Entering Link 1 = C:\G09W\l1.exe PID= 272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\631GprotoTSMOram209 .chk ----------------------------------- # rb3lyp/6-31g(d) geom=connectivity ----------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 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; ------------------------ opt B3LYP (6-31G*) TS MO ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.32279 0.70366 -0.28991 H 1.8705 1.21346 -1.08126 C 0.44699 1.43722 0.48962 H 0.39419 2.5176 0.37888 H 0.12661 1.06857 1.4574 C 1.32287 -0.70354 -0.28988 H 1.87066 -1.21331 -1.08121 C 0.44714 -1.43718 0.48965 H 0.12667 -1.06853 1.4574 H 0.39448 -2.51757 0.37895 C -1.57686 -0.69305 -0.22734 H -2.07584 -1.23604 0.57029 H -1.47352 -1.23594 -1.16011 C -1.57694 0.69291 -0.22727 H -1.4737 1.23592 -1.15998 H -2.076 1.23573 0.57043 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322792 0.703662 -0.289906 2 1 0 1.870502 1.213459 -1.081261 3 6 0 0.446988 1.437223 0.489621 4 1 0 0.394195 2.517599 0.378880 5 1 0 0.126610 1.068574 1.457402 6 6 0 1.322873 -0.703545 -0.289883 7 1 0 1.870662 -1.213306 -1.081205 8 6 0 0.447136 -1.437181 0.489647 9 1 0 0.126673 -1.068526 1.457396 10 1 0 0.394476 -2.517566 0.378946 11 6 0 -1.576856 -0.693053 -0.227343 12 1 0 -2.075837 -1.236036 0.570285 13 1 0 -1.473521 -1.235944 -1.160114 14 6 0 -1.576943 0.692910 -0.227266 15 1 0 -1.473701 1.235919 -1.159979 16 1 0 -2.075998 1.235729 0.570428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.383043 2.131697 0.000000 4 H 2.144746 2.451994 1.087318 0.000000 5 H 2.148743 3.083335 1.084040 1.826057 0.000000 6 C 1.407207 2.145012 2.440838 3.418399 2.761241 7 H 2.145013 2.426765 3.394061 4.269831 3.833173 8 C 2.440837 3.394055 2.874405 3.956685 2.705198 9 H 2.761234 3.833167 2.705175 3.754338 2.137100 10 H 3.418398 4.269824 3.956686 5.035165 3.754360 11 C 3.219113 4.030910 3.024576 3.815866 2.973801 12 H 4.006624 4.929627 3.676611 4.497495 3.308924 13 H 3.512649 4.145875 3.681821 4.466088 3.837006 14 C 2.900431 3.589589 2.272493 2.753595 2.425144 15 H 2.976693 3.345204 2.539833 2.738580 3.072407 16 H 3.546131 4.278251 2.532308 2.789575 2.380367 6 7 8 9 10 6 C 0.000000 7 H 1.089092 0.000000 8 C 1.383042 2.131695 0.000000 9 H 2.148741 3.083335 1.084039 0.000000 10 H 2.144744 2.451991 1.087318 1.826059 0.000000 11 C 2.900423 3.589586 2.272520 2.425147 2.753649 12 H 3.546078 4.278177 2.532263 2.380352 2.789513 13 H 2.976671 3.345190 2.539907 3.072459 2.738735 14 C 3.219152 4.030986 3.024591 2.973727 3.815907 15 H 3.512750 4.146043 3.681894 3.836967 4.466210 16 H 4.006650 4.929685 3.676572 3.308786 4.497459 11 12 13 14 15 11 C 0.000000 12 H 1.086288 0.000000 13 H 1.084192 1.832230 0.000000 14 C 1.385963 2.146116 2.145083 0.000000 15 H 2.145084 3.076840 2.471864 1.084192 0.000000 16 H 2.146108 2.471765 3.076837 1.086289 1.832231 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 1.322792 0.703662 -0.289906 2 1 0 1.870502 1.213459 -1.081261 3 6 0 0.446988 1.437223 0.489621 4 1 0 0.394195 2.517599 0.378880 5 1 0 0.126610 1.068574 1.457402 6 6 0 1.322873 -0.703545 -0.289883 7 1 0 1.870662 -1.213306 -1.081205 8 6 0 0.447136 -1.437181 0.489647 9 1 0 0.126673 -1.068526 1.457396 10 1 0 0.394476 -2.517566 0.378946 11 6 0 -1.576856 -0.693053 -0.227343 12 1 0 -2.075837 -1.236036 0.570285 13 1 0 -1.473521 -1.235944 -1.160114 14 6 0 -1.576943 0.692910 -0.227266 15 1 0 -1.473701 1.235919 -1.159979 16 1 0 -2.075998 1.235729 0.570428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403579 3.4573537 2.2551227 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9727466294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19750772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896546 A.U. after 12 cycles Convg = 0.8960D-08 -V/T = 2.0103 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92148 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22892 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.369501 0.564588 -0.026903 -0.029610 0.546341 2 H 0.369501 0.617450 -0.059613 -0.007313 0.005451 -0.045300 3 C 0.564588 -0.059613 5.097593 0.362271 0.370661 -0.043047 4 H -0.026903 -0.007313 0.362271 0.573360 -0.043173 0.005468 5 H -0.029610 0.005451 0.370661 -0.043173 0.564532 -0.013391 6 C 0.546341 -0.045300 -0.043047 0.005468 -0.013391 4.789078 7 H -0.045300 -0.008005 0.006654 -0.000159 -0.000012 0.369501 8 C -0.043048 0.006654 -0.030610 0.000390 0.005833 0.564590 9 H -0.013391 -0.000012 0.005834 -0.000092 0.005132 -0.029610 10 H 0.005469 -0.000159 0.000390 -0.000007 -0.000092 -0.026903 11 C -0.022201 -0.000100 -0.014177 0.000937 -0.006328 -0.013594 12 H 0.000522 0.000006 0.000866 -0.000025 0.000432 0.000309 13 H 0.000449 -0.000006 0.000600 -0.000023 -0.000001 -0.002514 14 C -0.013596 0.000600 0.090530 -0.004589 -0.013413 -0.022199 15 H -0.002515 0.000399 -0.007002 -0.000779 0.000916 0.000449 16 H 0.000309 -0.000044 -0.008608 0.000386 -0.002761 0.000522 7 8 9 10 11 12 1 C -0.045300 -0.043048 -0.013391 0.005469 -0.022201 0.000522 2 H -0.008005 0.006654 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006654 -0.030610 0.005834 0.000390 -0.014177 0.000866 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 5 H -0.000012 0.005833 0.005132 -0.000092 -0.006328 0.000432 6 C 0.369501 0.564590 -0.029610 -0.026903 -0.013594 0.000309 7 H 0.617450 -0.059613 0.005451 -0.007313 0.000600 -0.000044 8 C -0.059613 5.097589 0.370661 0.362271 0.090531 -0.008609 9 H 0.005451 0.370661 0.564534 -0.043173 -0.013413 -0.002761 10 H -0.007313 0.362271 -0.043173 0.573360 -0.004589 0.000386 11 C 0.000600 0.090531 -0.013413 -0.004589 5.022925 0.376825 12 H -0.000044 -0.008609 -0.002761 0.000386 0.376825 0.570619 13 H 0.000399 -0.007000 0.000916 -0.000779 0.382180 -0.042363 14 C -0.000100 -0.014176 -0.006328 0.000937 0.570370 -0.038179 15 H -0.000006 0.000600 -0.000001 -0.000023 -0.034306 0.004828 16 H 0.000006 0.000866 0.000432 -0.000025 -0.038180 -0.008119 13 14 15 16 1 C 0.000449 -0.013596 -0.002515 0.000309 2 H -0.000006 0.000600 0.000399 -0.000044 3 C 0.000600 0.090530 -0.007002 -0.008608 4 H -0.000023 -0.004589 -0.000779 0.000386 5 H -0.000001 -0.013413 0.000916 -0.002761 6 C -0.002514 -0.022199 0.000449 0.000522 7 H 0.000399 -0.000100 -0.000006 0.000006 8 C -0.007000 -0.014176 0.000600 0.000866 9 H 0.000916 -0.006328 -0.000001 0.000432 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382180 0.570370 -0.034306 -0.038180 12 H -0.042363 -0.038179 0.004828 -0.008119 13 H 0.553319 -0.034307 -0.007938 0.004828 14 C -0.034307 5.022930 0.382181 0.376824 15 H -0.007938 0.382181 0.553318 -0.042363 16 H 0.004828 0.376824 -0.042363 0.570621 Mulliken atomic charges: 1 1 C -0.079699 2 H 0.120490 3 C -0.336930 4 H 0.140252 5 H 0.155822 6 C -0.079700 7 H 0.120490 8 C -0.336928 9 H 0.155821 10 H 0.140251 11 C -0.297481 12 H 0.145308 13 H 0.152240 14 C -0.297486 15 H 0.152243 16 H 0.145305 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 3 C -0.040856 6 C 0.040790 8 C -0.040855 11 C 0.000068 14 C 0.000062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6988 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9561 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6383 YYY= -0.0003 ZZZ= 0.1719 XYY= -1.1149 XXY= -0.0002 XXZ= -1.8781 XZZ= -1.1852 YZZ= 0.0001 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2618 YYYY= -313.6006 ZZZZ= -102.5957 XXXY= -0.0019 XXXZ= -16.8194 YYYX= -0.0016 YYYZ= -0.0016 ZZZX= -2.7286 ZZZY= 0.0002 XXYY= -122.3002 XXZZ= -82.8305 YYZZ= -71.9629 XXYZ= -0.0004 YYXZ= -4.1430 ZZXY= 0.0000 N-N= 2.239727466294D+02 E-N=-9.900697815975D+02 KE= 2.321593355416D+02 1|1|UNPC-CHWS-281|SP|RB3LYP|6-31G(d)|C6H10|RAM209|21-Mar-2012|0||# rb3 lyp/6-31g(d) geom=connectivity||opt B3LYP (6-31G*) TS MO||0,1|C,0,1.32 279215,0.70366185,-0.28990614|H,0,1.87050163,1.21345864,-1.08126053|C, 0,0.44698781,1.43722344,0.48962111|H,0,0.39419467,2.51759856,0.3788795 4|H,0,0.12661048,1.06857395,1.45740171|C,0,1.32287301,-0.70354493,-0.2 8988292|H,0,1.87066211,-1.21330611,-1.08120529|C,0,0.44713592,-1.43718 12,0.48964691|H,0,0.12667303,-1.06852586,1.45739596|H,0,0.39447611,-2. 51756618,0.3789458|C,0,-1.57685627,-0.69305296,-0.22734252|H,0,-2.0758 3748,-1.23603565,0.57028516|H,0,-1.4735209,-1.23594427,-1.16011379|C,0 ,-1.57694275,0.69291017,-0.22726599|H,0,-1.4737011,1.23591932,-1.15997 902|H,0,-2.07599779,1.23572941,0.57042775||Version=IA32W-G09RevB.01|St ate=1-A|HF=-234.5438965|RMSD=8.960e-009|Dipole=-0.1549664,-0.000011,0. 0025424|Quadrupole=-2.2175545,1.5067004,0.7108541,-0.0002488,-1.925421 3,-0.000148|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 19:47:08 2012.