Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 06-Mar-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\ethene_minPM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=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=101,11=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; 1/11=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=101,11=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; 1/11=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 -1.51703 0.66563 0. H -0.61488 1.26252 0. H -2.41916 1.26252 0. C -1.51703 -0.66168 0. H -2.41917 -1.25857 0. H -0.61489 -1.25857 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(4,5) 1.0817 estimate D2E/DX2 ! ! R5 R(4,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0199 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4897 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4897 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.0199 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 -1.517028 0.665635 0.000000 2 1 0 -0.614881 1.262521 0.000000 3 1 0 -2.419162 1.262525 0.000000 4 6 0 -1.517028 -0.661679 0.000000 5 1 0 -2.419175 -1.258565 0.000000 6 1 0 -0.614894 -1.258569 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 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 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0365210 29.7698464 24.9482303 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.254129976172 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 1.254129976172 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 1.254129976172 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.254129976172 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.704810761604 2.382081048726 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 1.704810761604 2.382081048726 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 1.704810761604 2.382081048726 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 -1.704786195165 2.382088607631 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 -1.704786195165 2.382088607631 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 -1.704786195165 2.382088607631 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 0.000000000000 -1.254129976172 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 12 SP 3 bf 27 - 30 0.000000000000 -1.254129976172 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 13 SP 1 bf 31 - 34 0.000000000000 -1.254129976172 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 0.000000000000 -1.254129976172 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -1.704810761604 -2.382081048726 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -1.704810761604 -2.382081048726 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -1.704810761604 -2.382081048726 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 1.704786195165 -2.382088607631 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 1.704786195165 -2.382088607631 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 1.704786195165 -2.382088607631 0.000000000000 0.1100000000D+01 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4171320225 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= 50 RedAO= T EigKep= 6.94D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 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) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. 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) = -78.5931450577 A.U. after 9 cycles NFock= 9 Conv=0.79D-09 -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) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18406 -10.18315 -0.75549 -0.58173 -0.45981 Alpha occ. eigenvalues -- -0.42370 -0.34887 -0.26811 Alpha virt. eigenvalues -- 0.01719 0.12772 0.14018 0.15737 0.24597 Alpha virt. eigenvalues -- 0.33742 0.47352 0.54791 0.55243 0.63725 Alpha virt. eigenvalues -- 0.66109 0.69773 0.83281 0.84734 0.92155 Alpha virt. eigenvalues -- 0.93003 1.10226 1.14995 1.38472 1.38964 Alpha virt. eigenvalues -- 1.53478 1.83701 1.90928 1.94531 2.03551 Alpha virt. eigenvalues -- 2.09588 2.11778 2.19781 2.38377 2.43467 Alpha virt. eigenvalues -- 2.50626 2.65794 2.66733 2.66942 2.78422 Alpha virt. eigenvalues -- 3.08980 3.16797 3.35251 3.44490 3.82101 Alpha virt. eigenvalues -- 4.18432 4.49774 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18406 -10.18315 -0.75549 -0.58173 -0.45981 1 1 C 1S 0.70178 0.70215 -0.16136 -0.12301 0.00000 2 2S 0.03436 0.03510 0.31264 0.24885 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32933 4 2PY 0.00035 -0.00026 -0.10350 0.17054 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00599 -0.01236 0.22713 0.22307 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11617 8 3PY -0.00072 0.00213 -0.00628 0.06086 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00679 -0.00633 -0.01006 0.00344 0.00000 11 4YY -0.00661 -0.00605 0.00538 -0.01275 0.00000 12 4ZZ -0.00701 -0.00682 -0.01671 -0.01104 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00288 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 -0.00033 -0.00028 0.08705 0.14888 0.15582 17 2S 0.00154 0.00141 0.02205 0.07321 0.11968 18 3PX 0.00010 0.00023 -0.00749 -0.00993 -0.00288 19 3PY -0.00001 0.00008 -0.00635 -0.00406 -0.00627 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08705 0.14889 -0.15582 22 2S 0.00154 0.00141 0.02205 0.07321 -0.11967 23 3PX -0.00010 -0.00023 0.00749 0.00993 -0.00287 24 3PY -0.00001 0.00008 -0.00635 -0.00406 0.00627 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70178 -0.70215 -0.16136 0.12301 0.00000 27 2S 0.03436 -0.03510 0.31264 -0.24885 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32933 29 2PY -0.00035 -0.00026 0.10350 0.17054 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00599 0.01236 0.22713 -0.22307 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11617 33 3PY 0.00072 0.00213 0.00628 0.06086 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00679 0.00633 -0.01006 -0.00344 0.00000 36 4YY -0.00661 0.00605 0.00538 0.01275 0.00000 37 4ZZ -0.00701 0.00682 -0.01671 0.01104 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00288 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08705 -0.14888 -0.15582 42 2S 0.00154 -0.00141 0.02205 -0.07321 -0.11968 43 3PX -0.00010 0.00023 0.00749 -0.00993 -0.00288 44 3PY 0.00001 0.00008 0.00635 -0.00406 -0.00627 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08705 -0.14889 0.15582 47 2S 0.00154 -0.00141 0.02205 -0.07321 0.11967 48 3PX 0.00010 -0.00023 -0.00749 0.00993 -0.00287 49 3PY 0.00001 0.00008 0.00635 -0.00406 0.00627 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.42370 -0.34887 -0.26811 0.01719 0.12772 1 1 C 1S 0.01516 0.00000 0.00000 0.00000 -0.08094 2 2S -0.03252 0.00000 0.00000 0.00000 0.12611 3 2PX -0.00001 0.30749 0.00000 0.00000 0.00000 4 2PY 0.41251 0.00001 0.00000 0.00000 0.18381 5 2PZ 0.00000 0.00000 0.40109 0.41767 0.00000 6 3S -0.01230 0.00000 0.00000 0.00000 1.41446 7 3PX 0.00000 0.10575 0.00000 0.00000 0.00001 8 3PY 0.13231 0.00000 0.00000 0.00000 0.61628 9 3PZ 0.00000 0.00000 0.28091 0.62194 0.00000 10 4XX 0.01787 0.00000 0.00000 0.00000 -0.01453 11 4YY -0.00640 0.00000 0.00000 0.00000 0.00261 12 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 13 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01726 0.02337 0.00000 16 2 H 1S 0.12630 0.19831 0.00000 0.00000 -0.03333 17 2S 0.11024 0.20758 0.00000 0.00000 -1.00289 18 3PX -0.00550 -0.00229 0.00000 0.00000 -0.00640 19 3PY 0.00417 -0.00454 0.00000 0.00000 0.00435 20 3PZ 0.00000 0.00000 0.00972 0.01606 0.00000 21 3 H 1S 0.12631 -0.19830 0.00000 0.00000 -0.03333 22 2S 0.11025 -0.20758 0.00000 0.00000 -1.00288 23 3PX 0.00550 -0.00229 0.00000 0.00000 0.00640 24 3PY 0.00417 0.00454 0.00000 0.00000 0.00435 25 3PZ 0.00000 0.00000 0.00972 0.01606 0.00000 26 4 C 1S 0.01516 0.00000 0.00000 0.00000 -0.08094 27 2S -0.03252 0.00000 0.00000 0.00000 0.12611 28 2PX 0.00001 -0.30749 0.00000 0.00000 0.00000 29 2PY -0.41251 -0.00001 0.00000 0.00000 -0.18381 30 2PZ 0.00000 0.00000 0.40109 -0.41767 0.00000 31 3S -0.01230 0.00000 0.00000 0.00000 1.41446 32 3PX 0.00000 -0.10575 0.00000 0.00000 -0.00001 33 3PY -0.13231 0.00000 0.00000 0.00000 -0.61628 34 3PZ 0.00000 0.00000 0.28091 -0.62194 0.00000 35 4XX 0.01787 0.00000 0.00000 0.00000 -0.01453 36 4YY -0.00640 0.00000 0.00000 0.00000 0.00261 37 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 38 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.01726 0.02337 0.00000 41 5 H 1S 0.12630 0.19831 0.00000 0.00000 -0.03333 42 2S 0.11024 0.20758 0.00000 0.00000 -1.00289 43 3PX 0.00550 0.00229 0.00000 0.00000 0.00640 44 3PY -0.00417 0.00454 0.00000 0.00000 -0.00435 45 3PZ 0.00000 0.00000 0.00972 -0.01606 0.00000 46 6 H 1S 0.12631 -0.19830 0.00000 0.00000 -0.03333 47 2S 0.11025 -0.20758 0.00000 0.00000 -1.00288 48 3PX -0.00550 0.00229 0.00000 0.00000 -0.00640 49 3PY -0.00417 -0.00454 0.00000 0.00000 -0.00435 50 3PZ 0.00000 0.00000 0.00972 -0.01606 0.00000 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14018 0.15737 0.24597 0.33742 0.47352 1 1 C 1S 0.00001 -0.11486 0.00000 -0.07082 0.02163 2 2S -0.00001 0.16318 0.00000 0.03495 0.21522 3 2PX -0.29875 -0.00002 0.33047 0.00000 -0.00001 4 2PY -0.00001 0.10994 0.00000 -0.20433 -0.54540 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00010 1.83511 -0.00003 2.96571 0.27942 7 3PX -0.68712 -0.00004 1.63965 0.00001 0.00000 8 3PY -0.00001 0.11688 -0.00001 -2.90109 1.05673 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00668 0.00000 0.02464 -0.00732 11 4YY 0.00000 -0.01252 0.00000 -0.01722 0.08570 12 4ZZ 0.00000 -0.00964 0.00000 -0.00815 -0.00374 13 4XY 0.03108 0.00000 0.02016 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 0.08109 -0.04544 0.01970 0.07216 -0.05060 17 2S 0.98624 -0.99826 -1.48159 0.60917 -0.16260 18 3PX 0.00139 -0.00469 0.00039 0.01125 0.00636 19 3PY 0.00814 -0.00417 0.00040 -0.01323 0.03763 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.08108 -0.04545 -0.01970 0.07215 -0.05060 22 2S -0.98613 -0.99840 1.48163 0.60920 -0.16262 23 3PX 0.00139 0.00469 0.00039 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-0.00947 -0.03087 0.00013 0.00000 0.00000 48 3PX 0.00007 0.00013 0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21861 47 2S 0.11396 0.15083 48 3PX 0.00000 0.00000 0.00040 49 3PY 0.00000 0.00000 0.00000 0.00027 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.71065 3 2PX 0.72744 4 2PY 0.77012 5 2PZ 0.55048 6 3S 0.55671 7 3PX 0.26693 8 3PY 0.20602 9 3PZ 0.43922 10 4XX -0.00743 11 4YY -0.00228 12 4ZZ -0.02565 13 4XY 0.01432 14 4XZ 0.00000 15 4YZ 0.00493 16 2 H 1S 0.53564 17 2S 0.34993 18 3PX 0.00619 19 3PY 0.00394 20 3PZ 0.00269 21 3 H 1S 0.53565 22 2S 0.34992 23 3PX 0.00619 24 3PY 0.00394 25 3PZ 0.00269 26 4 C 1S 1.99177 27 2S 0.71065 28 2PX 0.72744 29 2PY 0.77012 30 2PZ 0.55048 31 3S 0.55671 32 3PX 0.26693 33 3PY 0.20602 34 3PZ 0.43922 35 4XX -0.00743 36 4YY -0.00228 37 4ZZ -0.02565 38 4XY 0.01432 39 4XZ 0.00000 40 4YZ 0.00493 41 5 H 1S 0.53564 42 2S 0.34993 43 3PX 0.00619 44 3PY 0.00394 45 3PZ 0.00269 46 6 H 1S 0.53565 47 2S 0.34992 48 3PX 0.00619 49 3PY 0.00394 50 3PZ 0.00269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809904 0.388013 0.388014 0.684924 -0.033810 -0.033810 2 H 0.388013 0.598203 -0.049992 -0.033810 0.005336 -0.009366 3 H 0.388014 -0.049992 0.598201 -0.033810 -0.009366 0.005336 4 C 0.684924 -0.033810 -0.033810 4.809904 0.388013 0.388014 5 H -0.033810 0.005336 -0.009366 0.388013 0.598203 -0.049992 6 H -0.033810 -0.009366 0.005336 0.388014 -0.049992 0.598201 Mulliken charges: 1 1 C -0.203234 2 H 0.101616 3 H 0.101618 4 C -0.203234 5 H 0.101616 6 H 0.101618 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): = 82.2247 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= -12.3186 YY= -11.7791 ZZ= -14.9458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6959 YY= 1.2354 ZZ= -1.9313 XY= 0.0000 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= -26.1740 YYYY= -66.5693 ZZZZ= -15.4025 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3901 XXZZ= -7.4541 YYZZ= -14.6634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.341713202254D+01 E-N=-2.482547884194D+02 KE= 7.781063303914D+01 Symmetry AG KE= 3.950454394004D+01 Symmetry BG KE= 1.991713843271D-32 Symmetry AU KE= 2.087923570763D+00 Symmetry BU KE= 3.621816552834D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184064 15.872532 2 (BU)--O -10.183148 15.887126 3 (AG)--O -0.755488 1.552316 4 (BU)--O -0.581734 1.278838 5 (BU)--O -0.459806 0.943119 6 (AG)--O -0.423705 1.279190 7 (AG)--O -0.348870 1.048235 8 (AU)--O -0.268108 1.043962 9 (BG)--V 0.017191 1.232936 10 (AG)--V 0.127717 0.894702 11 (BU)--V 0.140183 0.908624 12 (BU)--V 0.157369 1.130161 13 (AG)--V 0.245967 0.969247 14 (BU)--V 0.337417 1.107079 15 (AG)--V 0.473521 1.437159 16 (AU)--V 0.547910 1.984239 17 (BU)--V 0.552431 1.532598 18 (BG)--V 0.637255 2.264329 19 (AG)--V 0.661095 1.518749 20 (BU)--V 0.697728 2.528795 21 (BU)--V 0.832809 2.300377 22 (AG)--V 0.847341 2.724054 23 (BU)--V 0.921547 2.662599 24 (AG)--V 0.930034 2.477618 25 (BU)--V 1.102261 2.351515 26 (AG)--V 1.149953 2.081610 27 (AU)--V 1.384725 2.506669 28 (BG)--V 1.389644 2.403329 29 (AU)--V 1.534780 2.513677 30 (AG)--V 1.837013 2.967988 31 (BU)--V 1.909284 3.130513 32 (AG)--V 1.945315 3.089935 33 (BU)--V 2.035508 3.157120 34 (AG)--V 2.095877 3.038349 35 (BG)--V 2.117780 3.081982 36 (BU)--V 2.197807 3.031239 37 (AU)--V 2.383772 3.273708 38 (BG)--V 2.434674 3.336376 39 (BU)--V 2.506256 4.108407 40 (BG)--V 2.657938 3.724225 41 (AG)--V 2.667328 3.901767 42 (AU)--V 2.669421 3.650267 43 (AG)--V 2.784217 3.810605 44 (BU)--V 3.089796 4.622062 45 (AG)--V 3.167970 4.692341 46 (BU)--V 3.352513 5.099041 47 (BU)--V 3.444903 5.409878 48 (AG)--V 3.821006 5.478198 49 (AG)--V 4.184325 10.000483 50 (BU)--V 4.497740 9.556418 Total kinetic energy from orbitals= 7.781063303914D+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 0.000005870 0.003941559 0.000000000 2 1 0.006093977 -0.001913054 0.000000000 3 1 -0.006099065 -0.001910263 0.000000000 4 6 -0.000005870 -0.003941559 0.000000000 5 1 -0.006093977 0.001913054 0.000000000 6 1 0.006099065 0.001910263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099065 RMS 0.003285996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006757062 RMS 0.003669121 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 0.35786 R2 0.00000 0.35787 R3 0.00000 0.00000 0.60145 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35787 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 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.35787 0.60145 RFO step: Lambda=-1.03159344D-03 EMin= 3.05025217D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02285974 RMS(Int)= 0.00025387 Iteration 2 RMS(Cart)= 0.00026262 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00403 0.00000 0.01122 0.01122 2.05540 R2 2.04416 0.00403 0.00000 0.01124 0.01124 2.05539 R3 2.50826 0.00012 0.00000 0.00020 0.00020 2.50846 R4 2.04418 0.00403 0.00000 0.01122 0.01122 2.05540 R5 2.04416 0.00403 0.00000 0.01124 0.01124 2.05539 A1 1.97257 0.00676 0.00000 0.04196 0.04196 2.01453 A2 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A3 2.15531 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A4 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A5 2.15531 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A6 1.97257 0.00676 0.00000 0.04196 0.04196 2.01453 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 0.006757 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.032783 0.001800 NO RMS Displacement 0.022918 0.001200 NO Predicted change in Energy=-5.187813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517026 0.665687 0.000000 2 1 0 -0.597537 1.246687 0.000000 3 1 0 -2.436510 1.246695 0.000000 4 6 0 -1.517030 -0.661731 0.000000 5 1 0 -2.436519 -1.242732 0.000000 6 1 0 -0.597546 -1.242740 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087668 0.000000 3 H 1.087668 1.838974 0.000000 4 C 1.327418 2.118379 2.118380 0.000000 5 H 2.118379 3.095006 2.489427 1.087668 0.000000 6 H 2.118380 2.489427 3.095008 1.087668 1.838974 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 0.663709 0.000000 2 1 0 0.919488 1.244712 0.000000 3 1 0 -0.919486 1.244715 0.000000 4 6 0 0.000000 -0.663709 0.000000 5 1 0 -0.919488 -1.244712 0.000000 6 1 0 0.919486 -1.244715 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.2794915 30.0499456 24.9862879 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3659218657 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= 50 RedAO= T EigKep= 6.88D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\ethene_minPM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (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=1715338. 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) = -78.5937574518 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0104 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 0.000000679 0.005000028 0.000000000 2 1 0.000249273 -0.001345133 0.000000000 3 1 -0.000249541 -0.001345262 0.000000000 4 6 -0.000000679 -0.005000028 0.000000000 5 1 -0.000249273 0.001345133 0.000000000 6 1 0.000249541 0.001345262 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000028 RMS 0.001787108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309634 RMS 0.001015114 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= -6.12D-04 DEPred=-5.19D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 5.0454D-01 2.2821D-01 Trust test= 1.18D+00 RLast= 7.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36677 R2 0.00892 0.36680 R3 -0.01237 -0.01238 0.60718 R4 0.00891 0.00892 -0.01237 0.36677 R5 0.00892 0.00893 -0.01238 0.00892 0.36680 A1 0.00096 0.00096 -0.01394 0.00096 0.00096 A2 -0.00048 -0.00048 0.00697 -0.00048 -0.00048 A3 -0.00048 -0.00048 0.00697 -0.00048 -0.00048 A4 -0.00048 -0.00048 0.00697 -0.00048 -0.00048 A5 -0.00048 -0.00048 0.00697 -0.00048 -0.00048 A6 0.00096 0.00096 -0.01394 0.00096 0.00096 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 0.14619 A2 0.00690 0.15655 A3 0.00691 -0.00345 0.15655 A4 0.00690 -0.00345 -0.00345 0.15655 A5 0.00691 -0.00345 -0.00345 -0.00345 0.15655 A6 -0.01381 0.00690 0.00691 0.00690 0.00691 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 0.14619 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03050 0.03050 0.03050 0.11737 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.39072 0.61122 RFO step: Lambda=-4.74917445D-05 EMin= 3.05025217D-02 Quartic linear search produced a step of 0.23956. Iteration 1 RMS(Cart)= 0.00722277 RMS(Int)= 0.00003201 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R2 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R3 2.50846 0.00231 0.00005 0.00472 0.00477 2.51322 R4 2.05540 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R5 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 A1 2.01453 0.00174 0.01005 0.00542 0.01547 2.03001 A2 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A3 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A4 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A5 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A6 2.01453 0.00174 0.01005 0.00542 0.01547 2.03001 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 0.002310 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.011746 0.001800 NO RMS Displacement 0.007219 0.001200 NO Predicted change in Energy=-4.665488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517025 0.666948 0.000000 2 1 0 -0.593625 1.240472 0.000000 3 1 0 -2.440421 1.240479 0.000000 4 6 0 -1.517031 -0.662993 0.000000 5 1 0 -2.440431 -1.236517 0.000000 6 1 0 -0.593634 -1.236524 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087013 0.000000 3 H 1.087013 1.846796 0.000000 4 C 1.329941 2.115622 2.115622 0.000000 5 H 2.115622 3.089687 2.476996 1.087013 0.000000 6 H 2.115622 2.476996 3.089687 1.087013 1.846796 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 0.664971 0.000000 2 1 0 0.923398 1.238498 0.000000 3 1 0 -0.923399 1.238498 0.000000 4 6 0 0.000000 -0.664971 0.000000 5 1 0 -0.923398 -1.238498 0.000000 6 1 0 0.923399 -1.238498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259490 30.0892787 24.9775517 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3538237398 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= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\ethene_minPM6_jmol.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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. 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) = -78.5938075145 A.U. after 6 cycles NFock= 6 Conv=0.33D-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 -0.000000250 0.000554587 0.000000000 2 1 -0.000168860 -0.000174276 0.000000000 3 1 0.000169054 -0.000174357 0.000000000 4 6 0.000000250 -0.000554587 0.000000000 5 1 0.000168860 0.000174276 0.000000000 6 1 -0.000169054 0.000174357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554587 RMS 0.000217417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235602 RMS 0.000137549 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= -5.01D-05 DEPred=-4.67D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.2006D-02 Trust test= 1.07D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36680 R2 0.00895 0.36683 R3 -0.00812 -0.00813 0.60197 R4 0.00894 0.00895 -0.00812 0.36680 R5 0.00895 0.00896 -0.00813 0.00895 0.36683 A1 0.00546 0.00546 -0.01739 0.00546 0.00546 A2 -0.00273 -0.00273 0.00869 -0.00273 -0.00273 A3 -0.00273 -0.00273 0.00869 -0.00273 -0.00273 A4 -0.00273 -0.00273 0.00869 -0.00273 -0.00273 A5 -0.00273 -0.00273 0.00869 -0.00273 -0.00273 A6 0.00546 0.00546 -0.01739 0.00546 0.00546 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 0.14480 A2 0.00760 0.15620 A3 0.00760 -0.00380 0.15620 A4 0.00760 -0.00380 -0.00380 0.15620 A5 0.00760 -0.00380 -0.00380 -0.00380 0.15620 A6 -0.01520 0.00760 0.00760 0.00760 0.00760 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 0.14480 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03050 0.03050 0.03050 0.11140 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.39337 0.60526 RFO step: Lambda=-4.90907392D-07 EMin= 3.05025217D-02 Quartic linear search produced a step of 0.06691. Iteration 1 RMS(Cart)= 0.00047754 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R2 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R3 2.51322 0.00021 0.00032 0.00007 0.00039 2.51361 R4 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R5 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 A1 2.03001 0.00008 0.00104 -0.00015 0.00089 2.03089 A2 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A3 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A4 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A5 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A6 2.03001 0.00008 0.00104 -0.00015 0.00089 2.03089 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 0.000236 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-4.419883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.087 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.3299 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.087 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.087 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 116.3107 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.8446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8446 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8446 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8446 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.3107 -DE/DX = 0.0001 ! ! 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 -1.517025 0.666948 0.000000 2 1 0 -0.593625 1.240472 0.000000 3 1 0 -2.440421 1.240479 0.000000 4 6 0 -1.517031 -0.662993 0.000000 5 1 0 -2.440431 -1.236517 0.000000 6 1 0 -0.593634 -1.236524 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087013 0.000000 3 H 1.087013 1.846796 0.000000 4 C 1.329941 2.115622 2.115622 0.000000 5 H 2.115622 3.089687 2.476996 1.087013 0.000000 6 H 2.115622 2.476996 3.089687 1.087013 1.846796 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 0.664971 0.000000 2 1 0 0.923398 1.238498 0.000000 3 1 0 -0.923399 1.238498 0.000000 4 6 0 0.000000 -0.664971 0.000000 5 1 0 -0.923398 -1.238498 0.000000 6 1 0 0.923399 -1.238498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259490 30.0892787 24.9775517 ********************************************************************** 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) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 Alpha occ. eigenvalues -- -0.41589 -0.35168 -0.26750 Alpha virt. eigenvalues -- 0.01744 0.12234 0.14038 0.15798 0.24444 Alpha virt. eigenvalues -- 0.33146 0.47285 0.54821 0.56350 0.63741 Alpha virt. eigenvalues -- 0.65384 0.69925 0.83078 0.84434 0.91302 Alpha virt. eigenvalues -- 0.92152 1.10268 1.18811 1.38522 1.39103 Alpha virt. eigenvalues -- 1.52952 1.83755 1.88786 1.95883 2.03702 Alpha virt. eigenvalues -- 2.04303 2.12944 2.21331 2.36498 2.44547 Alpha virt. eigenvalues -- 2.50914 2.62297 2.67833 2.67908 2.75729 Alpha virt. eigenvalues -- 3.02323 3.16731 3.33694 3.46858 3.76874 Alpha virt. eigenvalues -- 4.17903 4.49551 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 1 1 C 1S 0.70179 0.70215 -0.16092 -0.12353 0.00000 2 2S 0.03433 0.03506 0.31192 0.25034 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 4 2PY 0.00033 -0.00024 -0.10542 0.16872 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00593 -0.01247 0.22627 0.22825 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11518 8 3PY -0.00064 0.00226 -0.00756 0.05973 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00676 -0.00628 -0.00963 0.00406 0.00000 11 4YY -0.00663 -0.00609 0.00519 -0.01358 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 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 -0.00033 -0.00028 0.08665 0.14821 0.15613 17 2S 0.00150 0.00139 0.02264 0.07460 0.11842 18 3PX 0.00010 0.00023 -0.00757 -0.00990 -0.00316 19 3PY -0.00001 0.00009 -0.00621 -0.00380 -0.00615 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08665 0.14821 -0.15613 22 2S 0.00150 0.00139 0.02264 0.07460 -0.11842 23 3PX -0.00010 -0.00023 0.00757 0.00990 -0.00316 24 3PY -0.00001 0.00009 -0.00621 -0.00380 0.00615 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70179 -0.70215 -0.16092 0.12353 0.00000 27 2S 0.03433 -0.03506 0.31192 -0.25034 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 29 2PY -0.00033 -0.00024 0.10542 0.16872 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00593 0.01247 0.22627 -0.22825 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11518 33 3PY 0.00064 0.00226 0.00756 0.05973 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00676 0.00628 -0.00963 -0.00406 0.00000 36 4YY -0.00663 0.00609 0.00519 0.01358 0.00000 37 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08665 -0.14821 -0.15613 42 2S 0.00150 -0.00139 0.02264 -0.07460 -0.11842 43 3PX -0.00010 0.00023 0.00757 -0.00990 -0.00316 44 3PY 0.00001 0.00009 0.00621 -0.00380 -0.00615 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08665 -0.14821 0.15613 47 2S 0.00150 -0.00139 0.02264 -0.07460 0.11842 48 3PX 0.00010 -0.00023 -0.00757 0.00990 -0.00316 49 3PY 0.00001 0.00009 0.00621 -0.00380 0.00615 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.41589 -0.35168 -0.26750 0.01744 0.12234 1 1 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 2 2S -0.03129 0.00000 0.00000 0.00000 0.12802 3 2PX 0.00000 0.30714 0.00000 0.00000 0.00000 4 2PY 0.41308 0.00000 0.00000 0.00000 0.18073 5 2PZ 0.00000 0.00000 0.40061 0.41819 0.00000 6 3S -0.00902 0.00000 0.00000 0.00000 1.37312 7 3PX 0.00000 0.10472 0.00000 0.00000 0.00000 8 3PY 0.13609 0.00000 0.00000 0.00000 0.58577 9 3PZ 0.00000 0.00000 0.28161 0.62047 0.00000 10 4XX 0.01841 0.00000 0.00000 0.00000 -0.01592 11 4YY -0.00722 0.00000 0.00000 0.00000 0.00256 12 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 13 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01741 0.02292 0.00000 16 2 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 17 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 18 3PX -0.00529 -0.00285 0.00000 0.00000 -0.00699 19 3PY 0.00441 -0.00434 0.00000 0.00000 0.00500 20 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 21 3 H 1S 0.12525 -0.19839 0.00000 0.00000 -0.03941 22 2S 0.11214 -0.20570 0.00000 0.00000 -0.97231 23 3PX 0.00529 -0.00285 0.00000 0.00000 0.00699 24 3PY 0.00441 0.00434 0.00000 0.00000 0.00500 25 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 26 4 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 27 2S -0.03129 0.00000 0.00000 0.00000 0.12802 28 2PX 0.00000 -0.30714 0.00000 0.00000 0.00000 29 2PY -0.41308 0.00000 0.00000 0.00000 -0.18073 30 2PZ 0.00000 0.00000 0.40061 -0.41819 0.00000 31 3S -0.00902 0.00000 0.00000 0.00000 1.37312 32 3PX 0.00000 -0.10472 0.00000 0.00000 0.00000 33 3PY -0.13609 0.00000 0.00000 0.00000 -0.58577 34 3PZ 0.00000 0.00000 0.28161 -0.62047 0.00000 35 4XX 0.01841 0.00000 0.00000 0.00000 -0.01592 36 4YY -0.00722 0.00000 0.00000 0.00000 0.00256 37 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 38 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.01741 0.02292 0.00000 41 5 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 42 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 43 3PX 0.00529 0.00285 0.00000 0.00000 0.00699 44 3PY -0.00441 0.00434 0.00000 0.00000 -0.00500 45 3PZ 0.00000 0.00000 0.00973 -0.01591 0.00000 46 6 H 1S 0.12525 -0.19839 0.00000 0.00000 -0.03941 47 2S 0.11214 -0.20570 0.00000 0.00000 -0.97231 48 3PX -0.00529 0.00285 0.00000 0.00000 -0.00699 49 3PY -0.00441 -0.00434 0.00000 0.00000 -0.00500 50 3PZ 0.00000 0.00000 0.00973 -0.01591 0.00000 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14038 0.15798 0.24444 0.33146 0.47285 1 1 C 1S 0.00000 -0.11432 0.00000 -0.07046 0.02165 2 2S 0.00000 0.16265 0.00000 0.03528 0.18466 3 2PX 0.30070 0.00000 0.32771 0.00000 0.00000 4 2PY 0.00000 0.11421 0.00000 -0.20012 -0.54762 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.82410 0.00000 2.92284 0.27752 7 3PX 0.70322 0.00000 1.66296 0.00000 0.00000 8 3PY 0.00000 0.10122 0.00000 -2.79239 1.03987 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00759 0.00000 0.02667 -0.01277 11 4YY 0.00000 -0.01185 0.00000 -0.01578 0.08091 12 4ZZ 0.00000 -0.00925 0.00000 -0.00953 -0.00330 13 4XY -0.02946 0.00000 0.01911 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 -0.07563 -0.05049 0.01907 0.08375 -0.06887 17 2S -0.99319 -0.99338 -1.48650 0.53806 -0.12649 18 3PX -0.00145 -0.00535 0.00039 0.01089 0.00638 19 3PY -0.00794 -0.00354 0.00017 -0.01254 0.03591 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07563 -0.05049 -0.01907 0.08375 -0.06887 22 2S 0.99320 -0.99338 1.48650 0.53805 -0.12649 23 3PX -0.00145 0.00535 0.00039 -0.01089 -0.00638 24 3PY 0.00794 -0.00354 -0.00017 -0.01254 0.03591 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.00000 0.11432 0.00000 0.07046 0.02165 27 2S 0.00000 -0.16265 0.00000 -0.03528 0.18466 28 2PX 0.30070 0.00000 -0.32771 0.00000 0.00000 29 2PY 0.00000 0.11421 0.00000 -0.20012 0.54762 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 -1.82410 0.00000 -2.92284 0.27752 32 3PX 0.70322 0.00000 -1.66296 0.00000 0.00000 33 3PY 0.00000 0.10122 0.00000 -2.79239 -1.03987 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX 0.00000 0.00759 0.00000 -0.02667 -0.01277 36 4YY 0.00000 0.01185 0.00000 0.01578 0.08091 37 4ZZ 0.00000 0.00925 0.00000 0.00953 -0.00330 38 4XY 0.02946 0.00000 0.01911 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.07563 0.05049 0.01907 -0.08375 -0.06887 42 2S 0.99319 0.99338 -1.48650 -0.53806 -0.12649 43 3PX -0.00145 -0.00535 -0.00039 0.01089 -0.00638 44 3PY -0.00794 -0.00354 -0.00017 -0.01254 -0.03591 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.07563 0.05049 -0.01907 -0.08375 -0.06887 47 2S -0.99320 0.99338 1.48650 -0.53805 -0.12649 48 3PX -0.00145 0.00535 -0.00039 -0.01089 0.00638 49 3PY 0.00794 -0.00354 0.00017 -0.01254 -0.03591 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.54821 0.56350 0.63741 0.65384 0.69925 1 1 C 1S 0.00000 0.00000 0.00000 -0.03832 -0.08694 2 2S 0.00000 0.00000 0.00000 -0.68685 0.04392 3 2PX 0.00000 -0.40479 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.02701 -0.63763 5 2PZ 0.72948 0.00000 -0.78374 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.29020 0.34275 7 3PX 0.00000 0.76911 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31542 0.78344 9 3PZ -0.65056 0.00000 1.14302 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.16530 -0.05053 11 4YY 0.00000 0.00000 0.00000 -0.08103 -0.16419 12 4ZZ 0.00000 0.00000 0.00000 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2.05377 27 2S -0.01439 0.32669 28 2PX 0.00000 0.00000 0.40315 29 2PY 0.00000 0.00000 0.00000 0.42044 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.32097 31 3S -0.02862 0.20690 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.07963 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.07645 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.12855 35 4XX -0.00124 -0.00428 0.00000 0.00000 0.00000 36 4YY -0.00130 -0.00284 0.00000 0.00000 0.00000 37 4ZZ -0.00089 -0.01202 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00205 0.03317 0.07068 0.02649 0.00000 42 2S -0.00171 0.02132 0.04604 0.01585 0.00000 43 3PX -0.00021 0.00233 0.00084 0.00142 0.00000 44 3PY -0.00008 0.00094 0.00155 0.00004 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 46 6 H 1S -0.00205 0.03317 0.07068 0.02649 0.00000 47 2S -0.00171 0.02132 0.04604 0.01585 0.00000 48 3PX -0.00021 0.00233 0.00084 0.00142 0.00000 49 3PY -0.00008 0.00094 0.00155 0.00004 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 31 32 33 34 35 31 3S 0.20714 32 3PX 0.00000 0.04847 33 3PY 0.00000 0.00000 0.04430 34 3PZ 0.00000 0.00000 0.00000 0.15861 35 4XX -0.00164 0.00000 0.00000 0.00000 0.00107 36 4YY -0.00220 0.00000 0.00000 0.00000 -0.00010 37 4ZZ -0.00777 0.00000 0.00000 0.00000 0.00015 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03957 0.03393 0.01372 0.00000 0.00151 42 2S 0.02981 0.03480 0.01201 0.00000 0.00175 43 3PX 0.00115 -0.00003 0.00028 0.00000 0.00003 44 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 45 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 46 6 H 1S 0.03957 0.03393 0.01372 0.00000 0.00151 47 2S 0.02981 0.03480 0.01201 0.00000 0.00175 48 3PX 0.00115 -0.00003 0.00028 0.00000 0.00003 49 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 36 37 38 39 40 36 4YY 0.00069 37 4ZZ 0.00010 0.00099 38 4XY 0.00000 0.00000 0.00151 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 41 5 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 42 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 43 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 44 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 46 6 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 47 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 48 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 49 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 41 42 43 44 45 41 5 H 1S 0.21779 42 2S 0.11370 0.14999 43 3PX 0.00000 0.00000 0.00040 44 3PY 0.00000 0.00000 0.00000 0.00026 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 6 H 1S -0.00052 -0.00859 0.00005 0.00000 0.00000 47 2S -0.00859 -0.02822 0.00010 0.00000 0.00000 48 3PX 0.00005 0.00010 0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21779 47 2S 0.11370 0.14999 48 3PX 0.00000 0.00000 0.00040 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71061 3 2PX 0.72455 4 2PY 0.76828 5 2PZ 0.54934 6 3S 0.56038 7 3PX 0.26547 8 3PY 0.20767 9 3PZ 0.44035 10 4XX -0.00612 11 4YY -0.00287 12 4ZZ -0.02561 13 4XY 0.01362 14 4XZ 0.00000 15 4YZ 0.00496 16 2 H 1S 0.53350 17 2S 0.35259 18 3PX 0.00627 19 3PY 0.00376 20 3PZ 0.00267 21 3 H 1S 0.53350 22 2S 0.35259 23 3PX 0.00627 24 3PY 0.00376 25 3PZ 0.00267 26 4 C 1S 1.99178 27 2S 0.71061 28 2PX 0.72455 29 2PY 0.76828 30 2PZ 0.54934 31 3S 0.56038 32 3PX 0.26547 33 3PY 0.20767 34 3PZ 0.44035 35 4XX -0.00612 36 4YY -0.00287 37 4ZZ -0.02561 38 4XY 0.01362 39 4XZ 0.00000 40 4YZ 0.00496 41 5 H 1S 0.53350 42 2S 0.35259 43 3PX 0.00627 44 3PY 0.00376 45 3PZ 0.00267 46 6 H 1S 0.53350 47 2S 0.35259 48 3PX 0.00627 49 3PY 0.00376 50 3PZ 0.00267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817386 0.388009 0.388009 0.679478 -0.035242 -0.035242 2 H 0.388009 0.596033 -0.045599 -0.035242 0.005411 -0.009810 3 H 0.388009 -0.045599 0.596033 -0.035242 -0.009810 0.005411 4 C 0.679478 -0.035242 -0.035242 4.817386 0.388009 0.388009 5 H -0.035242 0.005411 -0.009810 0.388009 0.596033 -0.045599 6 H -0.035242 -0.009810 0.005411 0.388009 -0.045599 0.596033 Mulliken charges: 1 1 C -0.202398 2 H 0.101199 3 H 0.101199 4 C -0.202398 5 H 0.101199 6 H 0.101199 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): = 82.1465 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= -12.1423 YY= -12.0253 ZZ= -14.9831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9079 YY= 1.0250 ZZ= -1.9329 XY= 0.0000 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= -26.4313 YYYY= -66.8856 ZZZZ= -15.4673 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3087 XXZZ= -7.5747 YYZZ= -14.5952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.335382373981D+01 E-N=-2.481155778264D+02 KE= 7.777939209157D+01 Symmetry AG KE= 3.948477078473D+01 Symmetry BG KE= 2.310184391912D-32 Symmetry AU KE= 2.084669943898D+00 Symmetry BU KE= 3.620995136294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184468 15.873037 2 (BU)--O -10.183569 15.887383 3 (AG)--O -0.755174 1.546838 4 (BU)--O -0.576476 1.281632 5 (BU)--O -0.463851 0.935961 6 (AG)--O -0.415892 1.277286 7 (AG)--O -0.351681 1.045225 8 (AU)--O -0.267497 1.042335 9 (BG)--V 0.017440 1.234043 10 (AG)--V 0.122339 0.901303 11 (BU)--V 0.140377 0.903651 12 (BU)--V 0.157977 1.135976 13 (AG)--V 0.244438 0.962397 14 (BU)--V 0.331461 1.097824 15 (AG)--V 0.472847 1.436048 16 (AU)--V 0.548210 1.987378 17 (BU)--V 0.563495 1.546127 18 (BG)--V 0.637414 2.262141 19 (AG)--V 0.653844 1.524538 20 (BU)--V 0.699246 2.573446 21 (BU)--V 0.830782 2.316355 22 (AG)--V 0.844339 2.723180 23 (BU)--V 0.913024 2.625136 24 (AG)--V 0.921518 2.446931 25 (BU)--V 1.102683 2.328649 26 (AG)--V 1.188109 2.128701 27 (BG)--V 1.385224 2.397145 28 (AU)--V 1.391026 2.513660 29 (AU)--V 1.529515 2.507117 30 (AG)--V 1.837548 2.965635 31 (BU)--V 1.887862 3.086408 32 (AG)--V 1.958835 3.112340 33 (BU)--V 2.037022 3.152941 34 (AG)--V 2.043028 2.991247 35 (BG)--V 2.129439 3.085467 36 (BU)--V 2.213308 3.059677 37 (AU)--V 2.364980 3.246795 38 (BG)--V 2.445467 3.348943 39 (BU)--V 2.509138 4.093720 40 (BG)--V 2.622968 3.691321 41 (AU)--V 2.678326 3.660547 42 (AG)--V 2.679083 3.923670 43 (AG)--V 2.757288 3.780018 44 (BU)--V 3.023228 4.516378 45 (AG)--V 3.167313 4.650446 46 (BU)--V 3.336936 5.072287 47 (BU)--V 3.468577 5.490011 48 (AG)--V 3.768735 5.396393 49 (AG)--V 4.179030 10.000895 50 (BU)--V 4.495510 9.540201 Total kinetic energy from orbitals= 7.777939209157D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C2H4|XP715|06-Ma r-2018|0||# opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.5170 25182,0.6669483198,0.|H,-0.5936249672,1.2404721335,0.|H,-2.4404214158, 1.2404791685,0.|C,-1.517030518,-0.6629929798,0.|H,-2.4404307328,-1.236 5167935,0.|H,-0.5936342842,-1.2365238285,0.||Version=EM64W-G09RevD.01| State=1-AG|HF=-78.5938075|RMSD=3.320e-009|RMSF=2.174e-004|Dipole=0.,0. ,0.|Quadrupole=0.6749949,0.7620532,-1.4370481,0.0000013,0.,0.|PG=C02H [SGH(C2H4)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS 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 Tue Mar 06 11:38:34 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\ethene_minPM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.517025182,0.6669483198,0. H,0,-0.5936249672,1.2404721335,0. H,0,-2.4404214158,1.2404791685,0. C,0,-1.517030518,-0.6629929798,0. H,0,-2.4404307328,-1.2365167935,0. H,0,-0.5936342842,-1.2365238285,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3299 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.087 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3107 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8446 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8446 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8446 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8446 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.3107 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 -1.517025 0.666948 0.000000 2 1 0 -0.593625 1.240472 0.000000 3 1 0 -2.440421 1.240479 0.000000 4 6 0 -1.517031 -0.662993 0.000000 5 1 0 -2.440431 -1.236517 0.000000 6 1 0 -0.593634 -1.236524 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087013 0.000000 3 H 1.087013 1.846796 0.000000 4 C 1.329941 2.115622 2.115622 0.000000 5 H 2.115622 3.089687 2.476996 1.087013 0.000000 6 H 2.115622 2.476996 3.089687 1.087013 1.846796 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 0.664971 0.000000 2 1 0 0.923398 1.238498 0.000000 3 1 0 -0.923399 1.238498 0.000000 4 6 0 0.000000 -0.664971 0.000000 5 1 0 -0.923398 -1.238498 0.000000 6 1 0 0.923399 -1.238498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259490 30.0892787 24.9775517 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.256612414464 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 1.256612414464 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 1.256612414464 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.256612414464 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.744969168665 2.340422354290 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 1.744969168665 2.340422354290 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 1.744969168665 2.340422354290 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 -1.744970342524 2.340421646143 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 -1.744970342524 2.340421646143 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 -1.744970342524 2.340421646143 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 0.000000000000 -1.256612414464 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 12 SP 3 bf 27 - 30 0.000000000000 -1.256612414464 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 13 SP 1 bf 31 - 34 0.000000000000 -1.256612414464 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 0.000000000000 -1.256612414464 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -1.744969168665 -2.340422354290 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -1.744969168665 -2.340422354290 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -1.744969168665 -2.340422354290 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 1.744970342524 -2.340421646143 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 1.744970342524 -2.340421646143 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 1.744970342524 -2.340421646143 0.000000000000 0.1100000000D+01 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3538237398 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= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\ethene_minPM6_jmol.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) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. 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) = -78.5938075145 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 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=1687817. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 3.18D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 7.01D+00 1.03D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 9.96D-02 1.02D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 4.22D-04 9.55D-03. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 2.73D-06 4.78D-04. 6 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 2.38D-09 1.47D-05. 1 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.03D-12 4.69D-07. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 2.47D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 20.23 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) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 Alpha occ. eigenvalues -- -0.41589 -0.35168 -0.26750 Alpha virt. eigenvalues -- 0.01744 0.12234 0.14038 0.15798 0.24444 Alpha virt. eigenvalues -- 0.33146 0.47285 0.54821 0.56350 0.63741 Alpha virt. eigenvalues -- 0.65384 0.69925 0.83078 0.84434 0.91302 Alpha virt. eigenvalues -- 0.92152 1.10268 1.18811 1.38522 1.39103 Alpha virt. eigenvalues -- 1.52952 1.83755 1.88786 1.95883 2.03702 Alpha virt. eigenvalues -- 2.04303 2.12944 2.21331 2.36498 2.44547 Alpha virt. eigenvalues -- 2.50914 2.62297 2.67833 2.67908 2.75729 Alpha virt. eigenvalues -- 3.02323 3.16731 3.33694 3.46858 3.76874 Alpha virt. eigenvalues -- 4.17903 4.49551 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 1 1 C 1S 0.70179 0.70215 -0.16092 -0.12353 0.00000 2 2S 0.03433 0.03506 0.31192 0.25034 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 4 2PY 0.00033 -0.00024 -0.10542 0.16872 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00593 -0.01247 0.22627 0.22825 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11518 8 3PY -0.00064 0.00226 -0.00756 0.05973 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00676 -0.00628 -0.00963 0.00406 0.00000 11 4YY -0.00663 -0.00609 0.00519 -0.01358 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 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 -0.00033 -0.00028 0.08665 0.14821 0.15613 17 2S 0.00150 0.00139 0.02264 0.07460 0.11842 18 3PX 0.00010 0.00023 -0.00757 -0.00990 -0.00316 19 3PY -0.00001 0.00009 -0.00621 -0.00380 -0.00615 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08665 0.14821 -0.15613 22 2S 0.00150 0.00139 0.02264 0.07460 -0.11842 23 3PX -0.00010 -0.00023 0.00757 0.00990 -0.00316 24 3PY -0.00001 0.00009 -0.00621 -0.00380 0.00615 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70179 -0.70215 -0.16092 0.12353 0.00000 27 2S 0.03433 -0.03506 0.31192 -0.25034 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 29 2PY -0.00033 -0.00024 0.10542 0.16872 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00593 0.01247 0.22627 -0.22825 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11518 33 3PY 0.00064 0.00226 0.00756 0.05973 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00676 0.00628 -0.00963 -0.00406 0.00000 36 4YY -0.00663 0.00609 0.00519 0.01358 0.00000 37 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08665 -0.14821 -0.15613 42 2S 0.00150 -0.00139 0.02264 -0.07460 -0.11842 43 3PX -0.00010 0.00023 0.00757 -0.00990 -0.00316 44 3PY 0.00001 0.00009 0.00621 -0.00380 -0.00615 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08665 -0.14821 0.15613 47 2S 0.00150 -0.00139 0.02264 -0.07460 0.11842 48 3PX 0.00010 -0.00023 -0.00757 0.00990 -0.00316 49 3PY 0.00001 0.00009 0.00621 -0.00380 0.00615 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.41589 -0.35168 -0.26750 0.01744 0.12234 1 1 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 2 2S -0.03129 0.00000 0.00000 0.00000 0.12802 3 2PX 0.00000 0.30714 0.00000 0.00000 0.00000 4 2PY 0.41308 0.00000 0.00000 0.00000 0.18073 5 2PZ 0.00000 0.00000 0.40061 0.41819 0.00000 6 3S -0.00902 0.00000 0.00000 0.00000 1.37312 7 3PX 0.00000 0.10472 0.00000 0.00000 0.00000 8 3PY 0.13609 0.00000 0.00000 0.00000 0.58577 9 3PZ 0.00000 0.00000 0.28161 0.62047 0.00000 10 4XX 0.01841 0.00000 0.00000 0.00000 -0.01592 11 4YY -0.00722 0.00000 0.00000 0.00000 0.00256 12 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 13 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01741 0.02292 0.00000 16 2 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 17 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 18 3PX -0.00529 -0.00285 0.00000 0.00000 -0.00699 19 3PY 0.00441 -0.00434 0.00000 0.00000 0.00500 20 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 21 3 H 1S 0.12525 -0.19839 0.00000 0.00000 -0.03941 22 2S 0.11214 -0.20570 0.00000 0.00000 -0.97231 23 3PX 0.00529 -0.00285 0.00000 0.00000 0.00699 24 3PY 0.00441 0.00434 0.00000 0.00000 0.00500 25 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 26 4 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 27 2S -0.03129 0.00000 0.00000 0.00000 0.12802 28 2PX 0.00000 -0.30714 0.00000 0.00000 0.00000 29 2PY -0.41308 0.00000 0.00000 0.00000 -0.18073 30 2PZ 0.00000 0.00000 0.40061 -0.41819 0.00000 31 3S -0.00902 0.00000 0.00000 0.00000 1.37312 32 3PX 0.00000 -0.10472 0.00000 0.00000 0.00000 33 3PY -0.13609 0.00000 0.00000 0.00000 -0.58577 34 3PZ 0.00000 0.00000 0.28161 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0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21779 47 2S 0.11370 0.14999 48 3PX 0.00000 0.00000 0.00040 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71061 3 2PX 0.72455 4 2PY 0.76828 5 2PZ 0.54934 6 3S 0.56038 7 3PX 0.26547 8 3PY 0.20767 9 3PZ 0.44035 10 4XX -0.00612 11 4YY -0.00287 12 4ZZ -0.02561 13 4XY 0.01362 14 4XZ 0.00000 15 4YZ 0.00496 16 2 H 1S 0.53350 17 2S 0.35259 18 3PX 0.00627 19 3PY 0.00376 20 3PZ 0.00267 21 3 H 1S 0.53350 22 2S 0.35259 23 3PX 0.00627 24 3PY 0.00376 25 3PZ 0.00267 26 4 C 1S 1.99178 27 2S 0.71061 28 2PX 0.72455 29 2PY 0.76828 30 2PZ 0.54934 31 3S 0.56038 32 3PX 0.26547 33 3PY 0.20767 34 3PZ 0.44035 35 4XX -0.00612 36 4YY -0.00287 37 4ZZ -0.02561 38 4XY 0.01362 39 4XZ 0.00000 40 4YZ 0.00496 41 5 H 1S 0.53350 42 2S 0.35259 43 3PX 0.00627 44 3PY 0.00376 45 3PZ 0.00267 46 6 H 1S 0.53350 47 2S 0.35259 48 3PX 0.00627 49 3PY 0.00376 50 3PZ 0.00267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817386 0.388009 0.388009 0.679478 -0.035242 -0.035242 2 H 0.388009 0.596033 -0.045599 -0.035242 0.005411 -0.009810 3 H 0.388009 -0.045599 0.596033 -0.035242 -0.009810 0.005411 4 C 0.679478 -0.035242 -0.035242 4.817386 0.388009 0.388009 5 H -0.035242 0.005411 -0.009810 0.388009 0.596033 -0.045599 6 H -0.035242 -0.009810 0.005411 0.388009 -0.045599 0.596033 Mulliken charges: 1 1 C -0.202398 2 H 0.101199 3 H 0.101199 4 C -0.202398 5 H 0.101199 6 H 0.101199 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 -0.042221 2 H 0.021111 3 H 0.021111 4 C -0.042221 5 H 0.021111 6 H 0.021111 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): = 82.1465 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= -12.1423 YY= -12.0253 ZZ= -14.9831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9079 YY= 1.0250 ZZ= -1.9329 XY= 0.0000 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= -26.4313 YYYY= -66.8856 ZZZZ= -15.4673 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3087 XXZZ= -7.5747 YYZZ= -14.5952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.335382373981D+01 E-N=-2.481155778389D+02 KE= 7.777939210259D+01 Symmetry AG KE= 3.948477079518D+01 Symmetry BG KE= 7.578805209589D-33 Symmetry AU KE= 2.084669937967D+00 Symmetry BU KE= 3.620995136944D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184468 15.873037 2 (BU)--O -10.183569 15.887383 3 (AG)--O -0.755174 1.546838 4 (BU)--O -0.576476 1.281632 5 (BU)--O -0.463851 0.935961 6 (AG)--O -0.415892 1.277286 7 (AG)--O -0.351681 1.045225 8 (AU)--O -0.267497 1.042335 9 (BG)--V 0.017440 1.234043 10 (AG)--V 0.122339 0.901303 11 (BU)--V 0.140377 0.903651 12 (BU)--V 0.157977 1.135976 13 (AG)--V 0.244438 0.962397 14 (BU)--V 0.331461 1.097824 15 (AG)--V 0.472847 1.436048 16 (AU)--V 0.548210 1.987378 17 (BU)--V 0.563495 1.546127 18 (BG)--V 0.637414 2.262141 19 (AG)--V 0.653844 1.524538 20 (BU)--V 0.699246 2.573446 21 (BU)--V 0.830782 2.316355 22 (AG)--V 0.844339 2.723180 23 (BU)--V 0.913024 2.625136 24 (AG)--V 0.921518 2.446931 25 (BU)--V 1.102683 2.328649 26 (AG)--V 1.188109 2.128701 27 (BG)--V 1.385224 2.397145 28 (AU)--V 1.391026 2.513660 29 (AU)--V 1.529515 2.507117 30 (AG)--V 1.837548 2.965635 31 (BU)--V 1.887862 3.086408 32 (AG)--V 1.958835 3.112340 33 (BU)--V 2.037022 3.152941 34 (AG)--V 2.043028 2.991247 35 (BG)--V 2.129439 3.085467 36 (BU)--V 2.213308 3.059677 37 (AU)--V 2.364980 3.246795 38 (BG)--V 2.445467 3.348943 39 (BU)--V 2.509138 4.093720 40 (BG)--V 2.622968 3.691321 41 (AU)--V 2.678326 3.660547 42 (AG)--V 2.679083 3.923670 43 (AG)--V 2.757288 3.780018 44 (BU)--V 3.023228 4.516378 45 (AG)--V 3.167313 4.650446 46 (BU)--V 3.336936 5.072287 47 (BU)--V 3.468577 5.490011 48 (AG)--V 3.768735 5.396393 49 (AG)--V 4.179030 10.000895 50 (BU)--V 4.495510 9.540201 Total kinetic energy from orbitals= 7.777939210259D+01 Exact polarizability: 20.707 0.000 31.086 0.000 0.000 8.899 Approx polarizability: 25.791 0.000 47.461 0.000 0.000 11.743 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 --- 0.0004 0.0006 0.0013 9.8894 23.3012 51.7928 Low frequencies --- 832.9127 962.7022 978.5891 Diagonal vibrational polarizability: 0.1049610 0.1144401 2.2246881 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 -- 832.9127 962.7011 978.5891 Red. masses -- 1.0427 1.5206 1.1607 Frc consts -- 0.4262 0.8303 0.6549 IR Inten -- 0.6594 0.0000 79.1656 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 -- 1070.4665 1241.9195 1388.9946 Red. masses -- 1.0078 1.5266 1.2140 Frc consts -- 0.6804 1.3872 1.3799 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 -- 1483.9021 1716.1502 3141.7728 Red. masses -- 1.1120 3.1869 1.0477 Frc consts -- 1.4426 5.5300 6.0933 IR Inten -- 5.5447 0.0000 17.1203 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 -0.23 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.23 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 0.23 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.23 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3157.5706 3216.9740 3242.9457 Red. masses -- 1.0749 1.1145 1.1176 Frc consts -- 6.3146 6.7958 6.9251 IR Inten -- 0.0000 0.0000 31.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 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 -0.06 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 -- 12.27498 59.97954 72.25453 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) 7.05612 1.44406 1.19873 Rotational constants (GHZ): 147.02595 30.08928 24.97755 Zero-point vibrational energy 134190.5 (Joules/Mol) 32.07230 (Kcal/Mol) Vibrational temperatures: 1198.37 1385.11 1407.97 1540.16 1786.84 (Kelvin) 1998.45 2135.00 2469.15 4520.30 4543.03 4628.50 4665.87 Zero-point correction= 0.051110 (Hartree/Particle) Thermal correction to Energy= 0.054152 Thermal correction to Enthalpy= 0.055096 Thermal correction to Gibbs Free Energy= 0.029582 Sum of electronic and zero-point Energies= -78.542697 Sum of electronic and thermal Energies= -78.539655 Sum of electronic and thermal Enthalpies= -78.538711 Sum of electronic and thermal Free Energies= -78.564225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.981 8.090 53.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.238 Vibrational 32.204 2.128 0.534 Q Log10(Q) Ln(Q) Total Bot 0.247200D-13 -13.606952 -31.331165 Total V=0 0.798321D+10 9.902177 22.800606 Vib (Bot) 0.324614D-23 -23.488633 -54.084577 Vib (V=0) 0.104833D+01 0.020496 0.047194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130545D+04 3.115761 7.174305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000250 0.000554584 0.000000000 2 1 -0.000168860 -0.000174276 0.000000000 3 1 0.000169053 -0.000174357 0.000000000 4 6 0.000000250 -0.000554584 0.000000000 5 1 0.000168860 0.000174276 0.000000000 6 1 -0.000169053 0.000174357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554584 RMS 0.000217416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235602 RMS 0.000137548 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 0.35901 R2 0.00201 0.35901 R3 0.00648 0.00648 0.64972 R4 -0.00047 0.00069 0.00648 0.35901 R5 0.00069 -0.00047 0.00648 0.00201 0.35901 A1 0.00704 0.00704 -0.02127 -0.00099 -0.00099 A2 0.00461 -0.01166 0.01064 0.00441 -0.00342 A3 -0.01166 0.00461 0.01064 -0.00342 0.00441 A4 0.00441 -0.00342 0.01064 0.00461 -0.01166 A5 -0.00342 0.00441 0.01064 -0.01166 0.00461 A6 -0.00099 -0.00099 -0.02127 0.00704 0.00704 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 0.07347 A2 -0.03673 0.08151 A3 -0.03673 -0.04478 0.08151 A4 -0.00143 0.01048 -0.00905 0.08151 A5 -0.00143 -0.00905 0.01048 -0.04478 0.08151 A6 0.00286 -0.00143 -0.00143 -0.03673 -0.03673 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 0.07347 D1 0.00000 0.03200 D2 0.00000 0.00830 0.02523 D3 0.00000 0.00830 -0.00864 0.02523 D4 0.00000 -0.01540 0.00830 0.00830 0.03200 ITU= 0 Eigenvalues --- 0.03320 0.03387 0.04740 0.10515 0.10648 Eigenvalues --- 0.11145 0.14309 0.35844 0.35857 0.36125 Eigenvalues --- 0.36156 0.65276 Angle between quadratic step and forces= 31.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047117 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R2 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R3 2.51322 0.00021 0.00000 0.00043 0.00043 2.51365 R4 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R5 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 A1 2.03001 0.00008 0.00000 0.00086 0.00086 2.03086 A2 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A3 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A4 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A5 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A6 2.03001 0.00008 0.00000 0.00086 0.00086 2.03086 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 0.000236 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-4.685876D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.087 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.3299 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.087 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.087 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 116.3107 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.8446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8446 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8446 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8446 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.3107 -DE/DX = 0.0001 ! ! 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-270|Freq|RB3LYP|6-31G(d,p)|C2H4|XP715|06-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,-1.517025182,0.6669483198,0.|H, -0.5936249672,1.2404721335,0.|H,-2.4404214158,1.2404791685,0.|C,-1.517 030518,-0.6629929798,0.|H,-2.4404307328,-1.2365167935,0.|H,-0.59363428 42,-1.2365238285,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.593807 5|RMSD=2.413e-010|RMSF=2.174e-004|ZeroPoint=0.0511105|Thermal=0.054152 2|Dipole=0.,0.,0.|DipoleDeriv=0.1309184,-0.0000007,0.,-0.0000007,0.007 127,0.,0.,0.,-0.2647094,-0.0654596,-0.0764384,0.,-0.0564209,-0.0035629 ,0.,0.,0.,0.1323547,-0.0654588,0.0764391,0.,0.0564216,-0.0035641,0.,0. ,0.,0.1323547,0.1309184,-0.0000007,0.,-0.0000007,0.007127,0.,0.,0.,-0. 2647094,-0.0654596,-0.0764384,0.,-0.0564209,-0.0035629,0.,0.,0.,0.1323 547,-0.0654588,0.0764391,0.,0.0564216,-0.0035641,0.,0.,0.,0.1323547|Po lar=20.7066267,0.0000363,31.0856318,0.,0.,8.8987174|PG=C02H [SGH(C2H4) ]|NImag=0||0.63710998,0.00000142,0.87901656,0.,0.,0.10844391,-0.265669 04,-0.12476207,0.,0.27526267,-0.12098735,-0.13125974,0.,0.13605541,0.1 3800473,0.,0.,-0.03641420,0.,0.,0.02436654,-0.26566671,0.12476269,0.,- 0.01635084,0.01398413,0.,0.27526015,0.12098798,-0.13126143,0.,-0.01398 392,0.00986806,0.,-0.13605608,0.13800663,0.,0.,-0.03641430,0.,0.,0.002 46335,0.,0.,0.02436663,-0.11336851,-0.00000194,0.,0.00379704,-0.029957 29,0.,0.00379724,0.02995717,0.,0.63710998,-0.00000194,-0.59039624,0.,0 .00206616,-0.01304946,0.,-0.00206627,-0.01304969,0.,0.00000142,0.87901 656,0.,0.,-0.04590140,0.,0.,0.00514299,0.,0.,0.00514300,0.,0.,0.108443 91,0.00379704,0.00206616,0.,0.00162317,0.00076476,0.,0.00133699,-0.000 14034,0.,-0.26566904,-0.12476207,0.,0.27526267,-0.02995729,-0.01304946 ,0.,0.00076476,-0.00499821,0.,0.00014034,0.00143463,0.,-0.12098735,-0. 13125974,0.,0.13605541,0.13800473,0.,0.,0.00514299,0.,0.,0.01312112,0. ,0.,-0.00867980,0.,0.,-0.03641420,0.,0.,0.02436654,0.00379724,-0.00206 627,0.,0.00133699,0.00014034,0.,0.00162317,-0.00076481,0.,-0.26566671, 0.12476269,0.,-0.01635084,0.01398413,0.,0.27526015,0.02995717,-0.01304 969,0.,-0.00014034,0.00143463,0.,-0.00076481,-0.00499820,0.,0.12098798 ,-0.13126143,0.,-0.01398392,0.00986806,0.,-0.13605608,0.13800663,0.,0. ,0.00514300,0.,0.,-0.00867980,0.,0.,0.01312112,0.,0.,-0.03641430,0.,0. ,0.00246335,0.,0.,0.02436663||0.00000025,-0.00055458,0.,0.00016886,0.0 0017428,0.,-0.00016905,0.00017436,0.,-0.00000025,0.00055458,0.,-0.0001 6886,-0.00017428,0.,0.00016905,-0.00017436,0.|||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 11:38:44 2018.