Entering Link 1 = C:\G09W\l1.exe PID= 2124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Diels-Alder\(ii) MO.chk ------------------------------------- # hf/3-21g geom=connectivity pop=full ------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30683 -0.77857 0.21326 C -0.26365 -1.36236 -0.71532 C -0.19344 1.42589 -0.47343 C -1.33211 0.76584 0.2277 H -2.24621 -1.14455 -0.213 H -1.28193 -1.15515 1.23373 H -2.18493 1.12829 -0.36037 H -1.50977 1.13389 1.23722 H -0.18472 2.49463 -0.21809 H -0.1383 -2.41439 -0.4087 C 1.62922 0.63101 0.01148 H 2.16277 0.9364 -0.8621 H 1.49465 1.39244 0.77498 C 1.56435 -0.67882 0.35531 H 2.07744 -1.41573 -0.2281 H 1.22578 -0.97373 1.3304 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306831 -0.778567 0.213264 2 6 0 -0.263649 -1.362361 -0.715319 3 6 0 -0.193437 1.425890 -0.473434 4 6 0 -1.332114 0.765837 0.227701 5 1 0 -2.246208 -1.144547 -0.212999 6 1 0 -1.281925 -1.155148 1.233735 7 1 0 -2.184931 1.128294 -0.360375 8 1 0 -1.509772 1.133895 1.237218 9 1 0 -0.184720 2.494633 -0.218092 10 1 0 -0.138301 -2.414385 -0.408698 11 6 0 1.629217 0.631005 0.011478 12 1 0 2.162767 0.936404 -0.862095 13 1 0 1.494653 1.392443 0.774982 14 6 0 1.564350 -0.678824 0.355315 15 1 0 2.077443 -1.415733 -0.228102 16 1 0 1.225776 -0.973735 1.330398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513708 0.000000 3 C 2.563364 2.799604 0.000000 4 C 1.544678 2.561275 1.491257 0.000000 5 H 1.094564 2.056771 3.299825 2.163181 0.000000 6 H 1.088023 2.208763 3.280395 2.169056 1.738676 7 H 2.176290 3.165545 2.016778 1.097500 2.278438 8 H 2.178802 3.405366 2.178149 1.089107 2.799422 9 H 3.486982 3.889714 1.098858 2.122259 4.182511 10 H 2.104329 1.102943 3.841217 3.456010 2.468615 11 C 3.263127 2.843358 2.046717 2.972274 4.268712 12 H 4.016919 3.345648 2.437694 3.664825 4.918409 13 H 3.588472 3.591876 2.099835 2.946653 4.626713 14 C 2.876423 2.225996 2.864692 3.239264 3.880751 15 H 3.471901 2.391849 3.645807 4.073338 4.332174 16 H 2.774919 2.560151 3.320568 3.284029 3.803410 6 7 8 9 10 6 H 0.000000 7 H 2.927578 0.000000 8 H 2.300357 1.734409 0.000000 9 H 4.078304 2.426514 2.392760 0.000000 10 H 2.364559 4.091651 4.144908 4.912937 0.000000 11 C 3.627535 3.864362 3.407138 2.610782 3.546135 12 H 4.542356 4.380756 4.234815 2.890244 4.090021 13 H 3.796059 3.859812 3.050751 2.240828 4.308083 14 C 3.016586 4.223149 3.676129 3.668633 2.548511 15 H 3.672904 4.965622 4.638521 4.517571 2.437097 16 H 2.516112 4.348581 3.454563 4.051777 2.638301 11 12 13 14 15 11 C 0.000000 12 H 1.068211 0.000000 13 H 1.086662 1.826025 0.000000 14 C 1.355759 2.109301 2.114503 0.000000 15 H 2.108896 2.437576 3.038367 1.070829 0.000000 16 H 2.116012 3.055096 2.445318 1.073496 1.830197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.306831 -0.778567 0.213264 2 6 0 -0.263649 -1.362361 -0.715319 3 6 0 -0.193437 1.425890 -0.473434 4 6 0 -1.332114 0.765837 0.227701 5 1 0 -2.246208 -1.144547 -0.212999 6 1 0 -1.281925 -1.155148 1.233735 7 1 0 -2.184931 1.128294 -0.360375 8 1 0 -1.509772 1.133895 1.237218 9 1 0 -0.184720 2.494633 -0.218092 10 1 0 -0.138301 -2.414385 -0.408698 11 6 0 1.629217 0.631005 0.011478 12 1 0 2.162767 0.936404 -0.862095 13 1 0 1.494653 1.392443 0.774982 14 6 0 1.564350 -0.678824 0.355315 15 1 0 2.077443 -1.415733 -0.228102 16 1 0 1.225776 -0.973735 1.330398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890750 3.3888514 2.2407657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1445405887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.391114728 A.U. after 18 cycles Convg = 0.2352D-08 -V/T = 2.0015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21353 -11.20006 -11.17929 -11.16683 -11.16428 Alpha occ. eigenvalues -- -11.15790 -1.09005 -1.03584 -0.96890 -0.82128 Alpha occ. eigenvalues -- -0.80489 -0.70881 -0.65263 -0.63390 -0.61359 Alpha occ. eigenvalues -- -0.58356 -0.52814 -0.50947 -0.49591 -0.47224 Alpha occ. eigenvalues -- -0.42555 -0.30584 -0.27500 Alpha virt. eigenvalues -- 0.05677 0.17111 0.24172 0.28034 0.28783 Alpha virt. eigenvalues -- 0.30292 0.31209 0.32666 0.34452 0.36777 Alpha virt. eigenvalues -- 0.37912 0.40702 0.41266 0.44964 0.45576 Alpha virt. eigenvalues -- 0.53033 0.57116 0.83596 0.87931 0.96331 Alpha virt. eigenvalues -- 0.98462 1.00974 1.01713 1.04011 1.05781 Alpha virt. eigenvalues -- 1.07155 1.09433 1.11913 1.13217 1.17328 Alpha virt. eigenvalues -- 1.18898 1.20756 1.27181 1.29543 1.31933 Alpha virt. eigenvalues -- 1.32026 1.35962 1.36730 1.38773 1.39658 Alpha virt. eigenvalues -- 1.41846 1.43341 1.45404 1.47593 1.69905 Alpha virt. eigenvalues -- 1.74771 1.91703 1.98858 2.25098 2.48699 Alpha virt. eigenvalues -- 2.68763 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.21353 -11.20006 -11.17929 -11.16683 -11.16428 1 1 C 1S -0.00249 0.00073 -0.01232 -0.03724 0.98704 2 2S -0.00076 0.00019 -0.00436 -0.00620 0.10443 3 2PX -0.00033 0.00011 -0.00016 0.00007 -0.00019 4 2PY -0.00065 0.00019 0.00043 0.00032 0.00008 5 2PZ 0.00024 -0.00014 0.00031 -0.00008 -0.00043 6 3S -0.00193 0.00159 0.02413 0.02771 -0.09159 7 3PX -0.00295 -0.00057 0.00116 0.01275 -0.00210 8 3PY 0.00164 0.00030 0.01241 -0.00856 -0.00392 9 3PZ 0.00103 0.00036 -0.00275 -0.00645 0.00580 10 2 C 1S -0.00436 -0.00054 -0.00735 0.98616 0.03576 11 2S -0.00213 0.00011 -0.00095 0.09932 0.00170 12 2PX -0.00009 -0.00033 0.00060 -0.00030 -0.00046 13 2PY -0.00093 -0.00039 -0.00076 -0.00132 0.00008 14 2PZ -0.00019 -0.00002 -0.00043 0.00522 0.00048 15 3S 0.00495 -0.00123 -0.00317 -0.07378 0.01852 16 3PX -0.00066 0.00015 0.00028 0.00513 -0.00852 17 3PY 0.00373 0.00095 -0.00016 0.00162 0.00591 18 3PZ 0.00218 -0.00038 -0.00049 -0.02069 0.00677 19 3 C 1S 0.98753 0.00797 0.00384 0.00389 0.00268 20 2S 0.09816 -0.00255 -0.00199 -0.00145 -0.00049 21 2PX -0.00104 0.00029 -0.00044 -0.00020 0.00055 22 2PY 0.00094 0.00048 0.00009 0.00108 0.00075 23 2PZ 0.00357 0.00013 0.00002 0.00026 -0.00042 24 3S -0.07007 0.01207 0.02319 0.00568 -0.00131 25 3PX 0.00598 0.00549 -0.00984 -0.00035 0.00036 26 3PY 0.00137 -0.00618 -0.00770 -0.00560 0.00018 27 3PZ -0.01425 0.00230 0.00642 0.00103 0.00083 28 4 C 1S -0.00449 -0.00038 0.98784 0.00695 0.01153 29 2S -0.00280 0.00042 0.10463 0.00050 -0.00185 30 2PX -0.00065 -0.00058 -0.00015 0.00002 -0.00015 31 2PY -0.00019 -0.00032 0.00037 0.00051 -0.00043 32 2PZ -0.00008 -0.00006 -0.00062 0.00041 0.00031 33 3S 0.02179 -0.00394 -0.09406 -0.00306 0.02228 34 3PX 0.01365 -0.00138 -0.00397 -0.00460 0.00097 35 3PY 0.00726 0.00158 0.00202 -0.00108 -0.01295 36 3PZ -0.00332 0.00136 0.00654 0.00057 -0.00280 37 5 H 1S -0.00010 -0.00012 -0.00146 -0.00124 0.00133 38 2S -0.00008 -0.00023 -0.00015 0.00156 0.01530 39 6 H 1S 0.00017 -0.00003 -0.00111 -0.00175 0.00046 40 2S -0.00003 -0.00044 0.00093 -0.00103 0.01362 41 7 H 1S -0.00087 -0.00009 0.00154 -0.00009 -0.00159 42 2S 0.00321 0.00129 0.01563 -0.00113 0.00021 43 8 H 1S -0.00163 0.00027 0.00054 0.00002 -0.00097 44 2S 0.00019 -0.00113 0.01347 0.00065 0.00115 45 9 H 1S 0.00006 -0.00018 -0.00101 -0.00001 -0.00020 46 2S 0.01474 -0.00016 0.00117 0.00235 0.00114 47 10 H 1S -0.00025 0.00008 0.00003 0.00123 -0.00097 48 2S 0.00150 0.00122 0.00150 0.01661 0.00143 49 11 C 1S -0.00924 0.98741 0.00056 0.00072 -0.00069 50 2S -0.00436 0.10084 0.00046 0.00078 0.00040 51 2PX 0.00052 -0.00160 0.00043 -0.00001 -0.00010 52 2PY 0.00002 0.00055 -0.00014 0.00059 0.00009 53 2PZ -0.00032 0.00005 -0.00023 0.00012 0.00010 54 3S 0.01333 -0.08176 -0.00309 -0.00703 -0.00296 55 3PX -0.00936 0.00647 -0.00021 0.00356 0.00172 56 3PY -0.00002 0.00533 0.00170 0.00265 0.00114 57 3PZ 0.00142 -0.00273 0.00094 -0.00036 -0.00201 58 12 H 1S -0.00069 -0.00056 -0.00002 0.00027 -0.00019 59 2S 0.00133 0.01275 0.00161 -0.00070 -0.00081 60 13 H 1S -0.00199 0.00059 -0.00011 0.00046 0.00056 61 2S 0.00171 0.01350 -0.00076 0.00005 -0.00003 62 14 C 1S 0.00049 -0.00131 -0.00087 -0.04344 -0.01772 63 2S 0.00082 -0.00376 -0.00025 -0.00992 -0.00256 64 2PX -0.00010 0.00005 0.00007 0.00089 0.00093 65 2PY -0.00040 -0.00176 -0.00006 0.00055 -0.00026 66 2PZ 0.00024 0.00032 -0.00007 0.00040 -0.00030 67 3S -0.00608 0.02649 0.00196 0.02199 0.00326 68 3PX 0.00357 -0.00167 0.00014 -0.00807 -0.00311 69 3PY -0.00292 0.01524 0.00127 -0.00177 0.00310 70 3PZ -0.00057 -0.00254 -0.00052 -0.00403 0.00233 71 15 H 1S -0.00004 -0.00085 -0.00010 -0.00174 0.00019 72 2S -0.00105 0.00211 0.00016 -0.00258 0.00283 73 16 H 1S 0.00078 -0.00149 0.00002 -0.00180 -0.00069 74 2S 0.00055 0.00064 -0.00001 -0.00236 -0.00132 6 7 8 9 10 O O O O O Eigenvalues -- -11.15790 -1.09005 -1.03584 -0.96890 -0.82128 1 1 C 1S 0.01616 -0.11510 0.06224 -0.12709 0.00868 2 2S 0.00160 0.11142 -0.05993 0.11252 -0.00627 3 2PX -0.00111 0.01327 0.00670 0.02249 -0.04541 4 2PY -0.00009 0.02996 -0.01882 -0.07025 0.08805 5 2PZ 0.00003 -0.01372 0.00447 -0.02493 0.04538 6 3S -0.00593 0.28584 -0.16309 0.39943 -0.03145 7 3PX -0.00028 0.00234 0.00983 0.00127 -0.01723 8 3PY 0.00149 -0.00471 0.00037 -0.01202 0.03797 9 3PZ 0.00217 -0.00621 0.00131 -0.02533 0.02503 10 2 C 1S 0.04244 -0.05592 0.01332 -0.10444 0.07289 11 2S -0.00092 0.06423 -0.00952 0.10971 -0.06874 12 2PX -0.00040 -0.03000 0.02912 -0.05344 0.03846 13 2PY -0.00038 0.01659 -0.00369 -0.01013 0.02758 14 2PZ -0.00050 0.03784 -0.01167 0.06613 -0.03430 15 3S 0.01309 0.10267 -0.03118 0.23525 -0.22049 16 3PX 0.00390 -0.00129 -0.00482 -0.00877 0.01419 17 3PY 0.00245 -0.01668 0.00093 -0.02567 0.01472 18 3PZ 0.00618 0.01208 -0.00995 0.04179 -0.03914 19 3 C 1S 0.00002 -0.08576 0.01445 0.10895 0.09559 20 2S 0.00049 0.09618 -0.01422 -0.11327 -0.09544 21 2PX -0.00022 -0.04842 0.04524 0.05736 -0.03723 22 2PY 0.00009 -0.02192 0.00293 -0.01827 -0.05911 23 2PZ -0.00017 0.04296 -0.01635 -0.05123 -0.00754 24 3S -0.00262 0.17104 -0.02190 -0.27136 -0.32850 25 3PX 0.00059 -0.00824 -0.00325 0.01544 0.00570 26 3PY 0.00145 0.02298 0.00136 -0.02587 -0.03344 27 3PZ -0.00042 0.02165 -0.00242 -0.04244 -0.03578 28 4 C 1S 0.00132 -0.13921 0.07308 0.08296 -0.08299 29 2S -0.00016 0.13333 -0.06941 -0.07157 0.07091 30 2PX -0.00021 0.02582 0.00390 -0.03446 -0.08312 31 2PY 0.00012 -0.00988 0.01073 -0.10048 -0.02208 32 2PZ -0.00012 -0.01920 0.00669 0.02228 0.04052 33 3S 0.00163 0.36095 -0.20269 -0.27716 0.32095 34 3PX 0.00144 0.00345 0.00204 -0.00252 -0.03070 35 3PY -0.00013 0.00897 -0.01303 -0.02408 0.00632 36 3PZ -0.00049 -0.01341 0.00398 0.02670 0.01471 37 5 H 1S 0.00006 0.05349 -0.03316 0.07582 -0.00901 38 2S 0.00271 -0.00645 -0.00112 0.00303 -0.00064 39 6 H 1S 0.00039 0.05091 -0.02957 0.07275 0.00058 40 2S -0.00109 -0.00317 0.00355 0.01425 0.00478 41 7 H 1S -0.00007 0.06675 -0.03996 -0.05291 0.07094 42 2S 0.00045 -0.00912 -0.00201 0.00213 0.02925 43 8 H 1S 0.00003 0.06308 -0.03624 -0.05041 0.07559 44 2S -0.00009 -0.00297 0.00321 -0.01182 0.02748 45 9 H 1S -0.00008 0.04345 -0.00835 -0.07852 -0.10119 46 2S 0.00005 -0.01055 0.00179 -0.01337 -0.04582 47 10 H 1S -0.00143 0.02768 -0.00392 0.07018 -0.06209 48 2S -0.00164 -0.00964 0.00566 0.00911 -0.02035 49 11 C 1S 0.00081 -0.06856 -0.15538 0.01416 0.05925 50 2S -0.00362 0.07274 0.16406 -0.01724 -0.05609 51 2PX 0.00007 -0.01082 0.00860 0.00859 0.00915 52 2PY 0.00169 -0.02811 -0.08385 -0.03040 -0.13349 53 2PZ -0.00054 0.01366 0.03135 -0.00133 0.01934 54 3S 0.02713 0.16570 0.37516 -0.03840 -0.22595 55 3PX -0.00206 -0.00804 -0.00937 -0.00928 0.01657 56 3PY -0.01475 -0.00355 0.00214 -0.01058 -0.06173 57 3PZ 0.00335 0.00679 0.02251 0.00322 0.00567 58 12 H 1S -0.00118 0.03028 0.07486 -0.01103 -0.06702 59 2S 0.00129 -0.00176 0.00622 0.00184 -0.02940 60 13 H 1S -0.00118 0.03901 0.07609 -0.02661 -0.09370 61 2S 0.00121 -0.00001 -0.00200 -0.00771 -0.04382 62 14 C 1S 0.98624 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0.09361 0.03627 0.15611 0.10445 0.01118 13 2PY 0.06778 0.11037 0.15561 -0.53439 -0.44769 14 2PZ 0.04494 -0.00315 -0.03462 0.11778 -0.03327 15 3S 0.43452 0.44575 0.24321 -0.20378 -0.64612 16 3PX -0.36490 -0.16054 -0.28225 -0.50591 0.11967 17 3PY -0.07908 -0.33309 -0.33874 0.92042 0.84444 18 3PZ 0.07666 0.18019 0.19315 -0.06002 -0.04379 19 3 C 1S 0.00849 -0.04635 -0.00068 -0.01478 -0.00287 20 2S 0.06763 0.35691 -0.01574 -0.01208 -0.18659 21 2PX 0.00455 -0.07918 0.16967 -0.04100 0.11241 22 2PY -0.04552 0.52450 0.17240 -0.18715 -0.42363 23 2PZ -0.04784 0.05880 -0.01452 -0.08994 0.00841 24 3S -0.24045 -0.67637 0.23522 0.21134 0.86181 25 3PX -0.05005 0.20795 -0.73957 0.19653 -0.57973 26 3PY -0.02123 -0.77733 -0.34423 0.63957 0.72775 27 3PZ -0.02114 -0.03104 0.12775 0.29918 0.01116 28 4 C 1S 0.03113 0.04878 0.03165 -0.01240 0.03273 29 2S -0.06935 -0.18537 -0.12565 0.10904 -0.25213 30 2PX 0.08055 0.02818 0.37315 -0.00884 0.28631 31 2PY -0.20188 -0.06655 -0.00770 0.09275 -0.15130 32 2PZ 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0.00480 -0.39336 72 2S -0.81908 0.31092 0.39810 -0.00777 0.49872 73 16 H 1S -0.59659 -0.01972 0.09086 -0.07892 -0.11089 74 2S 1.05596 0.08940 -0.24246 0.28034 0.31519 66 67 68 69 70 V V V V V Eigenvalues -- 1.45404 1.47593 1.69905 1.74771 1.91703 1 1 C 1S -0.02089 -0.01522 0.01676 -0.00425 0.00334 2 2S 0.16985 0.08933 -0.33081 0.29178 0.13079 3 2PX -0.31265 -0.18146 0.08193 -0.19996 0.01126 4 2PY -0.24019 -0.12601 0.01264 -0.02619 -0.02220 5 2PZ 0.12754 -0.00171 0.01460 -0.17557 0.03799 6 3S -0.28418 -0.39343 0.13565 -0.48123 -0.39511 7 3PX 0.52581 0.63583 -0.25853 0.56163 -0.40803 8 3PY 0.52098 -0.25354 0.18300 0.31602 0.48060 9 3PZ -0.55267 0.62535 0.09883 0.81439 0.09199 10 2 C 1S -0.04474 0.02986 0.01827 -0.00751 0.00931 11 2S 0.37561 -0.09095 -0.81355 0.15823 -0.61553 12 2PX -0.13726 -0.04587 -0.00898 0.04454 -0.02349 13 2PY -0.26583 -0.26976 0.13953 0.00688 -0.16978 14 2PZ -0.08645 0.19798 -0.10624 -0.01685 -0.07889 15 3S -0.67506 -0.16365 1.24735 0.00263 1.00384 16 3PX 0.46451 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2.68763 1 1 C 1S -0.00099 0.02526 0.05309 -0.10085 2 2S 1.03721 0.82815 1.19869 -1.20222 3 2PX 0.04157 0.00568 0.14300 0.07708 4 2PY 0.05760 0.10090 0.01288 0.06425 5 2PZ 0.00473 0.01520 -0.07561 0.01260 6 3S -1.60135 -1.85414 -2.65471 4.27129 7 3PX 0.14462 -0.41242 -0.00295 0.54364 8 3PY 0.03043 0.44638 -0.85107 0.15024 9 3PZ -0.00140 0.14450 0.23547 -0.60972 10 2 C 1S -0.00364 -0.02885 0.01600 0.07045 11 2S 0.46578 -0.87722 0.70786 1.15356 12 2PX 0.05314 -0.08790 -0.04096 0.14819 13 2PY 0.02379 -0.01949 0.11096 0.00354 14 2PZ 0.09677 -0.08820 0.16650 0.08094 15 3S -0.43629 2.01464 -0.76865 -3.17683 16 3PX -0.31735 -0.17539 -0.38427 0.30589 17 3PY 0.13235 0.04419 0.08676 -0.32781 18 3PZ -0.14857 0.73134 -0.38094 -1.14387 19 3 C 1S 0.00773 -0.04820 -0.00775 -0.05087 20 2S 0.07229 -1.05014 -0.32784 -0.71837 21 2PX -0.04037 -0.04028 0.09436 -0.11101 22 2PY 0.02774 0.01902 0.11592 0.04523 23 2PZ -0.01068 -0.07741 -0.03659 0.03463 24 3S 0.18891 2.67148 0.12077 2.30959 25 3PX -0.59095 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0.37697 64 2PX 0.45915 65 2PY 0.60245 66 2PZ 0.53408 67 3S 1.02445 68 3PX 0.65284 69 3PY 0.34341 70 3PZ 0.55292 71 15 H 1S 0.46938 72 2S 0.27695 73 16 H 1S 0.47380 74 2S 0.30866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.676426 0.234965 -0.075890 0.150751 0.365371 0.372712 2 C 0.234965 5.704541 0.007814 -0.078198 -0.039835 -0.033961 3 C -0.075890 0.007814 5.658918 0.256400 0.002321 0.001456 4 C 0.150751 -0.078198 0.256400 5.700399 -0.041104 -0.062787 5 H 0.365371 -0.039835 0.002321 -0.041104 0.492763 -0.020553 6 H 0.372712 -0.033961 0.001456 -0.062787 -0.020553 0.542630 7 H -0.036622 0.002159 -0.039575 0.356523 -0.003667 0.001569 8 H -0.051959 0.002101 -0.040262 0.369910 0.000164 0.002005 9 H 0.005699 0.000386 0.312011 -0.073919 -0.000039 -0.000058 10 H -0.082363 0.318977 0.000153 0.006887 0.000969 -0.007885 11 C -0.003473 -0.019143 0.064360 -0.018352 0.000192 -0.000941 12 H 0.000052 0.000715 -0.018935 0.000482 0.000001 0.000002 13 H 0.000907 0.001184 -0.030243 -0.000094 0.000002 0.000064 14 C -0.009565 0.024163 -0.033796 -0.007621 0.001559 -0.001680 15 H 0.000290 -0.005587 0.000677 0.000027 -0.000002 -0.000050 16 H -0.002576 -0.003258 0.000562 0.000157 0.000042 0.001255 7 8 9 10 11 12 1 C -0.036622 -0.051959 0.005699 -0.082363 -0.003473 0.000052 2 C 0.002159 0.002101 0.000386 0.318977 -0.019143 0.000715 3 C -0.039575 -0.040262 0.312011 0.000153 0.064360 -0.018935 4 C 0.356523 0.369910 -0.073919 0.006887 -0.018352 0.000482 5 H -0.003667 0.000164 -0.000039 0.000969 0.000192 0.000001 6 H 0.001569 0.002005 -0.000058 -0.007885 -0.000941 0.000002 7 H 0.474092 -0.016875 0.000290 -0.000068 0.001153 -0.000011 8 H -0.016875 0.516712 -0.005909 -0.000077 0.000667 -0.000026 9 H 0.000290 -0.005909 0.606667 -0.000006 -0.016465 0.000440 10 H -0.000068 -0.000077 -0.000006 0.641821 0.001344 -0.000020 11 C 0.001153 0.000667 -0.016465 0.001344 5.278696 0.395319 12 H -0.000011 -0.000026 0.000440 -0.000020 0.395319 0.416264 13 H 0.000027 -0.001106 0.005093 -0.000050 0.366075 -0.017933 14 C 0.000168 -0.001478 0.001616 -0.014269 0.418525 -0.038082 15 H -0.000001 0.000003 -0.000011 -0.000521 -0.045052 -0.002116 16 H -0.000005 0.000190 -0.000050 0.000019 -0.052773 0.001874 13 14 15 16 1 C 0.000907 -0.009565 0.000290 -0.002576 2 C 0.001184 0.024163 -0.005587 -0.003258 3 C -0.030243 -0.033796 0.000677 0.000562 4 C -0.000094 -0.007621 0.000027 0.000157 5 H 0.000002 0.001559 -0.000002 0.000042 6 H 0.000064 -0.001680 -0.000050 0.001255 7 H 0.000027 0.000168 -0.000001 -0.000005 8 H -0.001106 -0.001478 0.000003 0.000190 9 H 0.005093 0.001616 -0.000011 -0.000050 10 H -0.000050 -0.014269 -0.000521 0.000019 11 C 0.366075 0.418525 -0.045052 -0.052773 12 H -0.017933 -0.038082 -0.002116 0.001874 13 H 0.504129 -0.052920 0.001876 -0.001554 14 C -0.052920 5.463522 0.394627 0.389817 15 H 0.001876 0.394627 0.423337 -0.021169 16 H -0.001554 0.389817 -0.021169 0.469928 Mulliken atomic charges: 1 1 C -0.544724 2 C -0.117022 3 C -0.065971 4 C -0.559460 5 H 0.241815 6 H 0.206224 7 H 0.260846 8 H 0.225938 9 H 0.164254 10 H 0.135091 11 C -0.370132 12 H 0.261973 13 H 0.224543 14 C -0.534586 15 H 0.253671 16 H 0.217541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096686 2 C 0.018069 3 C 0.098283 4 C -0.072676 11 C 0.116383 14 C -0.063374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 621.4297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0160 Y= 1.3799 Z= 2.6973 Tot= 3.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4648 YY= -36.3495 ZZ= -43.9689 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4629 YY= 2.5783 ZZ= -5.0412 XY= 0.0353 XZ= 0.3313 YZ= -0.7767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8052 YYY= 3.4349 ZZZ= 11.5354 XYY= -0.8233 XXY= 1.6014 XXZ= -6.3787 XZZ= -0.6901 YZZ= 2.8096 YYZ= 3.0999 XYZ= 0.4441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3205 YYYY= -324.5924 ZZZZ= -111.7068 XXXY= 1.2250 XXXZ= -7.8655 YYYX= -2.1211 YYYZ= -0.4702 ZZZX= -1.9670 ZZZY= -5.9598 XXYY= -118.3250 XXZZ= -86.6798 YYZZ= -77.0466 XXYZ= 0.2659 YYXZ= 3.6352 ZZXY= 0.1255 N-N= 2.221445405887D+02 E-N=-9.821061854771D+02 KE= 2.310498867227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.213532 15.889019 2 O -11.200065 15.876613 3 O -11.179293 15.879435 4 O -11.166833 15.891859 5 O -11.164285 15.879307 6 O -11.157898 15.873093 7 O -1.090050 1.321031 8 O -1.035835 1.485936 9 O -0.968901 1.367579 10 O -0.821284 1.293570 11 O -0.804895 1.284185 12 O -0.708815 1.320448 13 O -0.652629 0.925204 14 O -0.633904 0.934517 15 O -0.613589 0.931883 16 O -0.583559 1.246280 17 O -0.528135 1.050553 18 O -0.509467 1.097140 19 O -0.495907 1.196594 20 O -0.472236 1.194689 21 O -0.425547 1.096561 22 O -0.305843 1.275277 23 O -0.275003 1.214172 24 V 0.056770 1.094773 25 V 0.171106 1.252644 26 V 0.241722 0.910486 27 V 0.280341 0.826544 28 V 0.287832 1.410912 29 V 0.302920 0.992434 30 V 0.312095 0.989262 31 V 0.326659 0.983364 32 V 0.344520 1.148693 33 V 0.367771 1.231925 34 V 0.379123 1.108447 35 V 0.407020 1.049558 36 V 0.412656 1.414416 37 V 0.449643 1.082262 38 V 0.455756 1.456750 39 V 0.530330 1.380778 40 V 0.571159 1.775692 41 V 0.835965 1.965115 42 V 0.879309 1.979539 43 V 0.963314 2.135640 44 V 0.984623 2.377031 45 V 1.009744 2.592419 46 V 1.017129 2.550577 47 V 1.040114 2.691883 48 V 1.057811 2.658203 49 V 1.071551 2.563709 50 V 1.094330 2.828997 51 V 1.119132 2.609524 52 V 1.132169 2.534619 53 V 1.173277 2.770206 54 V 1.188984 2.838512 55 V 1.207563 2.717050 56 V 1.271812 3.089344 57 V 1.295432 3.055526 58 V 1.319325 3.240211 59 V 1.320256 3.087721 60 V 1.359616 2.974627 61 V 1.367297 3.022162 62 V 1.387726 3.001940 63 V 1.396577 3.023244 64 V 1.418455 2.965330 65 V 1.433412 2.880294 66 V 1.454036 3.008166 67 V 1.475933 2.675251 68 V 1.699048 3.233667 69 V 1.747711 2.737971 70 V 1.917033 3.309216 71 V 1.988582 3.277360 72 V 2.250983 3.293525 73 V 2.486986 3.578435 74 V 2.687629 3.604151 Total kinetic energy from orbitals= 2.310498867227D+02 1|1|UNPC-CH-LAPTOP-16|SP|RHF|3-21G|C6H10|SL307|15-Dec-2009|0||# hf/3-2 1g geom=connectivity pop=full||Title Card Required||0,1|C,0,-1.3068313 8,-0.77856716,0.21326411|C,0,-0.2636491,-1.36236136,-0.71531875|C,0,-0 .19343682,1.42589016,-0.47343416|C,0,-1.33211381,0.76583667,0.22770095 |H,0,-2.24620831,-1.14454681,-0.21299937|H,0,-1.28192515,-1.15514796,1 .23373499|H,0,-2.18493073,1.12829422,-0.36037471|H,0,-1.50977166,1.133 89467,1.2372184|H,0,-0.18471962,2.49463345,-0.21809183|H,0,-0.13830058 ,-2.41438522,-0.40869761|C,0,1.62921747,0.63100515,0.01147791|H,0,2.16 276715,0.93640443,-0.86209521|H,0,1.49465319,1.39244308,0.77498167|C,0 ,1.5643498,-0.67882386,0.35531451|H,0,2.07744294,-1.41573303,-0.228101 89|H,0,1.22577575,-0.97373453,1.33039811||Version=IA32W-G09RevA.02|Sta te=1-A|HF=-231.3911147|RMSD=2.352e-009|Dipole=-0.3997085,0.5428754,1.0 612093|Quadrupole=1.8311079,1.9168733,-3.7479812,0.0262627,0.2462859,- 0.5774275|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 16:34:31 2009.