Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2364. 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. 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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 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 28-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTAD IENE_6-21G_OPT_(planar).chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # b3lyp/6-31g guess=(only,save) geom=(modredundant,connectivity) ---------------------------------------------------------------- 1/18=120,38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5,89=1/1,2; 4//1; 6/7=3,28=1/1; 99/5=5/99; ----------- Get New MOs ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00173 1.54699 -0.50324 H 0.00055 1.17123 -1.52349 H -0.00242 2.62662 -0.38764 C -0.00173 0.73578 0.5631 H -0.00353 1.19333 1.55196 C 0.00173 -0.73578 0.5631 H 0.00353 -1.19333 1.55196 C 0.00173 -1.54699 -0.50324 H 0.00242 -2.62662 -0.38764 H -0.00055 -1.17123 -1.52349 The following ModRedundant input section has been read: D 1 4 6 8 0.0000 B Iteration 1 RMS(Cart)= 0.00051991 RMS(Int)= 0.00044276 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00044276 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001883 1.546993 -0.503237 2 1 0 -0.000286 1.171225 -1.523496 3 1 0 -0.002345 2.626615 -0.387645 4 6 0 -0.001355 0.735781 0.563101 5 1 0 -0.002912 1.193332 1.551960 6 6 0 0.001355 -0.735781 0.563101 7 1 0 0.002912 -1.193332 1.551960 8 6 0 0.001883 -1.546993 -0.503237 9 1 0 0.002345 -2.626615 -0.387645 10 1 0 0.000286 -1.171225 -1.523496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087259 0.000000 3 H 1.085792 1.846163 0.000000 4 C 1.339829 2.131549 2.116406 0.000000 5 H 2.085405 3.075537 2.411715 1.089586 0.000000 6 C 2.519553 2.826758 3.494229 1.471564 2.167795 7 H 3.425382 3.879377 4.284167 2.167795 2.386671 8 C 3.093989 2.903385 4.175210 2.519553 3.425382 9 H 4.175210 3.964057 5.253231 3.494229 4.284167 10 H 2.903385 2.342451 3.964057 2.826758 3.879377 6 7 8 9 10 6 C 0.000000 7 H 1.089586 0.000000 8 C 1.339829 2.085405 0.000000 9 H 2.116406 2.411715 1.085792 0.000000 10 H 2.131549 3.075537 1.087259 1.846163 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000876 1.546994 -0.503237 2 1 0 0.000477 1.171225 -1.523496 3 1 0 -0.000634 2.626616 -0.387646 4 6 0 -0.000876 0.735782 0.563101 5 1 0 -0.002135 1.193333 1.551960 6 6 0 0.000876 -0.735782 0.563101 7 1 0 0.002135 -1.193333 1.551960 8 6 0 0.000876 -1.546994 -0.503237 9 1 0 0.000634 -2.626616 -0.387646 10 1 0 -0.000477 -1.171225 -1.523496 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4920519 5.6171207 4.4532336 Standard basis: 6-31G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4498083370 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 48 RedAO= T EigKep= 2.48D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12377 -10.12376 -10.11657 -10.11652 -0.87150 Alpha occ. eigenvalues -- -0.81007 -0.68710 -0.60181 -0.57065 -0.53967 Alpha occ. eigenvalues -- -0.50758 -0.44705 -0.43167 -0.40420 -0.32666 Alpha virt. eigenvalues -- -0.17836 -0.06447 0.00579 0.02073 0.04544 Alpha virt. eigenvalues -- 0.08283 0.09254 0.10984 0.17318 0.21471 Alpha virt. eigenvalues -- 0.29755 0.34670 0.38206 0.41560 0.43643 Alpha virt. eigenvalues -- 0.45147 0.49109 0.53519 0.53784 0.54635 Alpha virt. eigenvalues -- 0.54722 0.68927 0.69037 0.73622 0.76445 Alpha virt. eigenvalues -- 0.78667 0.82327 0.84897 0.97395 0.97825 Alpha virt. eigenvalues -- 1.07039 1.12843 1.35600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.12377 -10.12376 -10.11657 -10.11652 -0.87150 1 1 C 1S 0.70297 0.70299 -0.02458 -0.02561 -0.09656 2 2S 0.02716 0.02690 -0.00310 -0.00276 0.20394 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00005 4 2PY -0.00041 -0.00015 0.00090 0.00049 -0.06660 5 2PZ 0.00035 0.00042 -0.00105 -0.00069 0.07447 6 3S -0.02254 -0.02192 0.00948 0.01376 0.11860 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 8 3PY 0.00167 0.00116 -0.00359 -0.00517 -0.00663 9 3PZ -0.00191 -0.00215 0.00272 0.00301 0.00451 10 2 H 1S -0.00088 -0.00090 -0.00034 -0.00049 0.04434 11 2S 0.00419 0.00342 -0.00055 -0.00099 0.00398 12 3 H 1S -0.00085 -0.00087 -0.00004 -0.00008 0.04065 13 2S 0.00364 0.00401 0.00069 0.00036 0.00265 14 4 C 1S 0.02544 0.02435 0.70303 0.70307 -0.13239 15 2S -0.00054 -0.00116 0.02630 0.02945 0.28063 16 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 17 2PY -0.00096 -0.00054 0.00113 -0.00030 -0.00832 18 2PZ 0.00088 0.00110 -0.00053 -0.00075 -0.06729 19 3S 0.00697 0.00783 -0.01854 -0.03598 0.14715 20 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 21 3PY 0.00355 0.00224 -0.00272 0.00454 -0.00541 22 3PZ -0.00309 -0.00344 0.00242 0.00790 0.00041 23 5 H 1S -0.00025 -0.00019 -0.00102 -0.00101 0.05944 24 2S -0.00024 0.00074 0.00330 0.00169 0.00293 25 6 C 1S -0.02544 0.02435 0.70303 -0.70307 -0.13239 26 2S 0.00054 -0.00116 0.02630 -0.02945 0.28063 27 2PX 0.00000 0.00000 0.00000 0.00000 -0.00007 28 2PY -0.00096 0.00054 -0.00113 -0.00030 0.00832 29 2PZ -0.00088 0.00110 -0.00053 0.00075 -0.06729 30 3S -0.00697 0.00783 -0.01854 0.03598 0.14715 31 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 32 3PY 0.00355 -0.00224 0.00272 0.00454 0.00541 33 3PZ 0.00309 -0.00344 0.00242 -0.00790 0.00041 34 7 H 1S 0.00025 -0.00019 -0.00102 0.00101 0.05944 35 2S 0.00024 0.00074 0.00330 -0.00169 0.00293 36 8 C 1S -0.70297 0.70299 -0.02458 0.02561 -0.09656 37 2S -0.02716 0.02690 -0.00310 0.00276 0.20394 38 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 39 2PY -0.00041 0.00015 -0.00090 0.00049 0.06660 40 2PZ -0.00035 0.00042 -0.00105 0.00069 0.07447 41 3S 0.02254 -0.02192 0.00948 -0.01376 0.11860 42 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 43 3PY 0.00167 -0.00116 0.00359 -0.00517 0.00663 44 3PZ 0.00191 -0.00215 0.00272 -0.00301 0.00451 45 9 H 1S 0.00085 -0.00087 -0.00004 0.00008 0.04065 46 2S -0.00364 0.00401 0.00069 -0.00036 0.00265 47 10 H 1S 0.00088 -0.00090 -0.00034 0.00049 0.04434 48 2S -0.00419 0.00342 -0.00055 0.00099 0.00398 6 7 8 9 10 O O O O O Eigenvalues -- -0.81007 -0.68710 -0.60181 -0.57065 -0.53967 1 1 C 1S -0.12725 -0.10479 0.07205 -0.00978 0.01777 2 2S 0.27330 0.22918 -0.16161 0.02407 -0.03655 3 2PX 0.00006 0.00009 -0.00024 -0.00016 -0.00025 4 2PY -0.04962 0.04146 -0.09436 0.21934 -0.14418 5 2PZ 0.08835 -0.04105 0.21830 0.12074 0.29580 6 3S 0.19157 0.17710 -0.14955 0.02902 -0.08042 7 3PX 0.00003 0.00003 -0.00007 -0.00006 -0.00008 8 3PY -0.00478 0.01403 -0.03086 0.08047 -0.01938 9 3PZ 0.00043 -0.01359 0.05593 0.04658 0.07088 10 2 H 1S 0.06173 0.09546 -0.14281 -0.07823 -0.13989 11 2S -0.00494 0.02562 -0.04901 -0.02963 -0.06669 12 3 H 1S 0.07005 0.09768 -0.10262 0.11557 -0.08052 13 2S 0.00546 0.02306 -0.03166 0.03771 -0.04290 14 4 C 1S -0.09367 0.08066 -0.08255 -0.00081 -0.00707 15 2S 0.20565 -0.17823 0.18813 0.00118 0.01708 16 2PX -0.00005 -0.00010 -0.00025 -0.00030 -0.00018 17 2PY 0.13011 0.17298 0.11265 0.21226 0.22679 18 2PZ -0.08414 -0.14490 0.06364 0.20636 -0.21109 19 3S 0.09859 -0.13808 0.14531 0.01440 0.00990 20 3PX -0.00004 -0.00002 -0.00008 -0.00008 -0.00004 21 3PY 0.02645 0.02782 0.03285 0.05294 0.05265 22 3PZ 0.02573 -0.03579 0.04601 0.06366 -0.05973 23 5 H 1S 0.05182 -0.08700 0.12261 0.12960 -0.04432 24 2S -0.00688 -0.01926 0.03003 0.05445 -0.02282 25 6 C 1S 0.09367 0.08066 0.08255 -0.00081 -0.00707 26 2S -0.20565 -0.17823 -0.18813 0.00118 0.01708 27 2PX -0.00005 0.00010 -0.00025 0.00030 0.00018 28 2PY 0.13011 -0.17298 0.11265 -0.21226 -0.22679 29 2PZ 0.08414 -0.14490 -0.06364 0.20636 -0.21109 30 3S -0.09859 -0.13808 -0.14531 0.01440 0.00990 31 3PX -0.00004 0.00002 -0.00008 0.00008 0.00004 32 3PY 0.02645 -0.02782 0.03285 -0.05294 -0.05265 33 3PZ -0.02573 -0.03579 -0.04601 0.06366 -0.05973 34 7 H 1S -0.05182 -0.08700 -0.12261 0.12960 -0.04432 35 2S 0.00688 -0.01926 -0.03003 0.05445 -0.02282 36 8 C 1S 0.12725 -0.10479 -0.07205 -0.00978 0.01777 37 2S -0.27330 0.22918 0.16161 0.02407 -0.03655 38 2PX 0.00006 -0.00009 -0.00024 0.00016 0.00025 39 2PY -0.04962 -0.04146 -0.09436 -0.21934 0.14418 40 2PZ -0.08835 -0.04105 -0.21830 0.12074 0.29580 41 3S -0.19157 0.17710 0.14955 0.02902 -0.08042 42 3PX 0.00003 -0.00003 -0.00007 0.00006 0.00008 43 3PY -0.00478 -0.01403 -0.03086 -0.08047 0.01938 44 3PZ -0.00043 -0.01359 -0.05593 0.04658 0.07088 45 9 H 1S -0.07005 0.09768 0.10262 0.11557 -0.08052 46 2S -0.00546 0.02306 0.03166 0.03771 -0.04290 47 10 H 1S -0.06173 0.09546 0.14281 -0.07823 -0.13989 48 2S 0.00494 0.02562 0.04901 -0.02963 -0.06669 11 12 13 14 15 O O O O O Eigenvalues -- -0.50758 -0.44705 -0.43167 -0.40420 -0.32666 1 1 C 1S 0.00624 -0.01363 -0.00038 0.00009 0.00004 2 2S -0.01784 0.03462 -0.00024 -0.00023 -0.00009 3 2PX -0.00013 0.00012 -0.00008 0.25648 0.39134 4 2PY 0.35046 0.07482 -0.22777 -0.00001 -0.00010 5 2PZ 0.02414 0.28713 -0.11934 -0.00022 0.00029 6 3S -0.06613 0.06688 0.01133 -0.00021 -0.00008 7 3PX -0.00003 0.00006 -0.00006 0.12140 0.21513 8 3PY 0.10493 0.01606 -0.08184 -0.00002 -0.00003 9 3PZ -0.00237 0.10691 -0.02372 -0.00002 0.00018 10 2 H 1S -0.07672 -0.16748 0.14266 0.00023 0.00012 11 2S -0.03004 -0.10155 0.10913 0.00019 0.00006 12 3 H 1S 0.18503 0.08549 -0.16501 -0.00015 -0.00011 13 2S 0.10489 0.04934 -0.10667 -0.00010 -0.00013 14 4 C 1S 0.00909 0.02995 0.01204 -0.00007 0.00001 15 2S -0.02459 -0.06149 -0.03271 0.00015 -0.00003 16 2PX -0.00021 0.00076 -0.00056 0.36285 0.26773 17 2PY 0.01683 0.01097 0.28231 0.00040 0.00055 18 2PZ 0.22315 -0.26036 0.13653 0.00066 0.00018 19 3S -0.02585 -0.14436 -0.05073 0.00022 -0.00013 20 3PX -0.00013 0.00030 -0.00019 0.17062 0.14953 21 3PY 0.08052 -0.01189 0.07019 0.00017 0.00021 22 3PZ -0.00086 -0.03707 0.05592 0.00027 0.00014 23 5 H 1S 0.10503 -0.19366 0.14795 0.00037 0.00006 24 2S 0.07034 -0.12452 0.10281 0.00024 0.00005 25 6 C 1S -0.00909 -0.02995 0.01204 0.00007 0.00001 26 2S 0.02459 0.06149 -0.03271 -0.00015 -0.00003 27 2PX -0.00021 0.00076 0.00056 0.36285 -0.26773 28 2PY 0.01683 0.01097 -0.28231 0.00040 -0.00055 29 2PZ -0.22315 0.26036 0.13653 -0.00066 0.00018 30 3S 0.02585 0.14436 -0.05073 -0.00022 -0.00013 31 3PX -0.00013 0.00030 0.00019 0.17062 -0.14953 32 3PY 0.08052 -0.01189 -0.07019 0.00017 -0.00021 33 3PZ 0.00086 0.03707 0.05592 -0.00027 0.00014 34 7 H 1S -0.10503 0.19366 0.14795 -0.00037 0.00006 35 2S -0.07034 0.12452 0.10281 -0.00024 0.00005 36 8 C 1S -0.00624 0.01363 -0.00038 -0.00009 0.00004 37 2S 0.01784 -0.03462 -0.00024 0.00023 -0.00009 38 2PX -0.00013 0.00012 0.00008 0.25648 -0.39134 39 2PY 0.35046 0.07482 0.22777 -0.00001 0.00010 40 2PZ -0.02414 -0.28713 -0.11934 0.00022 0.00029 41 3S 0.06613 -0.06688 0.01133 0.00021 -0.00008 42 3PX -0.00003 0.00006 0.00006 0.12140 -0.21513 43 3PY 0.10493 0.01606 0.08184 -0.00002 0.00003 44 3PZ 0.00237 -0.10691 -0.02372 0.00002 0.00018 45 9 H 1S -0.18503 -0.08549 -0.16501 0.00015 -0.00011 46 2S -0.10489 -0.04934 -0.10667 0.00010 -0.00013 47 10 H 1S 0.07672 0.16748 0.14266 -0.00023 0.00012 48 2S 0.03004 0.10155 0.10913 -0.00019 0.00006 16 17 18 19 20 V V V V V Eigenvalues -- -0.17836 -0.06447 0.00579 0.02073 0.04544 1 1 C 1S 0.00005 -0.00014 0.04101 0.08161 0.03878 2 2S -0.00011 0.00036 -0.10615 -0.17799 -0.07618 3 2PX 0.40607 -0.29685 -0.00037 -0.00033 0.00001 4 2PY 0.00004 -0.00008 -0.12375 0.05743 -0.26165 5 2PZ 0.00038 -0.00007 -0.02887 0.20943 -0.10054 6 3S 0.00022 0.00120 -0.46718 -1.08887 -0.58394 7 3PX 0.36031 -0.35075 -0.00075 -0.00084 -0.00018 8 3PY -0.00005 0.00010 -0.30853 0.06620 -0.47284 9 3PZ 0.00055 -0.00010 0.06035 0.43228 -0.18328 10 2 H 1S 0.00002 -0.00002 -0.03382 0.11247 -0.06632 11 2S 0.00007 -0.00008 0.02244 1.12183 -0.31014 12 3 H 1S 0.00015 -0.00032 0.10857 0.04713 0.14365 13 2S 0.00014 -0.00094 0.71801 0.34253 1.10020 14 4 C 1S -0.00003 -0.00002 0.04646 -0.02589 -0.02157 15 2S 0.00012 0.00009 -0.10815 0.04698 0.03781 16 2PX -0.29246 0.46832 0.00081 0.00007 0.00042 17 2PY -0.00040 0.00044 -0.07280 0.03212 -0.22130 18 2PZ -0.00032 0.00054 -0.20169 0.03458 -0.13835 19 3S -0.00010 0.00012 -0.68453 0.28107 0.18040 20 3PX -0.25336 0.51447 0.00150 0.00017 0.00076 21 3PY -0.00071 0.00047 -0.17848 0.09078 -0.35389 22 3PZ 0.00016 0.00078 -0.35725 -0.00731 -0.28506 23 5 H 1S -0.00006 -0.00029 0.13297 -0.05727 0.06184 24 2S -0.00013 -0.00088 0.96915 -0.30015 0.52775 25 6 C 1S 0.00003 -0.00002 0.04646 -0.02589 0.02157 26 2S -0.00012 0.00009 -0.10815 0.04698 -0.03781 27 2PX -0.29246 -0.46832 -0.00081 -0.00007 0.00042 28 2PY -0.00040 -0.00044 0.07280 -0.03212 -0.22130 29 2PZ 0.00032 0.00054 -0.20169 0.03458 0.13835 30 3S 0.00010 0.00012 -0.68453 0.28107 -0.18040 31 3PX -0.25336 -0.51447 -0.00150 -0.00017 0.00076 32 3PY -0.00071 -0.00047 0.17848 -0.09078 -0.35389 33 3PZ -0.00016 0.00078 -0.35725 -0.00731 0.28506 34 7 H 1S 0.00006 -0.00029 0.13297 -0.05727 -0.06184 35 2S 0.00013 -0.00088 0.96915 -0.30015 -0.52775 36 8 C 1S -0.00005 -0.00014 0.04101 0.08161 -0.03878 37 2S 0.00011 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0.00224 0.00000 0.00025 -0.00154 40 2PZ -0.00053 0.00006 0.00000 0.00014 -0.00246 41 3S -0.00434 -0.00129 0.00013 0.00128 0.00134 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00579 0.00150 0.00010 0.00110 0.00009 44 3PZ -0.00161 -0.00007 0.00018 0.00104 -0.00001 45 9 H 1S 0.00030 -0.00002 0.00000 0.00000 0.00000 46 2S 0.00197 -0.00006 0.00000 -0.00009 0.00018 47 10 H 1S -0.00054 -0.00048 0.00000 0.00000 0.00000 48 2S -0.00171 -0.00177 0.00000 0.00004 0.00010 26 27 28 29 30 26 2S 0.39102 27 2PX 0.00000 0.40669 28 2PY 0.00000 0.00000 0.47241 29 2PZ 0.00000 0.00000 0.00000 0.52005 30 3S 0.20033 0.00000 0.00000 0.00000 0.19538 31 3PX 0.00000 0.11617 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.06405 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.05555 0.00000 34 7 H 1S 0.03821 0.00000 0.01983 0.09541 0.04745 35 2S 0.01035 0.00000 0.00767 0.04018 0.02559 36 8 C 1S -0.00091 0.00000 -0.00132 -0.00261 0.00154 37 2S 0.01637 0.00000 0.01799 0.03655 -0.00156 38 2PX 0.00000 0.04658 0.00000 0.00000 0.00000 39 2PY 0.02140 0.00000 0.00514 0.04368 0.01254 40 2PZ 0.03553 0.00000 0.03973 0.03923 0.01042 41 3S 0.00686 0.00000 0.00878 0.02712 -0.02300 42 3PX 0.00000 0.04970 0.00000 0.00000 0.00000 43 3PY 0.00855 0.00000 -0.00188 0.01020 0.00551 44 3PZ 0.00896 0.00000 0.00970 0.00109 -0.00219 45 9 H 1S -0.00028 0.00000 -0.00071 -0.00013 -0.00358 46 2S -0.00248 0.00000 -0.00590 -0.00071 -0.00595 47 10 H 1S -0.00022 0.00000 -0.00002 -0.00094 -0.00073 48 2S -0.00252 0.00000 0.00028 -0.00799 -0.00086 31 32 33 34 35 31 3PX 0.10294 32 3PY 0.00000 0.03951 33 3PZ 0.00000 0.00000 0.03255 34 7 H 1S 0.00000 0.01225 0.03400 0.23602 35 2S 0.00000 0.00797 0.01803 0.07893 0.07170 36 8 C 1S 0.00000 0.00027 0.00048 0.00000 0.00020 37 2S 0.00000 0.00330 0.00565 -0.00034 -0.00335 38 2PX 0.05001 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00232 -0.00014 -0.00001 -0.00015 40 2PZ 0.00000 0.00799 0.00046 -0.00116 -0.00946 41 3S 0.00000 -0.00270 0.00299 -0.00450 -0.00957 42 3PX 0.06159 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00354 -0.00066 -0.00010 -0.00009 44 3PZ 0.00000 0.00274 -0.00126 -0.00552 -0.01129 45 9 H 1S 0.00000 0.00186 0.00123 -0.00003 -0.00102 46 2S 0.00000 -0.00011 0.00196 -0.00112 -0.00304 47 10 H 1S 0.00000 -0.00051 -0.00356 0.00000 0.00036 48 2S 0.00000 0.00006 -0.00719 0.00037 0.00259 36 37 38 39 40 36 8 C 1S 2.06389 37 2S -0.02342 0.39968 38 2PX 0.00000 0.00000 0.43786 39 2PY 0.00000 0.00000 0.00000 0.53344 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.52407 41 3S -0.03687 0.23907 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.13142 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.09256 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.08340 45 9 H 1S -0.00228 0.03967 0.00000 0.11344 0.00171 46 2S -0.00026 0.01432 0.00000 0.04372 0.00080 47 10 H 1S -0.00223 0.03833 0.00000 0.01474 0.10038 48 2S -0.00006 0.01163 0.00000 0.00628 0.03896 41 42 43 44 45 41 3S 0.24409 42 3PX 0.00000 0.12204 43 3PY 0.00000 0.00000 0.05216 44 3PZ 0.00000 0.00000 0.00000 0.04510 45 9 H 1S 0.03966 0.00000 0.05030 0.00060 0.23049 46 2S 0.01373 0.00000 0.02970 0.00052 0.07245 47 10 H 1S 0.04526 0.00000 0.00742 0.04228 -0.00055 48 2S 0.01714 0.00000 0.00520 0.02467 -0.00612 46 47 48 46 2S 0.05936 47 10 H 1S -0.00568 0.23053 48 2S -0.01192 0.07352 0.06316 Gross orbital populations: 1 1 1 C 1S 1.99649 2 2S 0.79173 3 2PX 0.66430 4 2PY 0.87703 5 2PZ 0.87025 6 3S 0.55869 7 3PX 0.35637 8 3PY 0.24998 9 3PZ 0.19849 10 2 H 1S 0.53743 11 2S 0.20505 12 3 H 1S 0.53708 13 2S 0.20271 14 4 C 1S 1.99646 15 2S 0.77558 16 2PX 0.63684 17 2PY 0.80444 18 2PZ 0.86280 19 3S 0.44530 20 3PX 0.34249 21 3PY 0.17544 22 3PZ 0.16372 23 5 H 1S 0.54404 24 2S 0.20729 25 6 C 1S 1.99646 26 2S 0.77558 27 2PX 0.63684 28 2PY 0.80444 29 2PZ 0.86280 30 3S 0.44530 31 3PX 0.34249 32 3PY 0.17544 33 3PZ 0.16372 34 7 H 1S 0.54404 35 2S 0.20729 36 8 C 1S 1.99649 37 2S 0.79173 38 2PX 0.66430 39 2PY 0.87703 40 2PZ 0.87025 41 3S 0.55869 42 3PX 0.35637 43 3PY 0.24998 44 3PZ 0.19849 45 9 H 1S 0.53708 46 2S 0.20271 47 10 H 1S 0.53743 48 2S 0.20505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394666 0.350007 0.345635 0.562789 -0.045352 -0.039634 2 H 0.350007 0.440717 -0.024273 -0.024098 0.003325 -0.009868 3 H 0.345635 -0.024273 0.434748 -0.014628 -0.005220 0.003619 4 C 0.562789 -0.024098 -0.014628 4.980297 0.354329 0.411360 5 H -0.045352 0.003325 -0.005220 0.354329 0.465580 -0.021097 6 C -0.039634 -0.009868 0.003619 0.411360 -0.021097 4.980297 7 H 0.004322 0.000046 -0.000092 -0.021097 -0.004506 0.354329 8 C -0.013332 0.004157 0.000063 -0.039634 0.004322 0.562789 9 H 0.000063 -0.000060 0.000001 0.003619 -0.000092 -0.014628 10 H 0.004157 0.002527 -0.000060 -0.009868 0.000046 -0.024098 7 8 9 10 1 C 0.004322 -0.013332 0.000063 0.004157 2 H 0.000046 0.004157 -0.000060 0.002527 3 H -0.000092 0.000063 0.000001 -0.000060 4 C -0.021097 -0.039634 0.003619 -0.009868 5 H -0.004506 0.004322 -0.000092 0.000046 6 C 0.354329 0.562789 -0.014628 -0.024098 7 H 0.465580 -0.045352 -0.005220 0.003325 8 C -0.045352 5.394666 0.345635 0.350007 9 H -0.005220 0.345635 0.434748 -0.024273 10 H 0.003325 0.350007 -0.024273 0.440717 Mulliken charges: 1 1 C -0.563322 2 H 0.257520 3 H 0.260207 4 C -0.203070 5 H 0.248664 6 C -0.203070 7 H 0.248664 8 C -0.563322 9 H 0.260207 10 H 0.257520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045595 4 C 0.045595 6 C 0.045595 8 C -0.045595 N-N= 1.044498083370D+02 E-N=-5.761380846604D+02 KE= 1.573536445868D+02 Symmetry A KE= 7.999728464961D+01 Symmetry B KE= 7.735635993718D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.123772 15.941151 2 O -10.123758 15.941676 3 O -10.116573 15.944520 4 O -10.116518 15.937876 5 O -0.871497 1.617725 6 O -0.810067 1.700173 7 O -0.687096 1.482810 8 O -0.601806 1.394294 9 O -0.570646 1.061758 10 O -0.539675 1.369376 11 O -0.507577 1.249877 12 O -0.447049 1.322026 13 O -0.431667 1.286293 14 O -0.404195 1.132782 15 O -0.326657 1.294485 16 V -0.178359 1.453032 17 V -0.064468 1.734880 18 V 0.005791 0.966396 19 V 0.020728 1.053861 20 V 0.045440 1.206773 21 V 0.082827 1.520586 22 V 0.092542 1.413702 23 V 0.109843 1.154519 24 V 0.173179 1.611299 25 V 0.214709 1.673436 26 V 0.297553 1.698003 27 V 0.346703 1.499694 28 V 0.382057 1.854341 29 V 0.415598 1.618300 30 V 0.436435 2.131558 31 V 0.451475 1.928202 32 V 0.491089 2.029580 33 V 0.535189 2.355933 34 V 0.537843 1.680170 35 V 0.546353 2.449690 36 V 0.547224 1.972366 37 V 0.689272 2.665984 38 V 0.690371 2.611889 39 V 0.736216 2.571945 40 V 0.764446 2.585760 41 V 0.786666 2.638885 42 V 0.823275 2.518734 43 V 0.848974 2.585936 44 V 0.973947 2.402466 45 V 0.978251 2.065029 46 V 1.070392 2.219084 47 V 1.128426 2.362510 48 V 1.355999 2.552489 Total kinetic energy from orbitals= 1.573536445868D+02 This type of calculation cannot be archived. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 12:55:46 2013.