Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fcl14\Desktop\Yr3 comp lab\exercise_2\exo\TS\energy_DF T.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d) 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=1,11=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 0.58824 1.47059 0. C 1.5039 0.8101 0.80497 C 1.50366 3.53916 0.80473 C 0.5881 2.87834 -0.00011 H 0.04863 0.92996 -0.7752 H 0.04837 3.41874 -0.77538 C 3.45632 1.47992 -0.24431 H 3.20406 0.82984 -1.06545 C 3.45631 2.86914 -0.24447 H 3.20401 3.51907 -1.06572 H 1.60895 4.61933 0.71406 H 1.60939 -0.27007 0.71454 C 1.90556 2.95388 2.1432 H 2.87903 3.35833 2.44151 H 1.19051 3.31684 2.89455 C 1.90548 1.3957 2.1434 H 2.87881 0.99125 2.44218 H 1.19012 1.03302 2.89458 O 4.51369 3.32253 0.54073 O 4.51369 1.0267 0.541 C 5.10186 2.17468 1.14531 H 6.18528 2.17466 0.96702 H 4.89758 2.1748 2.22482 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588235 1.470588 0.000000 2 6 0 1.503902 0.810099 0.804965 3 6 0 1.503659 3.539155 0.804725 4 6 0 0.588104 2.878343 -0.000113 5 1 0 0.048625 0.929964 -0.775204 6 1 0 0.048366 3.418743 -0.775383 7 6 0 3.456319 1.479922 -0.244311 8 1 0 3.204058 0.829840 -1.065450 9 6 0 3.456312 2.869143 -0.244470 10 1 0 3.204008 3.519067 -1.065722 11 1 0 1.608947 4.619326 0.714063 12 1 0 1.609393 -0.270071 0.714538 13 6 0 1.905556 2.953880 2.143202 14 1 0 2.879029 3.358332 2.441514 15 1 0 1.190513 3.316836 2.894553 16 6 0 1.905480 1.395703 2.143397 17 1 0 2.878810 0.991250 2.442182 18 1 0 1.190116 1.033016 2.894575 19 8 0 4.513693 3.322534 0.540734 20 8 0 4.513692 1.026696 0.541001 21 6 0 5.101856 2.174679 1.145309 22 1 0 6.185281 2.174659 0.967022 23 1 0 4.897575 2.174801 2.224820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386607 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379513 2.151539 1.088298 2.488779 7 C 2.878486 2.315508 3.025524 3.200292 3.492374 8 H 2.896251 2.527721 3.705307 3.489201 3.170335 9 C 3.200248 3.025373 2.315725 2.878613 3.956567 10 H 3.489169 3.705177 2.527877 2.896378 4.091980 11 H 3.386191 3.811759 1.089070 2.140839 4.273630 12 H 2.140846 1.089070 3.811760 3.386188 2.468889 13 C 2.920412 2.558906 1.515120 2.516979 4.007683 14 H 3.843476 3.326073 2.145558 3.382347 4.924980 15 H 3.485657 3.278463 2.124822 2.989024 4.524178 16 C 2.516921 1.515123 2.558884 2.920331 3.490423 17 H 3.382418 2.145616 3.326278 3.843600 4.285473 18 H 2.988694 2.124764 3.278188 3.485236 3.844594 19 O 4.373936 3.929502 3.029343 3.987489 5.233824 20 O 3.987347 3.029097 3.929669 4.373973 4.656026 21 C 4.709591 3.863054 3.863265 4.709681 5.547326 22 H 5.723441 4.878893 4.879116 5.723540 6.499474 23 H 4.900628 3.923699 3.923875 4.900698 5.836273 6 7 8 9 10 6 H 0.000000 7 C 3.956666 0.000000 8 H 4.092059 1.077270 0.000000 9 C 3.492567 1.389221 2.212780 0.000000 10 H 3.170558 2.212801 2.689227 1.077271 0.000000 11 H 2.468858 3.766580 4.480095 2.719317 2.631050 12 H 4.273642 2.719008 2.630802 3.766360 4.479921 13 C 3.490471 3.205875 4.061170 2.848333 3.507507 14 H 4.285409 3.327964 4.335633 2.790532 3.525926 15 H 3.844908 4.284927 5.091280 3.897145 4.447341 16 C 4.007598 2.848393 3.507592 3.205934 4.061194 17 H 4.925125 2.790979 3.526375 3.328376 4.336012 18 H 4.523702 3.897179 4.447363 4.284928 5.091185 19 O 4.656239 2.264852 3.241681 1.392897 2.081970 20 O 5.233917 1.392899 2.081965 2.264868 3.241719 21 C 5.547478 2.263078 3.209001 2.263091 3.209029 22 H 6.499650 3.065489 3.850607 3.065500 3.850645 23 H 5.836389 2.942224 3.937359 2.942234 3.937371 11 12 13 14 15 11 H 0.000000 12 H 4.889397 0.000000 13 C 2.214526 3.538736 0.000000 14 H 2.487429 4.214229 1.095546 0.000000 15 H 2.574122 4.218273 1.098887 1.748729 0.000000 16 C 3.538739 2.214522 1.558177 2.211014 2.183155 17 H 4.214485 2.487389 2.211002 2.367082 2.909181 18 H 4.218017 2.574178 2.183148 2.909431 2.283820 19 O 3.185791 4.622984 3.083211 2.507264 4.072348 20 O 4.623255 3.185384 3.617107 3.423536 4.671987 21 C 4.285170 4.284818 3.437918 2.832339 4.434296 22 H 5.194537 5.194151 4.506288 3.808741 5.474272 23 H 4.367283 4.366977 3.092863 2.349943 3.936381 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748740 0.000000 19 O 3.617179 3.423921 4.672111 0.000000 20 O 3.083279 2.507705 4.072531 2.295838 0.000000 21 C 3.437994 2.832723 4.434528 1.424436 1.424426 22 H 4.506365 3.809108 5.474530 2.072087 2.072082 23 H 3.092936 2.350202 3.936686 2.073838 2.073827 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098670 1.800067 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 2.109574 0.704030 -0.726605 2 6 0 1.193907 1.364519 0.078360 3 6 0 1.194150 -1.364537 0.078120 4 6 0 2.109705 -0.703725 -0.726718 5 1 0 2.649184 1.244654 -1.501809 6 1 0 2.649443 -1.244125 -1.501988 7 6 0 -0.758510 0.694696 -0.970916 8 1 0 -0.506249 1.344778 -1.792055 9 6 0 -0.758503 -0.694525 -0.971075 10 1 0 -0.506199 -1.344449 -1.792327 11 1 0 1.088862 -2.444708 -0.012542 12 1 0 1.088416 2.444689 -0.012067 13 6 0 0.792253 -0.779262 1.416597 14 1 0 -0.181220 -1.183714 1.714909 15 1 0 1.507296 -1.142218 2.167948 16 6 0 0.792329 0.778915 1.416792 17 1 0 -0.181001 1.183368 1.715577 18 1 0 1.507693 1.141602 2.167970 19 8 0 -1.815884 -1.147916 -0.185871 20 8 0 -1.815883 1.147922 -0.185604 21 6 0 -2.404047 -0.000061 0.418704 22 1 0 -3.487472 -0.000041 0.240417 23 1 0 -2.199766 -0.000183 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100587 1.0127517 0.9486927 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348363007 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. 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) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 0.367132 -0.051752 2 C 0.553401 4.999289 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553435 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553435 4.906196 -0.051750 0.367130 5 H 0.367132 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 C -0.022839 -0.006324 0.109649 -0.016884 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 16 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016904 -0.004215 -0.022839 0.002107 0.007379 -0.042416 2 C 0.109667 -0.018631 -0.006324 0.001041 0.000137 0.361915 3 C -0.006325 0.001041 0.109649 -0.018621 0.361913 0.000137 4 C -0.022830 0.002106 -0.016884 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923714 0.381034 0.490221 -0.042177 0.001099 -0.008905 8 H 0.381034 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490221 -0.042178 4.923717 0.381031 -0.008899 0.001100 10 H -0.042177 -0.000192 0.381031 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008899 -0.000379 0.613633 -0.000004 12 H -0.008905 -0.000381 0.001100 -0.000034 -0.000004 0.613631 13 C -0.014419 0.000286 -0.004115 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010515 0.000523 -0.000664 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004126 0.000462 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010500 0.000522 0.000554 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039178 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230648 -0.036732 -0.039177 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003983 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 2 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 3 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 4 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 13 C 5.060601 0.352741 0.375817 0.333679 -0.027677 -0.034060 14 H 0.352741 0.605954 -0.042571 -0.027675 -0.012412 0.004406 15 H 0.375817 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 17 H -0.027677 -0.012412 0.004404 0.352752 0.605941 -0.042566 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602093 19 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000389 -0.010800 0.000260 -0.000074 0.000715 3 C -0.010793 -0.000388 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230648 -0.058176 0.003982 0.004888 8 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 9 C 0.230651 -0.039177 -0.058174 0.003983 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004502 0.000320 -0.000449 0.000065 0.000523 14 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 17 H 0.000123 0.013071 -0.000291 0.000259 -0.001802 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190558 -0.042487 0.255653 -0.035468 -0.050948 20 O -0.042487 8.190572 0.255656 -0.035469 -0.050950 21 C 0.255653 0.255656 4.669071 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072752 23 H -0.050948 -0.050950 0.360618 -0.072752 0.665555 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 C 0.074773 10 H 0.168164 11 H 0.122802 12 H 0.122809 13 C -0.285535 14 H 0.146546 15 H 0.146374 16 C -0.285516 17 H 0.146531 18 H 0.146382 19 O -0.473950 20 O -0.473952 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005173 7 C 0.242937 9 C 0.242937 13 C 0.007385 16 C 0.007397 19 O -0.473950 20 O -0.473952 21 C 0.490231 Electronic spatial extent (au): = 1462.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= 0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3309 YYYY= -454.0200 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= -25.2473 YYYX= -0.0023 YYYZ= -0.0012 ZZZX= 1.4231 ZZZY= 0.0021 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= -0.0020 YYXZ= -2.4753 ZZXY= -0.0009 N-N= 6.505348363007D+02 E-N=-2.466038171433D+03 KE= 4.958567416647D+02 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RB3LYP|6-31G(d)|C9H12O2|FCL14|09-Mar -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,0,0.58823529,1.47058821,0.|C,0,1.50390229,0. 81009921,0.804965|C,0,1.50365929,3.53915521,0.804725|C,0,0.58810429,2. 87834321,-0.000113|H,0,0.04862529,0.92996421,-0.775204|H,0,0.04836629, 3.41874321,-0.775383|C,0,3.45631929,1.47992221,-0.244311|H,0,3.2040582 9,0.82984021,-1.06545|C,0,3.45631229,2.86914321,-0.24447|H,0,3.2040082 9,3.51906721,-1.065722|H,0,1.60894729,4.61932621,0.714063|H,0,1.609393 29,-0.27007079,0.714538|C,0,1.90555629,2.95388021,2.143202|H,0,2.87902 929,3.35833221,2.441514|H,0,1.19051329,3.31683621,2.894553|C,0,1.90548 029,1.39570321,2.143397|H,0,2.87881029,0.99125021,2.442182|H,0,1.19011 629,1.03301621,2.894575|O,0,4.51369329,3.32253421,0.540734|O,0,4.51369 229,1.02669621,0.541001|C,0,5.10185629,2.17467921,1.145309|H,0,6.18528 129,2.17465921,0.967022|H,0,4.89757529,2.17480121,2.22482||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.929e-009|Dipole=0.114481 2,-0.0000256,-0.0984858|Quadrupole=-1.1818684,-1.327002,2.5088704,-0.0 000424,1.927478,0.0004817|PG=C01 [X(C9H12O2)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:11:40 2017.