Entering Link 1 = C:\G09W\l1.exe PID= 4496. 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.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.13015 -0.59653 0. H 0.52016 0.31302 0.01121 C -0.67721 -1.36217 -1.17992 H -0.46667 -1.06791 -2.20561 C -1.42468 -2.40712 -0.73587 H -1.9563 -3.15052 -1.32812 C -0.67729 -1.36215 1.17989 H -0.46681 -1.06794 2.2056 C -1.42476 -2.40711 0.73591 H -1.95638 -3.15041 1.32831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.5092 estimate D2E/DX2 ! ! R3 R(1,7) 1.5092 estimate D2E/DX2 ! ! R4 R(3,4) 1.0876 estimate D2E/DX2 ! ! R5 R(3,5) 1.3593 estimate D2E/DX2 ! ! R6 R(5,6) 1.089 estimate D2E/DX2 ! ! R7 R(5,9) 1.4718 estimate D2E/DX2 ! ! R8 R(7,8) 1.0876 estimate D2E/DX2 ! ! R9 R(7,9) 1.3593 estimate D2E/DX2 ! ! R10 R(9,10) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.147 estimate D2E/DX2 ! ! A2 A(2,1,7) 128.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 102.853 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.9965 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.5061 estimate D2E/DX2 ! ! A6 A(4,3,5) 128.4975 estimate D2E/DX2 ! ! A7 A(3,5,6) 127.9886 estimate D2E/DX2 ! ! A8 A(3,5,9) 109.0681 estimate D2E/DX2 ! ! A9 A(6,5,9) 122.9433 estimate D2E/DX2 ! ! A10 A(1,7,8) 121.9991 estimate D2E/DX2 ! ! A11 A(1,7,9) 109.5107 estimate D2E/DX2 ! ! A12 A(8,7,9) 128.4902 estimate D2E/DX2 ! ! A13 A(5,9,7) 109.0622 estimate D2E/DX2 ! ! A14 A(5,9,10) 122.9549 estimate D2E/DX2 ! ! A15 A(7,9,10) 127.9829 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.008 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9923 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.9884 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0273 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.0044 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 179.9909 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 179.9851 estimate D2E/DX2 ! ! D8 D(3,1,7,9) -0.0284 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.988 estimate D2E/DX2 ! ! D10 D(1,3,5,9) -0.017 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.005 estimate D2E/DX2 ! ! D12 D(4,3,5,9) 180.0 estimate D2E/DX2 ! ! D13 D(3,5,9,7) -0.0017 estimate D2E/DX2 ! ! D14 D(3,5,9,10) -179.9952 estimate D2E/DX2 ! ! D15 D(6,5,9,7) 179.9936 estimate D2E/DX2 ! ! D16 D(6,5,9,10) 0.0001 estimate D2E/DX2 ! ! D17 D(1,7,9,5) 0.0197 estimate D2E/DX2 ! ! D18 D(1,7,9,10) -179.9872 estimate D2E/DX2 ! ! D19 D(8,7,9,5) -179.9949 estimate D2E/DX2 ! ! D20 D(8,7,9,10) -0.0018 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 -0.130152 -0.596529 0.000000 2 1 0 0.520160 0.313023 0.011208 3 6 0 -0.677214 -1.362168 -1.179921 4 1 0 -0.466672 -1.067910 -2.205613 5 6 0 -1.424682 -2.407118 -0.735867 6 1 0 -1.956297 -3.150515 -1.328122 7 6 0 -0.677293 -1.362145 1.179889 8 1 0 -0.466807 -1.067941 2.205603 9 6 0 -1.424762 -2.407106 0.735909 10 1 0 -1.956379 -3.150408 1.328313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 C 1.509203 2.378814 0.000000 4 H 2.280389 2.791972 1.087640 0.000000 5 C 2.344257 3.426324 1.359343 2.207128 0.000000 6 H 3.409041 4.463489 2.203679 2.706698 1.089045 7 C 1.509195 2.367677 2.359810 3.404785 2.306660 8 H 2.280406 2.774263 3.404793 4.411216 3.370929 9 C 2.344305 3.421551 2.306757 3.371043 1.471776 10 H 3.409079 4.456833 3.335461 4.364019 2.257437 6 7 8 9 10 6 H 0.000000 7 C 3.335302 0.000000 8 H 4.363818 1.087635 0.000000 9 C 2.257302 1.359328 2.207044 0.000000 10 H 2.656435 2.203628 2.706498 1.089062 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 -0.036541 1.265795 -0.000172 2 1 0 -0.080298 2.383113 -0.000247 3 6 0 1.170276 0.359547 0.000139 4 1 0 2.184999 0.751079 0.000204 5 6 0 0.763816 -0.937605 -0.000044 6 1 0 1.382428 -1.833896 -0.000085 7 6 0 -1.188533 0.290815 0.000142 8 1 0 -2.224344 0.622545 0.000263 9 6 0 -0.707335 -0.980492 -0.000066 10 1 0 -1.272882 -1.911198 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7691454 8.4552733 4.3046749 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 146.5427050119 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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) 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=2163338. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -192.419652986 A.U. after 13 cycles Convg = 0.4797D-08 -V/T = 2.0095 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.87748 -9.87706 -9.87582 -9.87011 -9.86899 Alpha occ. eigenvalues -- -0.59648 -0.46196 -0.43053 -0.30314 -0.29598 Alpha occ. eigenvalues -- -0.28177 -0.17012 -0.15041 -0.12827 -0.11053 Alpha occ. eigenvalues -- -0.10792 0.02658 0.05686 Alpha virt. eigenvalues -- 0.30715 0.32305 0.32536 0.37597 0.38283 Alpha virt. eigenvalues -- 0.38831 0.39056 0.45273 0.50573 0.62878 Alpha virt. eigenvalues -- 0.63833 0.69877 0.90964 0.94692 0.95247 Alpha virt. eigenvalues -- 0.96223 0.99049 1.01405 1.02377 1.03582 Alpha virt. eigenvalues -- 1.07416 1.07664 1.18957 1.21181 1.24388 Alpha virt. eigenvalues -- 1.24488 1.27523 1.27582 1.51370 1.52150 Alpha virt. eigenvalues -- 1.54871 1.58421 1.61390 1.90060 1.95521 Alpha virt. eigenvalues -- 2.25545 2.27451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246544 0.367303 0.492402 -0.041085 -0.123800 0.004700 2 H 0.367303 0.656745 -0.034748 -0.000749 0.003533 -0.000066 3 C 0.492402 -0.034748 5.170774 0.372608 0.506036 -0.047172 4 H -0.041085 -0.000749 0.372608 0.660741 -0.048879 -0.002968 5 C -0.123800 0.003533 0.506036 -0.048879 5.202441 0.377286 6 H 0.004700 -0.000066 -0.047172 -0.002968 0.377286 0.657785 7 C 0.492130 -0.035815 -0.107329 0.003783 -0.122460 0.004297 8 H -0.041033 -0.000749 0.003774 -0.000061 0.005331 -0.000078 9 C -0.123768 0.003586 -0.122388 0.005325 0.487289 -0.042045 10 H 0.004722 -0.000068 0.004293 -0.000077 -0.042130 -0.001629 7 8 9 10 1 C 0.492130 -0.041033 -0.123768 0.004722 2 H -0.035815 -0.000749 0.003586 -0.000068 3 C -0.107329 0.003774 -0.122388 0.004293 4 H 0.003783 -0.000061 0.005325 -0.000077 5 C -0.122460 0.005331 0.487289 -0.042130 6 H 0.004297 -0.000078 -0.042045 -0.001629 7 C 5.171404 0.372479 0.506289 -0.047179 8 H 0.372479 0.660850 -0.048819 -0.002978 9 C 0.506289 -0.048819 5.201965 0.377179 10 H -0.047179 -0.002978 0.377179 0.658207 Mulliken atomic charges: 1 1 C -0.278114 2 H 0.041028 3 C -0.238249 4 H 0.051364 5 C -0.244648 6 H 0.049889 7 C -0.237599 8 H 0.051284 9 C -0.244614 10 H 0.049659 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.237086 3 C -0.186886 5 C -0.194760 7 C -0.186315 9 C -0.194954 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 338.7588 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0058 Y= -0.2813 Z= 0.0001 Tot= 0.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8864 YY= -36.1841 ZZ= -37.5049 XY= -0.0061 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6388 YY= 0.3410 ZZ= -0.9798 XY= -0.0061 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0119 YYY= -1.3206 ZZZ= 0.0004 XYY= 0.0194 XXY= 0.1833 XXZ= 0.0008 XZZ= 0.0132 YZZ= -0.5546 YYZ= -0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.3897 YYYY= -225.4657 ZZZZ= -40.8764 XXXY= 0.0068 XXXZ= -0.0004 YYYX= -0.1311 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0005 XXYY= -76.1763 XXZZ= -49.3243 YYZZ= -49.4135 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0217 N-N= 1.465427050119D+02 E-N=-7.469534630323D+02 KE= 1.906049812550D+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 -0.028753423 -0.040317227 0.001314303 2 1 -0.012777759 -0.017891291 -0.001086753 3 6 0.043144088 0.060414505 0.021063366 4 1 -0.002035611 -0.002838301 -0.000873137 5 6 -0.021782917 -0.030473409 0.035362022 6 1 0.001683516 0.002349245 -0.001018325 7 6 0.042715747 0.059814394 -0.021406271 8 1 -0.001999832 -0.002784011 0.000878609 9 6 -0.021849805 -0.030582065 -0.035210781 10 1 0.001655996 0.002308159 0.000976966 ------------------------------------------------------------------- Cartesian Forces: Max 0.060414505 RMS 0.025887000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044245052 RMS 0.013530924 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 --- 0.00644 0.01195 0.01422 0.01741 0.01856 Eigenvalues --- 0.01921 0.02227 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.30055 Eigenvalues --- 0.30642 0.31750 0.34591 0.34921 0.34923 Eigenvalues --- 0.35087 0.35087 0.48530 0.52551 RFO step: Lambda=-2.20264215D-02 EMin= 6.44262916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03744657 RMS(Int)= 0.00076468 Iteration 2 RMS(Cart)= 0.00086155 RMS(Int)= 0.00015613 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00015613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.02200 0.00000 -0.06478 -0.06478 2.04826 R2 2.85198 -0.04425 0.00000 -0.13667 -0.13642 2.71556 R3 2.85197 -0.04399 0.00000 -0.13588 -0.13563 2.71634 R4 2.05534 -0.00034 0.00000 -0.00091 -0.00091 2.05443 R5 2.56879 0.03523 0.00000 0.06501 0.06492 2.63370 R6 2.05800 -0.00187 0.00000 -0.00504 -0.00504 2.05296 R7 2.78125 -0.02673 0.00000 -0.06503 -0.06534 2.71591 R8 2.05533 -0.00031 0.00000 -0.00084 -0.00084 2.05450 R9 2.56876 0.03522 0.00000 0.06501 0.06491 2.63367 R10 2.05803 -0.00185 0.00000 -0.00499 -0.00499 2.05304 A1 2.25404 -0.00924 0.00000 -0.03217 -0.03242 2.22163 A2 2.23402 -0.00740 0.00000 -0.02209 -0.02233 2.21169 A3 1.79512 0.01664 0.00000 0.05426 0.05475 1.84987 A4 2.12924 0.00418 0.00000 0.02418 0.02411 2.15335 A5 1.91124 -0.00100 0.00000 -0.00786 -0.00772 1.90352 A6 2.24270 -0.00319 0.00000 -0.01632 -0.01639 2.22632 A7 2.23382 0.00114 0.00000 -0.00419 -0.00400 2.22983 A8 1.90360 -0.00726 0.00000 -0.01903 -0.01941 1.88418 A9 2.14577 0.00612 0.00000 0.02322 0.02341 2.16917 A10 2.12929 0.00410 0.00000 0.02372 0.02365 2.15293 A11 1.91132 -0.00096 0.00000 -0.00766 -0.00752 1.90380 A12 2.24258 -0.00314 0.00000 -0.01606 -0.01613 2.22645 A13 1.90349 -0.00743 0.00000 -0.01970 -0.02009 1.88341 A14 2.14597 0.00615 0.00000 0.02323 0.02343 2.16939 A15 2.23372 0.00128 0.00000 -0.00353 -0.00334 2.23038 D1 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D2 -3.14146 -0.00001 0.00000 -0.00031 -0.00031 3.14142 D3 -3.14139 -0.00001 0.00000 -0.00036 -0.00037 3.14142 D4 0.00048 -0.00002 0.00000 -0.00071 -0.00072 -0.00024 D5 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00006 D6 3.14143 0.00001 0.00000 0.00035 0.00035 -3.14140 D7 3.14133 0.00001 0.00000 0.00038 0.00038 -3.14147 D8 -0.00050 0.00002 0.00000 0.00074 0.00075 0.00025 D9 3.14138 0.00001 0.00000 0.00030 0.00029 -3.14151 D10 -0.00030 0.00002 0.00000 0.00045 0.00044 0.00014 D11 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D12 3.14159 0.00000 0.00000 0.00007 0.00007 -3.14153 D13 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D14 -3.14151 0.00000 0.00000 -0.00015 -0.00014 3.14153 D15 3.14148 0.00001 0.00000 0.00019 0.00019 -3.14152 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00034 -0.00002 0.00000 -0.00053 -0.00051 -0.00017 D18 -3.14137 -0.00001 0.00000 -0.00032 -0.00031 3.14150 D19 -3.14150 -0.00001 0.00000 -0.00013 -0.00012 3.14156 D20 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00004 Item Value Threshold Converged? Maximum Force 0.044245 0.000450 NO RMS Force 0.013531 0.000300 NO Maximum Displacement 0.122028 0.001800 NO RMS Displacement 0.037662 0.001200 NO Predicted change in Energy=-1.170566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156018 -0.633132 0.000905 2 1 0 0.474542 0.248448 0.006713 3 6 0 -0.658935 -1.336257 -1.147004 4 1 0 -0.446442 -1.039009 -2.170920 5 6 0 -1.430214 -2.414977 -0.718196 6 1 0 -1.952082 -3.144823 -1.330727 7 6 0 -0.659672 -1.337136 1.148466 8 1 0 -0.447420 -1.040160 2.172547 9 6 0 -1.430780 -2.415697 0.719003 10 1 0 -1.953074 -3.146077 1.330613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 C 1.437013 2.264315 0.000000 4 H 2.228431 2.692181 1.087159 0.000000 5 C 2.305570 3.353718 1.393695 2.229687 0.000000 6 H 3.362690 4.380815 2.230896 2.721641 1.086378 7 C 1.437423 2.259230 2.295470 3.339562 2.289083 8 H 2.228590 2.683535 3.339436 4.343467 3.348493 9 C 2.306127 3.351907 2.289742 3.349007 1.437199 10 H 3.363395 4.378223 3.329989 4.355504 2.237299 6 7 8 9 10 6 H 0.000000 7 C 3.329332 0.000000 8 H 4.355060 1.087193 0.000000 9 C 2.237135 1.393678 2.229774 0.000000 10 H 2.661341 2.231218 2.722267 1.086422 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 1.220689 -0.053847 0.000075 2 1 0 2.303765 -0.095923 0.000203 3 6 0 0.306356 -1.162450 -0.000063 4 1 0 0.626161 -2.201507 -0.000150 5 6 0 -0.999496 -0.675484 0.000028 6 1 0 -1.922907 -1.247785 0.000035 7 6 0 0.406610 1.130830 -0.000076 8 1 0 0.816519 2.137787 -0.000131 9 6 0 -0.936925 0.760352 0.000035 10 1 0 -1.806944 1.411028 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8747131 8.8532300 4.4319793 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.4482631396 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=2163338. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -192.433931160 A.U. after 14 cycles Convg = 0.7850D-08 -V/T = 2.0083 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 -0.012398327 -0.017290587 0.000776855 2 1 0.000122874 0.000184537 -0.000485217 3 6 0.015971418 0.022298785 -0.001652819 4 1 -0.001754762 -0.002462902 -0.001228073 5 6 -0.009030993 -0.012616711 0.013741470 6 1 0.000938027 0.001314436 -0.001803226 7 6 0.015832437 0.022098542 0.001478587 8 1 -0.001753828 -0.002460036 0.001206224 9 6 -0.008874282 -0.012394255 -0.013790624 10 1 0.000947437 0.001328191 0.001756823 ------------------------------------------------------------------- Cartesian Forces: Max 0.022298785 RMS 0.009720744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014750422 RMS 0.004204496 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-02 DEPred=-1.17D-02 R= 1.22D+00 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4814D-01 Trust test= 1.22D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01164 0.01404 0.01716 0.01864 Eigenvalues --- 0.01911 0.02214 0.14940 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.20766 0.22000 0.28730 Eigenvalues --- 0.30651 0.32958 0.33904 0.34921 0.34924 Eigenvalues --- 0.35087 0.35093 0.48261 0.48379 RFO step: Lambda=-1.13864361D-03 EMin= 6.44263456D-03 Quartic linear search produced a step of 0.29424. Iteration 1 RMS(Cart)= 0.01093317 RMS(Int)= 0.00018817 Iteration 2 RMS(Cart)= 0.00020542 RMS(Int)= 0.00010832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04826 0.00022 -0.01906 0.02082 0.00176 2.05002 R2 2.71556 -0.00832 -0.04014 0.00607 -0.03389 2.68167 R3 2.71634 -0.00845 -0.03991 0.00528 -0.03445 2.68188 R4 2.05443 0.00014 -0.00027 0.00079 0.00052 2.05496 R5 2.63370 0.01475 0.01910 0.01811 0.03714 2.67084 R6 2.05296 -0.00032 -0.00148 0.00035 -0.00113 2.05182 R7 2.71591 -0.00663 -0.01923 -0.00237 -0.02181 2.69410 R8 2.05450 0.00012 -0.00025 0.00070 0.00045 2.05495 R9 2.63367 0.01472 0.01910 0.01802 0.03706 2.67073 R10 2.05304 -0.00036 -0.00147 0.00018 -0.00129 2.05175 A1 2.22163 -0.00415 -0.00954 -0.01155 -0.02125 2.20038 A2 2.21169 -0.00316 -0.00657 -0.00737 -0.01411 2.19758 A3 1.84987 0.00731 0.01611 0.01892 0.03536 1.88523 A4 2.15335 0.00477 0.00709 0.02704 0.03409 2.18744 A5 1.90352 -0.00285 -0.00227 -0.01546 -0.01764 1.88588 A6 2.22632 -0.00192 -0.00482 -0.01158 -0.01645 2.20986 A7 2.22983 -0.00204 -0.00118 -0.01753 -0.01857 2.21126 A8 1.88418 -0.00086 -0.00571 0.00566 -0.00032 1.88386 A9 2.16917 0.00290 0.00689 0.01187 0.01889 2.18807 A10 2.15293 0.00480 0.00696 0.02739 0.03430 2.18723 A11 1.90380 -0.00291 -0.00221 -0.01592 -0.01804 1.88576 A12 2.22645 -0.00189 -0.00475 -0.01147 -0.01626 2.21019 A13 1.88341 -0.00069 -0.00591 0.00681 0.00063 1.88404 A14 2.16939 0.00278 0.00689 0.01111 0.01814 2.18753 A15 2.23038 -0.00208 -0.00098 -0.01792 -0.01877 2.21161 D1 -0.00011 0.00000 0.00001 0.00038 0.00038 0.00027 D2 3.14142 0.00001 -0.00009 0.00152 0.00144 -3.14033 D3 3.14142 0.00001 -0.00011 0.00161 0.00150 -3.14026 D4 -0.00024 0.00001 -0.00021 0.00276 0.00257 0.00233 D5 0.00006 0.00000 0.00000 -0.00036 -0.00035 -0.00029 D6 -3.14140 -0.00001 0.00010 -0.00161 -0.00151 3.14027 D7 -3.14147 -0.00001 0.00011 -0.00159 -0.00147 3.14024 D8 0.00025 -0.00001 0.00022 -0.00284 -0.00263 -0.00238 D9 -3.14151 -0.00001 0.00009 -0.00089 -0.00079 3.14088 D10 0.00014 -0.00001 0.00013 -0.00168 -0.00153 -0.00139 D11 0.00001 0.00000 -0.00002 0.00033 0.00029 0.00030 D12 -3.14153 0.00000 0.00002 -0.00047 -0.00044 3.14122 D13 0.00002 0.00000 0.00001 -0.00011 -0.00010 -0.00008 D14 3.14153 0.00000 -0.00004 0.00076 0.00072 -3.14093 D15 -3.14152 0.00000 0.00005 -0.00087 -0.00082 3.14084 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00017 0.00001 -0.00015 0.00186 0.00169 0.00152 D18 3.14150 0.00001 -0.00009 0.00095 0.00085 -3.14083 D19 3.14156 0.00000 -0.00004 0.00055 0.00051 -3.14112 D20 0.00004 0.00000 0.00002 -0.00037 -0.00033 -0.00029 Item Value Threshold Converged? Maximum Force 0.014750 0.000450 NO RMS Force 0.004204 0.000300 NO Maximum Displacement 0.024528 0.001800 NO RMS Displacement 0.010902 0.001200 NO Predicted change in Energy=-1.608073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166269 -0.646112 0.001765 2 1 0 0.464073 0.236784 0.003940 3 6 0 -0.649838 -1.324697 -1.146914 4 1 0 -0.446397 -1.041303 -2.176873 5 6 0 -1.432915 -2.418112 -0.712414 6 1 0 -1.947709 -3.138038 -1.341387 7 6 0 -0.650724 -1.325866 1.149519 8 1 0 -0.447908 -1.043304 2.179827 9 6 0 -1.433473 -2.418728 0.713242 10 1 0 -1.948938 -3.139443 1.340693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084822 0.000000 3 C 1.419077 2.236847 0.000000 4 H 2.231840 2.686709 1.087435 0.000000 5 C 2.292254 3.340688 1.413350 2.239077 0.000000 6 H 3.344739 4.360736 2.238413 2.710770 1.085778 7 C 1.419191 2.235396 2.296434 3.344789 2.296001 8 H 2.231824 2.684179 3.344722 4.356701 3.350432 9 C 2.292199 3.339990 2.295903 3.350282 1.425656 10 H 3.344748 4.359867 3.342029 4.362694 2.236481 6 7 8 9 10 6 H 0.000000 7 C 3.342267 0.000000 8 H 4.363056 1.087433 0.000000 9 C 2.236816 1.413287 2.239196 0.000000 10 H 2.682081 2.238520 2.711279 1.085739 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 0.072092 -1.202569 -0.000747 2 1 0 0.138555 -2.285354 -0.001617 3 6 0 -1.123950 -0.438853 0.000624 4 1 0 -2.131424 -0.848135 0.001217 5 6 0 -0.769917 0.929436 -0.000266 6 1 0 -1.450237 1.775651 -0.000231 7 6 0 1.168360 -0.301294 0.000654 8 1 0 2.217470 -0.587437 0.001286 9 6 0 0.653184 1.014750 -0.000318 10 1 0 1.227020 1.936456 -0.000330 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9021834 8.8622001 4.4410753 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.5748459035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=2163338. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -192.435578682 A.U. after 13 cycles Convg = 0.5819D-08 -V/T = 2.0083 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 0.000650910 0.000468366 0.000207543 2 1 0.000546051 0.000665609 -0.000140222 3 6 0.002506174 0.003861792 -0.002717597 4 1 -0.000746235 -0.000969616 0.000400917 5 6 -0.002481710 -0.003608535 0.004497099 6 1 0.000207238 0.000273806 -0.000827606 7 6 0.002460351 0.003816205 0.002634192 8 1 -0.000755816 -0.000978835 -0.000394632 9 6 -0.002597064 -0.003800604 -0.004556740 10 1 0.000210101 0.000271812 0.000897045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556740 RMS 0.002190954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004362145 RMS 0.001131286 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-03 DEPred=-1.61D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3401D-01 Trust test= 1.02D+00 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01150 0.01378 0.01681 0.01842 Eigenvalues --- 0.01912 0.02197 0.13531 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.21997 0.22238 0.30612 Eigenvalues --- 0.30682 0.32994 0.34679 0.34922 0.34963 Eigenvalues --- 0.35087 0.36295 0.44722 0.48226 RFO step: Lambda=-1.52127027D-04 EMin= 6.44298314D-03 Quartic linear search produced a step of 0.17047. Iteration 1 RMS(Cart)= 0.00613455 RMS(Int)= 0.00004420 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05002 0.00086 0.00030 0.00205 0.00235 2.05237 R2 2.68167 0.00128 -0.00578 0.00635 0.00059 2.68226 R3 2.68188 0.00130 -0.00587 0.00651 0.00066 2.68254 R4 2.05496 -0.00077 0.00009 -0.00260 -0.00251 2.05244 R5 2.67084 0.00431 0.00633 0.00660 0.01293 2.68377 R6 2.05182 0.00020 -0.00019 0.00070 0.00051 2.05233 R7 2.69410 -0.00239 -0.00372 -0.00648 -0.01022 2.68388 R8 2.05495 -0.00077 0.00008 -0.00258 -0.00251 2.05244 R9 2.67073 0.00436 0.00632 0.00672 0.01304 2.68376 R10 2.05175 0.00024 -0.00022 0.00085 0.00063 2.05238 A1 2.20038 0.00017 -0.00362 0.00247 -0.00117 2.19921 A2 2.19758 0.00048 -0.00241 0.00397 0.00155 2.19914 A3 1.88523 -0.00065 0.00603 -0.00643 -0.00040 1.88483 A4 2.18744 0.00098 0.00581 0.00388 0.00969 2.19713 A5 1.88588 0.00016 -0.00301 0.00258 -0.00044 1.88544 A6 2.20986 -0.00114 -0.00280 -0.00646 -0.00927 2.20060 A7 2.21126 -0.00099 -0.00317 -0.00496 -0.00811 2.20314 A8 1.88386 0.00020 -0.00005 0.00081 0.00071 1.88458 A9 2.18807 0.00079 0.00322 0.00416 0.00739 2.19546 A10 2.18723 0.00097 0.00585 0.00378 0.00963 2.19686 A11 1.88576 0.00019 -0.00307 0.00284 -0.00025 1.88552 A12 2.21019 -0.00116 -0.00277 -0.00661 -0.00939 2.20080 A13 1.88404 0.00010 0.00011 0.00024 0.00030 1.88434 A14 2.18753 0.00091 0.00309 0.00497 0.00808 2.19561 A15 2.21161 -0.00101 -0.00320 -0.00521 -0.00839 2.20322 D1 0.00027 0.00001 0.00006 -0.00145 -0.00137 -0.00110 D2 -3.14033 -0.00005 0.00025 -0.00693 -0.00671 3.13615 D3 -3.14026 -0.00007 0.00026 -0.00778 -0.00748 3.13545 D4 0.00233 -0.00014 0.00044 -0.01327 -0.01282 -0.01050 D5 -0.00029 -0.00001 -0.00006 0.00141 0.00132 0.00103 D6 3.14027 0.00006 -0.00026 0.00715 0.00691 -3.13601 D7 3.14024 0.00007 -0.00025 0.00773 0.00743 -3.13551 D8 -0.00238 0.00014 -0.00045 0.01347 0.01302 0.01064 D9 3.14088 0.00005 -0.00013 0.00402 0.00389 -3.13841 D10 -0.00139 0.00008 -0.00026 0.00799 0.00773 0.00635 D11 0.00030 -0.00001 0.00005 -0.00156 -0.00148 -0.00118 D12 3.14122 0.00002 -0.00008 0.00241 0.00236 -3.13961 D13 -0.00008 0.00001 -0.00002 0.00033 0.00031 0.00022 D14 -3.14093 -0.00003 0.00012 -0.00389 -0.00382 3.13844 D15 3.14084 0.00003 -0.00014 0.00422 0.00412 -3.13822 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00152 -0.00009 0.00029 -0.00851 -0.00823 -0.00671 D18 -3.14083 -0.00006 0.00015 -0.00421 -0.00408 3.13828 D19 -3.14112 -0.00002 0.00009 -0.00267 -0.00262 3.13945 D20 -0.00029 0.00001 -0.00006 0.00163 0.00154 0.00125 Item Value Threshold Converged? Maximum Force 0.004362 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.018893 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-1.116833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160698 -0.645297 0.001994 2 1 0 0.473870 0.236102 0.002858 3 6 0 -0.650388 -1.319772 -1.146897 4 1 0 -0.455879 -1.042836 -2.178933 5 6 0 -1.432861 -2.421370 -0.709680 6 1 0 -1.945004 -3.137509 -1.345567 7 6 0 -0.651593 -1.321162 1.149738 8 1 0 -0.457906 -1.045215 2.182194 9 6 0 -1.433488 -2.422388 0.710568 10 1 0 -1.946150 -3.139373 1.345122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086067 0.000000 3 C 1.419388 2.237551 0.000000 4 H 2.236428 2.694499 1.086106 0.000000 5 C 2.297675 3.347460 1.420190 2.239097 0.000000 6 H 3.348252 4.364682 2.240462 2.701787 1.086047 7 C 1.419538 2.237648 2.296635 3.346015 2.297449 8 H 2.236412 2.694343 3.345934 4.361128 3.347727 9 C 2.297852 3.347601 2.297647 3.347850 1.420248 10 H 3.348469 4.364860 3.346656 4.362951 2.236338 6 7 8 9 10 6 H 0.000000 7 C 3.346427 0.000000 8 H 4.362826 1.086107 0.000000 9 C 2.236233 1.420186 2.239207 0.000000 10 H 2.690690 2.240523 2.702047 1.086071 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 -1.207254 0.038657 -0.003386 2 1 0 -2.292755 0.073515 -0.007067 3 6 0 -0.410152 -1.135758 0.002804 4 1 0 -0.780697 -2.156696 0.005647 5 6 0 0.954080 -0.741050 -0.001258 6 1 0 1.814169 -1.404182 -0.001048 7 6 0 -0.336435 1.159694 0.002896 8 1 0 -0.641079 2.202196 0.005762 9 6 0 0.999727 0.678465 -0.001389 10 1 0 1.900571 1.285120 -0.001292 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8690246 8.8558271 4.4312488 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.4202650145 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) 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=2163338. SCF Done: E(RB3LYP) = -192.435676536 A.U. after 13 cycles Convg = 0.2817D-08 -V/T = 2.0084 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 -0.000883522 0.000755618 0.000073307 2 1 -0.000190707 0.000162158 0.000002223 3 6 0.000631315 -0.000740950 -0.000681228 4 1 0.000069883 -0.000245888 -0.000099296 5 6 -0.000270221 0.000296229 0.000406215 6 1 0.000081968 0.000181903 -0.000336629 7 6 0.000715922 -0.000677854 0.000657375 8 1 0.000063627 -0.000260983 0.000110218 9 6 -0.000304549 0.000327521 -0.000458483 10 1 0.000086283 0.000202245 0.000326297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883522 RMS 0.000425789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000624331 RMS 0.000267814 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.79D-05 DEPred=-1.12D-04 R= 8.76D-01 SS= 1.41D+00 RLast= 4.28D-02 DXNew= 8.4853D-01 1.2841D-01 Trust test= 8.76D-01 RLast= 4.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.01368 0.01388 0.01702 0.01830 Eigenvalues --- 0.01917 0.02200 0.10905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.21999 0.22296 0.30673 Eigenvalues --- 0.31204 0.33116 0.34179 0.34923 0.34950 Eigenvalues --- 0.35087 0.35303 0.44280 0.48222 RFO step: Lambda=-1.24460956D-04 EMin= 6.49934626D-03 Quartic linear search produced a step of -0.08866. Iteration 1 RMS(Cart)= 0.01405032 RMS(Int)= 0.00015417 Iteration 2 RMS(Cart)= 0.00016052 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05237 0.00002 -0.00021 0.00103 0.00082 2.05319 R2 2.68226 0.00052 -0.00005 0.00045 0.00035 2.68261 R3 2.68254 0.00042 -0.00006 0.00020 0.00009 2.68263 R4 2.05244 0.00004 0.00022 -0.00134 -0.00111 2.05133 R5 2.68377 -0.00023 -0.00115 0.00819 0.00706 2.69083 R6 2.05233 0.00004 -0.00005 0.00034 0.00030 2.05263 R7 2.68388 0.00013 0.00091 -0.00649 -0.00553 2.67835 R8 2.05244 0.00005 0.00022 -0.00132 -0.00110 2.05135 R9 2.68376 -0.00019 -0.00116 0.00833 0.00719 2.69095 R10 2.05238 0.00002 -0.00006 0.00035 0.00030 2.05267 A1 2.19921 -0.00006 0.00010 -0.00162 -0.00145 2.19776 A2 2.19914 -0.00006 -0.00014 0.00015 0.00008 2.19921 A3 1.88483 0.00011 0.00004 0.00155 0.00128 1.88611 A4 2.19713 0.00030 -0.00086 0.00785 0.00704 2.20417 A5 1.88544 -0.00022 0.00004 -0.00138 -0.00158 1.88386 A6 2.20060 -0.00008 0.00082 -0.00640 -0.00553 2.19507 A7 2.20314 -0.00047 0.00072 -0.00756 -0.00682 2.19633 A8 1.88458 0.00016 -0.00006 0.00085 0.00066 1.88524 A9 2.19546 0.00032 -0.00066 0.00675 0.00611 2.20157 A10 2.19686 0.00033 -0.00085 0.00793 0.00712 2.20398 A11 1.88552 -0.00025 0.00002 -0.00137 -0.00159 1.88392 A12 2.20080 -0.00008 0.00083 -0.00648 -0.00560 2.19520 A13 1.88434 0.00021 -0.00003 0.00086 0.00071 1.88505 A14 2.19561 0.00030 -0.00072 0.00707 0.00637 2.20199 A15 2.20322 -0.00051 0.00074 -0.00789 -0.00713 2.19610 D1 -0.00110 -0.00004 0.00012 0.00439 0.00447 0.00338 D2 3.13615 0.00024 0.00060 0.02126 0.02192 -3.12512 D3 3.13545 0.00033 0.00066 0.02395 0.02452 -3.12322 D4 -0.01050 0.00062 0.00114 0.04082 0.04196 0.03147 D5 0.00103 0.00004 -0.00012 -0.00425 -0.00431 -0.00328 D6 -3.13601 -0.00025 -0.00061 -0.02158 -0.02223 3.12495 D7 -3.13551 -0.00033 -0.00066 -0.02381 -0.02437 3.12330 D8 0.01064 -0.00062 -0.00115 -0.04113 -0.04229 -0.03165 D9 -3.13841 -0.00024 -0.00035 -0.01221 -0.01257 3.13221 D10 0.00635 -0.00037 -0.00069 -0.02492 -0.02559 -0.01924 D11 -0.00118 0.00004 0.00013 0.00475 0.00480 0.00362 D12 -3.13961 -0.00009 -0.00021 -0.00796 -0.00822 3.13536 D13 0.00022 -0.00001 -0.00003 -0.00050 -0.00053 -0.00030 D14 3.13844 0.00013 0.00034 0.01261 0.01305 -3.13169 D15 -3.13822 -0.00014 -0.00037 -0.01311 -0.01357 3.13139 D16 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D17 -0.00671 0.00039 0.00073 0.02573 0.02645 0.01973 D18 3.13828 0.00025 0.00036 0.01251 0.01289 -3.13202 D19 3.13945 0.00010 0.00023 0.00831 0.00860 -3.13514 D20 0.00125 -0.00005 -0.00014 -0.00491 -0.00496 -0.00370 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.040067 0.001800 NO RMS Displacement 0.014046 0.001200 NO Predicted change in Energy=-6.187025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170818 -0.636650 0.002189 2 1 0 0.452668 0.253151 0.002303 3 6 0 -0.640402 -1.324414 -1.147449 4 1 0 -0.440184 -1.059649 -2.180966 5 6 0 -1.438973 -2.418474 -0.708258 6 1 0 -1.948651 -3.131693 -1.349654 7 6 0 -0.641467 -1.326013 1.150445 8 1 0 -0.442145 -1.062478 2.184460 9 6 0 -1.439884 -2.419381 0.709062 10 1 0 -1.950241 -3.133219 1.349266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086499 0.000000 3 C 1.419576 2.237285 0.000000 4 H 2.240011 2.699498 1.085516 0.000000 5 C 2.299532 3.349744 1.423928 2.238941 0.000000 6 H 3.348643 4.364778 2.240236 2.694423 1.086205 7 C 1.419586 2.238107 2.297895 3.348099 2.298752 8 H 2.239923 2.700626 3.348064 4.365427 3.346671 9 C 2.299637 3.350178 2.298860 3.346720 1.417320 10 H 3.348704 4.365293 3.349782 4.363772 2.237333 6 7 8 9 10 6 H 0.000000 7 C 3.349583 0.000000 8 H 4.363619 1.085526 0.000000 9 C 2.237084 1.423988 2.239078 0.000000 10 H 2.698922 2.240181 2.694414 1.086227 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 1.207750 0.046281 -0.010104 2 1 0 2.293426 0.087092 -0.021171 3 6 0 0.418822 -1.133737 0.008450 4 1 0 0.789136 -2.154099 0.017081 5 6 0 -0.951127 -0.745590 -0.003917 6 1 0 -1.803100 -1.419374 -0.003131 7 6 0 0.330827 1.162472 0.008573 8 1 0 0.622173 2.208134 0.017242 9 6 0 -1.005485 0.670687 -0.004095 10 1 0 -1.906363 1.277572 -0.003468 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8643298 8.8395677 4.4263079 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.3394252394 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=2163338. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -192.435545941 A.U. after 13 cycles Convg = 0.4316D-08 -V/T = 2.0085 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 0.003044475 -0.001677743 -0.000083223 2 1 0.000496882 -0.000588423 0.000078247 3 6 -0.004038133 -0.000737385 0.000822924 4 1 -0.000209929 0.000750123 -0.000218497 5 6 0.002368954 0.001179420 -0.002039001 6 1 0.000064695 -0.000099810 0.000131591 7 6 -0.004019872 -0.000631572 -0.000791934 8 1 -0.000226203 0.000735555 0.000224940 9 6 0.002442825 0.001172699 0.002036248 10 1 0.000076307 -0.000102863 -0.000161295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038133 RMS 0.001542977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002395070 RMS 0.000793734 Search for a local minimum. Step number 5 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 5 DE= 1.31D-04 DEPred=-6.19D-05 R=-2.11D+00 Trust test=-2.11D+00 RLast= 9.20D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00657 0.01362 0.01615 0.01820 0.01920 Eigenvalues --- 0.02147 0.04430 0.07610 0.15996 0.15997 Eigenvalues --- 0.15999 0.16030 0.20900 0.22002 0.26115 Eigenvalues --- 0.30674 0.32464 0.33674 0.34922 0.34924 Eigenvalues --- 0.35087 0.35441 0.44624 0.48218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.61897841D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24364 0.75636 Iteration 1 RMS(Cart)= 0.01019430 RMS(Int)= 0.00007289 Iteration 2 RMS(Cart)= 0.00008643 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05319 -0.00020 -0.00062 0.00004 -0.00058 2.05260 R2 2.68261 0.00004 -0.00027 0.00240 0.00214 2.68475 R3 2.68263 0.00000 -0.00007 0.00217 0.00211 2.68474 R4 2.05133 0.00035 0.00084 0.00038 0.00122 2.05255 R5 2.69083 -0.00240 -0.00534 -0.00279 -0.00813 2.68270 R6 2.05263 -0.00004 -0.00023 0.00007 -0.00015 2.05248 R7 2.67835 0.00132 0.00418 0.00208 0.00625 2.68460 R8 2.05135 0.00035 0.00083 0.00039 0.00122 2.05257 R9 2.69095 -0.00238 -0.00543 -0.00274 -0.00817 2.68277 R10 2.05267 -0.00006 -0.00022 0.00002 -0.00021 2.05247 A1 2.19776 0.00005 0.00110 0.00046 0.00154 2.19930 A2 2.19921 -0.00010 -0.00006 -0.00002 -0.00009 2.19912 A3 1.88611 0.00006 -0.00097 -0.00045 -0.00134 1.88477 A4 2.20417 -0.00038 -0.00532 -0.00060 -0.00593 2.19824 A5 1.88386 -0.00004 0.00120 -0.00027 0.00098 1.88485 A6 2.19507 0.00044 0.00418 0.00086 0.00503 2.20010 A7 2.19633 0.00012 0.00516 -0.00090 0.00425 2.20058 A8 1.88524 0.00004 -0.00050 0.00041 -0.00006 1.88518 A9 2.20157 -0.00015 -0.00462 0.00049 -0.00414 2.19743 A10 2.20398 -0.00036 -0.00539 -0.00049 -0.00588 2.19810 A11 1.88392 -0.00006 0.00121 -0.00036 0.00090 1.88483 A12 2.19520 0.00043 0.00424 0.00083 0.00506 2.20026 A13 1.88505 0.00008 -0.00054 0.00061 0.00011 1.88516 A14 2.20199 -0.00019 -0.00482 0.00040 -0.00443 2.19756 A15 2.19610 0.00011 0.00539 -0.00102 0.00437 2.20047 D1 0.00338 0.00012 -0.00338 0.00008 -0.00330 0.00008 D2 -3.12512 -0.00074 -0.01658 0.00052 -0.01606 -3.14118 D3 -3.12322 -0.00098 -0.01854 0.00068 -0.01785 -3.14107 D4 0.03147 -0.00184 -0.03174 0.00112 -0.03061 0.00085 D5 -0.00328 -0.00013 0.00326 -0.00002 0.00324 -0.00004 D6 3.12495 0.00075 0.01681 -0.00069 0.01613 3.14108 D7 3.12330 0.00098 0.01843 -0.00061 0.01780 3.14110 D8 -0.03165 0.00186 0.03199 -0.00128 0.03070 -0.00096 D9 3.13221 0.00073 0.00950 -0.00035 0.00916 3.14137 D10 -0.01924 0.00113 0.01936 -0.00054 0.01882 -0.00043 D11 0.00362 -0.00012 -0.00363 0.00010 -0.00352 0.00011 D12 3.13536 0.00028 0.00622 -0.00009 0.00614 3.14150 D13 -0.00030 0.00002 0.00040 -0.00026 0.00014 -0.00017 D14 -3.13169 -0.00040 -0.00987 0.00021 -0.00969 -3.14139 D15 3.13139 0.00042 0.01027 -0.00046 0.00983 3.14123 D16 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D17 0.01973 -0.00116 -0.02000 0.00096 -0.01904 0.00069 D18 -3.13202 -0.00074 -0.00975 0.00051 -0.00925 -3.14127 D19 -3.13514 -0.00029 -0.00650 0.00028 -0.00623 -3.14137 D20 -0.00370 0.00013 0.00375 -0.00017 0.00356 -0.00014 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.029191 0.001800 NO RMS Displacement 0.010202 0.001200 NO Predicted change in Energy=-1.500570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163465 -0.642952 0.002041 2 1 0 0.468115 0.240743 0.002952 3 6 0 -0.648343 -1.321904 -1.147882 4 1 0 -0.451985 -1.047749 -2.180370 5 6 0 -1.434082 -2.420150 -0.709931 6 1 0 -1.945485 -3.135409 -1.347533 7 6 0 -0.649345 -1.323304 1.150709 8 1 0 -0.453824 -1.050266 2.183661 9 6 0 -1.434830 -2.420957 0.710696 10 1 0 -1.946851 -3.136871 1.347056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086191 0.000000 3 C 1.420707 2.238921 0.000000 4 H 2.238308 2.696978 1.086162 0.000000 5 C 2.297783 3.347672 1.419624 2.238345 0.000000 6 H 3.348028 4.364365 2.238579 2.698607 1.086124 7 C 1.420703 2.238818 2.298592 3.348278 2.298014 8 H 2.238231 2.696696 3.348254 4.364032 3.348188 9 C 2.297796 3.347649 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 4.363738 1.086171 0.000000 9 C 2.237749 1.419663 2.238480 0.000000 10 H 2.694591 2.238549 2.698696 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 0.095585 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8606151 8.8560453 4.4291651 Standard basis: 3-21G (6D, 7F) There are 55 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. 55 basis functions, 90 primitive gaussians, 55 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.3873634319 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=2163338. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -192.435700241 A.U. after 13 cycles Convg = 0.7551D-08 -V/T = 2.0084 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 -0.000196778 -0.000446760 0.000002968 2 1 -0.000016024 -0.000058336 -0.000005708 3 6 0.000245832 0.000467137 0.000363498 4 1 -0.000060681 -0.000058935 0.000007927 5 6 -0.000104571 -0.000178630 0.000437165 6 1 0.000042854 0.000059367 -0.000101312 7 6 0.000224895 0.000475914 -0.000352161 8 1 -0.000072756 -0.000070193 -0.000004481 9 6 -0.000109336 -0.000243298 -0.000456650 10 1 0.000046563 0.000053735 0.000108754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475914 RMS 0.000232199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000449277 RMS 0.000125428 Search for a local minimum. Step number 6 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 5 6 DE= -1.54D-04 DEPred=-1.50D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.2426D-01 2.0386D-01 Trust test= 1.03D+00 RLast= 6.80D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00657 0.01367 0.01623 0.01827 0.01917 Eigenvalues --- 0.02153 0.05750 0.11121 0.15832 0.16000 Eigenvalues --- 0.16000 0.16003 0.21982 0.22364 0.28396 Eigenvalues --- 0.30679 0.32464 0.34318 0.34920 0.34925 Eigenvalues --- 0.35087 0.35780 0.45286 0.48227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.48616625D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63133 0.08857 0.28009 Iteration 1 RMS(Cart)= 0.00059669 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05260 -0.00006 -0.00001 -0.00008 -0.00009 2.05251 R2 2.68475 -0.00045 -0.00089 -0.00033 -0.00121 2.68353 R3 2.68474 -0.00043 -0.00080 -0.00039 -0.00119 2.68355 R4 2.05255 -0.00003 -0.00014 0.00001 -0.00013 2.05242 R5 2.68270 0.00014 0.00102 -0.00013 0.00089 2.68359 R6 2.05248 0.00000 -0.00003 0.00004 0.00001 2.05249 R7 2.68460 -0.00036 -0.00075 -0.00041 -0.00117 2.68343 R8 2.05257 -0.00003 -0.00014 0.00001 -0.00013 2.05244 R9 2.68277 0.00016 0.00100 -0.00009 0.00091 2.68369 R10 2.05247 0.00001 -0.00001 0.00003 0.00002 2.05249 A1 2.19930 -0.00003 -0.00016 -0.00014 -0.00030 2.19899 A2 2.19912 0.00000 0.00001 -0.00007 -0.00007 2.19905 A3 1.88477 0.00003 0.00014 0.00021 0.00037 1.88514 A4 2.19824 0.00005 0.00021 0.00074 0.00095 2.19919 A5 1.88485 0.00006 0.00008 -0.00014 -0.00004 1.88480 A6 2.20010 -0.00012 -0.00031 -0.00060 -0.00091 2.19919 A7 2.20058 -0.00009 0.00034 -0.00137 -0.00103 2.19955 A8 1.88518 -0.00007 -0.00016 0.00003 -0.00013 1.88505 A9 2.19743 0.00016 -0.00019 0.00134 0.00116 2.19859 A10 2.19810 0.00006 0.00017 0.00080 0.00097 2.19907 A11 1.88483 0.00007 0.00011 -0.00016 -0.00003 1.88479 A12 2.20026 -0.00012 -0.00030 -0.00064 -0.00094 2.19932 A13 1.88516 -0.00009 -0.00024 0.00006 -0.00017 1.88499 A14 2.19756 0.00018 -0.00015 0.00142 0.00127 2.19883 A15 2.20047 -0.00009 0.00039 -0.00148 -0.00110 2.19937 D1 0.00008 0.00000 -0.00004 -0.00007 -0.00010 -0.00002 D2 -3.14118 -0.00002 -0.00022 -0.00014 -0.00036 -3.14155 D3 -3.14107 -0.00003 -0.00029 -0.00029 -0.00057 3.14155 D4 0.00085 -0.00005 -0.00047 -0.00036 -0.00083 0.00003 D5 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 D6 3.14108 0.00002 0.00028 0.00028 0.00056 -3.14155 D7 3.14110 0.00003 0.00026 0.00024 0.00049 -3.14159 D8 -0.00096 0.00006 0.00053 0.00050 0.00102 0.00007 D9 3.14137 0.00002 0.00014 0.00004 0.00019 3.14155 D10 -0.00043 0.00002 0.00023 0.00008 0.00031 -0.00011 D11 0.00011 0.00000 -0.00005 -0.00003 -0.00007 0.00003 D12 3.14150 0.00000 0.00004 0.00001 0.00005 3.14155 D13 -0.00017 0.00001 0.00010 0.00022 0.00032 0.00015 D14 -3.14139 -0.00001 -0.00008 -0.00004 -0.00013 -3.14152 D15 3.14123 0.00002 0.00018 0.00026 0.00045 -3.14151 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00069 -0.00004 -0.00039 -0.00044 -0.00083 -0.00014 D18 -3.14127 -0.00002 -0.00020 -0.00018 -0.00038 3.14154 D19 -3.14137 -0.00001 -0.00011 -0.00018 -0.00030 3.14152 D20 -0.00014 0.00000 0.00008 0.00008 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.614127D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4207 -DE/DX = -0.0004 ! ! R3 R(1,7) 1.4207 -DE/DX = -0.0004 ! ! R4 R(3,4) 1.0862 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4196 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0861 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4206 -DE/DX = -0.0004 ! ! R8 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4197 -DE/DX = 0.0002 ! ! R10 R(9,10) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0105 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.0003 -DE/DX = 0.0 ! ! A3 A(3,1,7) 107.9892 -DE/DX = 0.0 ! ! A4 A(1,3,4) 125.95 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 107.9937 -DE/DX = 0.0001 ! ! A6 A(4,3,5) 126.0563 -DE/DX = -0.0001 ! ! A7 A(3,5,6) 126.0837 -DE/DX = -0.0001 ! ! A8 A(3,5,9) 108.0128 -DE/DX = -0.0001 ! ! A9 A(6,5,9) 125.9035 -DE/DX = 0.0002 ! ! A10 A(1,7,8) 125.9418 -DE/DX = 0.0001 ! ! A11 A(1,7,9) 107.9926 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 126.0657 -DE/DX = -0.0001 ! ! A13 A(5,9,7) 108.0117 -DE/DX = -0.0001 ! ! A14 A(5,9,10) 125.9109 -DE/DX = 0.0002 ! ! A15 A(7,9,10) 126.0774 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.0045 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9766 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0301 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0489 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.0025 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -180.0293 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -180.0281 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) -0.0548 -DE/DX = 0.0001 ! ! D9 D(1,3,5,6) 179.9872 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -0.0244 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0061 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 179.9945 -DE/DX = 0.0 ! ! D13 D(3,5,9,7) -0.0095 -DE/DX = 0.0 ! ! D14 D(3,5,9,10) -179.9883 -DE/DX = 0.0 ! ! D15 D(6,5,9,7) -180.0211 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 0.0002 -DE/DX = 0.0 ! ! D17 D(1,7,9,5) 0.0398 -DE/DX = 0.0 ! ! D18 D(1,7,9,10) 180.0185 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) 180.013 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) -0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163465 -0.642952 0.002041 2 1 0 0.468115 0.240743 0.002952 3 6 0 -0.648343 -1.321904 -1.147882 4 1 0 -0.451985 -1.047749 -2.180370 5 6 0 -1.434082 -2.420150 -0.709931 6 1 0 -1.945485 -3.135409 -1.347533 7 6 0 -0.649345 -1.323304 1.150709 8 1 0 -0.453824 -1.050266 2.183661 9 6 0 -1.434830 -2.420957 0.710696 10 1 0 -1.946851 -3.136871 1.347056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086191 0.000000 3 C 1.420707 2.238921 0.000000 4 H 2.238308 2.696978 1.086162 0.000000 5 C 2.297783 3.347672 1.419624 2.238345 0.000000 6 H 3.348028 4.364365 2.238579 2.698607 1.086124 7 C 1.420703 2.238818 2.298592 3.348278 2.298014 8 H 2.238231 2.696696 3.348254 4.364032 3.348188 9 C 2.297796 3.347649 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 4.363738 1.086171 0.000000 9 C 2.237749 1.419663 2.238480 0.000000 10 H 2.694591 2.238549 2.698696 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 0.095585 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8606151 8.8560453 4.4291651 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.86797 -9.86794 -9.86684 -9.86680 -9.86561 Alpha occ. eigenvalues -- -0.60366 -0.44788 -0.44769 -0.29917 -0.29911 Alpha occ. eigenvalues -- -0.28496 -0.15172 -0.15134 -0.13050 -0.13038 Alpha occ. eigenvalues -- -0.11108 0.04255 0.04282 Alpha virt. eigenvalues -- 0.32274 0.32285 0.32702 0.39040 0.39044 Alpha virt. eigenvalues -- 0.39068 0.39069 0.49353 0.49403 0.64730 Alpha virt. eigenvalues -- 0.64745 0.69682 0.94800 0.96102 0.96129 Alpha virt. eigenvalues -- 0.96629 0.99063 0.99084 1.03202 1.03212 Alpha virt. eigenvalues -- 1.07777 1.07780 1.21700 1.21715 1.25136 Alpha virt. eigenvalues -- 1.26418 1.26513 1.26522 1.52243 1.52339 Alpha virt. eigenvalues -- 1.55217 1.60925 1.60946 1.93491 1.93566 Alpha virt. eigenvalues -- 2.27686 2.27695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198736 0.375940 0.503515 -0.043858 -0.128586 0.004814 2 H 0.375940 0.660208 -0.043804 -0.002132 0.004810 -0.000081 3 C 0.503515 -0.043804 5.198062 0.375987 0.503498 -0.043803 4 H -0.043858 -0.002132 0.375987 0.660204 -0.043842 -0.002145 5 C -0.128586 0.004810 0.503498 -0.043842 5.198378 0.375994 6 H 0.004814 -0.000081 -0.043803 -0.002145 0.375994 0.660223 7 C 0.503493 -0.043815 -0.128305 0.004805 -0.128449 0.004813 8 H -0.043870 -0.002132 0.004805 -0.000081 0.004814 -0.000081 9 C -0.128579 0.004810 -0.128458 0.004815 0.503523 -0.043912 10 H 0.004815 -0.000081 0.004813 -0.000081 -0.043903 -0.002140 7 8 9 10 1 C 0.503493 -0.043870 -0.128579 0.004815 2 H -0.043815 -0.002132 0.004810 -0.000081 3 C -0.128305 0.004805 -0.128458 0.004813 4 H 0.004805 -0.000081 0.004815 -0.000081 5 C -0.128449 0.004814 0.503523 -0.043903 6 H 0.004813 -0.000081 -0.043912 -0.002140 7 C 5.198036 0.375984 0.503530 -0.043804 8 H 0.375984 0.660199 -0.043825 -0.002145 9 C 0.503530 -0.043825 5.198416 0.376001 10 H -0.043804 -0.002145 0.376001 0.660203 Mulliken atomic charges: 1 1 C -0.246421 2 H 0.046276 3 C -0.246310 4 H 0.046329 5 C -0.246238 6 H 0.046318 7 C -0.246288 8 H 0.046333 9 C -0.246321 10 H 0.046322 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200144 3 C -0.199981 5 C -0.199920 7 C -0.199955 9 C -0.199999 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 331.5674 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0012 Z= 0.0001 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9613 YY= -35.9569 ZZ= -37.3089 XY= -0.0006 XZ= -0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4477 YY= 0.4521 ZZ= -0.8998 XY= -0.0006 XZ= -0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.0156 ZZZ= 0.0002 XYY= -0.0023 XXY= -0.0102 XXZ= 0.0022 XZZ= -0.0004 YZZ= 0.0026 YYZ= -0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.7326 YYYY= -222.6444 ZZZZ= -40.5885 XXXY= -0.0016 XXXZ= 0.0000 YYYX= -0.0034 YYYZ= 0.0020 ZZZX= -0.0001 ZZZY= 0.0005 XXYY= -74.2314 XXZZ= -48.1593 YYZZ= -48.1540 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= 0.0001 N-N= 1.483873634319D+02 E-N=-7.508965395861D+02 KE= 1.908277046223D+02 1|1|UNPC-CHWS-LAP29|FOpt|RB3LYP|3-21G|C5H5(1-)|MC608|10-Mar-2011|0||# opt b3lyp/3-21g geom=connectivity||Cyclopentadiene Opt||-1,1|C,-0.1634 646987,-0.6429516564,0.0020406707|H,0.4681146725,0.2407434326,0.002951 6132|C,-0.6483434131,-1.321904419,-1.147882304|H,-0.4519854926,-1.0477 4926,-2.1803698466|C,-1.4340824549,-2.4201502529,-0.7099307641|H,-1.94 5485202,-3.1354091535,-1.3475334166|C,-0.6493448295,-1.3233038311,1.15 07092398|H,-0.4538239479,-1.0502660304,2.1836606267|C,-1.434830307,-2. 4209574003,0.7106963211|H,-1.946851287,-3.136871279,1.3470564897||Vers ion=IA32W-G09RevB.01|State=1-A|HF=-192.4357002|RMSD=7.551e-009|RMSF=2. 322e-004|Dipole=-0.0002348,-0.000428,0.0000087|Quadrupole=-0.3291452,- 0.0036651,0.3328103,0.475521,0.0000517,0.000179|PG=C01 [X(C5H5)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 16:46:06 2011.