Entering Link 1 = C:\G09W\l1.exe PID= 3316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 2\Project\Cyclopentadiene_Opt_2.chk -------------------------------------- # opt b3lyp/6-31g(d) 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; --------------------- Cyclopentadiene Opt 2 --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.09559 -1.20439 -0.00029 H 0.18161 -2.28717 -0.00059 C -1.11618 -0.46275 0.00021 H -2.11907 -0.87984 0.00043 C -0.7854 0.9178 -0.00007 H -1.48995 1.74441 -0.00001 C 1.17521 -0.28091 0.00028 H 2.2313 -0.53475 0.00052 C 0.63077 1.03021 -0.00016 H 1.1962 1.95754 -0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 estimate D2E/DX2 ! ! R2 R(1,3) 1.4207 estimate D2E/DX2 ! ! R3 R(1,7) 1.4207 estimate D2E/DX2 ! ! R4 R(3,4) 1.0862 estimate D2E/DX2 ! ! R5 R(3,5) 1.4196 estimate D2E/DX2 ! ! R6 R(5,6) 1.0861 estimate D2E/DX2 ! ! R7 R(5,9) 1.4206 estimate D2E/DX2 ! ! R8 R(7,8) 1.0862 estimate D2E/DX2 ! ! R9 R(7,9) 1.4197 estimate D2E/DX2 ! ! R10 R(9,10) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.0105 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.0002 estimate D2E/DX2 ! ! A3 A(3,1,7) 107.9893 estimate D2E/DX2 ! ! A4 A(1,3,4) 125.9501 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.9937 estimate D2E/DX2 ! ! A6 A(4,3,5) 126.0563 estimate D2E/DX2 ! ! A7 A(3,5,6) 126.0837 estimate D2E/DX2 ! ! A8 A(3,5,9) 108.0127 estimate D2E/DX2 ! ! A9 A(6,5,9) 125.9036 estimate D2E/DX2 ! ! A10 A(1,7,8) 125.9418 estimate D2E/DX2 ! ! A11 A(1,7,9) 107.9926 estimate D2E/DX2 ! ! A12 A(8,7,9) 126.0657 estimate D2E/DX2 ! ! A13 A(5,9,7) 108.0117 estimate D2E/DX2 ! ! A14 A(5,9,10) 125.9108 estimate D2E/DX2 ! ! A15 A(7,9,10) 126.0775 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0044 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9766 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.9699 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.049 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -0.0025 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 179.9707 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 179.9719 estimate D2E/DX2 ! ! D8 D(3,1,7,9) -0.0549 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.9871 estimate D2E/DX2 ! ! D10 D(1,3,5,9) -0.0244 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.0061 estimate D2E/DX2 ! ! D12 D(4,3,5,9) 179.9946 estimate D2E/DX2 ! ! D13 D(3,5,9,7) -0.0095 estimate D2E/DX2 ! ! D14 D(3,5,9,10) -179.9882 estimate D2E/DX2 ! ! D15 D(6,5,9,7) 179.979 estimate D2E/DX2 ! ! D16 D(6,5,9,10) 0.0003 estimate D2E/DX2 ! ! D17 D(1,7,9,5) 0.0398 estimate D2E/DX2 ! ! D18 D(1,7,9,10) -179.9815 estimate D2E/DX2 ! ! D19 D(8,7,9,5) -179.987 estimate D2E/DX2 ! ! D20 D(8,7,9,10) -0.0084 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095585 -1.204387 -0.000290 2 1 0 0.181612 -2.287166 -0.000593 3 6 0 -1.116182 -0.462750 0.000212 4 1 0 -2.119068 -0.879843 0.000428 5 6 0 -0.785399 0.917799 -0.000065 6 1 0 -1.489945 1.744406 -0.000005 7 6 0 1.175206 -0.280906 0.000278 8 1 0 2.231297 -0.534751 0.000523 9 6 0 0.630774 1.030213 -0.000163 10 1 0 1.196203 1.957544 -0.000187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086191 0.000000 3 C 1.420706 2.238920 0.000000 4 H 2.238307 2.696977 1.086162 0.000000 5 C 2.297783 3.347673 1.419624 2.238345 0.000000 6 H 3.348027 4.364364 2.238579 2.698607 1.086123 7 C 1.420704 2.238819 2.298592 3.348278 2.298013 8 H 2.238231 2.696696 3.348253 4.364031 3.348187 9 C 2.297796 3.347648 2.297998 3.348126 1.420628 10 H 3.348010 4.364282 3.347379 4.363690 2.237815 6 7 8 9 10 6 H 0.000000 7 C 3.347375 0.000000 8 H 4.363737 1.086170 0.000000 9 C 2.237749 1.419662 2.238479 0.000000 10 H 2.694591 2.238549 2.698695 1.086118 0.000000 Stoichiometry C5H5(1-) Framework group C1[X(C5H5)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094270 -1.204491 -0.000290 2 1 0 0.179115 -2.287363 -0.000593 3 6 0 -1.116687 -0.461531 0.000212 4 1 0 -2.120027 -0.877529 0.000428 5 6 0 -0.784397 0.918656 -0.000065 6 1 0 -1.488040 1.746031 -0.000005 7 6 0 1.174899 -0.282189 0.000278 8 1 0 2.230712 -0.537187 0.000523 9 6 0 0.631898 1.029524 -0.000163 10 1 0 1.198339 1.956237 -0.000187 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8606185 8.8560455 4.4291660 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.3873792007 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7704447. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.500550897 A.U. after 12 cycles Convg = 0.4330D-08 -V/T = 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.93382 -9.93353 -9.93349 -9.93301 -9.93297 Alpha occ. eigenvalues -- -0.59848 -0.44706 -0.44687 -0.29913 -0.29908 Alpha occ. eigenvalues -- -0.28088 -0.14815 -0.14779 -0.12646 -0.12634 Alpha occ. eigenvalues -- -0.10905 0.04144 0.04170 Alpha virt. eigenvalues -- 0.30506 0.31338 0.31349 0.35908 0.35909 Alpha virt. eigenvalues -- 0.36033 0.36038 0.47413 0.47464 0.57209 Alpha virt. eigenvalues -- 0.57217 0.67494 0.76729 0.78280 0.83469 Alpha virt. eigenvalues -- 0.83483 0.83524 0.83552 0.83620 0.83642 Alpha virt. eigenvalues -- 0.90072 0.90654 0.90658 1.04055 1.04082 Alpha virt. eigenvalues -- 1.06548 1.06560 1.10076 1.15033 1.15035 Alpha virt. eigenvalues -- 1.15760 1.34808 1.34829 1.41885 1.41950 Alpha virt. eigenvalues -- 1.61631 1.63333 1.63345 1.69513 1.69523 Alpha virt. eigenvalues -- 1.79331 1.79358 1.95263 2.07984 2.20492 Alpha virt. eigenvalues -- 2.20515 2.26655 2.26727 2.45551 2.45630 Alpha virt. eigenvalues -- 2.45790 2.45825 2.54586 2.54613 2.75621 Alpha virt. eigenvalues -- 2.83885 2.83904 2.91030 2.91112 3.18058 Alpha virt. eigenvalues -- 3.18121 3.20640 4.31507 4.38043 4.38064 Alpha virt. eigenvalues -- 4.70906 4.70908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036192 0.331037 0.518844 -0.068577 -0.047535 0.008645 2 H 0.331037 0.809339 -0.068460 -0.004972 0.008635 -0.000217 3 C 0.518844 -0.068460 5.035031 0.331188 0.519137 -0.068614 4 H -0.068577 -0.004972 0.331188 0.809488 -0.068644 -0.004994 5 C -0.047535 0.008635 0.519137 -0.068644 5.035411 0.331141 6 H 0.008645 -0.000217 -0.068614 -0.004994 0.331141 0.809512 7 C 0.518839 -0.068458 -0.047460 0.008636 -0.047413 0.008644 8 H -0.068574 -0.004972 0.008635 -0.000216 0.008650 -0.000217 9 C -0.047524 0.008634 -0.047423 0.008649 0.518716 -0.068544 10 H 0.008644 -0.000217 0.008647 -0.000217 -0.068541 -0.004990 7 8 9 10 1 C 0.518839 -0.068574 -0.047524 0.008644 2 H -0.068458 -0.004972 0.008634 -0.000217 3 C -0.047460 0.008635 -0.047423 0.008647 4 H 0.008636 -0.000216 0.008649 -0.000217 5 C -0.047413 0.008650 0.518716 -0.068541 6 H 0.008644 -0.000217 -0.068544 -0.004990 7 C 5.034957 0.331182 0.519193 -0.068607 8 H 0.331182 0.809479 -0.068637 -0.004995 9 C 0.519193 -0.068637 5.035442 0.331153 10 H -0.068607 -0.004995 0.331153 0.809484 Mulliken atomic charges: 1 1 C -0.189991 2 H -0.010350 3 C -0.189526 4 H -0.010341 5 C -0.189557 6 H -0.010367 7 C -0.189513 8 H -0.010335 9 C -0.189659 10 H -0.010361 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200341 3 C -0.199867 5 C -0.199924 7 C -0.199848 9 C -0.200021 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 331.8909 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0013 Z= 0.0001 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5827 YY= -36.5790 ZZ= -36.5006 XY= -0.0005 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0286 YY= -0.0249 ZZ= 0.0535 XY= -0.0005 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.0148 ZZZ= 0.0002 XYY= -0.0020 XXY= -0.0093 XXZ= 0.0018 XZZ= -0.0004 YZZ= 0.0029 YYZ= -0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.4599 YYYY= -233.3853 ZZZZ= -40.4750 XXXY= -0.0010 XXXZ= 0.0000 YYYX= -0.0023 YYYZ= 0.0013 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -77.8087 XXZZ= -48.4683 YYZZ= -48.4651 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 0.0003 N-N= 1.483873792007D+02 E-N=-7.531805118003D+02 KE= 1.916320327184D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000743941 0.009350527 0.000095875 2 1 0.000214607 -0.002798576 0.000021121 3 6 0.008584218 0.002881595 -0.000068656 4 1 -0.002647920 -0.001022252 -0.000015529 5 6 0.006226204 -0.006471816 0.000017769 6 1 -0.001958804 0.002099489 0.000000791 7 6 -0.008932772 0.001493776 -0.000089575 8 1 0.002777735 -0.000576608 -0.000019018 9 6 -0.005117563 -0.007347624 0.000049952 10 1 0.001598237 0.002391489 0.000007268 ------------------------------------------------------------------- Cartesian Forces: Max 0.009350527 RMS 0.003887407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005569707 RMS 0.002006981 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01815 0.01818 0.01819 0.01822 0.01822 Eigenvalues --- 0.01823 0.01825 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.35257 Eigenvalues --- 0.35259 0.35260 0.35264 0.35265 0.37817 Eigenvalues --- 0.37897 0.42361 0.42399 0.42503 RFO step: Lambda=-4.47176848D-04 EMin= 1.81487194D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375036 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05260 0.00281 0.00000 0.00795 0.00795 2.06055 R2 2.68474 -0.00557 0.00000 -0.01318 -0.01318 2.67157 R3 2.68474 -0.00555 0.00000 -0.01312 -0.01312 2.67162 R4 2.05255 0.00284 0.00000 0.00804 0.00804 2.06058 R5 2.68270 -0.00494 0.00000 -0.01160 -0.01160 2.67111 R6 2.05248 0.00287 0.00000 0.00812 0.00812 2.06060 R7 2.68460 -0.00549 0.00000 -0.01288 -0.01288 2.67171 R8 2.05256 0.00284 0.00000 0.00803 0.00803 2.06060 R9 2.68277 -0.00494 0.00000 -0.01158 -0.01158 2.67119 R10 2.05247 0.00287 0.00000 0.00814 0.00814 2.06061 A1 2.19930 -0.00003 0.00000 -0.00009 -0.00009 2.19921 A2 2.19912 -0.00001 0.00000 0.00005 0.00005 2.19917 A3 1.88477 0.00004 0.00000 0.00004 0.00004 1.88481 A4 2.19824 0.00005 0.00000 0.00039 0.00039 2.19863 A5 1.88484 0.00005 0.00000 0.00019 0.00019 1.88504 A6 2.20010 -0.00010 0.00000 -0.00058 -0.00058 2.19952 A7 2.20058 -0.00010 0.00000 -0.00071 -0.00071 2.19986 A8 1.88518 -0.00007 0.00000 -0.00019 -0.00019 1.88499 A9 2.19743 0.00016 0.00000 0.00090 0.00090 2.19833 A10 2.19810 0.00006 0.00000 0.00044 0.00044 2.19854 A11 1.88483 0.00006 0.00000 0.00022 0.00022 1.88504 A12 2.20026 -0.00012 0.00000 -0.00066 -0.00066 2.19960 A13 1.88516 -0.00009 0.00000 -0.00027 -0.00027 1.88489 A14 2.19756 0.00017 0.00000 0.00092 0.00092 2.19848 A15 2.20047 -0.00008 0.00000 -0.00065 -0.00065 2.19982 D1 0.00008 0.00000 0.00000 0.00011 0.00011 0.00019 D2 -3.14118 -0.00002 0.00000 -0.00095 -0.00095 3.14105 D3 -3.14107 -0.00003 0.00000 -0.00147 -0.00147 3.14065 D4 0.00086 -0.00005 0.00000 -0.00253 -0.00253 -0.00168 D5 -0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00019 D6 3.14108 0.00002 0.00000 0.00125 0.00125 -3.14085 D7 3.14110 0.00003 0.00000 0.00143 0.00143 -3.14065 D8 -0.00096 0.00005 0.00000 0.00283 0.00283 0.00187 D9 3.14137 0.00002 0.00000 0.00094 0.00094 -3.14087 D10 -0.00043 0.00002 0.00000 0.00127 0.00127 0.00084 D11 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D12 3.14150 0.00000 0.00000 0.00020 0.00020 -3.14149 D13 -0.00017 0.00001 0.00000 0.00048 0.00048 0.00032 D14 -3.14139 -0.00001 0.00000 -0.00035 -0.00035 3.14145 D15 3.14123 0.00001 0.00000 0.00080 0.00080 -3.14116 D16 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D17 0.00069 -0.00004 0.00000 -0.00205 -0.00205 -0.00135 D18 -3.14127 -0.00002 0.00000 -0.00121 -0.00121 3.14070 D19 -3.14137 -0.00001 0.00000 -0.00065 -0.00065 3.14117 D20 -0.00015 0.00000 0.00000 0.00019 0.00019 0.00004 Item Value Threshold Converged? Maximum Force 0.005570 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.010788 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-2.238436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095133 -1.198797 0.000609 2 1 0 0.181418 -2.285776 0.001014 3 6 0 -1.110702 -0.460827 -0.000400 4 1 0 -2.117669 -0.879182 -0.000745 5 6 0 -0.781642 0.913825 0.000104 6 1 0 -1.489743 1.743050 0.000204 7 6 0 1.169497 -0.279854 -0.000517 8 1 0 2.229826 -0.534253 -0.000969 9 6 0 0.627732 1.025735 0.000294 10 1 0 1.196234 1.956236 0.000544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090399 0.000000 3 C 1.413732 2.236072 0.000000 4 H 2.235766 2.695239 1.090415 0.000000 5 C 2.287336 3.341397 1.413488 2.236033 0.000000 6 H 3.341601 4.361676 2.236234 2.696366 1.090422 7 C 1.413759 2.236074 2.287370 3.341356 2.287316 8 H 2.235741 2.695146 3.341336 4.361158 3.341537 9 C 2.287401 3.341452 2.287360 3.341547 1.413810 10 H 3.341655 4.361710 3.341279 4.361370 2.235758 6 7 8 9 10 6 H 0.000000 7 C 3.341212 0.000000 8 H 4.361342 1.090420 0.000000 9 C 2.235674 1.413532 2.236129 0.000000 10 H 2.694424 2.236250 2.696452 1.090425 0.000000 Stoichiometry C5H5(1-) Framework group C1[X(C5H5)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200018 0.078477 -0.000592 2 1 0 -2.288090 0.149664 -0.000997 3 6 0 -0.445379 -1.116998 0.000417 4 1 0 -0.849715 -2.129676 0.000762 5 6 0 0.924572 -0.768886 -0.000087 6 1 0 1.763547 -1.465407 -0.000187 7 6 0 -0.296079 1.165494 0.000534 8 1 0 -0.565173 2.222190 0.000986 9 6 0 1.016906 0.641905 -0.000278 10 1 0 1.939425 1.223270 -0.000527 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9245524 8.9240284 4.4621463 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.8714081539 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=7704447. SCF Done: E(RB3LYP) = -193.500760800 A.U. after 12 cycles Convg = 0.4178D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000035433 -0.000319831 -0.000188749 2 1 0.000011066 -0.000138719 -0.000037898 3 6 -0.000443712 -0.000348590 0.000131614 4 1 -0.000146179 -0.000016153 0.000028154 5 6 -0.000153421 0.000467207 -0.000026082 6 1 -0.000138215 0.000055048 -0.000006259 7 6 0.000485653 -0.000278618 0.000168579 8 1 0.000151027 0.000014476 0.000036238 9 6 0.000077667 0.000487636 -0.000086575 10 1 0.000120681 0.000077546 -0.000019021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487636 RMS 0.000217660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000582552 RMS 0.000181641 Search for a local minimum. Step number 2 out of a maximum of 55 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= -2.10D-04 DEPred=-2.24D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 3.38D-02 DXNew= 5.0454D-01 1.0128D-01 Trust test= 9.38D-01 RLast= 3.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01815 0.01819 0.01821 0.01822 0.01823 Eigenvalues --- 0.01825 0.01828 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22001 0.33950 Eigenvalues --- 0.35257 0.35260 0.35263 0.35265 0.37781 Eigenvalues --- 0.37862 0.42387 0.42400 0.46693 RFO step: Lambda=-3.72563161D-06 EMin= 1.81494377D-02 Quartic linear search produced a step of -0.05692. Iteration 1 RMS(Cart)= 0.00166063 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 0.00014 -0.00045 0.00089 0.00044 2.06099 R2 2.67157 0.00047 0.00075 0.00019 0.00094 2.67251 R3 2.67162 0.00047 0.00075 0.00018 0.00092 2.67254 R4 2.06058 0.00014 -0.00046 0.00090 0.00044 2.06103 R5 2.67111 0.00058 0.00066 0.00053 0.00119 2.67230 R6 2.06060 0.00013 -0.00046 0.00088 0.00042 2.06102 R7 2.67171 0.00045 0.00073 0.00016 0.00090 2.67261 R8 2.06060 0.00014 -0.00046 0.00091 0.00045 2.06105 R9 2.67119 0.00058 0.00066 0.00054 0.00120 2.67239 R10 2.06061 0.00013 -0.00046 0.00088 0.00041 2.06102 A1 2.19921 -0.00002 0.00001 -0.00011 -0.00010 2.19910 A2 2.19917 -0.00002 0.00000 -0.00007 -0.00007 2.19910 A3 1.88481 0.00004 0.00000 0.00018 0.00017 1.88498 A4 2.19863 0.00006 -0.00002 0.00035 0.00033 2.19896 A5 1.88504 -0.00003 -0.00001 -0.00010 -0.00011 1.88492 A6 2.19952 -0.00003 0.00003 -0.00025 -0.00021 2.19930 A7 2.19986 -0.00007 0.00004 -0.00046 -0.00042 2.19944 A8 1.88499 0.00000 0.00001 0.00001 0.00002 1.88501 A9 2.19833 0.00007 -0.00005 0.00045 0.00040 2.19873 A10 2.19854 0.00006 -0.00002 0.00037 0.00034 2.19888 A11 1.88504 -0.00003 -0.00001 -0.00010 -0.00011 1.88493 A12 2.19960 -0.00004 0.00004 -0.00027 -0.00023 2.19937 A13 1.88489 0.00000 0.00002 0.00002 0.00003 1.88492 A14 2.19848 0.00007 -0.00005 0.00044 0.00039 2.19886 A15 2.19982 -0.00007 0.00004 -0.00046 -0.00042 2.19940 D1 0.00019 -0.00001 -0.00001 -0.00036 -0.00037 -0.00018 D2 3.14105 0.00003 0.00005 0.00169 0.00174 -3.14040 D3 3.14065 0.00005 0.00008 0.00259 0.00267 -3.13987 D4 -0.00168 0.00009 0.00014 0.00463 0.00478 0.00310 D5 -0.00019 0.00001 0.00001 0.00039 0.00040 0.00022 D6 -3.14085 -0.00004 -0.00007 -0.00223 -0.00230 3.14003 D7 -3.14065 -0.00005 -0.00008 -0.00255 -0.00263 3.13990 D8 0.00187 -0.00010 -0.00016 -0.00518 -0.00534 -0.00347 D9 -3.14087 -0.00004 -0.00005 -0.00190 -0.00196 3.14036 D10 0.00084 -0.00005 -0.00007 -0.00232 -0.00239 -0.00155 D11 -0.00001 0.00000 0.00001 0.00015 0.00015 0.00014 D12 -3.14149 -0.00001 -0.00001 -0.00027 -0.00028 3.14142 D13 0.00032 -0.00002 -0.00003 -0.00088 -0.00091 -0.00059 D14 3.14145 0.00001 0.00002 0.00048 0.00050 -3.14124 D15 -3.14116 -0.00003 -0.00005 -0.00130 -0.00134 3.14069 D16 -0.00003 0.00000 0.00000 0.00006 0.00007 0.00004 D17 -0.00135 0.00007 0.00012 0.00374 0.00386 0.00251 D18 3.14070 0.00005 0.00007 0.00238 0.00245 -3.14003 D19 3.14117 0.00002 0.00004 0.00112 0.00115 -3.14086 D20 0.00004 0.00000 -0.00001 -0.00025 -0.00026 -0.00022 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.005700 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-2.624035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095168 -1.199183 -0.001087 2 1 0 0.181453 -2.286394 -0.002003 3 6 0 -1.111153 -0.461057 0.000785 4 1 0 -2.118438 -0.879260 0.001407 5 6 0 -0.781909 0.914200 -0.000142 6 1 0 -1.490483 1.743313 -0.000238 7 6 0 1.169982 -0.280016 0.001003 8 1 0 2.230608 -0.534197 0.001790 9 6 0 0.627938 1.026144 -0.000497 10 1 0 1.196918 1.956609 -0.000880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090630 0.000000 3 C 1.414229 2.236670 0.000000 4 H 2.236606 2.696208 1.090650 0.000000 5 C 2.288155 3.342436 1.414120 2.236696 0.000000 6 H 3.342540 4.362787 2.236770 2.696705 1.090644 7 C 1.414248 2.236684 2.288307 3.342573 2.288238 8 H 2.236586 2.696154 3.342561 4.362713 3.342621 9 C 2.288214 3.342493 2.288276 3.342626 1.414285 10 H 3.342585 4.362826 3.342500 4.362767 2.236599 6 7 8 9 10 6 H 0.000000 7 C 3.342444 0.000000 8 H 4.362748 1.090659 0.000000 9 C 2.236524 1.414166 2.236787 0.000000 10 H 2.695853 2.236788 2.696782 1.090643 0.000000 Stoichiometry C5H5(1-) Framework group C1[X(C5H5)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790000 0.907214 -0.001100 2 1 0 1.506219 1.729713 -0.002015 3 6 0 1.106973 -0.471034 0.000772 4 1 0 2.110629 -0.897874 0.001394 5 6 0 -0.105798 -1.198303 -0.000154 6 1 0 -0.202157 -2.284682 -0.000250 7 6 0 -0.618757 1.031698 0.000990 8 1 0 -1.179454 1.967195 0.001777 9 6 0 -1.172417 -0.269580 -0.000510 10 1 0 -2.235245 -0.514323 -0.000892 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9180380 8.9174812 4.4588835 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.8182901493 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=7704447. SCF Done: E(RB3LYP) = -193.500763301 A.U. after 12 cycles Convg = 0.5611D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000015673 0.000001541 0.000344286 2 1 -0.000000955 0.000020056 0.000074149 3 6 -0.000036449 -0.000079728 -0.000244772 4 1 0.000028891 0.000022629 -0.000052285 5 6 0.000051431 0.000098635 0.000051685 6 1 -0.000005322 -0.000038662 0.000010329 7 6 0.000038319 -0.000094487 -0.000314935 8 1 -0.000029390 0.000032193 -0.000066554 9 6 -0.000038149 0.000074339 0.000164071 10 1 0.000007297 -0.000036515 0.000034025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344286 RMS 0.000110362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000191556 RMS 0.000058841 Search for a local minimum. Step number 3 out of a maximum of 55 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= -2.50D-06 DEPred=-2.62D-06 R= 9.53D-01 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2349D-02 Trust test= 9.53D-01 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01815 0.01819 0.01821 0.01822 0.01823 Eigenvalues --- 0.01825 0.04497 0.15216 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.21967 0.22000 0.31790 Eigenvalues --- 0.35260 0.35260 0.35265 0.35265 0.37743 Eigenvalues --- 0.37865 0.39554 0.42399 0.42706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.84480542D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57827 0.42173 Iteration 1 RMS(Cart)= 0.00124972 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06099 -0.00002 -0.00018 0.00030 0.00011 2.06110 R2 2.67251 -0.00002 -0.00040 0.00064 0.00024 2.67275 R3 2.67254 -0.00001 -0.00039 0.00064 0.00025 2.67279 R4 2.06103 -0.00004 -0.00019 0.00028 0.00009 2.06112 R5 2.67230 0.00006 -0.00050 0.00092 0.00042 2.67272 R6 2.06102 -0.00003 -0.00018 0.00027 0.00010 2.06112 R7 2.67261 -0.00002 -0.00038 0.00060 0.00022 2.67284 R8 2.06105 -0.00004 -0.00019 0.00028 0.00009 2.06114 R9 2.67239 0.00005 -0.00051 0.00091 0.00041 2.67279 R10 2.06102 -0.00003 -0.00017 0.00027 0.00009 2.06111 A1 2.19910 0.00000 0.00004 -0.00006 -0.00002 2.19909 A2 2.19910 0.00000 0.00003 -0.00006 -0.00003 2.19907 A3 1.88498 0.00000 -0.00007 0.00013 0.00005 1.88503 A4 2.19896 0.00001 -0.00014 0.00026 0.00012 2.19908 A5 1.88492 0.00000 0.00005 -0.00007 -0.00003 1.88490 A6 2.19930 -0.00001 0.00009 -0.00018 -0.00009 2.19921 A7 2.19944 -0.00003 0.00018 -0.00042 -0.00024 2.19920 A8 1.88501 0.00000 -0.00001 0.00001 0.00000 1.88502 A9 2.19873 0.00004 -0.00017 0.00041 0.00024 2.19897 A10 2.19888 0.00003 -0.00014 0.00034 0.00020 2.19907 A11 1.88493 0.00001 0.00005 -0.00007 -0.00002 1.88491 A12 2.19937 -0.00003 0.00010 -0.00027 -0.00017 2.19920 A13 1.88492 -0.00001 -0.00001 0.00001 0.00000 1.88492 A14 2.19886 0.00003 -0.00016 0.00037 0.00020 2.19907 A15 2.19940 -0.00002 0.00018 -0.00038 -0.00020 2.19920 D1 -0.00018 0.00001 0.00015 0.00009 0.00024 0.00006 D2 -3.14040 -0.00006 -0.00073 -0.00070 -0.00143 3.14136 D3 -3.13987 -0.00010 -0.00113 -0.00097 -0.00210 3.14122 D4 0.00310 -0.00017 -0.00202 -0.00175 -0.00377 -0.00067 D5 0.00022 -0.00001 -0.00017 -0.00011 -0.00028 -0.00006 D6 3.14003 0.00008 0.00097 0.00090 0.00187 -3.14128 D7 3.13990 0.00009 0.00111 0.00095 0.00206 -3.14123 D8 -0.00347 0.00019 0.00225 0.00196 0.00421 0.00074 D9 3.14036 0.00007 0.00083 0.00070 0.00152 -3.14131 D10 -0.00155 0.00009 0.00101 0.00088 0.00189 0.00033 D11 0.00014 -0.00001 -0.00006 -0.00008 -0.00015 -0.00001 D12 3.14142 0.00001 0.00012 0.00009 0.00021 -3.14156 D13 -0.00059 0.00003 0.00038 0.00033 0.00072 0.00013 D14 -3.14124 -0.00002 -0.00021 -0.00020 -0.00041 3.14154 D15 3.14069 0.00005 0.00057 0.00051 0.00108 -3.14142 D16 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D17 0.00251 -0.00014 -0.00163 -0.00142 -0.00304 -0.00054 D18 -3.14003 -0.00009 -0.00103 -0.00088 -0.00192 3.14124 D19 -3.14086 -0.00004 -0.00049 -0.00040 -0.00089 3.14143 D20 -0.00022 0.00001 0.00011 0.00013 0.00024 0.00002 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004533 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-1.569159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095165 -1.199304 0.000232 2 1 0 0.181454 -2.286575 0.000396 3 6 0 -1.111279 -0.461131 -0.000157 4 1 0 -2.118652 -0.879247 -0.000291 5 6 0 -0.781970 0.914338 0.000060 6 1 0 -1.490767 1.743327 0.000112 7 6 0 1.170110 -0.280086 -0.000207 8 1 0 2.230824 -0.534105 -0.000385 9 6 0 0.627997 1.026278 0.000133 10 1 0 1.197200 1.956664 0.000244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090689 0.000000 3 C 1.414358 2.236829 0.000000 4 H 2.236833 2.696490 1.090697 0.000000 5 C 2.288417 3.342758 1.414341 2.236888 0.000000 6 H 3.342793 4.363076 2.236884 2.696690 1.090696 7 C 1.414379 2.236837 2.288562 3.342895 2.288507 8 H 2.236857 2.696492 3.342900 4.363149 3.342891 9 C 2.288477 3.342813 2.288552 3.342919 1.414404 10 H 3.342846 4.363120 3.342875 4.363172 2.236864 6 7 8 9 10 6 H 0.000000 7 C 3.342824 0.000000 8 H 4.363135 1.090706 0.000000 9 C 2.236811 1.414381 2.236929 0.000000 10 H 2.696421 2.236914 2.696722 1.090693 0.000000 Stoichiometry C5H5(1-) Framework group C1[X(C5H5)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345645 -1.152371 0.000220 2 1 0 -0.658979 -2.197084 0.000384 3 6 0 -1.202856 -0.027383 -0.000170 4 1 0 -2.293269 -0.052287 -0.000304 5 6 0 -0.397763 1.135452 0.000047 6 1 0 -0.758219 2.164864 0.000100 7 6 0 0.989231 -0.684853 -0.000220 8 1 0 1.885945 -1.305776 -0.000397 9 6 0 0.957030 0.729161 0.000120 10 1 0 1.824542 1.390247 0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9161619 8.9155137 4.4579191 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.8027765688 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=7704447. SCF Done: E(RB3LYP) = -193.500760027 A.U. after 11 cycles Convg = 0.4209D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014215 0.000087004 -0.000074658 2 1 -0.000008712 0.000051480 -0.000015529 3 6 0.000088049 0.000027013 0.000052677 4 1 0.000063120 0.000031888 0.000011079 5 6 0.000096304 -0.000032454 -0.000010508 6 1 0.000027818 -0.000054259 -0.000002598 7 6 -0.000098219 0.000047937 0.000067348 8 1 -0.000068337 0.000018264 0.000014285 9 6 -0.000083233 -0.000121715 -0.000034411 10 1 -0.000031005 -0.000055159 -0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121715 RMS 0.000056431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165919 RMS 0.000053835 Search for a local minimum. Step number 4 out of a maximum of 55 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= 3.27D-06 DEPred=-1.57D-06 R=-2.09D+00 Trust test=-2.09D+00 RLast= 8.29D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.01815 0.01819 0.01821 0.01822 0.01823 Eigenvalues --- 0.01825 0.05504 0.14597 0.16000 0.16000 Eigenvalues --- 0.16003 0.16020 0.21975 0.22039 0.32219 Eigenvalues --- 0.35233 0.35260 0.35263 0.35265 0.37787 Eigenvalues --- 0.37820 0.41301 0.42400 0.50140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.04972553D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62705 0.21487 0.15808 Iteration 1 RMS(Cart)= 0.00026757 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06110 -0.00005 -0.00011 -0.00004 -0.00015 2.06096 R2 2.67275 -0.00013 -0.00024 0.00000 -0.00024 2.67251 R3 2.67279 -0.00014 -0.00024 -0.00002 -0.00026 2.67253 R4 2.06112 -0.00007 -0.00010 -0.00008 -0.00018 2.06094 R5 2.67272 -0.00012 -0.00034 0.00008 -0.00026 2.67245 R6 2.06112 -0.00006 -0.00010 -0.00006 -0.00016 2.06096 R7 2.67284 -0.00017 -0.00023 -0.00008 -0.00030 2.67253 R8 2.06114 -0.00007 -0.00010 -0.00008 -0.00018 2.06095 R9 2.67279 -0.00015 -0.00034 0.00003 -0.00031 2.67248 R10 2.06111 -0.00006 -0.00010 -0.00007 -0.00017 2.06094 A1 2.19909 0.00000 0.00002 -0.00002 0.00001 2.19909 A2 2.19907 0.00001 0.00002 0.00003 0.00005 2.19911 A3 1.88503 -0.00002 -0.00005 -0.00001 -0.00006 1.88498 A4 2.19908 0.00000 -0.00010 0.00008 -0.00002 2.19906 A5 1.88490 0.00001 0.00003 0.00001 0.00004 1.88494 A6 2.19921 -0.00001 0.00007 -0.00009 -0.00002 2.19918 A7 2.19920 -0.00001 0.00016 -0.00015 0.00000 2.19921 A8 1.88502 -0.00001 0.00000 -0.00004 -0.00004 1.88497 A9 2.19897 0.00002 -0.00015 0.00019 0.00004 2.19901 A10 2.19907 0.00000 -0.00013 0.00010 -0.00003 2.19904 A11 1.88491 0.00001 0.00003 -0.00001 0.00002 1.88493 A12 2.19920 0.00000 0.00010 -0.00009 0.00001 2.19921 A13 1.88492 0.00002 0.00000 0.00004 0.00004 1.88496 A14 2.19907 0.00000 -0.00014 0.00010 -0.00004 2.19903 A15 2.19920 -0.00001 0.00014 -0.00014 0.00000 2.19920 D1 0.00006 0.00000 -0.00003 -0.00002 -0.00005 0.00001 D2 3.14136 0.00001 0.00026 -0.00001 0.00025 -3.14158 D3 3.14122 0.00002 0.00036 0.00000 0.00036 3.14159 D4 -0.00067 0.00004 0.00065 0.00001 0.00066 -0.00001 D5 -0.00006 0.00000 0.00004 0.00001 0.00005 -0.00001 D6 -3.14128 -0.00002 -0.00033 0.00001 -0.00032 3.14158 D7 -3.14123 -0.00002 -0.00035 -0.00001 -0.00036 -3.14159 D8 0.00074 -0.00004 -0.00073 -0.00001 -0.00074 0.00001 D9 -3.14131 -0.00002 -0.00026 -0.00002 -0.00028 -3.14158 D10 0.00033 -0.00002 -0.00033 -0.00001 -0.00033 0.00000 D11 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D12 -3.14156 0.00000 -0.00003 0.00000 -0.00004 -3.14159 D13 0.00013 -0.00001 -0.00012 0.00000 -0.00012 0.00000 D14 3.14154 0.00000 0.00007 -0.00001 0.00007 -3.14158 D15 -3.14142 -0.00001 -0.00019 0.00001 -0.00018 3.14158 D16 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D17 -0.00054 0.00003 0.00053 0.00001 0.00053 -0.00001 D18 3.14124 0.00002 0.00033 0.00002 0.00034 3.14158 D19 3.14143 0.00001 0.00015 0.00000 0.00015 3.14159 D20 0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.853404D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4144 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4144 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0907 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.4143 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0907 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.4144 -DE/DX = -0.0002 ! ! R8 R(7,8) 1.0907 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.4144 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0907 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 125.9983 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.9971 -DE/DX = 0.0 ! ! A3 A(3,1,7) 108.0045 -DE/DX = 0.0 ! ! A4 A(1,3,4) 125.9981 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.9966 -DE/DX = 0.0 ! ! A6 A(4,3,5) 126.0053 -DE/DX = 0.0 ! ! A7 A(3,5,6) 126.005 -DE/DX = 0.0 ! ! A8 A(3,5,9) 108.0034 -DE/DX = 0.0 ! ! A9 A(6,5,9) 125.9916 -DE/DX = 0.0 ! ! A10 A(1,7,8) 125.9977 -DE/DX = 0.0 ! ! A11 A(1,7,9) 107.9974 -DE/DX = 0.0 ! ! A12 A(8,7,9) 126.0049 -DE/DX = 0.0 ! ! A13 A(5,9,7) 107.9981 -DE/DX = 0.0 ! ! A14 A(5,9,10) 125.9973 -DE/DX = 0.0 ! ! A15 A(7,9,10) 126.0046 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0035 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0135 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.9789 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0382 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.0037 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.018 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -179.979 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 0.0426 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.9835 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) 0.0192 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0006 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) -179.9979 -DE/DX = 0.0 ! ! D13 D(3,5,9,7) 0.0072 -DE/DX = 0.0 ! ! D14 D(3,5,9,10) -180.0032 -DE/DX = 0.0 ! ! D15 D(6,5,9,7) 180.0099 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) -0.0005 -DE/DX = 0.0 ! ! D17 D(1,7,9,5) -0.0308 -DE/DX = 0.0 ! ! D18 D(1,7,9,10) 179.9796 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) 179.9909 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095165 -1.199304 0.000232 2 1 0 0.181454 -2.286575 0.000396 3 6 0 -1.111279 -0.461131 -0.000157 4 1 0 -2.118652 -0.879247 -0.000291 5 6 0 -0.781970 0.914338 0.000060 6 1 0 -1.490767 1.743327 0.000112 7 6 0 1.170110 -0.280086 -0.000207 8 1 0 2.230824 -0.534105 -0.000385 9 6 0 0.627997 1.026278 0.000133 10 1 0 1.197200 1.956664 0.000244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090689 0.000000 3 C 1.414358 2.236829 0.000000 4 H 2.236833 2.696490 1.090697 0.000000 5 C 2.288417 3.342758 1.414341 2.236888 0.000000 6 H 3.342793 4.363076 2.236884 2.696690 1.090696 7 C 1.414379 2.236837 2.288562 3.342895 2.288507 8 H 2.236857 2.696492 3.342900 4.363149 3.342891 9 C 2.288477 3.342813 2.288552 3.342919 1.414404 10 H 3.342846 4.363120 3.342875 4.363172 2.236864 6 7 8 9 10 6 H 0.000000 7 C 3.342824 0.000000 8 H 4.363135 1.090706 0.000000 9 C 2.236811 1.414381 2.236929 0.000000 10 H 2.696421 2.236914 2.696722 1.090693 0.000000 Stoichiometry C5H5(1-) Framework group C1[X(C5H5)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345645 -1.152371 0.000220 2 1 0 -0.658979 -2.197084 0.000384 3 6 0 -1.202856 -0.027383 -0.000170 4 1 0 -2.293269 -0.052287 -0.000304 5 6 0 -0.397763 1.135452 0.000047 6 1 0 -0.758219 2.164864 0.000100 7 6 0 0.989231 -0.684853 -0.000220 8 1 0 1.885945 -1.305776 -0.000397 9 6 0 0.957030 0.729161 0.000120 10 1 0 1.824542 1.390247 0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9161619 8.9155137 4.4579191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.93294 -9.93263 -9.93262 -9.93208 -9.93208 Alpha occ. eigenvalues -- -0.60155 -0.44738 -0.44737 -0.29795 -0.29794 Alpha occ. eigenvalues -- -0.28111 -0.14773 -0.14769 -0.12678 -0.12677 Alpha occ. eigenvalues -- -0.11094 0.04125 0.04126 Alpha virt. eigenvalues -- 0.30329 0.31535 0.31536 0.35847 0.35847 Alpha virt. eigenvalues -- 0.36028 0.36029 0.47668 0.47669 0.57259 Alpha virt. eigenvalues -- 0.57259 0.67907 0.76845 0.78207 0.83403 Alpha virt. eigenvalues -- 0.83404 0.83761 0.83761 0.83896 0.83898 Alpha virt. eigenvalues -- 0.90064 0.90727 0.90728 1.03705 1.03706 Alpha virt. eigenvalues -- 1.06480 1.06481 1.10458 1.15207 1.15209 Alpha virt. eigenvalues -- 1.15336 1.35187 1.35189 1.41999 1.42004 Alpha virt. eigenvalues -- 1.61423 1.63361 1.63362 1.69388 1.69390 Alpha virt. eigenvalues -- 1.79600 1.79604 1.94303 2.08500 2.21435 Alpha virt. eigenvalues -- 2.21436 2.26888 2.26896 2.46018 2.46021 Alpha virt. eigenvalues -- 2.46566 2.46568 2.55288 2.55290 2.76584 Alpha virt. eigenvalues -- 2.84109 2.84111 2.91581 2.91584 3.18867 Alpha virt. eigenvalues -- 3.18873 3.21245 4.31849 4.38179 4.38180 Alpha virt. eigenvalues -- 4.70876 4.70876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035543 0.331396 0.518101 -0.068866 -0.047431 0.008797 2 H 0.331396 0.811191 -0.068871 -0.005093 0.008797 -0.000218 3 C 0.518101 -0.068871 5.035569 0.331425 0.518117 -0.068870 4 H -0.068866 -0.005093 0.331425 0.811143 -0.068869 -0.005093 5 C -0.047431 0.008797 0.518117 -0.068869 5.035589 0.331404 6 H 0.008797 -0.000218 -0.068870 -0.005093 0.331404 0.811174 7 C 0.518161 -0.068870 -0.047435 0.008795 -0.047450 0.008797 8 H -0.068861 -0.005092 0.008796 -0.000218 0.008795 -0.000218 9 C -0.047450 0.008798 -0.047443 0.008795 0.518132 -0.068865 10 H 0.008794 -0.000218 0.008796 -0.000218 -0.068862 -0.005091 7 8 9 10 1 C 0.518161 -0.068861 -0.047450 0.008794 2 H -0.068870 -0.005092 0.008798 -0.000218 3 C -0.047435 0.008796 -0.047443 0.008796 4 H 0.008795 -0.000218 0.008795 -0.000218 5 C -0.047450 0.008795 0.518132 -0.068862 6 H 0.008797 -0.000218 -0.068865 -0.005091 7 C 5.035597 0.331403 0.518072 -0.068868 8 H 0.331403 0.811162 -0.068865 -0.005089 9 C 0.518072 -0.068865 5.035570 0.331390 10 H -0.068868 -0.005089 0.331390 0.811183 Mulliken atomic charges: 1 1 C -0.188185 2 H -0.011821 3 C -0.188186 4 H -0.011801 5 C -0.188221 6 H -0.011817 7 C -0.188202 8 H -0.011814 9 C -0.188137 10 H -0.011817 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200006 3 C -0.199987 5 C -0.200038 7 C -0.200016 9 C -0.199953 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 330.5943 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6257 YY= -36.6259 ZZ= -36.4598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0552 YY= -0.0554 ZZ= 0.1106 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0005 XXZ= -0.0007 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.0136 YYYY= -233.0070 ZZZZ= -40.3785 XXXY= 0.0005 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0013 ZZZX= -0.0002 ZZZY= -0.0014 XXYY= -77.6704 XXZZ= -48.3034 YYZZ= -48.3018 XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.488027765688D+02 E-N=-7.540455498137D+02 KE= 1.916700720264D+02 1|1|UNPC-CHWS-LAP29|FOpt|RB3LYP|6-31G(d)|C5H5(1-)|MC608|10-Mar-2011|0| |# opt b3lyp/6-31g(d) geom=connectivity||Cyclopentadiene Opt 2||-1,1|C ,0.0951654574,-1.1993042612,0.0002323884|H,0.1814540126,-2.2865749437, 0.0003962883|C,-1.1112794471,-0.4611313798,-0.0001568301|H,-2.11865182 5,-0.8792472268,-0.000291378|C,-0.7819699236,0.9143380388,0.0000598855 |H,-1.4907673922,1.7433272438,0.0001122781|C,1.1701102145,-0.280085791 ,-0.0002068807|H,2.2308244352,-0.5341052327,-0.0003847269|C,0.62799698 06,1.026278363,0.00013315|H,1.1972004875,1.9566641896,0.0002438254||Ve rsion=IA32W-G09RevB.01|State=1-A|HF=-193.50076|RMSD=4.209e-009|RMSF=5. 643e-005|Dipole=-0.0000446,-0.0000246,0.0000036|Quadrupole=-0.041105,- 0.0411446,0.0822495,0.000096,-0.0000047,0.0000289|PG=C01 [X(C5H5)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 17:41:53 2011.