Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-ethene. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8022 0.23077 0. H -1.90005 0.82766 0. H -3.70433 0.82766 0. C -2.8022 -1.09654 0. H -3.70434 -1.69343 0. H -1.90006 -1.69343 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 -2.802198 0.230769 0.000000 2 1 0 -1.900051 0.827655 0.000000 3 1 0 -3.704332 0.827659 0.000000 4 6 0 -2.802198 -1.096545 0.000000 5 1 0 -3.704345 -1.693431 0.000000 6 1 0 -1.900064 -1.693435 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) (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 H3 Shell 7 S 3 bf 18 - 18 -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 8 S 1 bf 19 - 19 -1.704786195165 2.382088607631 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 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 10 SP 3 bf 21 - 24 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 11 SP 1 bf 25 - 28 0.000000000000 -1.254129976172 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 -1.254129976172 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -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 14 S 1 bf 36 - 36 -1.704810761604 -2.382081048726 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 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 16 S 1 bf 38 - 38 1.704786195165 -2.382088607631 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4171320225 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= 38 RedAO= T EigKep= 7.69D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1163675. 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) = -78.5867891068 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18361 -10.18269 -0.75532 -0.58255 -0.46086 Alpha occ. eigenvalues -- -0.42426 -0.35038 -0.26738 Alpha virt. eigenvalues -- 0.01882 0.12774 0.14020 0.15725 0.24576 Alpha virt. eigenvalues -- 0.33876 0.48141 0.54806 0.55654 0.63728 Alpha virt. eigenvalues -- 0.66258 0.69807 0.84930 0.87493 0.94308 Alpha virt. eigenvalues -- 0.95225 1.10505 1.17909 1.46153 1.54481 Alpha virt. eigenvalues -- 1.83517 1.88778 2.00345 2.08203 2.27069 Alpha virt. eigenvalues -- 2.38729 2.70846 2.74989 4.10068 4.24787 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18361 -10.18269 -0.75532 -0.58255 -0.46086 1 1 C 1S 0.70177 0.70213 -0.16088 -0.12253 0.00000 2 2S 0.03443 0.03523 0.31092 0.24610 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33298 4 2PY 0.00032 -0.00033 -0.09807 0.17406 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00609 -0.01228 0.23374 0.22509 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12168 8 3PY -0.00080 0.00186 -0.00277 0.07155 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00686 -0.00658 -0.00081 0.01262 0.00000 11 4YY -0.00668 -0.00626 0.00849 -0.00657 0.00000 12 4ZZ -0.00703 -0.00685 -0.01674 -0.01142 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00660 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00029 -0.00019 0.08469 0.14647 0.15493 17 2S 0.00160 0.00157 0.01704 0.06437 0.11333 18 3 H 1S -0.00029 -0.00019 0.08469 0.14648 -0.15492 19 2S 0.00160 0.00157 0.01704 0.06437 -0.11333 20 4 C 1S 0.70177 -0.70213 -0.16088 0.12253 0.00000 21 2S 0.03443 -0.03523 0.31092 -0.24610 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33298 23 2PY -0.00032 -0.00033 0.09807 0.17406 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00609 0.01228 0.23374 -0.22509 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12168 27 3PY 0.00080 0.00186 0.00277 0.07155 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00686 0.00658 -0.00081 -0.01262 0.00000 30 4YY -0.00668 0.00626 0.00849 0.00657 0.00000 31 4ZZ -0.00703 0.00685 -0.01674 0.01142 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00660 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00029 0.00019 0.08469 -0.14647 -0.15493 36 2S 0.00160 -0.00157 0.01704 -0.06437 -0.11333 37 6 H 1S -0.00029 0.00019 0.08469 -0.14648 0.15492 38 2S 0.00160 -0.00157 0.01704 -0.06437 0.11333 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.42426 -0.35038 -0.26738 0.01882 0.12774 1 1 C 1S 0.01558 0.00000 0.00000 0.00000 -0.08092 2 2S -0.03389 0.00000 0.00000 0.00000 0.12526 3 2PX -0.00001 0.30971 0.00000 0.00000 0.00000 4 2PY 0.41380 0.00001 0.00000 0.00000 0.18620 5 2PZ 0.00000 0.00000 0.40200 0.41843 0.00000 6 3S -0.00586 0.00000 0.00000 0.00000 1.42219 7 3PX 0.00000 0.11761 0.00000 0.00000 0.00001 8 3PY 0.13797 0.00000 0.00000 0.00000 0.62142 9 3PZ 0.00000 0.00000 0.28369 0.63439 0.00000 10 4XX 0.01850 0.00000 0.00000 0.00000 -0.01288 11 4YY -0.00447 0.00000 0.00000 0.00000 0.00442 12 4ZZ 0.00048 0.00000 0.00000 0.00000 -0.00385 13 4XY 0.00000 0.03134 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01591 0.02573 0.00000 16 2 H 1S 0.12578 0.19728 0.00000 0.00000 -0.03423 17 2S 0.10598 0.19901 0.00000 0.00000 -1.00748 18 3 H 1S 0.12579 -0.19727 0.00000 0.00000 -0.03423 19 2S 0.10599 -0.19900 0.00000 0.00000 -1.00748 20 4 C 1S 0.01558 0.00000 0.00000 0.00000 -0.08092 21 2S -0.03389 0.00000 0.00000 0.00000 0.12526 22 2PX 0.00001 -0.30971 0.00000 0.00000 0.00000 23 2PY -0.41380 -0.00001 0.00000 0.00000 -0.18620 24 2PZ 0.00000 0.00000 0.40200 -0.41843 0.00000 25 3S -0.00586 0.00000 0.00000 0.00000 1.42219 26 3PX 0.00000 -0.11761 0.00000 0.00000 -0.00001 27 3PY -0.13797 0.00000 0.00000 0.00000 -0.62142 28 3PZ 0.00000 0.00000 0.28369 -0.63439 0.00000 29 4XX 0.01850 0.00000 0.00000 0.00000 -0.01288 30 4YY -0.00447 0.00000 0.00000 0.00000 0.00442 31 4ZZ 0.00048 0.00000 0.00000 0.00000 -0.00385 32 4XY 0.00000 0.03134 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01591 0.02573 0.00000 35 5 H 1S 0.12578 0.19728 0.00000 0.00000 -0.03423 36 2S 0.10598 0.19901 0.00000 0.00000 -1.00748 37 6 H 1S 0.12579 -0.19727 0.00000 0.00000 -0.03423 38 2S 0.10599 -0.19900 0.00000 0.00000 -1.00748 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14020 0.15725 0.24576 0.33876 0.48141 1 1 C 1S 0.00001 -0.11474 0.00000 -0.07169 0.02032 2 2S -0.00001 0.16115 0.00000 0.03263 0.22357 3 2PX -0.30286 -0.00002 0.33111 0.00000 -0.00001 4 2PY -0.00001 0.11252 0.00000 -0.20192 -0.56003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00010 1.84264 -0.00003 3.02604 0.28459 7 3PX -0.69415 -0.00005 1.63543 0.00001 0.00000 8 3PY -0.00001 0.11849 -0.00001 -2.96345 1.07966 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00120 0.00000 0.02463 -0.03263 11 4YY 0.00000 -0.00955 0.00000 -0.02143 0.08074 12 4ZZ 0.00000 -0.01003 0.00000 -0.00884 -0.00424 13 4XY 0.02771 0.00000 0.01990 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 0.08242 -0.04721 0.01913 0.07244 -0.04858 17 2S 0.99336 -1.00266 -1.47908 0.62325 -0.16064 18 3 H 1S -0.08241 -0.04722 -0.01913 0.07244 -0.04858 19 2S -0.99324 -1.00280 1.47912 0.62328 -0.16065 20 4 C 1S -0.00001 0.11474 0.00000 0.07169 0.02032 21 2S 0.00001 -0.16115 0.00000 -0.03263 0.22357 22 2PX -0.30286 -0.00002 -0.33111 0.00000 0.00001 23 2PY -0.00001 0.11252 0.00000 -0.20192 0.56003 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00010 -1.84264 -0.00003 -3.02604 0.28459 26 3PX -0.69415 -0.00005 -1.63543 0.00001 0.00000 27 3PY -0.00001 0.11849 0.00001 -2.96345 -1.07966 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00120 0.00000 -0.02463 -0.03263 30 4YY 0.00000 0.00955 0.00000 0.02143 0.08074 31 4ZZ 0.00000 0.01003 0.00000 0.00884 -0.00424 32 4XY -0.02771 0.00000 0.01990 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.08242 0.04721 0.01913 -0.07244 -0.04858 36 2S -0.99336 1.00266 -1.47908 -0.62325 -0.16064 37 6 H 1S 0.08241 0.04722 -0.01913 -0.07244 -0.04858 38 2S 0.99324 1.00280 1.47912 -0.62328 -0.16065 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.54806 0.55654 0.63728 0.66258 0.69807 1 1 C 1S 0.00000 0.00000 0.00000 -0.03759 -0.08712 2 2S 0.00000 0.00000 0.00000 -0.71836 0.03336 3 2PX 0.00000 -0.40952 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00001 0.00000 -0.00370 -0.62319 5 2PZ 0.72899 0.00000 -0.78469 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.47421 0.32551 7 3PX 0.00000 0.74218 0.00000 -0.00002 0.00001 8 3PY 0.00000 -0.00003 0.00000 0.45706 0.87589 9 3PZ -0.65003 0.00000 1.14081 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.15011 -0.04179 11 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0.16096 29 4XX 0.00000 -0.00690 0.00000 0.00118 30 4YY 0.00000 0.00223 0.00000 -0.00017 0.00044 31 4ZZ 0.00000 0.00142 0.00000 -0.00006 0.00004 32 4XY -0.00898 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00903 0.00000 0.00000 35 5 H 1S -0.08410 -0.05520 0.00000 0.00822 -0.00160 36 2S -0.07439 -0.03837 0.00000 0.00548 -0.00155 37 6 H 1S 0.08410 -0.05520 0.00000 0.00822 -0.00160 38 2S 0.07439 -0.03836 0.00000 0.00548 -0.00155 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00205 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00051 35 5 H 1S -0.00605 0.01441 0.00000 0.00000 0.21474 36 2S -0.00198 0.01397 0.00000 0.00000 0.16204 37 6 H 1S -0.00605 -0.01441 0.00000 0.00000 -0.03693 38 2S -0.00198 -0.01397 0.00000 0.00000 -0.06523 36 37 38 36 2S 0.13624 37 6 H 1S -0.06523 0.21474 38 2S -0.07355 0.16204 0.13623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05320 2 2S -0.01394 0.32162 3 2PX 0.00000 0.00000 0.41359 4 2PY 0.00000 0.00000 0.00000 0.42229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32320 6 3S -0.02881 0.20733 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08767 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07956 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12995 10 4XX -0.00167 0.00250 0.00000 0.00000 0.00000 11 4YY -0.00154 0.00103 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01209 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00203 0.03241 0.07041 0.02862 0.00000 17 2S -0.00126 0.01695 0.04407 0.01567 0.00000 18 3 H 1S -0.00203 0.03241 0.07041 0.02863 0.00000 19 2S -0.00126 0.01695 0.04407 0.01567 0.00000 20 4 C 1S 0.00000 -0.00089 0.00000 -0.00403 0.00000 21 2S -0.00089 0.01581 0.00000 0.05100 0.00000 22 2PX 0.00000 0.00000 0.00365 0.00000 0.00000 23 2PY -0.00403 0.05100 0.00000 0.10234 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03944 25 3S -0.00076 0.01300 0.00000 0.03302 0.00000 26 3PX 0.00000 0.00000 0.00203 0.00000 0.00000 27 3PY -0.00250 0.02635 0.00000 0.01467 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05665 29 4XX 0.00000 -0.00078 0.00000 -0.00164 0.00000 30 4YY -0.00029 0.00304 0.00000 0.00130 0.00000 31 4ZZ 0.00000 -0.00047 0.00000 -0.00114 0.00000 32 4XY 0.00000 0.00000 0.00289 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00246 35 5 H 1S 0.00000 -0.00023 -0.00014 -0.00058 0.00000 36 2S 0.00020 -0.00314 -0.00233 -0.00643 0.00000 37 6 H 1S 0.00000 -0.00023 -0.00014 -0.00058 0.00000 38 2S 0.00020 -0.00314 -0.00233 -0.00643 0.00000 6 7 8 9 10 6 3S 0.21105 7 3PX 0.00000 0.05727 8 3PY 0.00000 0.00000 0.04833 9 3PZ 0.00000 0.00000 0.00000 0.16096 10 4XX 0.00336 0.00000 0.00000 0.00000 0.00118 11 4YY 0.00082 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00801 0.00000 0.00000 0.00000 -0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03958 0.03616 0.01570 0.00000 0.00295 17 2S 0.02525 0.03606 0.01231 0.00000 0.00225 18 3 H 1S 0.03958 0.03616 0.01570 0.00000 0.00295 19 2S 0.02525 0.03606 0.01231 0.00000 0.00225 20 4 C 1S -0.00076 0.00000 -0.00250 0.00000 0.00000 21 2S 0.01300 0.00000 0.02635 0.00000 -0.00078 22 2PX 0.00000 0.00203 0.00000 0.00000 0.00000 23 2PY 0.03302 0.00000 0.01467 0.00000 -0.00164 24 2PZ 0.00000 0.00000 0.00000 0.05665 0.00000 25 3S 0.00457 0.00000 0.02125 0.00000 -0.00167 26 3PX 0.00000 0.00115 0.00000 0.00000 0.00000 27 3PY 0.02125 0.00000 0.00101 0.00000 -0.00149 28 3PZ 0.00000 0.00000 0.00000 0.09467 0.00000 29 4XX -0.00167 0.00000 -0.00149 0.00000 0.00003 30 4YY 0.00248 0.00000 0.00013 0.00000 0.00000 31 4ZZ -0.00073 0.00000 -0.00085 0.00000 0.00001 32 4XY 0.00000 0.00094 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00147 0.00000 35 5 H 1S -0.00209 -0.00073 -0.00239 0.00000 0.00000 36 2S -0.00588 -0.00348 -0.00769 0.00000 0.00019 37 6 H 1S -0.00209 -0.00073 -0.00239 0.00000 0.00000 38 2S -0.00588 -0.00348 -0.00769 0.00000 0.00019 11 12 13 14 15 11 4YY 0.00044 12 4ZZ 0.00001 0.00101 13 4XY 0.00000 0.00000 0.00205 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 16 2 H 1S -0.00036 -0.00073 0.00393 0.00000 0.00000 17 2S -0.00059 -0.00070 0.00089 0.00000 0.00000 18 3 H 1S -0.00036 -0.00073 0.00393 0.00000 0.00000 19 2S -0.00059 -0.00070 0.00089 0.00000 0.00000 20 4 C 1S -0.00029 0.00000 0.00000 0.00000 0.00000 21 2S 0.00304 -0.00047 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00289 0.00000 0.00000 23 2PY 0.00130 -0.00114 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00246 25 3S 0.00248 -0.00073 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00094 0.00000 0.00000 27 3PY 0.00013 -0.00085 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00147 29 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00005 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00061 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 35 5 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 36 2S 0.00002 0.00007 0.00045 0.00000 0.00000 37 6 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 38 2S 0.00002 0.00007 0.00045 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21474 17 2S 0.10667 0.13624 18 3 H 1S -0.00061 -0.00934 0.21474 19 2S -0.00934 -0.02880 0.10667 0.13623 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05320 21 2S -0.00023 -0.00314 -0.00023 -0.00314 -0.01394 22 2PX -0.00014 -0.00233 -0.00014 -0.00233 0.00000 23 2PY -0.00058 -0.00643 -0.00058 -0.00643 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00209 -0.00588 -0.00209 -0.00588 -0.02881 26 3PX -0.00073 -0.00348 -0.00073 -0.00348 0.00000 27 3PY -0.00239 -0.00769 -0.00239 -0.00769 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00019 0.00000 0.00019 -0.00167 30 4YY 0.00003 0.00002 0.00003 0.00002 -0.00154 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00045 0.00011 0.00045 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 0.00040 -0.00001 -0.00110 -0.00203 36 2S 0.00040 0.00429 -0.00110 -0.00622 -0.00126 37 6 H 1S -0.00001 -0.00110 0.00000 0.00040 -0.00203 38 2S -0.00110 -0.00622 0.00040 0.00429 -0.00126 21 22 23 24 25 21 2S 0.32162 22 2PX 0.00000 0.41359 23 2PY 0.00000 0.00000 0.42229 24 2PZ 0.00000 0.00000 0.00000 0.32320 25 3S 0.20733 0.00000 0.00000 0.00000 0.21105 26 3PX 0.00000 0.08767 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.07956 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.12995 0.00000 29 4XX 0.00250 0.00000 0.00000 0.00000 0.00336 30 4YY 0.00103 0.00000 0.00000 0.00000 0.00082 31 4ZZ -0.01209 0.00000 0.00000 0.00000 -0.00801 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03241 0.07041 0.02862 0.00000 0.03958 36 2S 0.01695 0.04407 0.01567 0.00000 0.02525 37 6 H 1S 0.03241 0.07041 0.02863 0.00000 0.03958 38 2S 0.01695 0.04407 0.01567 0.00000 0.02525 26 27 28 29 30 26 3PX 0.05727 27 3PY 0.00000 0.04833 28 3PZ 0.00000 0.00000 0.16096 29 4XX 0.00000 0.00000 0.00000 0.00118 30 4YY 0.00000 0.00000 0.00000 -0.00006 0.00044 31 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00001 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03616 0.01570 0.00000 0.00295 -0.00036 36 2S 0.03606 0.01231 0.00000 0.00225 -0.00059 37 6 H 1S 0.03616 0.01570 0.00000 0.00295 -0.00036 38 2S 0.03606 0.01231 0.00000 0.00225 -0.00059 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00205 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00051 35 5 H 1S -0.00073 0.00393 0.00000 0.00000 0.21474 36 2S -0.00070 0.00089 0.00000 0.00000 0.10667 37 6 H 1S -0.00073 0.00393 0.00000 0.00000 -0.00061 38 2S -0.00070 0.00089 0.00000 0.00000 -0.00934 36 37 38 36 2S 0.13624 37 6 H 1S -0.00934 0.21474 38 2S -0.02880 0.10667 0.13623 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70549 3 2PX 0.73386 4 2PY 0.77195 5 2PZ 0.55169 6 3S 0.57064 7 3PX 0.28509 8 3PY 0.22232 9 3PZ 0.44370 10 4XX 0.01052 11 4YY 0.00557 12 4ZZ -0.02592 13 4XY 0.01604 14 4XZ 0.00000 15 4YZ 0.00460 16 2 H 1S 0.53137 17 2S 0.32500 18 3 H 1S 0.53137 19 2S 0.32500 20 4 C 1S 1.99170 21 2S 0.70549 22 2PX 0.73386 23 2PY 0.77195 24 2PZ 0.55169 25 3S 0.57064 26 3PX 0.28509 27 3PY 0.22232 28 3PZ 0.44370 29 4XX 0.01052 30 4YY 0.00557 31 4ZZ -0.02592 32 4XY 0.01604 33 4XZ 0.00000 34 4YZ 0.00460 35 5 H 1S 0.53137 36 2S 0.32500 37 6 H 1S 0.53137 38 2S 0.32500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907139 0.377537 0.377538 0.693097 -0.034030 -0.034029 2 H 0.377537 0.564310 -0.048101 -0.034030 0.005090 -0.008432 3 H 0.377538 -0.048101 0.564307 -0.034029 -0.008432 0.005090 4 C 0.693097 -0.034030 -0.034029 4.907139 0.377537 0.377538 5 H -0.034030 0.005090 -0.008432 0.377537 0.564310 -0.048101 6 H -0.034029 -0.008432 0.005090 0.377538 -0.048101 0.564307 Mulliken charges: 1 1 C -0.287253 2 H 0.143625 3 H 0.143627 4 C -0.287253 5 H 0.143625 6 H 0.143627 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): = 82.2175 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= -12.2885 YY= -11.7564 ZZ= -14.9889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7228 YY= 1.2549 ZZ= -1.9777 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= -25.8993 YYYY= -66.3269 ZZZZ= -15.5044 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3313 XXZZ= -7.4002 YYZZ= -14.6283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.341713202254D+01 E-N=-2.482363654509D+02 KE= 7.780631036102D+01 Symmetry AG KE= 3.949968548886D+01 Symmetry BG KE= 4.052241061792D-33 Symmetry AU KE= 2.090232046658D+00 Symmetry BU KE= 3.621639282550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.183610 15.871959 2 (BU)--O -10.182694 15.886137 3 (AG)--O -0.755323 1.544724 4 (BU)--O -0.582547 1.275422 5 (BU)--O -0.460862 0.946638 6 (AG)--O -0.424263 1.282573 7 (AG)--O -0.350376 1.050587 8 (AU)--O -0.267382 1.045116 9 (BG)--V 0.018822 1.233292 10 (AG)--V 0.127738 0.894929 11 (BU)--V 0.140200 0.911288 12 (BU)--V 0.157254 1.128532 13 (AG)--V 0.245761 0.970732 14 (BU)--V 0.338760 1.099757 15 (AG)--V 0.481411 1.451968 16 (AU)--V 0.548065 1.985814 17 (BU)--V 0.556544 1.536470 18 (BG)--V 0.637278 2.268035 19 (AG)--V 0.662583 1.519004 20 (BU)--V 0.698069 2.536205 21 (BU)--V 0.849298 2.436886 22 (AG)--V 0.874928 2.926590 23 (BU)--V 0.943075 2.813483 24 (AG)--V 0.952245 2.611535 25 (BU)--V 1.105047 2.352285 26 (AG)--V 1.179088 2.147461 27 (AU)--V 1.461534 2.659253 28 (BG)--V 1.544811 2.649599 29 (AU)--V 1.835175 2.976821 30 (AG)--V 1.887783 3.084954 31 (BU)--V 2.003452 3.487009 32 (AG)--V 2.082025 3.404757 33 (BU)--V 2.270685 3.560884 34 (BG)--V 2.387293 3.620127 35 (BU)--V 2.708462 4.854824 36 (AG)--V 2.749890 4.194370 37 (AG)--V 4.100679 10.081597 38 (BU)--V 4.247875 9.992413 Total kinetic energy from orbitals= 7.780631036102D+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 0.000005922 0.004264176 0.000000000 2 1 0.006574907 -0.001523509 0.000000000 3 1 -0.006580029 -0.001520701 0.000000000 4 6 -0.000005922 -0.004264176 0.000000000 5 1 -0.006574907 0.001523509 0.000000000 6 1 0.006580029 0.001520701 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580029 RMS 0.003485574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006675979 RMS 0.003842924 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=-1.07307185D-03 EMin= 3.05025217D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02254791 RMS(Int)= 0.00025483 Iteration 2 RMS(Cart)= 0.00026605 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00464 0.00000 0.01293 0.01293 2.05711 R2 2.04416 0.00465 0.00000 0.01295 0.01295 2.05711 R3 2.50826 0.00122 0.00000 0.00202 0.00202 2.51028 R4 2.04418 0.00464 0.00000 0.01293 0.01293 2.05711 R5 2.04416 0.00465 0.00000 0.01295 0.01295 2.05711 A1 1.97257 0.00668 0.00000 0.04145 0.04145 2.01402 A2 2.15530 -0.00334 0.00000 -0.02072 -0.02072 2.13458 A3 2.15531 -0.00334 0.00000 -0.02073 -0.02073 2.13459 A4 2.15530 -0.00334 0.00000 -0.02072 -0.02072 2.13458 A5 2.15531 -0.00334 0.00000 -0.02073 -0.02073 2.13459 A6 1.97257 0.00668 0.00000 0.04145 0.04145 2.01402 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 0.006676 0.000450 NO RMS Force 0.003843 0.000300 NO Maximum Displacement 0.033951 0.001800 NO RMS Displacement 0.022609 0.001200 NO Predicted change in Energy=-5.396626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802196 0.231305 0.000000 2 1 0 -1.882089 0.813027 0.000000 3 1 0 -3.722298 0.813035 0.000000 4 6 0 -2.802200 -1.097081 0.000000 5 1 0 -3.722307 -1.678802 0.000000 6 1 0 -1.882098 -1.678810 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 H 1.088576 1.840209 0.000000 4 C 1.328385 2.120168 2.120170 0.000000 5 H 2.120168 3.097679 2.491837 1.088576 0.000000 6 H 2.120170 2.491837 3.097681 1.088576 1.840209 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 0.664193 0.000000 2 1 0 0.920106 1.245917 0.000000 3 1 0 -0.920103 1.245920 0.000000 4 6 0 0.000000 -0.664193 0.000000 5 1 0 -0.920106 -1.245917 0.000000 6 1 0 0.920103 -1.245920 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0804698 30.0008553 24.9466964 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3395798396 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.62D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-ethene.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) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1163675. 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) = -78.5874133685 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 0.000000652 0.004777656 0.000000000 2 1 0.000159720 -0.001323074 0.000000000 3 1 -0.000159971 -0.001323206 0.000000000 4 6 -0.000000652 -0.004777656 0.000000000 5 1 -0.000159720 0.001323074 0.000000000 6 1 0.000159971 0.001323206 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777656 RMS 0.001712000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131376 RMS 0.000967043 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.24D-04 DEPred=-5.40D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 5.0454D-01 2.2902D-01 Trust test= 1.16D+00 RLast= 7.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36822 R2 0.01037 0.36825 R3 -0.01061 -0.01062 0.60099 R4 0.01036 0.01037 -0.01061 0.36822 R5 0.01037 0.01038 -0.01062 0.01037 0.36825 A1 0.00057 0.00056 -0.01270 0.00057 0.00056 A2 -0.00028 -0.00028 0.00635 -0.00028 -0.00028 A3 -0.00028 -0.00028 0.00635 -0.00028 -0.00028 A4 -0.00028 -0.00028 0.00635 -0.00028 -0.00028 A5 -0.00028 -0.00028 0.00635 -0.00028 -0.00028 A6 0.00057 0.00056 -0.01270 0.00057 0.00056 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 0.14705 A2 0.00647 0.15676 A3 0.00648 -0.00324 0.15676 A4 0.00647 -0.00324 -0.00324 0.15676 A5 0.00648 -0.00324 -0.00324 -0.00324 0.15676 A6 -0.01295 0.00647 0.00648 0.00647 0.00648 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 0.14705 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 0.12015 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.39715 0.60420 RFO step: Lambda=-4.66020599D-05 EMin= 3.05025217D-02 Quartic linear search produced a step of 0.20527. Iteration 1 RMS(Cart)= 0.00669241 RMS(Int)= 0.00002746 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00057 0.00266 -0.00401 -0.00136 2.05575 R2 2.05711 -0.00057 0.00266 -0.00402 -0.00136 2.05575 R3 2.51028 0.00213 0.00042 0.00394 0.00436 2.51464 R4 2.05711 -0.00057 0.00266 -0.00401 -0.00136 2.05575 R5 2.05711 -0.00057 0.00266 -0.00402 -0.00136 2.05575 A1 2.01402 0.00165 0.00851 0.00579 0.01430 2.02832 A2 2.13458 -0.00083 -0.00425 -0.00290 -0.00715 2.12743 A3 2.13459 -0.00083 -0.00425 -0.00290 -0.00715 2.12743 A4 2.13458 -0.00083 -0.00425 -0.00290 -0.00715 2.12743 A5 2.13459 -0.00083 -0.00425 -0.00290 -0.00715 2.12743 A6 2.01402 0.00165 0.00851 0.00579 0.01430 2.02832 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 0.002131 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.011001 0.001800 NO RMS Displacement 0.006689 0.001200 NO Predicted change in Energy=-4.113017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802195 0.232458 0.000000 2 1 0 -1.878562 0.807206 0.000000 3 1 0 -3.725824 0.807213 0.000000 4 6 0 -2.802200 -1.098234 0.000000 5 1 0 -3.725833 -1.672982 0.000000 6 1 0 -1.878572 -1.672989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087857 0.000000 3 H 1.087857 1.847262 0.000000 4 C 1.330692 2.117500 2.117500 0.000000 5 H 2.117500 3.092530 2.480195 1.087857 0.000000 6 H 2.117500 2.480195 3.092530 1.087857 1.847262 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 0.665346 0.000000 2 1 0 0.923631 1.240097 0.000000 3 1 0 -0.923631 1.240097 0.000000 4 6 0 0.000000 -0.665346 0.000000 5 1 0 -0.923631 -1.240097 0.000000 6 1 0 0.923631 -1.240097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9519173 30.0392642 24.9409458 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303457871 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-ethene.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) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163675. 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) = -78.5874581399 A.U. after 6 cycles NFock= 6 Conv=0.51D-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 -0.000000229 0.000611817 0.000000000 2 1 -0.000173234 -0.000188603 0.000000000 3 1 0.000173414 -0.000188681 0.000000000 4 6 0.000000229 -0.000611817 0.000000000 5 1 0.000173234 0.000188603 0.000000000 6 1 -0.000173414 0.000188681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611817 RMS 0.000237012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246922 RMS 0.000147242 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.48D-05 DEPred=-4.11D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5898D-02 Trust test= 1.09D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36791 R2 0.01006 0.36794 R3 -0.00558 -0.00559 0.59439 R4 0.01005 0.01006 -0.00558 0.36791 R5 0.01006 0.01007 -0.00559 0.01006 0.36794 A1 0.00559 0.00559 -0.01688 0.00559 0.00559 A2 -0.00280 -0.00280 0.00844 -0.00280 -0.00280 A3 -0.00280 -0.00280 0.00844 -0.00280 -0.00280 A4 -0.00280 -0.00280 0.00844 -0.00280 -0.00280 A5 -0.00280 -0.00280 0.00844 -0.00280 -0.00280 A6 0.00559 0.00559 -0.01688 0.00559 0.00559 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 0.14537 A2 0.00731 0.15634 A3 0.00731 -0.00366 0.15634 A4 0.00731 -0.00366 -0.00366 0.15634 A5 0.00731 -0.00366 -0.00366 -0.00366 0.15634 A6 -0.01463 0.00731 0.00731 0.00731 0.00731 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 0.14537 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 Eigenvalues --- 0.03050 0.03050 0.03050 0.11312 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.39856 0.59694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.56710753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08325 -0.08325 Iteration 1 RMS(Cart)= 0.00051964 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00025 -0.00011 -0.00054 -0.00066 2.05510 R2 2.05575 -0.00025 -0.00011 -0.00054 -0.00066 2.05510 R3 2.51464 0.00023 0.00036 0.00009 0.00046 2.51510 R4 2.05575 -0.00025 -0.00011 -0.00054 -0.00066 2.05510 R5 2.05575 -0.00025 -0.00011 -0.00054 -0.00066 2.05510 A1 2.02832 0.00009 0.00119 -0.00019 0.00100 2.02932 A2 2.12743 -0.00005 -0.00060 0.00009 -0.00050 2.12693 A3 2.12743 -0.00005 -0.00060 0.00009 -0.00050 2.12693 A4 2.12743 -0.00005 -0.00060 0.00009 -0.00050 2.12693 A5 2.12743 -0.00005 -0.00060 0.00009 -0.00050 2.12693 A6 2.02832 0.00009 0.00119 -0.00019 0.00100 2.02932 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 0.000247 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-5.184281D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0879 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.3307 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0879 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.0879 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 116.2142 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.8929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8929 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8929 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8929 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2142 -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 -2.802195 0.232458 0.000000 2 1 0 -1.878562 0.807206 0.000000 3 1 0 -3.725824 0.807213 0.000000 4 6 0 -2.802200 -1.098234 0.000000 5 1 0 -3.725833 -1.672982 0.000000 6 1 0 -1.878572 -1.672989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087857 0.000000 3 H 1.087857 1.847262 0.000000 4 C 1.330692 2.117500 2.117500 0.000000 5 H 2.117500 3.092530 2.480195 1.087857 0.000000 6 H 2.117500 2.480195 3.092530 1.087857 1.847262 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 0.665346 0.000000 2 1 0 0.923631 1.240097 0.000000 3 1 0 -0.923631 1.240097 0.000000 4 6 0 0.000000 -0.665346 0.000000 5 1 0 -0.923631 -1.240097 0.000000 6 1 0 0.923631 -1.240097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9519173 30.0392642 24.9409458 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 Alpha occ. eigenvalues -- -0.41652 -0.35306 -0.26668 Alpha virt. eigenvalues -- 0.01883 0.12234 0.14006 0.15740 0.24403 Alpha virt. eigenvalues -- 0.33251 0.48032 0.54840 0.56851 0.63727 Alpha virt. eigenvalues -- 0.65535 0.69914 0.84718 0.87194 0.93153 Alpha virt. eigenvalues -- 0.94088 1.10583 1.21518 1.46279 1.54516 Alpha virt. eigenvalues -- 1.83306 1.88980 1.98757 2.08831 2.28475 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09683 4.24615 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 1 1 C 1S 0.70178 0.70213 -0.16042 -0.12306 0.00000 2 2S 0.03439 0.03518 0.31010 0.24741 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33106 4 2PY 0.00030 -0.00031 -0.10022 0.17209 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00602 -0.01243 0.23285 0.23094 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 8 3PY -0.00072 0.00202 -0.00431 0.06989 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00683 -0.00656 -0.00016 0.01347 0.00000 11 4YY -0.00669 -0.00628 0.00800 -0.00814 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00029 -0.00018 0.08429 0.14587 0.15524 17 2S 0.00156 0.00154 0.01781 0.06589 0.11205 18 3 H 1S -0.00029 -0.00018 0.08429 0.14587 -0.15524 19 2S 0.00156 0.00154 0.01781 0.06589 -0.11205 20 4 C 1S 0.70178 -0.70213 -0.16042 0.12306 0.00000 21 2S 0.03439 -0.03518 0.31010 -0.24741 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33106 23 2PY -0.00030 -0.00031 0.10022 0.17209 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00602 0.01243 0.23285 -0.23094 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 27 3PY 0.00072 0.00202 0.00431 0.06989 0.00000 28 3PZ 0.00000 0.00000 0.00000 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0.00000 0.21399 36 2S -0.00071 0.00084 0.00000 0.00000 0.10649 37 6 H 1S -0.00071 0.00368 0.00000 0.00000 -0.00053 38 2S -0.00071 0.00084 0.00000 0.00000 -0.00842 36 37 38 36 2S 0.13548 37 6 H 1S -0.00842 0.21399 38 2S -0.02620 0.10649 0.13548 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70505 3 2PX 0.73063 4 2PY 0.76938 5 2PZ 0.55041 6 3S 0.57484 7 3PX 0.28467 8 3PY 0.22325 9 3PZ 0.44494 10 4XX 0.01236 11 4YY 0.00406 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00000 15 4YZ 0.00465 16 2 H 1S 0.52914 17 2S 0.32816 18 3 H 1S 0.52914 19 2S 0.32816 20 4 C 1S 1.99171 21 2S 0.70505 22 2PX 0.73063 23 2PY 0.76938 24 2PZ 0.55041 25 3S 0.57484 26 3PX 0.28467 27 3PY 0.22325 28 3PZ 0.44494 29 4XX 0.01236 30 4YY 0.00406 31 4ZZ -0.02586 32 4XY 0.01530 33 4XZ 0.00000 34 4YZ 0.00465 35 5 H 1S 0.52914 36 2S 0.32816 37 6 H 1S 0.52914 38 2S 0.32816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914197 0.377483 0.377483 0.687167 -0.035470 -0.035470 2 H 0.377483 0.562447 -0.043574 -0.035470 0.005137 -0.008720 3 H 0.377483 -0.043574 0.562447 -0.035470 -0.008720 0.005137 4 C 0.687167 -0.035470 -0.035470 4.914197 0.377483 0.377483 5 H -0.035470 0.005137 -0.008720 0.377483 0.562447 -0.043574 6 H -0.035470 -0.008720 0.005137 0.377483 -0.043574 0.562447 Mulliken charges: 1 1 C -0.285391 2 H 0.142696 3 H 0.142696 4 C -0.285391 5 H 0.142696 6 H 0.142696 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): = 82.2288 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= -12.1211 YY= -11.9949 ZZ= -15.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9283 YY= 1.0545 ZZ= -1.9827 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= -26.1884 YYYY= -66.7371 ZZZZ= -15.5789 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2638 XXZZ= -7.5245 YYZZ= -14.5878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034578707D+01 E-N=-2.480451075221D+02 KE= 7.776868114872D+01 Symmetry AG KE= 3.947539781741D+01 Symmetry BG KE= 2.803555058582D-32 Symmetry AU KE= 2.086767589615D+00 Symmetry BU KE= 3.620651574170D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184341 15.872570 2 (BU)--O -10.183447 15.886460 3 (AG)--O -0.754747 1.538726 4 (BU)--O -0.577268 1.277763 5 (BU)--O -0.464528 0.939035 6 (AG)--O -0.416521 1.279586 7 (AG)--O -0.353056 1.046817 8 (AU)--O -0.266683 1.043384 9 (BG)--V 0.018830 1.234502 10 (AG)--V 0.122342 0.902041 11 (BU)--V 0.140060 0.906845 12 (BU)--V 0.157402 1.135450 13 (AG)--V 0.244026 0.965030 14 (BU)--V 0.332515 1.092076 15 (AG)--V 0.480320 1.448353 16 (AU)--V 0.548403 1.989075 17 (BU)--V 0.568512 1.551870 18 (BG)--V 0.637269 2.265458 19 (AG)--V 0.655347 1.527025 20 (BU)--V 0.699139 2.580638 21 (BU)--V 0.847175 2.453944 22 (AG)--V 0.871940 2.933265 23 (BU)--V 0.931533 2.762010 24 (AG)--V 0.940877 2.568564 25 (BU)--V 1.105826 2.333719 26 (AG)--V 1.215181 2.189503 27 (AU)--V 1.462788 2.656459 28 (BG)--V 1.545161 2.650616 29 (AU)--V 1.833061 2.975261 30 (AG)--V 1.889799 3.086220 31 (BU)--V 1.987572 3.453492 32 (AG)--V 2.088312 3.414728 33 (BU)--V 2.284753 3.575700 34 (BG)--V 2.386466 3.615334 35 (AG)--V 2.701793 4.133676 36 (BU)--V 2.705588 4.842920 37 (AG)--V 4.096834 10.078665 38 (BU)--V 4.246145 9.991831 Total kinetic energy from orbitals= 7.776868114872D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C2H4|JED15|14-Dec- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-2.8021951666,0.232 458242,0.|H,-1.8785623647,0.8072060094,0.|H,-3.7258239458,0.807213057, 0.|C,-2.8022004734,-1.098233782,0.|H,-3.7258332753,-1.6729815494,0.|H, -1.8785716942,-1.672988597,0.||Version=EM64W-G09RevD.01|State=1-AG|HF= -78.5874581|RMSD=5.066e-009|RMSF=2.370e-004|Dipole=0.,0.,0.|Quadrupole =0.6901511,0.7839612,-1.4741123,0.0000012,0.,0.|PG=C02H [SGH(C2H4)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:44:38 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8021951666,0.232458242,0. H,0,-1.8785623647,0.8072060094,0. H,0,-3.7258239458,0.807213057,0. C,0,-2.8022004734,-1.098233782,0. H,0,-3.7258332753,-1.6729815494,0. H,0,-1.8785716942,-1.672988597,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3307 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8929 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8929 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8929 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8929 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2142 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 -2.802195 0.232458 0.000000 2 1 0 -1.878562 0.807206 0.000000 3 1 0 -3.725824 0.807213 0.000000 4 6 0 -2.802200 -1.098234 0.000000 5 1 0 -3.725833 -1.672982 0.000000 6 1 0 -1.878572 -1.672989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087857 0.000000 3 H 1.087857 1.847262 0.000000 4 C 1.330692 2.117500 2.117500 0.000000 5 H 2.117500 3.092530 2.480195 1.087857 0.000000 6 H 2.117500 2.480195 3.092530 1.087857 1.847262 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 0.665346 0.000000 2 1 0 0.923631 1.240097 0.000000 3 1 0 -0.923631 1.240097 0.000000 4 6 0 0.000000 -0.665346 0.000000 5 1 0 -0.923631 -1.240097 0.000000 6 1 0 0.923631 -1.240097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9519173 30.0392642 24.9409458 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.257321746279 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 1.257321746279 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 1.257321746279 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.257321746279 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.745408711683 2.343444582714 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 1.745408711683 2.343444582714 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.745409772553 2.343443979644 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.745409772553 2.343443979644 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 -1.257321746279 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 -1.257321746279 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 -1.257321746279 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 -1.257321746279 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.745408711683 -2.343444582714 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.745408711683 -2.343444582714 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 1.745409772553 -2.343443979644 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 1.745409772553 -2.343443979644 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303457871 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1163675. 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) = -78.5874581399 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139294. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 3.13D+01 4.78D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 6.24D+00 9.37D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.09D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.51D-04 1.56D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.41D-06 3.81D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.47D-10 8.69D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 6.96D-13 2.25D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 8.30D-16 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 Alpha occ. eigenvalues -- -0.41652 -0.35306 -0.26668 Alpha virt. eigenvalues -- 0.01883 0.12234 0.14006 0.15740 0.24403 Alpha virt. eigenvalues -- 0.33251 0.48032 0.54840 0.56851 0.63727 Alpha virt. eigenvalues -- 0.65535 0.69914 0.84718 0.87194 0.93153 Alpha virt. eigenvalues -- 0.94088 1.10583 1.21518 1.46279 1.54516 Alpha virt. eigenvalues -- 1.83306 1.88980 1.98757 2.08831 2.28475 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09683 4.24615 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 1 1 C 1S 0.70178 0.70213 -0.16042 -0.12306 0.00000 2 2S 0.03439 0.03518 0.31010 0.24741 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33106 4 2PY 0.00030 -0.00031 -0.10022 0.17209 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00602 -0.01243 0.23285 0.23094 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 8 3PY -0.00072 0.00202 -0.00431 0.06989 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00683 -0.00656 -0.00016 0.01347 0.00000 11 4YY -0.00669 -0.00628 0.00800 -0.00814 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00029 -0.00018 0.08429 0.14587 0.15524 17 2S 0.00156 0.00154 0.01781 0.06589 0.11205 18 3 H 1S -0.00029 -0.00018 0.08429 0.14587 -0.15524 19 2S 0.00156 0.00154 0.01781 0.06589 -0.11205 20 4 C 1S 0.70178 -0.70213 -0.16042 0.12306 0.00000 21 2S 0.03439 -0.03518 0.31010 -0.24741 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33106 23 2PY -0.00030 -0.00031 0.10022 0.17209 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00602 0.01243 0.23285 -0.23094 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 27 3PY 0.00072 0.00202 0.00431 0.06989 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00683 0.00656 -0.00016 -0.01347 0.00000 30 4YY -0.00669 0.00628 0.00800 0.00814 0.00000 31 4ZZ -0.00701 0.00682 -0.01673 0.01134 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00610 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00029 0.00018 0.08429 -0.14587 -0.15524 36 2S 0.00156 -0.00154 0.01781 -0.06589 -0.11205 37 6 H 1S -0.00029 0.00018 0.08429 -0.14587 0.15524 38 2S 0.00156 -0.00154 0.01781 -0.06589 0.11205 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.41652 -0.35306 -0.26668 0.01883 0.12234 1 1 C 1S 0.01467 0.00000 0.00000 0.00000 -0.08175 2 2S -0.03265 0.00000 0.00000 0.00000 0.12700 3 2PX 0.00000 0.30941 0.00000 0.00000 0.00000 4 2PY 0.41407 0.00000 0.00000 0.00000 0.18359 5 2PZ 0.00000 0.00000 0.40147 0.41897 0.00000 6 3S -0.00313 0.00000 0.00000 0.00000 1.38016 7 3PX 0.00000 0.11692 0.00000 0.00000 0.00000 8 3PY 0.14147 0.00000 0.00000 0.00000 0.59157 9 3PZ 0.00000 0.00000 0.28448 0.63226 0.00000 10 4XX 0.01905 0.00000 0.00000 0.00000 -0.01387 11 4YY -0.00543 0.00000 0.00000 0.00000 0.00442 12 4ZZ 0.00050 0.00000 0.00000 0.00000 -0.00350 13 4XY 0.00000 0.03059 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01612 0.02506 0.00000 16 2 H 1S 0.12488 0.19727 0.00000 0.00000 -0.04040 17 2S 0.10819 0.19702 0.00000 0.00000 -0.97679 18 3 H 1S 0.12488 -0.19727 0.00000 0.00000 -0.04040 19 2S 0.10819 -0.19702 0.00000 0.00000 -0.97679 20 4 C 1S 0.01467 0.00000 0.00000 0.00000 -0.08175 21 2S -0.03265 0.00000 0.00000 0.00000 0.12700 22 2PX 0.00000 -0.30941 0.00000 0.00000 0.00000 23 2PY -0.41407 0.00000 0.00000 0.00000 -0.18359 24 2PZ 0.00000 0.00000 0.40147 -0.41897 0.00000 25 3S -0.00313 0.00000 0.00000 0.00000 1.38016 26 3PX 0.00000 -0.11692 0.00000 0.00000 0.00000 27 3PY -0.14147 0.00000 0.00000 0.00000 -0.59157 28 3PZ 0.00000 0.00000 0.28448 -0.63226 0.00000 29 4XX 0.01905 0.00000 0.00000 0.00000 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-0.00238 -0.00600 -0.01396 0.00000 0.00000 19 2S -0.00200 -0.00203 -0.01342 0.00000 0.00000 20 4 C 1S -0.00530 0.00234 0.00000 0.00000 0.00000 21 2S 0.00932 -0.00480 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.01489 0.00000 0.00000 23 2PY 0.00331 -0.00766 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01295 25 3S 0.00744 -0.00264 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.00567 0.00000 0.00000 27 3PY 0.00043 -0.00191 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00917 29 4XX 0.00002 0.00034 0.00000 0.00000 0.00000 30 4YY 0.00007 -0.00045 0.00000 0.00000 0.00000 31 4ZZ -0.00045 0.00031 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00180 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 35 5 H 1S 0.00237 0.00061 0.01017 0.00000 0.00000 36 2S 0.00018 0.00100 0.01069 0.00000 0.00000 37 6 H 1S 0.00237 0.00061 -0.01017 0.00000 0.00000 38 2S 0.00018 0.00100 -0.01069 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21399 17 2S 0.16177 0.13548 18 3 H 1S -0.03807 -0.06328 0.21399 19 2S -0.06328 -0.07001 0.16177 0.13548 20 4 C 1S 0.01237 0.01370 0.01237 0.01370 2.05316 21 2S -0.02807 -0.02862 -0.02807 -0.02862 -0.06366 22 2PX -0.01929 -0.04773 0.01929 0.04773 0.00000 23 2PY -0.03632 -0.06335 -0.03632 -0.06335 -0.00193 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.02891 -0.02279 -0.02891 -0.02279 -0.15755 26 3PX -0.00853 -0.01893 0.00853 0.01893 0.00000 27 3PY -0.01422 -0.02124 -0.01422 -0.02124 0.00983 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00080 0.00234 0.00080 0.00234 -0.02150 30 4YY 0.00237 0.00018 0.00237 0.00018 -0.01893 31 4ZZ 0.00061 0.00100 0.00061 0.00100 -0.01124 32 4XY 0.01017 0.01069 -0.01017 -0.01069 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03248 0.05375 -0.02679 -0.03214 -0.05995 36 2S 0.05375 0.06789 -0.03214 -0.03716 -0.01440 37 6 H 1S -0.02679 -0.03214 0.03248 0.05375 -0.05995 38 2S -0.03214 -0.03716 0.05375 0.06789 -0.01440 21 22 23 24 25 21 2S 0.32172 22 2PX 0.00000 0.41066 23 2PY 0.00404 0.00000 0.42223 24 2PZ 0.00000 0.00000 0.00000 0.32235 25 3S 0.25760 0.00000 -0.03022 0.00000 0.21550 26 3PX 0.00000 0.15254 0.00000 0.00000 0.00000 27 3PY -0.02276 0.00000 0.14207 0.00000 -0.02934 28 3PZ 0.00000 0.00000 0.00000 0.22842 0.00000 29 4XX 0.00439 0.00000 -0.02044 0.00000 0.00627 30 4YY 0.00039 0.00000 0.00890 0.00000 0.00024 31 4ZZ -0.01698 0.00000 0.00014 0.00000 -0.01278 32 4XY 0.00000 -0.02297 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.01295 0.00000 35 5 H 1S 0.11627 -0.22486 -0.13673 0.00000 0.10586 36 2S 0.03680 -0.19611 -0.10870 0.00000 0.03799 37 6 H 1S 0.11627 0.22486 -0.13673 0.00000 0.10586 38 2S 0.03680 0.19611 -0.10870 0.00000 0.03799 26 27 28 29 30 26 3PX 0.05667 27 3PY 0.00000 0.04984 28 3PZ 0.00000 0.00000 0.16186 29 4XX 0.00000 -0.00726 0.00000 0.00127 30 4YY 0.00000 0.00276 0.00000 -0.00025 0.00049 31 4ZZ 0.00000 0.00132 0.00000 -0.00010 0.00009 32 4XY -0.00863 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00917 0.00000 0.00000 35 5 H 1S -0.08373 -0.05500 0.00000 0.00867 -0.00238 36 2S -0.07321 -0.03967 0.00000 0.00585 -0.00200 37 6 H 1S 0.08373 -0.05500 0.00000 0.00867 -0.00238 38 2S 0.07321 -0.03967 0.00000 0.00585 -0.00200 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00195 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00600 0.01396 0.00000 0.00000 0.21399 36 2S -0.00203 0.01342 0.00000 0.00000 0.16177 37 6 H 1S -0.00600 -0.01396 0.00000 0.00000 -0.03807 38 2S -0.00203 -0.01342 0.00000 0.00000 -0.06328 36 37 38 36 2S 0.13548 37 6 H 1S -0.06328 0.21399 38 2S -0.07001 0.16177 0.13548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05316 2 2S -0.01395 0.32172 3 2PX 0.00000 0.00000 0.41066 4 2PY 0.00000 0.00000 0.00000 0.42223 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32235 6 3S -0.02903 0.20924 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08691 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08095 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13015 10 4XX -0.00170 0.00312 0.00000 0.00000 0.00000 11 4YY -0.00150 0.00028 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01206 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00198 0.03198 0.07077 0.02678 0.00000 17 2S -0.00133 0.01756 0.04426 0.01526 0.00000 18 3 H 1S -0.00198 0.03198 0.07077 0.02678 0.00000 19 2S -0.00133 0.01756 0.04426 0.01526 0.00000 20 4 C 1S 0.00000 -0.00085 0.00000 -0.00396 0.00000 21 2S -0.00085 0.01516 0.00000 0.05058 0.00000 22 2PX 0.00000 0.00000 0.00335 0.00000 0.00000 23 2PY -0.00396 0.05058 0.00000 0.10290 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03895 25 3S -0.00059 0.01127 0.00000 0.03289 0.00000 26 3PX 0.00000 0.00000 0.00194 0.00000 0.00000 27 3PY -0.00248 0.02643 0.00000 0.01548 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05649 29 4XX 0.00000 -0.00078 0.00000 -0.00165 0.00000 30 4YY -0.00030 0.00320 0.00000 0.00139 0.00000 31 4ZZ 0.00000 -0.00047 0.00000 -0.00113 0.00000 32 4XY 0.00000 0.00000 0.00284 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 35 5 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 36 2S 0.00020 -0.00323 -0.00241 -0.00661 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 38 2S 0.00020 -0.00323 -0.00241 -0.00661 0.00000 6 7 8 9 10 6 3S 0.21550 7 3PX 0.00000 0.05667 8 3PY 0.00000 0.00000 0.04984 9 3PZ 0.00000 0.00000 0.00000 0.16186 10 4XX 0.00395 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00015 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00805 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04000 0.03662 0.01497 0.00000 0.00315 17 2S 0.02680 0.03619 0.01220 0.00000 0.00240 18 3 H 1S 0.04000 0.03662 0.01497 0.00000 0.00315 19 2S 0.02680 0.03619 0.01220 0.00000 0.00240 20 4 C 1S -0.00059 0.00000 -0.00248 0.00000 0.00000 21 2S 0.01127 0.00000 0.02643 0.00000 -0.00078 22 2PX 0.00000 0.00194 0.00000 0.00000 0.00000 23 2PY 0.03289 0.00000 0.01548 0.00000 -0.00165 24 2PZ 0.00000 0.00000 0.00000 0.05649 0.00000 25 3S 0.00091 0.00000 0.02128 0.00000 -0.00170 26 3PX 0.00000 0.00117 0.00000 0.00000 0.00000 27 3PY 0.02128 0.00000 0.00119 0.00000 -0.00158 28 3PZ 0.00000 0.00000 0.00000 0.09495 0.00000 29 4XX -0.00170 0.00000 -0.00158 0.00000 0.00003 30 4YY 0.00266 0.00000 0.00018 0.00000 0.00000 31 4ZZ -0.00069 0.00000 -0.00085 0.00000 0.00001 32 4XY 0.00000 0.00092 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 35 5 H 1S -0.00220 -0.00075 -0.00257 0.00000 0.00000 36 2S -0.00609 -0.00354 -0.00820 0.00000 0.00020 37 6 H 1S -0.00220 -0.00075 -0.00257 0.00000 0.00000 38 2S -0.00609 -0.00354 -0.00820 0.00000 0.00020 11 12 13 14 15 11 4YY 0.00049 12 4ZZ 0.00003 0.00101 13 4XY 0.00000 0.00000 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 2 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 17 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 18 3 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 19 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 20 4 C 1S -0.00030 0.00000 0.00000 0.00000 0.00000 21 2S 0.00320 -0.00047 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00284 0.00000 0.00000 23 2PY 0.00139 -0.00113 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00247 25 3S 0.00266 -0.00069 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00092 0.00000 0.00000 27 3PY 0.00018 -0.00085 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00149 29 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 5 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 36 2S 0.00002 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 38 2S 0.00002 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21399 17 2S 0.10649 0.13548 18 3 H 1S -0.00053 -0.00842 0.21399 19 2S -0.00842 -0.02620 0.10649 0.13548 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05316 21 2S -0.00024 -0.00323 -0.00024 -0.00323 -0.01395 22 2PX -0.00015 -0.00241 -0.00015 -0.00241 0.00000 23 2PY -0.00059 -0.00661 -0.00059 -0.00661 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00220 -0.00609 -0.00220 -0.00609 -0.02903 26 3PX -0.00075 -0.00354 -0.00075 -0.00354 0.00000 27 3PY -0.00257 -0.00820 -0.00257 -0.00820 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00020 0.00000 0.00020 -0.00170 30 4YY 0.00003 0.00002 0.00003 0.00002 -0.00150 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00046 0.00011 0.00046 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 0.00041 -0.00002 -0.00119 -0.00198 36 2S 0.00041 0.00432 -0.00119 -0.00632 -0.00133 37 6 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00198 38 2S -0.00119 -0.00632 0.00041 0.00432 -0.00133 21 22 23 24 25 21 2S 0.32172 22 2PX 0.00000 0.41066 23 2PY 0.00000 0.00000 0.42223 24 2PZ 0.00000 0.00000 0.00000 0.32235 25 3S 0.20924 0.00000 0.00000 0.00000 0.21550 26 3PX 0.00000 0.08691 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08095 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13015 0.00000 29 4XX 0.00312 0.00000 0.00000 0.00000 0.00395 30 4YY 0.00028 0.00000 0.00000 0.00000 0.00015 31 4ZZ -0.01206 0.00000 0.00000 0.00000 -0.00805 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03198 0.07077 0.02678 0.00000 0.04000 36 2S 0.01756 0.04426 0.01526 0.00000 0.02680 37 6 H 1S 0.03198 0.07077 0.02678 0.00000 0.04000 38 2S 0.01756 0.04426 0.01526 0.00000 0.02680 26 27 28 29 30 26 3PX 0.05667 27 3PY 0.00000 0.04984 28 3PZ 0.00000 0.00000 0.16186 29 4XX 0.00000 0.00000 0.00000 0.00127 30 4YY 0.00000 0.00000 0.00000 -0.00008 0.00049 31 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00003 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03662 0.01497 0.00000 0.00315 -0.00051 36 2S 0.03619 0.01220 0.00000 0.00240 -0.00075 37 6 H 1S 0.03662 0.01497 0.00000 0.00315 -0.00051 38 2S 0.03619 0.01220 0.00000 0.00240 -0.00075 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00195 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00071 0.00368 0.00000 0.00000 0.21399 36 2S -0.00071 0.00084 0.00000 0.00000 0.10649 37 6 H 1S -0.00071 0.00368 0.00000 0.00000 -0.00053 38 2S -0.00071 0.00084 0.00000 0.00000 -0.00842 36 37 38 36 2S 0.13548 37 6 H 1S -0.00842 0.21399 38 2S -0.02620 0.10649 0.13548 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70505 3 2PX 0.73063 4 2PY 0.76938 5 2PZ 0.55041 6 3S 0.57484 7 3PX 0.28467 8 3PY 0.22325 9 3PZ 0.44494 10 4XX 0.01236 11 4YY 0.00406 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00000 15 4YZ 0.00465 16 2 H 1S 0.52914 17 2S 0.32816 18 3 H 1S 0.52914 19 2S 0.32816 20 4 C 1S 1.99171 21 2S 0.70505 22 2PX 0.73063 23 2PY 0.76938 24 2PZ 0.55041 25 3S 0.57484 26 3PX 0.28467 27 3PY 0.22325 28 3PZ 0.44494 29 4XX 0.01236 30 4YY 0.00406 31 4ZZ -0.02586 32 4XY 0.01530 33 4XZ 0.00000 34 4YZ 0.00465 35 5 H 1S 0.52914 36 2S 0.32816 37 6 H 1S 0.52914 38 2S 0.32816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914197 0.377483 0.377483 0.687167 -0.035470 -0.035470 2 H 0.377483 0.562447 -0.043574 -0.035470 0.005137 -0.008720 3 H 0.377483 -0.043574 0.562447 -0.035470 -0.008720 0.005137 4 C 0.687167 -0.035470 -0.035470 4.914197 0.377483 0.377483 5 H -0.035470 0.005137 -0.008720 0.377483 0.562447 -0.043574 6 H -0.035470 -0.008720 0.005137 0.377483 -0.043574 0.562447 Mulliken charges: 1 1 C -0.285391 2 H 0.142696 3 H 0.142696 4 C -0.285391 5 H 0.142696 6 H 0.142696 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 -0.040799 2 H 0.020400 3 H 0.020400 4 C -0.040799 5 H 0.020400 6 H 0.020400 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): = 82.2288 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= -12.1211 YY= -11.9949 ZZ= -15.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9283 YY= 1.0545 ZZ= -1.9827 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= -26.1884 YYYY= -66.7371 ZZZZ= -15.5789 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2638 XXZZ= -7.5245 YYZZ= -14.5878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034578707D+01 E-N=-2.480451076448D+02 KE= 7.776868120060D+01 Symmetry AG KE= 3.947539784657D+01 Symmetry BG KE= 1.741809105087D-33 Symmetry AU KE= 2.086767593480D+00 Symmetry BU KE= 3.620651576055D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184341 15.872570 2 (BU)--O -10.183447 15.886460 3 (AG)--O -0.754747 1.538726 4 (BU)--O -0.577268 1.277763 5 (BU)--O -0.464528 0.939035 6 (AG)--O -0.416521 1.279586 7 (AG)--O -0.353056 1.046817 8 (AU)--O -0.266683 1.043384 9 (BG)--V 0.018830 1.234502 10 (AG)--V 0.122342 0.902041 11 (BU)--V 0.140060 0.906845 12 (BU)--V 0.157402 1.135450 13 (AG)--V 0.244026 0.965030 14 (BU)--V 0.332515 1.092076 15 (AG)--V 0.480320 1.448353 16 (AU)--V 0.548403 1.989075 17 (BU)--V 0.568512 1.551870 18 (BG)--V 0.637269 2.265458 19 (AG)--V 0.655347 1.527025 20 (BU)--V 0.699139 2.580638 21 (BU)--V 0.847175 2.453944 22 (AG)--V 0.871940 2.933265 23 (BU)--V 0.931533 2.762010 24 (AG)--V 0.940877 2.568564 25 (BU)--V 1.105826 2.333719 26 (AG)--V 1.215181 2.189503 27 (AU)--V 1.462788 2.656459 28 (BG)--V 1.545161 2.650616 29 (AU)--V 1.833061 2.975261 30 (AG)--V 1.889799 3.086220 31 (BU)--V 1.987572 3.453492 32 (AG)--V 2.088312 3.414728 33 (BU)--V 2.284753 3.575700 34 (BG)--V 2.386465 3.615334 35 (AG)--V 2.701793 4.133676 36 (BU)--V 2.705588 4.842920 37 (AG)--V 4.096834 10.078665 38 (BU)--V 4.246145 9.991831 Total kinetic energy from orbitals= 7.776868120060D+01 Exact polarizability: 20.420 0.000 30.795 0.000 0.000 8.511 Approx polarizability: 25.298 0.000 46.726 0.000 0.000 11.017 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 0.0012 0.0012 9.6488 23.4446 52.3713 Low frequencies --- 836.2964 957.7488 977.9737 Diagonal vibrational polarizability: 0.1146658 0.1139354 2.3327734 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 -- 836.2964 957.7474 977.9737 Red. masses -- 1.0428 1.5213 1.1607 Frc consts -- 0.4297 0.8222 0.6541 IR Inten -- 0.7382 0.0000 82.9075 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 -- 1071.1745 1248.3288 1396.3904 Red. masses -- 1.0078 1.5263 1.2266 Frc consts -- 0.6813 1.4013 1.4091 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 -- 1495.1848 1721.3580 3148.5580 Red. masses -- 1.1119 3.1117 1.0478 Frc consts -- 1.4645 5.4324 6.1200 IR Inten -- 5.2177 0.0000 18.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 2 1 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3164.0713 3218.2979 3243.9099 Red. masses -- 1.0739 1.1149 1.1176 Frc consts -- 6.3346 6.8035 6.9289 IR Inten -- 0.0000 0.0000 33.7308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.28117 60.07941 72.36058 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) 7.05257 1.44166 1.19698 Rotational constants (GHZ): 146.95192 30.03926 24.94095 Zero-point vibrational energy 134456.0 (Joules/Mol) 32.13576 (Kcal/Mol) Vibrational temperatures: 1203.24 1377.98 1407.08 1541.18 1796.06 (Kelvin) 2009.09 2151.23 2476.65 4530.07 4552.39 4630.41 4667.26 Zero-point correction= 0.051212 (Hartree/Particle) Thermal correction to Energy= 0.054252 Thermal correction to Enthalpy= 0.055197 Thermal correction to Gibbs Free Energy= 0.029682 Sum of electronic and zero-point Energies= -78.536247 Sum of electronic and thermal Energies= -78.533206 Sum of electronic and thermal Enthalpies= -78.532262 Sum of electronic and thermal Free Energies= -78.557776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.044 8.081 53.700 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.241 Vibrational 32.266 2.119 0.532 Q Log10(Q) Ln(Q) Total Bot 0.222445D-13 -13.652777 -31.436681 Total V=0 0.799595D+10 9.902870 22.802201 Vib (Bot) 0.291577D-23 -23.535247 -54.191910 Vib (V=0) 0.104809D+01 0.020400 0.046973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130783D+04 3.116550 7.176122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000229 0.000611817 0.000000000 2 1 -0.000173233 -0.000188602 0.000000000 3 1 0.000173413 -0.000188680 0.000000000 4 6 0.000000229 -0.000611817 0.000000000 5 1 0.000173233 0.000188602 0.000000000 6 1 -0.000173413 0.000188680 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611817 RMS 0.000237012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246921 RMS 0.000147242 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 0.35994 R2 0.00271 0.35994 R3 0.00713 0.00713 0.65123 R4 -0.00042 0.00075 0.00713 0.35994 R5 0.00075 -0.00042 0.00713 0.00271 0.35994 A1 0.00719 0.00719 -0.02153 -0.00098 -0.00098 A2 0.00439 -0.01158 0.01076 0.00440 -0.00342 A3 -0.01158 0.00439 0.01076 -0.00342 0.00440 A4 0.00440 -0.00342 0.01076 0.00439 -0.01158 A5 -0.00342 0.00440 0.01076 -0.01158 0.00439 A6 -0.00098 -0.00098 -0.02153 0.00719 0.00719 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 0.07466 A2 -0.03733 0.08247 A3 -0.03733 -0.04514 0.08247 A4 -0.00143 0.01064 -0.00921 0.08247 A5 -0.00143 -0.00921 0.01064 -0.04514 0.08247 A6 0.00286 -0.00143 -0.00143 -0.03733 -0.03733 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 0.07466 D1 0.00000 0.03199 D2 0.00000 0.00831 0.02507 D3 0.00000 0.00831 -0.00844 0.02507 D4 0.00000 -0.01536 0.00831 0.00831 0.03199 ITU= 0 Eigenvalues --- 0.03325 0.03351 0.04735 0.10692 0.10749 Eigenvalues --- 0.11315 0.14479 0.35866 0.35875 0.36291 Eigenvalues --- 0.36311 0.65444 Angle between quadratic step and forces= 32.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051765 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00025 0.00000 -0.00071 -0.00071 2.05504 R2 2.05575 -0.00025 0.00000 -0.00071 -0.00071 2.05504 R3 2.51464 0.00023 0.00000 0.00049 0.00049 2.51513 R4 2.05575 -0.00025 0.00000 -0.00071 -0.00071 2.05504 R5 2.05575 -0.00025 0.00000 -0.00071 -0.00071 2.05504 A1 2.02832 0.00009 0.00000 0.00098 0.00098 2.02929 A2 2.12743 -0.00005 0.00000 -0.00049 -0.00049 2.12695 A3 2.12743 -0.00005 0.00000 -0.00049 -0.00049 2.12695 A4 2.12743 -0.00005 0.00000 -0.00049 -0.00049 2.12695 A5 2.12743 -0.00005 0.00000 -0.00049 -0.00049 2.12695 A6 2.02832 0.00009 0.00000 0.00098 0.00098 2.02929 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-5.475140D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0879 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.3307 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0879 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.0879 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 116.2142 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.8929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8929 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8929 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8929 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2142 -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-136|Freq|RB3LYP|6-31G(d)|C2H4|JED15|14-Dec- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-2.8021951666,0.232458242,0.|H,-1.8 785623647,0.8072060094,0.|H,-3.7258239458,0.807213057,0.|C,-2.80220047 34,-1.098233782,0.|H,-3.7258332753,-1.6729815494,0.|H,-1.8785716942,-1 .672988597,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874581|RMSD =3.370e-010|RMSF=2.370e-004|ZeroPoint=0.0512116|Thermal=0.0542524|Dipo le=0.,0.,0.|DipoleDeriv=0.1362903,-0.0000007,0.,-0.0000007,0.0122052,0 .,0.,0.,-0.270893,-0.0681456,-0.0785654,0.,-0.0590307,-0.006102,0.,0., 0.,0.1354465,-0.0681447,0.078566,0.,0.0590314,-0.0061032,0.,0.,0.,0.13 54465,0.1362903,-0.0000007,0.,-0.0000007,0.0122052,0.,0.,0.,-0.270893, -0.0681456,-0.0785654,0.,-0.0590307,-0.006102,0.,0.,0.,0.1354465,-0.06 81447,0.078566,0.,0.0590314,-0.0061032,0.,0.,0.,0.1354465|Polar=20.419 7413,0.0000364,30.7945529,0.,0.,8.5111675|PG=C02H [SGH(C2H4)]|NImag=0| |0.63941377,0.00000138,0.88117114,0.,0.,0.10765205,-0.26607616,-0.1245 5388,0.,0.27606854,-0.12084391,-0.13207561,0.,0.13618609,0.13884500,0. ,0.,-0.03618362,0.,0.,0.02431260,-0.26607386,0.12455453,0.,-0.01703052 ,0.01387588,0.,0.27606605,0.12084456,-0.13207730,0.,-0.01387566,0.0103 3408,0.,-0.13618679,0.13884692,0.,0.,-0.03618372,0.,0.,0.00237934,0.,0 .,0.02431268,-0.11546766,-0.00000191,0.,0.00410186,-0.03016909,0.,0.00 410206,0.03016897,0.,0.63941377,-0.00000191,-0.58994556,0.,0.00165294, -0.01353622,0.,-0.00165306,-0.01353645,0.,0.00000138,0.88117114,0.,0., -0.04518817,0.,0.,0.00495173,0.,0.,0.00495174,0.,0.,0.10765205,0.00410 186,0.00165294,0.,0.00156264,0.00077076,0.,0.00137363,-0.00018026,0.,- 0.26607616,-0.12455388,0.,0.27606854,-0.03016909,-0.01353622,0.,0.0007 7076,-0.00501995,0.,0.00018026,0.00145270,0.,-0.12084391,-0.13207561,0 .,0.13618609,0.13884500,0.,0.,0.00495173,0.,0.,0.01318432,0.,0.,-0.008 64437,0.,0.,-0.03618362,0.,0.,0.02431260,0.00410206,-0.00165306,0.,0.0 0137363,0.00018026,0.,0.00156264,-0.00077081,0.,-0.26607386,0.12455453 ,0.,-0.01703052,0.01387588,0.,0.27606605,0.03016897,-0.01353645,0.,-0. 00018026,0.00145270,0.,-0.00077081,-0.00501994,0.,0.12084456,-0.132077 30,0.,-0.01387566,0.01033408,0.,-0.13618679,0.13884692,0.,0.,0.0049517 4,0.,0.,-0.00864437,0.,0.,0.01318432,0.,0.,-0.03618372,0.,0.,0.0023793 4,0.,0.,0.02431268||0.00000023,-0.00061182,0.,0.00017323,0.00018860,0. ,-0.00017341,0.00018868,0.,-0.00000023,0.00061182,0.,-0.00017323,-0.00 018860,0.,0.00017341,-0.00018868,0.|||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:44:45 2017.