Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567492/Gau-29233.inp" -scrdir="/scratch/webmo-5066/567492/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29234. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- 8. Cyclopentadiene (C5H6) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4984 B2 1.3391 B3 1.46724 B4 1.4984 B5 1.07908 B6 1.07994 B7 1.07994 B8 1.07908 B9 1.09466 B10 1.09466 A1 109.28794 A2 109.17001 A3 103.08411 A4 123.98737 A5 126.16485 A6 124.66514 A7 123.98737 A8 111.90321 A9 111.90321 D1 0. D2 0. D3 180. D4 -180. D5 180. D6 180. D7 120.41265 D8 -120.41265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 estimate D2E/DX2 ! ! R2 R(1,5) 1.4984 estimate D2E/DX2 ! ! R3 R(1,10) 1.0947 estimate D2E/DX2 ! ! R4 R(1,11) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.3391 estimate D2E/DX2 ! ! R6 R(2,9) 1.0791 estimate D2E/DX2 ! ! R7 R(3,4) 1.4672 estimate D2E/DX2 ! ! R8 R(3,8) 1.0799 estimate D2E/DX2 ! ! R9 R(4,5) 1.3391 estimate D2E/DX2 ! ! R10 R(4,7) 1.0799 estimate D2E/DX2 ! ! R11 R(5,6) 1.0791 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.0841 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.9032 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.9032 estimate D2E/DX2 ! ! A4 A(5,1,10) 111.9032 estimate D2E/DX2 ! ! A5 A(5,1,11) 111.9032 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.2888 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.2879 estimate D2E/DX2 ! ! A8 A(1,2,9) 123.9874 estimate D2E/DX2 ! ! A9 A(3,2,9) 126.7247 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.17 estimate D2E/DX2 ! ! A11 A(2,3,8) 126.1649 estimate D2E/DX2 ! ! A12 A(4,3,8) 124.6651 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.17 estimate D2E/DX2 ! ! A14 A(3,4,7) 124.6652 estimate D2E/DX2 ! ! A15 A(5,4,7) 126.1649 estimate D2E/DX2 ! ! A16 A(1,5,4) 109.2879 estimate D2E/DX2 ! ! A17 A(1,5,6) 123.9874 estimate D2E/DX2 ! ! A18 A(4,5,6) 126.7247 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 120.4127 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -59.5873 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -120.4127 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 59.5873 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,5,4) -120.4126 estimate D2E/DX2 ! ! D10 D(10,1,5,6) 59.5874 estimate D2E/DX2 ! ! D11 D(11,1,5,4) 120.4126 estimate D2E/DX2 ! ! D12 D(11,1,5,6) -59.5874 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D23 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498403 3 6 0 1.263940 0.000000 1.940729 4 6 0 2.176478 0.000000 0.791782 5 6 0 1.459502 0.000000 -0.339210 6 1 0 1.844507 0.000000 -1.347267 7 1 0 3.254056 0.000000 0.863219 8 1 0 1.577465 0.000000 2.974160 9 1 0 -0.894728 0.000000 2.101618 10 1 0 -0.514142 -0.875890 -0.408351 11 1 0 -0.514142 0.875890 -0.408351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498403 0.000000 3 C 2.316026 1.339103 0.000000 4 C 2.316026 2.288311 1.467244 0.000000 5 C 1.498403 2.346693 2.288311 1.339103 0.000000 6 H 2.284149 3.391171 3.338859 2.164656 1.079077 7 H 3.366604 3.315469 2.263093 1.079943 2.160152 8 H 3.366604 2.160152 1.079943 2.263093 3.315469 9 H 2.284149 1.079077 2.164656 3.338859 3.391171 10 H 1.094658 2.160378 3.073587 3.073587 2.160378 11 H 1.094658 2.160378 3.073587 3.073587 2.160378 6 7 8 9 10 6 H 0.000000 7 H 2.621655 0.000000 8 H 4.329670 2.695742 0.000000 9 H 4.404341 4.329670 2.621655 0.000000 10 H 2.685511 4.072270 4.072270 2.685511 0.000000 11 H 2.685511 4.072270 4.072270 2.685511 1.751780 11 11 H 0.000000 Stoichiometry C5H6 Framework group CS[SG(C5H4),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211498 0.000000 0.000000 2 6 0 0.279582 -1.173346 0.000000 3 6 0 -0.985266 -0.733622 0.000000 4 6 0 -0.985266 0.733622 0.000000 5 6 0 0.279582 1.173346 0.000000 6 1 0 0.605049 2.202170 0.000000 7 1 0 -1.873509 1.347871 0.000000 8 1 0 -1.873509 -1.347871 0.000000 9 1 0 0.605048 -2.202170 0.000000 10 1 0 1.868074 0.000000 0.875890 11 1 0 1.868074 0.000000 -0.875890 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5427876 8.2927928 4.3191919 Standard basis: CC-pVTZ (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 234 basis functions, 362 primitive gaussians, 265 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 157.2693446772 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 234 RedAO= T EigKep= 2.14D-04 NBF= 154 80 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 154 80 ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -194.078678171 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0061 ********************************************************************** 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") Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (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 -- -10.54076 -10.53407 -10.53383 -10.53294 -10.53271 Alpha occ. eigenvalues -- -0.96228 -0.79950 -0.79574 -0.62908 -0.60661 Alpha occ. eigenvalues -- -0.58946 -0.50681 -0.46098 -0.43555 -0.41781 Alpha occ. eigenvalues -- -0.41722 -0.36169 -0.27638 Alpha virt. eigenvalues -- 0.01688 0.08136 0.10974 0.11288 0.11344 Alpha virt. eigenvalues -- 0.13479 0.13704 0.13803 0.21191 0.22008 Alpha virt. eigenvalues -- 0.25235 0.26517 0.30746 0.33591 0.33739 Alpha virt. eigenvalues -- 0.36672 0.38396 0.40631 0.42194 0.43488 Alpha virt. eigenvalues -- 0.44228 0.44843 0.45376 0.47247 0.47646 Alpha virt. eigenvalues -- 0.48671 0.49791 0.51514 0.51557 0.53550 Alpha virt. eigenvalues -- 0.55234 0.55317 0.61797 0.63920 0.64711 Alpha virt. eigenvalues -- 0.64781 0.71845 0.74065 0.76200 0.77336 Alpha virt. eigenvalues -- 0.78661 0.80986 0.85726 0.92486 0.95180 Alpha virt. eigenvalues -- 0.97804 1.01245 1.02175 1.03481 1.04240 Alpha virt. eigenvalues -- 1.05808 1.06041 1.09879 1.14855 1.16502 Alpha virt. eigenvalues -- 1.16705 1.18328 1.21020 1.21842 1.24179 Alpha virt. eigenvalues -- 1.24458 1.28799 1.30018 1.30507 1.31301 Alpha virt. eigenvalues -- 1.33430 1.35407 1.37165 1.38354 1.39607 Alpha virt. eigenvalues -- 1.46727 1.47511 1.47779 1.47984 1.53088 Alpha virt. eigenvalues -- 1.56416 1.61529 1.62306 1.78337 1.82601 Alpha virt. eigenvalues -- 1.94629 1.98818 2.03300 2.07189 2.16342 Alpha virt. eigenvalues -- 2.24841 2.28854 2.31966 2.32714 2.36170 Alpha virt. eigenvalues -- 2.40833 2.41054 2.44052 2.48472 2.48532 Alpha virt. eigenvalues -- 2.52750 2.61075 2.61642 2.62147 2.63331 Alpha virt. eigenvalues -- 2.64611 2.66575 2.70666 2.72381 2.76008 Alpha virt. eigenvalues -- 2.80124 2.82355 2.84297 2.86702 2.87105 Alpha virt. eigenvalues -- 2.89049 2.91107 2.91795 2.92917 2.93701 Alpha virt. eigenvalues -- 2.97613 3.01046 3.02686 3.02964 3.04997 Alpha virt. eigenvalues -- 3.06064 3.07165 3.11519 3.14895 3.15098 Alpha virt. eigenvalues -- 3.16731 3.17820 3.20662 3.20994 3.23219 Alpha virt. eigenvalues -- 3.25191 3.25738 3.26819 3.32143 3.36782 Alpha virt. eigenvalues -- 3.36955 3.39198 3.39688 3.41433 3.44595 Alpha virt. eigenvalues -- 3.44702 3.54585 3.54887 3.55487 3.55837 Alpha virt. eigenvalues -- 3.64042 3.65260 3.66002 3.71964 3.72470 Alpha virt. eigenvalues -- 3.75032 3.78435 3.80447 3.81885 3.83287 Alpha virt. eigenvalues -- 3.84737 3.86896 3.88412 3.91315 3.94907 Alpha virt. eigenvalues -- 3.95437 3.95463 4.03323 4.06493 4.10033 Alpha virt. eigenvalues -- 4.11505 4.12467 4.15441 4.16112 4.17771 Alpha virt. eigenvalues -- 4.19117 4.19640 4.26645 4.29492 4.32220 Alpha virt. eigenvalues -- 4.35009 4.35423 4.38390 4.42245 4.45311 Alpha virt. eigenvalues -- 4.49715 4.54572 4.58854 4.60908 4.63712 Alpha virt. eigenvalues -- 4.63888 4.64615 4.76580 4.81497 4.82984 Alpha virt. eigenvalues -- 4.87115 4.95210 4.98039 5.00985 5.07814 Alpha virt. eigenvalues -- 5.08697 5.10625 5.16341 5.23763 5.34246 Alpha virt. eigenvalues -- 5.37821 5.37832 5.43553 5.48661 5.55348 Alpha virt. eigenvalues -- 5.73762 5.73926 5.82368 5.92138 6.27230 Alpha virt. eigenvalues -- 6.33807 9.79457 11.35439 12.86097 13.58592 Alpha virt. eigenvalues -- 13.87412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913156 0.368582 -0.088543 -0.088543 0.368582 -0.036988 2 C 0.368582 5.078363 0.606957 -0.101402 -0.111258 0.005207 3 C -0.088543 0.606957 4.960604 0.416675 -0.101402 0.006552 4 C -0.088543 -0.101402 0.416675 4.960605 0.606956 -0.045219 5 C 0.368582 -0.111258 -0.101402 0.606956 5.078363 0.408171 6 H -0.036988 0.005207 0.006552 -0.045219 0.408171 0.536723 7 H 0.007237 0.006237 -0.037882 0.406547 -0.045967 -0.004233 8 H 0.007237 -0.045967 0.406547 -0.037882 0.006237 -0.000237 9 H -0.036988 0.408171 -0.045219 0.006552 0.005207 -0.000129 10 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 11 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 7 8 9 10 11 1 C 0.007237 0.007237 -0.036988 0.400829 0.400829 2 C 0.006237 -0.045967 0.408171 -0.033305 -0.033305 3 C -0.037882 0.406547 -0.045219 0.002410 0.002410 4 C 0.406547 -0.037882 0.006552 0.002410 0.002410 5 C -0.045967 0.006237 0.005207 -0.033305 -0.033305 6 H -0.004233 -0.000237 -0.000129 -0.000838 -0.000838 7 H 0.548997 -0.000951 -0.000237 -0.000352 -0.000352 8 H -0.000951 0.548997 -0.004233 -0.000352 -0.000352 9 H -0.000237 -0.004233 0.536723 -0.000838 -0.000838 10 H -0.000352 -0.000352 -0.000838 0.565947 -0.034902 11 H -0.000352 -0.000352 -0.000838 -0.034902 0.565947 Mulliken charges: 1 1 C -0.215387 2 C -0.148279 3 C -0.129110 4 C -0.129110 5 C -0.148279 6 H 0.131829 7 H 0.120956 8 H 0.120956 9 H 0.131829 10 H 0.132297 11 H 0.132297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049207 2 C -0.016450 3 C -0.008154 4 C -0.008154 5 C -0.016450 Electronic spatial extent (au): = 330.2932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4663 Y= 0.0000 Z= 0.0000 Tot= 0.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1742 YY= -28.7610 ZZ= -33.0211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4779 YY= 0.8911 ZZ= -3.3690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1453 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.3196 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.8196 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6828 YYYY= -193.9364 ZZZZ= -44.6890 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.3867 XXZZ= -41.0283 YYZZ= -48.3201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.572693446772D+02 E-N=-7.640842799032D+02 KE= 1.928933913661D+02 Symmetry A' KE= 1.866989881864D+02 Symmetry A" KE= 6.194403179755D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097428 0.000000000 -0.000077371 2 6 -0.000003527 0.000000000 0.000080932 3 6 -0.000144351 0.000000000 0.000083990 4 6 0.000049006 0.000000000 -0.000159746 5 6 0.000078105 0.000000000 -0.000021675 6 1 -0.000001660 0.000000000 -0.000011418 7 1 -0.000002877 0.000000000 0.000045553 8 1 0.000043712 0.000000000 -0.000013107 9 1 -0.000011496 0.000000000 0.000000968 10 1 0.000045258 -0.000015378 0.000035937 11 1 0.000045258 0.000015378 0.000035937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159746 RMS 0.000053938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123149 RMS 0.000029713 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01029 0.01419 0.01692 0.01946 0.01993 Eigenvalues --- 0.02360 0.05398 0.07161 0.08636 0.09806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21901 Eigenvalues --- 0.22000 0.30889 0.31661 0.34280 0.34280 Eigenvalues --- 0.35162 0.36001 0.36001 0.36106 0.36106 Eigenvalues --- 0.52181 0.56779 RFO step: Lambda=-2.11453477D-07 EMin= 1.02949694D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016522 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83157 0.00006 0.00000 0.00018 0.00018 2.83175 R2 2.83157 0.00006 0.00000 0.00018 0.00018 2.83175 R3 2.06860 -0.00002 0.00000 -0.00007 -0.00007 2.06854 R4 2.06860 -0.00002 0.00000 -0.00007 -0.00007 2.06854 R5 2.53054 -0.00003 0.00000 -0.00006 -0.00006 2.53048 R6 2.03916 0.00001 0.00000 0.00003 0.00003 2.03919 R7 2.77269 0.00012 0.00000 0.00033 0.00033 2.77302 R8 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 R9 2.53054 -0.00003 0.00000 -0.00006 -0.00006 2.53048 R10 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 R11 2.03916 0.00001 0.00000 0.00003 0.00003 2.03919 A1 1.79916 0.00005 0.00000 0.00018 0.00018 1.79934 A2 1.95308 -0.00002 0.00000 -0.00018 -0.00018 1.95290 A3 1.95308 -0.00002 0.00000 -0.00018 -0.00018 1.95290 A4 1.95308 -0.00002 0.00000 -0.00018 -0.00018 1.95290 A5 1.95308 -0.00002 0.00000 -0.00018 -0.00018 1.95290 A6 1.85509 0.00004 0.00000 0.00049 0.00049 1.85558 A7 1.90743 -0.00004 0.00000 -0.00016 -0.00016 1.90728 A8 2.16399 0.00001 0.00000 0.00004 0.00004 2.16403 A9 2.21176 0.00003 0.00000 0.00011 0.00011 2.21188 A10 1.90538 0.00001 0.00000 0.00006 0.00006 1.90544 A11 2.20199 0.00004 0.00000 0.00026 0.00026 2.20225 A12 2.17582 -0.00005 0.00000 -0.00032 -0.00032 2.17549 A13 1.90538 0.00002 0.00000 0.00007 0.00007 1.90544 A14 2.17582 -0.00005 0.00000 -0.00032 -0.00032 2.17549 A15 2.20199 0.00004 0.00000 0.00026 0.00026 2.20225 A16 1.90743 -0.00004 0.00000 -0.00016 -0.00016 1.90728 A17 2.16399 0.00001 0.00000 0.00004 0.00004 2.16403 A18 2.21176 0.00003 0.00000 0.00011 0.00011 2.21188 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10160 -0.00001 0.00000 -0.00019 -0.00019 2.10140 D4 -1.04000 -0.00001 0.00000 -0.00019 -0.00019 -1.04019 D5 -2.10160 0.00001 0.00000 0.00019 0.00019 -2.10140 D6 1.04000 0.00001 0.00000 0.00019 0.00019 1.04019 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.10160 0.00001 0.00000 0.00019 0.00019 -2.10140 D10 1.04000 0.00001 0.00000 0.00019 0.00019 1.04019 D11 2.10160 -0.00001 0.00000 -0.00019 -0.00019 2.10140 D12 -1.04000 -0.00001 0.00000 -0.00019 -0.00019 -1.04019 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.057268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4984 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3391 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0791 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.0841 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.9032 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.9032 -DE/DX = 0.0 ! ! A4 A(5,1,10) 111.9032 -DE/DX = 0.0 ! ! A5 A(5,1,11) 111.9032 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.2888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2879 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.9874 -DE/DX = 0.0 ! ! A9 A(3,2,9) 126.7247 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.17 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.1649 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.6651 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 109.17 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.6652 -DE/DX = -0.0001 ! ! A15 A(5,4,7) 126.1649 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.2879 -DE/DX = 0.0 ! ! A17 A(1,5,6) 123.9874 -DE/DX = 0.0 ! ! A18 A(4,5,6) 126.7247 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 120.4127 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.5873 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.4127 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 59.5873 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -120.4126 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 59.5874 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 120.4126 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -59.5874 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498403 3 6 0 1.263940 0.000000 1.940729 4 6 0 2.176478 0.000000 0.791782 5 6 0 1.459502 0.000000 -0.339210 6 1 0 1.844507 0.000000 -1.347267 7 1 0 3.254056 0.000000 0.863219 8 1 0 1.577465 0.000000 2.974160 9 1 0 -0.894728 0.000000 2.101618 10 1 0 -0.514142 -0.875890 -0.408351 11 1 0 -0.514142 0.875890 -0.408351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498403 0.000000 3 C 2.316026 1.339103 0.000000 4 C 2.316026 2.288311 1.467244 0.000000 5 C 1.498403 2.346693 2.288311 1.339103 0.000000 6 H 2.284149 3.391171 3.338859 2.164656 1.079077 7 H 3.366604 3.315469 2.263093 1.079943 2.160152 8 H 3.366604 2.160152 1.079943 2.263093 3.315469 9 H 2.284149 1.079077 2.164656 3.338859 3.391171 10 H 1.094658 2.160378 3.073587 3.073587 2.160378 11 H 1.094658 2.160378 3.073587 3.073587 2.160378 6 7 8 9 10 6 H 0.000000 7 H 2.621655 0.000000 8 H 4.329670 2.695742 0.000000 9 H 4.404341 4.329670 2.621655 0.000000 10 H 2.685511 4.072270 4.072270 2.685511 0.000000 11 H 2.685511 4.072270 4.072270 2.685511 1.751780 11 11 H 0.000000 Stoichiometry C5H6 Framework group CS[SG(C5H4),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211498 0.000000 0.000000 2 6 0 0.279582 -1.173346 0.000000 3 6 0 -0.985266 -0.733622 0.000000 4 6 0 -0.985266 0.733622 0.000000 5 6 0 0.279582 1.173346 0.000000 6 1 0 0.605049 2.202170 0.000000 7 1 0 -1.873509 1.347871 0.000000 8 1 0 -1.873509 -1.347871 0.000000 9 1 0 0.605048 -2.202170 0.000000 10 1 0 1.868074 0.000000 0.875890 11 1 0 1.868074 0.000000 -0.875890 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5427876 8.2927928 4.3191919 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,5,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.4984025 B2=1.3391033 B3=1.4672441 B4=1.4984025 B5=1.0790771 B6=1.0799428 B7=1.0799428 B8=1.0790771 B9=1.0946576 B10=1.0946576 A1=109.28794 A2=109.17001 A3=103.08411 A4=123.98737 A5=126.16485 A6=124.66514 A7=123.98737 A8=111.90321 A9=111.90321 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=120.41265 D8=-120.41265 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C5H6\ZDANOVSKAIA\27-May-2016 \0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\8. Cyclopentadiene (C 5H6)\\0,1\C,0.,0.,0.\C,0.,0.,1.4984025\C,1.2639401007,0.,1.9407293812\ C,2.1764780494,0.,0.7917821495\C,1.4595021545,0.,-0.3392101309\H,1.844 5073171,0.,-1.3472668816\H,3.2540555486,0.,0.8632187255\H,1.5774653983 ,0.,2.9741597558\H,-0.8947284511,0.,2.1016175417\H,-0.5141415934,-0.87 58900027,-0.4083508129\H,-0.5141415934,0.8758900027,-0.4083508129\\Ver sion=EM64L-G09RevD.01\State=1-A'\HF=-194.0786782\RMSD=2.047e-09\RMSF=5 .394e-05\Dipole=-0.1436444,0.,-0.1140879\Quadrupole=1.3859197,-2.50477 15,1.1188517,0.,0.5745478,0.\PG=CS [SG(C5H4),X(H2)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 5 minutes 6.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 10:05:34 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567492/Gau-29234.chk" ------------------------- 8. Cyclopentadiene (C5H6) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.,0.,1.4984025 C,0,1.2639401007,0.,1.9407293812 C,0,2.1764780494,0.,0.7917821495 C,0,1.4595021545,0.,-0.3392101309 H,0,1.8445073171,0.,-1.3472668816 H,0,3.2540555486,0.,0.8632187255 H,0,1.5774653983,0.,2.9741597558 H,0,-0.8947284511,0.,2.1016175417 H,0,-0.5141415934,-0.8758900027,-0.4083508129 H,0,-0.5141415934,0.8758900027,-0.4083508129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4984 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3391 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0799 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3391 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0799 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0791 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.0841 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.9032 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.9032 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 111.9032 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 111.9032 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.2888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2879 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.9874 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 126.7247 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.17 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 126.1649 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 124.6651 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.17 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 124.6652 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 126.1649 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 109.2879 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 123.9874 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 126.7247 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 120.4127 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -59.5873 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -120.4127 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 59.5873 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,4) -120.4126 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) 59.5874 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,4) 120.4126 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,6) -59.5874 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498403 3 6 0 1.263940 0.000000 1.940729 4 6 0 2.176478 0.000000 0.791782 5 6 0 1.459502 0.000000 -0.339210 6 1 0 1.844507 0.000000 -1.347267 7 1 0 3.254056 0.000000 0.863219 8 1 0 1.577465 0.000000 2.974160 9 1 0 -0.894728 0.000000 2.101618 10 1 0 -0.514142 -0.875890 -0.408351 11 1 0 -0.514142 0.875890 -0.408351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498403 0.000000 3 C 2.316026 1.339103 0.000000 4 C 2.316026 2.288311 1.467244 0.000000 5 C 1.498402 2.346693 2.288311 1.339103 0.000000 6 H 2.284149 3.391171 3.338859 2.164656 1.079077 7 H 3.366604 3.315469 2.263093 1.079943 2.160152 8 H 3.366604 2.160152 1.079943 2.263093 3.315469 9 H 2.284149 1.079077 2.164656 3.338859 3.391171 10 H 1.094658 2.160378 3.073587 3.073587 2.160378 11 H 1.094658 2.160378 3.073587 3.073587 2.160378 6 7 8 9 10 6 H 0.000000 7 H 2.621655 0.000000 8 H 4.329670 2.695742 0.000000 9 H 4.404341 4.329670 2.621655 0.000000 10 H 2.685511 4.072270 4.072270 2.685511 0.000000 11 H 2.685511 4.072270 4.072270 2.685511 1.751780 11 11 H 0.000000 Stoichiometry C5H6 Framework group CS[SG(C5H4),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211498 0.000000 0.000000 2 6 0 0.279582 -1.173346 0.000000 3 6 0 -0.985266 -0.733622 0.000000 4 6 0 -0.985266 0.733622 0.000000 5 6 0 0.279582 1.173346 0.000000 6 1 0 0.605049 2.202170 0.000000 7 1 0 -1.873509 1.347871 0.000000 8 1 0 -1.873509 -1.347871 0.000000 9 1 0 0.605048 -2.202170 0.000000 10 1 0 1.868074 0.000000 0.875890 11 1 0 1.868074 0.000000 -0.875890 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5427876 8.2927928 4.3191919 Standard basis: CC-pVTZ (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 234 basis functions, 362 primitive gaussians, 265 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 157.2693446772 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 234 RedAO= T EigKep= 2.14D-04 NBF= 154 80 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 154 80 Initial guess from the checkpoint file: "/scratch/webmo-5066/567492/Gau-29234.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (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. SCF Done: E(RM062X) = -194.078678171 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 234 NOA= 18 NOB= 18 NVA= 216 NVB= 216 **** Warning!!: The largest alpha MO coefficient is 0.18786507D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.18D-14 3.03D-09 XBig12= 4.19D+01 3.96D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.18D-14 3.03D-09 XBig12= 4.78D+00 6.13D-01. 33 vectors produced by pass 2 Test12= 1.18D-14 3.03D-09 XBig12= 6.46D-02 6.27D-02. 33 vectors produced by pass 3 Test12= 1.18D-14 3.03D-09 XBig12= 4.97D-04 5.55D-03. 33 vectors produced by pass 4 Test12= 1.18D-14 3.03D-09 XBig12= 2.80D-06 2.50D-04. 33 vectors produced by pass 5 Test12= 1.18D-14 3.03D-09 XBig12= 7.95D-09 1.70D-05. 22 vectors produced by pass 6 Test12= 1.18D-14 3.03D-09 XBig12= 2.65D-11 9.12D-07. 3 vectors produced by pass 7 Test12= 1.18D-14 3.03D-09 XBig12= 1.03D-13 6.91D-08. 2 vectors produced by pass 8 Test12= 1.18D-14 3.03D-09 XBig12= 5.97D-16 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 225 with 33 vectors. Isotropic polarizability for W= 0.000000 52.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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") Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (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 -- -10.54076 -10.53407 -10.53383 -10.53294 -10.53271 Alpha occ. eigenvalues -- -0.96228 -0.79950 -0.79574 -0.62908 -0.60661 Alpha occ. eigenvalues -- -0.58946 -0.50681 -0.46098 -0.43555 -0.41781 Alpha occ. eigenvalues -- -0.41722 -0.36169 -0.27638 Alpha virt. eigenvalues -- 0.01688 0.08136 0.10974 0.11288 0.11344 Alpha virt. eigenvalues -- 0.13479 0.13704 0.13803 0.21191 0.22008 Alpha virt. eigenvalues -- 0.25235 0.26517 0.30746 0.33591 0.33739 Alpha virt. eigenvalues -- 0.36672 0.38396 0.40631 0.42194 0.43488 Alpha virt. eigenvalues -- 0.44228 0.44843 0.45376 0.47247 0.47646 Alpha virt. eigenvalues -- 0.48671 0.49791 0.51514 0.51557 0.53550 Alpha virt. eigenvalues -- 0.55234 0.55317 0.61797 0.63920 0.64711 Alpha virt. eigenvalues -- 0.64781 0.71845 0.74065 0.76200 0.77336 Alpha virt. eigenvalues -- 0.78661 0.80986 0.85726 0.92486 0.95180 Alpha virt. eigenvalues -- 0.97804 1.01245 1.02175 1.03481 1.04240 Alpha virt. eigenvalues -- 1.05808 1.06041 1.09879 1.14855 1.16502 Alpha virt. eigenvalues -- 1.16705 1.18328 1.21020 1.21842 1.24179 Alpha virt. eigenvalues -- 1.24458 1.28799 1.30018 1.30507 1.31301 Alpha virt. eigenvalues -- 1.33430 1.35407 1.37165 1.38354 1.39607 Alpha virt. eigenvalues -- 1.46727 1.47511 1.47779 1.47984 1.53088 Alpha virt. eigenvalues -- 1.56416 1.61529 1.62306 1.78337 1.82601 Alpha virt. eigenvalues -- 1.94629 1.98818 2.03300 2.07189 2.16342 Alpha virt. eigenvalues -- 2.24841 2.28854 2.31966 2.32714 2.36170 Alpha virt. eigenvalues -- 2.40833 2.41054 2.44052 2.48472 2.48532 Alpha virt. eigenvalues -- 2.52750 2.61075 2.61642 2.62147 2.63331 Alpha virt. eigenvalues -- 2.64611 2.66575 2.70666 2.72381 2.76008 Alpha virt. eigenvalues -- 2.80124 2.82355 2.84297 2.86702 2.87105 Alpha virt. eigenvalues -- 2.89049 2.91107 2.91795 2.92917 2.93701 Alpha virt. eigenvalues -- 2.97613 3.01046 3.02686 3.02964 3.04997 Alpha virt. eigenvalues -- 3.06064 3.07165 3.11519 3.14895 3.15098 Alpha virt. eigenvalues -- 3.16731 3.17820 3.20662 3.20994 3.23219 Alpha virt. eigenvalues -- 3.25191 3.25738 3.26819 3.32143 3.36782 Alpha virt. eigenvalues -- 3.36955 3.39198 3.39688 3.41433 3.44595 Alpha virt. eigenvalues -- 3.44702 3.54585 3.54887 3.55487 3.55837 Alpha virt. eigenvalues -- 3.64042 3.65260 3.66002 3.71964 3.72470 Alpha virt. eigenvalues -- 3.75032 3.78435 3.80447 3.81885 3.83287 Alpha virt. eigenvalues -- 3.84737 3.86896 3.88412 3.91315 3.94907 Alpha virt. eigenvalues -- 3.95437 3.95463 4.03323 4.06493 4.10033 Alpha virt. eigenvalues -- 4.11505 4.12467 4.15441 4.16112 4.17771 Alpha virt. eigenvalues -- 4.19117 4.19640 4.26645 4.29492 4.32220 Alpha virt. eigenvalues -- 4.35009 4.35424 4.38390 4.42245 4.45311 Alpha virt. eigenvalues -- 4.49715 4.54572 4.58854 4.60908 4.63712 Alpha virt. eigenvalues -- 4.63888 4.64615 4.76580 4.81497 4.82984 Alpha virt. eigenvalues -- 4.87115 4.95210 4.98039 5.00985 5.07814 Alpha virt. eigenvalues -- 5.08697 5.10625 5.16341 5.23763 5.34246 Alpha virt. eigenvalues -- 5.37821 5.37832 5.43553 5.48661 5.55348 Alpha virt. eigenvalues -- 5.73762 5.73926 5.82368 5.92138 6.27230 Alpha virt. eigenvalues -- 6.33807 9.79457 11.35439 12.86097 13.58592 Alpha virt. eigenvalues -- 13.87412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913156 0.368582 -0.088543 -0.088543 0.368582 -0.036988 2 C 0.368582 5.078362 0.606957 -0.101402 -0.111258 0.005207 3 C -0.088543 0.606957 4.960604 0.416675 -0.101402 0.006552 4 C -0.088543 -0.101402 0.416675 4.960604 0.606957 -0.045219 5 C 0.368582 -0.111258 -0.101402 0.606957 5.078362 0.408171 6 H -0.036988 0.005207 0.006552 -0.045219 0.408171 0.536723 7 H 0.007237 0.006237 -0.037882 0.406547 -0.045967 -0.004233 8 H 0.007237 -0.045967 0.406547 -0.037882 0.006237 -0.000237 9 H -0.036988 0.408171 -0.045219 0.006552 0.005207 -0.000129 10 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 11 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 7 8 9 10 11 1 C 0.007237 0.007237 -0.036988 0.400829 0.400829 2 C 0.006237 -0.045967 0.408171 -0.033305 -0.033305 3 C -0.037882 0.406547 -0.045219 0.002410 0.002410 4 C 0.406547 -0.037882 0.006552 0.002410 0.002410 5 C -0.045967 0.006237 0.005207 -0.033305 -0.033305 6 H -0.004233 -0.000237 -0.000129 -0.000838 -0.000838 7 H 0.548997 -0.000951 -0.000237 -0.000352 -0.000352 8 H -0.000951 0.548997 -0.004233 -0.000352 -0.000352 9 H -0.000237 -0.004233 0.536723 -0.000838 -0.000838 10 H -0.000352 -0.000352 -0.000838 0.565947 -0.034902 11 H -0.000352 -0.000352 -0.000838 -0.034902 0.565947 Mulliken charges: 1 1 C -0.215388 2 C -0.148279 3 C -0.129110 4 C -0.129110 5 C -0.148279 6 H 0.131829 7 H 0.120956 8 H 0.120956 9 H 0.131829 10 H 0.132297 11 H 0.132297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049207 2 C -0.016450 3 C -0.008154 4 C -0.008154 5 C -0.016450 APT charges: 1 1 C -0.031678 2 C -0.083200 3 C -0.038834 4 C -0.038834 5 C -0.083200 6 H 0.050167 7 H 0.048653 8 H 0.048653 9 H 0.050167 10 H 0.039054 11 H 0.039054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046430 2 C -0.033033 3 C 0.009818 4 C 0.009818 5 C -0.033033 Electronic spatial extent (au): = 330.2932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4663 Y= 0.0000 Z= 0.0000 Tot= 0.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1742 YY= -28.7610 ZZ= -33.0211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4779 YY= 0.8911 ZZ= -3.3690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1453 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.3196 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.8196 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6828 YYYY= -193.9365 ZZZZ= -44.6890 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.3867 XXZZ= -41.0283 YYZZ= -48.3201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.572693446772D+02 E-N=-7.640842762983D+02 KE= 1.928933902758D+02 Symmetry A' KE= 1.866989872511D+02 Symmetry A" KE= 6.194403024713D+00 Exact polarizability: 63.963 0.000 58.362 0.000 0.000 33.971 Approx polarizability: 83.582 0.000 70.460 0.000 0.000 45.466 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.5921 0.0005 0.0007 0.0011 5.6168 24.2260 Low frequencies --- 347.4352 531.3641 692.5247 Diagonal vibrational polarizability: 0.7568053 0.7416403 6.7009709 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 347.4204 531.3634 692.5234 Red. masses -- 1.4969 2.4156 1.2062 Frc consts -- 0.1065 0.4019 0.3408 IR Inten -- 7.3561 0.0000 69.3218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.11 2 6 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 -0.02 3 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.05 4 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.05 5 6 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.02 6 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.55 7 1 0.00 0.00 0.17 0.00 0.00 0.59 0.00 0.00 -0.35 8 1 0.00 0.00 0.17 0.00 0.00 -0.59 0.00 0.00 -0.35 9 1 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.55 10 1 -0.48 0.00 0.43 0.00 0.30 0.00 0.24 0.00 -0.09 11 1 0.48 0.00 0.43 0.00 -0.30 0.00 -0.24 0.00 -0.09 4 5 6 A" A' A' Frequencies -- 738.8151 815.7516 815.8395 Red. masses -- 1.2611 5.0030 5.3602 Frc consts -- 0.4056 1.9615 2.1020 IR Inten -- 0.0000 0.0096 6.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.18 0.00 2 6 0.00 0.00 0.05 -0.04 0.30 0.00 0.16 -0.15 0.00 3 6 0.00 0.00 0.09 -0.15 0.04 0.00 0.28 0.24 0.00 4 6 0.00 0.00 -0.09 -0.15 -0.04 0.00 -0.28 0.24 0.00 5 6 0.00 0.00 -0.05 -0.04 -0.30 0.00 -0.16 -0.15 0.00 6 1 0.00 0.00 0.66 -0.27 -0.23 0.00 0.25 -0.28 0.00 7 1 0.00 0.00 0.18 0.08 0.30 0.00 -0.36 0.12 0.00 8 1 0.00 0.00 -0.18 0.08 -0.30 0.00 0.36 0.12 0.00 9 1 0.00 0.00 -0.66 -0.27 0.23 0.00 -0.25 -0.28 0.00 10 1 0.00 0.17 0.00 0.31 0.00 0.03 0.00 0.14 0.00 11 1 0.00 -0.17 0.00 0.31 0.00 -0.03 0.00 0.14 0.00 7 8 9 A" A' A' Frequencies -- 926.5671 941.1886 985.7116 Red. masses -- 1.8377 1.9892 1.5437 Frc consts -- 0.9296 1.0382 0.8837 IR Inten -- 37.0611 11.5938 12.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.19 0.00 0.00 0.00 -0.13 0.00 2 6 0.00 0.00 -0.12 -0.07 -0.13 0.00 0.03 0.11 0.00 3 6 0.00 0.00 -0.02 0.01 0.06 0.00 0.04 0.00 0.00 4 6 0.00 0.00 -0.02 0.01 -0.06 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 -0.12 -0.07 0.13 0.00 -0.03 0.11 0.00 6 1 0.00 0.00 0.21 -0.49 0.28 0.00 -0.17 0.16 0.00 7 1 0.00 0.00 0.44 -0.14 -0.28 0.00 -0.16 -0.17 0.00 8 1 0.00 0.00 0.44 -0.14 0.28 0.00 0.16 -0.17 0.00 9 1 0.00 0.00 0.21 -0.49 -0.28 0.00 0.17 0.16 0.00 10 1 0.45 0.00 -0.15 0.19 0.00 0.00 0.00 -0.60 0.00 11 1 -0.45 0.00 -0.15 0.19 0.00 0.00 0.00 -0.60 0.00 10 11 12 A" A" A' Frequencies -- 992.5280 992.7021 1022.6437 Red. masses -- 1.3193 1.3065 2.4720 Frc consts -- 0.7657 0.7586 1.5232 IR Inten -- 0.0000 0.0001 0.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.01 0.12 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.08 0.06 0.21 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.08 0.06 -0.21 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.08 0.01 -0.12 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 0.48 0.00 -0.13 0.00 7 1 0.00 0.00 0.63 0.00 0.00 -0.50 -0.19 -0.61 0.00 8 1 0.00 0.00 -0.63 0.00 0.00 -0.50 -0.19 0.61 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.48 0.00 0.13 0.00 10 1 0.00 -0.10 0.00 0.02 0.00 -0.01 -0.11 0.00 0.01 11 1 0.00 0.10 0.00 -0.02 0.00 -0.01 -0.11 0.00 -0.01 13 14 15 A' A' A" Frequencies -- 1113.2825 1133.3690 1137.0390 Red. masses -- 1.1217 1.2982 1.1472 Frc consts -- 0.8191 0.9825 0.8739 IR Inten -- 2.1089 0.1097 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.08 3 6 0.01 -0.02 0.00 -0.08 -0.05 0.00 0.00 0.00 -0.02 4 6 -0.01 -0.02 0.00 -0.08 0.05 0.00 0.00 0.00 0.02 5 6 0.04 0.05 0.00 0.01 0.03 0.00 0.00 0.00 -0.08 6 1 0.52 -0.10 0.00 0.49 -0.11 0.00 0.00 0.00 0.12 7 1 -0.25 -0.37 0.00 -0.35 -0.33 0.00 0.00 0.00 0.05 8 1 0.25 -0.37 0.00 -0.35 0.33 0.00 0.00 0.00 -0.05 9 1 -0.52 -0.10 0.00 0.49 0.11 0.00 0.00 0.00 -0.12 10 1 0.00 0.10 0.00 0.11 0.00 0.00 0.00 -0.69 0.00 11 1 0.00 0.10 0.00 0.11 0.00 0.00 0.00 0.69 0.00 16 17 18 A' A' A' Frequencies -- 1278.3613 1328.9434 1404.1614 Red. masses -- 1.5211 1.9357 1.4232 Frc consts -- 1.4646 2.0142 1.6533 IR Inten -- 1.6596 1.6177 23.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.16 0.00 0.03 0.00 0.00 2 6 0.03 -0.03 0.00 -0.10 -0.11 0.00 0.04 0.05 0.00 3 6 0.04 -0.03 0.00 0.00 0.08 0.00 0.02 -0.12 0.00 4 6 -0.04 -0.03 0.00 0.00 0.08 0.00 0.02 0.12 0.00 5 6 -0.03 -0.03 0.00 0.10 -0.11 0.00 0.04 -0.05 0.00 6 1 0.34 -0.15 0.00 -0.34 0.02 0.00 -0.28 0.05 0.00 7 1 0.13 0.23 0.00 -0.35 -0.43 0.00 -0.22 -0.22 0.00 8 1 -0.13 0.23 0.00 0.35 -0.43 0.00 -0.22 0.22 0.00 9 1 -0.34 -0.15 0.00 0.34 0.02 0.00 -0.28 -0.05 0.00 10 1 0.00 -0.52 0.00 0.00 -0.20 0.00 -0.44 0.00 0.33 11 1 0.00 -0.52 0.00 0.00 -0.20 0.00 -0.44 0.00 -0.33 19 20 21 A' A' A' Frequencies -- 1420.5119 1587.6525 1669.1718 Red. masses -- 1.4279 6.2732 5.5542 Frc consts -- 1.6976 9.3164 9.1174 IR Inten -- 2.2060 1.9824 0.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 2 6 -0.05 -0.05 0.00 0.36 -0.08 0.00 0.30 -0.05 0.00 3 6 0.00 0.09 0.00 -0.28 0.15 0.00 -0.31 0.12 0.00 4 6 0.00 -0.09 0.00 -0.28 -0.15 0.00 0.31 0.12 0.00 5 6 -0.05 0.05 0.00 0.36 0.08 0.00 -0.30 -0.05 0.00 6 1 0.28 -0.05 0.00 -0.25 0.32 0.00 0.13 -0.25 0.00 7 1 0.19 0.18 0.00 -0.10 0.20 0.00 0.00 -0.43 0.00 8 1 0.19 -0.18 0.00 -0.10 -0.20 0.00 0.00 -0.43 0.00 9 1 0.28 0.05 0.00 -0.25 -0.32 0.00 -0.13 -0.25 0.00 10 1 -0.43 0.00 0.39 -0.19 0.00 0.10 0.00 -0.17 0.00 11 1 -0.43 0.00 -0.39 -0.19 0.00 -0.10 0.00 -0.17 0.00 22 23 24 A' A" A' Frequencies -- 3054.1813 3084.9953 3222.2155 Red. masses -- 1.0608 1.0990 1.0856 Frc consts -- 5.8299 6.1628 6.6411 IR Inten -- 4.0003 3.2866 0.5678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 6 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.43 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.45 -0.31 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.45 -0.31 0.00 9 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.43 0.00 10 1 0.41 0.00 0.57 -0.43 0.00 -0.55 0.00 0.00 0.00 11 1 0.41 0.00 -0.57 0.43 0.00 -0.55 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 3228.9640 3244.9101 3253.8215 Red. masses -- 1.0889 1.1027 1.1079 Frc consts -- 6.6889 6.8409 6.9109 IR Inten -- 4.3626 13.7635 3.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 3 6 -0.03 -0.02 0.00 0.04 0.02 0.00 0.04 0.03 0.00 4 6 -0.03 0.02 0.00 -0.04 0.02 0.00 0.04 -0.03 0.00 5 6 -0.01 -0.05 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 6 1 0.17 0.53 0.00 -0.17 -0.52 0.00 0.13 0.41 0.00 7 1 0.35 -0.25 0.00 0.37 -0.25 0.00 -0.46 0.32 0.00 8 1 0.35 0.25 0.00 -0.37 -0.25 0.00 -0.46 -0.32 0.00 9 1 0.17 -0.53 0.00 0.17 -0.52 0.00 0.13 -0.41 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 211.25905 217.62767 417.84233 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40999 0.39799 0.20729 Rotational constants (GHZ): 8.54279 8.29279 4.31919 Zero-point vibrational energy 245022.9 (Joules/Mol) 58.56189 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 499.86 764.51 996.39 1062.99 1173.68 (Kelvin) 1173.81 1333.12 1354.16 1418.22 1428.02 1428.28 1471.35 1601.76 1630.66 1635.94 1839.27 1912.05 2020.27 2043.80 2284.28 2401.56 4394.28 4438.61 4636.04 4645.75 4668.70 4681.52 Zero-point correction= 0.093324 (Hartree/Particle) Thermal correction to Energy= 0.097437 Thermal correction to Enthalpy= 0.098381 Thermal correction to Gibbs Free Energy= 0.066753 Sum of electronic and zero-point Energies= -193.985354 Sum of electronic and thermal Energies= -193.981241 Sum of electronic and thermal Enthalpies= -193.980297 Sum of electronic and thermal Free Energies= -194.011926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.143 15.365 66.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 24.467 Vibrational 59.365 9.404 3.620 Vibration 1 0.725 1.581 1.178 Vibration 2 0.886 1.181 0.584 Q Log10(Q) Ln(Q) Total Bot 0.197708D-30 -30.703976 -70.698517 Total V=0 0.166776D+13 12.222133 28.142502 Vib (Bot) 0.188874D-42 -42.723827 -98.375248 Vib (Bot) 1 0.531943D+00 -0.274135 -0.631220 Vib (Bot) 2 0.300596D+00 -0.522017 -1.201988 Vib (V=0) 0.159324D+01 0.202281 0.465770 Vib (V=0) 1 0.123004D+01 0.089920 0.207049 Vib (V=0) 2 0.108340D+01 0.034790 0.080106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210977D+08 7.324234 16.864673 Rotational 0.496155D+05 4.695617 10.812059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097424 0.000000000 -0.000077368 2 6 -0.000003485 0.000000000 0.000080979 3 6 -0.000144404 0.000000000 0.000083976 4 6 0.000048981 0.000000000 -0.000159795 5 6 0.000078161 0.000000000 -0.000021645 6 1 -0.000001669 0.000000000 -0.000011417 7 1 -0.000002879 0.000000000 0.000045555 8 1 0.000043714 0.000000000 -0.000013109 9 1 -0.000011497 0.000000000 0.000000959 10 1 0.000045251 -0.000015382 0.000035932 11 1 0.000045251 0.000015382 0.000035932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159795 RMS 0.000053949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123163 RMS 0.000029718 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00652 0.00966 0.01475 0.01600 0.02376 Eigenvalues --- 0.04095 0.04794 0.05708 0.06438 0.07921 Eigenvalues --- 0.09441 0.09680 0.10684 0.10848 0.19733 Eigenvalues --- 0.21439 0.26159 0.30014 0.33170 0.34029 Eigenvalues --- 0.34492 0.36820 0.36923 0.37185 0.37208 Eigenvalues --- 0.51671 0.58512 Angle between quadratic step and forces= 40.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024085 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83157 0.00006 0.00000 0.00026 0.00026 2.83183 R2 2.83157 0.00006 0.00000 0.00026 0.00026 2.83183 R3 2.06860 -0.00002 0.00000 -0.00009 -0.00009 2.06851 R4 2.06860 -0.00002 0.00000 -0.00009 -0.00009 2.06851 R5 2.53054 -0.00003 0.00000 -0.00010 -0.00010 2.53044 R6 2.03916 0.00001 0.00000 0.00002 0.00002 2.03918 R7 2.77269 0.00012 0.00000 0.00040 0.00040 2.77309 R8 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 R9 2.53054 -0.00003 0.00000 -0.00010 -0.00010 2.53044 R10 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 R11 2.03916 0.00001 0.00000 0.00002 0.00002 2.03918 A1 1.79916 0.00005 0.00000 0.00009 0.00009 1.79925 A2 1.95308 -0.00002 0.00000 -0.00023 -0.00023 1.95285 A3 1.95308 -0.00002 0.00000 -0.00023 -0.00023 1.95285 A4 1.95308 -0.00002 0.00000 -0.00023 -0.00023 1.95285 A5 1.95308 -0.00002 0.00000 -0.00023 -0.00023 1.95285 A6 1.85509 0.00004 0.00000 0.00077 0.00077 1.85586 A7 1.90743 -0.00004 0.00000 -0.00009 -0.00009 1.90734 A8 2.16399 0.00001 0.00000 -0.00008 -0.00008 2.16390 A9 2.21176 0.00003 0.00000 0.00018 0.00018 2.21194 A10 1.90538 0.00002 0.00000 0.00005 0.00005 1.90542 A11 2.20199 0.00004 0.00000 0.00051 0.00051 2.20250 A12 2.17582 -0.00005 0.00000 -0.00056 -0.00056 2.17526 A13 1.90538 0.00002 0.00000 0.00005 0.00005 1.90542 A14 2.17582 -0.00005 0.00000 -0.00056 -0.00056 2.17526 A15 2.20199 0.00004 0.00000 0.00051 0.00051 2.20250 A16 1.90743 -0.00004 0.00000 -0.00009 -0.00009 1.90734 A17 2.16399 0.00001 0.00000 -0.00008 -0.00008 2.16390 A18 2.21176 0.00003 0.00000 0.00018 0.00018 2.21194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10160 -0.00001 0.00000 -0.00034 -0.00034 2.10126 D4 -1.04000 -0.00001 0.00000 -0.00034 -0.00034 -1.04033 D5 -2.10160 0.00001 0.00000 0.00034 0.00034 -2.10126 D6 1.04000 0.00001 0.00000 0.00034 0.00034 1.04033 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.10160 0.00001 0.00000 0.00034 0.00034 -2.10126 D10 1.04000 0.00001 0.00000 0.00034 0.00034 1.04033 D11 2.10160 -0.00001 0.00000 -0.00034 -0.00034 2.10126 D12 -1.04000 -0.00001 0.00000 -0.00034 -0.00034 -1.04033 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.501004D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4984 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3391 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0791 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.0841 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.9032 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.9032 -DE/DX = 0.0 ! ! A4 A(5,1,10) 111.9032 -DE/DX = 0.0 ! ! A5 A(5,1,11) 111.9032 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.2888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2879 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.9874 -DE/DX = 0.0 ! ! A9 A(3,2,9) 126.7247 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.17 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.1649 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.6651 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 109.17 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.6652 -DE/DX = -0.0001 ! ! A15 A(5,4,7) 126.1649 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.2879 -DE/DX = 0.0 ! ! A17 A(1,5,6) 123.9874 -DE/DX = 0.0 ! ! A18 A(4,5,6) 126.7247 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 120.4127 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.5873 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.4127 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 59.5873 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -120.4126 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 59.5874 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 120.4126 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -59.5874 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\CC-pVTZ\C5H6\ZDANOVSKAIA\27-May-2016 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Fre q\\8. 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IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 28 minutes 42.5 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 10:12:45 2016.