Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043279/Gau-32721.inp" -scrdir="/home/scan-user-1/run/10043279/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32722. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144545.cx1/rwf ------------------------------------------------------------ # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13816 -1.34243 0.34393 C -1.28444 -0.64366 0.38386 C -1.28444 0.80843 0.17539 C -0.13816 1.50719 0.21531 H -0.14075 -2.4229 0.46461 H -2.23405 -1.14506 0.55263 H -2.23405 1.30983 0.00661 H -0.14075 2.58767 0.09464 C 1.17027 0.81364 0.5194 H 1.33471 0.84481 1.60944 H 2.01163 1.3544 0.07246 C 1.17027 -0.64887 0.03985 H 2.01163 -1.18963 0.48679 H 1.33471 -0.68005 -1.0502 C 1.86961 0.23581 -3.6078 O 0.95983 1.37566 -3.58009 H 2.2369 0.10988 -4.6343 H 2.63047 0.38063 -2.8301 O 1.06945 -0.93258 -3.25814 C -0.29911 0.86567 -3.22906 H -1.05122 1.62275 -3.17839 C -0.23581 -0.46539 -3.04299 H -0.91482 -1.24636 -2.7776 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138164 -1.342425 0.343933 2 6 0 -1.284440 -0.643660 0.383856 3 6 0 -1.284440 0.808426 0.175390 4 6 0 -0.138164 1.507191 0.215313 5 1 0 -0.140746 -2.422902 0.464608 6 1 0 -2.234051 -1.145062 0.552631 7 1 0 -2.234051 1.309828 0.006615 8 1 0 -0.140746 2.587668 0.094638 9 6 0 1.170273 0.813637 0.519396 10 1 0 1.334715 0.844812 1.609444 11 1 0 2.011633 1.354399 0.072460 12 6 0 1.170273 -0.648871 0.039850 13 1 0 2.011633 -1.189633 0.486786 14 1 0 1.334715 -0.680046 -1.050198 15 6 0 1.869606 0.235810 -3.607798 16 8 0 0.959830 1.375656 -3.580087 17 1 0 2.236897 0.109878 -4.634301 18 1 0 2.630465 0.380631 -2.830101 19 8 0 1.069448 -0.932581 -3.258140 20 6 0 -0.299110 0.865666 -3.229059 21 1 0 -1.051219 1.622754 -3.178389 22 6 0 -0.235814 -0.465387 -3.042993 23 1 0 -0.914824 -1.246364 -2.777601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343062 0.000000 3 C 2.443055 1.466974 0.000000 4 C 2.852517 2.443055 1.343062 0.000000 5 H 1.087198 2.116662 3.439937 3.937993 0.000000 6 H 2.115479 1.087037 2.204583 3.397201 2.454088 7 H 3.397201 2.204583 1.087037 2.115479 4.304063 8 H 3.937993 3.439937 2.116662 1.087198 5.024210 9 C 2.528121 2.857919 2.478706 1.511784 3.492414 10 H 2.924875 3.252320 2.986270 2.133476 3.763720 11 H 3.459506 3.866950 3.342571 2.159949 4.365148 12 C 1.511784 2.478706 2.857919 2.528121 2.246414 13 H 2.159949 3.342571 3.866950 3.459506 2.480762 14 H 2.133476 2.986270 3.252320 2.924875 2.740286 15 C 4.705118 5.162826 4.958669 4.501524 5.262580 16 O 4.898111 4.982693 4.411588 3.953221 5.656843 17 H 5.703763 6.176531 6.001742 5.577827 6.169849 18 H 4.550684 5.167705 4.954035 4.267199 5.137560 19 O 3.821155 4.346078 4.512319 4.413127 4.188613 20 C 4.203313 4.037585 3.544633 3.507300 4.948023 21 H 4.693901 4.228548 3.459098 3.516282 5.519757 22 C 3.500000 3.588132 3.616657 3.810138 4.017981 23 H 3.218136 3.239549 3.616481 4.140386 3.534877 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454088 0.000000 9 C 3.927726 3.478300 2.246414 0.000000 10 H 4.220491 3.939720 2.740286 1.102823 0.000000 11 H 4.950121 4.246428 2.480762 1.095473 1.755055 12 C 3.478300 3.927726 3.492414 1.539121 2.172960 13 H 4.246428 4.950121 4.365148 2.173026 2.420237 14 H 3.939720 4.220491 3.763720 2.172960 3.065761 15 C 6.004663 5.572925 4.825016 4.225716 5.279829 16 O 5.799505 4.803087 4.022915 4.143177 5.230064 17 H 6.961933 6.554949 5.844270 5.309760 6.351252 18 H 6.118344 5.707353 4.593987 3.679509 4.648009 19 O 5.047795 5.157531 5.009774 4.162838 5.188724 20 C 4.699809 3.796164 3.746642 4.026500 5.106949 21 H 4.793788 3.411930 3.531675 4.388999 5.405665 22 C 4.169343 4.055175 4.378916 4.037771 5.082160 23 H 3.583444 4.003291 4.852706 4.411510 5.355334 11 12 13 14 15 11 H 0.000000 12 C 2.173026 0.000000 13 H 2.577550 1.095473 0.000000 14 H 2.420237 1.102823 1.755055 0.000000 15 C 3.849118 3.817991 4.337934 2.768793 0.000000 16 O 3.801031 4.152944 4.922038 3.281279 1.458667 17 H 4.873723 4.853975 5.288195 3.779379 1.097484 18 H 3.123465 3.380629 3.721616 2.443780 1.097584 19 O 4.148600 3.311705 3.870175 2.238112 1.458647 20 C 4.059362 3.890845 4.834386 3.131460 2.289867 21 H 4.474494 4.522429 5.542931 3.940148 3.261782 22 C 4.250727 3.393327 4.246751 2.546345 2.289863 23 H 4.842619 3.555651 4.384471 2.892241 3.261766 16 17 18 19 20 16 O 0.000000 17 H 2.084337 0.000000 18 H 2.084124 1.866371 0.000000 19 O 2.333158 2.084101 2.084351 0.000000 20 C 1.402941 2.996206 2.996137 2.259975 0.000000 21 H 2.065608 3.901305 3.901150 3.321645 1.068372 22 C 2.259972 2.996246 2.996102 1.402950 1.345484 23 H 3.321642 3.901291 3.901147 2.065602 2.245793 21 22 23 21 H 0.000000 22 C 2.245784 0.000000 23 H 2.900185 1.068369 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -1.897747 -1.257548 -0.538765 2 6 0 -2.232548 -0.123943 -1.176466 3 6 0 -1.938675 1.184773 -0.582402 4 6 0 -1.588059 1.288366 0.709941 5 1 0 -2.084397 -2.227442 -0.993153 6 1 0 -2.710077 -0.156905 -2.152442 7 1 0 -2.028967 2.071030 -1.205335 8 1 0 -1.402953 2.260580 1.159982 9 6 0 -1.531925 0.059130 1.588189 10 1 0 -2.518434 -0.073869 2.062878 11 1 0 -0.819366 0.197916 2.408590 12 6 0 -1.171498 -1.204038 0.786071 13 1 0 -1.380965 -2.098848 1.382311 14 1 0 -0.086661 -1.218803 0.588261 15 6 0 2.568261 -0.440373 0.696201 16 8 0 2.344777 0.980435 0.453161 17 1 0 3.647024 -0.635656 0.645159 18 1 0 2.064892 -0.715319 1.631997 19 8 0 1.919388 -1.148401 -0.401666 20 6 0 1.600696 1.064286 -0.733243 21 1 0 1.377343 2.071838 -1.009593 22 6 0 1.355026 -0.163385 -1.225989 23 1 0 0.848050 -0.574397 -2.071836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7702172 0.7412580 0.7203888 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.3155695785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.34D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.541354334 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17549 -19.17239 -10.29638 -10.23292 -10.23084 Alpha occ. eigenvalues -- -10.18208 -10.18077 -10.18009 -10.17785 -10.17720 Alpha occ. eigenvalues -- -10.17706 -1.09079 -1.00154 -0.82855 -0.76252 Alpha occ. eigenvalues -- -0.73328 -0.73199 -0.64420 -0.60995 -0.60922 Alpha occ. eigenvalues -- -0.58067 -0.53062 -0.50484 -0.49817 -0.47794 Alpha occ. eigenvalues -- -0.44289 -0.43494 -0.43343 -0.41261 -0.40756 Alpha occ. eigenvalues -- -0.38704 -0.38284 -0.36808 -0.35176 -0.34912 Alpha occ. eigenvalues -- -0.33476 -0.32544 -0.30984 -0.29833 -0.20457 Alpha occ. eigenvalues -- -0.18888 Alpha virt. eigenvalues -- -0.01710 0.04065 0.07814 0.09275 0.10362 Alpha virt. eigenvalues -- 0.11375 0.12411 0.13957 0.14498 0.15109 Alpha virt. eigenvalues -- 0.15621 0.16672 0.16822 0.17472 0.18245 Alpha virt. eigenvalues -- 0.19759 0.20355 0.23611 0.24662 0.26194 Alpha virt. eigenvalues -- 0.27156 0.32657 0.34103 0.38525 0.40721 Alpha virt. eigenvalues -- 0.43556 0.48110 0.48570 0.49103 0.51264 Alpha virt. eigenvalues -- 0.52034 0.54892 0.55095 0.56182 0.57397 Alpha virt. eigenvalues -- 0.58833 0.59390 0.60621 0.63438 0.63732 Alpha virt. eigenvalues -- 0.64772 0.67785 0.69824 0.70246 0.72454 Alpha virt. eigenvalues -- 0.74330 0.75631 0.77276 0.80091 0.80300 Alpha virt. eigenvalues -- 0.82119 0.82301 0.83497 0.83810 0.84025 Alpha virt. eigenvalues -- 0.84635 0.85985 0.88667 0.89644 0.91002 Alpha virt. eigenvalues -- 0.92377 0.94540 0.94695 0.95462 1.01214 Alpha virt. eigenvalues -- 1.02194 1.03481 1.04320 1.06903 1.07818 Alpha virt. eigenvalues -- 1.11117 1.14713 1.17231 1.20101 1.22971 Alpha virt. eigenvalues -- 1.31175 1.31917 1.33920 1.34915 1.35473 Alpha virt. eigenvalues -- 1.37947 1.39460 1.41150 1.42702 1.44199 Alpha virt. eigenvalues -- 1.48455 1.52202 1.54617 1.55505 1.66119 Alpha virt. eigenvalues -- 1.69466 1.70536 1.73833 1.78043 1.79228 Alpha virt. eigenvalues -- 1.81311 1.83516 1.87042 1.87611 1.88186 Alpha virt. eigenvalues -- 1.88449 1.88980 1.89875 1.90922 1.91611 Alpha virt. eigenvalues -- 1.93295 1.94137 1.96293 1.99145 2.00412 Alpha virt. eigenvalues -- 2.02713 2.03716 2.05911 2.07072 2.10953 Alpha virt. eigenvalues -- 2.12708 2.14103 2.18088 2.19036 2.26020 Alpha virt. eigenvalues -- 2.26097 2.33178 2.33655 2.35739 2.38178 Alpha virt. eigenvalues -- 2.39098 2.39650 2.41583 2.42868 2.43667 Alpha virt. eigenvalues -- 2.44940 2.45744 2.46617 2.47186 2.49069 Alpha virt. eigenvalues -- 2.49913 2.52773 2.55089 2.55530 2.57772 Alpha virt. eigenvalues -- 2.59721 2.61366 2.64376 2.67111 2.68098 Alpha virt. eigenvalues -- 2.70508 2.70642 2.73140 2.74450 2.79351 Alpha virt. eigenvalues -- 2.82233 2.83356 2.83634 2.89131 2.90313 Alpha virt. eigenvalues -- 2.92679 2.99859 3.01929 3.04042 3.15764 Alpha virt. eigenvalues -- 3.25402 3.26050 3.27126 3.27411 3.28301 Alpha virt. eigenvalues -- 3.29171 3.33838 3.37629 3.43757 3.50980 Alpha virt. eigenvalues -- 3.53759 3.76060 3.77200 3.96780 4.04349 Alpha virt. eigenvalues -- 4.17874 4.26132 4.29297 4.36473 4.44177 Alpha virt. eigenvalues -- 4.53221 4.57589 4.67251 4.77624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897673 0.654079 -0.037379 -0.039547 0.370785 -0.048830 2 C 0.654079 4.796223 0.435738 -0.036426 -0.035620 0.371045 3 C -0.037379 0.435738 4.788915 0.656951 0.005070 -0.046934 4 C -0.039547 -0.036426 0.656951 4.887111 0.000337 0.005856 5 H 0.370785 -0.035620 0.005070 0.000337 0.634779 -0.008779 6 H -0.048830 0.371045 -0.046934 0.005856 -0.008779 0.651694 7 H 0.005894 -0.047153 0.370683 -0.048907 -0.000177 -0.005570 8 H 0.000349 0.005060 -0.034990 0.370547 0.000014 -0.000176 9 C -0.029003 -0.026954 -0.039776 0.373940 0.003787 -0.000043 10 H 0.001374 0.003775 -0.007287 -0.042859 0.000057 0.000006 11 H 0.003824 0.000841 0.003413 -0.028971 -0.000154 0.000009 12 C 0.375024 -0.040999 -0.025155 -0.029361 -0.049128 0.006319 13 H -0.029303 0.003619 0.000807 0.003953 -0.005158 -0.000159 14 H -0.041133 -0.007429 0.003101 0.000603 0.002368 -0.000163 15 C -0.000080 -0.000024 0.000019 0.000093 0.000001 0.000000 16 O 0.000011 0.000016 -0.000159 -0.000003 0.000000 0.000000 17 H -0.000002 0.000000 0.000000 0.000003 0.000000 0.000000 18 H 0.000003 -0.000007 0.000024 -0.000013 0.000001 0.000000 19 O 0.000093 0.000019 -0.000030 0.000028 0.000002 0.000000 20 C -0.001105 -0.000664 0.001200 0.002551 -0.000007 0.000001 21 H -0.000048 -0.000105 0.001072 0.000958 0.000000 -0.000001 22 C 0.000478 -0.000420 -0.001378 -0.001937 -0.000129 -0.000044 23 H 0.003748 0.003381 -0.000588 -0.000191 0.000109 0.000089 7 8 9 10 11 12 1 C 0.005894 0.000349 -0.029003 0.001374 0.003824 0.375024 2 C -0.047153 0.005060 -0.026954 0.003775 0.000841 -0.040999 3 C 0.370683 -0.034990 -0.039776 -0.007287 0.003413 -0.025155 4 C -0.048907 0.370547 0.373940 -0.042859 -0.028971 -0.029361 5 H -0.000177 0.000014 0.003787 0.000057 -0.000154 -0.049128 6 H -0.005570 -0.000176 -0.000043 0.000006 0.000009 0.006319 7 H 0.654725 -0.008814 0.006385 -0.000182 -0.000159 -0.000051 8 H -0.008814 0.635021 -0.049385 0.002518 -0.005082 0.003661 9 C 0.006385 -0.049385 4.934178 0.368789 0.371754 0.368387 10 H -0.000182 0.002518 0.368789 0.641963 -0.038398 -0.036288 11 H -0.000159 -0.005082 0.371754 -0.038398 0.637560 -0.032742 12 C -0.000051 0.003661 0.368387 -0.036288 -0.032742 4.965568 13 H 0.000009 -0.000153 -0.033518 -0.008113 0.000148 0.369340 14 H 0.000015 0.000083 -0.034374 0.006400 -0.008262 0.359112 15 C 0.000000 -0.000001 0.000057 -0.000001 0.000038 -0.000016 16 O -0.000001 0.000002 0.000087 0.000000 0.000133 -0.000376 17 H 0.000000 0.000000 0.000005 0.000000 -0.000001 -0.000062 18 H 0.000000 -0.000005 -0.000225 0.000008 0.000541 0.003169 19 O 0.000000 0.000001 0.000193 -0.000004 -0.000012 -0.011819 20 C -0.000026 -0.000039 -0.000460 0.000029 0.000071 0.000990 21 H 0.000236 0.000051 -0.000022 0.000002 -0.000010 0.000025 22 C -0.000048 0.000011 -0.000300 -0.000013 0.000054 0.002125 23 H -0.000023 -0.000001 0.000031 -0.000002 -0.000003 -0.000304 13 14 15 16 17 18 1 C -0.029303 -0.041133 -0.000080 0.000011 -0.000002 0.000003 2 C 0.003619 -0.007429 -0.000024 0.000016 0.000000 -0.000007 3 C 0.000807 0.003101 0.000019 -0.000159 0.000000 0.000024 4 C 0.003953 0.000603 0.000093 -0.000003 0.000003 -0.000013 5 H -0.005158 0.002368 0.000001 0.000000 0.000000 0.000001 6 H -0.000159 -0.000163 0.000000 0.000000 0.000000 0.000000 7 H 0.000009 0.000015 0.000000 -0.000001 0.000000 0.000000 8 H -0.000153 0.000083 -0.000001 0.000002 0.000000 -0.000005 9 C -0.033518 -0.034374 0.000057 0.000087 0.000005 -0.000225 10 H -0.008113 0.006400 -0.000001 0.000000 0.000000 0.000008 11 H 0.000148 -0.008262 0.000038 0.000133 -0.000001 0.000541 12 C 0.369340 0.359112 -0.000016 -0.000376 -0.000062 0.003169 13 H 0.642426 -0.035786 -0.000027 -0.000002 -0.000001 0.000035 14 H -0.035786 0.610445 -0.000777 0.000967 0.000578 -0.005333 15 C -0.000027 -0.000777 4.558157 0.250900 0.374997 0.368797 16 O -0.000002 0.000967 0.250900 8.208985 -0.041374 -0.042823 17 H -0.000001 0.000578 0.374997 -0.041374 0.639739 -0.062568 18 H 0.000035 -0.005333 0.368797 -0.042823 -0.062568 0.658942 19 O 0.000099 0.026013 0.243701 -0.038415 -0.038762 -0.044917 20 C 0.000026 -0.000609 -0.054983 0.245132 0.005669 0.003678 21 H 0.000000 0.000036 0.006101 -0.036317 -0.000141 -0.000212 22 C 0.000118 -0.011988 -0.049889 -0.043522 0.003445 0.006931 23 H 0.000017 -0.001716 0.005889 0.002674 -0.000190 -0.000185 19 20 21 22 23 1 C 0.000093 -0.001105 -0.000048 0.000478 0.003748 2 C 0.000019 -0.000664 -0.000105 -0.000420 0.003381 3 C -0.000030 0.001200 0.001072 -0.001378 -0.000588 4 C 0.000028 0.002551 0.000958 -0.001937 -0.000191 5 H 0.000002 -0.000007 0.000000 -0.000129 0.000109 6 H 0.000000 0.000001 -0.000001 -0.000044 0.000089 7 H 0.000000 -0.000026 0.000236 -0.000048 -0.000023 8 H 0.000001 -0.000039 0.000051 0.000011 -0.000001 9 C 0.000193 -0.000460 -0.000022 -0.000300 0.000031 10 H -0.000004 0.000029 0.000002 -0.000013 -0.000002 11 H -0.000012 0.000071 -0.000010 0.000054 -0.000003 12 C -0.011819 0.000990 0.000025 0.002125 -0.000304 13 H 0.000099 0.000026 0.000000 0.000118 0.000017 14 H 0.026013 -0.000609 0.000036 -0.011988 -0.001716 15 C 0.243701 -0.054983 0.006101 -0.049889 0.005889 16 O -0.038415 0.245132 -0.036317 -0.043522 0.002674 17 H -0.038762 0.005669 -0.000141 0.003445 -0.000190 18 H -0.044917 0.003678 -0.000212 0.006931 -0.000185 19 O 8.213936 -0.043209 0.002532 0.227070 -0.035934 20 C -0.043209 4.747712 0.385592 0.615092 -0.038708 21 H 0.002532 0.385592 0.558918 -0.038839 0.000425 22 C 0.227070 0.615092 -0.038839 4.798593 0.383947 23 H -0.035934 -0.038708 0.000425 0.383947 0.554610 Mulliken charges: 1 1 C -0.086904 2 C -0.077996 3 C -0.073317 4 C -0.074716 5 H 0.081844 6 H 0.075679 7 H 0.073162 8 H 0.081329 9 C -0.213531 10 H 0.108226 11 H 0.095407 12 C -0.227419 13 H 0.091622 14 H 0.137851 15 C 0.297048 16 O -0.505915 17 H 0.118667 18 H 0.114159 19 O -0.500582 20 C 0.132067 21 H 0.119748 22 C 0.110644 23 H 0.122928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005060 2 C -0.002317 3 C -0.000155 4 C 0.006613 9 C -0.009897 12 C 0.002054 15 C 0.529874 16 O -0.505915 19 O -0.500582 20 C 0.251815 22 C 0.233572 Electronic spatial extent (au): = 1813.9351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0310 Y= 0.0217 Z= -0.0425 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4929 YY= -64.1897 ZZ= -60.8292 XY= -0.8827 XZ= 2.2628 YZ= -2.5433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3223 YY= -0.0191 ZZ= 3.3414 XY= -0.8827 XZ= 2.2628 YZ= -2.5433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4762 YYY= 6.9111 ZZZ= -2.1577 XYY= -1.0274 XXY= -9.1070 XXZ= 4.3200 XZZ= 3.4948 YZZ= -1.7160 YYZ= -3.0686 XYZ= -5.3780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1472.0315 YYYY= -452.3670 ZZZZ= -438.6530 XXXY= -23.6569 XXXZ= 30.8550 YYYX= 12.4651 YYYZ= -3.8630 ZZZX= 12.8532 ZZZY= 5.9842 XXYY= -335.3796 XXZZ= -308.1229 YYZZ= -147.8272 XXYZ= -14.2190 YYXZ= 0.8114 ZZXY= -4.5122 N-N= 6.083155695785D+02 E-N=-2.381674326595D+03 KE= 4.957595114408D+02 1\1\GINC-CX1-132-1-1\SP\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\27-Jan-2 018\0\\# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine\\T itle Card Required\\0,1\C,0,-0.13816412,-1.34242542,0.34393262\C,0,-1. 28444012,-0.64366042,0.38385562\C,0,-1.28444012,0.80842558,0.17538962\ C,0,-0.13816412,1.50719058,0.21531262\H,0,-0.14074612,-2.42290242,0.46 460762\H,0,-2.23405112,-1.14506242,0.55263062\H,0,-2.23405112,1.309827 58,0.00661462\H,0,-0.14074612,2.58766758,0.09463762\C,0,1.17027288,0.8 1363658,0.51939562\H,0,1.33471488,0.84481158,1.60944362\H,0,2.01163288 ,1.35439858,0.07245962\C,0,1.17027288,-0.64887142,0.03984962\H,0,2.011 63288,-1.18963342,0.48678562\H,0,1.33471488,-0.68004642,-1.05019838\C, 0,1.86960612,0.23580984,-3.60779761\O,0,0.95983045,1.37565641,-3.58008 719\H,0,2.236897,0.10987773,-4.63430101\H,0,2.63046516,0.38063145,-2.8 3010108\O,0,1.0694484,-0.93258105,-3.25813993\C,0,-0.29910983,0.865665 56,-3.22905904\H,0,-1.05121891,1.62275357,-3.17838939\C,0,-0.23581387, -0.46538684,-3.0429934\H,0,-0.91482357,-1.24636449,-2.77760129\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-500.5413543\RMSD=5.366e-09\Dipole=-0. 0142582,0.0008525,-0.0172255\Quadrupole=3.9906973,-1.0118142,-2.978883 1,0.0335501,0.2338916,-0.0733235\PG=C01 [X(C9H12O2)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 3 minutes 37.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 19:01:25 2018.