Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262433/Gau-393138.inp" -scrdir="/scratch/webmo-1704971/262433/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 393139. 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 28-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #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; -------------------------------- C10H10O4 SN2 product Cs isomer 2 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 C 8 B12 7 A11 6 D10 0 O 13 B13 8 A12 7 D11 0 H 13 B14 8 A13 7 D12 0 H 7 B15 8 A14 9 D13 0 H 6 B16 7 A15 8 D14 0 O 2 B17 1 A16 3 D15 0 C 18 B18 2 A17 3 D16 0 H 19 B19 18 A18 2 D17 0 H 19 B20 18 A19 2 D18 0 H 19 B21 18 A20 2 D19 0 H 3 B22 4 A21 5 D20 0 H 3 B23 4 A22 5 D21 0 Variables: B1 1.20549 B2 1.51706 B3 1.41638 B4 1.35692 B5 1.40517 B6 1.37649 B7 1.40531 B8 1.3961 B9 1.39697 B10 1.08014 B11 1.08437 B12 1.46357 B13 1.22036 B14 1.10658 B15 1.08277 B16 1.0826 B17 1.33533 B18 1.44666 B19 1.0856 B20 1.08855 B21 1.08855 B22 1.09378 B23 1.09378 A1 125.83414 A2 108.48474 A3 118.69096 A4 115.15696 A5 119.97706 A6 120.44548 A7 119.00068 A8 120.31501 A9 121.41043 A10 119.22645 A11 121.67503 A12 125.32659 A13 114.74059 A14 119.22017 A15 121.33673 A16 124.99683 A17 116.48449 A18 105.30908 A19 110.05709 A20 110.05709 A21 111.34226 A22 111.34226 D1 0. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 -60.70186 D19 60.70186 D20 -60.53375 D21 60.53375 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.205491 3 6 0 1.229900 0.000000 2.093637 4 8 0 2.380388 0.000000 1.267502 5 6 0 3.603814 0.000000 1.854403 6 6 0 4.692508 0.000000 0.966007 7 6 0 5.979222 0.000000 1.454985 8 6 0 6.214494 0.000000 2.840460 9 6 0 5.123997 0.000000 3.712187 10 6 0 3.819943 0.000000 3.234556 11 1 0 2.996284 0.000000 3.933329 12 1 0 5.295694 0.000000 4.782882 13 6 0 7.571133 0.000000 3.389608 14 8 0 8.598818 0.000000 2.731465 15 1 0 7.623322 0.000000 4.494952 16 1 0 6.822382 0.000000 0.775665 17 1 0 4.494683 0.000000 -0.098364 18 8 0 -1.093883 0.000000 1.971346 19 6 0 -2.365004 0.000000 1.280647 20 1 0 -3.116772 0.000000 2.063824 21 1 0 -2.454126 0.891737 0.662738 22 1 0 -2.454126 -0.891737 0.662738 23 1 0 1.198863 -0.886991 2.732889 24 1 0 1.198863 0.886991 2.732889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205491 0.000000 3 C 2.428162 1.517056 0.000000 4 O 2.696814 2.381196 1.416376 0.000000 5 C 4.052935 3.661770 2.385938 1.356917 0.000000 6 C 4.790908 4.698615 3.641594 2.331695 1.405170 7 C 6.153704 5.984425 4.792070 3.603714 2.408754 8 C 6.832872 6.425967 5.040230 4.144220 2.790691 9 C 6.327375 5.704286 4.217072 3.674762 2.400483 10 C 5.005428 4.325398 2.830197 2.437543 1.396973 11 H 4.944573 4.052015 2.550408 2.736049 2.165878 12 H 7.135849 6.390783 4.874702 4.566936 3.382078 13 C 8.295270 7.879875 6.472309 5.607778 4.253996 14 O 9.022226 8.733170 7.396470 6.388431 5.071420 15 H 8.849838 8.302746 6.829507 6.156687 4.809256 16 H 6.866334 6.835908 5.745686 4.469140 3.394533 17 H 4.495760 4.679980 3.932389 2.517109 2.146380 18 O 2.254503 1.335333 2.326999 3.544849 4.699153 19 C 2.689479 2.366197 3.685686 4.745410 5.996330 20 H 3.738133 3.232801 4.346774 5.554538 6.723848 21 H 2.693910 2.666929 4.051508 4.953126 6.238101 22 H 2.693910 2.666929 4.051508 4.953126 6.238101 23 H 3.113311 2.134706 1.093782 2.080892 2.709664 24 H 3.113311 2.134706 1.093782 2.080892 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.376492 0.000000 8 C 2.414542 1.405309 0.000000 9 C 2.779872 2.413787 1.396098 0.000000 10 C 2.430573 2.798099 2.426765 1.388773 0.000000 11 H 3.417920 3.878158 3.398711 2.139174 1.080138 12 H 3.864243 3.397369 2.148767 1.084375 2.138962 13 C 3.763020 2.505384 1.463569 2.468306 3.754394 14 O 4.286735 2.914050 2.386814 3.610567 4.805283 15 H 4.587278 3.456077 2.173049 2.619035 4.006781 16 H 2.138362 1.082772 2.152419 3.392296 3.880823 17 H 1.082599 2.148661 3.405060 3.862167 3.400534 18 O 5.873077 7.091928 7.359873 6.456978 5.073597 19 C 7.064522 8.346046 8.720137 7.873851 6.486241 20 H 7.886067 9.116347 9.363529 8.404010 7.034815 21 H 7.208436 8.517289 8.982352 8.217195 6.839107 22 H 7.208436 8.517289 8.982352 8.217195 6.839107 23 H 4.014247 5.027089 5.094593 4.141553 2.812202 24 H 4.014247 5.027089 5.094593 4.141553 2.812202 11 12 13 14 15 11 H 0.000000 12 H 2.451331 0.000000 13 C 4.607047 2.668115 0.000000 14 O 5.729996 3.888308 1.220363 0.000000 15 H 4.660998 2.345369 1.106576 2.015311 0.000000 16 H 4.960833 4.288190 2.719067 2.642136 3.804551 17 H 4.301134 4.946533 4.650859 4.985163 5.557601 18 O 4.536392 6.980791 8.780318 9.722460 9.075145 19 C 5.981650 8.423298 10.157487 11.059397 10.492779 20 H 6.392535 8.840976 10.769820 11.734598 11.011812 21 H 6.418640 8.822160 10.427696 11.280177 10.818319 22 H 6.418640 8.822160 10.427696 11.280177 10.818319 23 H 2.336350 4.666182 6.467137 7.452925 6.720513 24 H 2.336350 4.666182 6.467137 7.452925 6.720513 16 17 18 19 20 16 H 0.000000 17 H 2.486384 0.000000 18 O 8.006054 5.959511 0.000000 19 C 9.201253 6.996926 1.446655 0.000000 20 H 10.022282 7.912604 2.025001 1.085597 0.000000 21 H 9.319954 7.047015 2.087561 1.088554 1.788109 22 H 9.319954 7.047015 2.087561 1.088554 1.788109 23 H 6.020086 4.434544 2.573594 3.949292 4.456356 24 H 6.020086 4.434544 2.573594 3.949292 4.456356 21 22 23 24 21 H 0.000000 22 H 1.783474 0.000000 23 H 4.560014 4.198795 0.000000 24 H 4.198795 4.560014 1.773982 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 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 8 0 -2.707681 -2.491948 -0.000000 2 6 0 -1.541596 -2.797650 -0.000000 3 6 0 -0.370590 -1.833180 -0.000000 4 8 0 -0.877966 -0.510799 -0.000000 5 6 0 0.000000 0.523802 0.000000 6 6 0 -0.583272 1.802198 0.000000 7 6 0 0.216021 2.922850 0.000000 8 6 0 1.615870 2.799087 0.000000 9 6 0 2.182561 1.523175 0.000000 10 6 0 1.389846 0.382871 0.000000 11 1 0 1.856905 -0.591066 -0.000000 12 1 0 3.261798 1.417740 0.000000 13 6 0 2.491099 3.972121 0.000000 14 8 0 2.115082 5.133111 0.000000 15 1 0 3.573546 3.742298 0.000000 16 1 0 -0.227275 3.910718 0.000000 17 1 0 -1.663017 1.880755 0.000000 18 8 0 -1.078175 -4.049990 -0.000000 19 6 0 -2.068641 -5.104404 -0.000000 20 1 0 -1.501707 -6.030205 -0.000000 21 1 0 -2.688952 -5.033917 0.891737 22 1 0 -2.688952 -5.033917 -0.891737 23 1 0 0.239895 -2.025311 -0.886991 24 1 0 0.239895 -2.025311 0.886991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3209558 0.2280554 0.2139771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0181895236 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.25D-07 NBFU= 307 130 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') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (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) = -688.183440732 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 438 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 437 NOA= 51 NOB= 51 NVA= 386 NVB= 386 **** Warning!!: The largest alpha MO coefficient is 0.16361579D+03 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= 24 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= 6.56D-13 3.33D-08 XBig12= 2.92D+02 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.56D-13 3.33D-08 XBig12= 7.29D-01 3.18D-01. 3 vectors produced by pass 2 Test12= 6.56D-13 3.33D-08 XBig12= 3.14D-03 2.75D-02. 3 vectors produced by pass 3 Test12= 6.56D-13 3.33D-08 XBig12= 2.02D-05 1.49D-03. 3 vectors produced by pass 4 Test12= 6.56D-13 3.33D-08 XBig12= 6.99D-08 7.58D-05. 3 vectors produced by pass 5 Test12= 6.56D-13 3.33D-08 XBig12= 2.45D-10 3.99D-06. 3 vectors produced by pass 6 Test12= 6.56D-13 3.33D-08 XBig12= 8.42D-13 1.63D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -99.7059 Anisotropy = 633.7435 XX= -329.9301 YX= 75.9757 ZX= -0.0000 XY= 72.8066 YY= -291.9772 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 322.7898 Eigenvalues: -387.7271 -234.1803 322.7898 2 C Isotropic = 8.9591 Anisotropy = 83.6617 XX= 46.9267 YX= -18.3405 ZX= 0.0000 XY= -44.0132 YY= -84.7830 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 64.7336 Eigenvalues: -91.7900 53.9337 64.7336 3 C Isotropic = 115.8093 Anisotropy = 61.5196 XX= 94.3668 YX= 3.7282 ZX= -0.0000 XY= -15.0962 YY= 156.3050 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 96.7559 Eigenvalues: 93.8495 96.7559 156.8223 4 O Isotropic = 194.2471 Anisotropy = 74.7313 XX= 201.5428 YX= 83.7297 ZX= 0.0000 XY= 47.9533 YY= 142.1258 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 239.0726 Eigenvalues: 99.6007 239.0726 244.0680 5 C Isotropic = 13.4593 Anisotropy = 142.3423 XX= -17.1481 YX= -35.4278 ZX= 0.0000 XY= -32.8368 YY= -50.8283 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 108.3541 Eigenvalues: -72.0487 4.0723 108.3541 6 C Isotropic = 59.0810 Anisotropy = 151.6132 XX= -28.4309 YX= 11.8477 ZX= 0.0000 XY= 11.9093 YY= 45.5173 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 160.1564 Eigenvalues: -30.2921 47.3786 160.1564 7 C Isotropic = 48.3786 Anisotropy = 199.3060 XX= -2.1658 YX= 33.7719 ZX= 0.0000 XY= 42.5049 YY= -33.9477 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.2492 Eigenvalues: -59.3733 23.2598 181.2492 8 C Isotropic = 47.1739 Anisotropy = 175.6484 XX= 0.1804 YX= -20.4966 ZX= -0.0000 XY= -17.1974 YY= -22.9316 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 164.2728 Eigenvalues: -33.4833 10.7321 164.2728 9 C Isotropic = 40.8004 Anisotropy = 191.4317 XX= -62.4716 YX= 14.0043 ZX= -0.0000 XY= -2.6290 YY= 16.4514 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 168.4216 Eigenvalues: -62.8794 16.8591 168.4216 10 C Isotropic = 71.5912 Anisotropy = 150.8383 XX= 40.6337 YX= 24.4261 ZX= -0.0000 XY= 39.5177 YY= 1.9898 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.1500 Eigenvalues: -16.0452 58.6687 172.1500 11 H Isotropic = 25.0926 Anisotropy = 8.4934 XX= 29.2269 YX= 2.6257 ZX= 0.0000 XY= 3.0981 YY= 25.3946 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.6563 Eigenvalues: 20.6563 23.8666 30.7549 12 H Isotropic = 24.1370 Anisotropy = 5.5383 XX= 23.2754 YX= 1.6998 ZX= 0.0000 XY= 0.8069 YY= 27.4842 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6513 Eigenvalues: 21.6513 22.9305 27.8292 13 C Isotropic = -12.5980 Anisotropy = 136.3740 XX= -98.0132 YX= -15.5182 ZX= 0.0000 XY= -11.1504 YY= -18.0988 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 78.3180 Eigenvalues: -100.1794 -15.9326 78.3180 14 O Isotropic = -301.5275 Anisotropy = 1010.5051 XX= -408.4607 YX= 70.1895 ZX= 0.0000 XY= 145.0957 YY= -868.2644 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 372.1425 Eigenvalues: -892.2165 -384.5087 372.1425 15 H Isotropic = 21.5762 Anisotropy = 3.2889 XX= 22.1254 YX= 2.5889 ZX= 0.0000 XY= -1.2481 YY= 23.4953 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.1079 Eigenvalues: 19.1079 21.8519 23.7688 16 H Isotropic = 23.5085 Anisotropy = 6.2009 XX= 25.6362 YX= 2.2908 ZX= 0.0000 XY= 2.4407 YY= 24.8528 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.0365 Eigenvalues: 20.0365 22.8465 27.6424 17 H Isotropic = 24.4635 Anisotropy = 7.1111 XX= 23.6104 YX= 0.4792 ZX= -0.0000 XY= 0.1535 YY= 29.1863 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.5939 Eigenvalues: 20.5939 23.5925 29.2042 18 O Isotropic = 146.1398 Anisotropy = 148.0046 XX= -3.1600 YX= -165.8670 ZX= -0.0000 XY= -2.4190 YY= 216.2575 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 225.3219 Eigenvalues: -31.7121 225.3219 244.8095 19 C Isotropic = 128.1426 Anisotropy = 74.0931 XX= 129.9803 YX= 36.6255 ZX= -0.0000 XY= 43.4247 YY= 143.8524 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 110.5952 Eigenvalues: 96.2947 110.5952 177.5380 20 H Isotropic = 28.3450 Anisotropy = 7.1906 XX= 27.1006 YX= 1.1565 ZX= 0.0000 XY= -0.4805 YY= 33.1198 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.8146 Eigenvalues: 24.8146 27.0816 33.1387 21 H Isotropic = 27.9893 Anisotropy = 8.0655 XX= 28.1928 YX= 1.9799 ZX= -3.1398 XY= 3.9240 YY= 28.2372 ZY= -2.4608 XZ= -2.8604 YZ= -1.6214 ZZ= 27.5380 Eigenvalues: 24.7093 25.8923 33.3664 22 H Isotropic = 27.9893 Anisotropy = 8.0655 XX= 28.1928 YX= 1.9799 ZX= 3.1398 XY= 3.9240 YY= 28.2372 ZY= 2.4608 XZ= 2.8604 YZ= 1.6214 ZZ= 27.5380 Eigenvalues: 24.7093 25.8923 33.3664 23 H Isotropic = 27.4099 Anisotropy = 6.4275 XX= 26.3603 YX= 0.3033 ZX= -1.7398 XY= -0.8697 YY= 30.5778 ZY= 2.3131 XZ= -2.4374 YZ= 2.4272 ZZ= 25.2915 Eigenvalues: 23.2421 27.2926 31.6949 24 H Isotropic = 27.4099 Anisotropy = 6.4275 XX= 26.3603 YX= 0.3033 ZX= 1.7398 XY= -0.8697 YY= 30.5778 ZY= -2.3131 XZ= 2.4374 YZ= -2.4272 ZZ= 25.2915 Eigenvalues: 23.2421 27.2926 31.6949 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') (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') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (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 -- -19.19487 -19.18540 -19.13228 -19.11639 -10.32390 Alpha occ. eigenvalues -- -10.26665 -10.26465 -10.25760 -10.24459 -10.20360 Alpha occ. eigenvalues -- -10.19663 -10.19530 -10.19055 -10.19027 -1.13589 Alpha occ. eigenvalues -- -1.10262 -1.04368 -1.04142 -0.88291 -0.81102 Alpha occ. eigenvalues -- -0.77648 -0.77242 -0.72861 -0.65448 -0.64174 Alpha occ. eigenvalues -- -0.59893 -0.58304 -0.56644 -0.54201 -0.53183 Alpha occ. eigenvalues -- -0.50857 -0.49472 -0.49189 -0.48737 -0.46709 Alpha occ. eigenvalues -- -0.44896 -0.44753 -0.43187 -0.42754 -0.41015 Alpha occ. eigenvalues -- -0.40968 -0.39309 -0.38869 -0.38397 -0.35771 Alpha occ. eigenvalues -- -0.34473 -0.33248 -0.30349 -0.28189 -0.26193 Alpha occ. eigenvalues -- -0.25155 Alpha virt. eigenvalues -- -0.07049 -0.03693 -0.01655 -0.01323 0.00000 Alpha virt. eigenvalues -- 0.01249 0.01751 0.01769 0.02706 0.02933 Alpha virt. eigenvalues -- 0.03026 0.04153 0.05059 0.05262 0.06020 Alpha virt. eigenvalues -- 0.06351 0.07160 0.07580 0.07782 0.09247 Alpha virt. eigenvalues -- 0.09467 0.10000 0.10918 0.11009 0.11329 Alpha virt. eigenvalues -- 0.12164 0.12710 0.12865 0.13467 0.13693 Alpha virt. eigenvalues -- 0.14454 0.14941 0.15403 0.15692 0.16001 Alpha virt. eigenvalues -- 0.16920 0.17212 0.17746 0.18084 0.18547 Alpha virt. eigenvalues -- 0.19267 0.19667 0.19971 0.20331 0.21088 Alpha virt. eigenvalues -- 0.21361 0.21375 0.21962 0.22166 0.22673 Alpha virt. eigenvalues -- 0.23132 0.23642 0.24266 0.25551 0.25792 Alpha virt. eigenvalues -- 0.26187 0.26492 0.27478 0.27859 0.28205 Alpha virt. eigenvalues -- 0.28271 0.28912 0.29766 0.30846 0.31207 Alpha virt. eigenvalues -- 0.31489 0.32045 0.32363 0.32459 0.33527 Alpha virt. eigenvalues -- 0.34135 0.35226 0.35499 0.36691 0.37536 Alpha virt. eigenvalues -- 0.38373 0.39721 0.40467 0.41062 0.43837 Alpha virt. eigenvalues -- 0.44851 0.45038 0.45657 0.46673 0.47224 Alpha virt. eigenvalues -- 0.48659 0.49414 0.49649 0.50419 0.51044 Alpha virt. eigenvalues -- 0.51387 0.51484 0.52278 0.53459 0.54000 Alpha virt. eigenvalues -- 0.54414 0.55288 0.56104 0.56367 0.58078 Alpha virt. eigenvalues -- 0.58610 0.59508 0.60434 0.60722 0.62102 Alpha virt. eigenvalues -- 0.62361 0.62938 0.63810 0.64628 0.65959 Alpha virt. eigenvalues -- 0.67171 0.67315 0.67951 0.68740 0.68980 Alpha virt. eigenvalues -- 0.69233 0.70389 0.72619 0.73317 0.73944 Alpha virt. eigenvalues -- 0.74752 0.75747 0.76419 0.76930 0.77723 Alpha virt. eigenvalues -- 0.77871 0.78364 0.80137 0.81433 0.81954 Alpha virt. eigenvalues -- 0.83258 0.83554 0.84993 0.86500 0.87005 Alpha virt. eigenvalues -- 0.87634 0.89782 0.90475 0.91896 0.93102 Alpha virt. eigenvalues -- 0.94206 0.95490 0.97865 0.98838 0.99003 Alpha virt. eigenvalues -- 1.01200 1.02486 1.03934 1.05514 1.05943 Alpha virt. eigenvalues -- 1.06902 1.08447 1.08630 1.09165 1.11212 Alpha virt. eigenvalues -- 1.11487 1.12910 1.13595 1.13802 1.15041 Alpha virt. eigenvalues -- 1.16951 1.17625 1.18224 1.19273 1.20143 Alpha virt. eigenvalues -- 1.22043 1.22232 1.23697 1.24479 1.24904 Alpha virt. eigenvalues -- 1.28467 1.28856 1.30375 1.31684 1.32689 Alpha virt. eigenvalues -- 1.33460 1.34057 1.34470 1.36481 1.38424 Alpha virt. eigenvalues -- 1.40946 1.41815 1.43134 1.45624 1.46723 Alpha virt. eigenvalues -- 1.49265 1.51168 1.52429 1.52571 1.54387 Alpha virt. eigenvalues -- 1.54949 1.55812 1.58789 1.59689 1.61485 Alpha virt. eigenvalues -- 1.63127 1.64221 1.66334 1.70359 1.71078 Alpha virt. eigenvalues -- 1.71614 1.73328 1.74441 1.76129 1.77189 Alpha virt. eigenvalues -- 1.78213 1.78363 1.80173 1.83196 1.85872 Alpha virt. eigenvalues -- 1.86056 1.88404 1.92342 1.93501 1.94226 Alpha virt. eigenvalues -- 1.95882 1.98841 2.01298 2.05212 2.06380 Alpha virt. eigenvalues -- 2.07383 2.11891 2.14130 2.14231 2.16591 Alpha virt. eigenvalues -- 2.18842 2.21605 2.24852 2.25846 2.26054 Alpha virt. eigenvalues -- 2.28431 2.32411 2.34301 2.35421 2.36710 Alpha virt. eigenvalues -- 2.40593 2.43901 2.44155 2.47695 2.49432 Alpha virt. eigenvalues -- 2.52763 2.56343 2.56840 2.60915 2.61477 Alpha virt. eigenvalues -- 2.62719 2.64124 2.64966 2.68142 2.70507 Alpha virt. eigenvalues -- 2.73049 2.73423 2.73517 2.73947 2.75955 Alpha virt. eigenvalues -- 2.77277 2.79143 2.80469 2.84494 2.87172 Alpha virt. eigenvalues -- 2.87629 2.88895 2.92821 2.94878 2.96697 Alpha virt. eigenvalues -- 3.00293 3.07192 3.07627 3.09070 3.09930 Alpha virt. eigenvalues -- 3.10040 3.10803 3.12682 3.13287 3.16696 Alpha virt. eigenvalues -- 3.20596 3.20623 3.24024 3.24139 3.27284 Alpha virt. eigenvalues -- 3.28403 3.30452 3.31635 3.33125 3.33797 Alpha virt. eigenvalues -- 3.34784 3.35522 3.36165 3.37532 3.38952 Alpha virt. eigenvalues -- 3.41261 3.42030 3.42863 3.44392 3.46847 Alpha virt. eigenvalues -- 3.47767 3.48471 3.50337 3.51807 3.55070 Alpha virt. eigenvalues -- 3.57019 3.57293 3.58005 3.59764 3.59859 Alpha virt. eigenvalues -- 3.61328 3.62290 3.63327 3.64068 3.67944 Alpha virt. eigenvalues -- 3.69316 3.71187 3.74032 3.76065 3.76639 Alpha virt. eigenvalues -- 3.81318 3.82734 3.86860 3.88475 3.91681 Alpha virt. eigenvalues -- 3.94627 3.94970 3.95915 3.98522 4.03908 Alpha virt. eigenvalues -- 4.05967 4.09790 4.12364 4.15022 4.15628 Alpha virt. eigenvalues -- 4.16836 4.19629 4.23038 4.34221 4.47094 Alpha virt. eigenvalues -- 4.54261 4.67544 4.79418 4.90971 4.96874 Alpha virt. eigenvalues -- 5.01430 5.04454 5.06505 5.23222 5.25968 Alpha virt. eigenvalues -- 5.27480 5.36711 5.50527 5.70688 6.01267 Alpha virt. eigenvalues -- 6.04278 6.07380 6.75989 6.79718 6.86514 Alpha virt. eigenvalues -- 6.87223 6.90571 6.96447 6.97961 6.99143 Alpha virt. eigenvalues -- 7.01684 7.02630 7.09249 7.12648 7.21056 Alpha virt. eigenvalues -- 7.22309 7.24332 7.25180 7.37994 7.45194 Alpha virt. eigenvalues -- 7.49800 7.55366 23.72787 23.95897 23.97488 Alpha virt. eigenvalues -- 23.98959 24.02715 24.04925 24.11534 24.13503 Alpha virt. eigenvalues -- 24.15949 24.19545 49.96204 49.99570 49.99910 Alpha virt. eigenvalues -- 50.05123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081725 0.416102 0.005164 0.040112 -0.008595 0.027724 2 C 0.416102 8.156627 -2.866970 -0.399653 0.210898 1.141872 3 C 0.005164 -2.866970 8.600856 0.575271 -0.411936 -1.462698 4 O 0.040112 -0.399653 0.575271 8.421304 0.327316 -1.060294 5 C -0.008595 0.210898 -0.411936 0.327316 9.864951 -1.091802 6 C 0.027724 1.141872 -1.462698 -1.060294 -1.091802 15.185829 7 C -0.000683 -0.035040 0.185399 0.040036 0.168865 -1.910719 8 C 0.000411 -0.045753 -0.166615 -0.012703 -1.384113 0.755968 9 C 0.000713 -0.050068 0.146231 0.047150 -0.949626 -1.372828 10 C -0.009124 -1.397119 1.210358 0.473145 -0.450635 -5.004236 11 H 0.000094 -0.006112 0.003844 -0.008229 -0.108698 0.004136 12 H 0.000001 -0.000567 0.001518 -0.000347 0.017533 -0.018124 13 C 0.000028 -0.012975 -0.034911 0.007743 -0.314883 0.288991 14 O -0.000000 -0.000059 -0.000266 0.000030 0.006134 0.013130 15 H -0.000000 0.000029 0.000111 -0.000052 0.023921 -0.014846 16 H 0.000000 0.000204 -0.000041 -0.000768 0.011626 -0.074631 17 H -0.000049 -0.004865 0.003296 0.006282 -0.059763 0.467981 18 O -0.077604 0.002320 0.068048 -0.000650 0.008618 0.007424 19 C -0.019733 0.149353 -0.327169 -0.002761 0.015856 0.023858 20 H 0.002512 -0.006512 0.025182 -0.000000 -0.000217 -0.000053 21 H -0.003246 0.003500 -0.008333 0.000028 -0.000541 -0.000181 22 H -0.003246 0.003500 -0.008333 0.000028 -0.000541 -0.000181 23 H -0.003178 -0.032797 0.441896 -0.029180 -0.086941 -0.032915 24 H -0.003178 -0.032797 0.441896 -0.029180 -0.086941 -0.032915 7 8 9 10 11 12 1 O -0.000683 0.000411 0.000713 -0.009124 0.000094 0.000001 2 C -0.035040 -0.045753 -0.050068 -1.397119 -0.006112 -0.000567 3 C 0.185399 -0.166615 0.146231 1.210358 0.003844 0.001518 4 O 0.040036 -0.012703 0.047150 0.473145 -0.008229 -0.000347 5 C 0.168865 -1.384113 -0.949626 -0.450635 -0.108698 0.017533 6 C -1.910719 0.755968 -1.372828 -5.004236 0.004136 -0.018124 7 C 7.883211 0.179073 -0.389903 -0.057228 -0.010268 0.012124 8 C 0.179073 7.378519 0.450419 -0.906577 0.014087 -0.084671 9 C -0.389903 0.450419 6.676603 1.680892 -0.013380 0.404626 10 C -0.057228 -0.906577 1.680892 10.175220 0.457862 0.007677 11 H -0.010268 0.014087 -0.013380 0.457862 0.577712 -0.006142 12 H 0.012124 -0.084671 0.404626 0.007677 -0.006142 0.575443 13 C 0.189035 -0.556276 -0.478378 -0.020240 0.004542 -0.010580 14 O -0.185084 0.011966 0.060119 0.010739 -0.000009 0.000171 15 H -0.072116 -0.224777 0.183169 0.069263 0.000052 0.008807 16 H 0.428322 -0.030043 0.020668 0.000621 0.000097 -0.000378 17 H -0.131947 0.030108 0.003501 0.034634 -0.000350 0.000097 18 O -0.000760 -0.000646 -0.000459 0.004071 -0.000036 0.000001 19 C -0.000891 -0.000466 -0.002182 -0.035702 -0.000019 0.000001 20 H 0.000003 0.000004 0.000003 0.000425 0.000000 0.000000 21 H -0.000005 -0.000007 0.000003 -0.000034 -0.000000 0.000000 22 H -0.000005 -0.000007 0.000003 -0.000034 -0.000000 0.000000 23 H 0.000186 -0.001885 0.018050 0.071746 -0.001389 0.000047 24 H 0.000186 -0.001885 0.018050 0.071746 -0.001389 0.000047 13 14 15 16 17 18 1 O 0.000028 -0.000000 -0.000000 0.000000 -0.000049 -0.077604 2 C -0.012975 -0.000059 0.000029 0.000204 -0.004865 0.002320 3 C -0.034911 -0.000266 0.000111 -0.000041 0.003296 0.068048 4 O 0.007743 0.000030 -0.000052 -0.000768 0.006282 -0.000650 5 C -0.314883 0.006134 0.023921 0.011626 -0.059763 0.008618 6 C 0.288991 0.013130 -0.014846 -0.074631 0.467981 0.007424 7 C 0.189035 -0.185084 -0.072116 0.428322 -0.131947 -0.000760 8 C -0.556276 0.011966 -0.224777 -0.030043 0.030108 -0.000646 9 C -0.478378 0.060119 0.183169 0.020668 0.003501 -0.000459 10 C -0.020240 0.010739 0.069263 0.000621 0.034634 0.004071 11 H 0.004542 -0.000009 0.000052 0.000097 -0.000350 -0.000036 12 H -0.010580 0.000171 0.008807 -0.000378 0.000097 0.000001 13 C 5.924862 0.415994 0.360052 -0.015178 0.003020 -0.000081 14 O 0.415994 8.150540 -0.068714 0.006599 0.000098 -0.000000 15 H 0.360052 -0.068714 0.656924 0.000251 0.000031 -0.000000 16 H -0.015178 0.006599 0.000251 0.533682 -0.005575 0.000000 17 H 0.003020 0.000098 0.000031 -0.005575 0.547174 -0.000006 18 O -0.000081 -0.000000 -0.000000 0.000000 -0.000006 8.303068 19 C -0.000051 -0.000000 0.000000 0.000001 -0.000013 0.198389 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.044949 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031837 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031837 23 H -0.000481 0.000000 0.000000 -0.000001 0.000109 0.007261 24 H -0.000481 0.000000 0.000000 -0.000001 0.000109 0.007261 19 20 21 22 23 24 1 O -0.019733 0.002512 -0.003246 -0.003246 -0.003178 -0.003178 2 C 0.149353 -0.006512 0.003500 0.003500 -0.032797 -0.032797 3 C -0.327169 0.025182 -0.008333 -0.008333 0.441896 0.441896 4 O -0.002761 -0.000000 0.000028 0.000028 -0.029180 -0.029180 5 C 0.015856 -0.000217 -0.000541 -0.000541 -0.086941 -0.086941 6 C 0.023858 -0.000053 -0.000181 -0.000181 -0.032915 -0.032915 7 C -0.000891 0.000003 -0.000005 -0.000005 0.000186 0.000186 8 C -0.000466 0.000004 -0.000007 -0.000007 -0.001885 -0.001885 9 C -0.002182 0.000003 0.000003 0.000003 0.018050 0.018050 10 C -0.035702 0.000425 -0.000034 -0.000034 0.071746 0.071746 11 H -0.000019 0.000000 -0.000000 -0.000000 -0.001389 -0.001389 12 H 0.000001 0.000000 0.000000 0.000000 0.000047 0.000047 13 C -0.000051 0.000000 -0.000000 -0.000000 -0.000481 -0.000481 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H -0.000013 0.000000 0.000000 0.000000 0.000109 0.000109 18 O 0.198389 -0.044949 -0.031837 -0.031837 0.007261 0.007261 19 C 4.869733 0.395718 0.420462 0.420462 -0.000566 -0.000566 20 H 0.395718 0.546392 -0.027818 -0.027818 0.000005 0.000005 21 H 0.420462 -0.027818 0.531185 -0.031640 -0.000050 0.000147 22 H 0.420462 -0.027818 -0.031640 0.531185 0.000147 -0.000050 23 H -0.000566 0.000005 -0.000050 0.000147 0.552983 -0.051522 24 H -0.000566 0.000005 0.000147 -0.000050 -0.051522 0.552983 Mulliken charges: 1 1 O -0.445949 2 C 0.806882 3 C -0.421798 4 O -0.394630 5 C 0.299517 6 C 0.159510 7 C -0.291793 8 C 0.595868 9 C -0.453374 10 C -0.387468 11 H 0.093595 12 H 0.092716 13 C 0.250251 14 O -0.421387 15 H 0.077896 16 H 0.124542 17 H 0.106128 18 O -0.417597 19 C -0.103711 20 H 0.137119 21 H 0.148368 22 H 0.148368 23 H 0.148473 24 H 0.148473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.445949 2 C 0.806882 3 C -0.124852 4 O -0.394630 5 C 0.299517 6 C 0.265639 7 C -0.167251 8 C 0.595868 9 C -0.360658 10 C -0.293873 13 C 0.328146 14 O -0.421387 18 O -0.417597 19 C 0.330143 Electronic spatial extent (au): = 4732.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2182 Y= -6.4875 Z= 0.0000 Tot= 6.6009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.2910 YY= -89.6523 ZZ= -81.8401 XY= -6.0576 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6368 YY= -4.7245 ZZ= 3.0877 XY= -6.0576 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2993 YYY= -293.7321 ZZZ= 0.0000 XYY= -104.6894 XXY= -11.4613 XXZ= 0.0000 XZZ= -9.1824 YZZ= -15.1868 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1448.0761 YYYY= -5009.7531 ZZZZ= -98.6100 XXXY= -1002.7903 XXXZ= -0.0000 YYYX= -1121.3516 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1017.8560 XXZZ= -258.3361 YYZZ= -775.0579 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -322.1225 N-N= 8.150181895236D+02 E-N=-3.238787789348D+03 KE= 6.855461857941D+02 Symmetry A' KE= 6.581094055485D+02 Symmetry A" KE= 2.743678024558D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H10O4\ESSELMAN\28-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H10O4 SN2 product Cs isomer 2\\ 0,1\O\C,1,1.205490747\C,2,1.517055514,1,125.8341407\O,3,1.416376332,2, 108.4847359,1,0.,0\C,4,1.356916919,3,118.6909557,2,180.,0\C,5,1.405169 939,4,115.1569636,3,180.,0\C,6,1.376491992,5,119.9770587,4,180.,0\C,7, 1.405309398,6,120.4454776,5,0.,0\C,8,1.396098178,7,119.0006794,6,0.,0\ C,5,1.39697296,6,120.3150119,7,0.,0\H,10,1.080137672,5,121.4104335,6,1 80.,0\H,9,1.084374954,10,119.2264535,5,180.,0\C,8,1.46356912,7,121.675 0295,6,180.,0\O,13,1.220363292,8,125.3265881,7,0.,0\H,13,1.106575853,8 ,114.7405859,7,180.,0\H,7,1.082771688,8,119.2201659,9,180.,0\H,6,1.082 598941,7,121.3367259,8,180.,0\O,2,1.335333104,1,124.9968258,3,180.,0\C ,18,1.446655377,2,116.4844892,3,180.,0\H,19,1.085597371,18,105.3090757 ,2,180.,0\H,19,1.088553642,18,110.057088,2,-60.70185545,0\H,19,1.08855 3642,18,110.057088,2,60.70185545,0\H,3,1.093782104,4,111.3422596,5,-60 .53375127,0\H,3,1.093782104,4,111.3422596,5,60.53375127,0\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-688.1834407\RMSD=4.034e-09\Dipole=-2.3474 266,0.,1.1108571\Quadrupole=-5.4179278,2.2956225,3.1223053,0.,-2.76426 17,0.\PG=CS [SG(C10H6O4),X(H4)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 26 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 46.2 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 14:46:57 2025.