Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. 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 rb3lyp/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=-5,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03346 0.77905 1.44415 C -1.41019 1.36698 0.10017 C -1.41024 -1.36697 0.10018 C -1.03347 -0.77904 1.44415 H -0.0784 1.18344 1.79051 H -1.78116 1.14075 2.16217 H -0.07841 -1.18345 1.7905 H -1.78116 -1.14073 2.16219 H -1.28451 -2.44212 -0.00385 H -1.28445 2.44213 -0.00386 C -2.33357 -0.70166 -0.70056 H -2.87143 -1.23993 -1.47776 C -2.33355 0.70169 -0.70057 H -2.8714 1.23996 -1.47777 O 2.03529 -0.00001 0.40772 C 1.48597 1.13858 -0.19412 O 1.87704 2.24257 0.07682 C 1.48596 -1.13859 -0.19413 O 1.87701 -2.24259 0.07681 C 0.4132 0.69909 -1.11332 H 0.12658 1.33979 -1.93433 C 0.4132 -0.69909 -1.11333 H 0.12655 -1.33978 -1.93433 Bq -0.49851 -0.00001 -0.50657 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033461 0.779047 1.444146 2 6 0 -1.410190 1.366976 0.100166 3 6 0 -1.410238 -1.366968 0.100182 4 6 0 -1.033473 -0.779040 1.444150 5 1 0 -0.078398 1.183444 1.790513 6 1 0 -1.781161 1.140751 2.162169 7 1 0 -0.078410 -1.183451 1.790500 8 1 0 -1.781164 -1.140730 2.162191 9 1 0 -1.284511 -2.442123 -0.003846 10 1 0 -1.284451 2.442130 -0.003857 11 6 0 -2.333566 -0.701659 -0.700561 12 1 0 -2.871429 -1.239927 -1.477757 13 6 0 -2.333548 0.701688 -0.700566 14 1 0 -2.871398 1.239964 -1.477765 15 8 0 2.035288 -0.000011 0.407717 16 6 0 1.485974 1.138575 -0.194116 17 8 0 1.877036 2.242572 0.076818 18 6 0 1.485959 -1.138592 -0.194128 19 8 0 1.877013 -2.242592 0.076805 20 6 0 0.413195 0.699092 -1.113315 21 1 0 0.126582 1.339791 -1.934331 22 6 0 0.413198 -0.699088 -1.113326 23 1 0 0.126552 -1.339784 -1.934331 24 0 0 -0.498509 -0.000012 -0.506573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514552 0.000000 3 C 2.559996 2.733944 0.000000 4 C 1.558087 2.559999 1.514550 0.000000 5 H 1.093459 2.159775 3.337007 2.209860 0.000000 6 H 1.097926 2.107286 3.267725 2.181785 1.743374 7 H 2.209860 3.336996 2.159773 1.093459 2.366895 8 H 2.181786 3.267745 2.107285 1.097927 2.905054 9 H 3.540571 3.812591 1.087468 2.219360 4.221276 10 H 2.219359 1.087468 3.812594 3.540572 2.501723 11 C 2.912479 2.402715 1.391532 2.509186 3.852901 12 H 3.998987 3.379498 2.154324 3.482534 4.935113 13 C 2.509183 1.391535 2.402714 2.912483 3.394593 14 H 3.482531 2.154328 3.379497 3.998991 4.299498 15 O 3.331417 3.719484 3.719516 3.331422 2.789329 16 C 3.026667 2.920023 3.840885 3.564937 2.527454 17 O 3.533056 3.401921 4.882161 4.412573 2.807530 18 C 3.564935 3.840854 2.920057 3.026676 3.431889 19 O 4.412571 4.882134 3.401953 3.533065 4.300948 20 C 2.939356 2.289834 3.010994 3.289126 2.984707 21 H 3.615832 2.549821 3.718549 4.153228 3.733755 22 C 3.289129 3.010968 2.289887 2.939376 3.495408 23 H 4.153213 3.718508 2.549844 3.615830 4.503681 24 Bq 2.167582 1.751557 1.751562 2.167578 2.617951 6 7 8 9 10 6 H 0.000000 7 H 2.905067 0.000000 8 H 2.281481 1.743373 0.000000 9 H 4.216073 2.501722 2.575268 0.000000 10 H 2.575262 4.221266 4.216085 4.884253 0.000000 11 C 3.448891 3.394589 2.948437 2.148288 3.386657 12 H 4.483902 4.299494 3.801018 2.477095 4.271817 13 C 2.948416 3.852896 3.448914 3.386657 2.148289 14 H 3.800997 4.935107 4.483926 4.271816 2.477097 15 O 4.352554 2.789326 4.352554 4.141782 4.141752 16 C 4.028183 3.431880 4.628348 4.531356 3.067688 17 O 4.352597 4.300943 5.401661 5.652279 3.168806 18 C 4.628349 2.527451 4.028193 3.067720 4.531329 19 O 5.401665 2.807527 4.352608 3.168841 5.652255 20 C 3.967248 3.495395 4.350758 3.739032 2.674150 21 H 4.523319 4.503680 5.154995 4.474464 2.633039 22 C 4.350757 2.984710 3.967277 2.674198 3.739008 23 H 5.154972 3.733740 4.523328 2.633063 4.474431 24 Bq 3.173125 2.617930 3.173129 2.614276 2.614285 11 12 13 14 15 11 C 0.000000 12 H 1.087687 0.000000 13 C 1.403347 2.159447 0.000000 14 H 2.159447 2.479891 1.087687 0.000000 15 O 4.561521 5.400766 4.561513 5.400754 0.000000 16 C 4.269875 5.127569 3.877642 4.543647 1.400117 17 O 5.196343 6.090355 4.550568 5.096035 2.272381 18 C 3.877648 4.543655 4.269865 5.127554 1.400124 19 O 4.550577 5.096048 5.196337 6.090344 2.272383 20 C 3.110814 3.831627 2.777583 3.348719 2.330980 21 H 3.426665 3.981391 2.825171 3.034189 3.305059 22 C 2.777606 3.348745 3.110813 3.831620 2.330978 23 H 2.825168 3.034192 3.426642 3.981364 3.305065 24 Bq 1.974177 2.848041 1.974180 2.848044 2.693706 16 17 18 19 20 16 C 0.000000 17 O 1.202141 0.000000 18 C 2.277167 3.414473 0.000000 19 O 3.414469 4.485164 1.202141 0.000000 20 C 1.479502 2.437535 2.317932 3.494661 0.000000 21 H 2.217382 2.814929 3.319427 4.465663 1.080143 22 C 2.317930 3.494657 1.479495 2.437534 1.398180 23 H 3.319434 4.465668 2.217380 2.814932 2.216584 24 Bq 2.309152 3.318545 2.309134 3.318524 1.299264 21 22 23 24 21 H 0.000000 22 C 2.216580 0.000000 23 H 2.679575 1.080142 0.000000 24 Bq 2.055311 1.299256 2.055282 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): 1.1960690 0.8578444 0.6607390 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 814.2259751412 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= 7.72D-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) = -612.679310604 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 1.59D+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= 7.71D-02 1.61D-01. 3 vectors produced by pass 2 Test12= 2.63D-13 3.33D-08 XBig12= 6.84D-04 1.32D-02. 3 vectors produced by pass 3 Test12= 2.63D-13 3.33D-08 XBig12= 3.14D-06 5.95D-04. 3 vectors produced by pass 4 Test12= 2.63D-13 3.33D-08 XBig12= 6.25D-09 2.71D-05. 3 vectors produced by pass 5 Test12= 2.63D-13 3.33D-08 XBig12= 1.92D-11 1.89D-06. 2 vectors produced by pass 6 Test12= 2.63D-13 3.33D-08 XBig12= 7.13D-14 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 170.5487 Anisotropy = 19.0066 XX= 170.4656 YX= -9.9555 ZX= 14.6859 XY= -13.2010 YY= 164.5812 ZY= -3.4508 XZ= -8.2162 YZ= -4.4080 ZZ= 176.5994 Eigenvalues: 155.5151 172.9113 183.2198 2 C Isotropic = 78.9608 Anisotropy = 138.6695 XX= 139.2887 YX= -12.3498 ZX= -40.0328 XY= -16.4054 YY= 19.1619 ZY= 46.2746 XZ= -50.6299 YZ= 43.1842 ZZ= 78.4319 Eigenvalues: -5.4781 70.9534 171.4071 3 C Isotropic = 78.9582 Anisotropy = 138.6731 XX= 139.2888 YX= 12.3471 ZX= -40.0342 XY= 16.4036 YY= 19.1573 ZY= -46.2737 XZ= -50.6332 YZ= -43.1822 ZZ= 78.4287 Eigenvalues: -5.4815 70.9493 171.4070 4 C Isotropic = 170.5484 Anisotropy = 19.0068 XX= 170.4657 YX= 9.9550 ZX= 14.6865 XY= 13.2009 YY= 164.5806 ZY= 3.4506 XZ= -8.2162 YZ= 4.4085 ZZ= 176.5988 Eigenvalues: 155.5151 172.9105 183.2196 5 H Isotropic = 30.7414 Anisotropy = 7.2174 XX= 31.5796 YX= 2.8334 ZX= 1.8887 XY= 1.3830 YY= 29.0132 ZY= 1.5156 XZ= 2.3785 YZ= 3.9788 ZZ= 31.6313 Eigenvalues: 27.1435 29.5277 35.5530 6 H Isotropic = 31.0959 Anisotropy = 13.2029 XX= 28.4174 YX= -2.1139 ZX= -4.8032 XY= -3.1513 YY= 29.4094 ZY= 2.4643 XZ= -5.0024 YZ= 4.9123 ZZ= 35.4611 Eigenvalues: 25.6937 27.6963 39.8979 7 H Isotropic = 30.7414 Anisotropy = 7.2174 XX= 31.5796 YX= -2.8335 ZX= 1.8887 XY= -1.3830 YY= 29.0133 ZY= -1.5157 XZ= 2.3784 YZ= -3.9789 ZZ= 31.6312 Eigenvalues: 27.1434 29.5277 35.5529 8 H Isotropic = 31.0959 Anisotropy = 13.2028 XX= 28.4173 YX= 2.1139 ZX= -4.8031 XY= 3.1512 YY= 29.4092 ZY= -2.4643 XZ= -5.0023 YZ= -4.9122 ZZ= 35.4611 Eigenvalues: 25.6936 27.6962 39.8977 9 H Isotropic = 25.4808 Anisotropy = 3.9130 XX= 27.0069 YX= 0.9671 ZX= -0.0042 XY= 1.5895 YY= 26.5635 ZY= 0.8560 XZ= 0.0144 YZ= -0.2803 ZZ= 22.8721 Eigenvalues: 22.8474 25.5056 28.0895 10 H Isotropic = 25.4809 Anisotropy = 3.9130 XX= 27.0070 YX= -0.9672 ZX= -0.0043 XY= -1.5894 YY= 26.5637 ZY= -0.8561 XZ= 0.0144 YZ= 0.2804 ZZ= 22.8721 Eigenvalues: 22.8474 25.5058 28.0896 11 C Isotropic = 57.3477 Anisotropy = 171.5266 XX= 96.7275 YX= -1.7134 ZX= -86.3935 XY= -16.0003 YY= 16.4946 ZY= -36.4807 XZ= -96.1926 YZ= -17.5571 ZZ= 58.8210 Eigenvalues: -30.5966 30.9410 171.6987 12 H Isotropic = 26.0539 Anisotropy = 5.5157 XX= 27.6067 YX= 0.2641 ZX= 0.8094 XY= -1.3128 YY= 25.6944 ZY= -1.7744 XZ= 5.5428 YZ= 1.9622 ZZ= 24.8604 Eigenvalues: 22.7277 25.7028 29.7310 13 C Isotropic = 57.3470 Anisotropy = 171.5276 XX= 96.7268 YX= 1.7102 ZX= -86.3930 XY= 15.9978 YY= 16.4923 ZY= 36.4838 XZ= -96.1923 YZ= 17.5586 ZZ= 58.8220 Eigenvalues: -30.5967 30.9390 171.6988 14 H Isotropic = 26.0539 Anisotropy = 5.5158 XX= 27.6068 YX= -0.2641 ZX= 0.8094 XY= 1.3129 YY= 25.6944 ZY= 1.7745 XZ= 5.5428 YZ= -1.9624 ZZ= 24.8605 Eigenvalues: 22.7278 25.7028 29.7311 15 O Isotropic = 46.2787 Anisotropy = 194.4738 XX= 70.3621 YX= -0.0009 ZX= -126.6812 XY= -0.0026 YY= -56.1221 ZY= 0.0001 XZ= -20.5451 YZ= 0.0030 ZZ= 124.5959 Eigenvalues: -56.1221 19.0302 175.9279 16 C Isotropic = 27.7018 Anisotropy = 78.9762 XX= 29.9848 YX= 43.0379 ZX= -42.6678 XY= 52.1135 YY= 32.4515 ZY= 52.4016 XZ= -46.9603 YZ= 47.5802 ZZ= 20.6690 Eigenvalues: -67.4014 70.1541 80.3526 17 O Isotropic = -87.9352 Anisotropy = 609.0120 XX= 35.3977 YX= -9.5620 ZX= -245.8825 XY= -63.4255 YY= -398.4416 ZY= -4.1885 XZ= -246.1047 YZ= 57.1172 ZZ= 99.2384 Eigenvalues: -401.5860 -180.2923 318.0729 18 C Isotropic = 27.7021 Anisotropy = 78.9800 XX= 29.9852 YX= -43.0391 ZX= -42.6668 XY= -52.1150 YY= 32.4529 ZY= -52.4029 XZ= -46.9594 YZ= -47.5812 ZZ= 20.6681 Eigenvalues: -67.4021 70.1529 80.3554 19 O Isotropic = -87.9340 Anisotropy = 609.0072 XX= 35.4006 YX= 9.5597 ZX= -245.8814 XY= 63.4243 YY= -398.4363 ZY= 4.1910 XZ= -246.1051 YZ= -57.1159 ZZ= 99.2337 Eigenvalues: -401.5804 -180.2924 318.0708 20 C Isotropic = 105.5306 Anisotropy = 71.5620 XX= 120.4825 YX= 11.4205 ZX= -49.6278 XY= -2.5673 YY= 95.4141 ZY= 12.4147 XZ= -31.1330 YZ= 23.6526 ZZ= 100.6952 Eigenvalues: 60.6294 102.7239 153.2386 21 H Isotropic = 28.8415 Anisotropy = 11.2080 XX= 26.7696 YX= 0.1665 ZX= -2.2736 XY= 0.4718 YY= 27.3850 ZY= -0.1159 XZ= -5.5288 YZ= -8.7768 ZZ= 32.3699 Eigenvalues: 23.4775 26.7335 36.3135 22 C Isotropic = 105.5308 Anisotropy = 71.5625 XX= 120.4827 YX= -11.4197 ZX= -49.6274 XY= 2.5670 YY= 95.4121 ZY= -12.4147 XZ= -31.1319 YZ= -23.6550 ZZ= 100.6977 Eigenvalues: 60.6302 102.7231 153.2391 23 H Isotropic = 28.8415 Anisotropy = 11.2079 XX= 26.7696 YX= -0.1664 ZX= -2.2734 XY= -0.4719 YY= 27.3851 ZY= 0.1159 XZ= -5.5289 YZ= 8.7769 ZZ= 32.3699 Eigenvalues: 23.4776 26.7335 36.3135 24 Bq Isotropic = 20.5643 Anisotropy = 35.7035 XX= 13.3599 YX= 0.0000 ZX= -4.5641 XY= -0.0001 YY= 3.9890 ZY= 0.0001 XZ= 2.8903 YZ= 0.0001 ZZ= 44.3440 Eigenvalues: 3.9890 13.3373 44.3666 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 -- -19.20309 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22484 -10.22429 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57092 Alpha occ. eigenvalues -- -0.53393 -0.50653 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45477 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37150 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07838 -0.05184 0.03434 0.04518 0.07076 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11365 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15050 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19717 0.21326 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27926 0.32360 0.32748 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44885 0.45775 0.46688 Alpha virt. eigenvalues -- 0.49415 0.51150 0.52326 0.53599 0.54194 Alpha virt. eigenvalues -- 0.55996 0.57676 0.58961 0.60040 0.60786 Alpha virt. eigenvalues -- 0.61610 0.63705 0.64182 0.64841 0.67740 Alpha virt. eigenvalues -- 0.69902 0.69972 0.73260 0.76279 0.76494 Alpha virt. eigenvalues -- 0.77492 0.79628 0.80067 0.80883 0.82090 Alpha virt. eigenvalues -- 0.82591 0.83831 0.84021 0.85384 0.86170 Alpha virt. eigenvalues -- 0.86520 0.88675 0.89328 0.91074 0.93351 Alpha virt. eigenvalues -- 0.94482 0.97574 0.98522 0.99975 1.00654 Alpha virt. eigenvalues -- 1.03268 1.07049 1.07700 1.10070 1.10354 Alpha virt. eigenvalues -- 1.13344 1.16483 1.17542 1.21534 1.22903 Alpha virt. eigenvalues -- 1.24034 1.27621 1.33203 1.35509 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39721 1.43776 1.47166 1.47357 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51635 1.60109 1.62373 Alpha virt. eigenvalues -- 1.68574 1.70753 1.71628 1.73498 1.76197 Alpha virt. eigenvalues -- 1.77186 1.78514 1.80425 1.80973 1.83293 Alpha virt. eigenvalues -- 1.84658 1.85172 1.85186 1.87106 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95142 1.95994 1.98229 1.98769 Alpha virt. eigenvalues -- 2.04132 2.04613 2.06716 2.09127 2.09881 Alpha virt. eigenvalues -- 2.14587 2.15959 2.22477 2.22939 2.25716 Alpha virt. eigenvalues -- 2.25854 2.28498 2.29272 2.30859 2.36275 Alpha virt. eigenvalues -- 2.36518 2.40350 2.42293 2.44878 2.50044 Alpha virt. eigenvalues -- 2.52777 2.55809 2.58307 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65735 2.65983 2.67467 2.69522 2.70057 Alpha virt. eigenvalues -- 2.72323 2.81567 2.82333 2.90348 2.91233 Alpha virt. eigenvalues -- 2.99705 3.02480 3.09370 3.14510 3.23544 Alpha virt. eigenvalues -- 4.04709 4.11118 4.12113 4.20147 4.28970 Alpha virt. eigenvalues -- 4.29812 4.37608 4.39951 4.48863 4.55256 Alpha virt. eigenvalues -- 4.58738 4.73830 4.97452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081298 0.381319 -0.033563 0.321548 0.360077 0.376800 2 C 0.381319 4.979889 -0.022537 -0.033563 -0.031154 -0.038413 3 C -0.033563 -0.022537 4.979880 0.381320 0.001460 0.001986 4 C 0.321548 -0.033563 0.381320 5.081299 -0.026258 -0.032821 5 H 0.360077 -0.031154 0.001460 -0.026258 0.544383 -0.035928 6 H 0.376800 -0.038413 0.001986 -0.032821 -0.035928 0.572294 7 H -0.026258 0.001460 -0.031154 0.360076 -0.008523 0.003824 8 H -0.032821 0.001986 -0.038414 0.376800 0.003824 -0.012203 9 H 0.004811 0.000206 0.364978 -0.045516 -0.000129 -0.000103 10 H -0.045516 0.364978 0.000206 0.004811 -0.000897 -0.000816 11 C -0.029364 -0.039110 0.538642 -0.031793 0.000809 0.001709 12 H -0.000145 0.005577 -0.048881 0.005147 0.000014 -0.000004 13 C -0.031793 0.538636 -0.039110 -0.029365 0.003527 -0.006091 14 H 0.005147 -0.048881 0.005577 -0.000145 -0.000168 -0.000045 15 O 0.001223 -0.001351 -0.001351 0.001223 -0.000011 0.000040 16 C -0.004088 -0.001998 -0.000145 0.000598 0.008007 0.000185 17 O -0.003727 -0.000621 0.000013 0.000025 0.004267 -0.000022 18 C 0.000598 -0.000145 -0.001997 -0.004088 -0.000194 -0.000059 19 O 0.000025 0.000013 -0.000622 -0.003727 -0.000013 -0.000001 20 C -0.004686 0.099311 -0.016559 -0.009505 -0.008262 0.001871 21 H 0.000909 -0.010213 0.000916 0.000096 0.000149 -0.000035 22 C -0.009506 -0.016560 0.099305 -0.004684 0.000916 0.000118 23 H 0.000096 0.000916 -0.010211 0.000909 -0.000022 0.000005 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026258 -0.032821 0.004811 -0.045516 -0.029364 -0.000145 2 C 0.001460 0.001986 0.000206 0.364978 -0.039110 0.005577 3 C -0.031154 -0.038414 0.364978 0.000206 0.538642 -0.048881 4 C 0.360076 0.376800 -0.045516 0.004811 -0.031793 0.005147 5 H -0.008523 0.003824 -0.000129 -0.000897 0.000809 0.000014 6 H 0.003824 -0.012203 -0.000103 -0.000816 0.001709 -0.000004 7 H 0.544383 -0.035928 -0.000897 -0.000129 0.003527 -0.000168 8 H -0.035928 0.572295 -0.000816 -0.000103 -0.006090 -0.000045 9 H -0.000897 -0.000816 0.562702 -0.000003 -0.039221 -0.006821 10 H -0.000129 -0.000103 -0.000003 0.562702 0.006563 -0.000125 11 C 0.003527 -0.006090 -0.039221 0.006563 4.899007 0.370494 12 H -0.000168 -0.000045 -0.006821 -0.000125 0.370494 0.585908 13 C 0.000809 0.001709 0.006563 -0.039220 0.515013 -0.047980 14 H 0.000014 -0.000004 -0.000125 -0.006821 -0.047980 -0.006807 15 O -0.000011 0.000040 0.000042 0.000042 -0.000002 0.000000 16 C -0.000194 -0.000059 -0.000007 -0.000330 0.000412 0.000006 17 O -0.000013 -0.000001 0.000000 0.002159 0.000003 0.000000 18 C 0.008006 0.000185 -0.000330 -0.000007 0.000631 -0.000021 19 O 0.004267 -0.000022 0.002159 0.000000 0.000156 -0.000001 20 C 0.000916 0.000118 0.001324 -0.011827 -0.028570 -0.000162 21 H -0.000022 0.000005 -0.000033 -0.000684 -0.000015 -0.000002 22 C -0.008262 0.001871 -0.011825 0.001324 -0.010284 0.000793 23 H 0.000149 -0.000035 -0.000684 -0.000033 -0.004734 0.000774 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031793 0.005147 0.001223 -0.004088 -0.003727 0.000598 2 C 0.538636 -0.048881 -0.001351 -0.001998 -0.000621 -0.000145 3 C -0.039110 0.005577 -0.001351 -0.000145 0.000013 -0.001997 4 C -0.029365 -0.000145 0.001223 0.000598 0.000025 -0.004088 5 H 0.003527 -0.000168 -0.000011 0.008007 0.004267 -0.000194 6 H -0.006091 -0.000045 0.000040 0.000185 -0.000022 -0.000059 7 H 0.000809 0.000014 -0.000011 -0.000194 -0.000013 0.008006 8 H 0.001709 -0.000004 0.000040 -0.000059 -0.000001 0.000185 9 H 0.006563 -0.000125 0.000042 -0.000007 0.000000 -0.000330 10 H -0.039220 -0.006821 0.000042 -0.000330 0.002159 -0.000007 11 C 0.515013 -0.047980 -0.000002 0.000412 0.000003 0.000631 12 H -0.047980 -0.006807 0.000000 0.000006 0.000000 -0.000021 13 C 4.899015 0.370494 -0.000002 0.000631 0.000156 0.000412 14 H 0.370494 0.585907 0.000000 -0.000021 -0.000001 0.000006 15 O -0.000002 0.000000 8.376269 0.209013 -0.063865 0.209009 16 C 0.000631 -0.000021 0.209013 4.324285 0.590893 -0.024482 17 O 0.000156 -0.000001 -0.063865 0.590893 7.998570 -0.000007 18 C 0.000412 0.000006 0.209009 -0.024482 -0.000007 4.324281 19 O 0.000003 0.000000 -0.063866 -0.000007 -0.000030 0.590894 20 C -0.010286 0.000793 -0.098217 0.327283 -0.074047 -0.029145 21 H -0.004734 0.000774 0.002657 -0.029696 0.000192 0.004088 22 C -0.028571 -0.000162 -0.098216 -0.029145 0.003829 0.327291 23 H -0.000015 -0.000002 0.002657 0.004088 -0.000034 -0.029697 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000025 -0.004686 0.000909 -0.009506 0.000096 0.000000 2 C 0.000013 0.099311 -0.010213 -0.016560 0.000916 0.000000 3 C -0.000622 -0.016559 0.000916 0.099305 -0.010211 0.000000 4 C -0.003727 -0.009505 0.000096 -0.004684 0.000909 0.000000 5 H -0.000013 -0.008262 0.000149 0.000916 -0.000022 0.000000 6 H -0.000001 0.001871 -0.000035 0.000118 0.000005 0.000000 7 H 0.004267 0.000916 -0.000022 -0.008262 0.000149 0.000000 8 H -0.000022 0.000118 0.000005 0.001871 -0.000035 0.000000 9 H 0.002159 0.001324 -0.000033 -0.011825 -0.000684 0.000000 10 H 0.000000 -0.011827 -0.000684 0.001324 -0.000033 0.000000 11 C 0.000156 -0.028570 -0.000015 -0.010284 -0.004734 0.000000 12 H -0.000001 -0.000162 -0.000002 0.000793 0.000774 0.000000 13 C 0.000003 -0.010286 -0.004734 -0.028571 -0.000015 0.000000 14 H 0.000000 0.000793 0.000774 -0.000162 -0.000002 0.000000 15 O -0.063866 -0.098217 0.002657 -0.098216 0.002657 0.000000 16 C -0.000007 0.327283 -0.029696 -0.029145 0.004088 0.000000 17 O -0.000030 -0.074047 0.000192 0.003829 -0.000034 0.000000 18 C 0.590894 -0.029145 0.004088 0.327291 -0.029697 0.000000 19 O 7.998569 0.003829 -0.000034 -0.074046 0.000192 0.000000 20 C 0.003829 5.385662 0.365862 0.356655 -0.031294 0.000000 21 H -0.000034 0.365862 0.528280 -0.031294 -0.002776 0.000000 22 C -0.074046 0.356655 -0.031294 5.385652 0.365862 0.000000 23 H 0.000192 -0.031294 -0.002776 0.365862 0.528279 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 C -0.312385 2 C -0.129745 3 C -0.129740 4 C -0.312387 5 H 0.184128 6 H 0.167707 7 H 0.184129 8 H 0.167707 9 H 0.163726 10 H 0.163726 11 C -0.099802 12 H 0.142449 13 C -0.099800 14 H 0.142449 15 O -0.475324 16 C 0.624772 17 O -0.457738 18 C 0.624770 19 O -0.457738 20 C -0.221066 21 H 0.175611 22 C -0.221061 23 H 0.175610 24 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039451 2 C 0.033981 3 C 0.033986 4 C 0.039449 11 C 0.042647 13 C 0.042649 15 O -0.475324 16 C 0.624772 17 O -0.457738 18 C 0.624770 19 O -0.457738 20 C -0.045455 22 C -0.045451 24 Bq 0.000000 Electronic spatial extent (au): = 1897.6210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= 0.0000 Z= -1.6304 Tot= 5.5500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4239 YY= -81.7942 ZZ= -68.4238 XY= 0.0001 XZ= -1.7941 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2099 YY= -4.5802 ZZ= 8.7902 XY= 0.0001 XZ= -1.7941 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6218 YYY= 0.0003 ZZZ= 0.8628 XYY= -26.9308 XXY= -0.0003 XXZ= -10.7921 XZZ= 0.2230 YZZ= 0.0000 YYZ= -4.0746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5750 YYYY= -844.8651 ZZZZ= -410.7926 XXXY= -0.0002 XXXZ= 8.2887 YYYX= 0.0008 YYYZ= -0.0003 ZZZX= 4.1905 ZZZY= -0.0001 XXYY= -374.6502 XXZZ= -253.5664 YYZZ= -189.1556 XXYZ= -0.0002 YYXZ= 0.9535 ZZXY= 0.0001 N-N= 8.142259751412D+02 E-N=-3.055804496174D+03 KE= 6.071046149230D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|SP|RB3LYP|6-31G(d)|C10H10O3|JG2011|12 -Feb-2014|0||# nmr=giao rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0,-1.033461,0.779047,1.444146|C,0,-1.41019,1.366976,0. 100166|C,0,-1.410238,-1.366968,0.100182|C,0,-1.033473,-0.77904,1.44415 |H,0,-0.078398,1.183444,1.790513|H,0,-1.781161,1.140751,2.162169|H,0,- 0.07841,-1.183451,1.7905|H,0,-1.781164,-1.14073,2.162191|H,0,-1.284511 ,-2.442123,-0.003846|H,0,-1.284451,2.44213,-0.003857|C,0,-2.333566,-0. 701659,-0.700561|H,0,-2.871429,-1.239927,-1.477757|C,0,-2.333548,0.701 688,-0.700566|H,0,-2.871398,1.239964,-1.477765|O,0,2.035288,-0.000011, 0.407717|C,0,1.485974,1.138575,-0.194116|O,0,1.877036,2.242572,0.07681 8|C,0,1.485959,-1.138592,-0.194128|O,0,1.877013,-2.242592,0.076805|C,0 ,0.413195,0.699092,-1.113315|H,0,0.126582,1.339791,-1.934331|C,0,0.413 198,-0.699088,-1.113326|H,0,0.126552,-1.339784,-1.934331|Bq,0,-0.49850 875,-0.000012,-0.50657325||Version=EM64W-G09RevD.01|HF=-612.6793106|RM SD=2.734e-009|Dipole=-2.0872104,0.0000132,-0.6414518|Quadrupole=-3.129 983,-3.4052817,6.5352647,0.0000502,-1.3338786,-0.0000598|PG=C01 [X(C10 H10O3)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 16:31:54 2014.