Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2024. 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: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2014 ****************************************** %NoSave Default route: MaxDisk=10GB ------------------------------------------- # nmr=giao b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.39765 -0.77902 -0.57927 C -1.31078 -1.36559 0.298 C -1.31078 1.36559 0.298 C -2.39765 0.77902 -0.57927 H -2.32469 -1.17503 -1.5977 H -3.35705 -1.14218 -0.18776 H -2.3247 1.17503 -1.5977 H -3.35705 1.14218 -0.18776 H -1.15798 2.44027 0.23193 H -1.15798 -2.44027 0.23193 C -0.93289 0.70166 1.46074 H -0.42655 1.2414 2.25643 C -0.93289 -0.70166 1.46074 H -0.42655 -1.2414 2.25643 O 2.06913 0. 0.37789 C 1.50825 -1.14181 -0.20678 O 1.93627 -2.24239 0.01613 C 1.50825 1.14181 -0.20678 O 1.93627 2.24239 0.01613 C 0.38208 -0.69695 -1.05687 H 0.00556 -1.34305 -1.83838 C 0.38208 0.69695 -1.05687 H 0.00556 1.34305 -1.83838 Bq -0.46435 0. -0.37943 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 24 0 0 -0.464353 0.000000 -0.379434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731182 0.000000 4 C 1.558046 2.559349 1.514913 0.000000 5 H 1.095143 2.158242 3.328133 2.204734 0.000000 6 H 1.098001 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328134 2.158242 1.095143 2.350068 8 H 2.182833 3.272935 2.114967 1.098002 2.902271 9 H 3.543819 3.809496 1.087492 2.225883 4.216532 10 H 2.225884 1.087492 3.809496 3.543819 2.511885 11 C 2.915410 2.401727 1.391248 2.512604 3.848786 12 H 4.001071 3.378417 2.152378 3.484287 4.929138 13 C 2.512604 1.391247 2.401727 2.915410 3.393414 14 H 3.484287 2.152378 3.378417 4.001071 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368569 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368569 3.806414 2.872593 3.940356 4.689760 19 O 5.316609 4.862132 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992578 3.183315 2.801369 21 H 2.771086 2.509462 3.692375 3.444415 2.348669 22 C 3.183315 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692376 2.509461 2.771086 3.439298 24 Bq 2.093911 1.743618 1.743617 2.093911 2.515103 6 7 8 9 10 6 H 0.000000 7 H 2.902270 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587865 0.000000 10 H 2.587865 4.216533 4.224450 4.880532 0.000000 11 C 3.463219 3.393414 2.964487 2.140887 3.381175 12 H 4.499265 4.296704 3.817297 2.463915 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817298 4.929139 4.499265 4.264769 2.463914 15 O 5.573867 4.958767 5.573867 4.048517 4.048517 16 C 4.865331 4.689761 5.374763 4.486927 2.997870 17 O 5.410293 5.695529 6.286187 5.616782 3.108079 18 C 5.374763 4.077646 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751271 3.439300 4.495341 4.466936 2.616084 22 C 4.256621 2.801370 3.864537 2.659312 3.724905 23 H 4.495340 2.348670 3.751271 2.616085 4.466936 24 Bq 3.115929 2.515104 3.115929 2.609557 2.609557 11 12 13 14 15 11 C 0.000000 12 H 1.086655 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086655 0.000000 15 O 3.267571 3.361308 3.267571 3.361308 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406440 2.275263 18 C 2.988892 3.133801 3.483981 3.935795 1.400058 19 O 3.562700 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321729 21 H 3.993210 4.861435 3.489450 4.118798 3.312697 22 C 2.840337 3.453727 3.166007 3.922882 2.321729 23 H 3.489451 4.118799 3.993211 4.861436 3.312698 24 Bq 2.024375 2.913806 2.024375 2.913806 2.644255 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283622 3.418434 0.000000 19 O 3.418434 4.484774 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479463 2.440332 1.393900 23 H 3.330876 4.474619 2.227260 2.824119 2.216784 24 Bq 2.285757 3.308742 2.285757 3.308742 1.288837 21 22 23 24 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686105 1.081652 0.000000 24 Bq 2.037924 1.288837 2.037924 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] NUMDOF-- NAT= 23 NAtoms= 24 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240362 0.8479308 0.6468204 Standard basis: 6-31G(d) (6D, 7F) Warning: center 24 has no basis functions! 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3946209085 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RB3LYP) = -612.683396491 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.63D-13 3.33D-08 XBig12= 1.77D+01 1.25D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.63D-13 3.33D-08 XBig12= 7.73D-02 1.17D-01. 3 vectors produced by pass 2 Test12= 2.63D-13 3.33D-08 XBig12= 5.98D-04 1.26D-02. 3 vectors produced by pass 3 Test12= 2.63D-13 3.33D-08 XBig12= 3.80D-06 7.95D-04. 3 vectors produced by pass 4 Test12= 2.63D-13 3.33D-08 XBig12= 1.19D-08 3.86D-05. 3 vectors produced by pass 5 Test12= 2.63D-13 3.33D-08 XBig12= 4.64D-11 2.58D-06. 2 vectors produced by pass 6 Test12= 2.63D-13 3.33D-08 XBig12= 1.08D-13 8.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.59D-17 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 167.4601 Anisotropy = 14.0663 XX= 174.0600 YX= 2.8171 ZX= -5.6645 XY= 1.7468 YY= 158.3948 ZY= -10.9394 XZ= 12.9222 YZ= -7.0189 ZZ= 169.9255 Eigenvalues: 152.8237 172.7189 176.8376 2 C Isotropic = 79.7990 Anisotropy = 138.7054 XX= 125.1996 YX= 44.7772 ZX= -53.4133 XY= 45.7851 YY= 21.9176 ZY= -1.2502 XZ= -51.1691 YZ= 5.1435 ZZ= 92.2797 Eigenvalues: -0.4817 67.6094 172.2692 3 C Isotropic = 79.7990 Anisotropy = 138.7054 XX= 125.1996 YX= -44.7772 ZX= -53.4132 XY= -45.7851 YY= 21.9176 ZY= 1.2502 XZ= -51.1691 YZ= -5.1435 ZZ= 92.2797 Eigenvalues: -0.4817 67.6094 172.2693 4 C Isotropic = 167.4600 Anisotropy = 14.0663 XX= 174.0600 YX= -2.8172 ZX= -5.6645 XY= -1.7468 YY= 158.3947 ZY= 10.9394 XZ= 12.9222 YZ= 7.0189 ZZ= 169.9254 Eigenvalues: 152.8236 172.7189 176.8376 5 H Isotropic = 31.0902 Anisotropy = 9.1695 XX= 29.8374 YX= 2.8484 ZX= 3.8855 XY= 0.0432 YY= 30.0691 ZY= 2.1120 XZ= 2.7494 YZ= 4.6015 ZZ= 33.3642 Eigenvalues: 27.5556 28.5119 37.2033 6 H Isotropic = 31.1538 Anisotropy = 13.4583 XX= 38.3542 YX= 5.5503 ZX= -0.2578 XY= 3.1079 YY= 29.3741 ZY= -1.5724 XZ= -0.3957 YZ= 0.0030 ZZ= 25.7331 Eigenvalues: 25.5336 27.8018 40.1260 7 H Isotropic = 31.0902 Anisotropy = 9.1695 XX= 29.8374 YX= -2.8484 ZX= 3.8855 XY= -0.0432 YY= 30.0691 ZY= -2.1120 XZ= 2.7494 YZ= -4.6015 ZZ= 33.3642 Eigenvalues: 27.5556 28.5119 37.2033 8 H Isotropic = 31.1538 Anisotropy = 13.4583 XX= 38.3542 YX= -5.5503 ZX= -0.2578 XY= -3.1079 YY= 29.3741 ZY= 1.5724 XZ= -0.3957 YZ= -0.0029 ZZ= 25.7331 Eigenvalues: 25.5336 27.8018 40.1260 9 H Isotropic = 25.4855 Anisotropy = 2.8827 XX= 24.2472 YX= -1.3204 ZX= -0.9084 XY= -0.4445 YY= 26.8460 ZY= 0.7526 XZ= -1.2525 YZ= 0.0963 ZZ= 25.3632 Eigenvalues: 23.4970 25.5521 27.4073 10 H Isotropic = 25.4855 Anisotropy = 2.8827 XX= 24.2471 YX= 1.3204 ZX= -0.9084 XY= 0.4445 YY= 26.8460 ZY= -0.7526 XZ= -1.2525 YZ= -0.0963 ZZ= 25.3632 Eigenvalues: 23.4970 25.5521 27.4073 11 C Isotropic = 58.3842 Anisotropy = 176.2966 XX= 132.1658 YX= -13.7264 ZX= -86.9299 XY= -27.5518 YY= 18.8044 ZY= -29.4640 XZ= -74.6637 YZ= -8.2497 ZZ= 24.1824 Eigenvalues: -32.6231 31.8604 175.9153 12 H Isotropic = 25.7772 Anisotropy = 4.9198 XX= 23.3613 YX= 1.4708 ZX= 2.9114 XY= -1.3252 YY= 24.9495 ZY= -1.1010 XZ= -2.0096 YZ= 0.9933 ZZ= 29.0208 Eigenvalues: 23.3220 24.9525 29.0571 13 C Isotropic = 58.3842 Anisotropy = 176.2966 XX= 132.1657 YX= 13.7265 ZX= -86.9299 XY= 27.5518 YY= 18.8045 ZY= 29.4640 XZ= -74.6637 YZ= 8.2498 ZZ= 24.1825 Eigenvalues: -32.6231 31.8605 175.9153 14 H Isotropic = 25.7772 Anisotropy = 4.9198 XX= 23.3613 YX= -1.4707 ZX= 2.9114 XY= 1.3252 YY= 24.9495 ZY= 1.1010 XZ= -2.0096 YZ= -0.9933 ZZ= 29.0208 Eigenvalues: 23.3220 24.9525 29.0571 15 O Isotropic = 30.2339 Anisotropy = 232.1497 XX= 74.8447 YX= 0.0000 ZX= -113.6586 XY= -0.0001 YY= -98.0923 ZY= 0.0000 XZ= -63.2784 YZ= 0.0001 ZZ= 113.9493 Eigenvalues: -98.0923 3.7936 185.0004 16 C Isotropic = 31.0206 Anisotropy = 92.7944 XX= 31.7468 YX= -59.4912 ZX= -47.3112 XY= -55.5008 YY= 37.7447 ZY= -51.0269 XZ= -44.4696 YZ= -47.4856 ZZ= 23.5703 Eigenvalues: -70.7505 70.9288 92.8835 17 O Isotropic = -57.7208 Anisotropy = 564.2372 XX= 23.9737 YX= -0.5426 ZX= -232.9712 XY= 61.3695 YY= -327.8329 ZY= -23.0686 XZ= -230.5466 YZ= -46.1930 ZZ= 130.6968 Eigenvalues: -331.1412 -160.4586 318.4373 18 C Isotropic = 31.0206 Anisotropy = 92.7944 XX= 31.7468 YX= 59.4912 ZX= -47.3112 XY= 55.5008 YY= 37.7448 ZY= 51.0269 XZ= -44.4696 YZ= 47.4856 ZZ= 23.5703 Eigenvalues: -70.7504 70.9288 92.8835 19 O Isotropic = -57.7209 Anisotropy = 564.2373 XX= 23.9737 YX= 0.5426 ZX= -232.9713 XY= -61.3696 YY= -327.8331 ZY= 23.0686 XZ= -230.5467 YZ= 46.1930 ZZ= 130.6967 Eigenvalues: -331.1414 -160.4587 318.4373 20 C Isotropic = 104.0442 Anisotropy = 75.8285 XX= 131.4128 YX= -6.4923 ZX= -29.0147 XY= 7.6796 YY= 90.4827 ZY= -3.9836 XZ= -47.7819 YZ= -8.0264 ZZ= 90.2371 Eigenvalues: 66.2788 91.2574 154.5966 21 H Isotropic = 27.5818 Anisotropy = 4.2563 XX= 25.2881 YX= 2.8125 ZX= -0.2239 XY= -1.4242 YY= 28.4665 ZY= 0.1812 XZ= -1.7787 YZ= 3.1179 ZZ= 28.9908 Eigenvalues: 24.6862 27.6399 30.4194 22 C Isotropic = 104.0443 Anisotropy = 75.8285 XX= 131.4129 YX= 6.4923 ZX= -29.0147 XY= -7.6796 YY= 90.4829 ZY= 3.9835 XZ= -47.7819 YZ= 8.0263 ZZ= 90.2371 Eigenvalues: 66.2788 91.2575 154.5966 23 H Isotropic = 27.5818 Anisotropy = 4.2564 XX= 25.2881 YX= -2.8125 ZX= -0.2239 XY= 1.4242 YY= 28.4665 ZY= -0.1812 XZ= -1.7787 YZ= -3.1179 ZZ= 28.9908 Eigenvalues: 24.6862 27.6399 30.4194 24 Bq Isotropic = 22.8480 Anisotropy = 42.7164 XX= 47.7905 YX= 0.0000 ZX= 15.0238 XY= 0.0000 YY= 5.8114 ZY= 0.0000 XZ= 7.6583 YZ= 0.0000 ZZ= 14.9420 Eigenvalues: 5.8114 11.4069 51.3256 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. ********************************************************************** Alpha occ. eigenvalues -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20982 -10.20930 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06775 -0.05263 0.01827 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10575 0.12018 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30574 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44301 0.45574 0.46119 Alpha virt. eigenvalues -- 0.48474 0.49908 0.52369 0.54084 0.54215 Alpha virt. eigenvalues -- 0.55882 0.56260 0.57121 0.59321 0.61797 Alpha virt. eigenvalues -- 0.62010 0.63285 0.64371 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72980 0.75263 0.77413 Alpha virt. eigenvalues -- 0.77515 0.78682 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82950 0.83578 0.84458 0.85554 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87614 0.89297 0.90770 0.92061 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97264 0.99766 1.03092 Alpha virt. eigenvalues -- 1.04348 1.04436 1.07570 1.07804 1.08162 Alpha virt. eigenvalues -- 1.14984 1.15948 1.18246 1.19674 1.23772 Alpha virt. eigenvalues -- 1.24274 1.31780 1.35119 1.35613 1.37412 Alpha virt. eigenvalues -- 1.38489 1.40377 1.43686 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51635 1.52383 1.61579 1.63357 Alpha virt. eigenvalues -- 1.69150 1.71397 1.72031 1.73006 1.76317 Alpha virt. eigenvalues -- 1.77757 1.77916 1.79648 1.80460 1.82043 Alpha virt. eigenvalues -- 1.82444 1.84885 1.86003 1.86513 1.89835 Alpha virt. eigenvalues -- 1.92878 1.95324 1.96031 1.98626 2.01086 Alpha virt. eigenvalues -- 2.04069 2.05351 2.07172 2.08651 2.08802 Alpha virt. eigenvalues -- 2.13533 2.14461 2.22492 2.22563 2.26004 Alpha virt. eigenvalues -- 2.26710 2.29470 2.29544 2.31465 2.37113 Alpha virt. eigenvalues -- 2.37559 2.38755 2.41450 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52132 2.57987 2.58165 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69232 2.69763 Alpha virt. eigenvalues -- 2.72650 2.81364 2.83421 2.89753 2.92092 Alpha virt. eigenvalues -- 2.99345 3.03270 3.08489 3.14582 3.23704 Alpha virt. eigenvalues -- 4.03910 4.09596 4.10944 4.17769 4.30248 Alpha virt. eigenvalues -- 4.34200 4.40751 4.41732 4.50944 4.54866 Alpha virt. eigenvalues -- 4.55471 4.74081 4.93964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061486 0.372840 -0.031960 0.327543 0.364438 0.375146 2 C 0.372840 4.989169 -0.021646 -0.031960 -0.033839 -0.035593 3 C -0.031960 -0.021646 4.989170 0.372840 0.001400 0.001683 4 C 0.327543 -0.031960 0.372840 5.061486 -0.029474 -0.032123 5 H 0.364438 -0.033839 0.001400 -0.029474 0.587087 -0.037945 6 H 0.375146 -0.035593 0.001683 -0.032123 -0.037945 0.570696 7 H -0.029474 0.001400 -0.033840 0.364438 -0.009561 0.004235 8 H -0.032123 0.001683 -0.035593 0.375146 0.004235 -0.011447 9 H 0.004713 0.000226 0.364719 -0.045652 -0.000143 -0.000094 10 H -0.045652 0.364719 0.000226 0.004713 -0.001301 -0.000719 11 C -0.028377 -0.042795 0.546606 -0.031218 0.000743 0.001666 12 H -0.000087 0.005498 -0.047006 0.005057 0.000012 -0.000002 13 C -0.031218 0.546607 -0.042795 -0.028377 0.003594 -0.005810 14 H 0.005057 -0.047006 0.005498 -0.000087 -0.000151 -0.000088 15 O -0.000007 -0.002033 -0.002033 -0.000007 0.000000 0.000000 16 C 0.000739 -0.005494 0.000235 0.000133 0.000255 -0.000028 17 O 0.000089 -0.002603 0.000023 0.000000 0.000004 -0.000001 18 C 0.000133 0.000235 -0.005494 0.000739 -0.000019 0.000002 19 O 0.000000 0.000023 -0.002603 0.000089 0.000000 0.000000 20 C -0.012716 0.100465 -0.018687 -0.010337 -0.005199 0.002097 21 H -0.003130 -0.009851 0.000940 -0.000388 0.004548 0.000061 22 C -0.010337 -0.018687 0.100465 -0.012717 0.001201 0.000186 23 H -0.000388 0.000940 -0.009851 -0.003130 -0.000242 0.000014 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.029474 -0.032123 0.004713 -0.045652 -0.028377 -0.000087 2 C 0.001400 0.001683 0.000226 0.364719 -0.042795 0.005498 3 C -0.033840 -0.035593 0.364719 0.000226 0.546606 -0.047006 4 C 0.364438 0.375146 -0.045652 0.004713 -0.031218 0.005057 5 H -0.009561 0.004235 -0.000143 -0.001301 0.000743 0.000012 6 H 0.004235 -0.011447 -0.000094 -0.000719 0.001666 -0.000002 7 H 0.587087 -0.037945 -0.001301 -0.000143 0.003594 -0.000151 8 H -0.037945 0.570696 -0.000719 -0.000094 -0.005810 -0.000088 9 H -0.001301 -0.000719 0.559466 -0.000004 -0.038228 -0.006574 10 H -0.000143 -0.000094 -0.000004 0.559466 0.006670 -0.000121 11 C 0.003594 -0.005810 -0.038228 0.006670 4.896145 0.372195 12 H -0.000151 -0.000088 -0.006574 -0.000121 0.372195 0.557583 13 C 0.000743 0.001666 0.006670 -0.038228 0.512036 -0.045382 14 H 0.000012 -0.000002 -0.000121 -0.006575 -0.045382 -0.006160 15 O 0.000000 0.000000 0.000071 0.000071 0.003600 -0.000308 16 C -0.000019 0.000002 -0.000021 -0.000206 -0.000917 -0.000066 17 O 0.000000 0.000000 0.000000 0.002781 0.000145 0.000002 18 C 0.000255 -0.000028 -0.000206 -0.000021 -0.002574 0.001555 19 O 0.000004 -0.000001 0.002781 0.000000 -0.002288 0.000302 20 C 0.001201 0.000186 0.001414 -0.013621 -0.030011 -0.000077 21 H -0.000242 0.000014 -0.000042 -0.000242 0.000616 0.000007 22 C -0.005199 0.002097 -0.013621 0.001414 -0.003714 0.000663 23 H 0.004548 0.000061 -0.000242 -0.000042 0.000291 -0.000073 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031218 0.005057 -0.000007 0.000739 0.000089 0.000133 2 C 0.546607 -0.047006 -0.002033 -0.005494 -0.002603 0.000235 3 C -0.042795 0.005498 -0.002033 0.000235 0.000023 -0.005494 4 C -0.028377 -0.000087 -0.000007 0.000133 0.000000 0.000739 5 H 0.003594 -0.000151 0.000000 0.000255 0.000004 -0.000019 6 H -0.005810 -0.000088 0.000000 -0.000028 -0.000001 0.000002 7 H 0.000743 0.000012 0.000000 -0.000019 0.000000 0.000255 8 H 0.001666 -0.000002 0.000000 0.000002 0.000000 -0.000028 9 H 0.006670 -0.000121 0.000071 -0.000021 0.000000 -0.000206 10 H -0.038228 -0.006575 0.000071 -0.000206 0.002781 -0.000021 11 C 0.512036 -0.045382 0.003600 -0.000917 0.000145 -0.002574 12 H -0.045382 -0.006160 -0.000308 -0.000066 0.000002 0.001555 13 C 4.896144 0.372195 0.003600 -0.002574 -0.002288 -0.000917 14 H 0.372195 0.557583 -0.000308 0.001555 0.000302 -0.000066 15 O 0.003600 -0.000308 8.360806 0.215500 -0.065073 0.215500 16 C -0.002574 0.001555 0.215500 4.305775 0.610118 -0.025550 17 O -0.002288 0.000302 -0.065073 0.610118 7.984688 0.000059 18 C -0.000917 -0.000066 0.215500 -0.025550 0.000059 4.305775 19 O 0.000145 0.000002 -0.065073 0.000059 -0.000027 0.610118 20 C -0.003714 0.000663 -0.099408 0.325411 -0.074188 -0.030405 21 H 0.000291 -0.000073 0.002655 -0.026624 0.000416 0.003713 22 C -0.030011 -0.000077 -0.099408 -0.030405 0.003665 0.325411 23 H 0.000616 0.000007 0.002655 0.003713 -0.000034 -0.026624 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.012716 -0.003130 -0.010337 -0.000388 0.000000 2 C 0.000023 0.100465 -0.009851 -0.018687 0.000940 0.000000 3 C -0.002603 -0.018687 0.000940 0.100465 -0.009851 0.000000 4 C 0.000089 -0.010337 -0.000388 -0.012717 -0.003130 0.000000 5 H 0.000000 -0.005199 0.004548 0.001201 -0.000242 0.000000 6 H 0.000000 0.002097 0.000061 0.000186 0.000014 0.000000 7 H 0.000004 0.001201 -0.000242 -0.005199 0.004548 0.000000 8 H -0.000001 0.000186 0.000014 0.002097 0.000061 0.000000 9 H 0.002781 0.001414 -0.000042 -0.013621 -0.000242 0.000000 10 H 0.000000 -0.013621 -0.000242 0.001414 -0.000042 0.000000 11 C -0.002288 -0.030011 0.000616 -0.003714 0.000291 0.000000 12 H 0.000302 -0.000077 0.000007 0.000663 -0.000073 0.000000 13 C 0.000145 -0.003714 0.000291 -0.030011 0.000616 0.000000 14 H 0.000002 0.000663 -0.000073 -0.000077 0.000007 0.000000 15 O -0.065073 -0.099408 0.002655 -0.099408 0.002655 0.000000 16 C 0.000059 0.325411 -0.026624 -0.030405 0.003713 0.000000 17 O -0.000027 -0.074188 0.000416 0.003665 -0.000034 0.000000 18 C 0.610118 -0.030405 0.003713 0.325411 -0.026624 0.000000 19 O 7.984688 0.003665 -0.000034 -0.074188 0.000416 0.000000 20 C 0.003665 5.396918 0.356145 0.368608 -0.030389 0.000000 21 H -0.000034 0.356145 0.527656 -0.030389 -0.002599 0.000000 22 C -0.074188 0.368608 -0.030389 5.396919 0.356145 0.000000 23 H 0.000416 -0.030389 -0.002599 0.356145 0.527656 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 C -0.286716 2 C -0.132297 3 C -0.132297 4 C -0.286716 5 H 0.150356 6 H 0.168065 7 H 0.150356 8 H 0.168065 9 H 0.166907 10 H 0.166907 11 C -0.112994 12 H 0.163219 13 C -0.112993 14 H 0.163219 15 O -0.470799 16 C 0.628408 17 O -0.458078 18 C 0.628408 19 O -0.458078 20 C -0.228022 21 H 0.176551 22 C -0.228022 23 H 0.176551 24 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031705 2 C 0.034610 3 C 0.034610 4 C 0.031705 11 C 0.050226 13 C 0.050226 15 O -0.470799 16 C 0.628408 17 O -0.458078 18 C 0.628408 19 O -0.458078 20 C -0.051471 22 C -0.051471 24 Bq 0.000000 Electronic spatial extent (au): = 1919.6769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9138 Y= 0.0000 Z= -1.5529 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1646 YY= -82.0842 ZZ= -69.1622 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6943 YY= -4.6139 ZZ= 8.3082 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7905 YYY= 0.0000 ZZZ= 1.7469 XYY= -27.6169 XXY= 0.0000 XXZ= -9.5760 XZZ= 7.9235 YZZ= 0.0000 YYZ= -1.0106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3277 YYYY= -846.9608 ZZZZ= -371.7426 XXXY= 0.0000 XXXZ= -3.5663 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 14.3885 ZZZY= 0.0000 XXYY= -393.3889 XXZZ= -282.7458 YYZZ= -183.2081 XXYZ= 0.0000 YYXZ= 1.2229 ZZXY= 0.0000 N-N= 8.133946209085D+02 E-N=-3.054161070065D+03 KE= 6.071008018802D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|SP|RB3LYP|6-31G(d)|C10H10O3|JG2011|12 -Feb-2014|0||# nmr=giao b3lyp/6-31g(d) geom=connectivity||Title Card R equired||0,1|C,0,-2.397653,-0.779023,-0.579273|C,0,-1.310783,-1.365591 ,0.298002|C,0,-1.310782,1.365591,0.298001|C,0,-2.397653,0.779023,-0.57 9273|H,0,-2.324694,-1.175034,-1.597699|H,0,-3.357049,-1.142184,-0.1877 63|H,0,-2.324695,1.175034,-1.597699|H,0,-3.357049,1.142184,-0.187762|H ,0,-1.157984,2.440266,0.231929|H,0,-1.157984,-2.440266,0.23193|C,0,-0. 932887,0.70166,1.46074|H,0,-0.426545,1.241399,2.256427|C,0,-0.932887,- 0.70166,1.46074|H,0,-0.426545,-1.241399,2.256427|O,0,2.069133,0.,0.377 888|C,0,1.508245,-1.141811,-0.206778|O,0,1.936273,-2.242387,0.016126|C ,0,1.508245,1.141811,-0.206778|O,0,1.936273,2.242387,0.016126|C,0,0.38 2077,-0.69695,-1.05687|H,0,0.005561,-1.343053,-1.83838|C,0,0.382077,0. 69695,-1.05687|H,0,0.005561,1.343052,-1.838381|Bq,0,-0.46435275,0.,-0. 37943425||Version=EM64W-G09RevD.01|HF=-612.6833965|RMSD=2.657e-009|Dip ole=-2.3266814,-0.0000001,-0.6109423|Quadrupole=-2.7466112,-3.430307,6 .1769182,0.0000024,-0.518134,-0.0000013|PG=C01 [X(C10H10O3)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 2 minutes 56.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 17:04:16 2014.