Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672924/Gau-28797.inp" -scrdir="/scratch/webmo-13362/672924/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28798. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------ C10H10Fe UW-Bootcamp ferrocene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 C 12 B12 11 A11 1 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 15 D16 0 H 11 B19 12 A18 13 D17 0 Fe 1 B20 2 A19 3 D18 0 Variables: B1 1.42394 B2 1.42394 B3 1.42394 B4 1.42394 B5 1.07895 B6 1.07895 B7 1.07895 B8 1.07895 B9 1.07895 B10 3.3797 B11 1.42394 B12 1.42394 B13 1.42394 B14 1.42394 B15 1.07895 B16 1.07895 B17 1.07895 B18 1.07895 B19 1.07895 B20 2.07913 A1 107.99997 A2 107.99997 A3 108.00001 A4 125.9944 A5 125.99435 A6 125.99442 A7 125.99446 A8 125.99435 A9 90. A10 90. A11 107.99997 A12 107.99997 A13 108.00001 A14 125.9944 A15 125.99435 A16 125.99442 A17 125.99446 A18 125.99435 A19 69.9746 D1 0. D2 0. D3 178.84087 D4 178.84088 D5 178.84087 D6 178.84087 D7 -178.84088 D8 -90. D9 0. D10 90. D11 0. D12 0. D13 -178.84087 D14 -178.84088 D15 -178.84087 D16 -178.84087 D17 178.84088 D18 -59.89055 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.423944 3 6 0 1.354251 0.000000 1.863966 4 6 0 2.191223 0.000000 0.711970 5 6 0 1.354250 0.000000 -0.440023 6 1 0 1.687617 0.017659 -1.466024 7 1 0 3.270024 0.017659 0.711971 8 1 0 1.687620 0.017659 2.889966 9 1 0 -0.872768 0.017659 2.058047 10 1 0 -0.872769 0.017659 -0.634102 11 6 0 0.000000 3.379702 0.000000 12 6 0 0.000000 3.379702 1.423944 13 6 0 1.354251 3.379702 1.863966 14 6 0 2.191223 3.379702 0.711970 15 6 0 1.354250 3.379702 -0.440023 16 1 0 1.687617 3.362043 -1.466024 17 1 0 3.270024 3.362043 0.711971 18 1 0 1.687620 3.362043 2.889966 19 1 0 -0.872768 3.362043 2.058047 20 1 0 -0.872769 3.362043 -0.634102 21 26 0 0.979945 1.689851 0.711971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423944 0.000000 3 C 2.303989 1.423944 0.000000 4 C 2.303988 2.303989 1.423944 0.000000 5 C 1.423943 2.303988 2.303988 1.423943 0.000000 6 H 2.235529 3.346681 3.346681 2.235529 1.078946 7 H 3.346681 3.346681 2.235529 1.078946 2.235529 8 H 3.346681 2.235530 1.078945 2.235530 3.346681 9 H 2.235530 1.078945 2.235530 3.346681 3.346681 10 H 1.078946 2.235529 3.346681 3.346681 2.235529 11 C 3.379702 3.667424 4.090324 4.090323 3.667424 12 C 3.667424 3.379702 3.667424 4.090324 4.090324 13 C 4.090324 3.667424 3.379702 3.667424 4.090324 14 C 4.090323 4.090324 3.667424 3.379702 3.667424 15 C 3.667424 4.090324 4.090324 3.667424 3.379702 16 H 4.037401 4.743764 4.743764 4.037401 3.530884 17 H 4.743764 4.743764 4.037402 3.530884 4.037402 18 H 4.743764 4.037402 3.530884 4.037402 4.743763 19 H 4.037402 3.530884 4.037402 4.743764 4.743763 20 H 3.530884 4.037402 4.743764 4.743764 4.037402 21 Fe 2.079132 2.079133 2.079133 2.079132 2.079132 6 7 8 9 10 6 H 0.000000 7 H 2.692150 0.000000 8 H 4.355989 2.692149 0.000000 9 H 4.355989 4.355990 2.692150 0.000000 10 H 2.692150 4.355990 4.355990 2.692149 0.000000 11 C 4.037401 4.743764 4.743764 4.037402 3.530884 12 C 4.743764 4.743764 4.037402 3.530884 4.037402 13 C 4.743764 4.037402 3.530884 4.037402 4.743764 14 C 4.037401 3.530884 4.037402 4.743764 4.743764 15 C 3.530884 4.037402 4.743763 4.743763 4.037402 16 H 3.344384 4.293318 5.491771 5.491771 4.293318 17 H 4.293318 3.344384 4.293317 5.491771 5.491771 18 H 5.491771 4.293317 3.344384 4.293318 5.491771 19 H 5.491771 5.491771 4.293318 3.344384 4.293317 20 H 4.293318 5.491771 5.491771 4.293317 3.344384 21 Fe 2.835611 2.835611 2.835611 2.835611 2.835611 11 12 13 14 15 11 C 0.000000 12 C 1.423944 0.000000 13 C 2.303989 1.423944 0.000000 14 C 2.303988 2.303989 1.423944 0.000000 15 C 1.423943 2.303988 2.303988 1.423943 0.000000 16 H 2.235529 3.346681 3.346681 2.235529 1.078946 17 H 3.346681 3.346681 2.235529 1.078946 2.235529 18 H 3.346681 2.235530 1.078945 2.235530 3.346681 19 H 2.235530 1.078945 2.235530 3.346681 3.346681 20 H 1.078946 2.235529 3.346681 3.346681 2.235529 21 Fe 2.079132 2.079133 2.079133 2.079132 2.079132 16 17 18 19 20 16 H 0.000000 17 H 2.692150 0.000000 18 H 4.355989 2.692149 0.000000 19 H 4.355989 4.355990 2.692150 0.000000 20 H 2.692150 4.355990 4.355990 2.692149 0.000000 21 Fe 2.835611 2.835611 2.835611 2.835611 2.835611 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151994 0.374306 1.689851 2 6 0 0.711972 -0.979945 1.689851 3 6 0 -0.711972 -0.979945 1.689851 4 6 0 -1.151994 0.374306 1.689851 5 6 0 0.000000 1.211278 1.689851 6 1 0 -0.000000 2.290079 1.672192 7 1 0 -2.177995 0.707673 1.672192 8 1 0 -1.346075 -1.852713 1.672192 9 1 0 1.346075 -1.852713 1.672192 10 1 0 2.177995 0.707673 1.672192 11 6 0 1.151994 0.374306 -1.689851 12 6 0 0.711972 -0.979945 -1.689851 13 6 0 -0.711972 -0.979945 -1.689851 14 6 0 -1.151994 0.374306 -1.689851 15 6 0 0.000000 1.211278 -1.689851 16 1 0 0.000000 2.290079 -1.672192 17 1 0 -2.177995 0.707673 -1.672192 18 1 0 -1.346075 -1.852713 -1.672192 19 1 0 1.346075 -1.852713 -1.672192 20 1 0 2.177995 0.707673 -1.672192 21 26 0 -0.000000 -0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2076817 1.0413490 1.0413490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 909.8242766846 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.83D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') Virtual (E1") (E1") (E2") (E2") (E2') (E2') (A1') (A2") (E1') (E1') (A1') (E2') (E2') (E1") (E1") (A2") (E2") (E2") (A1') (E1') (E1') (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E2') (E2') (A1') (A2") (E1') (E1') (E1') (E1') (E1") (E1") (A1') (E1") (E1") (A2') (E2") (E2") (A1') (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2") (E1") (E1") (E2") (E2") (A2') (A1") (E1') (E1') (E2') (E2') (A2") (A1') (A2") (A1') (E2') (E2') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") (A2") (E1') (E1') (E1") (E1") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") (E2") (E2") (E2") (E2") (A1') (A2') (A2") (E2') (E2') (E1") (E1") (A1") (E1') (E1') (A2") (E1') (E1') (E1") (E1") (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A1') (E1') (E1') (E2") (E2") (E2') (E2') (E1") (E1") (E2') (E2') (A2") (A1') (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (A2') (E1') (E1') (E1") (E1") (E2') (E2') (A1") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2") (E1") (E1") (E1') (E1') (A2') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2") (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E1") (E1") (E2") (E2") (E2") (E2") (A1") (A2") (E1") (E1") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (A2') (E2') (E2') (A1") (A2") (E1") (E1") (A1') (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (E2') (E2') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state of the initial guess is 1-A1'. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1650.91227238 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 395 NBasis= 395 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 395 NOA= 48 NOB= 48 NVA= 347 NVB= 347 **** Warning!!: The largest alpha MO coefficient is 0.11733843D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 21 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.55D-13 3.33D-08 XBig12= 7.26D+01 4.87D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.55D-13 3.33D-08 XBig12= 1.45D+00 8.75D-01. 3 vectors produced by pass 2 Test12= 5.55D-13 3.33D-08 XBig12= 2.85D-02 4.44D-02. 3 vectors produced by pass 3 Test12= 5.55D-13 3.33D-08 XBig12= 3.56D-04 9.37D-03. 3 vectors produced by pass 4 Test12= 5.55D-13 3.33D-08 XBig12= 1.40D-05 1.49D-03. 3 vectors produced by pass 5 Test12= 5.55D-13 3.33D-08 XBig12= 4.51D-08 7.35D-05. 3 vectors produced by pass 6 Test12= 5.55D-13 3.33D-08 XBig12= 9.17D-11 2.99D-06. 2 vectors produced by pass 7 Test12= 5.55D-13 3.33D-08 XBig12= 1.92D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 4.78D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 110.9911 Anisotropy = 86.0810 XX= 60.5894 YX= -17.5589 ZX= -15.7566 XY= -17.5457 YY= 108.9929 ZY= -5.0837 XZ= -29.5053 YZ= -9.5901 ZZ= 163.3910 Eigenvalues: 49.9071 114.6878 168.3784 2 C Isotropic = 111.0355 Anisotropy = 85.9722 XX= 94.1681 YX= 28.4953 ZX= -9.6736 XY= 28.5453 YY= 75.5787 ZY= 13.4174 XZ= -18.2677 YZ= 25.1116 ZZ= 163.3598 Eigenvalues: 49.8862 114.8701 168.3504 3 C Isotropic = 111.0355 Anisotropy = 85.9722 XX= 94.1681 YX= -28.4953 ZX= 9.6736 XY= -28.5453 YY= 75.5787 ZY= 13.4174 XZ= 18.2677 YZ= 25.1116 ZZ= 163.3598 Eigenvalues: 49.8862 114.8701 168.3504 4 C Isotropic = 110.9911 Anisotropy = 86.0810 XX= 60.5894 YX= 17.5589 ZX= 15.7566 XY= 17.5457 YY= 108.9929 ZY= -5.0837 XZ= 29.5053 YZ= -9.5901 ZZ= 163.3910 Eigenvalues: 49.9071 114.6878 168.3784 5 C Isotropic = 110.9133 Anisotropy = 86.1292 XX= 114.4757 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 54.9236 ZY= -16.5404 XZ= 0.0000 YZ= -31.0476 ZZ= 163.3406 Eigenvalues: 49.9314 114.4757 168.3327 6 H Isotropic = 28.1694 Anisotropy = 5.5751 XX= 27.3168 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.8289 ZY= -0.2825 XZ= 0.0000 YZ= 1.5050 ZZ= 25.3626 Eigenvalues: 25.3053 27.3168 31.8861 7 H Isotropic = 28.1902 Anisotropy = 5.5430 XX= 31.3996 YX= -1.3259 ZX= 0.2709 XY= -1.3122 YY= 27.7887 ZY= -0.0901 XZ= -1.4125 YZ= 0.4602 ZZ= 25.3822 Eigenvalues: 25.3268 27.3582 31.8855 8 H Isotropic = 28.1848 Anisotropy = 5.5323 XX= 28.9045 YX= 2.1114 ZX= 0.1621 XY= 2.1270 YY= 30.2740 ZY= 0.2246 XZ= -0.8730 YZ= -1.2089 ZZ= 25.3759 Eigenvalues: 25.3192 27.3622 31.8730 9 H Isotropic = 28.1848 Anisotropy = 5.5323 XX= 28.9045 YX= -2.1114 ZX= -0.1621 XY= -2.1270 YY= 30.2740 ZY= 0.2246 XZ= 0.8730 YZ= -1.2089 ZZ= 25.3759 Eigenvalues: 25.3192 27.3622 31.8730 10 H Isotropic = 28.1902 Anisotropy = 5.5430 XX= 31.3996 YX= 1.3259 ZX= -0.2709 XY= 1.3122 YY= 27.7887 ZY= -0.0901 XZ= 1.4125 YZ= 0.4602 ZZ= 25.3822 Eigenvalues: 25.3268 27.3582 31.8855 11 C Isotropic = 110.9911 Anisotropy = 86.0810 XX= 60.5894 YX= -17.5589 ZX= 15.7566 XY= -17.5457 YY= 108.9929 ZY= 5.0837 XZ= 29.5053 YZ= 9.5901 ZZ= 163.3910 Eigenvalues: 49.9071 114.6878 168.3784 12 C Isotropic = 111.0355 Anisotropy = 85.9722 XX= 94.1681 YX= 28.4953 ZX= 9.6736 XY= 28.5453 YY= 75.5787 ZY= -13.4174 XZ= 18.2677 YZ= -25.1116 ZZ= 163.3598 Eigenvalues: 49.8862 114.8701 168.3504 13 C Isotropic = 111.0355 Anisotropy = 85.9722 XX= 94.1681 YX= -28.4953 ZX= -9.6736 XY= -28.5453 YY= 75.5787 ZY= -13.4174 XZ= -18.2677 YZ= -25.1116 ZZ= 163.3598 Eigenvalues: 49.8862 114.8701 168.3504 14 C Isotropic = 110.9911 Anisotropy = 86.0810 XX= 60.5894 YX= 17.5589 ZX= -15.7566 XY= 17.5457 YY= 108.9929 ZY= 5.0837 XZ= -29.5053 YZ= 9.5901 ZZ= 163.3910 Eigenvalues: 49.9071 114.6878 168.3784 15 C Isotropic = 110.9133 Anisotropy = 86.1292 XX= 114.4757 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 54.9236 ZY= 16.5404 XZ= -0.0000 YZ= 31.0476 ZZ= 163.3406 Eigenvalues: 49.9314 114.4757 168.3327 16 H Isotropic = 28.1694 Anisotropy = 5.5751 XX= 27.3168 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.8289 ZY= 0.2825 XZ= -0.0000 YZ= -1.5050 ZZ= 25.3626 Eigenvalues: 25.3053 27.3168 31.8861 17 H Isotropic = 28.1902 Anisotropy = 5.5430 XX= 31.3996 YX= -1.3259 ZX= -0.2709 XY= -1.3122 YY= 27.7887 ZY= 0.0901 XZ= 1.4125 YZ= -0.4602 ZZ= 25.3822 Eigenvalues: 25.3268 27.3582 31.8855 18 H Isotropic = 28.1848 Anisotropy = 5.5323 XX= 28.9045 YX= 2.1114 ZX= -0.1621 XY= 2.1270 YY= 30.2740 ZY= -0.2246 XZ= 0.8730 YZ= 1.2089 ZZ= 25.3759 Eigenvalues: 25.3192 27.3622 31.8730 19 H Isotropic = 28.1848 Anisotropy = 5.5323 XX= 28.9045 YX= -2.1114 ZX= 0.1621 XY= -2.1270 YY= 30.2740 ZY= -0.2246 XZ= -0.8730 YZ= 1.2089 ZZ= 25.3759 Eigenvalues: 25.3192 27.3622 31.8730 20 H Isotropic = 28.1902 Anisotropy = 5.5430 XX= 31.3996 YX= 1.3259 ZX= 0.2709 XY= 1.3122 YY= 27.7887 ZY= 0.0901 XZ= -1.4125 YZ= -0.4602 ZZ= 25.3822 Eigenvalues: 25.3268 27.3582 31.8855 21 Fe Isotropic = -5303.5758 Anisotropy = 9637.6055 XX= -8516.1050 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -8516.1168 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 1121.4946 Eigenvalues: -8516.1168 -8516.1050 1121.4946 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (E1') (E1') (E1") (E1") (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (E2') (E2') (A2") (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2") (E1') (E1') (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2") (E2") (E1") (E1") (A1") (A2") (E1") (E1") (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -256.01246 -29.95679 -25.84431 -25.82469 -25.82469 Alpha occ. eigenvalues -- -10.17685 -10.17685 -10.17657 -10.17657 -10.17657 Alpha occ. eigenvalues -- -10.17657 -10.17602 -10.17602 -10.17601 -10.17601 Alpha occ. eigenvalues -- -3.39510 -2.19935 -2.15468 -2.15468 -0.89230 Alpha occ. eigenvalues -- -0.87751 -0.71324 -0.71324 -0.71245 -0.71245 Alpha occ. eigenvalues -- -0.54863 -0.54863 -0.54126 -0.54126 -0.53839 Alpha occ. eigenvalues -- -0.52643 -0.41350 -0.41049 -0.41049 -0.40287 Alpha occ. eigenvalues -- -0.40287 -0.38341 -0.38341 -0.37921 -0.37921 Alpha occ. eigenvalues -- -0.36420 -0.27063 -0.27063 -0.25153 -0.25153 Alpha occ. eigenvalues -- -0.23154 -0.20077 -0.20077 Alpha virt. eigenvalues -- -0.01367 -0.01367 -0.01113 0.01765 0.01765 Alpha virt. eigenvalues -- 0.02150 0.03351 0.03351 0.04266 0.04723 Alpha virt. eigenvalues -- 0.04723 0.04887 0.04887 0.05182 0.05182 Alpha virt. eigenvalues -- 0.07182 0.07408 0.08054 0.08054 0.08446 Alpha virt. eigenvalues -- 0.08446 0.09198 0.09198 0.12591 0.12591 Alpha virt. eigenvalues -- 0.13108 0.13108 0.13176 0.13740 0.13740 Alpha virt. eigenvalues -- 0.16473 0.16619 0.16619 0.16944 0.16944 Alpha virt. eigenvalues -- 0.17251 0.17251 0.17790 0.17790 0.18456 Alpha virt. eigenvalues -- 0.18456 0.19440 0.20637 0.20661 0.21718 Alpha virt. eigenvalues -- 0.21718 0.21798 0.21798 0.22206 0.22206 Alpha virt. eigenvalues -- 0.23986 0.24181 0.24181 0.24384 0.25737 Alpha virt. eigenvalues -- 0.25737 0.26753 0.26753 0.27960 0.27960 Alpha virt. eigenvalues -- 0.29276 0.29981 0.29981 0.33904 0.33904 Alpha virt. eigenvalues -- 0.34125 0.35511 0.35511 0.38938 0.38938 Alpha virt. eigenvalues -- 0.41486 0.41486 0.43021 0.44038 0.45574 Alpha virt. eigenvalues -- 0.45574 0.45675 0.45720 0.46882 0.50273 Alpha virt. eigenvalues -- 0.53865 0.53865 0.54857 0.54857 0.58519 Alpha virt. eigenvalues -- 0.58519 0.59583 0.59583 0.60677 0.62043 Alpha virt. eigenvalues -- 0.62043 0.62182 0.62182 0.62812 0.62812 Alpha virt. eigenvalues -- 0.62957 0.64067 0.64067 0.65941 0.65941 Alpha virt. eigenvalues -- 0.67773 0.67773 0.68773 0.68773 0.69748 Alpha virt. eigenvalues -- 0.69992 0.69992 0.70684 0.70684 0.71194 Alpha virt. eigenvalues -- 0.72545 0.72545 0.73417 0.74497 0.74497 Alpha virt. eigenvalues -- 0.76718 0.76718 0.76724 0.82212 0.85662 Alpha virt. eigenvalues -- 0.85662 0.86140 0.86140 0.89221 0.89221 Alpha virt. eigenvalues -- 0.94836 0.94836 0.95860 0.96521 0.98961 Alpha virt. eigenvalues -- 1.00630 1.00630 1.07702 1.07702 1.09169 Alpha virt. eigenvalues -- 1.09169 1.09383 1.09383 1.18680 1.18680 Alpha virt. eigenvalues -- 1.21199 1.21199 1.23987 1.24703 1.27438 Alpha virt. eigenvalues -- 1.27438 1.28650 1.28650 1.28732 1.28732 Alpha virt. eigenvalues -- 1.30310 1.30310 1.31283 1.31283 1.37991 Alpha virt. eigenvalues -- 1.39199 1.39542 1.39542 1.39920 1.40843 Alpha virt. eigenvalues -- 1.40843 1.41814 1.41814 1.41992 1.41992 Alpha virt. eigenvalues -- 1.44257 1.45474 1.45474 1.47339 1.47339 Alpha virt. eigenvalues -- 1.47709 1.51342 1.51342 1.51798 1.56699 Alpha virt. eigenvalues -- 1.56699 1.57848 1.57848 1.59233 1.63551 Alpha virt. eigenvalues -- 1.63551 1.67442 1.76794 1.76794 1.79849 Alpha virt. eigenvalues -- 1.79849 1.84471 1.84471 1.87178 1.87178 Alpha virt. eigenvalues -- 2.00220 2.00220 2.07487 2.07540 2.07540 Alpha virt. eigenvalues -- 2.08412 2.09601 2.09601 2.10926 2.10926 Alpha virt. eigenvalues -- 2.14318 2.14318 2.18709 2.18709 2.18959 Alpha virt. eigenvalues -- 2.18959 2.26400 2.26400 2.30676 2.35897 Alpha virt. eigenvalues -- 2.47916 2.49722 2.50191 2.50191 2.50464 Alpha virt. eigenvalues -- 2.50464 2.52642 2.62155 2.62155 2.67603 Alpha virt. eigenvalues -- 2.67603 2.71363 2.71363 2.74194 2.76568 Alpha virt. eigenvalues -- 2.83053 2.83312 2.83312 2.85977 2.85977 Alpha virt. eigenvalues -- 2.97617 2.97617 2.98003 2.98003 3.01442 Alpha virt. eigenvalues -- 3.01442 3.05770 3.05770 3.07040 3.07040 Alpha virt. eigenvalues -- 3.11146 3.11146 3.15573 3.16460 3.16460 Alpha virt. eigenvalues -- 3.20775 3.20775 3.23880 3.23880 3.26988 Alpha virt. eigenvalues -- 3.26988 3.30636 3.30636 3.35912 3.41140 Alpha virt. eigenvalues -- 3.42004 3.42004 3.47987 3.47987 3.54445 Alpha virt. eigenvalues -- 3.54445 3.55656 3.55656 3.55702 3.56557 Alpha virt. eigenvalues -- 3.56557 3.61928 3.62201 3.62201 3.62203 Alpha virt. eigenvalues -- 3.62203 3.65057 3.65286 3.65319 3.65319 Alpha virt. eigenvalues -- 3.65835 3.65835 3.66890 3.66890 3.68381 Alpha virt. eigenvalues -- 3.70819 3.70819 3.74572 3.74572 3.76052 Alpha virt. eigenvalues -- 3.76052 3.76863 3.76863 3.77107 3.78110 Alpha virt. eigenvalues -- 3.89173 3.89173 3.89807 3.91606 3.91606 Alpha virt. eigenvalues -- 3.92451 3.96614 3.96614 4.01567 4.01567 Alpha virt. eigenvalues -- 4.11704 4.14039 4.14039 4.17534 4.17534 Alpha virt. eigenvalues -- 4.35461 4.55311 4.55311 4.59249 4.59249 Alpha virt. eigenvalues -- 4.77078 4.77078 4.79014 4.79014 5.10527 Alpha virt. eigenvalues -- 5.10736 6.02689 6.02689 6.10397 6.12440 Alpha virt. eigenvalues -- 6.12440 6.31419 6.37079 6.37079 6.37705 Alpha virt. eigenvalues -- 6.37705 6.50494 6.50494 8.52619 8.52619 Alpha virt. eigenvalues -- 9.03396 23.89907 23.90951 23.98980 23.98980 Alpha virt. eigenvalues -- 24.02903 24.02903 24.22428 24.22428 24.23402 Alpha virt. eigenvalues -- 24.23402 26.88775 34.28767 34.28767 34.73822 Alpha virt. eigenvalues -- 147.74728 777.58571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.822381 0.641983 -0.127302 -0.127302 0.641983 -0.066833 2 C 0.641983 5.822381 0.641983 -0.127302 -0.127302 0.010691 3 C -0.127302 0.641983 5.822381 0.641983 -0.127302 0.010691 4 C -0.127302 -0.127302 0.641983 5.822381 0.641983 -0.066833 5 C 0.641983 -0.127302 -0.127302 0.641983 5.822381 0.449590 6 H -0.066833 0.010691 0.010691 -0.066833 0.449590 0.556831 7 H 0.010691 0.010691 -0.066833 0.449590 -0.066833 -0.001154 8 H 0.010691 -0.066833 0.449590 -0.066833 0.010691 -0.000065 9 H -0.066833 0.449590 -0.066833 0.010691 0.010691 -0.000065 10 H 0.449590 -0.066833 0.010691 0.010691 -0.066833 -0.001154 11 C -0.011860 0.024063 -0.190206 -0.190206 0.024063 0.004363 12 C 0.024063 -0.011860 0.024063 -0.190206 -0.190206 -0.000812 13 C -0.190206 0.024063 -0.011860 0.024063 -0.190206 -0.000812 14 C -0.190206 -0.190206 0.024063 -0.011860 0.024063 0.004363 15 C 0.024063 -0.190206 -0.190206 0.024063 -0.011860 -0.013680 16 H 0.004363 -0.000812 -0.000812 0.004363 -0.013680 0.000880 17 H -0.000812 -0.000812 0.004363 -0.013680 0.004363 0.000042 18 H -0.000812 0.004363 -0.013680 0.004363 -0.000812 0.000010 19 H 0.004363 -0.013680 0.004363 -0.000812 -0.000812 0.000010 20 H -0.013680 0.004363 -0.000812 -0.000812 0.004363 0.000042 21 Fe -0.597290 -0.597290 -0.597290 -0.597290 -0.597290 0.023366 7 8 9 10 11 12 1 C 0.010691 0.010691 -0.066833 0.449590 -0.011860 0.024063 2 C 0.010691 -0.066833 0.449590 -0.066833 0.024063 -0.011860 3 C -0.066833 0.449590 -0.066833 0.010691 -0.190206 0.024063 4 C 0.449590 -0.066833 0.010691 0.010691 -0.190206 -0.190206 5 C -0.066833 0.010691 0.010691 -0.066833 0.024063 -0.190206 6 H -0.001154 -0.000065 -0.000065 -0.001154 0.004363 -0.000812 7 H 0.556831 -0.001154 -0.000065 -0.000065 -0.000812 -0.000812 8 H -0.001154 0.556831 -0.001154 -0.000065 -0.000812 0.004363 9 H -0.000065 -0.001154 0.556831 -0.001154 0.004363 -0.013680 10 H -0.000065 -0.000065 -0.001154 0.556831 -0.013680 0.004363 11 C -0.000812 -0.000812 0.004363 -0.013680 5.822381 0.641983 12 C -0.000812 0.004363 -0.013680 0.004363 0.641983 5.822381 13 C 0.004363 -0.013680 0.004363 -0.000812 -0.127302 0.641983 14 C -0.013680 0.004363 -0.000812 -0.000812 -0.127302 -0.127302 15 C 0.004363 -0.000812 -0.000812 0.004363 0.641983 -0.127302 16 H 0.000042 0.000010 0.000010 0.000042 -0.066833 0.010691 17 H 0.000880 0.000042 0.000010 0.000010 0.010691 0.010691 18 H 0.000042 0.000880 0.000042 0.000010 0.010691 -0.066833 19 H 0.000010 0.000042 0.000880 0.000042 -0.066833 0.449590 20 H 0.000010 0.000010 0.000042 0.000880 0.449590 -0.066833 21 Fe 0.023366 0.023366 0.023366 0.023366 -0.597290 -0.597290 13 14 15 16 17 18 1 C -0.190206 -0.190206 0.024063 0.004363 -0.000812 -0.000812 2 C 0.024063 -0.190206 -0.190206 -0.000812 -0.000812 0.004363 3 C -0.011860 0.024063 -0.190206 -0.000812 0.004363 -0.013680 4 C 0.024063 -0.011860 0.024063 0.004363 -0.013680 0.004363 5 C -0.190206 0.024063 -0.011860 -0.013680 0.004363 -0.000812 6 H -0.000812 0.004363 -0.013680 0.000880 0.000042 0.000010 7 H 0.004363 -0.013680 0.004363 0.000042 0.000880 0.000042 8 H -0.013680 0.004363 -0.000812 0.000010 0.000042 0.000880 9 H 0.004363 -0.000812 -0.000812 0.000010 0.000010 0.000042 10 H -0.000812 -0.000812 0.004363 0.000042 0.000010 0.000010 11 C -0.127302 -0.127302 0.641983 -0.066833 0.010691 0.010691 12 C 0.641983 -0.127302 -0.127302 0.010691 0.010691 -0.066833 13 C 5.822381 0.641983 -0.127302 0.010691 -0.066833 0.449590 14 C 0.641983 5.822381 0.641983 -0.066833 0.449590 -0.066833 15 C -0.127302 0.641983 5.822381 0.449590 -0.066833 0.010691 16 H 0.010691 -0.066833 0.449590 0.556831 -0.001154 -0.000065 17 H -0.066833 0.449590 -0.066833 -0.001154 0.556831 -0.001154 18 H 0.449590 -0.066833 0.010691 -0.000065 -0.001154 0.556831 19 H -0.066833 0.010691 0.010691 -0.000065 -0.000065 -0.001154 20 H 0.010691 0.010691 -0.066833 -0.001154 -0.000065 -0.000065 21 Fe -0.597290 -0.597290 -0.597290 0.023366 0.023366 0.023366 19 20 21 1 C 0.004363 -0.013680 -0.597290 2 C -0.013680 0.004363 -0.597290 3 C 0.004363 -0.000812 -0.597290 4 C -0.000812 -0.000812 -0.597290 5 C -0.000812 0.004363 -0.597290 6 H 0.000010 0.000042 0.023366 7 H 0.000010 0.000010 0.023366 8 H 0.000042 0.000010 0.023366 9 H 0.000880 0.000042 0.023366 10 H 0.000042 0.000880 0.023366 11 C -0.066833 0.449590 -0.597290 12 C 0.449590 -0.066833 -0.597290 13 C -0.066833 0.010691 -0.597290 14 C 0.010691 0.010691 -0.597290 15 C 0.010691 -0.066833 -0.597290 16 H -0.000065 -0.001154 0.023366 17 H -0.000065 -0.000065 0.023366 18 H -0.001154 -0.000065 0.023366 19 H 0.556831 -0.001154 0.023366 20 H -0.001154 0.556831 0.023366 21 Fe 0.023366 0.023366 30.234139 Mulliken charges: 1 1 C -0.241036 2 C -0.241036 3 C -0.241036 4 C -0.241036 5 C -0.241036 6 H 0.090526 7 H 0.090526 8 H 0.090526 9 H 0.090526 10 H 0.090526 11 C -0.241036 12 C -0.241036 13 C -0.241036 14 C -0.241036 15 C -0.241036 16 H 0.090526 17 H 0.090526 18 H 0.090526 19 H 0.090526 20 H 0.090526 21 Fe 1.505096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150510 2 C -0.150510 3 C -0.150510 4 C -0.150510 5 C -0.150510 11 C -0.150510 12 C -0.150510 13 C -0.150510 14 C -0.150510 15 C -0.150510 21 Fe 1.505096 Electronic spatial extent (au): = 1375.2411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0623 YY= -68.0623 ZZ= -81.6159 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5179 YY= 4.5179 ZZ= -9.0357 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.8004 YYYY= -388.8004 ZZZZ= -1237.2245 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -129.6001 XXZZ= -249.9013 YYZZ= -249.9013 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 9.098242766846D+02 E-N=-5.726791398782D+03 KE= 1.648015940322D+03 Symmetry A1 KE= 1.077732042529D+03 Symmetry A2 KE= 8.045338741201D+01 Symmetry B1 KE= 2.295243645619D+02 Symmetry B2 KE= 2.603061458193D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C10H10Fe1\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H10Fe UW-Bo otcamp ferrocene\\0,1\C\C,1,1.423943514\C,2,1.423944,1,107.9999685\C,3 ,1.423943514,2,107.9999685,1,0.,0\C,4,1.423942522,3,108.0000109,2,0.,0 \H,5,1.078945521,4,125.9944037,3,178.8408747,0\H,4,1.078945526,3,125.9 943456,2,178.8408756,0\H,3,1.078945057,2,125.9944213,1,178.8408739,0\H ,2,1.078945057,1,125.9944588,5,178.8408734,0\H,1,1.078945526,2,125.994 3456,3,-178.8408756,0\C,1,3.379702,2,90.,3,-90.,0\C,11,1.423943514,1,9 0.,2,0.,0\C,12,1.423944,11,107.9999685,1,90.,0\C,13,1.423943514,12,107 .9999685,11,0.,0\C,14,1.423942522,13,108.0000109,12,0.,0\H,15,1.078945 521,14,125.9944037,13,-178.8408747,0\H,14,1.078945526,13,125.9943456,1 2,-178.8408756,0\H,13,1.078945057,12,125.9944213,11,-178.8408739,0\H,1 2,1.078945057,11,125.9944588,15,-178.8408734,0\H,11,1.078945526,12,125 .9943456,13,178.8408756,0\Fe,1,2.079132406,2,69.9745962,3,-59.8905472, 0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-1650.9122724\RMSD=4.124e-0 9\Dipole=0.,0.,0.\Quadrupole=3.3589194,-6.7178388,3.3589194,0.,0.,0.\P G=D05H [O(Fe1),5SGV(C2H2)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 26 minutes 4.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 19.8 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:11:13 2021.