Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124633/Gau-21825.inp" -scrdir="/scratch/webmo-13362/124633/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21826. 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-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; --------------------- 8. 2,6-dimethylphenol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 H 15 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50509 B2 1.39458 B3 1.39494 B4 1.38862 B5 1.38877 B6 1.39148 B7 1.08406 B8 1.08208 B9 1.08407 B10 1.50178 B11 1.09175 B12 1.09175 B13 1.08923 B14 1.36778 B15 0.96126 B16 1.09473 B17 1.08862 B18 1.09473 A1 120.16824 A2 122.08972 A3 117.99177 A4 121.22069 A5 118.12515 A6 118.91098 A7 120.2576 A8 119.96465 A9 122.55006 A10 110.83769 A11 110.83769 A12 110.69643 A13 116.25044 A14 109.8697 A15 111.71023 A16 110.62944 A17 111.71023 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 120.82316 D10 -120.82316 D11 0. D12 180. D13 180. D14 60.4755 D15 180. D16 -60.4755 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505088 3 6 0 1.205688 0.000000 2.205921 4 6 0 1.252460 0.000000 3.600082 5 6 0 0.048834 0.000000 4.292568 6 6 0 -1.167385 0.000000 3.622119 7 6 0 -1.183799 0.000000 2.236406 8 1 0 -2.128407 0.000000 1.704529 9 1 0 -2.096107 0.000000 4.177426 10 1 0 0.069619 0.000000 5.376441 11 6 0 2.584112 0.000000 4.294380 12 1 0 3.170181 -0.876221 4.010339 13 1 0 3.170181 0.876221 4.010339 14 1 0 2.454383 0.000000 5.375852 15 8 0 2.411435 0.000000 1.560166 16 1 0 2.272634 0.000000 0.608979 17 1 0 0.501213 -0.885007 -0.404956 18 1 0 -1.018818 0.000000 -0.383546 19 1 0 0.501213 0.885007 -0.404956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.513916 1.394579 0.000000 4 C 3.811725 2.440831 1.394945 0.000000 5 C 4.292846 2.787907 2.385876 1.388616 0.000000 6 C 3.805592 2.417562 2.763528 2.419945 1.388773 7 C 2.530394 1.391476 2.389682 2.791947 2.397329 8 H 2.726818 2.137731 3.371585 3.876001 3.382059 9 H 4.673816 3.396330 3.845606 3.397974 2.148029 10 H 5.376891 3.871978 3.367914 2.134143 1.084072 11 C 5.011919 3.802339 2.502341 1.501781 2.535279 12 H 5.186582 4.134500 2.807654 2.147959 3.254263 13 H 5.186582 4.134500 2.807654 2.147959 3.254263 14 H 5.909635 4.583319 3.407008 2.144290 2.638214 15 O 2.872131 2.412064 1.367781 2.346162 3.612188 16 H 2.352811 2.442924 1.920573 3.160293 4.302803 17 H 1.094733 2.163959 2.845382 4.169884 4.801522 18 H 1.088622 2.145910 3.413762 4.585629 4.796449 19 H 1.094733 2.163959 2.845382 4.169884 4.801522 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.144928 1.084056 0.000000 9 H 1.082077 2.144730 2.473108 0.000000 10 H 2.146584 3.380957 4.279515 2.475480 0.000000 11 C 3.811255 4.293298 5.377282 4.681680 2.737432 12 H 4.442179 4.782441 5.844618 5.341299 3.499641 13 H 4.442179 4.782441 5.844618 5.341299 3.499641 14 H 4.024026 4.805465 5.872017 4.705655 2.384765 15 O 4.130326 3.658279 4.542136 5.212291 4.477505 16 H 4.573045 3.820399 4.535349 5.640897 5.251854 17 H 4.448009 3.255655 3.485407 5.341117 5.864644 18 H 4.008419 2.625142 2.364581 4.686472 5.861923 19 H 4.448009 3.255655 3.485407 5.341117 5.864644 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.091751 1.752442 0.000000 14 H 1.089226 1.773346 1.773346 0.000000 15 O 2.739661 2.710499 2.710499 3.815928 0.000000 16 H 3.698540 3.625273 3.625273 4.770337 0.961262 17 H 5.215885 5.159292 5.451618 6.165700 2.879912 18 H 5.904583 6.133654 6.133654 6.725608 3.942671 19 H 5.215885 5.451618 5.159292 6.165700 2.879912 16 17 18 19 16 H 0.000000 17 H 2.224687 0.000000 18 H 3.437843 1.759031 0.000000 19 H 2.224687 1.770014 1.759031 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 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 2.513013 0.715074 0.000000 2 6 0 1.212140 -0.041907 0.000000 3 6 0 0.000000 0.647707 0.000000 4 6 0 -1.228520 -0.013057 0.000000 5 6 0 -1.221686 -1.401656 0.000000 6 6 0 -0.030511 -2.115653 0.000000 7 6 0 1.175439 -1.432899 0.000000 8 1 0 2.110238 -1.981833 0.000000 9 1 0 -0.043374 -3.197654 0.000000 10 1 0 -2.168949 -1.928823 0.000000 11 6 0 -2.498365 0.788716 0.000000 12 1 0 -2.547626 1.438123 0.876221 13 1 0 -2.547626 1.438123 -0.876221 14 1 0 -3.367853 0.132665 0.000000 15 8 0 -0.048291 2.014635 0.000000 16 1 0 0.843646 2.373065 0.000000 17 1 0 2.610939 1.351952 0.885007 18 1 0 3.356931 0.027396 0.000000 19 1 0 2.610939 1.351952 -0.885007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956160 1.7815257 1.0156847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1189048218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.26D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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") 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') 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(RM062X) = -386.050751143 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 303 NOA= 33 NOB= 33 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.32136318D+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= 19 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= 2.97D-13 3.33D-08 XBig12= 6.03D+01 2.89D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.97D-13 3.33D-08 XBig12= 4.17D-01 1.65D-01. 3 vectors produced by pass 2 Test12= 2.97D-13 3.33D-08 XBig12= 3.81D-03 3.05D-02. 3 vectors produced by pass 3 Test12= 2.97D-13 3.33D-08 XBig12= 6.20D-05 3.21D-03. 3 vectors produced by pass 4 Test12= 2.97D-13 3.33D-08 XBig12= 6.21D-07 1.68D-04. 3 vectors produced by pass 5 Test12= 2.97D-13 3.33D-08 XBig12= 6.58D-09 1.57D-05. 3 vectors produced by pass 6 Test12= 2.97D-13 3.33D-08 XBig12= 5.26D-11 1.58D-06. 3 vectors produced by pass 7 Test12= 2.97D-13 3.33D-08 XBig12= 4.22D-13 1.50D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 171.6992 Anisotropy = 28.6169 XX= 185.5498 YX= 10.5528 ZX= 0.0000 XY= 11.1413 YY= 168.2689 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 161.2788 Eigenvalues: 161.2788 163.0416 190.7771 2 C Isotropic = 50.7812 Anisotropy = 177.4959 XX= -27.3013 YX= -26.0827 ZX= 0.0000 XY= -35.8313 YY= 10.5331 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 169.1118 Eigenvalues: -44.6636 27.8953 169.1118 3 C Isotropic = 14.8071 Anisotropy = 155.9695 XX= 19.3346 YX= -2.3730 ZX= 0.0000 XY= -4.3736 YY= -93.7001 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 118.7868 Eigenvalues: -93.8007 19.4352 118.7868 4 C Isotropic = 43.6958 Anisotropy = 192.6136 XX= -37.5813 YX= 22.1085 ZX= 0.0000 XY= 30.0267 YY= -3.4362 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.1048 Eigenvalues: -51.6695 10.6520 172.1048 5 C Isotropic = 37.6814 Anisotropy = 179.9182 XX= -52.0946 YX= -47.3587 ZX= 0.0000 XY= -51.9702 YY= 7.5120 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.6269 Eigenvalues: -80.2119 35.6293 157.6269 6 C Isotropic = 49.6744 Anisotropy = 197.4530 XX= 42.2700 YX= -0.3245 ZX= 0.0000 XY= -0.8227 YY= -74.5566 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.3097 Eigenvalues: -74.5594 42.2729 181.3097 7 C Isotropic = 39.7897 Anisotropy = 176.5187 XX= -43.4186 YX= 51.0622 ZX= 0.0000 XY= 54.7105 YY= 5.3189 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.4688 Eigenvalues: -77.2805 39.1807 157.4688 8 H Isotropic = 24.3754 Anisotropy = 7.3174 XX= 24.3301 YX= 3.0931 ZX= 0.0000 XY= 2.4940 YY= 27.6687 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.1274 Eigenvalues: 21.1274 22.7451 29.2537 9 H Isotropic = 24.4534 Anisotropy = 5.8844 XX= 28.3762 YX= 0.0139 ZX= 0.0000 XY= 0.0391 YY= 24.0071 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9770 Eigenvalues: 20.9770 24.0069 28.3764 10 H Isotropic = 24.2564 Anisotropy = 7.3020 XX= 23.9628 YX= -3.1930 ZX= 0.0000 XY= -2.3936 YY= 27.6127 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.1936 Eigenvalues: 21.1936 22.4511 29.1244 11 C Isotropic = 169.0609 Anisotropy = 28.3975 XX= 183.6283 YX= -9.7897 ZX= 0.0000 XY= -9.4961 YY= 166.6868 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.8677 Eigenvalues: 156.8677 162.3225 187.9926 12 H Isotropic = 29.5524 Anisotropy = 8.3632 XX= 29.6249 YX= -1.8365 ZX= -1.7618 XY= -0.5636 YY= 29.7430 ZY= 3.7237 XZ= -2.8081 YZ= 5.2899 ZZ= 29.2894 Eigenvalues: 24.8377 28.6917 35.1279 13 H Isotropic = 29.5524 Anisotropy = 8.3632 XX= 29.6249 YX= -1.8365 ZX= 1.7618 XY= -0.5636 YY= 29.7430 ZY= -3.7237 XZ= 2.8081 YZ= -5.2899 ZZ= 29.2894 Eigenvalues: 24.8377 28.6917 35.1279 14 H Isotropic = 30.1041 Anisotropy = 8.0771 XX= 34.4897 YX= 3.2094 ZX= 0.0000 XY= 1.1699 YY= 30.6905 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.1322 Eigenvalues: 25.1322 29.6913 35.4889 15 O Isotropic = 210.3101 Anisotropy = 85.4444 XX= 164.8538 YX= -9.3949 ZX= 0.0000 XY= -7.6353 YY= 198.8035 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 267.2730 Eigenvalues: 162.8378 200.8195 267.2730 16 H Isotropic = 27.6399 Anisotropy = 13.3841 XX= 35.3853 YX= 2.5496 ZX= 0.0000 XY= 3.1277 YY= 29.7183 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.8160 Eigenvalues: 17.8160 28.5410 36.5626 17 H Isotropic = 29.8801 Anisotropy = 8.6387 XX= 29.8292 YX= 2.1528 ZX= 2.2370 XY= 0.7790 YY= 29.8125 ZY= 3.5141 XZ= 3.2995 YZ= 4.8014 ZZ= 29.9984 Eigenvalues: 25.5058 28.4952 35.6392 18 H Isotropic = 29.7717 Anisotropy = 8.1976 XX= 33.9916 YX= -3.4016 ZX= 0.0000 XY= -1.3839 YY= 30.6386 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.6848 Eigenvalues: 24.6848 29.3935 35.2367 19 H Isotropic = 29.8801 Anisotropy = 8.6387 XX= 29.8292 YX= 2.1528 ZX= -2.2370 XY= 0.7790 YY= 29.8125 ZY= -3.5141 XZ= -3.2995 YZ= -4.8014 ZZ= 29.9984 Eigenvalues: 25.5058 28.4952 35.6392 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.65322 -10.59578 -10.54731 -10.54623 -10.54141 Alpha occ. eigenvalues -- -10.53645 -10.53405 -10.52990 -10.52510 -1.18644 Alpha occ. eigenvalues -- -0.96172 -0.88781 -0.85013 -0.79070 -0.77080 Alpha occ. eigenvalues -- -0.69215 -0.66500 -0.61641 -0.56627 -0.53600 Alpha occ. eigenvalues -- -0.51886 -0.49287 -0.48502 -0.47759 -0.47455 Alpha occ. eigenvalues -- -0.46205 -0.45217 -0.44064 -0.40659 -0.40317 Alpha occ. eigenvalues -- -0.39282 -0.29319 -0.27223 Alpha virt. eigenvalues -- 0.00605 0.02104 0.02452 0.02615 0.03621 Alpha virt. eigenvalues -- 0.04163 0.04400 0.04425 0.05932 0.06860 Alpha virt. eigenvalues -- 0.06988 0.07432 0.08646 0.09155 0.10409 Alpha virt. eigenvalues -- 0.11626 0.11738 0.12251 0.12784 0.14441 Alpha virt. eigenvalues -- 0.15025 0.15840 0.16372 0.16526 0.17775 Alpha virt. eigenvalues -- 0.18020 0.18519 0.19812 0.20106 0.21338 Alpha virt. eigenvalues -- 0.21455 0.21619 0.21742 0.23255 0.23602 Alpha virt. eigenvalues -- 0.23746 0.24527 0.25183 0.25524 0.26183 Alpha virt. eigenvalues -- 0.26398 0.26824 0.27953 0.29593 0.30890 Alpha virt. eigenvalues -- 0.31806 0.31821 0.33449 0.34044 0.34365 Alpha virt. eigenvalues -- 0.36186 0.38613 0.40215 0.40998 0.41501 Alpha virt. eigenvalues -- 0.43067 0.44494 0.45625 0.50679 0.51264 Alpha virt. eigenvalues -- 0.54148 0.54774 0.55342 0.55916 0.57156 Alpha virt. eigenvalues -- 0.57784 0.58350 0.58821 0.60108 0.60346 Alpha virt. eigenvalues -- 0.60817 0.62133 0.62405 0.64198 0.65326 Alpha virt. eigenvalues -- 0.65513 0.66291 0.67400 0.68655 0.70106 Alpha virt. eigenvalues -- 0.70143 0.71381 0.72208 0.73576 0.75054 Alpha virt. eigenvalues -- 0.75365 0.77341 0.78177 0.78834 0.79379 Alpha virt. eigenvalues -- 0.79703 0.83170 0.85052 0.85853 0.87054 Alpha virt. eigenvalues -- 0.88010 0.88995 0.90307 0.90477 0.92638 Alpha virt. eigenvalues -- 0.93880 0.96539 0.97240 1.00546 1.02979 Alpha virt. eigenvalues -- 1.04370 1.05612 1.10083 1.10367 1.13233 Alpha virt. eigenvalues -- 1.15085 1.15252 1.16884 1.19309 1.20259 Alpha virt. eigenvalues -- 1.20796 1.22201 1.23979 1.24511 1.26822 Alpha virt. eigenvalues -- 1.28847 1.31001 1.31018 1.34794 1.36576 Alpha virt. eigenvalues -- 1.37181 1.37353 1.39384 1.41035 1.41318 Alpha virt. eigenvalues -- 1.43077 1.44682 1.47125 1.50219 1.50491 Alpha virt. eigenvalues -- 1.52699 1.56664 1.63000 1.63816 1.65252 Alpha virt. eigenvalues -- 1.67293 1.68968 1.72633 1.73858 1.77614 Alpha virt. eigenvalues -- 1.82135 1.82695 1.83796 1.83897 1.92238 Alpha virt. eigenvalues -- 1.93870 1.95849 1.98666 2.01796 2.05341 Alpha virt. eigenvalues -- 2.05561 2.11065 2.15829 2.20599 2.21995 Alpha virt. eigenvalues -- 2.23163 2.24937 2.25073 2.28362 2.33745 Alpha virt. eigenvalues -- 2.36328 2.36871 2.38416 2.39086 2.41225 Alpha virt. eigenvalues -- 2.44569 2.47302 2.48942 2.54600 2.62195 Alpha virt. eigenvalues -- 2.66147 2.66292 2.68770 2.73382 2.74416 Alpha virt. eigenvalues -- 2.74760 2.76318 2.78936 2.79809 2.80118 Alpha virt. eigenvalues -- 2.84776 2.91665 2.93186 2.94934 2.97319 Alpha virt. eigenvalues -- 2.98403 3.00289 3.04082 3.09985 3.13867 Alpha virt. eigenvalues -- 3.14326 3.17379 3.20761 3.21631 3.21928 Alpha virt. eigenvalues -- 3.25742 3.28275 3.28393 3.30469 3.31236 Alpha virt. eigenvalues -- 3.32517 3.33385 3.37842 3.38765 3.40946 Alpha virt. eigenvalues -- 3.41756 3.44361 3.48781 3.50279 3.50630 Alpha virt. eigenvalues -- 3.52720 3.53548 3.53985 3.59378 3.61158 Alpha virt. eigenvalues -- 3.61673 3.63739 3.64131 3.65924 3.66811 Alpha virt. eigenvalues -- 3.68612 3.71333 3.77023 3.77754 3.79484 Alpha virt. eigenvalues -- 3.81970 3.82701 3.85075 3.88065 3.92294 Alpha virt. eigenvalues -- 3.94882 3.99056 4.06194 4.07837 4.09369 Alpha virt. eigenvalues -- 4.11808 4.21521 4.21708 4.24541 4.25607 Alpha virt. eigenvalues -- 4.36813 4.38688 4.49319 4.63831 4.67171 Alpha virt. eigenvalues -- 4.85343 4.91616 5.15439 5.31598 5.71185 Alpha virt. eigenvalues -- 6.08345 6.86138 6.96991 7.05121 7.30800 Alpha virt. eigenvalues -- 7.35448 23.73971 24.02747 24.04825 24.17845 Alpha virt. eigenvalues -- 24.21241 24.23378 24.26993 24.37954 50.14262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.450820 -0.396143 -0.039565 -0.707205 0.219867 -0.039054 2 C -0.396143 8.556955 -1.562108 0.860106 -1.156087 0.825652 3 C -0.039565 -1.562108 9.646860 -1.956489 0.747737 -1.020681 4 C -0.707205 0.860106 -1.956489 8.139763 -0.885079 0.615585 5 C 0.219867 -1.156087 0.747737 -0.885079 7.632945 -0.276699 6 C -0.039054 0.825652 -1.020681 0.615585 -0.276699 5.897047 7 C 0.158853 -1.348947 0.874486 -0.620908 -0.015163 -0.348529 8 H 0.018342 0.001269 0.005865 -0.020790 0.027396 0.031994 9 H 0.002136 0.003281 -0.011136 0.003736 -0.001784 0.349713 10 H -0.001666 -0.007785 -0.011856 -0.010076 0.301218 0.019609 11 C -0.157220 -0.686754 -0.468749 -0.276435 0.275968 0.005502 12 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 13 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 14 H -0.000715 -0.007451 0.021821 -0.138503 -0.003654 0.025732 15 O 0.034379 -0.086876 0.608651 -0.396719 -0.049010 -0.000817 16 H -0.071296 -0.027829 -0.041550 0.117749 -0.010970 -0.000205 17 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 18 H 0.436299 -0.137660 0.030173 0.001999 0.001702 0.021008 19 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 7 8 9 10 11 12 1 C 0.158853 0.018342 0.002136 -0.001666 -0.157220 0.001785 2 C -1.348947 0.001269 0.003281 -0.007785 -0.686754 0.025200 3 C 0.874486 0.005865 -0.011136 -0.011856 -0.468749 -0.031054 4 C -0.620908 -0.020790 0.003736 -0.010076 -0.276435 -0.001271 5 C -0.015163 0.027396 -0.001784 0.301218 0.275968 -0.011526 6 C -0.348529 0.031994 0.349713 0.019609 0.005502 -0.002735 7 C 7.512184 0.272894 -0.003490 0.027075 0.286171 0.000341 8 H 0.272894 0.547368 -0.004766 -0.000394 -0.002945 -0.000001 9 H -0.003490 -0.004766 0.546005 -0.004464 0.002787 0.000010 10 H 0.027075 -0.000394 -0.004464 0.544255 0.017477 0.000196 11 C 0.286171 -0.002945 0.002787 0.017477 6.442986 0.383698 12 H 0.000341 -0.000001 0.000010 0.000196 0.383698 0.518142 13 H 0.000341 -0.000001 0.000010 0.000196 0.383698 -0.035510 14 H 0.000730 0.000001 -0.000047 0.003405 0.468402 -0.022536 15 O -0.015630 -0.000284 0.000104 -0.000427 -0.125017 0.000316 16 H -0.002939 -0.000122 -0.000001 0.000034 0.033248 -0.000380 17 H -0.011377 0.000194 0.000012 -0.000002 0.000479 -0.000029 18 H 0.016414 0.003552 -0.000047 0.000001 0.000447 0.000000 19 H -0.011377 0.000194 0.000012 -0.000002 0.000479 0.000011 13 14 15 16 17 18 1 C 0.001785 -0.000715 0.034379 -0.071296 0.390405 0.436299 2 C 0.025200 -0.007451 -0.086876 -0.027829 0.008259 -0.137660 3 C -0.031054 0.021821 0.608651 -0.041550 -0.044695 0.030173 4 C -0.001271 -0.138503 -0.396719 0.117749 0.011039 0.001999 5 C -0.011526 -0.003654 -0.049010 -0.010970 -0.000748 0.001702 6 C -0.002735 0.025732 -0.000817 -0.000205 -0.000164 0.021008 7 C 0.000341 0.000730 -0.015630 -0.002939 -0.011377 0.016414 8 H -0.000001 0.000001 -0.000284 -0.000122 0.000194 0.003552 9 H 0.000010 -0.000047 0.000104 -0.000001 0.000012 -0.000047 10 H 0.000196 0.003405 -0.000427 0.000034 -0.000002 0.000001 11 C 0.383698 0.468402 -0.125017 0.033248 0.000479 0.000447 12 H -0.035510 -0.022536 0.000316 -0.000380 -0.000029 0.000000 13 H 0.518142 -0.022536 0.000316 -0.000380 0.000011 0.000000 14 H -0.022536 0.524686 0.001248 0.000094 0.000000 -0.000001 15 O 0.000316 0.001248 8.161307 0.281840 0.001184 -0.000251 16 H -0.000380 0.000094 0.281840 0.436673 0.001190 0.000592 17 H 0.000011 0.000000 0.001184 0.001190 0.532749 -0.017580 18 H 0.000000 -0.000001 -0.000251 0.000592 -0.017580 0.496419 19 H -0.000029 0.000000 0.001184 0.001190 -0.047313 -0.017580 19 1 C 0.390405 2 C 0.008259 3 C -0.044695 4 C 0.011039 5 C -0.000748 6 C -0.000164 7 C -0.011377 8 H 0.000194 9 H 0.000012 10 H -0.000002 11 C 0.000479 12 H 0.000011 13 H -0.000029 14 H 0.000000 15 O 0.001184 16 H 0.001190 17 H -0.047313 18 H -0.017580 19 H 0.532749 Mulliken charges: 1 1 C -0.692210 2 C 1.103460 3 C -0.671959 4 C 1.253732 5 C -0.783838 6 C -0.100060 7 C -0.771131 8 H 0.120232 9 H 0.117929 10 H 0.123205 11 C -0.584223 12 H 0.175344 13 H 0.175344 14 H 0.149324 15 O -0.415498 16 H 0.283061 17 H 0.176387 18 H 0.164515 19 H 0.176387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174922 2 C 1.103460 3 C -0.671959 4 C 1.253732 5 C -0.660633 6 C 0.017870 7 C -0.650899 11 C -0.084210 15 O -0.132437 Electronic spatial extent (au): = 1176.9757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4294 Y= 0.3407 Z= 0.0000 Tot= 1.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8260 YY= -51.8459 ZZ= -58.0062 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7333 YY= 0.7135 ZZ= -5.4468 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3229 YYY= 5.1026 ZZZ= 0.0000 XYY= 9.1827 XXY= 3.1038 XXZ= 0.0000 XZZ= 0.3812 YZZ= 9.1366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.8573 YYYY= -599.3155 ZZZZ= -78.8238 XXXY= 1.8295 XXXZ= 0.0000 YYYX= 25.0490 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.2472 XXZZ= -166.4057 YYZZ= -128.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5401 N-N= 4.331189048218D+02 E-N=-1.764551478220D+03 KE= 3.845547801373D+02 Symmetry A' KE= 3.697312001139D+02 Symmetry A" KE= 1.482358002343D+01 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C8H10O1\ZDANOVSKAIA\26-Ma y-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\8. 2,6-dimethy lphenol\\0,1\C\C,1,1.505088302\C,2,1.394579094,1,120.1682444\C,3,1.394 944606,2,122.0897189,1,180.,0\C,4,1.388615817,3,117.99177,2,0.,0\C,5,1 .388772694,4,121.2206889,3,0.,0\C,2,1.391476089,3,118.1251466,4,0.,0\H ,7,1.084056136,2,118.9109835,3,180.,0\H,6,1.082077456,5,120.2576003,4, 180.,0\H,5,1.084072063,6,119.9646534,7,180.,0\C,4,1.501781032,5,122.55 00636,6,180.,0\H,11,1.091750584,4,110.8376856,5,120.8231562,0\H,11,1.0 91750584,4,110.8376856,5,-120.8231562,0\H,11,1.089225549,4,110.6964258 ,5,0.,0\O,3,1.367780749,4,116.2504385,5,180.,0\H,15,0.961261503,3,109. 8697002,4,180.,0\H,1,1.094733063,2,111.710226,3,60.47549636,0\H,1,1.08 8622351,2,110.6294408,3,180.,0\H,1,1.094733063,2,111.710226,3,-60.4754 9636,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-386.0507511\RMSD=5.899 e-09\Dipole=-0.1669736,0.,-0.553478\Quadrupole=-0.972853,-4.0495569,5. 0224098,0.,0.0152446,0.\PG=CS [SG(C8H6O1),X(H4)]\\@ 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 19 minutes 29.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 12:07:58 2017.