Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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 17-Oct-2016 ****************************************** %chk=H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15169 -0.67416 0. H -0.61852 -1.60186 0. H -2.22169 -0.67416 0. C -0.47641 0.50082 0. H -1.00957 1.42852 0. H 0.59359 0.50082 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151685 -0.674157 0.000000 2 1 0 -0.618522 -1.601862 0.000000 3 1 0 -2.221685 -0.674157 0.000000 4 6 0 -0.476411 0.500820 0.000000 5 1 0 -1.009575 1.428525 0.000000 6 1 0 0.593589 0.500820 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648703 29.8053189 24.7569807 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.280478417972 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.280478417972 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.280478417972 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.280478417972 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.747091113527 2.298410030836 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.747091113527 2.298410030836 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.753108234015 2.288011878936 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.753108234015 2.288011878936 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 -1.280478417972 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 -1.280478417972 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 -1.280478417972 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 -1.280478417972 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.747091113527 -2.298410030836 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.747091113527 -2.298410030836 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 1.753108234015 -2.288011878936 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 1.753108234015 -2.288011878936 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3121055913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 8.05D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5855957941 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18260 -10.18185 -0.75233 -0.58040 -0.47171 Alpha occ. eigenvalues -- -0.40732 -0.36308 -0.26210 Alpha virt. eigenvalues -- 0.01419 0.12209 0.14995 0.16464 0.24437 Alpha virt. eigenvalues -- 0.32035 0.48363 0.55262 0.57194 0.63621 Alpha virt. eigenvalues -- 0.64986 0.68608 0.86630 0.88289 0.93598 Alpha virt. eigenvalues -- 0.94873 1.09730 1.24845 1.45757 1.54942 Alpha virt. eigenvalues -- 1.81942 1.91606 1.99696 2.07898 2.31767 Alpha virt. eigenvalues -- 2.36343 2.66003 2.68210 4.09364 4.25716 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18260 -10.18185 -0.75233 -0.58040 -0.47171 1 1 C 1S 0.70180 0.70211 -0.15888 -0.12477 0.00002 2 2S 0.03445 0.03516 0.30790 0.25183 -0.00007 3 2PX 0.00000 0.00000 -0.00015 -0.00009 0.33050 4 2PY 0.00032 -0.00023 -0.09201 0.16867 0.00029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00609 -0.01242 0.23155 0.23197 0.00015 7 3PX 0.00000 0.00001 0.00018 -0.00003 0.11823 8 3PY -0.00066 0.00204 -0.00591 0.06654 -0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00677 -0.00651 0.00147 0.01436 -0.00011 11 4YY -0.00676 -0.00632 0.00723 -0.00992 0.00010 12 4ZZ -0.00700 -0.00682 -0.01662 -0.01151 0.00000 13 4XY 0.00000 0.00000 0.00004 0.00008 0.00641 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00032 -0.00020 0.08816 0.14682 0.15709 17 2S 0.00158 0.00160 0.01974 0.06532 0.10992 18 3 H 1S -0.00031 -0.00020 0.08835 0.14641 -0.15750 19 2S 0.00158 0.00161 0.01998 0.06510 -0.11018 20 4 C 1S 0.70180 -0.70211 -0.15888 0.12477 -0.00002 21 2S 0.03445 -0.03516 0.30790 -0.25183 0.00007 22 2PX 0.00000 0.00000 0.00015 -0.00009 0.33050 23 2PY -0.00032 -0.00023 0.09201 0.16867 0.00029 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00609 0.01242 0.23155 -0.23197 -0.00015 26 3PX 0.00000 0.00001 -0.00018 -0.00003 0.11823 27 3PY 0.00066 0.00204 0.00591 0.06654 -0.00002 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00677 0.00651 0.00147 -0.01436 0.00011 30 4YY -0.00676 0.00632 0.00723 0.00992 -0.00010 31 4ZZ -0.00700 0.00682 -0.01662 0.01151 0.00000 32 4XY 0.00000 0.00000 0.00004 -0.00008 -0.00641 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00032 0.00020 0.08816 -0.14682 -0.15709 36 2S 0.00158 -0.00160 0.01974 -0.06532 -0.10992 37 6 H 1S -0.00031 0.00020 0.08835 -0.14641 0.15750 38 2S 0.00158 -0.00161 0.01998 -0.06510 0.11018 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.40732 -0.36308 -0.26210 0.01419 0.12209 1 1 C 1S 0.01490 -0.00031 0.00000 0.00000 -0.08274 2 2S -0.03389 0.00072 0.00000 0.00000 0.12910 3 2PX 0.00309 0.31532 0.00000 0.00000 -0.00057 4 2PY 0.41662 -0.00449 0.00000 0.00000 0.17262 5 2PZ 0.00000 0.00000 0.39923 0.42046 0.00000 6 3S -0.01080 0.00048 0.00000 0.00000 1.39781 7 3PX 0.00062 0.10926 0.00000 0.00000 -0.00323 8 3PY 0.14797 -0.00192 0.00000 0.00000 0.57002 9 3PZ 0.00000 0.00000 0.28926 0.61839 0.00000 10 4XX 0.01892 -0.00034 0.00000 0.00000 -0.01493 11 4YY -0.00606 0.00016 0.00000 0.00000 0.00526 12 4ZZ 0.00024 0.00000 0.00000 0.00000 -0.00407 13 4XY 0.00035 0.02990 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01526 0.02469 0.00000 16 2 H 1S 0.12461 0.19593 0.00000 0.00000 -0.04162 17 2S 0.10955 0.19102 0.00000 0.00000 -0.97884 18 3 H 1S 0.11987 -0.19882 0.00000 0.00000 -0.04195 19 2S 0.10522 -0.19372 0.00000 0.00000 -0.98100 20 4 C 1S 0.01490 -0.00031 0.00000 0.00000 -0.08274 21 2S -0.03389 0.00072 0.00000 0.00000 0.12910 22 2PX -0.00309 -0.31532 0.00000 0.00000 0.00057 23 2PY -0.41662 0.00449 0.00000 0.00000 -0.17262 24 2PZ 0.00000 0.00000 0.39923 -0.42046 0.00000 25 3S -0.01080 0.00048 0.00000 0.00000 1.39781 26 3PX -0.00062 -0.10926 0.00000 0.00000 0.00323 27 3PY -0.14797 0.00192 0.00000 0.00000 -0.57002 28 3PZ 0.00000 0.00000 0.28926 -0.61839 0.00000 29 4XX 0.01892 -0.00034 0.00000 0.00000 -0.01493 30 4YY -0.00606 0.00016 0.00000 0.00000 0.00526 31 4ZZ 0.00024 0.00000 0.00000 0.00000 -0.00407 32 4XY 0.00035 0.02990 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01526 0.02469 0.00000 35 5 H 1S 0.12461 0.19593 0.00000 0.00000 -0.04162 36 2S 0.10955 0.19102 0.00000 0.00000 -0.97884 37 6 H 1S 0.11987 -0.19882 0.00000 0.00000 -0.04195 38 2S 0.10522 -0.19372 0.00000 0.00000 -0.98100 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14995 0.16464 0.24437 0.32035 0.48363 1 1 C 1S 0.00211 -0.11431 -0.00009 0.06997 0.01868 2 2S -0.00333 0.15881 -0.00011 -0.03898 0.12810 3 2PX -0.30245 -0.00561 0.32002 0.00017 0.00350 4 2PY -0.00155 0.11172 0.00183 0.21467 -0.56161 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02938 1.90113 0.00413 -2.63005 0.33739 7 3PX -0.76023 -0.01457 1.69663 0.00079 -0.00377 8 3PY -0.00371 0.06421 0.00347 2.63994 1.04015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00193 0.00009 -0.02736 -0.04577 11 4YY 0.00029 -0.00862 -0.00013 0.02204 0.07517 12 4ZZ 0.00011 -0.00978 0.00003 0.00981 -0.00230 13 4XY 0.02387 0.00036 0.01764 0.00001 0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.06587 -0.04976 0.01874 -0.08878 -0.10481 17 2S 1.07114 -1.00254 -1.54377 -0.52192 -0.09683 18 3 H 1S -0.06400 -0.05139 -0.01855 -0.09046 -0.10708 19 2S -1.03892 -1.03953 1.53848 -0.51335 -0.08965 20 4 C 1S -0.00211 0.11431 -0.00009 -0.06997 0.01868 21 2S 0.00333 -0.15881 -0.00011 0.03898 0.12810 22 2PX -0.30245 -0.00561 -0.32002 0.00017 -0.00350 23 2PY -0.00155 0.11172 -0.00183 0.21467 0.56161 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.02938 -1.90113 0.00413 2.63005 0.33739 26 3PX -0.76023 -0.01457 -1.69663 0.00079 0.00377 27 3PY -0.00371 0.06421 -0.00347 2.63994 -1.04015 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00001 0.00193 0.00009 0.02736 -0.04577 30 4YY -0.00029 0.00862 -0.00013 -0.02204 0.07517 31 4ZZ -0.00011 0.00978 0.00003 -0.00981 -0.00230 32 4XY -0.02387 -0.00036 0.01764 -0.00001 0.00007 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.06587 0.04976 0.01874 0.08878 -0.10481 36 2S -1.07114 1.00254 -1.54377 0.52192 -0.09683 37 6 H 1S 0.06400 0.05139 -0.01855 0.09046 -0.10708 38 2S 1.03892 1.03953 1.53848 0.51335 -0.08965 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.55262 0.57194 0.63621 0.64986 0.68608 1 1 C 1S 0.00000 -0.00044 0.00000 -0.03977 -0.08597 2 2S 0.00000 -0.00084 0.00000 -0.72121 0.03680 3 2PX 0.00000 -0.40053 0.00000 0.00095 0.00584 4 2PY 0.00000 -0.00516 0.00000 0.09822 -0.66498 5 2PZ 0.73518 0.00000 -0.78143 0.00000 0.00000 6 3S 0.00000 -0.00666 0.00000 1.31196 0.41507 7 3PX 0.00000 0.83409 0.00000 -0.00541 -0.01286 8 3PY 0.00000 0.01579 0.00000 0.20863 0.76374 9 3PZ -0.65031 0.00000 1.12896 0.00000 0.00000 10 4XX 0.00000 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-0.13471 0.00000 0.10602 38 2S 0.03792 0.19437 -0.10764 0.00000 0.03690 26 27 28 29 30 26 3PX 0.05183 27 3PY -0.00024 0.05273 28 3PZ 0.00000 0.00000 0.16735 29 4XX 0.00008 -0.00748 0.00000 0.00131 30 4YY -0.00005 0.00322 0.00000 -0.00032 0.00055 31 4ZZ 0.00001 0.00128 0.00000 -0.00019 0.00017 32 4XY -0.00805 0.00000 0.00000 -0.00001 0.00001 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00883 0.00000 0.00000 35 5 H 1S -0.08014 -0.05461 0.00000 0.00903 -0.00305 36 2S -0.06787 -0.04015 0.00000 0.00588 -0.00230 37 6 H 1S 0.08051 -0.05468 0.00000 0.00918 -0.00317 38 2S 0.06825 -0.04032 0.00000 0.00602 -0.00240 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00187 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00047 35 5 H 1S -0.00624 0.01385 0.00000 0.00000 0.21585 36 2S -0.00215 0.01292 0.00000 0.00000 0.15935 37 6 H 1S -0.00624 -0.01380 0.00000 0.00000 -0.03895 38 2S -0.00215 -0.01291 0.00000 0.00000 -0.06167 36 37 38 36 2S 0.13047 37 6 H 1S -0.06170 0.21589 38 2S -0.06587 0.15956 0.13076 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05305 2 2S -0.01401 0.32359 3 2PX 0.00000 0.00000 0.41733 4 2PY 0.00000 0.00000 0.00000 0.42101 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31878 6 3S -0.02907 0.21027 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08379 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08366 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13160 10 4XX -0.00175 0.00421 0.00000 0.00000 0.00000 11 4YY -0.00145 -0.00074 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01208 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00221 0.03438 0.07530 0.02605 0.00000 17 2S -0.00141 0.01849 0.04455 0.01447 0.00000 18 3 H 1S -0.00220 0.03430 0.07579 0.02564 0.00000 19 2S -0.00140 0.01840 0.04483 0.01427 0.00000 20 4 C 1S 0.00000 -0.00069 0.00000 -0.00347 0.00000 21 2S -0.00069 0.01290 0.00000 0.04705 0.00000 22 2PX 0.00000 0.00000 0.00220 0.00000 0.00000 23 2PY -0.00347 0.04705 0.00000 0.10141 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03590 25 3S -0.00045 0.00957 0.00000 0.03276 0.00000 26 3PX 0.00000 0.00000 0.00222 0.00000 0.00000 27 3PY -0.00246 0.02652 0.00000 0.01779 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05538 29 4XX 0.00000 -0.00069 0.00000 -0.00148 0.00000 30 4YY -0.00028 0.00323 0.00000 0.00124 0.00000 31 4ZZ 0.00000 -0.00040 0.00000 -0.00099 0.00000 32 4XY 0.00000 0.00000 0.00261 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00218 35 5 H 1S 0.00000 -0.00024 -0.00017 -0.00061 0.00000 36 2S 0.00020 -0.00320 -0.00250 -0.00675 0.00000 37 6 H 1S 0.00000 -0.00025 -0.00017 -0.00062 0.00000 38 2S 0.00020 -0.00323 -0.00254 -0.00677 0.00000 6 7 8 9 10 6 3S 0.21547 7 3PX 0.00000 0.05183 8 3PY 0.00000 0.00000 0.05273 9 3PZ 0.00000 0.00000 0.00000 0.16735 10 4XX 0.00452 0.00000 0.00000 0.00000 0.00131 11 4YY -0.00056 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00805 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04101 0.03575 0.01420 0.00000 0.00346 17 2S 0.02657 0.03397 0.01171 0.00000 0.00246 18 3 H 1S 0.04082 0.03604 0.01407 0.00000 0.00354 19 2S 0.02633 0.03428 0.01164 0.00000 0.00252 20 4 C 1S -0.00045 0.00000 -0.00246 0.00000 0.00000 21 2S 0.00957 0.00000 0.02652 0.00000 -0.00069 22 2PX 0.00000 0.00222 0.00000 0.00000 0.00000 23 2PY 0.03276 0.00000 0.01779 0.00000 -0.00148 24 2PZ 0.00000 0.00000 0.00000 0.05538 0.00000 25 3S -0.00023 0.00000 0.02223 0.00000 -0.00163 26 3PX 0.00000 0.00235 0.00000 0.00000 0.00000 27 3PY 0.02223 0.00000 0.00214 0.00000 -0.00163 28 3PZ 0.00000 0.00000 0.00000 0.09624 0.00000 29 4XX -0.00163 0.00000 -0.00163 0.00000 0.00002 30 4YY 0.00280 0.00000 0.00022 0.00000 0.00001 31 4ZZ -0.00062 0.00000 -0.00081 0.00000 0.00001 32 4XY 0.00000 0.00080 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00142 0.00000 35 5 H 1S -0.00232 -0.00053 -0.00286 0.00000 0.00000 36 2S -0.00631 -0.00301 -0.00884 0.00000 0.00019 37 6 H 1S -0.00233 -0.00055 -0.00290 0.00000 0.00000 38 2S -0.00634 -0.00308 -0.00894 0.00000 0.00020 11 12 13 14 15 11 4YY 0.00055 12 4ZZ 0.00006 0.00101 13 4XY 0.00000 0.00000 0.00187 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 16 2 H 1S -0.00065 -0.00078 0.00362 0.00000 0.00000 17 2S -0.00087 -0.00077 0.00077 0.00000 0.00000 18 3 H 1S -0.00067 -0.00078 0.00358 0.00000 0.00000 19 2S -0.00091 -0.00077 0.00077 0.00000 0.00000 20 4 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 21 2S 0.00323 -0.00040 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00261 0.00000 0.00000 23 2PY 0.00124 -0.00099 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00218 25 3S 0.00280 -0.00062 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00080 0.00000 0.00000 27 3PY 0.00022 -0.00081 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00142 29 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00053 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 35 5 H 1S 0.00004 0.00000 0.00011 0.00000 0.00000 36 2S 0.00004 0.00007 0.00044 0.00000 0.00000 37 6 H 1S 0.00004 0.00000 0.00011 0.00000 0.00000 38 2S 0.00003 0.00007 0.00044 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21585 17 2S 0.10490 0.13047 18 3 H 1S -0.00053 -0.00814 0.21589 19 2S -0.00814 -0.02453 0.10503 0.13076 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05305 21 2S -0.00024 -0.00320 -0.00025 -0.00323 -0.01401 22 2PX -0.00017 -0.00250 -0.00017 -0.00254 0.00000 23 2PY -0.00061 -0.00675 -0.00062 -0.00677 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00232 -0.00631 -0.00233 -0.00634 -0.02907 26 3PX -0.00053 -0.00301 -0.00055 -0.00308 0.00000 27 3PY -0.00286 -0.00884 -0.00290 -0.00894 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00019 0.00000 0.00020 -0.00175 30 4YY 0.00004 0.00004 0.00004 0.00003 -0.00145 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00044 0.00011 0.00044 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 0.00044 -0.00002 -0.00128 -0.00221 36 2S 0.00044 0.00442 -0.00129 -0.00632 -0.00141 37 6 H 1S -0.00002 -0.00129 0.00000 0.00044 -0.00220 38 2S -0.00128 -0.00632 0.00044 0.00447 -0.00140 21 22 23 24 25 21 2S 0.32359 22 2PX 0.00000 0.41733 23 2PY 0.00000 0.00000 0.42101 24 2PZ 0.00000 0.00000 0.00000 0.31878 25 3S 0.21027 0.00000 0.00000 0.00000 0.21547 26 3PX 0.00000 0.08379 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08366 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13160 0.00000 29 4XX 0.00421 0.00000 0.00000 0.00000 0.00452 30 4YY -0.00074 0.00000 0.00000 0.00000 -0.00056 31 4ZZ -0.01208 0.00000 0.00000 0.00000 -0.00805 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03438 0.07530 0.02605 0.00000 0.04101 36 2S 0.01849 0.04455 0.01447 0.00000 0.02657 37 6 H 1S 0.03430 0.07579 0.02564 0.00000 0.04082 38 2S 0.01840 0.04483 0.01427 0.00000 0.02633 26 27 28 29 30 26 3PX 0.05183 27 3PY 0.00000 0.05273 28 3PZ 0.00000 0.00000 0.16735 29 4XX 0.00000 0.00000 0.00000 0.00131 30 4YY 0.00000 0.00000 0.00000 -0.00011 0.00055 31 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00006 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03575 0.01420 0.00000 0.00346 -0.00065 36 2S 0.03397 0.01171 0.00000 0.00246 -0.00087 37 6 H 1S 0.03604 0.01407 0.00000 0.00354 -0.00067 38 2S 0.03428 0.01164 0.00000 0.00252 -0.00091 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00187 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00047 35 5 H 1S -0.00078 0.00362 0.00000 0.00000 0.21585 36 2S -0.00077 0.00077 0.00000 0.00000 0.10490 37 6 H 1S -0.00078 0.00358 0.00000 0.00000 -0.00053 38 2S -0.00077 0.00077 0.00000 0.00000 -0.00814 36 37 38 36 2S 0.13047 37 6 H 1S -0.00814 0.21589 38 2S -0.02453 0.10503 0.13076 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70737 3 2PX 0.74325 4 2PY 0.76469 5 2PZ 0.54382 6 3S 0.57444 7 3PX 0.27386 8 3PY 0.22849 9 3PZ 0.45197 10 4XX 0.01512 11 4YY 0.00196 12 4ZZ -0.02584 13 4XY 0.01461 14 4XZ 0.00000 15 4YZ 0.00420 16 2 H 1S 0.53479 17 2S 0.32020 18 3 H 1S 0.53489 19 2S 0.32044 20 4 C 1S 1.99171 21 2S 0.70737 22 2PX 0.74325 23 2PY 0.76469 24 2PZ 0.54382 25 3S 0.57444 26 3PX 0.27386 27 3PY 0.22849 28 3PZ 0.45197 29 4XX 0.01512 30 4YY 0.00196 31 4ZZ -0.02584 32 4XY 0.01461 33 4XZ 0.00000 34 4YZ 0.00420 35 5 H 1S 0.53479 36 2S 0.32020 37 6 H 1S 0.53489 38 2S 0.32044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925002 0.380078 0.380093 0.677356 -0.036254 -0.036607 2 H 0.380078 0.556111 -0.041334 -0.036254 0.005298 -0.008906 3 H 0.380093 -0.041334 0.556727 -0.036607 -0.008906 0.005363 4 C 0.677356 -0.036254 -0.036607 4.925002 0.380078 0.380093 5 H -0.036254 0.005298 -0.008906 0.380078 0.556111 -0.041334 6 H -0.036607 -0.008906 0.005363 0.380093 -0.041334 0.556727 Mulliken charges: 1 1 C -0.289669 2 H 0.145006 3 H 0.144663 4 C -0.289669 5 H 0.145006 6 H 0.144663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9393 YY= -12.1437 ZZ= -15.0318 XY= 0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0990 YY= 0.8946 ZZ= -1.9935 XY= 0.0122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.5956 YYYY= -66.9879 ZZZZ= -15.6424 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0497 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1969 XXZZ= -7.4574 YYZZ= -14.5070 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 3.331210559133D+01 E-N=-2.480316228160D+02 KE= 7.780360014022D+01 Symmetry AG KE= 3.947347522661D+01 Symmetry BG KE= 1.546339838425D-32 Symmetry AU KE= 2.069306082681D+00 Symmetry BU KE= 3.626081883093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.182599 15.873589 2 (BU)--O -10.181849 15.885506 3 (AG)--O -0.752333 1.509022 4 (BU)--O -0.580402 1.299474 5 (BU)--O -0.471712 0.945429 6 (AG)--O -0.407325 1.286299 7 (AG)--O -0.363084 1.067828 8 (AU)--O -0.262097 1.034653 9 (BG)--V 0.014189 1.237677 10 (AG)--V 0.122087 0.893256 11 (BU)--V 0.149953 0.884714 12 (BU)--V 0.164644 1.130845 13 (AG)--V 0.244365 0.938058 14 (BU)--V 0.320352 1.113256 15 (AG)--V 0.483627 1.449995 16 (AU)--V 0.552620 2.010016 17 (BU)--V 0.571937 1.551144 18 (BG)--V 0.636210 2.251794 19 (AG)--V 0.649858 1.536156 20 (BU)--V 0.686082 2.619778 21 (BU)--V 0.866302 2.528640 22 (AG)--V 0.882894 2.935474 23 (BU)--V 0.935980 2.726479 24 (AG)--V 0.948730 2.573863 25 (BU)--V 1.097301 2.280937 26 (AG)--V 1.248451 2.256740 27 (AU)--V 1.457566 2.636044 28 (BG)--V 1.549418 2.658027 29 (AU)--V 1.819422 2.964187 30 (AG)--V 1.916055 3.116152 31 (BU)--V 1.996957 3.453260 32 (AG)--V 2.078984 3.419452 33 (BU)--V 2.317669 3.620595 34 (BG)--V 2.363427 3.581891 35 (AG)--V 2.660034 4.078465 36 (BU)--V 2.682101 4.740250 37 (AG)--V 4.093644 10.080824 38 (BU)--V 4.257165 9.981442 Total kinetic energy from orbitals= 7.780360014022D+01 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 0.020397396 0.037027681 0.000000000 2 1 0.002239574 -0.012195802 0.000000000 3 1 -0.011824700 -0.004587001 0.000000000 4 6 -0.020397396 -0.037027681 0.000000000 5 1 -0.002239574 0.012195802 0.000000000 6 1 0.011824700 0.004587001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037027681 RMS 0.015281508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022940172 RMS 0.008883393 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-3.08416059D-03 EMin= 2.68137398D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01625372 RMS(Int)= 0.00029998 Iteration 2 RMS(Cart)= 0.00033857 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.05D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01169 0.00000 0.03114 0.03114 2.05315 R2 2.02201 0.01182 0.00000 0.03150 0.03150 2.05351 R3 2.56096 -0.02294 0.00000 -0.04230 -0.04230 2.51866 R4 2.02201 0.01169 0.00000 0.03114 0.03114 2.05315 R5 2.02201 0.01182 0.00000 0.03150 0.03150 2.05351 A1 2.09241 -0.00588 0.00000 -0.03605 -0.03605 2.05637 A2 2.09836 0.00248 0.00000 0.01522 0.01522 2.11358 A3 2.09241 0.00340 0.00000 0.02082 0.02082 2.11324 A4 2.09836 0.00248 0.00000 0.01522 0.01522 2.11358 A5 2.09241 0.00340 0.00000 0.02082 0.02082 2.11324 A6 2.09241 -0.00588 0.00000 -0.03605 -0.03605 2.05637 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022940 0.000450 NO RMS Force 0.008883 0.000300 NO Maximum Displacement 0.024628 0.001800 NO RMS Displacement 0.016309 0.001200 NO Predicted change in Energy=-1.556949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147050 -0.663913 0.000000 2 1 0 -0.621626 -1.614895 0.000000 3 1 0 -2.233519 -0.684770 0.000000 4 6 0 -0.481046 0.490576 0.000000 5 1 0 -1.006470 1.441558 0.000000 6 1 0 0.605423 0.511433 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086479 0.000000 3 H 1.086669 1.861002 0.000000 4 C 1.332818 2.110158 2.110118 0.000000 5 H 2.110158 3.080585 2.454978 1.086479 0.000000 6 H 2.110118 2.454978 3.080664 1.086669 1.861002 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666409 0.000000 2 1 0 0.930324 1.227599 0.000000 3 1 0 -0.930678 1.227380 0.000000 4 6 0 0.000000 -0.666409 0.000000 5 1 0 -0.930324 -1.227599 0.000000 6 1 0 0.930678 -1.227380 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 144.7898594 30.2034238 24.9903848 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3436920166 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 7.61D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000566 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5873331242 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0105 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 0.002188205 0.004087798 0.000000000 2 1 -0.001731498 -0.001431578 0.000000000 3 1 -0.000251899 -0.002233487 0.000000000 4 6 -0.002188205 -0.004087798 0.000000000 5 1 0.001731498 0.001431578 0.000000000 6 1 0.000251899 0.002233487 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087798 RMS 0.001873729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036266 RMS 0.001375921 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.56D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D-01 2.9459D-01 Trust test= 1.12D+00 RLast= 9.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37552 R2 0.00379 0.37667 R3 -0.00756 -0.00869 0.55659 R4 0.00322 0.00379 -0.00756 0.37552 R5 0.00379 0.00437 -0.00869 0.00379 0.37667 A1 0.00998 0.00997 -0.01934 0.00998 0.00997 A2 -0.00512 -0.00513 0.00996 -0.00512 -0.00513 A3 -0.00487 -0.00484 0.00938 -0.00487 -0.00484 A4 -0.00512 -0.00513 0.00996 -0.00512 -0.00513 A5 -0.00487 -0.00484 0.00938 -0.00487 -0.00484 A6 0.00998 0.00997 -0.01934 0.00998 0.00997 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15211 A2 0.00356 0.15842 A3 0.00433 -0.00198 0.15765 A4 0.00356 -0.00158 -0.00198 0.15842 A5 0.00433 -0.00198 -0.00235 -0.00198 0.15765 A6 -0.00789 0.00356 0.00433 0.00356 0.00433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15211 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12936 0.16000 Eigenvalues --- 0.16000 0.16006 0.37226 0.37230 0.37230 Eigenvalues --- 0.38971 0.56135 RFO step: Lambda=-1.62254921D-04 EMin= 2.68137398D-02 Quartic linear search produced a step of 0.14642. Iteration 1 RMS(Cart)= 0.01182495 RMS(Int)= 0.00007457 Iteration 2 RMS(Cart)= 0.00007513 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05315 0.00042 0.00456 -0.00170 0.00286 2.05600 R2 2.05351 0.00029 0.00461 -0.00211 0.00250 2.05601 R3 2.51866 -0.00047 -0.00619 0.00305 -0.00315 2.51551 R4 2.05315 0.00042 0.00456 -0.00170 0.00286 2.05600 R5 2.05351 0.00029 0.00461 -0.00211 0.00250 2.05601 A1 2.05637 -0.00304 -0.00528 -0.01824 -0.02352 2.03285 A2 2.11358 0.00150 0.00223 0.00924 0.01147 2.12505 A3 2.11324 0.00154 0.00305 0.00900 0.01205 2.12529 A4 2.11358 0.00150 0.00223 0.00924 0.01147 2.12505 A5 2.11324 0.00154 0.00305 0.00900 0.01205 2.12529 A6 2.05637 -0.00304 -0.00528 -0.01824 -0.02352 2.03285 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.022925 0.001800 NO RMS Displacement 0.011835 0.001200 NO Predicted change in Energy=-1.096869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146747 -0.663127 0.000000 2 1 0 -0.631733 -1.621502 0.000000 3 1 0 -2.234215 -0.696902 0.000000 4 6 0 -0.481350 0.489789 0.000000 5 1 0 -0.996363 1.448165 0.000000 6 1 0 0.606118 0.523564 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087990 0.000000 3 H 1.087993 1.850090 0.000000 4 C 1.331153 2.116641 2.116783 0.000000 5 H 2.116641 3.091247 2.476608 1.087990 0.000000 6 H 2.116783 2.476608 3.091445 1.087993 1.850090 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665577 0.000000 2 1 0 0.925113 1.238192 0.000000 3 1 0 -0.924977 1.238416 0.000000 4 6 0 0.000000 -0.665577 0.000000 5 1 0 -0.925113 -1.238192 0.000000 6 1 0 0.924977 -1.238416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5029377 30.0581167 24.9409612 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3260529905 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874556991 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0105 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 0.000105113 0.000119631 0.000000000 2 1 -0.000457068 0.000189515 0.000000000 3 1 0.000399847 -0.000283190 0.000000000 4 6 -0.000105113 -0.000119631 0.000000000 5 1 0.000457068 -0.000189515 0.000000000 6 1 -0.000399847 0.000283190 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457068 RMS 0.000238109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416940 RMS 0.000273780 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-04 DEPred=-1.10D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2362D-01 Trust test= 1.12D+00 RLast= 4.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38071 R2 0.00878 0.38148 R3 -0.01134 -0.01247 0.55730 R4 0.00841 0.00878 -0.01134 0.38071 R5 0.00878 0.00917 -0.01247 0.00878 0.38148 A1 0.00556 0.00540 -0.02068 0.00556 0.00540 A2 -0.00314 -0.00307 0.01080 -0.00314 -0.00307 A3 -0.00242 -0.00233 0.00988 -0.00242 -0.00233 A4 -0.00314 -0.00307 0.01080 -0.00314 -0.00307 A5 -0.00242 -0.00233 0.00988 -0.00242 -0.00233 A6 0.00556 0.00540 -0.02068 0.00556 0.00540 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14555 A2 0.00704 0.15658 A3 0.00740 -0.00363 0.15622 A4 0.00704 -0.00342 -0.00363 0.15658 A5 0.00740 -0.00363 -0.00378 -0.00363 0.15622 A6 -0.01445 0.00704 0.00740 0.00704 0.00740 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14555 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.11278 0.16000 Eigenvalues --- 0.16000 0.16005 0.37230 0.37230 0.37230 Eigenvalues --- 0.40437 0.56429 RFO step: Lambda=-2.38078627D-06 EMin= 2.68137398D-02 Quartic linear search produced a step of 0.13031. Iteration 1 RMS(Cart)= 0.00181402 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 -0.00038 0.00037 -0.00119 -0.00081 2.05519 R2 2.05601 -0.00039 0.00033 -0.00116 -0.00084 2.05517 R3 2.51551 -0.00005 -0.00041 -0.00013 -0.00054 2.51497 R4 2.05600 -0.00038 0.00037 -0.00119 -0.00081 2.05519 R5 2.05601 -0.00039 0.00033 -0.00116 -0.00084 2.05517 A1 2.03285 -0.00042 -0.00306 -0.00044 -0.00350 2.02935 A2 2.12505 0.00023 0.00149 0.00035 0.00185 2.12689 A3 2.12529 0.00019 0.00157 0.00009 0.00166 2.12694 A4 2.12505 0.00023 0.00149 0.00035 0.00185 2.12689 A5 2.12529 0.00019 0.00157 0.00009 0.00166 2.12694 A6 2.03285 -0.00042 -0.00306 -0.00044 -0.00350 2.02935 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.003433 0.001800 NO RMS Displacement 0.001814 0.001200 NO Predicted change in Energy=-2.852244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146643 -0.663020 0.000000 2 1 0 -0.633550 -1.621937 0.000000 3 1 0 -2.233610 -0.698643 0.000000 4 6 0 -0.481454 0.489683 0.000000 5 1 0 -0.994547 1.448600 0.000000 6 1 0 0.605513 0.525306 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.087550 1.847339 0.000000 4 C 1.330865 2.117091 2.117114 0.000000 5 H 2.117091 3.091685 2.479099 1.087560 0.000000 6 H 2.117114 2.479099 3.091710 1.087550 1.847339 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665433 0.000000 2 1 0 0.923689 1.239527 0.000000 3 1 0 -0.923651 1.239571 0.000000 4 6 0 0.000000 -0.665433 0.000000 5 1 0 -0.923689 -1.239527 0.000000 6 1 0 0.923651 -1.239571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9395251 30.0441016 24.9439234 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3331079333 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. 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(RB3LYP) = -78.5874586630 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0105 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 -0.000061527 -0.000130788 0.000000000 2 1 -0.000034389 0.000042727 0.000000000 3 1 0.000049010 -0.000004968 0.000000000 4 6 0.000061527 0.000130788 0.000000000 5 1 0.000034389 -0.000042727 0.000000000 6 1 -0.000049010 0.000004968 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130788 RMS 0.000054084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104020 RMS 0.000038163 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.96D-06 DEPred=-2.85D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-03 DXNew= 5.0454D-01 1.8944D-02 Trust test= 1.04D+00 RLast= 6.31D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37228 R2 0.00052 0.37340 R3 -0.00230 -0.00323 0.56216 R4 -0.00002 0.00052 -0.00230 0.37228 R5 0.00052 0.00110 -0.00323 0.00052 0.37340 A1 0.00258 0.00285 -0.01390 0.00258 0.00285 A2 -0.00121 -0.00136 0.00703 -0.00121 -0.00136 A3 -0.00137 -0.00148 0.00687 -0.00137 -0.00148 A4 -0.00121 -0.00136 0.00703 -0.00121 -0.00136 A5 -0.00137 -0.00148 0.00687 -0.00137 -0.00148 A6 0.00258 0.00285 -0.01390 0.00258 0.00285 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14511 A2 0.00750 0.15622 A3 0.00739 -0.00371 0.15633 A4 0.00750 -0.00378 -0.00371 0.15622 A5 0.00739 -0.00371 -0.00367 -0.00371 0.15633 A6 -0.01489 0.00750 0.00739 0.00750 0.00739 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14511 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.11373 0.15997 Eigenvalues --- 0.16000 0.16000 0.37189 0.37230 0.37230 Eigenvalues --- 0.37499 0.56365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.23682244D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04299 -0.04299 Iteration 1 RMS(Cart)= 0.00009274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00005 -0.00003 -0.00011 -0.00014 2.05505 R2 2.05517 -0.00005 -0.00004 -0.00009 -0.00013 2.05505 R3 2.51497 0.00010 -0.00002 0.00020 0.00018 2.51515 R4 2.05519 -0.00005 -0.00003 -0.00011 -0.00014 2.05505 R5 2.05517 -0.00005 -0.00004 -0.00009 -0.00013 2.05505 A1 2.02935 -0.00001 -0.00015 0.00009 -0.00007 2.02928 A2 2.12689 0.00001 0.00008 -0.00002 0.00006 2.12695 A3 2.12694 0.00000 0.00007 -0.00006 0.00001 2.12695 A4 2.12689 0.00001 0.00008 -0.00002 0.00006 2.12695 A5 2.12694 0.00000 0.00007 -0.00006 0.00001 2.12695 A6 2.02935 -0.00001 -0.00015 0.00009 -0.00007 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.438262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3309 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0876 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8619 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.865 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8619 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.865 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146643 -0.663020 0.000000 2 1 0 -0.633550 -1.621937 0.000000 3 1 0 -2.233610 -0.698643 0.000000 4 6 0 -0.481454 0.489683 0.000000 5 1 0 -0.994547 1.448600 0.000000 6 1 0 0.605513 0.525306 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.087550 1.847339 0.000000 4 C 1.330865 2.117091 2.117114 0.000000 5 H 2.117091 3.091685 2.479099 1.087560 0.000000 6 H 2.117114 2.479099 3.091710 1.087550 1.847339 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665433 0.000000 2 1 0 0.923689 1.239527 0.000000 3 1 0 -0.923651 1.239571 0.000000 4 6 0 0.000000 -0.665433 0.000000 5 1 0 -0.923689 -1.239527 0.000000 6 1 0 0.923651 -1.239571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9395251 30.0441016 24.9439234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35319 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12234 0.14022 0.15754 0.24405 Alpha virt. eigenvalues -- 0.33238 0.48032 0.54844 0.56861 0.63728 Alpha virt. eigenvalues -- 0.65523 0.69909 0.84742 0.87215 0.93165 Alpha virt. eigenvalues -- 0.94103 1.10578 1.21584 1.46276 1.54516 Alpha virt. eigenvalues -- 1.83293 1.89020 1.98781 2.08833 2.28541 Alpha virt. eigenvalues -- 2.38632 2.70138 2.70540 4.09688 4.24630 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 1 1 C 1S 0.70178 0.70213 -0.16041 -0.12309 0.00000 2 2S 0.03439 0.03519 0.31007 0.24747 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33105 4 2PY 0.00030 -0.00031 -0.10014 0.17205 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00603 -0.01243 0.23280 0.23094 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12106 8 3PY -0.00072 0.00202 -0.00434 0.06984 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00683 -0.00655 -0.00014 0.01349 0.00000 11 4YY -0.00669 -0.00628 0.00799 -0.00817 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00029 -0.00018 0.08434 0.14589 0.15527 17 2S 0.00156 0.00155 0.01784 0.06588 0.11200 18 3 H 1S -0.00029 -0.00018 0.08434 0.14589 -0.15526 19 2S 0.00156 0.00155 0.01784 0.06588 -0.11200 20 4 C 1S 0.70178 -0.70213 -0.16041 0.12309 0.00000 21 2S 0.03439 -0.03519 0.31007 -0.24747 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33105 23 2PY -0.00030 -0.00031 0.10014 0.17205 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00603 0.01243 0.23280 -0.23094 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12106 27 3PY 0.00072 0.00202 0.00434 0.06984 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00683 0.00655 -0.00014 -0.01349 0.00000 30 4YY -0.00669 0.00628 0.00799 0.00817 0.00000 31 4ZZ -0.00701 0.00682 -0.01673 0.01134 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00610 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00029 0.00018 0.08434 -0.14589 -0.15527 36 2S 0.00156 -0.00155 0.01784 -0.06588 -0.11200 37 6 H 1S -0.00029 0.00018 0.08434 -0.14589 0.15526 38 2S 0.00156 -0.00155 0.01784 -0.06588 0.11200 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.41640 -0.35319 -0.26664 0.01880 0.12234 1 1 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 2 2S -0.03266 -0.00001 0.00000 0.00000 0.12703 3 2PX -0.00002 0.30949 0.00000 0.00000 0.00001 4 2PY 0.41412 0.00003 0.00000 0.00000 0.18341 5 2PZ 0.00000 0.00000 0.40144 0.41898 0.00000 6 3S -0.00321 0.00000 0.00000 0.00000 1.38049 7 3PX 0.00000 0.11681 0.00000 0.00000 0.00003 8 3PY 0.14155 0.00001 0.00000 0.00000 0.59129 9 3PZ 0.00000 0.00000 0.28453 0.63217 0.00000 10 4XX 0.01905 0.00000 0.00000 0.00000 -0.01388 11 4YY -0.00544 0.00000 0.00000 0.00000 0.00443 12 4ZZ 0.00049 0.00000 0.00000 0.00000 -0.00350 13 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01612 0.02506 0.00000 16 2 H 1S 0.12483 0.19729 0.00000 0.00000 -0.04042 17 2S 0.10817 0.19697 0.00000 0.00000 -0.97687 18 3 H 1S 0.12487 -0.19727 0.00000 0.00000 -0.04041 19 2S 0.10820 -0.19695 0.00000 0.00000 -0.97685 20 4 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 21 2S -0.03266 -0.00001 0.00000 0.00000 0.12703 22 2PX 0.00002 -0.30949 0.00000 0.00000 -0.00001 23 2PY -0.41412 -0.00003 0.00000 0.00000 -0.18341 24 2PZ 0.00000 0.00000 0.40144 -0.41898 0.00000 25 3S -0.00321 0.00000 0.00000 0.00000 1.38049 26 3PX 0.00000 -0.11681 0.00000 0.00000 -0.00003 27 3PY -0.14155 -0.00001 0.00000 0.00000 -0.59129 28 3PZ 0.00000 0.00000 0.28453 -0.63217 0.00000 29 4XX 0.01905 0.00000 0.00000 0.00000 -0.01388 30 4YY -0.00544 0.00000 0.00000 0.00000 0.00443 31 4ZZ 0.00049 0.00000 0.00000 0.00000 -0.00350 32 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01612 0.02506 0.00000 35 5 H 1S 0.12483 0.19729 0.00000 0.00000 -0.04042 36 2S 0.10817 0.19697 0.00000 0.00000 -0.97687 37 6 H 1S 0.12487 -0.19727 0.00000 0.00000 -0.04041 38 2S 0.10820 -0.19695 0.00000 0.00000 -0.97685 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14022 0.15754 0.24405 0.33238 0.48032 1 1 C 1S 0.00001 -0.11429 0.00000 -0.07130 0.02034 2 2S -0.00001 0.16084 0.00000 0.03337 0.19054 3 2PX 0.30465 0.00002 0.32869 0.00000 -0.00003 4 2PY 0.00000 0.11637 -0.00002 -0.19872 -0.56087 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 1.82779 -0.00006 2.96892 0.28721 7 3PX 0.70955 0.00003 1.65599 0.00001 0.00002 8 3PY -0.00002 0.10437 -0.00004 -2.84549 1.06284 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00184 0.00000 0.02592 -0.03729 11 4YY 0.00000 -0.00907 0.00000 -0.01967 0.07687 12 4ZZ 0.00000 -0.00958 0.00000 -0.01015 -0.00377 13 4XY -0.02637 0.00000 0.01895 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07702 -0.05244 0.01834 0.08378 -0.06823 17 2S -0.99902 -0.99710 -1.48187 0.55114 -0.12590 18 3 H 1S 0.07703 -0.05244 -0.01834 0.08377 -0.06821 19 2S 0.99908 -0.99704 1.48195 0.55123 -0.12598 20 4 C 1S -0.00001 0.11429 0.00000 0.07130 0.02034 21 2S 0.00001 -0.16084 0.00000 -0.03337 0.19054 22 2PX 0.30465 0.00002 -0.32869 0.00000 0.00003 23 2PY 0.00000 0.11637 0.00002 -0.19872 0.56087 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00006 -1.82779 -0.00006 -2.96892 0.28721 26 3PX 0.70955 0.00003 -1.65599 0.00001 -0.00002 27 3PY -0.00002 0.10437 0.00004 -2.84549 -1.06284 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00184 0.00000 -0.02592 -0.03729 30 4YY 0.00000 0.00907 0.00000 0.01967 0.07687 31 4ZZ 0.00000 0.00958 0.00000 0.01015 -0.00377 32 4XY 0.02637 0.00000 0.01895 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.07702 0.05244 0.01834 -0.08378 -0.06823 36 2S 0.99902 0.99710 -1.48187 -0.55114 -0.12590 37 6 H 1S -0.07703 0.05244 -0.01834 -0.08377 -0.06821 38 2S -0.99908 0.99704 1.48195 -0.55123 -0.12598 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.54844 0.56861 0.63728 0.65523 0.69909 1 1 C 1S 0.00000 0.00000 0.00000 -0.03790 -0.08797 2 2S 0.00000 0.00001 0.00000 -0.70882 0.03551 3 2PX 0.00000 -0.40718 0.00000 -0.00001 -0.00005 4 2PY 0.00000 0.00004 0.00000 0.03259 -0.63655 5 2PZ 0.72986 0.00000 -0.78416 0.00000 0.00000 6 3S 0.00000 0.00005 0.00000 1.35082 0.41984 7 3PX 0.00000 0.77147 0.00000 0.00003 0.00010 8 3PY 0.00000 -0.00014 0.00000 0.33820 0.73560 9 3PZ -0.65002 0.00000 1.13942 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.14909 -0.04298 11 4YY 0.00000 0.00001 0.00000 -0.07723 -0.16247 12 4ZZ 0.00000 0.00000 0.00000 0.05810 0.08916 13 4XY 0.00000 -0.09511 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05574 0.00000 -0.01986 0.00000 0.00000 16 2 H 1S 0.00000 -0.38425 0.00000 -0.42770 -0.36306 17 2S 0.00000 -0.06474 0.00000 -0.15999 -0.10109 18 3 H 1S 0.00000 0.38430 0.00000 -0.42770 -0.36302 19 2S 0.00000 0.06478 0.00000 -0.15998 -0.10102 20 4 C 1S 0.00000 0.00000 0.00000 -0.03790 0.08797 21 2S 0.00000 -0.00001 0.00000 -0.70882 -0.03551 22 2PX 0.00000 -0.40718 0.00000 0.00001 -0.00005 23 2PY 0.00000 0.00004 0.00000 -0.03259 -0.63655 24 2PZ 0.72986 0.00000 0.78416 0.00000 0.00000 25 3S 0.00000 -0.00005 0.00000 1.35082 -0.41984 26 3PX 0.00000 0.77147 0.00000 -0.00003 0.00010 27 3PY 0.00000 -0.00014 0.00000 -0.33820 0.73560 28 3PZ -0.65002 0.00000 -1.13942 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 -0.14909 0.04298 30 4YY 0.00000 -0.00001 0.00000 -0.07723 0.16247 31 4ZZ 0.00000 0.00000 0.00000 0.05810 -0.08916 32 4XY 0.00000 0.09511 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.05574 0.00000 -0.01986 0.00000 0.00000 35 5 H 1S 0.00000 0.38425 0.00000 -0.42770 0.36306 36 2S 0.00000 0.06474 0.00000 -0.15999 0.10109 37 6 H 1S 0.00000 -0.38430 0.00000 -0.42770 0.36302 38 2S 0.00000 -0.06478 0.00000 -0.15998 0.10102 21 22 23 24 25 (BU)--V (AG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.84742 0.87215 0.93165 0.94103 1.10578 1 1 C 1S 0.00000 0.00000 0.02431 0.01547 -0.03220 2 2S -0.00001 -0.00004 -0.37407 -1.01550 -1.53505 3 2PX -0.66436 -0.88237 0.00003 0.00004 -0.00001 4 2PY -0.00001 0.00001 -0.61232 -0.33325 0.21543 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 0.00000 0.17022 1.90387 5.64365 7 3PX 1.13881 2.67899 -0.00005 -0.00015 0.00004 8 3PY 0.00006 -0.00007 1.42974 0.51224 -1.89050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00001 0.11370 0.04614 -0.18002 11 4YY 0.00000 -0.00001 -0.10760 -0.10235 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0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03893 25 3S -0.00059 0.01124 0.00000 0.03289 0.00000 26 3PX 0.00000 0.00000 0.00194 0.00000 0.00000 27 3PY -0.00248 0.02644 0.00000 0.01551 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05648 29 4XX 0.00000 -0.00078 0.00000 -0.00164 0.00000 30 4YY -0.00030 0.00320 0.00000 0.00139 0.00000 31 4ZZ 0.00000 -0.00047 0.00000 -0.00113 0.00000 32 4XY 0.00000 0.00000 0.00284 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 35 5 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 36 2S 0.00020 -0.00323 -0.00242 -0.00661 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 38 2S 0.00020 -0.00323 -0.00242 -0.00661 0.00000 6 7 8 9 10 6 3S 0.21546 7 3PX 0.00000 0.05660 8 3PY 0.00000 0.00000 0.04987 9 3PZ 0.00000 0.00000 0.00000 0.16191 10 4XX 0.00396 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00014 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00805 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04002 0.03662 0.01496 0.00000 0.00315 17 2S 0.02680 0.03616 0.01220 0.00000 0.00240 18 3 H 1S 0.04002 0.03661 0.01496 0.00000 0.00315 19 2S 0.02680 0.03616 0.01220 0.00000 0.00240 20 4 C 1S -0.00059 0.00000 -0.00248 0.00000 0.00000 21 2S 0.01124 0.00000 0.02644 0.00000 -0.00078 22 2PX 0.00000 0.00194 0.00000 0.00000 0.00000 23 2PY 0.03289 0.00000 0.01551 0.00000 -0.00164 24 2PZ 0.00000 0.00000 0.00000 0.05648 0.00000 25 3S 0.00089 0.00000 0.02128 0.00000 -0.00169 26 3PX 0.00000 0.00119 0.00000 0.00000 0.00000 27 3PY 0.02128 0.00000 0.00119 0.00000 -0.00158 28 3PZ 0.00000 0.00000 0.00000 0.09496 0.00000 29 4XX -0.00169 0.00000 -0.00158 0.00000 0.00003 30 4YY 0.00267 0.00000 0.00018 0.00000 0.00000 31 4ZZ -0.00069 0.00000 -0.00085 0.00000 0.00001 32 4XY 0.00000 0.00092 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 35 5 H 1S -0.00221 -0.00075 -0.00258 0.00000 0.00000 36 2S -0.00609 -0.00354 -0.00821 0.00000 0.00020 37 6 H 1S -0.00221 -0.00075 -0.00258 0.00000 0.00000 38 2S -0.00609 -0.00354 -0.00821 0.00000 0.00020 11 12 13 14 15 11 4YY 0.00049 12 4ZZ 0.00003 0.00101 13 4XY 0.00000 0.00000 0.00194 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 2 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 17 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 18 3 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 19 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 20 4 C 1S -0.00030 0.00000 0.00000 0.00000 0.00000 21 2S 0.00320 -0.00047 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00284 0.00000 0.00000 23 2PY 0.00139 -0.00113 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00247 25 3S 0.00267 -0.00069 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00092 0.00000 0.00000 27 3PY 0.00018 -0.00085 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00149 29 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 5 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 36 2S 0.00002 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 38 2S 0.00002 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21402 17 2S 0.10647 0.13541 18 3 H 1S -0.00053 -0.00842 0.21403 19 2S -0.00842 -0.02618 0.10647 0.13540 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05317 21 2S -0.00024 -0.00323 -0.00024 -0.00323 -0.01395 22 2PX -0.00015 -0.00242 -0.00015 -0.00242 0.00000 23 2PY -0.00059 -0.00661 -0.00059 -0.00661 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00221 -0.00609 -0.00221 -0.00609 -0.02903 26 3PX -0.00075 -0.00354 -0.00075 -0.00354 0.00000 27 3PY -0.00258 -0.00821 -0.00258 -0.00821 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00020 0.00000 0.00020 -0.00170 30 4YY 0.00003 0.00002 0.00003 0.00002 -0.00150 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00046 0.00011 0.00046 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 0.00041 -0.00002 -0.00119 -0.00198 36 2S 0.00041 0.00433 -0.00119 -0.00633 -0.00133 37 6 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00198 38 2S -0.00119 -0.00633 0.00041 0.00433 -0.00133 21 22 23 24 25 21 2S 0.32174 22 2PX 0.00000 0.41076 23 2PY 0.00000 0.00000 0.42226 24 2PZ 0.00000 0.00000 0.00000 0.32231 25 3S 0.20923 0.00000 0.00000 0.00000 0.21546 26 3PX 0.00000 0.08686 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08098 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13016 0.00000 29 4XX 0.00314 0.00000 0.00000 0.00000 0.00396 30 4YY 0.00026 0.00000 0.00000 0.00000 0.00014 31 4ZZ -0.01206 0.00000 0.00000 0.00000 -0.00805 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03201 0.07085 0.02677 0.00000 0.04002 36 2S 0.01757 0.04426 0.01525 0.00000 0.02680 37 6 H 1S 0.03202 0.07085 0.02677 0.00000 0.04002 38 2S 0.01757 0.04426 0.01525 0.00000 0.02680 26 27 28 29 30 26 3PX 0.05660 27 3PY 0.00000 0.04987 28 3PZ 0.00000 0.00000 0.16191 29 4XX 0.00000 0.00000 0.00000 0.00127 30 4YY 0.00000 0.00000 0.00000 -0.00009 0.00049 31 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00003 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03662 0.01496 0.00000 0.00315 -0.00051 36 2S 0.03616 0.01220 0.00000 0.00240 -0.00075 37 6 H 1S 0.03661 0.01496 0.00000 0.00315 -0.00051 38 2S 0.03616 0.01220 0.00000 0.00240 -0.00075 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00194 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00071 0.00368 0.00000 0.00000 0.21402 36 2S -0.00071 0.00084 0.00000 0.00000 0.10647 37 6 H 1S -0.00071 0.00368 0.00000 0.00000 -0.00053 38 2S -0.00071 0.00084 0.00000 0.00000 -0.00842 36 37 38 36 2S 0.13541 37 6 H 1S -0.00842 0.21403 38 2S -0.02618 0.10647 0.13540 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70508 3 2PX 0.73083 4 2PY 0.76940 5 2PZ 0.55035 6 3S 0.57476 7 3PX 0.28449 8 3PY 0.22329 9 3PZ 0.44501 10 4XX 0.01241 11 4YY 0.00403 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00000 15 4YZ 0.00464 16 2 H 1S 0.52924 17 2S 0.32804 18 3 H 1S 0.52924 19 2S 0.32804 20 4 C 1S 1.99171 21 2S 0.70508 22 2PX 0.73083 23 2PY 0.76940 24 2PZ 0.55035 25 3S 0.57476 26 3PX 0.28449 27 3PY 0.22329 28 3PZ 0.44501 29 4XX 0.01241 30 4YY 0.00403 31 4ZZ -0.02586 32 4XY 0.01530 33 4XZ 0.00000 34 4YZ 0.00464 35 5 H 1S 0.52924 36 2S 0.32804 37 6 H 1S 0.52924 38 2S 0.32804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914246 0.377535 0.377536 0.687103 -0.035496 -0.035493 2 H 0.377535 0.562370 -0.043537 -0.035496 0.005144 -0.008730 3 H 0.377536 -0.043537 0.562362 -0.035493 -0.008730 0.005143 4 C 0.687103 -0.035496 -0.035493 4.914246 0.377535 0.377536 5 H -0.035496 0.005144 -0.008730 0.377535 0.562370 -0.043537 6 H -0.035493 -0.008730 0.005143 0.377536 -0.043537 0.562362 Mulliken charges: 1 1 C -0.285432 2 H 0.142714 3 H 0.142719 4 C -0.285432 5 H 0.142714 6 H 0.142719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1179 YY= -11.9979 ZZ= -15.0314 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9311 YY= 1.0512 ZZ= -1.9823 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1784 YYYY= -66.7282 ZZZZ= -15.5785 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2611 XXZZ= -7.5231 YYZZ= -14.5834 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.333310793330D+01 E-N=-2.480515951718D+02 KE= 7.776989371422D+01 Symmetry AG KE= 3.947595537897D+01 Symmetry BG KE= 1.375461002832D-32 Symmetry AU KE= 2.086583432953D+00 Symmetry BU KE= 3.620735490231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184278 15.872568 2 (BU)--O -10.183385 15.886442 3 (AG)--O -0.754753 1.538455 4 (BU)--O -0.577300 1.278088 5 (BU)--O -0.464667 0.939147 6 (AG)--O -0.416400 1.279796 7 (AG)--O -0.353192 1.047158 8 (AU)--O -0.266643 1.043292 9 (BG)--V 0.018804 1.234514 10 (AG)--V 0.122344 0.901866 11 (BU)--V 0.140218 0.906508 12 (BU)--V 0.157542 1.135287 13 (AG)--V 0.244053 0.964551 14 (BU)--V 0.332382 1.092046 15 (AG)--V 0.480323 1.448220 16 (AU)--V 0.548445 1.989257 17 (BU)--V 0.568606 1.551892 18 (BG)--V 0.637279 2.265368 19 (AG)--V 0.655228 1.527103 20 (BU)--V 0.699090 2.581421 21 (BU)--V 0.847425 2.454990 22 (AG)--V 0.872151 2.933480 23 (BU)--V 0.931652 2.761705 24 (AG)--V 0.941028 2.568741 25 (BU)--V 1.105776 2.333204 26 (AG)--V 1.215838 2.190725 27 (AU)--V 1.462765 2.656306 28 (BG)--V 1.545164 2.650668 29 (AU)--V 1.832928 2.975181 30 (AG)--V 1.890200 3.086729 31 (BU)--V 1.987809 3.453717 32 (AG)--V 2.088329 3.414872 33 (BU)--V 2.285406 3.576575 34 (BG)--V 2.386322 3.615097 35 (AG)--V 2.701377 4.133095 36 (BU)--V 2.705405 4.842221 37 (AG)--V 4.096885 10.078803 38 (BU)--V 4.246303 9.991829 Total kinetic energy from orbitals= 7.776989371422D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C2H4|BW1114|17-Oct -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.1466429579,-0.6 630204694,0.|H,-0.6335498703,-1.6219372812,0.|H,-2.2336096335,-0.69864 32382,0.|C,-0.4814535421,0.4896831794,0.|H,-0.9945466297,1.4485999912, 0.|H,0.6055131335,0.5253059482,0.||Version=EM64W-G09RevD.01|State=1-AG |HF=-78.5874587|RMSD=9.088e-009|RMSF=5.408e-005|Dipole=0.,0.,0.|Quadru pole=0.7146498,0.7591724,-1.4738222,0.0386769,0.,0.|PG=C02H [SGH(C2H4) ]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:24:53 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=3,18=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: "H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1466429579,-0.6630204694,0. H,0,-0.6335498703,-1.6219372812,0. H,0,-2.2336096335,-0.6986432382,0. C,0,-0.4814535421,0.4896831794,0. H,0,-0.9945466297,1.4485999912,0. H,0,0.6055131335,0.5253059482,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3309 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2731 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8619 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8619 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2731 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 -1.146643 -0.663020 0.000000 2 1 0 -0.633550 -1.621937 0.000000 3 1 0 -2.233610 -0.698643 0.000000 4 6 0 -0.481454 0.489683 0.000000 5 1 0 -0.994547 1.448600 0.000000 6 1 0 0.605513 0.525306 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.087550 1.847339 0.000000 4 C 1.330865 2.117091 2.117114 0.000000 5 H 2.117091 3.091685 2.479099 1.087560 0.000000 6 H 2.117114 2.479099 3.091710 1.087550 1.847339 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665433 0.000000 2 1 0 0.923689 1.239527 0.000000 3 1 0 -0.923651 1.239571 0.000000 4 6 0 0.000000 -0.665433 0.000000 5 1 0 -0.923689 -1.239527 0.000000 6 1 0 0.923651 -1.239571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9395251 30.0441016 24.9439234 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.257485544370 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.257485544370 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.257485544370 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.257485544370 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.745519065484 2.342367380221 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.745519065484 2.342367380221 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.745446615546 2.342450313528 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.745446615546 2.342450313528 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 -1.257485544370 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 -1.257485544370 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 -1.257485544370 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 -1.257485544370 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.745519065484 -2.342367380221 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.745519065484 -2.342367380221 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 1.745446615546 -2.342450313528 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 1.745446615546 -2.342450313528 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3331079333 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Ethene_Minimum_B3LYP.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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163599. 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(RB3LYP) = -78.5874586630 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139294. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 3.13D+01 4.79D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 6.25D+00 9.37D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.09D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.52D-04 1.56D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.41D-06 3.81D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.47D-10 8.69D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 6.94D-13 2.25D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 8.25D-16 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 19.90 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35319 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12234 0.14022 0.15754 0.24405 Alpha virt. eigenvalues -- 0.33238 0.48032 0.54844 0.56861 0.63728 Alpha virt. eigenvalues -- 0.65523 0.69909 0.84742 0.87215 0.93165 Alpha virt. eigenvalues -- 0.94103 1.10578 1.21584 1.46276 1.54516 Alpha virt. eigenvalues -- 1.83293 1.89020 1.98781 2.08833 2.28541 Alpha virt. eigenvalues -- 2.38632 2.70138 2.70540 4.09688 4.24630 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 1 1 C 1S 0.70178 0.70213 -0.16041 -0.12309 0.00000 2 2S 0.03439 0.03519 0.31007 0.24747 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33105 4 2PY 0.00030 -0.00031 -0.10014 0.17205 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00603 -0.01243 0.23280 0.23094 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12106 8 3PY -0.00072 0.00202 -0.00434 0.06984 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00683 -0.00655 -0.00014 0.01349 0.00000 11 4YY -0.00669 -0.00628 0.00799 -0.00817 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00029 -0.00018 0.08434 0.14589 0.15527 17 2S 0.00156 0.00155 0.01784 0.06588 0.11200 18 3 H 1S -0.00029 -0.00018 0.08434 0.14589 -0.15526 19 2S 0.00156 0.00155 0.01784 0.06588 -0.11200 20 4 C 1S 0.70178 -0.70213 -0.16041 0.12309 0.00000 21 2S 0.03439 -0.03519 0.31007 -0.24747 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33105 23 2PY -0.00030 -0.00031 0.10014 0.17205 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00603 0.01243 0.23280 -0.23094 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12106 27 3PY 0.00072 0.00202 0.00434 0.06984 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00683 0.00655 -0.00014 -0.01349 0.00000 30 4YY -0.00669 0.00628 0.00799 0.00817 0.00000 31 4ZZ -0.00701 0.00682 -0.01673 0.01134 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00610 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00029 0.00018 0.08434 -0.14589 -0.15527 36 2S 0.00156 -0.00155 0.01784 -0.06588 -0.11200 37 6 H 1S -0.00029 0.00018 0.08434 -0.14589 0.15526 38 2S 0.00156 -0.00155 0.01784 -0.06588 0.11200 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.41640 -0.35319 -0.26664 0.01880 0.12234 1 1 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 2 2S -0.03266 -0.00001 0.00000 0.00000 0.12703 3 2PX -0.00002 0.30949 0.00000 0.00000 0.00001 4 2PY 0.41412 0.00003 0.00000 0.00000 0.18341 5 2PZ 0.00000 0.00000 0.40144 0.41898 0.00000 6 3S -0.00321 0.00000 0.00000 0.00000 1.38049 7 3PX 0.00000 0.11681 0.00000 0.00000 0.00003 8 3PY 0.14155 0.00001 0.00000 0.00000 0.59129 9 3PZ 0.00000 0.00000 0.28453 0.63217 0.00000 10 4XX 0.01905 0.00000 0.00000 0.00000 -0.01388 11 4YY -0.00544 0.00000 0.00000 0.00000 0.00443 12 4ZZ 0.00049 0.00000 0.00000 0.00000 -0.00350 13 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01612 0.02506 0.00000 16 2 H 1S 0.12483 0.19729 0.00000 0.00000 -0.04042 17 2S 0.10817 0.19697 0.00000 0.00000 -0.97687 18 3 H 1S 0.12487 -0.19727 0.00000 0.00000 -0.04041 19 2S 0.10820 -0.19695 0.00000 0.00000 -0.97685 20 4 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 21 2S -0.03266 -0.00001 0.00000 0.00000 0.12703 22 2PX 0.00002 -0.30949 0.00000 0.00000 -0.00001 23 2PY -0.41412 -0.00003 0.00000 0.00000 -0.18341 24 2PZ 0.00000 0.00000 0.40144 -0.41898 0.00000 25 3S -0.00321 0.00000 0.00000 0.00000 1.38049 26 3PX 0.00000 -0.11681 0.00000 0.00000 -0.00003 27 3PY -0.14155 -0.00001 0.00000 0.00000 -0.59129 28 3PZ 0.00000 0.00000 0.28453 -0.63217 0.00000 29 4XX 0.01905 0.00000 0.00000 0.00000 -0.01388 30 4YY -0.00544 0.00000 0.00000 0.00000 0.00443 31 4ZZ 0.00049 0.00000 0.00000 0.00000 -0.00350 32 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01612 0.02506 0.00000 35 5 H 1S 0.12483 0.19729 0.00000 0.00000 -0.04042 36 2S 0.10817 0.19697 0.00000 0.00000 -0.97687 37 6 H 1S 0.12487 -0.19727 0.00000 0.00000 -0.04041 38 2S 0.10820 -0.19695 0.00000 0.00000 -0.97685 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14022 0.15754 0.24405 0.33238 0.48032 1 1 C 1S 0.00001 -0.11429 0.00000 -0.07130 0.02034 2 2S -0.00001 0.16084 0.00000 0.03337 0.19054 3 2PX 0.30465 0.00002 0.32869 0.00000 -0.00003 4 2PY 0.00000 0.11637 -0.00002 -0.19872 -0.56087 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 1.82779 -0.00006 2.96892 0.28721 7 3PX 0.70955 0.00003 1.65599 0.00001 0.00002 8 3PY -0.00002 0.10437 -0.00004 -2.84549 1.06284 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00184 0.00000 0.02592 -0.03729 11 4YY 0.00000 -0.00907 0.00000 -0.01967 0.07687 12 4ZZ 0.00000 -0.00958 0.00000 -0.01015 -0.00377 13 4XY -0.02637 0.00000 0.01895 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07702 -0.05244 0.01834 0.08378 -0.06823 17 2S -0.99902 -0.99710 -1.48187 0.55114 -0.12590 18 3 H 1S 0.07703 -0.05244 -0.01834 0.08377 -0.06821 19 2S 0.99908 -0.99704 1.48195 0.55123 -0.12598 20 4 C 1S -0.00001 0.11429 0.00000 0.07130 0.02034 21 2S 0.00001 -0.16084 0.00000 -0.03337 0.19054 22 2PX 0.30465 0.00002 -0.32869 0.00000 0.00003 23 2PY 0.00000 0.11637 0.00002 -0.19872 0.56087 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00006 -1.82779 -0.00006 -2.96892 0.28721 26 3PX 0.70955 0.00003 -1.65599 0.00001 -0.00002 27 3PY -0.00002 0.10437 0.00004 -2.84549 -1.06284 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00184 0.00000 -0.02592 -0.03729 30 4YY 0.00000 0.00907 0.00000 0.01967 0.07687 31 4ZZ 0.00000 0.00958 0.00000 0.01015 -0.00377 32 4XY 0.02637 0.00000 0.01895 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.07702 0.05244 0.01834 -0.08378 -0.06823 36 2S 0.99902 0.99710 -1.48187 -0.55114 -0.12590 37 6 H 1S -0.07703 0.05244 -0.01834 -0.08377 -0.06821 38 2S -0.99908 0.99704 1.48195 -0.55123 -0.12598 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.54844 0.56861 0.63728 0.65523 0.69909 1 1 C 1S 0.00000 0.00000 0.00000 -0.03790 -0.08797 2 2S 0.00000 0.00001 0.00000 -0.70882 0.03551 3 2PX 0.00000 -0.40718 0.00000 -0.00001 -0.00005 4 2PY 0.00000 0.00004 0.00000 0.03259 -0.63655 5 2PZ 0.72986 0.00000 -0.78416 0.00000 0.00000 6 3S 0.00000 0.00005 0.00000 1.35082 0.41984 7 3PX 0.00000 0.77147 0.00000 0.00003 0.00010 8 3PY 0.00000 -0.00014 0.00000 0.33820 0.73560 9 3PZ -0.65002 0.00000 1.13942 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.14909 -0.04298 11 4YY 0.00000 0.00001 0.00000 -0.07723 -0.16247 12 4ZZ 0.00000 0.00000 0.00000 0.05810 0.08916 13 4XY 0.00000 -0.09511 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05574 0.00000 -0.01986 0.00000 0.00000 16 2 H 1S 0.00000 -0.38425 0.00000 -0.42770 -0.36306 17 2S 0.00000 -0.06474 0.00000 -0.15999 -0.10109 18 3 H 1S 0.00000 0.38430 0.00000 -0.42770 -0.36302 19 2S 0.00000 0.06478 0.00000 -0.15998 -0.10102 20 4 C 1S 0.00000 0.00000 0.00000 -0.03790 0.08797 21 2S 0.00000 -0.00001 0.00000 -0.70882 -0.03551 22 2PX 0.00000 -0.40718 0.00000 0.00001 -0.00005 23 2PY 0.00000 0.00004 0.00000 -0.03259 -0.63655 24 2PZ 0.72986 0.00000 0.78416 0.00000 0.00000 25 3S 0.00000 -0.00005 0.00000 1.35082 -0.41984 26 3PX 0.00000 0.77147 0.00000 -0.00003 0.00010 27 3PY 0.00000 -0.00014 0.00000 -0.33820 0.73560 28 3PZ -0.65002 0.00000 -1.13942 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 -0.14909 0.04298 30 4YY 0.00000 -0.00001 0.00000 -0.07723 0.16247 31 4ZZ 0.00000 0.00000 0.00000 0.05810 -0.08916 32 4XY 0.00000 0.09511 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.05574 0.00000 -0.01986 0.00000 0.00000 35 5 H 1S 0.00000 0.38425 0.00000 -0.42770 0.36306 36 2S 0.00000 0.06474 0.00000 -0.15999 0.10109 37 6 H 1S 0.00000 -0.38430 0.00000 -0.42770 0.36302 38 2S 0.00000 -0.06478 0.00000 -0.15998 0.10102 21 22 23 24 25 (BU)--V (AG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.84742 0.87215 0.93165 0.94103 1.10578 1 1 C 1S 0.00000 0.00000 0.02431 0.01547 -0.03220 2 2S -0.00001 -0.00004 -0.37407 -1.01550 -1.53505 3 2PX -0.66436 -0.88237 0.00003 0.00004 -0.00001 4 2PY -0.00001 0.00001 -0.61232 -0.33325 0.21543 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 0.00000 0.17022 1.90387 5.64365 7 3PX 1.13881 2.67899 -0.00005 -0.00015 0.00004 8 3PY 0.00006 -0.00007 1.42974 0.51224 -1.89050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00001 0.11370 0.04614 -0.18002 11 4YY 0.00000 -0.00001 -0.10760 -0.10235 0.02108 12 4ZZ -0.00001 0.00000 -0.08091 -0.08174 -0.03225 13 4XY 0.16818 0.01337 -0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.39415 0.25200 0.48970 0.42346 -0.10706 17 2S -1.12901 -1.50162 -1.02540 -0.93372 -0.40292 18 3 H 1S -0.39408 -0.25195 0.48974 0.42347 -0.10705 19 2S 1.12888 1.50161 -1.02555 -0.93388 -0.40288 20 4 C 1S 0.00000 0.00000 -0.02431 0.01547 0.03220 21 2S 0.00001 -0.00004 0.37407 -1.01550 1.53505 22 2PX -0.66436 0.88237 0.00003 -0.00004 -0.00001 23 2PY -0.00001 -0.00001 -0.61232 0.33325 0.21543 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00003 0.00000 -0.17022 1.90387 -5.64365 26 3PX 1.13881 -2.67899 -0.00005 0.00015 0.00004 27 3PY 0.00006 0.00007 1.42974 -0.51224 -1.89050 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 0.00001 -0.11370 0.04614 0.18002 30 4YY 0.00000 -0.00001 0.10760 -0.10235 -0.02108 31 4ZZ 0.00001 0.00000 0.08091 -0.08174 0.03225 32 4XY 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2.05317 2 2S -0.01395 0.32174 3 2PX 0.00000 0.00000 0.41076 4 2PY 0.00000 0.00000 0.00000 0.42226 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32231 6 3S -0.02903 0.20923 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08686 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08098 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13016 10 4XX -0.00170 0.00314 0.00000 0.00000 0.00000 11 4YY -0.00150 0.00026 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01206 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00198 0.03201 0.07085 0.02677 0.00000 17 2S -0.00133 0.01757 0.04426 0.01525 0.00000 18 3 H 1S -0.00198 0.03202 0.07085 0.02677 0.00000 19 2S -0.00133 0.01757 0.04426 0.01525 0.00000 20 4 C 1S 0.00000 -0.00085 0.00000 -0.00396 0.00000 21 2S -0.00085 0.01514 0.00000 0.05055 0.00000 22 2PX 0.00000 0.00000 0.00334 0.00000 0.00000 23 2PY -0.00396 0.05055 0.00000 0.10291 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03893 25 3S -0.00059 0.01124 0.00000 0.03289 0.00000 26 3PX 0.00000 0.00000 0.00194 0.00000 0.00000 27 3PY -0.00248 0.02644 0.00000 0.01551 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05648 29 4XX 0.00000 -0.00078 0.00000 -0.00164 0.00000 30 4YY -0.00030 0.00320 0.00000 0.00139 0.00000 31 4ZZ 0.00000 -0.00047 0.00000 -0.00113 0.00000 32 4XY 0.00000 0.00000 0.00284 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 35 5 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 36 2S 0.00020 -0.00323 -0.00242 -0.00661 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 38 2S 0.00020 -0.00323 -0.00242 -0.00661 0.00000 6 7 8 9 10 6 3S 0.21546 7 3PX 0.00000 0.05660 8 3PY 0.00000 0.00000 0.04987 9 3PZ 0.00000 0.00000 0.00000 0.16191 10 4XX 0.00396 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00014 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00805 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04002 0.03662 0.01496 0.00000 0.00315 17 2S 0.02680 0.03616 0.01220 0.00000 0.00240 18 3 H 1S 0.04002 0.03661 0.01496 0.00000 0.00315 19 2S 0.02680 0.03616 0.01220 0.00000 0.00240 20 4 C 1S -0.00059 0.00000 -0.00248 0.00000 0.00000 21 2S 0.01124 0.00000 0.02644 0.00000 -0.00078 22 2PX 0.00000 0.00194 0.00000 0.00000 0.00000 23 2PY 0.03289 0.00000 0.01551 0.00000 -0.00164 24 2PZ 0.00000 0.00000 0.00000 0.05648 0.00000 25 3S 0.00089 0.00000 0.02128 0.00000 -0.00169 26 3PX 0.00000 0.00119 0.00000 0.00000 0.00000 27 3PY 0.02128 0.00000 0.00119 0.00000 -0.00158 28 3PZ 0.00000 0.00000 0.00000 0.09496 0.00000 29 4XX -0.00169 0.00000 -0.00158 0.00000 0.00003 30 4YY 0.00267 0.00000 0.00018 0.00000 0.00000 31 4ZZ -0.00069 0.00000 -0.00085 0.00000 0.00001 32 4XY 0.00000 0.00092 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 35 5 H 1S -0.00221 -0.00075 -0.00258 0.00000 0.00000 36 2S -0.00609 -0.00354 -0.00821 0.00000 0.00020 37 6 H 1S -0.00221 -0.00075 -0.00258 0.00000 0.00000 38 2S -0.00609 -0.00354 -0.00821 0.00000 0.00020 11 12 13 14 15 11 4YY 0.00049 12 4ZZ 0.00003 0.00101 13 4XY 0.00000 0.00000 0.00194 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 2 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 17 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 18 3 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 19 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 20 4 C 1S -0.00030 0.00000 0.00000 0.00000 0.00000 21 2S 0.00320 -0.00047 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00284 0.00000 0.00000 23 2PY 0.00139 -0.00113 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00247 25 3S 0.00267 -0.00069 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00092 0.00000 0.00000 27 3PY 0.00018 -0.00085 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00149 29 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 5 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 36 2S 0.00002 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 38 2S 0.00002 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21402 17 2S 0.10647 0.13541 18 3 H 1S -0.00053 -0.00842 0.21403 19 2S -0.00842 -0.02618 0.10647 0.13540 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05317 21 2S -0.00024 -0.00323 -0.00024 -0.00323 -0.01395 22 2PX -0.00015 -0.00242 -0.00015 -0.00242 0.00000 23 2PY -0.00059 -0.00661 -0.00059 -0.00661 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00221 -0.00609 -0.00221 -0.00609 -0.02903 26 3PX -0.00075 -0.00354 -0.00075 -0.00354 0.00000 27 3PY -0.00258 -0.00821 -0.00258 -0.00821 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00020 0.00000 0.00020 -0.00170 30 4YY 0.00003 0.00002 0.00003 0.00002 -0.00150 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00046 0.00011 0.00046 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 0.00041 -0.00002 -0.00119 -0.00198 36 2S 0.00041 0.00433 -0.00119 -0.00633 -0.00133 37 6 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00198 38 2S -0.00119 -0.00633 0.00041 0.00433 -0.00133 21 22 23 24 25 21 2S 0.32174 22 2PX 0.00000 0.41076 23 2PY 0.00000 0.00000 0.42226 24 2PZ 0.00000 0.00000 0.00000 0.32231 25 3S 0.20923 0.00000 0.00000 0.00000 0.21546 26 3PX 0.00000 0.08686 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08098 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13016 0.00000 29 4XX 0.00314 0.00000 0.00000 0.00000 0.00396 30 4YY 0.00026 0.00000 0.00000 0.00000 0.00014 31 4ZZ -0.01206 0.00000 0.00000 0.00000 -0.00805 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03201 0.07085 0.02677 0.00000 0.04002 36 2S 0.01757 0.04426 0.01525 0.00000 0.02680 37 6 H 1S 0.03202 0.07085 0.02677 0.00000 0.04002 38 2S 0.01757 0.04426 0.01525 0.00000 0.02680 26 27 28 29 30 26 3PX 0.05660 27 3PY 0.00000 0.04987 28 3PZ 0.00000 0.00000 0.16191 29 4XX 0.00000 0.00000 0.00000 0.00127 30 4YY 0.00000 0.00000 0.00000 -0.00009 0.00049 31 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00003 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03662 0.01496 0.00000 0.00315 -0.00051 36 2S 0.03616 0.01220 0.00000 0.00240 -0.00075 37 6 H 1S 0.03661 0.01496 0.00000 0.00315 -0.00051 38 2S 0.03616 0.01220 0.00000 0.00240 -0.00075 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00194 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00071 0.00368 0.00000 0.00000 0.21402 36 2S -0.00071 0.00084 0.00000 0.00000 0.10647 37 6 H 1S -0.00071 0.00368 0.00000 0.00000 -0.00053 38 2S -0.00071 0.00084 0.00000 0.00000 -0.00842 36 37 38 36 2S 0.13541 37 6 H 1S -0.00842 0.21403 38 2S -0.02618 0.10647 0.13540 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70508 3 2PX 0.73083 4 2PY 0.76940 5 2PZ 0.55035 6 3S 0.57476 7 3PX 0.28449 8 3PY 0.22329 9 3PZ 0.44501 10 4XX 0.01241 11 4YY 0.00403 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00000 15 4YZ 0.00464 16 2 H 1S 0.52924 17 2S 0.32804 18 3 H 1S 0.52924 19 2S 0.32804 20 4 C 1S 1.99171 21 2S 0.70508 22 2PX 0.73083 23 2PY 0.76940 24 2PZ 0.55035 25 3S 0.57476 26 3PX 0.28449 27 3PY 0.22329 28 3PZ 0.44501 29 4XX 0.01241 30 4YY 0.00403 31 4ZZ -0.02586 32 4XY 0.01530 33 4XZ 0.00000 34 4YZ 0.00464 35 5 H 1S 0.52924 36 2S 0.32804 37 6 H 1S 0.52924 38 2S 0.32804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914246 0.377535 0.377536 0.687103 -0.035496 -0.035493 2 H 0.377535 0.562370 -0.043537 -0.035496 0.005144 -0.008730 3 H 0.377536 -0.043537 0.562362 -0.035493 -0.008730 0.005143 4 C 0.687103 -0.035496 -0.035493 4.914246 0.377535 0.377536 5 H -0.035496 0.005144 -0.008730 0.377535 0.562370 -0.043537 6 H -0.035493 -0.008730 0.005143 0.377536 -0.043537 0.562362 Mulliken charges: 1 1 C -0.285432 2 H 0.142714 3 H 0.142719 4 C -0.285432 5 H 0.142714 6 H 0.142719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.041035 2 H 0.020512 3 H 0.020523 4 C -0.041035 5 H 0.020512 6 H 0.020523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1179 YY= -11.9979 ZZ= -15.0314 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9311 YY= 1.0512 ZZ= -1.9823 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1784 YYYY= -66.7282 ZZZZ= -15.5785 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2611 XXZZ= -7.5231 YYZZ= -14.5834 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.333310793330D+01 E-N=-2.480515950663D+02 KE= 7.776989365275D+01 Symmetry AG KE= 3.947595534171D+01 Symmetry BG KE= 5.112025171375D-32 Symmetry AU KE= 2.086583426739D+00 Symmetry BU KE= 3.620735488430D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184278 15.872568 2 (BU)--O -10.183385 15.886442 3 (AG)--O -0.754753 1.538455 4 (BU)--O -0.577300 1.278088 5 (BU)--O -0.464667 0.939147 6 (AG)--O -0.416400 1.279796 7 (AG)--O -0.353192 1.047158 8 (AU)--O -0.266643 1.043292 9 (BG)--V 0.018804 1.234514 10 (AG)--V 0.122344 0.901866 11 (BU)--V 0.140218 0.906508 12 (BU)--V 0.157542 1.135287 13 (AG)--V 0.244053 0.964551 14 (BU)--V 0.332382 1.092046 15 (AG)--V 0.480323 1.448220 16 (AU)--V 0.548445 1.989257 17 (BU)--V 0.568606 1.551892 18 (BG)--V 0.637279 2.265368 19 (AG)--V 0.655228 1.527103 20 (BU)--V 0.699090 2.581421 21 (BU)--V 0.847425 2.454990 22 (AG)--V 0.872151 2.933480 23 (BU)--V 0.931652 2.761705 24 (AG)--V 0.941028 2.568741 25 (BU)--V 1.105776 2.333204 26 (AG)--V 1.215838 2.190725 27 (AU)--V 1.462765 2.656306 28 (BG)--V 1.545164 2.650668 29 (AU)--V 1.832928 2.975181 30 (AG)--V 1.890201 3.086729 31 (BU)--V 1.987809 3.453717 32 (AG)--V 2.088329 3.414872 33 (BU)--V 2.285406 3.576575 34 (BG)--V 2.386322 3.615097 35 (AG)--V 2.701377 4.133095 36 (BU)--V 2.705405 4.842221 37 (AG)--V 4.096885 10.078803 38 (BU)--V 4.246303 9.991829 Total kinetic energy from orbitals= 7.776989365275D+01 Exact polarizability: 20.411 0.000 30.780 0.000 0.000 8.511 Approx polarizability: 25.286 0.000 46.714 0.000 0.000 11.018 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 --- -9.0644 -0.0011 -0.0011 -0.0001 9.1808 29.3728 Low frequencies --- 835.2456 956.4432 976.4226 Diagonal vibrational polarizability: 0.1140060 0.1139208 2.3424254 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 BU BG AU Frequencies -- 835.2456 956.4432 976.4226 Red. masses -- 1.0427 1.5208 1.1607 Frc consts -- 0.4286 0.8197 0.6520 IR Inten -- 0.7339 0.0000 82.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 2 1 0.24 -0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 3 1 0.24 0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 4 6 -0.04 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 5 1 0.24 -0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 6 1 0.24 0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 4 5 6 AU AG AG Frequencies -- 1070.3253 1248.1259 1395.9542 Red. masses -- 1.0078 1.5258 1.2265 Frc consts -- 0.6802 1.4004 1.4081 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 0.50 -0.14 0.47 0.00 -0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.14 -0.47 0.00 0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 0.50 0.14 -0.47 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 -0.50 0.14 0.47 0.00 -0.20 -0.45 0.00 7 8 9 BU AG BU Frequencies -- 1494.4165 1720.5278 3151.1490 Red. masses -- 1.1119 3.1139 1.0478 Frc consts -- 1.4631 5.4310 6.1298 IR Inten -- 5.2371 0.0000 18.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 2 1 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3166.6150 3221.4275 3246.9991 Red. masses -- 1.0738 1.1149 1.1176 Frc consts -- 6.3437 6.8171 6.9425 IR Inten -- 0.0000 0.0000 33.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.28220 60.06973 72.35194 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 2. Rotational temperatures (Kelvin) 7.05198 1.44189 1.19712 Rotational constants (GHZ): 146.93953 30.04410 24.94392 Zero-point vibrational energy 134482.1 (Joules/Mol) 32.14199 (Kcal/Mol) Vibrational temperatures: 1201.73 1376.11 1404.85 1539.96 1795.77 (Kelvin) 2008.46 2150.13 2475.45 4533.79 4556.05 4634.91 4671.70 Zero-point correction= 0.051222 (Hartree/Particle) Thermal correction to Energy= 0.054263 Thermal correction to Enthalpy= 0.055207 Thermal correction to Gibbs Free Energy= 0.029692 Sum of electronic and zero-point Energies= -78.536237 Sum of electronic and thermal Energies= -78.533195 Sum of electronic and thermal Enthalpies= -78.532251 Sum of electronic and thermal Free Energies= -78.557767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.051 8.087 53.702 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.241 Vibrational 32.273 2.125 0.534 Q Log10(Q) Ln(Q) Total Bot 0.220151D-13 -13.657279 -31.447047 Total V=0 0.799720D+10 9.902938 22.802357 Vib (Bot) 0.288598D-23 -23.539707 -54.202178 Vib (V=0) 0.104836D+01 0.020510 0.047227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130770D+04 3.116508 7.176024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061532 -0.000130793 0.000000000 2 1 -0.000034390 0.000042729 0.000000000 3 1 0.000049014 -0.000004968 0.000000000 4 6 0.000061532 0.000130793 0.000000000 5 1 0.000034390 -0.000042729 0.000000000 6 1 -0.000049014 0.000004968 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130793 RMS 0.000054087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104023 RMS 0.000038164 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36057 R2 0.00269 0.36059 R3 0.00713 0.00713 0.65068 R4 -0.00042 0.00075 0.00713 0.36057 R5 0.00075 -0.00042 0.00713 0.00269 0.36059 A1 0.00718 0.00718 -0.02154 -0.00098 -0.00098 A2 0.00439 -0.01157 0.01077 0.00440 -0.00342 A3 -0.01157 0.00439 0.01077 -0.00342 0.00440 A4 0.00440 -0.00342 0.01077 0.00439 -0.01157 A5 -0.00342 0.00440 0.01077 -0.01157 0.00439 A6 -0.00098 -0.00098 -0.02154 0.00718 0.00718 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07464 A2 -0.03732 0.08252 A3 -0.03732 -0.04520 0.08251 A4 -0.00144 0.01065 -0.00922 0.08252 A5 -0.00143 -0.00922 0.01065 -0.04520 0.08251 A6 0.00287 -0.00144 -0.00143 -0.03732 -0.03732 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07464 D1 0.00000 0.03201 D2 0.00000 0.00832 0.02509 D3 0.00000 0.00832 -0.00846 0.02509 D4 0.00000 -0.01538 0.00831 0.00831 0.03201 ITU= 0 Eigenvalues --- 0.03326 0.03355 0.04739 0.10687 0.10757 Eigenvalues --- 0.11312 0.14492 0.35932 0.35940 0.36353 Eigenvalues --- 0.36372 0.65390 Angle between quadratic step and forces= 18.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.18D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00005 0.00000 -0.00015 -0.00015 2.05504 R2 2.05517 -0.00005 0.00000 -0.00013 -0.00013 2.05504 R3 2.51497 0.00010 0.00000 0.00016 0.00016 2.51513 R4 2.05519 -0.00005 0.00000 -0.00015 -0.00015 2.05504 R5 2.05517 -0.00005 0.00000 -0.00013 -0.00013 2.05504 A1 2.02935 -0.00001 0.00000 -0.00005 -0.00005 2.02929 A2 2.12689 0.00001 0.00000 0.00005 0.00005 2.12695 A3 2.12694 0.00000 0.00000 0.00000 0.00000 2.12695 A4 2.12689 0.00001 0.00000 0.00005 0.00005 2.12695 A5 2.12694 0.00000 0.00000 0.00000 0.00000 2.12695 A6 2.02935 -0.00001 0.00000 -0.00005 -0.00005 2.02929 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.421874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3309 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0876 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8619 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.865 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8619 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.865 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C2H4|BW1114|17-Oct -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.1466429579,-0.6630204694,0.|H,- 0.6335498703,-1.6219372812,0.|H,-2.2336096335,-0.6986432382,0.|C,-0.48 14535421,0.4896831794,0.|H,-0.9945466297,1.4485999912,0.|H,0.605513133 5,0.5253059482,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874587| RMSD=9.231e-010|RMSF=5.409e-005|ZeroPoint=0.0512215|Thermal=0.0542632| Dipole=0.,0.,0.|DipoleDeriv=0.105007,-0.0537403,0.,-0.0537396,0.042910 4,0.,0.,0.,-0.2710223,0.0069388,0.0710379,0.,0.0514218,-0.0809114,0.,0 .,0.,0.1355098,-0.1119459,-0.0172976,0.,0.0023178,0.038001,0.,0.,0.,0. 1355126,0.105007,-0.0537403,0.,-0.0537396,0.0429104,0.,0.,0.,-0.271022 3,0.0069389,0.0710379,0.,0.0514218,-0.0809114,0.,0.,0.,0.1355098,-0.11 19459,-0.0172976,0.,0.0023178,0.038001,0.,0.,0.,0.1355126|Polar=23.001 2487,4.4886924,28.1897436,0.,0.,8.5113702|PG=C02H [SGH(C2H4)]|NImag=0| |0.70065730,0.10388367,0.82068923,0.,0.,0.10754923,-0.12659704,0.12163 839,0.,0.12406726,0.11790935,-0.27215518,0.,-0.12790192,0.29141130,0., 0.,-0.03609703,0.,0.,0.02422867,-0.33951243,-0.00513962,0.,-0.01016305 ,-0.00204873,0.,0.36035411,-0.00141115,-0.05925958,0.,0.02571242,0.003 51358,0.,0.00865486,0.05514137,0.,0.,-0.03609297,0.,0.,0.00236452,0.,0 .,0.02422591,-0.23394195,-0.20510758,0.,0.01204919,0.01542554,0.,-0.01 265507,-0.03069984,0.,0.70065730,-0.20510758,-0.47100927,0.,-0.0164219 1,-0.02148598,0.,0.00114705,0.00322079,0.,0.10388367,0.82068923,0.,0., -0.04528334,0.,0.,0.00496264,0.,0.,0.00496147,0.,0.,0.10754923,0.01204 919,-0.01642191,0.,-0.00074996,-0.00323920,0.,0.00139360,0.00021222,0. ,-0.12659704,0.12163839,0.,0.12406726,0.01542554,-0.02148598,0.,-0.003 23920,-0.00271632,0.,-0.00014505,0.00143261,0.,0.11790935,-0.27215518, 0.,-0.12790192,0.29141130,0.,0.,0.00496264,0.,0.,0.01318556,0.,0.,-0.0 0864436,0.,0.,-0.03609703,0.,0.,0.02422867,-0.01265507,0.00114705,0.,0 .00139360,-0.00014505,0.,0.00058284,-0.00246851,0.,-0.33951243,-0.0051 3962,0.,-0.01016305,-0.00204873,0.,0.36035411,-0.03069984,0.00322079,0 .,0.00021222,0.00143261,0.,-0.00246851,-0.00404876,0.,-0.00141115,-0.0 5925958,0.,0.02571242,0.00351358,0.,0.00865486,0.05514137,0.,0.,0.0049 6147,0.,0.,-0.00864436,0.,0.,0.01318544,0.,0.,-0.03609297,0.,0.,0.0023 6452,0.,0.,0.02422591||0.00006153,0.00013079,0.,0.00003439,-0.00004273 ,0.,-0.00004901,0.00000497,0.,-0.00006153,-0.00013079,0.,-0.00003439,0 .00004273,0.,0.00004901,-0.00000497,0.|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:25:01 2016.