Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/80442/Gau-14190.inp -scrdir=/tmp/webmo-5066/80442/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14191. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 17-Oct-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ cyclobutane (planar D4h) ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.5463 B2 1.5463 B3 1.5463 B4 1.11623 B5 1.11623 B6 1.11623 B7 1.11623 B8 1.11623 B9 1.11623 B10 1.11623 B11 1.11623 A1 90. A2 90. A3 113.09602 A4 113.09602 A5 113.09602 A6 113.09602 A7 113.09602 A8 113.09602 A9 113.09602 A10 113.09602 D1 0. D2 115.24273 D3 -115.24273 D4 115.24273 D5 -115.24273 D6 115.24273 D7 -115.24273 D8 115.24273 D9 -115.24273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5463 estimate D2E/DX2 ! ! R2 R(1,4) 1.5463 estimate D2E/DX2 ! ! R3 R(1,11) 1.1162 estimate D2E/DX2 ! ! R4 R(1,12) 1.1162 estimate D2E/DX2 ! ! R5 R(2,3) 1.5463 estimate D2E/DX2 ! ! R6 R(2,9) 1.1162 estimate D2E/DX2 ! ! R7 R(2,10) 1.1162 estimate D2E/DX2 ! ! R8 R(3,4) 1.5463 estimate D2E/DX2 ! ! R9 R(3,7) 1.1162 estimate D2E/DX2 ! ! R10 R(3,8) 1.1162 estimate D2E/DX2 ! ! R11 R(4,5) 1.1162 estimate D2E/DX2 ! ! R12 R(4,6) 1.1162 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 113.096 estimate D2E/DX2 ! ! A3 A(2,1,12) 113.096 estimate D2E/DX2 ! ! A4 A(4,1,11) 113.096 estimate D2E/DX2 ! ! A5 A(4,1,12) 113.096 estimate D2E/DX2 ! ! A6 A(11,1,12) 112.6119 estimate D2E/DX2 ! ! A7 A(1,2,3) 90.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 113.096 estimate D2E/DX2 ! ! A9 A(1,2,10) 113.096 estimate D2E/DX2 ! ! A10 A(3,2,9) 113.096 estimate D2E/DX2 ! ! A11 A(3,2,10) 113.096 estimate D2E/DX2 ! ! A12 A(9,2,10) 112.6119 estimate D2E/DX2 ! ! A13 A(2,3,4) 90.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 113.096 estimate D2E/DX2 ! ! A15 A(2,3,8) 113.096 estimate D2E/DX2 ! ! A16 A(4,3,7) 113.096 estimate D2E/DX2 ! ! A17 A(4,3,8) 113.096 estimate D2E/DX2 ! ! A18 A(7,3,8) 112.6119 estimate D2E/DX2 ! ! A19 A(1,4,3) 90.0 estimate D2E/DX2 ! ! A20 A(1,4,5) 113.096 estimate D2E/DX2 ! ! A21 A(1,4,6) 113.096 estimate D2E/DX2 ! ! A22 A(3,4,5) 113.096 estimate D2E/DX2 ! ! A23 A(3,4,6) 113.096 estimate D2E/DX2 ! ! A24 A(5,4,6) 112.6119 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 115.2427 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -115.2427 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 115.2427 estimate D2E/DX2 ! ! D5 D(11,1,2,9) -129.5145 estimate D2E/DX2 ! ! D6 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -115.2427 estimate D2E/DX2 ! ! D8 D(12,1,2,9) 0.0 estimate D2E/DX2 ! ! D9 D(12,1,2,10) 129.5145 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,5) -115.2427 estimate D2E/DX2 ! ! D12 D(2,1,4,6) 115.2427 estimate D2E/DX2 ! ! D13 D(11,1,4,3) -115.2427 estimate D2E/DX2 ! ! D14 D(11,1,4,5) 129.5145 estimate D2E/DX2 ! ! D15 D(11,1,4,6) 0.0 estimate D2E/DX2 ! ! D16 D(12,1,4,3) 115.2427 estimate D2E/DX2 ! ! D17 D(12,1,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(12,1,4,6) -129.5145 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 115.2427 estimate D2E/DX2 ! ! D21 D(1,2,3,8) -115.2427 estimate D2E/DX2 ! ! D22 D(9,2,3,4) -115.2427 estimate D2E/DX2 ! ! D23 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D24 D(9,2,3,8) 129.5145 estimate D2E/DX2 ! ! D25 D(10,2,3,4) 115.2427 estimate D2E/DX2 ! ! D26 D(10,2,3,7) -129.5145 estimate D2E/DX2 ! ! D27 D(10,2,3,8) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 115.2427 estimate D2E/DX2 ! ! D30 D(2,3,4,6) -115.2427 estimate D2E/DX2 ! ! D31 D(7,3,4,1) -115.2427 estimate D2E/DX2 ! ! D32 D(7,3,4,5) 0.0 estimate D2E/DX2 ! ! D33 D(7,3,4,6) 129.5145 estimate D2E/DX2 ! ! D34 D(8,3,4,1) 115.2427 estimate D2E/DX2 ! ! D35 D(8,3,4,5) -129.5145 estimate D2E/DX2 ! ! D36 D(8,3,4,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.546299 3 6 0 1.546299 0.000000 1.546299 4 6 0 1.546299 0.000000 0.000000 5 1 0 1.984168 0.928719 -0.437868 6 1 0 1.984168 -0.928719 -0.437868 7 1 0 1.984168 0.928719 1.984168 8 1 0 1.984168 -0.928719 1.984168 9 1 0 -0.437868 0.928719 1.984168 10 1 0 -0.437868 -0.928719 1.984168 11 1 0 -0.437868 -0.928719 -0.437868 12 1 0 -0.437868 0.928719 -0.437868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546299 0.000000 3 C 2.186798 1.546299 0.000000 4 C 1.546299 2.186798 1.546299 0.000000 5 H 2.234092 2.955734 2.234092 1.116233 0.000000 6 H 2.234092 2.955734 2.234092 1.116233 1.857438 7 H 2.955734 2.234092 1.116233 2.234092 2.422036 8 H 2.955734 2.234092 1.116233 2.234092 3.052267 9 H 2.234092 1.116233 2.234092 2.955734 3.425276 10 H 2.234092 1.116233 2.234092 2.955734 3.896485 11 H 1.116233 2.234092 2.955734 2.234092 3.052267 12 H 1.116233 2.234092 2.955734 2.234092 2.422036 6 7 8 9 10 6 H 0.000000 7 H 3.052267 0.000000 8 H 2.422036 1.857438 0.000000 9 H 3.896485 2.422036 3.052267 0.000000 10 H 3.425276 3.052267 2.422036 1.857438 0.000000 11 H 2.422036 3.896485 3.425276 3.052267 2.422036 12 H 3.052267 3.425276 3.896485 2.422036 3.052267 11 12 11 H 0.000000 12 H 1.857438 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.093399 0.000000 2 6 0 -1.093399 0.000000 0.000000 3 6 0 0.000000 -1.093399 0.000000 4 6 0 1.093399 0.000000 0.000000 5 1 0 1.712638 0.000000 0.928719 6 1 0 1.712638 0.000000 -0.928719 7 1 0 0.000000 -1.712638 0.928719 8 1 0 0.000000 -1.712638 -0.928719 9 1 0 -1.712638 0.000000 0.928719 10 1 0 -1.712638 0.000000 -0.928719 11 1 0 0.000000 1.712638 -0.928719 12 1 0 0.000000 1.712638 0.928719 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6460643 10.6460643 6.2366560 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.2268386889 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 6 6 6 2 10 13 13 NBsUse= 76 1.00D-06 NBFU= 20 6 6 6 2 10 13 13 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (EU) (EU) (B2U) Virtual (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2G) (B1G) (B2U) (B1G) (B2G) (A2U) (A1G) (EU) (EU) (EU) (EU) (B1G) (A1G) (EG) (EG) (A2G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (B1U) (EU) (EU) (B2G) (B2U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (B1G) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5315415. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.206323886 A.U. after 10 cycles Convg = 0.4046D-08 -V/T = 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (B1G) (B2U) (A2G) (B1G) (B2G) (A2U) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17672 -10.17653 -10.17653 -10.17635 -0.82921 Alpha occ. eigenvalues -- -0.64610 -0.64610 -0.51823 -0.48199 -0.45660 Alpha occ. eigenvalues -- -0.38397 -0.38397 -0.35015 -0.30583 -0.28806 Alpha occ. eigenvalues -- -0.28806 Alpha virt. eigenvalues -- 0.08075 0.08846 0.13524 0.13524 0.17960 Alpha virt. eigenvalues -- 0.17960 0.19363 0.19363 0.19485 0.26817 Alpha virt. eigenvalues -- 0.27104 0.36994 0.50859 0.53005 0.54258 Alpha virt. eigenvalues -- 0.56516 0.56516 0.64302 0.64302 0.70245 Alpha virt. eigenvalues -- 0.75233 0.75233 0.76750 0.77322 0.83791 Alpha virt. eigenvalues -- 0.85817 0.85817 0.86680 0.91371 0.91371 Alpha virt. eigenvalues -- 0.94949 0.99022 1.26465 1.31356 1.31356 Alpha virt. eigenvalues -- 1.35259 1.71945 1.72353 1.93023 1.93023 Alpha virt. eigenvalues -- 1.94780 1.97139 1.97139 2.01004 2.02422 Alpha virt. eigenvalues -- 2.06115 2.06115 2.15888 2.24516 2.24516 Alpha virt. eigenvalues -- 2.39910 2.52411 2.52411 2.64451 2.66194 Alpha virt. eigenvalues -- 2.86262 4.08721 4.32753 4.32753 4.72968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063712 0.367424 -0.161524 0.367424 -0.031641 -0.031641 2 C 0.367424 5.063712 0.367424 -0.161524 0.009003 0.009003 3 C -0.161524 0.367424 5.063712 0.367424 -0.031641 -0.031641 4 C 0.367424 -0.161524 0.367424 5.063712 0.368159 0.368159 5 H -0.031641 0.009003 -0.031641 0.368159 0.593215 -0.027903 6 H -0.031641 0.009003 -0.031641 0.368159 -0.027903 0.593215 7 H 0.009003 -0.031641 0.368159 -0.031641 -0.008843 0.003457 8 H 0.009003 -0.031641 0.368159 -0.031641 0.003457 -0.008843 9 H -0.031641 0.368159 -0.031641 0.009003 -0.000379 -0.000439 10 H -0.031641 0.368159 -0.031641 0.009003 -0.000439 -0.000379 11 H 0.368159 -0.031641 0.009003 -0.031641 0.003457 -0.008843 12 H 0.368159 -0.031641 0.009003 -0.031641 -0.008843 0.003457 7 8 9 10 11 12 1 C 0.009003 0.009003 -0.031641 -0.031641 0.368159 0.368159 2 C -0.031641 -0.031641 0.368159 0.368159 -0.031641 -0.031641 3 C 0.368159 0.368159 -0.031641 -0.031641 0.009003 0.009003 4 C -0.031641 -0.031641 0.009003 0.009003 -0.031641 -0.031641 5 H -0.008843 0.003457 -0.000379 -0.000439 0.003457 -0.008843 6 H 0.003457 -0.008843 -0.000439 -0.000379 -0.008843 0.003457 7 H 0.593215 -0.027903 -0.008843 0.003457 -0.000439 -0.000379 8 H -0.027903 0.593215 0.003457 -0.008843 -0.000379 -0.000439 9 H -0.008843 0.003457 0.593215 -0.027903 0.003457 -0.008843 10 H 0.003457 -0.008843 -0.027903 0.593215 -0.008843 0.003457 11 H -0.000439 -0.000379 0.003457 -0.008843 0.593215 -0.027903 12 H -0.000379 -0.000439 -0.008843 0.003457 -0.027903 0.593215 Mulliken atomic charges: 1 1 C -0.264797 2 C -0.264797 3 C -0.264797 4 C -0.264797 5 H 0.132398 6 H 0.132398 7 H 0.132398 8 H 0.132398 9 H 0.132398 10 H 0.132398 11 H 0.132398 12 H 0.132398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 270.4733 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= -27.5562 YY= -27.5562 ZZ= -25.0172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8463 YY= -0.8463 ZZ= 1.6927 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= -161.1708 YYYY= -161.1708 ZZZZ= -55.5168 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.5822 XXZZ= -32.8660 YYZZ= -32.8660 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.262268386889D+02 E-N=-6.154425100290D+02 KE= 1.554923795489D+02 Symmetry AG KE= 7.082841384024D+01 Symmetry B1G KE= 2.418397075733D+00 Symmetry B2G KE= 1.956450047060D+00 Symmetry B3G KE= 1.956450047060D+00 Symmetry AU KE= 5.686883030997D-33 Symmetry B1U KE= 3.856491734469D+00 Symmetry B2U KE= 3.723808840217D+01 Symmetry B3U KE= 3.723808840217D+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 -0.009891861 0.000000000 -0.009891861 2 6 -0.009891861 0.000000000 0.009891861 3 6 0.009891861 0.000000000 0.009891861 4 6 0.009891861 0.000000000 -0.009891861 5 1 -0.000734244 -0.016027399 0.000734244 6 1 -0.000734244 0.016027399 0.000734244 7 1 -0.000734244 -0.016027399 -0.000734244 8 1 -0.000734244 0.016027399 -0.000734244 9 1 0.000734244 -0.016027399 -0.000734244 10 1 0.000734244 0.016027399 -0.000734244 11 1 0.000734244 0.016027399 0.000734244 12 1 0.000734244 -0.016027399 0.000734244 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027399 RMS 0.008892002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013911032 RMS 0.005476245 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.02332 0.02332 0.03328 0.04795 Eigenvalues --- 0.04795 0.04795 0.04795 0.05598 0.06055 Eigenvalues --- 0.06055 0.06380 0.06380 0.06571 0.07833 Eigenvalues --- 0.07833 0.08904 0.21473 0.26226 0.26226 Eigenvalues --- 0.27968 0.27968 0.31949 0.31949 0.31949 Eigenvalues --- 0.31949 0.31949 0.31949 0.31949 0.31949 RFO step: Lambda=-1.00009853D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02991347 RMS(Int)= 0.00064823 Iteration 2 RMS(Cart)= 0.00052143 RMS(Int)= 0.00015594 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015594 ClnCor: largest displacement from symmetrization is 3.21D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92208 0.00842 0.00000 0.02908 0.02908 2.95116 R2 2.92208 0.00842 0.00000 0.02908 0.02908 2.95116 R3 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R4 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R5 2.92208 0.00842 0.00000 0.02908 0.02908 2.95116 R6 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R7 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R8 2.92208 0.00842 0.00000 0.02908 0.02908 2.95116 R9 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R10 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R11 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 R12 2.10937 -0.01391 0.00000 -0.04222 -0.04222 2.06715 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A3 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A4 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A5 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A6 1.96545 -0.00483 0.00000 -0.06382 -0.06353 1.90192 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A9 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A10 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A11 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A12 1.96545 -0.00483 0.00000 -0.06382 -0.06353 1.90192 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A15 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A16 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A17 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A18 1.96545 -0.00483 0.00000 -0.06382 -0.06353 1.90192 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A21 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A22 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A23 1.97390 0.00155 0.00000 0.02041 0.02019 1.99408 A24 1.96545 -0.00483 0.00000 -0.06382 -0.06353 1.90192 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D3 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D4 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D5 -2.26046 0.00404 0.00000 0.05334 0.05356 -2.20689 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.26046 -0.00404 0.00000 -0.05334 -0.05356 2.20689 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D12 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D13 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D14 2.26046 -0.00404 0.00000 -0.05334 -0.05356 2.20689 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.26046 0.00404 0.00000 0.05334 0.05356 -2.20689 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D21 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D22 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.26046 -0.00404 0.00000 -0.05334 -0.05356 2.20689 D25 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D26 -2.26046 0.00404 0.00000 0.05334 0.05356 -2.20689 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D30 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D31 -2.01137 -0.00202 0.00000 -0.02667 -0.02678 -2.03815 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.26046 -0.00404 0.00000 -0.05334 -0.05356 2.20689 D34 2.01137 0.00202 0.00000 0.02667 0.02678 2.03815 D35 -2.26046 0.00404 0.00000 0.05334 0.05356 -2.20689 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013911 0.000450 NO RMS Force 0.005476 0.000300 NO Maximum Displacement 0.072415 0.001800 NO RMS Displacement 0.029954 0.001200 NO Predicted change in Energy=-5.397142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007694 0.000000 -0.007694 2 6 0 -0.007694 0.000000 1.553993 3 6 0 1.553993 0.000000 1.553993 4 6 0 1.553993 0.000000 -0.007694 5 1 0 2.003320 0.890398 -0.457020 6 1 0 2.003320 -0.890398 -0.457020 7 1 0 2.003320 0.890398 2.003320 8 1 0 2.003320 -0.890398 2.003320 9 1 0 -0.457020 0.890398 2.003320 10 1 0 -0.457020 -0.890398 2.003320 11 1 0 -0.457020 -0.890398 -0.457020 12 1 0 -0.457020 0.890398 -0.457020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561687 0.000000 3 C 2.208559 1.561687 0.000000 4 C 1.561687 2.208559 1.561687 0.000000 5 H 2.244745 2.980127 2.244745 1.093891 0.000000 6 H 2.244745 2.980127 2.244745 1.093891 1.780797 7 H 2.980127 2.244745 1.093891 2.244745 2.460340 8 H 2.980127 2.244745 1.093891 2.244745 3.037188 9 H 2.244745 1.093891 2.244745 2.980127 3.479446 10 H 2.244745 1.093891 2.244745 2.980127 3.908680 11 H 1.093891 2.244745 2.980127 2.244745 3.037188 12 H 1.093891 2.244745 2.980127 2.244745 2.460340 6 7 8 9 10 6 H 0.000000 7 H 3.037188 0.000000 8 H 2.460340 1.780797 0.000000 9 H 3.908680 2.460340 3.037188 0.000000 10 H 3.479446 3.037188 2.460340 1.780797 0.000000 11 H 2.460340 3.908680 3.479446 3.037188 2.460340 12 H 3.037188 3.479446 3.908680 2.460340 3.037188 11 12 11 H 0.000000 12 H 1.780797 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.104279 0.000000 2 6 0 -1.104279 0.000000 0.000000 3 6 0 0.000000 -1.104279 0.000000 4 6 0 1.104279 0.000000 0.000000 5 1 0 1.739723 0.000000 0.890398 6 1 0 1.739723 0.000000 -0.890398 7 1 0 0.000000 -1.739723 0.890398 8 1 0 0.000000 -1.739723 -0.890398 9 1 0 -1.739723 0.000000 0.890398 10 1 0 -1.739723 0.000000 -0.890398 11 1 0 0.000000 1.739723 -0.890398 12 1 0 0.000000 1.739723 0.890398 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5595783 10.5595783 6.0936511 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.8735269999 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 6 6 6 2 10 13 13 NBsUse= 76 1.00D-06 NBFU= 20 6 6 6 2 10 13 13 Initial guess read from the read-write file. 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 (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (B1G) (B2U) (A2G) (B1G) (B2G) (A2U) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5315415. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.211672126 A.U. after 10 cycles Convg = 0.5282D-08 -V/T = 2.0103 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 0.003561776 0.000000000 0.003561776 2 6 0.003561776 0.000000000 -0.003561776 3 6 -0.003561776 0.000000000 -0.003561776 4 6 -0.003561776 0.000000000 0.003561776 5 1 0.001025002 -0.000759261 -0.001025002 6 1 0.001025002 0.000759261 -0.001025002 7 1 0.001025002 -0.000759261 0.001025002 8 1 0.001025002 0.000759261 0.001025002 9 1 -0.001025002 -0.000759261 0.001025002 10 1 -0.001025002 0.000759261 0.001025002 11 1 -0.001025002 0.000759261 -0.001025002 12 1 -0.001025002 -0.000759261 -0.001025002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561776 RMS 0.001847761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001511772 RMS 0.000554356 Search for a local minimum. Step number 2 out of a maximum of 82 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= -5.35D-03 DEPred=-5.40D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.2011D-01 Trust test= 9.91D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02260 0.02260 0.03393 0.04880 Eigenvalues --- 0.04880 0.04880 0.04880 0.05401 0.05831 Eigenvalues --- 0.05831 0.06071 0.06211 0.06211 0.07852 Eigenvalues --- 0.07852 0.09006 0.21309 0.26169 0.26169 Eigenvalues --- 0.27968 0.28651 0.31949 0.31949 0.31949 Eigenvalues --- 0.31949 0.31949 0.31949 0.31949 0.33785 RFO step: Lambda=-1.99758798D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06129. Iteration 1 RMS(Cart)= 0.00434912 RMS(Int)= 0.00002758 Iteration 2 RMS(Cart)= 0.00002071 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001901 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95116 -0.00151 0.00178 -0.00727 -0.00549 2.94567 R2 2.95116 -0.00151 0.00178 -0.00727 -0.00549 2.94567 R3 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R4 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R5 2.95116 -0.00151 0.00178 -0.00727 -0.00549 2.94567 R6 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R7 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R8 2.95116 -0.00151 0.00178 -0.00727 -0.00549 2.94567 R9 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R10 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R11 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 R12 2.06715 0.00022 -0.00259 0.00296 0.00038 2.06753 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A3 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A4 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A5 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A6 1.90192 -0.00094 -0.00389 -0.01140 -0.01526 1.88666 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A9 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A10 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A11 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A12 1.90192 -0.00094 -0.00389 -0.01140 -0.01526 1.88666 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A15 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A16 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A17 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A18 1.90192 -0.00094 -0.00389 -0.01140 -0.01526 1.88666 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A21 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A22 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A23 1.99408 0.00030 0.00124 0.00360 0.00481 1.99889 A24 1.90192 -0.00094 -0.00389 -0.01140 -0.01526 1.88666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D3 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D4 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D5 -2.20689 0.00080 0.00328 0.00970 0.01301 -2.19389 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.20689 -0.00080 -0.00328 -0.00970 -0.01301 2.19389 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D12 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D13 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D14 2.20689 -0.00080 -0.00328 -0.00970 -0.01301 2.19389 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.20689 0.00080 0.00328 0.00970 0.01301 -2.19389 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D21 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D22 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.20689 -0.00080 -0.00328 -0.00970 -0.01301 2.19389 D25 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D26 -2.20689 0.00080 0.00328 0.00970 0.01301 -2.19389 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D30 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D31 -2.03815 -0.00040 -0.00164 -0.00485 -0.00650 -2.04465 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.20689 -0.00080 -0.00328 -0.00970 -0.01301 2.19389 D34 2.03815 0.00040 0.00164 0.00485 0.00650 2.04465 D35 -2.20689 0.00080 0.00328 0.00970 0.01301 -2.19389 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.008906 0.001800 NO RMS Displacement 0.004351 0.001200 NO Predicted change in Energy=-1.216440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006241 0.000000 -0.006241 2 6 0 -0.006241 0.000000 1.552540 3 6 0 1.552540 0.000000 1.552540 4 6 0 1.552540 0.000000 -0.006241 5 1 0 2.006740 0.885685 -0.460440 6 1 0 2.006740 -0.885685 -0.460440 7 1 0 2.006740 0.885685 2.006740 8 1 0 2.006740 -0.885685 2.006740 9 1 0 -0.460440 0.885685 2.006740 10 1 0 -0.460440 -0.885685 2.006740 11 1 0 -0.460440 -0.885685 -0.460440 12 1 0 -0.460440 0.885685 -0.460440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558781 0.000000 3 C 2.204449 1.558781 0.000000 4 C 1.558781 2.204449 1.558781 0.000000 5 H 2.245624 2.981379 2.245624 1.094090 0.000000 6 H 2.245624 2.981379 2.245624 1.094090 1.771371 7 H 2.981379 2.245624 1.094090 2.245624 2.467180 8 H 2.981379 2.245624 1.094090 2.245624 3.037224 9 H 2.245624 1.094090 2.245624 2.981379 3.489120 10 H 2.245624 1.094090 2.245624 2.981379 3.913018 11 H 1.094090 2.245624 2.981379 2.245624 3.037224 12 H 1.094090 2.245624 2.981379 2.245624 2.467180 6 7 8 9 10 6 H 0.000000 7 H 3.037224 0.000000 8 H 2.467180 1.771371 0.000000 9 H 3.913018 2.467180 3.037224 0.000000 10 H 3.489120 3.037224 2.467180 1.771371 0.000000 11 H 2.467180 3.913018 3.489120 3.037224 2.467180 12 H 3.037224 3.489120 3.913018 2.467180 3.037224 11 12 11 H 0.000000 12 H 1.771371 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.102224 0.000000 2 6 0 -1.102224 0.000000 0.000000 3 6 0 0.000000 -1.102224 0.000000 4 6 0 1.102224 0.000000 0.000000 5 1 0 1.744560 0.000000 0.885685 6 1 0 1.744560 0.000000 -0.885685 7 1 0 0.000000 -1.744560 0.885685 8 1 0 0.000000 -1.744560 -0.885685 9 1 0 -1.744560 0.000000 0.885685 10 1 0 -1.744560 0.000000 -0.885685 11 1 0 0.000000 1.744560 -0.885685 12 1 0 0.000000 1.744560 0.885685 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5835431 10.5835431 6.0996646 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.9792471828 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 6 6 6 2 10 13 13 NBsUse= 76 1.00D-06 NBFU= 20 6 6 6 2 10 13 13 Initial guess read from the read-write file. 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 (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (B1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5315415. SCF Done: E(RB3LYP) = -157.211823381 A.U. after 6 cycles Convg = 0.9102D-08 -V/T = 2.0103 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 0.001366864 0.000000000 0.001366864 2 6 0.001366864 0.000000000 -0.001366864 3 6 -0.001366864 0.000000000 -0.001366864 4 6 -0.001366864 0.000000000 0.001366864 5 1 0.000362713 0.000049814 -0.000362713 6 1 0.000362713 -0.000049814 -0.000362713 7 1 0.000362713 0.000049814 0.000362713 8 1 0.000362713 -0.000049814 0.000362713 9 1 -0.000362713 0.000049814 0.000362713 10 1 -0.000362713 -0.000049814 0.000362713 11 1 -0.000362713 -0.000049814 -0.000362713 12 1 -0.000362713 0.000049814 -0.000362713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366864 RMS 0.000688625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000641439 RMS 0.000213735 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-04 DEPred=-1.22D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 5.88D-02 DXNew= 8.4853D-01 1.7630D-01 Trust test= 1.24D+00 RLast= 5.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1066429 trying DSYEV. Eigenvalues --- 0.00230 0.02242 0.02242 0.03410 0.04856 Eigenvalues --- 0.04902 0.04902 0.04902 0.04902 0.05354 Eigenvalues --- 0.05776 0.05776 0.06168 0.06168 0.07859 Eigenvalues --- 0.07859 0.09031 0.21271 0.26144 0.26144 Eigenvalues --- 0.27419 0.27968 0.31949 0.31949 0.31949 Eigenvalues --- 0.31949 0.31949 0.31949 0.31949 0.33982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.69023635D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36480 -0.36480 Iteration 1 RMS(Cart)= 0.00133760 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 ClnCor: largest displacement from symmetrization is 3.55D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94567 -0.00064 -0.00200 -0.00108 -0.00309 2.94258 R2 2.94567 -0.00064 -0.00200 -0.00108 -0.00309 2.94258 R3 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R4 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R5 2.94567 -0.00064 -0.00200 -0.00108 -0.00309 2.94258 R6 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R7 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R8 2.94567 -0.00064 -0.00200 -0.00108 -0.00309 2.94258 R9 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R10 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R11 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 R12 2.06753 0.00034 0.00014 0.00110 0.00124 2.06877 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A3 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A4 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A5 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A6 1.88666 -0.00022 -0.00557 0.00027 -0.00529 1.88137 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A9 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A10 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A11 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A12 1.88666 -0.00022 -0.00557 0.00027 -0.00529 1.88137 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A15 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A16 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A17 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A18 1.88666 -0.00022 -0.00557 0.00027 -0.00529 1.88137 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A21 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A22 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A23 1.99889 0.00007 0.00175 -0.00008 0.00166 2.00056 A24 1.88666 -0.00022 -0.00557 0.00027 -0.00529 1.88137 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D3 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D4 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D5 -2.19389 0.00019 0.00475 -0.00023 0.00452 -2.18936 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.19389 -0.00019 -0.00475 0.00023 -0.00452 2.18936 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D12 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D13 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D14 2.19389 -0.00019 -0.00475 0.00023 -0.00452 2.18936 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.19389 0.00019 0.00475 -0.00023 0.00452 -2.18936 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D21 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D22 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.19389 -0.00019 -0.00475 0.00023 -0.00452 2.18936 D25 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D26 -2.19389 0.00019 0.00475 -0.00023 0.00452 -2.18936 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D30 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D31 -2.04465 -0.00010 -0.00237 0.00011 -0.00226 -2.04691 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.19389 -0.00019 -0.00475 0.00023 -0.00452 2.18936 D34 2.04465 0.00010 0.00237 -0.00011 0.00226 2.04691 D35 -2.19389 0.00019 0.00475 -0.00023 0.00452 -2.18936 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.410777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005424 0.000000 -0.005424 2 6 0 -0.005424 0.000000 1.551723 3 6 0 1.551723 0.000000 1.551723 4 6 0 1.551723 0.000000 -0.005424 5 1 0 2.007851 0.884513 -0.461552 6 1 0 2.007851 -0.884513 -0.461552 7 1 0 2.007851 0.884513 2.007851 8 1 0 2.007851 -0.884513 2.007851 9 1 0 -0.461552 0.884513 2.007851 10 1 0 -0.461552 -0.884513 2.007851 11 1 0 -0.461552 -0.884513 -0.461552 12 1 0 -0.461552 0.884513 -0.461552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557147 0.000000 3 C 2.202138 1.557147 0.000000 4 C 1.557147 2.202138 1.557147 0.000000 5 H 2.245816 2.981428 2.245816 1.094746 0.000000 6 H 2.245816 2.981428 2.245816 1.094746 1.769026 7 H 2.981428 2.245816 1.094746 2.245816 2.469403 8 H 2.981428 2.245816 1.094746 2.245816 3.037664 9 H 2.245816 1.094746 2.245816 2.981428 3.492263 10 H 2.245816 1.094746 2.245816 2.981428 3.914761 11 H 1.094746 2.245816 2.981428 2.245816 3.037664 12 H 1.094746 2.245816 2.981428 2.245816 2.469403 6 7 8 9 10 6 H 0.000000 7 H 3.037664 0.000000 8 H 2.469403 1.769026 0.000000 9 H 3.914761 2.469403 3.037664 0.000000 10 H 3.492263 3.037664 2.469403 1.769026 0.000000 11 H 2.469403 3.914761 3.492263 3.037664 2.469403 12 H 3.037664 3.492263 3.914761 2.469403 3.037664 11 12 11 H 0.000000 12 H 1.769026 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.101069 0.000000 2 6 0 -1.101069 0.000000 0.000000 3 6 0 0.000000 -1.101069 0.000000 4 6 0 1.101069 0.000000 0.000000 5 1 0 1.746131 0.000000 0.884513 6 1 0 1.746131 0.000000 -0.884513 7 1 0 0.000000 -1.746131 0.884513 8 1 0 0.000000 -1.746131 -0.884513 9 1 0 -1.746131 0.000000 0.884513 10 1 0 -1.746131 0.000000 -0.884513 11 1 0 0.000000 1.746131 -0.884513 12 1 0 0.000000 1.746131 0.884513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5959080 10.5959080 6.1054110 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0317559387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 6 6 6 2 10 13 13 NBsUse= 76 1.00D-06 NBFU= 20 6 6 6 2 10 13 13 Initial guess read from the read-write file. 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 (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (B1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5315415. SCF Done: E(RB3LYP) = -157.211837574 A.U. after 6 cycles Convg = 0.3549D-08 -V/T = 2.0103 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 0.000031816 0.000000000 0.000031816 2 6 0.000031816 0.000000000 -0.000031816 3 6 -0.000031816 0.000000000 -0.000031816 4 6 -0.000031816 0.000000000 0.000031816 5 1 0.000000728 0.000013872 -0.000000728 6 1 0.000000728 -0.000013872 -0.000000728 7 1 0.000000728 0.000013872 0.000000728 8 1 0.000000728 -0.000013872 0.000000728 9 1 -0.000000728 0.000013872 0.000000728 10 1 -0.000000728 -0.000013872 0.000000728 11 1 -0.000000728 -0.000013872 -0.000000728 12 1 -0.000000728 0.000013872 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031816 RMS 0.000016369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030360 RMS 0.000008384 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-05 DEPred=-1.41D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3794D-02 Trust test= 1.01D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.02235 0.02235 0.03416 0.04855 Eigenvalues --- 0.04910 0.04910 0.04910 0.04910 0.05338 Eigenvalues --- 0.05756 0.05756 0.06153 0.06153 0.07861 Eigenvalues --- 0.07861 0.09040 0.21259 0.26135 0.26135 Eigenvalues --- 0.26723 0.27968 0.31949 0.31949 0.31949 Eigenvalues --- 0.31949 0.31949 0.31949 0.31949 0.32054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.76782453D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05292 -0.07349 0.02058 Iteration 1 RMS(Cart)= 0.00004351 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 7.44D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94258 -0.00003 -0.00005 -0.00006 -0.00011 2.94247 R2 2.94258 -0.00003 -0.00005 -0.00006 -0.00011 2.94247 R3 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R4 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R5 2.94258 -0.00003 -0.00005 -0.00006 -0.00011 2.94247 R6 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R7 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R8 2.94258 -0.00003 -0.00005 -0.00006 -0.00011 2.94247 R9 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R10 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R11 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 R12 2.06877 0.00001 0.00006 -0.00003 0.00003 2.06880 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A3 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A4 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A5 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A6 1.88137 0.00000 0.00003 0.00002 0.00006 1.88142 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A9 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A10 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A11 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A12 1.88137 0.00000 0.00003 0.00002 0.00006 1.88142 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A15 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A16 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A17 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A18 1.88137 0.00000 0.00003 0.00002 0.00006 1.88142 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A21 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A22 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A23 2.00056 0.00000 -0.00001 -0.00001 -0.00002 2.00054 A24 1.88137 0.00000 0.00003 0.00002 0.00006 1.88142 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D3 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D4 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D5 -2.18936 0.00000 -0.00003 -0.00002 -0.00005 -2.18941 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.18936 0.00000 0.00003 0.00002 0.00005 2.18941 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D12 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D13 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D14 2.18936 0.00000 0.00003 0.00002 0.00005 2.18941 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.18936 0.00000 -0.00003 -0.00002 -0.00005 -2.18941 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D21 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D22 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.18936 0.00000 0.00003 0.00002 0.00005 2.18941 D25 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D26 -2.18936 0.00000 -0.00003 -0.00002 -0.00005 -2.18941 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D30 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D31 -2.04691 0.00000 0.00001 0.00001 0.00002 -2.04689 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.18936 0.00000 0.00003 0.00002 0.00005 2.18941 D34 2.04691 0.00000 -0.00001 -0.00001 -0.00002 2.04689 D35 -2.18936 0.00000 -0.00003 -0.00002 -0.00005 -2.18941 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-9.785963D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5571 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5571 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5571 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 114.6234 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.6234 -DE/DX = 0.0 ! ! A4 A(4,1,11) 114.6234 -DE/DX = 0.0 ! ! A5 A(4,1,12) 114.6234 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.6234 -DE/DX = 0.0 ! ! A9 A(1,2,10) 114.6234 -DE/DX = 0.0 ! ! A10 A(3,2,9) 114.6234 -DE/DX = 0.0 ! ! A11 A(3,2,10) 114.6234 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7945 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.0 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.6234 -DE/DX = 0.0 ! ! A15 A(2,3,8) 114.6234 -DE/DX = 0.0 ! ! A16 A(4,3,7) 114.6234 -DE/DX = 0.0 ! ! A17 A(4,3,8) 114.6234 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.7945 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.0 -DE/DX = 0.0 ! ! A20 A(1,4,5) 114.6234 -DE/DX = 0.0 ! ! A21 A(1,4,6) 114.6234 -DE/DX = 0.0 ! ! A22 A(3,4,5) 114.6234 -DE/DX = 0.0 ! ! A23 A(3,4,6) 114.6234 -DE/DX = 0.0 ! ! A24 A(5,4,6) 107.7945 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 117.2794 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -117.2794 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 117.2794 -DE/DX = 0.0 ! ! D5 D(11,1,2,9) -125.4412 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -117.2794 -DE/DX = 0.0 ! ! D8 D(12,1,2,9) 0.0 -DE/DX = 0.0 ! ! D9 D(12,1,2,10) 125.4412 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) -117.2794 -DE/DX = 0.0 ! ! D12 D(2,1,4,6) 117.2794 -DE/DX = 0.0 ! ! D13 D(11,1,4,3) -117.2794 -DE/DX = 0.0 ! ! D14 D(11,1,4,5) 125.4412 -DE/DX = 0.0 ! ! D15 D(11,1,4,6) 0.0 -DE/DX = 0.0 ! ! D16 D(12,1,4,3) 117.2794 -DE/DX = 0.0 ! ! D17 D(12,1,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(12,1,4,6) -125.4412 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 117.2794 -DE/DX = 0.0 ! ! D21 D(1,2,3,8) -117.2794 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -117.2794 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,3,8) 125.4412 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) 117.2794 -DE/DX = 0.0 ! ! D26 D(10,2,3,7) -125.4412 -DE/DX = 0.0 ! ! D27 D(10,2,3,8) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 117.2794 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) -117.2794 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) -117.2794 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 125.4412 -DE/DX = 0.0 ! ! D34 D(8,3,4,1) 117.2794 -DE/DX = 0.0 ! ! D35 D(8,3,4,5) -125.4412 -DE/DX = 0.0 ! ! D36 D(8,3,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005424 0.000000 -0.005424 2 6 0 -0.005424 0.000000 1.551723 3 6 0 1.551723 0.000000 1.551723 4 6 0 1.551723 0.000000 -0.005424 5 1 0 2.007851 0.884513 -0.461552 6 1 0 2.007851 -0.884513 -0.461552 7 1 0 2.007851 0.884513 2.007851 8 1 0 2.007851 -0.884513 2.007851 9 1 0 -0.461552 0.884513 2.007851 10 1 0 -0.461552 -0.884513 2.007851 11 1 0 -0.461552 -0.884513 -0.461552 12 1 0 -0.461552 0.884513 -0.461552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557147 0.000000 3 C 2.202138 1.557147 0.000000 4 C 1.557147 2.202138 1.557147 0.000000 5 H 2.245816 2.981428 2.245816 1.094746 0.000000 6 H 2.245816 2.981428 2.245816 1.094746 1.769026 7 H 2.981428 2.245816 1.094746 2.245816 2.469403 8 H 2.981428 2.245816 1.094746 2.245816 3.037664 9 H 2.245816 1.094746 2.245816 2.981428 3.492263 10 H 2.245816 1.094746 2.245816 2.981428 3.914761 11 H 1.094746 2.245816 2.981428 2.245816 3.037664 12 H 1.094746 2.245816 2.981428 2.245816 2.469403 6 7 8 9 10 6 H 0.000000 7 H 3.037664 0.000000 8 H 2.469403 1.769026 0.000000 9 H 3.914761 2.469403 3.037664 0.000000 10 H 3.492263 3.037664 2.469403 1.769026 0.000000 11 H 2.469403 3.914761 3.492263 3.037664 2.469403 12 H 3.037664 3.492263 3.914761 2.469403 3.037664 11 12 11 H 0.000000 12 H 1.769026 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.101069 0.000000 2 6 0 -1.101069 0.000000 0.000000 3 6 0 0.000000 -1.101069 0.000000 4 6 0 1.101069 0.000000 0.000000 5 1 0 1.746131 0.000000 0.884513 6 1 0 1.746131 0.000000 -0.884513 7 1 0 0.000000 -1.746131 0.884513 8 1 0 0.000000 -1.746131 -0.884513 9 1 0 -1.746131 0.000000 0.884513 10 1 0 -1.746131 0.000000 -0.884513 11 1 0 0.000000 1.746131 -0.884513 12 1 0 0.000000 1.746131 0.884513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5959080 10.5959080 6.1054110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17408 -10.17390 -10.17390 -10.17373 -0.82308 Alpha occ. eigenvalues -- -0.64999 -0.64999 -0.53257 -0.47432 -0.46488 Alpha occ. eigenvalues -- -0.37994 -0.37994 -0.34652 -0.30529 -0.29486 Alpha occ. eigenvalues -- -0.29486 Alpha virt. eigenvalues -- 0.09468 0.09528 0.13351 0.13351 0.18715 Alpha virt. eigenvalues -- 0.18715 0.19466 0.19960 0.19960 0.26305 Alpha virt. eigenvalues -- 0.27067 0.37999 0.51096 0.51313 0.55509 Alpha virt. eigenvalues -- 0.58140 0.58140 0.63868 0.63868 0.69626 Alpha virt. eigenvalues -- 0.72280 0.72280 0.76339 0.77913 0.84936 Alpha virt. eigenvalues -- 0.87362 0.87362 0.88246 0.94131 0.94131 Alpha virt. eigenvalues -- 0.96691 0.99428 1.29077 1.29273 1.29273 Alpha virt. eigenvalues -- 1.35838 1.59088 1.70832 1.91186 1.91186 Alpha virt. eigenvalues -- 1.93920 1.97516 1.97749 1.97749 2.02181 Alpha virt. eigenvalues -- 2.04242 2.04242 2.14827 2.28630 2.28630 Alpha virt. eigenvalues -- 2.38525 2.51928 2.51928 2.64347 2.71788 Alpha virt. eigenvalues -- 2.85026 4.08736 4.32369 4.32369 4.70278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043610 0.372187 -0.153065 0.372187 -0.029402 -0.029402 2 C 0.372187 5.043610 0.372187 -0.153065 0.007881 0.007881 3 C -0.153065 0.372187 5.043610 0.372187 -0.029402 -0.029402 4 C 0.372187 -0.153065 0.372187 5.043610 0.369690 0.369690 5 H -0.029402 0.007881 -0.029402 0.369690 0.591319 -0.036345 6 H -0.029402 0.007881 -0.029402 0.369690 -0.036345 0.591319 7 H 0.007881 -0.029402 0.369690 -0.029402 -0.008205 0.003555 8 H 0.007881 -0.029402 0.369690 -0.029402 0.003555 -0.008205 9 H -0.029402 0.369690 -0.029402 0.007881 -0.000279 -0.000387 10 H -0.029402 0.369690 -0.029402 0.007881 -0.000387 -0.000279 11 H 0.369690 -0.029402 0.007881 -0.029402 0.003555 -0.008205 12 H 0.369690 -0.029402 0.007881 -0.029402 -0.008205 0.003555 7 8 9 10 11 12 1 C 0.007881 0.007881 -0.029402 -0.029402 0.369690 0.369690 2 C -0.029402 -0.029402 0.369690 0.369690 -0.029402 -0.029402 3 C 0.369690 0.369690 -0.029402 -0.029402 0.007881 0.007881 4 C -0.029402 -0.029402 0.007881 0.007881 -0.029402 -0.029402 5 H -0.008205 0.003555 -0.000279 -0.000387 0.003555 -0.008205 6 H 0.003555 -0.008205 -0.000387 -0.000279 -0.008205 0.003555 7 H 0.591319 -0.036345 -0.008205 0.003555 -0.000387 -0.000279 8 H -0.036345 0.591319 0.003555 -0.008205 -0.000279 -0.000387 9 H -0.008205 0.003555 0.591319 -0.036345 0.003555 -0.008205 10 H 0.003555 -0.008205 -0.036345 0.591319 -0.008205 0.003555 11 H -0.000387 -0.000279 0.003555 -0.008205 0.591319 -0.036345 12 H -0.000279 -0.000387 -0.008205 0.003555 -0.036345 0.591319 Mulliken atomic charges: 1 1 C -0.272451 2 C -0.272451 3 C -0.272451 4 C -0.272451 5 H 0.136226 6 H 0.136226 7 H 0.136226 8 H 0.136226 9 H 0.136226 10 H 0.136226 11 H 0.136226 12 H 0.136226 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 272.3347 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= -26.9261 YY= -26.9261 ZZ= -25.4695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4855 YY= -0.4855 ZZ= 0.9710 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= -159.3090 YYYY= -159.3090 ZZZZ= -53.4050 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0826 XXZZ= -33.0340 YYZZ= -33.0340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.260317559387D+02 E-N=-6.151488336383D+02 KE= 1.556152407481D+02 Symmetry AG KE= 7.084097107803D+01 Symmetry B1G KE= 2.401666089608D+00 Symmetry B2G KE= 1.991496370626D+00 Symmetry B3G KE= 1.991496370626D+00 Symmetry AU KE= 6.069318119300D-33 Symmetry B1U KE= 3.922106694605D+00 Symmetry B2U KE= 3.723375207233D+01 Symmetry B3U KE= 3.723375207233D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,4,D6,0 H,2,B9,1,A8,4,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.5571465 B2=1.5571465 B3=1.5571465 B4=1.09474603 B5=1.09474603 B6=1.09474603 B7=1.09474603 B8=1.09474603 B9=1.09474603 B10=1.09474603 B11=1.09474603 A1=90. A2=90. A3=114.62339244 A4=114.62339244 A5=114.62339244 A6=114.62339244 A7=114.62339244 A8=114.62339244 A9=114.62339244 A10=114.62339244 D1=0. D2=117.27937809 D3=-117.27937809 D4=117.27937809 D5=-117.27937809 D6=117.27937809 D7=-117.27937809 D8=117.27937809 D9=-117.27937809 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\17-Oct-2012\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\cyclobutane (planar D 4h)\\0,1\C,-0.0054235404,0.,-0.0054235605\C,-0.0054235404,0.,1.5517229 404\C,1.5517229605,0.,1.5517229404\C,1.5517229605,0.,-0.0054235605\H,2 .0078510553,0.8845129637,-0.4615516553\H,2.0078510553,-0.8845129637,-0 .4615516553\H,2.0078510553,0.8845129637,2.0078510353\H,2.0078510553,-0 .8845129637,2.0078510353\H,-0.4615516353,0.8845129637,2.0078510353\H,- 0.4615516353,-0.8845129637,2.0078510353\H,-0.4615516353,-0.8845129637, -0.4615516553\H,-0.4615516353,0.8845129637,-0.4615516553\\Version=EM64 L-G09RevC.01\State=1-A1G\HF=-157.2118376\RMSD=3.549e-09\RMSF=1.637e-05 \Dipole=0.,0.,0.\Quadrupole=-0.3609673,0.7219345,-0.3609673,0.,0.,0.\P G=D04H [2C2'(C1.C1),2SGV(H4)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 08:13:25 2012. 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=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: /tmp/webmo-5066/80442/Gau-14191.chk ------------------------ cyclobutane (planar D4h) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0054235458,0.,-0.0054235551 C,0,-0.0054235458,0.,1.5517229458 C,0,1.5517229551,0.,1.5517229458 C,0,1.5517229551,0.,-0.0054235551 H,0,2.00785105,0.8845129637,-0.46155165 H,0,2.00785105,-0.8845129637,-0.46155165 H,0,2.00785105,0.8845129637,2.0078510407 H,0,2.00785105,-0.8845129637,2.0078510407 H,0,-0.4615516407,0.8845129637,2.0078510407 H,0,-0.4615516407,-0.8845129637,2.0078510407 H,0,-0.4615516407,-0.8845129637,-0.46155165 H,0,-0.4615516407,0.8845129637,-0.46155165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5571 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5571 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5571 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5571 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 114.6234 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 114.6234 calculate D2E/DX2 analytically ! ! A4 A(4,1,11) 114.6234 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 114.6234 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.7945 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.0 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 114.6234 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 114.6234 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 114.6234 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 114.6234 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 107.7945 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 90.0 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 114.6234 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 114.6234 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 114.6234 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 114.6234 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 107.7945 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 90.0 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 114.6234 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 114.6234 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 114.6234 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 114.6234 calculate D2E/DX2 analytically ! ! A24 A(5,4,6) 107.7945 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 117.2794 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -117.2794 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 117.2794 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,9) -125.4412 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -117.2794 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,10) 125.4412 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) -117.2794 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,6) 117.2794 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,3) -117.2794 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,5) 125.4412 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,3) 117.2794 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,6) -125.4412 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 117.2794 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,8) -117.2794 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -117.2794 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,8) 125.4412 calculate D2E/DX2 analytically ! ! D25 D(10,2,3,4) 117.2794 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,7) -125.4412 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 117.2794 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,6) -117.2794 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) -117.2794 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,6) 125.4412 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,1) 117.2794 calculate D2E/DX2 analytically ! ! D35 D(8,3,4,5) -125.4412 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005424 0.000000 -0.005424 2 6 0 -0.005424 0.000000 1.551723 3 6 0 1.551723 0.000000 1.551723 4 6 0 1.551723 0.000000 -0.005424 5 1 0 2.007851 0.884513 -0.461552 6 1 0 2.007851 -0.884513 -0.461552 7 1 0 2.007851 0.884513 2.007851 8 1 0 2.007851 -0.884513 2.007851 9 1 0 -0.461552 0.884513 2.007851 10 1 0 -0.461552 -0.884513 2.007851 11 1 0 -0.461552 -0.884513 -0.461552 12 1 0 -0.461552 0.884513 -0.461552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557147 0.000000 3 C 2.202138 1.557147 0.000000 4 C 1.557147 2.202138 1.557147 0.000000 5 H 2.245816 2.981428 2.245816 1.094746 0.000000 6 H 2.245816 2.981428 2.245816 1.094746 1.769026 7 H 2.981428 2.245816 1.094746 2.245816 2.469403 8 H 2.981428 2.245816 1.094746 2.245816 3.037664 9 H 2.245816 1.094746 2.245816 2.981428 3.492263 10 H 2.245816 1.094746 2.245816 2.981428 3.914761 11 H 1.094746 2.245816 2.981428 2.245816 3.037664 12 H 1.094746 2.245816 2.981428 2.245816 2.469403 6 7 8 9 10 6 H 0.000000 7 H 3.037664 0.000000 8 H 2.469403 1.769026 0.000000 9 H 3.914761 2.469403 3.037664 0.000000 10 H 3.492263 3.037664 2.469403 1.769026 0.000000 11 H 2.469403 3.914761 3.492263 3.037664 2.469403 12 H 3.037664 3.492263 3.914761 2.469403 3.037664 11 12 11 H 0.000000 12 H 1.769026 0.000000 Stoichiometry C4H8 Framework group D4H[2C2'(C.C),2SGV(H4)] Deg. of freedom 3 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.101069 0.000000 2 6 0 -1.101069 0.000000 0.000000 3 6 0 0.000000 -1.101069 0.000000 4 6 0 1.101069 0.000000 0.000000 5 1 0 1.746131 0.000000 0.884513 6 1 0 1.746131 0.000000 -0.884513 7 1 0 0.000000 -1.746131 0.884513 8 1 0 0.000000 -1.746131 -0.884513 9 1 0 -1.746131 0.000000 0.884513 10 1 0 -1.746131 0.000000 -0.884513 11 1 0 0.000000 1.746131 -0.884513 12 1 0 0.000000 1.746131 0.884513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5959080 10.5959080 6.1054110 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0317559387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 6 6 6 2 10 13 13 NBsUse= 76 1.00D-06 NBFU= 20 6 6 6 2 10 13 13 Initial guess read from the checkpoint file: /tmp/webmo-5066/80442/Gau-14191.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 (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5315415. SCF Done: E(RB3LYP) = -157.211837574 A.U. after 1 cycles Convg = 0.1484D-09 -V/T = 2.0103 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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 canonical form, NReq=5106827. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.07D-14 1.11D-08 XBig12= 2.26D+01 2.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.07D-14 1.11D-08 XBig12= 1.61D+00 4.22D-01. 9 vectors produced by pass 2 Test12= 1.07D-14 1.11D-08 XBig12= 2.34D-01 1.41D-01. 9 vectors produced by pass 3 Test12= 1.07D-14 1.11D-08 XBig12= 2.04D-03 1.26D-02. 9 vectors produced by pass 4 Test12= 1.07D-14 1.11D-08 XBig12= 1.98D-05 1.47D-03. 9 vectors produced by pass 5 Test12= 1.07D-14 1.11D-08 XBig12= 9.96D-08 1.26D-04. 8 vectors produced by pass 6 Test12= 1.07D-14 1.11D-08 XBig12= 1.09D-10 2.11D-06. 3 vectors produced by pass 7 Test12= 1.07D-14 1.11D-08 XBig12= 8.15D-14 7.80D-08. Inverted reduced A of dimension 65 with in-core refinement. Isotropic polarizability for W= 0.000000 39.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (A1G) (EG) (EG) (B2G) (B2U) (EU) (EU) Virtual (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (B2G) (A1G) (EU) (EU) (EU) (EU) (B1G) (EG) (EG) (A2G) (A1G) (B2U) (EG) (EG) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1U) (B2U) (B2G) (EG) (EG) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (A1U) (EG) (EG) (B1G) (EU) (EU) (B1G) (B2U) (A2G) (A1G) (EU) (EU) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17408 -10.17390 -10.17390 -10.17373 -0.82308 Alpha occ. eigenvalues -- -0.64999 -0.64999 -0.53257 -0.47432 -0.46488 Alpha occ. eigenvalues -- -0.37994 -0.37994 -0.34652 -0.30529 -0.29486 Alpha occ. eigenvalues -- -0.29486 Alpha virt. eigenvalues -- 0.09468 0.09528 0.13351 0.13351 0.18715 Alpha virt. eigenvalues -- 0.18715 0.19466 0.19960 0.19960 0.26305 Alpha virt. eigenvalues -- 0.27067 0.37999 0.51096 0.51313 0.55509 Alpha virt. eigenvalues -- 0.58140 0.58140 0.63868 0.63868 0.69626 Alpha virt. eigenvalues -- 0.72280 0.72280 0.76339 0.77913 0.84936 Alpha virt. eigenvalues -- 0.87362 0.87362 0.88246 0.94131 0.94131 Alpha virt. eigenvalues -- 0.96691 0.99428 1.29077 1.29273 1.29273 Alpha virt. eigenvalues -- 1.35838 1.59088 1.70832 1.91186 1.91186 Alpha virt. eigenvalues -- 1.93920 1.97516 1.97749 1.97749 2.02181 Alpha virt. eigenvalues -- 2.04242 2.04242 2.14827 2.28630 2.28630 Alpha virt. eigenvalues -- 2.38525 2.51928 2.51928 2.64347 2.71788 Alpha virt. eigenvalues -- 2.85026 4.08736 4.32369 4.32369 4.70278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043610 0.372187 -0.153065 0.372187 -0.029402 -0.029402 2 C 0.372187 5.043610 0.372187 -0.153065 0.007881 0.007881 3 C -0.153065 0.372187 5.043610 0.372187 -0.029402 -0.029402 4 C 0.372187 -0.153065 0.372187 5.043610 0.369690 0.369690 5 H -0.029402 0.007881 -0.029402 0.369690 0.591319 -0.036345 6 H -0.029402 0.007881 -0.029402 0.369690 -0.036345 0.591319 7 H 0.007881 -0.029402 0.369690 -0.029402 -0.008205 0.003555 8 H 0.007881 -0.029402 0.369690 -0.029402 0.003555 -0.008205 9 H -0.029402 0.369690 -0.029402 0.007881 -0.000279 -0.000387 10 H -0.029402 0.369690 -0.029402 0.007881 -0.000387 -0.000279 11 H 0.369690 -0.029402 0.007881 -0.029402 0.003555 -0.008205 12 H 0.369690 -0.029402 0.007881 -0.029402 -0.008205 0.003555 7 8 9 10 11 12 1 C 0.007881 0.007881 -0.029402 -0.029402 0.369690 0.369690 2 C -0.029402 -0.029402 0.369690 0.369690 -0.029402 -0.029402 3 C 0.369690 0.369690 -0.029402 -0.029402 0.007881 0.007881 4 C -0.029402 -0.029402 0.007881 0.007881 -0.029402 -0.029402 5 H -0.008205 0.003555 -0.000279 -0.000387 0.003555 -0.008205 6 H 0.003555 -0.008205 -0.000387 -0.000279 -0.008205 0.003555 7 H 0.591319 -0.036345 -0.008205 0.003555 -0.000387 -0.000279 8 H -0.036345 0.591319 0.003555 -0.008205 -0.000279 -0.000387 9 H -0.008205 0.003555 0.591319 -0.036345 0.003555 -0.008205 10 H 0.003555 -0.008205 -0.036345 0.591319 -0.008205 0.003555 11 H -0.000387 -0.000279 0.003555 -0.008205 0.591319 -0.036345 12 H -0.000279 -0.000387 -0.008205 0.003555 -0.036345 0.591319 Mulliken atomic charges: 1 1 C -0.272451 2 C -0.272451 3 C -0.272451 4 C -0.272451 5 H 0.136226 6 H 0.136226 7 H 0.136226 8 H 0.136226 9 H 0.136226 10 H 0.136226 11 H 0.136226 12 H 0.136226 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101015 2 C 0.101015 3 C 0.101015 4 C 0.101015 5 H -0.050508 6 H -0.050508 7 H -0.050508 8 H -0.050508 9 H -0.050508 10 H -0.050508 11 H -0.050508 12 H -0.050508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.3347 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= -26.9261 YY= -26.9261 ZZ= -25.4695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4855 YY= -0.4855 ZZ= 0.9710 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= -159.3090 YYYY= -159.3090 ZZZZ= -53.4050 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0826 XXZZ= -33.0340 YYZZ= -33.0340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.260317559387D+02 E-N=-6.151488335553D+02 KE= 1.556152407204D+02 Symmetry AG KE= 7.084097107841D+01 Symmetry B1G KE= 2.401666083813D+00 Symmetry B2G KE= 1.991496365212D+00 Symmetry B3G KE= 1.991496365212D+00 Symmetry AU KE= 5.240024213249D-33 Symmetry B1U KE= 3.922106684386D+00 Symmetry B2U KE= 3.723375207168D+01 Symmetry B3U KE= 3.723375207168D+01 Exact polarizability: 40.734 0.000 40.734 0.000 0.000 38.078 Approx polarizability: 51.271 0.000 51.271 0.000 0.000 53.283 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 --- -137.7422 -13.0678 -13.0678 -0.0010 -0.0006 0.0006 Low frequencies --- 15.6630 743.0860 743.0860 ****** 1 imaginary frequencies (negative Signs) ****** 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 B2U EG EG Frequencies -- -137.7422 743.0859 743.0859 Red. masses -- 1.4576 1.1259 1.1259 Frc consts -- 0.0163 0.3663 0.3663 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 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.07 2 6 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.02 3 6 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.02 5 1 -0.22 0.00 0.26 0.37 0.05 -0.20 -0.08 0.24 0.04 6 1 0.22 0.00 0.26 -0.37 -0.05 -0.20 0.08 -0.24 0.04 7 1 0.00 -0.22 -0.26 -0.24 -0.08 -0.04 0.05 -0.37 -0.20 8 1 0.00 0.22 -0.26 0.24 0.08 -0.04 -0.05 0.37 -0.20 9 1 0.22 0.00 0.26 0.37 0.05 0.20 -0.08 0.24 -0.04 10 1 -0.22 0.00 0.26 -0.37 -0.05 0.20 0.08 -0.24 -0.04 11 1 0.00 -0.22 -0.26 0.24 0.08 0.04 -0.05 0.37 0.20 12 1 0.00 0.22 -0.26 -0.24 -0.08 0.04 0.05 -0.37 0.20 4 5 6 A2U B1G EU Frequencies -- 749.0333 758.6182 925.4812 Red. masses -- 1.0515 5.1408 2.4757 Frc consts -- 0.3476 1.7431 1.2494 IR Inten -- 2.9130 0.0000 1.3505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.31 0.00 0.15 0.06 0.00 2 6 0.00 0.00 0.03 0.31 0.00 0.00 -0.19 -0.05 0.00 3 6 0.00 0.00 0.03 0.00 -0.31 0.00 0.15 0.06 0.00 4 6 0.00 0.00 0.03 -0.31 0.00 0.00 -0.19 -0.05 0.00 5 1 0.30 0.00 -0.19 -0.28 0.00 -0.02 -0.17 -0.13 -0.02 6 1 -0.30 0.00 -0.19 -0.28 0.00 0.02 -0.17 -0.13 0.02 7 1 0.00 -0.30 -0.19 0.00 -0.28 0.02 0.41 0.06 -0.01 8 1 0.00 0.30 -0.19 0.00 -0.28 -0.02 0.41 0.06 0.01 9 1 -0.30 0.00 -0.19 0.28 0.00 -0.02 -0.17 -0.13 0.02 10 1 0.30 0.00 -0.19 0.28 0.00 0.02 -0.17 -0.13 -0.02 11 1 0.00 -0.30 -0.19 0.00 0.28 -0.02 0.41 0.06 -0.01 12 1 0.00 0.30 -0.19 0.00 0.28 0.02 0.41 0.06 0.01 7 8 9 EU B2G B1U Frequencies -- 925.4812 983.0837 985.7252 Red. masses -- 2.4757 2.8840 1.0078 Frc consts -- 1.2494 1.6422 0.5770 IR Inten -- 1.3505 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 0.00 0.21 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.15 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 3 6 -0.05 0.19 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.15 0.00 0.00 0.21 0.00 0.00 0.00 0.00 5 1 0.06 -0.41 0.01 0.00 0.32 0.00 0.00 -0.35 0.00 6 1 0.06 -0.41 -0.01 0.00 0.32 0.00 0.00 0.35 0.00 7 1 -0.13 0.17 -0.02 -0.32 0.00 0.00 0.35 0.00 0.00 8 1 -0.13 0.17 0.02 -0.32 0.00 0.00 -0.35 0.00 0.00 9 1 0.06 -0.41 -0.01 0.00 -0.32 0.00 0.00 0.35 0.00 10 1 0.06 -0.41 0.01 0.00 -0.32 0.00 0.00 -0.35 0.00 11 1 -0.13 0.17 -0.02 0.32 0.00 0.00 0.35 0.00 0.00 12 1 -0.13 0.17 0.02 0.32 0.00 0.00 -0.35 0.00 0.00 10 11 12 A1G B2U A1U Frequencies -- 1010.7547 1172.1342 1247.7144 Red. masses -- 4.1368 2.0760 1.0078 Frc consts -- 2.4900 1.6805 0.9244 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.00 0.00 0.00 0.16 0.00 0.00 0.00 2 6 0.27 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 3 6 0.00 0.27 0.00 0.00 0.00 0.16 0.00 0.00 0.00 4 6 -0.27 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 5 1 -0.30 0.00 0.01 -0.33 0.00 0.08 0.00 -0.35 0.00 6 1 -0.30 0.00 -0.01 0.33 0.00 0.08 0.00 0.35 0.00 7 1 0.00 0.30 0.01 0.00 -0.33 -0.08 -0.35 0.00 0.00 8 1 0.00 0.30 -0.01 0.00 0.33 -0.08 0.35 0.00 0.00 9 1 0.30 0.00 0.01 0.33 0.00 0.08 0.00 0.35 0.00 10 1 0.30 0.00 -0.01 -0.33 0.00 0.08 0.00 -0.35 0.00 11 1 0.00 -0.30 -0.01 0.00 -0.33 -0.08 -0.35 0.00 0.00 12 1 0.00 -0.30 0.01 0.00 0.33 -0.08 0.35 0.00 0.00 13 14 15 B2G EG EG Frequencies -- 1248.5295 1266.4180 1266.4180 Red. masses -- 1.3721 1.2016 1.2016 Frc consts -- 1.2602 1.1354 1.1354 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.03 2 6 0.00 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.09 3 6 0.09 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.03 4 6 0.00 -0.09 0.00 0.00 0.00 -0.03 0.00 0.00 -0.09 5 1 0.00 0.35 0.00 -0.06 -0.44 0.01 -0.16 0.15 0.03 6 1 0.00 0.35 0.00 0.06 0.44 0.01 0.16 -0.15 0.03 7 1 -0.35 0.00 0.00 -0.15 -0.16 -0.03 -0.44 0.06 0.01 8 1 -0.35 0.00 0.00 0.15 0.16 -0.03 0.44 -0.06 0.01 9 1 0.00 -0.35 0.00 -0.06 -0.44 -0.01 -0.16 0.15 -0.03 10 1 0.00 -0.35 0.00 0.06 0.44 -0.01 0.16 -0.15 -0.03 11 1 0.35 0.00 0.00 0.15 0.16 0.03 0.44 -0.06 -0.01 12 1 0.35 0.00 0.00 -0.15 -0.16 0.03 -0.44 0.06 -0.01 16 17 18 A2G EU EU Frequencies -- 1277.6980 1307.5905 1307.5905 Red. masses -- 1.3844 1.5154 1.5154 Frc consts -- 1.3316 1.5266 1.5266 IR Inten -- 0.0000 0.1375 0.1375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.13 -0.02 0.00 -0.06 -0.05 0.00 2 6 0.00 -0.09 0.00 -0.05 0.06 0.00 0.02 0.13 0.00 3 6 0.09 0.00 0.00 0.13 -0.02 0.00 -0.06 -0.05 0.00 4 6 0.00 0.09 0.00 -0.05 0.06 0.00 0.02 0.13 0.00 5 1 0.00 -0.35 0.00 -0.03 -0.21 -0.01 0.02 -0.44 0.01 6 1 0.00 -0.35 0.00 -0.03 -0.21 0.01 0.02 -0.44 -0.01 7 1 -0.35 0.00 0.00 -0.44 -0.02 0.01 0.21 -0.03 0.01 8 1 -0.35 0.00 0.00 -0.44 -0.02 -0.01 0.21 -0.03 -0.01 9 1 0.00 0.35 0.00 -0.03 -0.21 0.01 0.02 -0.44 -0.01 10 1 0.00 0.35 0.00 -0.03 -0.21 -0.01 0.02 -0.44 0.01 11 1 0.35 0.00 0.00 -0.44 -0.02 0.01 0.21 -0.03 0.01 12 1 0.35 0.00 0.00 -0.44 -0.02 -0.01 0.21 -0.03 -0.01 19 20 21 B1G EU EU Frequencies -- 1509.4270 1512.6032 1512.6032 Red. masses -- 1.0779 1.0868 1.0868 Frc consts -- 1.4469 1.4650 1.4650 IR Inten -- 0.0000 0.3148 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 2 6 0.04 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 4 6 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 5 1 0.28 0.00 -0.22 -0.39 0.00 0.31 -0.02 0.01 0.02 6 1 0.28 0.00 0.22 -0.39 0.00 -0.31 -0.02 0.01 -0.02 7 1 0.00 0.28 0.22 -0.01 -0.02 -0.02 0.00 0.39 0.31 8 1 0.00 0.28 -0.22 -0.01 -0.02 0.02 0.00 0.39 -0.31 9 1 -0.28 0.00 -0.22 -0.39 0.00 -0.31 -0.02 0.01 -0.02 10 1 -0.28 0.00 0.22 -0.39 0.00 0.31 -0.02 0.01 0.02 11 1 0.00 -0.28 -0.22 -0.01 -0.02 -0.02 0.00 0.39 0.31 12 1 0.00 -0.28 0.22 -0.01 -0.02 0.02 0.00 0.39 -0.31 22 23 24 A1G B1G EU Frequencies -- 1548.1866 3065.4091 3068.2873 Red. masses -- 1.1292 1.0576 1.0578 Frc consts -- 1.5946 5.8554 5.8673 IR Inten -- 0.0000 0.0000 97.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 4 6 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.00 0.22 0.20 0.00 0.29 0.00 0.00 0.00 6 1 -0.27 0.00 -0.22 0.20 0.00 -0.29 0.00 0.00 0.00 7 1 0.00 0.27 0.22 0.00 0.20 -0.29 0.00 -0.28 0.41 8 1 0.00 0.27 -0.22 0.00 0.20 0.29 0.00 -0.28 -0.41 9 1 0.27 0.00 0.22 -0.20 0.00 0.29 0.00 0.00 0.00 10 1 0.27 0.00 -0.22 -0.20 0.00 -0.29 0.00 0.00 0.00 11 1 0.00 -0.27 -0.22 0.00 -0.20 0.29 0.00 -0.28 0.41 12 1 0.00 -0.27 0.22 0.00 -0.20 -0.29 0.00 -0.28 -0.41 25 26 27 EU A1G B2U Frequencies -- 3068.2873 3079.8687 3093.5120 Red. masses -- 1.0578 1.0633 1.1110 Frc consts -- 5.8673 5.9426 6.2644 IR Inten -- 97.6482 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.05 2 6 0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.05 4 6 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.05 5 1 -0.28 0.00 -0.41 -0.20 0.00 -0.29 0.21 0.00 0.29 6 1 -0.28 0.00 0.41 -0.20 0.00 0.29 -0.21 0.00 0.29 7 1 0.00 0.00 0.00 0.00 0.20 -0.29 0.00 0.21 -0.29 8 1 0.00 0.00 0.00 0.00 0.20 0.29 0.00 -0.21 -0.29 9 1 -0.28 0.00 0.41 0.20 0.00 -0.29 -0.21 0.00 0.29 10 1 -0.28 0.00 -0.41 0.20 0.00 0.29 0.21 0.00 0.29 11 1 0.00 0.00 0.00 0.00 -0.20 0.29 0.00 0.21 -0.29 12 1 0.00 0.00 0.00 0.00 -0.20 -0.29 0.00 -0.21 -0.29 28 29 30 EG EG A2U Frequencies -- 3113.2921 3113.2921 3133.5366 Red. masses -- 1.1089 1.1089 1.1077 Frc consts -- 6.3324 6.3324 6.4083 IR Inten -- 0.0000 0.0000 115.4330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.05 3 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.05 5 1 0.00 0.00 0.00 0.29 0.00 0.40 -0.21 0.00 -0.28 6 1 0.00 0.00 0.00 -0.29 0.00 0.40 0.21 0.00 -0.28 7 1 0.00 0.29 -0.40 0.00 0.00 0.00 0.00 0.21 -0.28 8 1 0.00 -0.29 -0.40 0.00 0.00 0.00 0.00 -0.21 -0.28 9 1 0.00 0.00 0.00 0.29 0.00 -0.40 0.21 0.00 -0.28 10 1 0.00 0.00 0.00 -0.29 0.00 -0.40 -0.21 0.00 -0.28 11 1 0.00 -0.29 0.40 0.00 0.00 0.00 0.00 0.21 -0.28 12 1 0.00 0.29 0.40 0.00 0.00 0.00 0.00 -0.21 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 170.32436 170.32436 295.59700 X 0.97014 -0.24254 0.00000 Y 0.24254 0.97014 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Rotational temperatures (Kelvin) 0.50852 0.50852 0.29301 Rotational constants (GHZ): 10.59591 10.59591 6.10541 1 imaginary frequencies ignored. Zero-point vibrational energy 291510.5 (Joules/Mol) 69.67268 (Kcal/Mol) Vibrational temperatures: 1069.13 1069.13 1077.69 1091.48 1331.56 (Kelvin) 1331.56 1414.44 1418.24 1454.25 1686.44 1795.18 1796.35 1822.09 1822.09 1838.32 1881.33 1881.33 2171.73 2176.30 2176.30 2227.49 4410.43 4414.58 4414.58 4431.24 4450.87 4479.33 4479.33 4508.45 Zero-point correction= 0.111030 (Hartree/Particle) Thermal correction to Energy= 0.114577 Thermal correction to Enthalpy= 0.115522 Thermal correction to Gibbs Free Energy= 0.087306 Sum of electronic and zero-point Energies= -157.100807 Sum of electronic and thermal Energies= -157.097260 Sum of electronic and thermal Enthalpies= -157.096316 Sum of electronic and thermal Free Energies= -157.124532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.898 12.640 59.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 19.533 Vibrational 70.121 6.679 1.859 Q Log10(Q) Ln(Q) Total Bot 0.695258D-40 -40.157854 -92.466876 Total V=0 0.817548D+11 10.912513 25.126990 Vib (Bot) 0.101695D-50 -50.992702 -117.415036 Vib (V=0) 0.119582D+01 0.077665 0.178830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.414365D+04 3.617383 8.329333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031816 0.000000000 0.000031816 2 6 0.000031816 0.000000000 -0.000031816 3 6 -0.000031816 0.000000000 -0.000031816 4 6 -0.000031816 0.000000000 0.000031816 5 1 0.000000728 0.000013872 -0.000000728 6 1 0.000000728 -0.000013872 -0.000000728 7 1 0.000000728 0.000013872 0.000000728 8 1 0.000000728 -0.000013872 0.000000728 9 1 -0.000000728 0.000013872 0.000000728 10 1 -0.000000728 -0.000013872 0.000000728 11 1 -0.000000728 -0.000013872 -0.000000728 12 1 -0.000000728 0.000013872 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031816 RMS 0.000016369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030359 RMS 0.000008384 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00090 0.01163 0.01163 0.03858 0.04112 Eigenvalues --- 0.04243 0.04313 0.04313 0.04588 0.04863 Eigenvalues --- 0.05164 0.05187 0.05187 0.06310 0.07324 Eigenvalues --- 0.08785 0.08785 0.20494 0.20494 0.24126 Eigenvalues --- 0.26521 0.27237 0.33192 0.33475 0.33475 Eigenvalues --- 0.33776 0.34178 0.34186 0.34186 0.34511 Eigenvalue 1 is -8.97D-04 should be greater than 0.000000 Eigenvector: D5 D18 D26 D35 D6 1 0.18266 -0.18266 -0.18266 0.18266 0.18266 D15 D27 D36 D8 D17 1 -0.18266 -0.18266 0.18266 0.18266 -0.18266 Angle between quadratic step and forces= 29.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94258 -0.00003 0.00000 -0.00011 -0.00011 2.94247 R2 2.94258 -0.00003 0.00000 -0.00011 -0.00011 2.94247 R3 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R4 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R5 2.94258 -0.00003 0.00000 -0.00011 -0.00011 2.94247 R6 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R7 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R8 2.94258 -0.00003 0.00000 -0.00011 -0.00011 2.94247 R9 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R10 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R11 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R12 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A3 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A4 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A5 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A6 1.88137 0.00000 0.00000 0.00006 0.00006 1.88142 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A9 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A10 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A11 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A12 1.88137 0.00000 0.00000 0.00006 0.00006 1.88142 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A15 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A16 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A17 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A18 1.88137 0.00000 0.00000 0.00006 0.00006 1.88142 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A21 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A22 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A23 2.00056 0.00000 0.00000 -0.00002 -0.00002 2.00054 A24 1.88137 0.00000 0.00000 0.00006 0.00006 1.88142 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D3 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D4 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D5 -2.18936 0.00000 0.00000 -0.00005 -0.00005 -2.18941 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.18936 0.00000 0.00000 0.00005 0.00005 2.18941 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D12 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D13 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D14 2.18936 0.00000 0.00000 0.00005 0.00005 2.18941 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.18936 0.00000 0.00000 -0.00005 -0.00005 -2.18941 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D21 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D22 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.18936 0.00000 0.00000 0.00005 0.00005 2.18941 D25 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D26 -2.18936 0.00000 0.00000 -0.00005 -0.00005 -2.18941 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D30 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D31 -2.04691 0.00000 0.00000 0.00002 0.00002 -2.04689 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.18936 0.00000 0.00000 0.00005 0.00005 2.18941 D34 2.04691 0.00000 0.00000 -0.00002 -0.00002 2.04689 D35 -2.18936 0.00000 0.00000 -0.00005 -0.00005 -2.18941 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-9.744964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5571 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5571 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5571 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 114.6234 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.6234 -DE/DX = 0.0 ! ! A4 A(4,1,11) 114.6234 -DE/DX = 0.0 ! ! A5 A(4,1,12) 114.6234 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.6234 -DE/DX = 0.0 ! ! A9 A(1,2,10) 114.6234 -DE/DX = 0.0 ! ! A10 A(3,2,9) 114.6234 -DE/DX = 0.0 ! ! A11 A(3,2,10) 114.6234 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7945 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.0 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.6234 -DE/DX = 0.0 ! ! A15 A(2,3,8) 114.6234 -DE/DX = 0.0 ! ! A16 A(4,3,7) 114.6234 -DE/DX = 0.0 ! ! A17 A(4,3,8) 114.6234 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.7945 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.0 -DE/DX = 0.0 ! ! A20 A(1,4,5) 114.6234 -DE/DX = 0.0 ! ! A21 A(1,4,6) 114.6234 -DE/DX = 0.0 ! ! A22 A(3,4,5) 114.6234 -DE/DX = 0.0 ! ! A23 A(3,4,6) 114.6234 -DE/DX = 0.0 ! ! A24 A(5,4,6) 107.7945 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 117.2794 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -117.2794 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 117.2794 -DE/DX = 0.0 ! ! D5 D(11,1,2,9) -125.4412 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -117.2794 -DE/DX = 0.0 ! ! D8 D(12,1,2,9) 0.0 -DE/DX = 0.0 ! ! D9 D(12,1,2,10) 125.4412 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) -117.2794 -DE/DX = 0.0 ! ! D12 D(2,1,4,6) 117.2794 -DE/DX = 0.0 ! ! D13 D(11,1,4,3) -117.2794 -DE/DX = 0.0 ! ! D14 D(11,1,4,5) 125.4412 -DE/DX = 0.0 ! ! D15 D(11,1,4,6) 0.0 -DE/DX = 0.0 ! ! D16 D(12,1,4,3) 117.2794 -DE/DX = 0.0 ! ! D17 D(12,1,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(12,1,4,6) -125.4412 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 117.2794 -DE/DX = 0.0 ! ! D21 D(1,2,3,8) -117.2794 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -117.2794 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,3,8) 125.4412 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) 117.2794 -DE/DX = 0.0 ! ! D26 D(10,2,3,7) -125.4412 -DE/DX = 0.0 ! ! D27 D(10,2,3,8) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 117.2794 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) -117.2794 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) -117.2794 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 125.4412 -DE/DX = 0.0 ! ! D34 D(8,3,4,1) 117.2794 -DE/DX = 0.0 ! ! D35 D(8,3,4,5) -125.4412 -DE/DX = 0.0 ! ! 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0.00001387,0.00000073,0.00000073,-0.00001387,0.00000073\\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 08:13:31 2012.