Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/255694/Gau-2161.inp" -scrdir="/scratch/webmo-13362/255694/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2163. 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. 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 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 18-Apr-2018 ****************************************** ------------------------------------ #N HF/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=9,16=1,25=1,30=1/1,2,8,3; 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; -------- C11H12O2 -------- 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 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 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 5 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 2 D15 0 O 3 B18 4 A17 5 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.42901 B2 1.34912 B3 1.4624 B4 1.34911 B5 1.47177 B6 1.39857 B7 1.37885 B8 1.38406 B9 1.38413 B10 1.37887 B11 1.0799 B12 1.07996 B13 1.08001 B14 1.08004 B15 1.0799 B16 1.08002 B17 1.07993 B18 1.21615 B19 1.53003 B20 1.08994 B21 1.09001 B22 1.09006 B23 1.08993 B24 1.08997 A1 116.99575 A2 119.99594 A3 119.9938 A4 120.00557 A5 120.16862 A6 119.81583 A7 120.1804 A8 120.34548 A9 120.17174 A10 120.0902 A11 119.91326 A12 119.82753 A13 119.9078 A14 120.08892 A15 119.99741 A16 120.00152 A17 120.00279 A18 109.46589 A19 109.47117 A20 109.47325 A21 109.46974 A22 109.47295 A23 109.47545 D1 179.99891 D2 172.94386 D3 -10.96145 D4 136.38007 D5 179.9802 D6 -0.00418 D7 0.02501 D8 -0.30505 D9 -179.97579 D10 179.97632 D11 -179.9988 D12 179.97346 D13 -0.04826 D14 169.04408 D15 -7.05648 D16 -6.77937 D17 179.99999 D18 -60.00071 D19 60.00033 D20 179.9998 D21 -60.00123 D22 60.00395 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 1.429006 3 6 0 1.202120 0.000000 2.041404 4 6 0 1.278661 0.000024 3.501802 5 6 0 2.471954 -0.143508 4.114615 6 6 0 3.656430 -0.539187 3.335802 7 6 0 4.881184 0.103194 3.543927 8 6 0 5.986327 -0.273613 2.810514 9 6 0 5.885972 -1.284576 1.870566 10 6 0 4.677263 -1.924795 1.658524 11 6 0 3.564323 -1.563464 2.387964 12 1 0 2.622038 -2.064109 2.221728 13 1 0 4.606767 -2.712466 0.923057 14 1 0 6.755244 -1.575162 1.299298 15 1 0 6.932764 0.221751 2.969723 16 1 0 4.960948 0.892430 4.276682 17 1 0 2.558031 0.031874 5.176817 18 1 0 0.380049 0.114933 4.089628 19 8 0 2.222022 -0.005108 1.378989 20 6 0 -1.442572 0.000000 -0.509875 21 1 0 -1.956335 -0.889935 -0.146526 22 1 0 -1.956402 0.889977 -0.146515 23 1 0 -1.442645 0.000003 -1.599931 24 1 0 0.513776 0.889929 -0.363343 25 1 0 0.513740 -0.889965 -0.363398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429006 0.000000 3 C 2.369055 1.349119 0.000000 4 C 3.727947 2.435458 1.462402 0.000000 5 C 4.802209 3.652896 2.435422 1.349107 0.000000 6 C 4.978733 4.158855 2.826629 2.443787 1.471767 7 C 6.032912 5.320667 3.975392 3.604247 2.488160 8 C 6.618910 6.149759 4.853353 4.766013 3.750790 9 C 6.308235 6.040677 4.859815 5.053558 4.241852 10 C 5.322812 5.063033 3.990997 4.318923 3.750834 11 C 4.566310 4.008543 2.853862 2.984858 2.488145 12 H 4.008953 3.429874 2.511818 2.775590 2.700788 13 H 5.425109 5.369894 4.494418 5.008375 4.619850 14 H 7.057098 6.937671 5.819712 6.109435 5.321862 15 H 7.545306 7.105364 5.809582 5.683411 4.619851 16 H 6.610405 5.789361 4.463372 3.867308 2.700838 17 H 5.774424 4.537689 3.416186 2.107956 1.080018 18 H 4.108857 2.690085 2.210030 1.079929 2.107957 19 O 2.615152 2.222591 1.216150 2.322992 2.750504 20 C 1.530028 2.416666 3.674700 4.847542 6.060530 21 H 2.154228 2.664870 3.943964 4.956563 6.190656 22 H 2.154307 2.664927 3.944022 4.956599 6.231827 23 H 2.154299 3.354949 4.500456 5.782144 6.928256 24 H 1.089935 2.066023 2.654920 4.039347 4.995454 25 H 1.089966 2.066078 2.654991 4.039425 4.944128 6 7 8 9 10 6 C 0.000000 7 C 1.398568 0.000000 8 C 2.403097 1.378847 0.000000 9 C 2.770086 2.394919 1.384058 0.000000 10 C 2.403178 2.776521 2.401485 1.384132 0.000000 11 C 1.398579 2.418289 2.776395 2.394898 1.378869 12 H 2.153257 3.398405 3.856292 3.374057 2.135546 13 H 3.383432 3.856450 3.378414 2.138460 1.079957 14 H 3.850095 3.371548 2.137530 1.080010 2.137591 15 H 3.383401 2.133717 1.080035 2.138443 3.378489 16 H 2.153265 1.079901 2.135582 3.374080 3.856421 17 H 2.218542 2.840503 4.176832 4.872322 4.549514 18 H 3.425026 4.534110 5.763459 6.099021 5.341985 19 O 2.484328 3.430719 4.036255 3.911933 3.129145 20 C 6.409351 7.512247 8.141768 7.811798 6.771940 21 H 6.614587 7.833097 8.497636 8.107168 6.952248 22 H 6.758175 7.809673 8.554818 8.384518 7.428770 23 H 7.117075 8.152346 8.643872 8.209941 7.195530 24 H 5.059874 5.912696 6.432419 6.211225 5.417125 25 H 4.866582 5.943746 6.356321 5.831569 4.742780 11 12 13 14 15 11 C 0.000000 12 H 1.079899 0.000000 13 H 2.133741 2.458874 0.000000 14 H 3.371544 4.263020 2.459873 0.000000 15 H 3.856402 4.936296 4.267169 2.459822 0.000000 16 H 3.398416 4.293538 4.936347 4.263018 2.458864 17 H 3.366812 3.623505 5.461061 5.935849 4.903632 18 H 3.981492 3.641949 5.990534 7.161388 6.648585 19 O 2.290912 2.260466 3.636574 4.798075 4.977247 20 C 5.992569 5.314438 6.782718 8.541571 9.072102 21 H 6.111869 5.286662 6.894920 8.857288 9.484879 22 H 6.551440 5.941154 7.562855 9.168428 9.443238 23 H 6.589193 5.948721 7.093542 8.836971 9.543500 24 H 4.784837 4.455749 5.602201 6.913536 7.263553 25 H 4.162890 3.536440 4.661474 6.495416 7.317751 16 17 18 19 20 16 H 0.000000 17 H 2.706439 0.000000 18 H 4.650175 2.435669 0.000000 19 O 4.087043 3.812843 3.279458 0.000000 20 C 8.044416 6.953007 4.948796 4.122752 0.000000 21 H 8.401809 7.040398 4.940997 4.535282 1.089935 22 H 8.210629 7.032376 4.899450 4.537353 1.090006 23 H 8.737106 7.869609 5.975492 4.722687 1.090056 24 H 6.427066 5.967295 4.521886 2.599022 2.154238 25 H 6.669703 5.976863 4.566961 2.595595 2.154216 21 22 23 24 25 21 H 0.000000 22 H 1.779913 0.000000 23 H 1.779959 1.780005 0.000000 24 H 3.052273 2.479676 2.479658 0.000000 25 H 2.479577 3.052349 2.479617 1.779895 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 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 6 0 -3.111629 -0.837642 -0.326546 2 8 0 -2.567247 0.426580 0.057445 3 6 0 -1.232836 0.581843 -0.066505 4 6 0 -0.606388 1.849235 0.307529 5 6 0 0.738171 1.959252 0.319702 6 6 0 1.576263 0.755835 0.195257 7 6 0 2.696506 0.763010 -0.641998 8 6 0 3.476849 -0.368363 -0.752808 9 6 0 3.154158 -1.508918 -0.038230 10 6 0 2.046847 -1.523987 0.792106 11 6 0 1.259797 -0.398846 0.918156 12 1 0 0.396399 -0.411940 1.566657 13 1 0 1.801285 -2.417867 1.346168 14 1 0 3.769360 -2.391899 -0.129291 15 1 0 4.342038 -0.364604 -1.399268 16 1 0 2.949327 1.652039 -1.200474 17 1 0 1.199578 2.930493 0.420866 18 1 0 -1.220035 2.696996 0.573960 19 8 0 -0.550331 -0.333840 -0.484516 20 6 0 -4.627233 -0.824892 -0.117338 21 1 0 -4.847345 -0.638661 0.933770 22 1 0 -5.071540 -0.037797 -0.726588 23 1 0 -5.042559 -1.789225 -0.410235 24 1 0 -2.891502 -1.023873 -1.377650 25 1 0 -2.667421 -1.624737 0.282704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8563097 0.4387496 0.3812970 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 754.6254254032 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 219 RedAO= T EigKep= 4.29D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -573.225686720 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 219 NBasis= 219 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 219 NOA= 47 NOB= 47 NVA= 172 NVB= 172 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= 25 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= 2.69D-13 3.33D-08 XBig12= 1.34D+01 1.24D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.69D-13 3.33D-08 XBig12= 1.99D-01 2.42D-01. 3 vectors produced by pass 2 Test12= 2.69D-13 3.33D-08 XBig12= 4.93D-03 3.15D-02. 3 vectors produced by pass 3 Test12= 2.69D-13 3.33D-08 XBig12= 7.06D-05 2.17D-03. 3 vectors produced by pass 4 Test12= 2.69D-13 3.33D-08 XBig12= 1.30D-06 3.56D-04. 3 vectors produced by pass 5 Test12= 2.69D-13 3.33D-08 XBig12= 3.29D-08 3.92D-05. 3 vectors produced by pass 6 Test12= 2.69D-13 3.33D-08 XBig12= 5.06D-10 3.99D-06. 3 vectors produced by pass 7 Test12= 2.69D-13 3.33D-08 XBig12= 8.34D-12 6.34D-07. 3 vectors produced by pass 8 Test12= 2.69D-13 3.33D-08 XBig12= 1.64D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 145.3532 Anisotropy = 50.3860 XX= 140.8123 YX= 20.0137 ZX= 4.9316 XY= 12.9253 YY= 167.2002 ZY= 13.7942 XZ= 3.7320 YZ= 13.0182 ZZ= 128.0472 Eigenvalues: 123.8474 133.2683 178.9439 2 O Isotropic = 188.3362 Anisotropy = 155.0428 XX= 290.2879 YX= 59.4583 ZX= 12.6127 XY= -22.8532 YY= 52.3426 ZY= -65.9859 XZ= -2.9182 YZ= -40.3379 ZZ= 222.3780 Eigenvalues: 35.6823 237.6281 291.6980 3 C Isotropic = 31.4693 Anisotropy = 110.5508 XX= -37.0783 YX= -68.6649 ZX= -7.0547 XY= -47.1580 YY= 36.3342 ZY= -21.1637 XZ= 16.8834 YZ= -17.0586 ZZ= 95.1520 Eigenvalues: -69.0854 58.3235 105.1698 4 C Isotropic = 89.7868 Anisotropy = 117.6452 XX= 115.4890 YX= 7.1813 ZX= 1.9607 XY= 14.0606 YY= -4.6969 ZY= -48.1522 XZ= -1.8193 YZ= -33.0608 ZZ= 158.5683 Eigenvalues: -15.0603 116.2037 168.2170 5 C Isotropic = 38.4362 Anisotropy = 191.0408 XX= 44.1235 YX= -11.8748 ZX= -8.4447 XY= -14.1198 YY= -87.4358 ZY= -31.3290 XZ= -5.7254 YZ= -52.7267 ZZ= 158.6208 Eigenvalues: -95.8144 45.3263 165.7967 6 C Isotropic = 68.6248 Anisotropy = 178.5047 XX= 68.2485 YX= 63.3502 ZX= 63.6848 XY= 54.2692 YY= 7.7444 ZY= 29.4885 XZ= 61.4562 YZ= 31.5900 ZZ= 129.8815 Eigenvalues: -28.4860 46.7325 187.6279 7 C Isotropic = 75.1650 Anisotropy = 172.8492 XX= 95.8515 YX= 9.0906 ZX= 70.7387 XY= 4.5612 YY= 16.3768 ZY= 68.7852 XZ= 56.3805 YZ= 76.5662 ZZ= 113.2668 Eigenvalues: -28.0265 63.1238 190.3978 8 C Isotropic = 80.1414 Anisotropy = 172.5449 XX= 50.9963 YX= 24.4860 ZX= 98.2773 XY= 24.8667 YY= 82.9486 ZY= 28.5121 XZ= 101.2171 YZ= 29.5529 ZZ= 106.4794 Eigenvalues: -24.8383 70.0912 195.1713 9 C Isotropic = 73.3269 Anisotropy = 182.5956 XX= 73.5515 YX= 65.8418 ZX= 63.7192 XY= 69.7100 YY= 10.6711 ZY= 24.9531 XZ= 68.0367 YZ= 19.1390 ZZ= 135.7583 Eigenvalues: -34.6289 59.5524 195.0573 10 C Isotropic = 82.5123 Anisotropy = 168.3987 XX= 106.4821 YX= 3.9692 ZX= 66.1586 XY= 5.3141 YY= 25.3126 ZY= 65.8742 XZ= 67.0682 YZ= 66.6971 ZZ= 115.7421 Eigenvalues: -16.9249 69.6837 194.7781 11 C Isotropic = 60.0974 Anisotropy = 184.7021 XX= 36.4041 YX= 29.1467 ZX= 108.1754 XY= 11.8920 YY= 58.0760 ZY= 35.5904 XZ= 98.0382 YZ= 46.2094 ZZ= 85.8122 Eigenvalues: -45.8163 42.8763 183.2321 12 H Isotropic = 24.3220 Anisotropy = 8.0330 XX= 25.2013 YX= -2.6038 ZX= 2.1094 XY= -2.8267 YY= 26.0714 ZY= -2.1949 XZ= 2.5739 YZ= -2.2415 ZZ= 21.6934 Eigenvalues: 20.3645 22.9242 29.6773 13 H Isotropic = 25.7291 Anisotropy = 4.3819 XX= 26.4963 YX= -1.9912 ZX= -2.3741 XY= -1.8234 YY= 26.6894 ZY= -0.9926 XZ= -2.0238 YZ= -1.2836 ZZ= 24.0016 Eigenvalues: 21.8987 26.6382 28.6504 14 H Isotropic = 25.3726 Anisotropy = 3.5184 XX= 25.6551 YX= -0.7758 ZX= -2.7629 XY= -0.4307 YY= 26.1179 ZY= -1.4773 XZ= -1.8458 YZ= -2.0043 ZZ= 24.3447 Eigenvalues: 21.8708 26.5287 27.7182 15 H Isotropic = 25.5392 Anisotropy = 3.4306 XX= 25.5549 YX= -1.2650 ZX= -2.5601 XY= -0.9372 YY= 27.2636 ZY= -1.4162 XZ= -1.7568 YZ= -1.1546 ZZ= 23.7992 Eigenvalues: 21.8264 26.9650 27.8263 16 H Isotropic = 25.4948 Anisotropy = 5.5389 XX= 27.2784 YX= -1.3808 ZX= -3.3867 XY= -1.1624 YY= 25.8967 ZY= -0.3126 XZ= -2.4246 YZ= 0.2135 ZZ= 23.3093 Eigenvalues: 21.6748 25.6222 29.1874 17 H Isotropic = 24.5930 Anisotropy = 4.7347 XX= 26.9924 YX= -0.3466 ZX= -1.6532 XY= -2.2171 YY= 22.8851 ZY= -0.3398 XZ= -1.0835 YZ= -0.4461 ZZ= 23.9015 Eigenvalues: 22.1351 23.8945 27.7495 18 H Isotropic = 27.2075 Anisotropy = 4.9084 XX= 30.4740 YX= -1.0491 ZX= -0.9012 XY= 1.2822 YY= 26.3566 ZY= -0.3868 XZ= 0.6640 YZ= 0.4108 ZZ= 24.7920 Eigenvalues: 24.7894 26.3534 30.4798 19 O Isotropic = -82.0670 Anisotropy = 624.9928 XX= -275.7436 YX= -5.2918 ZX= 83.1906 XY= 45.2112 YY= -255.9203 ZY= -217.5151 XZ= 102.8196 YZ= -75.7708 ZZ= 285.4628 Eigenvalues: -332.2793 -248.5166 334.5948 20 C Isotropic = 184.4250 Anisotropy = 19.1420 XX= 196.6486 YX= 4.9733 ZX= -1.6220 XY= -0.1607 YY= 183.9090 ZY= 4.6440 XZ= -2.9976 YZ= 3.9455 ZZ= 172.7175 Eigenvalues: 170.9165 185.1723 197.1863 21 H Isotropic = 31.2523 Anisotropy = 8.0451 XX= 31.7846 YX= -0.1199 ZX= -3.7337 XY= 0.4038 YY= 27.5304 ZY= 1.1613 XZ= -2.6448 YZ= 0.6019 ZZ= 34.4420 Eigenvalues: 27.3260 29.8153 36.6157 22 H Isotropic = 31.2937 Anisotropy = 8.7028 XX= 33.3756 YX= -3.0690 ZX= 2.5672 XY= -2.3441 YY= 30.9687 ZY= -3.3139 XZ= 2.6603 YZ= -2.6381 ZZ= 29.5367 Eigenvalues: 27.1556 29.6298 37.0956 23 H Isotropic = 31.7317 Anisotropy = 9.8801 XX= 32.8284 YX= 4.2749 ZX= 0.8587 XY= 4.2360 YY= 34.3100 ZY= 1.8448 XZ= 1.1988 YZ= 1.9082 ZZ= 28.0568 Eigenvalues: 27.5291 29.3476 38.3185 24 H Isotropic = 29.0600 Anisotropy = 5.7819 XX= 30.0927 YX= 2.1782 ZX= -0.5774 XY= 1.4549 YY= 26.6331 ZY= 4.0973 XZ= -0.2398 YZ= 3.4360 ZZ= 30.4541 Eigenvalues: 23.8219 30.4435 32.9146 25 H Isotropic = 28.9062 Anisotropy = 5.2132 XX= 31.0005 YX= 0.7016 ZX= 0.9280 XY= -0.3901 YY= 31.8165 ZY= -2.7112 XZ= 1.8462 YZ= -1.5418 ZZ= 23.9017 Eigenvalues: 23.1236 31.2134 32.3817 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60222 -20.52734 -11.37724 -11.28561 -11.26987 Alpha occ. eigenvalues -- -11.24159 -11.23165 -11.22780 -11.22721 -11.22396 Alpha occ. eigenvalues -- -11.22359 -11.21777 -11.21530 -1.45300 -1.34605 Alpha occ. eigenvalues -- -1.15262 -1.08859 -1.03803 -1.00836 -0.99530 Alpha occ. eigenvalues -- -0.89903 -0.84346 -0.81981 -0.79615 -0.75529 Alpha occ. eigenvalues -- -0.71425 -0.68299 -0.67629 -0.65119 -0.63831 Alpha occ. eigenvalues -- -0.61944 -0.59947 -0.58792 -0.57443 -0.56983 Alpha occ. eigenvalues -- -0.55297 -0.54588 -0.51117 -0.49948 -0.49484 Alpha occ. eigenvalues -- -0.48592 -0.48296 -0.44728 -0.43392 -0.38939 Alpha occ. eigenvalues -- -0.32294 -0.29305 Alpha virt. eigenvalues -- 0.08047 0.16323 0.18078 0.23901 0.24817 Alpha virt. eigenvalues -- 0.26036 0.27270 0.29501 0.30349 0.30716 Alpha virt. eigenvalues -- 0.31087 0.31881 0.32012 0.34084 0.34771 Alpha virt. eigenvalues -- 0.34923 0.35621 0.38888 0.40577 0.42464 Alpha virt. eigenvalues -- 0.46363 0.48889 0.49549 0.50616 0.52458 Alpha virt. eigenvalues -- 0.54194 0.59303 0.62862 0.68092 0.73685 Alpha virt. eigenvalues -- 0.74109 0.74814 0.74938 0.75104 0.76516 Alpha virt. eigenvalues -- 0.76994 0.78487 0.79460 0.81652 0.82544 Alpha virt. eigenvalues -- 0.83330 0.84164 0.84453 0.84724 0.85187 Alpha virt. eigenvalues -- 0.86504 0.87800 0.91469 0.91931 0.93420 Alpha virt. eigenvalues -- 0.94462 0.97540 0.98520 1.01365 1.03401 Alpha virt. eigenvalues -- 1.07719 1.09731 1.11252 1.11773 1.12167 Alpha virt. eigenvalues -- 1.12649 1.12684 1.13123 1.14495 1.16287 Alpha virt. eigenvalues -- 1.16614 1.17158 1.18440 1.19039 1.20343 Alpha virt. eigenvalues -- 1.21027 1.22972 1.23981 1.24637 1.27350 Alpha virt. eigenvalues -- 1.27862 1.33861 1.34336 1.35746 1.39216 Alpha virt. eigenvalues -- 1.42364 1.42607 1.45267 1.48115 1.50017 Alpha virt. eigenvalues -- 1.56411 1.58946 1.61530 1.63166 1.65791 Alpha virt. eigenvalues -- 1.66643 1.68328 1.72911 1.73075 1.76669 Alpha virt. eigenvalues -- 1.78301 1.80053 1.80848 1.81737 1.85551 Alpha virt. eigenvalues -- 1.89754 1.91661 1.97737 2.02325 2.06739 Alpha virt. eigenvalues -- 2.11188 2.11938 2.14469 2.19041 2.19520 Alpha virt. eigenvalues -- 2.20243 2.22850 2.23515 2.26590 2.27576 Alpha virt. eigenvalues -- 2.30838 2.31660 2.32833 2.34724 2.38487 Alpha virt. eigenvalues -- 2.40425 2.41840 2.45585 2.47988 2.48320 Alpha virt. eigenvalues -- 2.50132 2.51092 2.52747 2.53105 2.55238 Alpha virt. eigenvalues -- 2.60855 2.63806 2.64550 2.66823 2.67265 Alpha virt. eigenvalues -- 2.68671 2.69191 2.70400 2.81769 2.88007 Alpha virt. eigenvalues -- 2.92401 2.93266 2.96253 2.97186 3.01057 Alpha virt. eigenvalues -- 3.03106 3.04772 3.08821 3.12460 3.13136 Alpha virt. eigenvalues -- 3.14867 3.15547 3.25323 3.29790 3.35931 Alpha virt. eigenvalues -- 3.45398 3.54915 3.63678 3.84259 4.45001 Alpha virt. eigenvalues -- 4.54136 4.54504 4.56555 4.60508 4.66535 Alpha virt. eigenvalues -- 4.70348 4.77487 4.81193 4.86042 4.90316 Alpha virt. eigenvalues -- 4.98909 5.18509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811382 0.164371 -0.026085 0.003259 -0.000074 0.000018 2 O 0.164371 8.474714 0.270944 -0.062603 0.001803 0.000040 3 C -0.026085 0.270944 4.043275 0.437768 -0.046856 -0.002457 4 C 0.003259 -0.062603 0.437768 5.143031 0.607115 -0.067014 5 C -0.000074 0.001803 -0.046856 0.607115 4.888472 0.394373 6 C 0.000018 0.000040 -0.002457 -0.067014 0.394373 4.786673 7 C 0.000001 -0.000002 0.000576 0.001365 -0.044603 0.567401 8 C 0.000000 0.000000 -0.000039 -0.000118 0.003586 -0.042644 9 C 0.000000 0.000000 -0.000020 0.000013 0.000201 -0.030723 10 C -0.000003 -0.000014 0.000020 0.000567 0.003888 -0.039799 11 C 0.000066 -0.000511 0.001502 -0.006924 -0.037730 0.558992 12 H 0.000056 -0.000164 0.000573 0.002760 -0.001021 -0.037779 13 H 0.000000 0.000000 0.000003 -0.000006 -0.000129 0.002232 14 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000324 15 H 0.000000 0.000000 0.000000 0.000001 -0.000124 0.002167 16 H 0.000000 0.000000 0.000007 0.000158 -0.001148 -0.037619 17 H 0.000001 -0.000036 0.002086 -0.035866 0.384405 -0.031159 18 H -0.000115 0.002334 -0.024833 0.373748 -0.029789 0.002386 19 O -0.000415 -0.087044 0.537311 -0.079303 -0.008257 -0.033539 20 C 0.343408 -0.042451 0.002921 0.000047 0.000000 0.000000 21 H -0.035580 0.001083 -0.000132 -0.000010 0.000000 0.000000 22 H -0.035561 0.001070 -0.000108 -0.000010 0.000000 0.000000 23 H -0.036998 0.002419 -0.000016 0.000001 0.000000 0.000000 24 H 0.404143 -0.034929 -0.002557 0.000029 0.000004 0.000008 25 H 0.403252 -0.035665 -0.003268 -0.000029 0.000018 -0.000013 7 8 9 10 11 12 1 C 0.000001 0.000000 0.000000 -0.000003 0.000066 0.000056 2 O -0.000002 0.000000 0.000000 -0.000014 -0.000511 -0.000164 3 C 0.000576 -0.000039 -0.000020 0.000020 0.001502 0.000573 4 C 0.001365 -0.000118 0.000013 0.000567 -0.006924 0.002760 5 C -0.044603 0.003586 0.000201 0.003888 -0.037730 -0.001021 6 C 0.567401 -0.042644 -0.030723 -0.039799 0.558992 -0.037779 7 C 4.895126 0.540484 -0.046781 -0.038325 -0.027612 0.002398 8 C 0.540484 4.899728 0.566836 -0.041318 -0.039142 0.000184 9 C -0.046781 0.566836 4.871379 0.545260 -0.044502 0.002569 10 C -0.038325 -0.041318 0.545260 4.894603 0.557354 -0.025459 11 C -0.027612 -0.039142 -0.044502 0.557354 4.881332 0.386839 12 H 0.002398 0.000184 0.002569 -0.025459 0.386839 0.473969 13 H 0.000357 0.002537 -0.031603 0.382321 -0.029510 -0.001678 14 H 0.002704 -0.031335 0.382383 -0.031684 0.002794 -0.000118 15 H -0.030897 0.382645 -0.030445 0.002474 0.000349 0.000012 16 H 0.381868 -0.028144 0.002582 0.000169 0.002311 -0.000112 17 H -0.002307 0.000000 0.000009 -0.000047 0.002639 0.000056 18 H -0.000101 0.000001 0.000000 0.000004 0.000003 -0.000119 19 O -0.000975 0.000267 0.000241 -0.002110 -0.068013 -0.010865 20 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000010 0.000006 25 H 0.000000 0.000000 0.000000 0.000015 0.000043 0.000053 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000115 2 O 0.000000 0.000000 0.000000 0.000000 -0.000036 0.002334 3 C 0.000003 0.000000 0.000000 0.000007 0.002086 -0.024833 4 C -0.000006 0.000000 0.000001 0.000158 -0.035866 0.373748 5 C -0.000129 0.000004 -0.000124 -0.001148 0.384405 -0.029789 6 C 0.002232 0.000324 0.002167 -0.037619 -0.031159 0.002386 7 C 0.000357 0.002704 -0.030897 0.381868 -0.002307 -0.000101 8 C 0.002537 -0.031335 0.382645 -0.028144 0.000000 0.000001 9 C -0.031603 0.382383 -0.030445 0.002582 0.000009 0.000000 10 C 0.382321 -0.031684 0.002474 0.000169 -0.000047 0.000004 11 C -0.029510 0.002794 0.000349 0.002311 0.002639 0.000003 12 H -0.001678 -0.000118 0.000012 -0.000112 0.000056 -0.000119 13 H 0.483318 -0.001818 -0.000122 0.000012 0.000002 0.000000 14 H -0.001818 0.481659 -0.001809 -0.000121 0.000000 0.000000 15 H -0.000122 -0.001809 0.483113 -0.001713 0.000000 0.000000 16 H 0.000012 -0.000121 -0.001713 0.481624 0.001536 -0.000007 17 H 0.000002 0.000000 0.000000 0.001536 0.456837 -0.001784 18 H 0.000000 0.000000 0.000000 -0.000007 -0.001784 0.458634 19 O 0.000052 -0.000001 -0.000001 -0.000024 -0.000029 0.002477 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000016 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 25 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000004 19 20 21 22 23 24 1 C -0.000415 0.343408 -0.035580 -0.035561 -0.036998 0.404143 2 O -0.087044 -0.042451 0.001083 0.001070 0.002419 -0.034929 3 C 0.537311 0.002921 -0.000132 -0.000108 -0.000016 -0.002557 4 C -0.079303 0.000047 -0.000010 -0.000010 0.000001 0.000029 5 C -0.008257 0.000000 0.000000 0.000000 0.000000 0.000004 6 C -0.033539 0.000000 0.000000 0.000000 0.000000 0.000008 7 C -0.000975 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.002110 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.068013 0.000001 0.000000 0.000000 0.000000 0.000010 12 H -0.010865 0.000000 0.000000 0.000000 0.000000 0.000006 13 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.002477 -0.000016 0.000002 0.000002 0.000000 0.000005 19 O 8.338524 0.000641 -0.000010 -0.000009 0.000012 0.002741 20 C 0.000641 5.118590 0.386096 0.386460 0.387954 -0.044747 21 H -0.000010 0.386096 0.524604 -0.025657 -0.024010 0.004283 22 H -0.000009 0.386460 -0.025657 0.522531 -0.023844 -0.004046 23 H 0.000012 0.387954 -0.024010 -0.023844 0.527322 -0.000500 24 H 0.002741 -0.044747 0.004283 -0.004046 -0.000500 0.529600 25 H 0.003505 -0.045139 -0.004091 0.004321 -0.000467 -0.034694 25 1 C 0.403252 2 O -0.035665 3 C -0.003268 4 C -0.000029 5 C 0.000018 6 C -0.000013 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000015 11 C 0.000043 12 H 0.000053 13 H 0.000002 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000004 19 O 0.003505 20 C -0.045139 21 H -0.004091 22 H 0.004321 23 H -0.000467 24 H -0.034694 25 H 0.538028 Mulliken charges: 1 1 C 0.004873 2 O -0.655360 3 C 0.809386 4 C -0.317982 5 C -0.114138 6 C 0.008131 7 C -0.200677 8 C -0.213526 9 C -0.187399 10 C -0.207916 11 C -0.140293 12 H 0.207840 13 H 0.194030 14 H 0.197018 15 H 0.194348 16 H 0.198621 17 H 0.223655 18 H 0.217162 19 O -0.595179 20 C -0.493767 21 H 0.173423 22 H 0.174851 23 H 0.168126 24 H 0.180644 25 H 0.174126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.359643 2 O -0.655360 3 C 0.809386 4 C -0.100820 5 C 0.109517 6 C 0.008131 7 C -0.002055 8 C -0.019178 9 C 0.009620 10 C -0.013885 11 C 0.067547 19 O -0.595179 20 C 0.022633 Electronic spatial extent (au): = 2948.3471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8142 Y= 0.7302 Z= 0.5053 Tot= 1.2048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9704 YY= -68.4207 ZZ= -77.3693 XY= 3.5312 XZ= -1.9267 YZ= -1.7104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9498 YY= 3.4994 ZZ= -5.4492 XY= 3.5312 XZ= -1.9267 YZ= -1.7104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0481 YYY= 6.6663 ZZZ= -3.6646 XYY= 2.0993 XXY= -19.4141 XXZ= -23.1902 XZZ= -11.0369 YZZ= -1.6104 YYZ= 3.7542 XYZ= -3.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3020.8230 YYYY= -640.5962 ZZZZ= -226.2644 XXXY= 20.2451 XXXZ= -47.1134 YYYX= -0.8993 YYYZ= 1.6709 ZZZX= -5.6587 ZZZY= -4.7279 XXYY= -583.0758 XXZZ= -547.6363 YYZZ= -155.5201 XXYZ= -0.4062 YYXZ= 1.4819 ZZXY= 5.3960 N-N= 7.546254254032D+02 E-N=-2.850443621493D+03 KE= 5.724230059406D+02 1\1\GINC-COMPUTE-0-3\SP\RHF\6-31G(d)\C11H12O2\AVANAARTSEN\18-Apr-2018\ 0\\#N HF/6-31G(d) NMR Geom=Connectivity\\C11H12O2\\0,1\C\O,1,1.4290059 89\C,2,1.349119312,1,116.9957458\C,3,1.462402479,2,119.9959412,1,179.9 989074,0\C,4,1.349107419,3,119.9937986,2,172.9438599,0\C,5,1.471766705 ,4,120.0055731,3,-10.96145393,0\C,6,1.398567766,5,120.168619,4,136.380 0732,0\C,7,1.378846953,6,119.8158335,5,179.9802045,0\C,8,1.38405813,7, 120.1803972,6,-0.00417622,0\C,9,1.384132435,8,120.3454801,7,0.02501121 ,0\C,10,1.378868585,9,120.1717358,8,-0.30504607,0\H,11,1.079898656,10, 120.0901998,9,-179.9757872,0\H,10,1.079956874,9,119.9132596,8,179.9763 246,0\H,9,1.080009747,8,119.8275328,7,-179.9988011,0\H,8,1.080035494,7 ,119.9078035,6,179.973458,0\H,7,1.079901136,6,120.0889249,5,-0.0482557 6,0\H,5,1.080018358,4,119.9974135,3,169.0440802,0\H,4,1.079929086,3,12 0.0015223,2,-7.05647802,0\O,3,1.216150331,4,120.0027942,5,-6.77936744, 0\C,1,1.530028116,2,109.4658916,3,179.9999851,0\H,20,1.089935257,1,109 .47122063,2,-60.00070506,0\H,20,1.090005877,1,109.4732518,2,60.0003348 9,0\H,20,1.090056179,1,109.4697354,2,179.9997957,0\H,1,1.089934631,2,1 09.4729474,3,-60.0012257,0\H,1,1.089965526,2,109.475449,3,60.00394968, 0\\Version=EM64L-G09RevD.01\State=1-A\HF=-573.2256867\RMSD=6.445e-09\D ipole=-0.4334932,-0.0481559,0.1855481\Quadrupole=0.1389912,-2.9648556, 2.8258643,0.4637929,1.9912135,3.2597302\PG=C01 [X(C11H12O2)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 3 minutes 18.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 18 14:06:15 2018.