| Entering Gaussian System, Link 0=g16 | |
| Input=freq.com | |
| Output=freq.log | |
| Initial command: | |
| /share/apps/g16-avx2/l1.exe "/tmp/43020.tmpdir/scr/Gau-245029.inp" -scrdir="/tmp/43020.tmpdir/scr/" | |
| Entering Link 1 = /share/apps/g16-avx2/l1.exe PID= 245030. | |
| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, | |
| 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). Gaussian is a federally registered | |
| trademark of Gaussian, Inc. | |
| This software contains proprietary and confidential information, | |
| including trade secrets, belonging to Gaussian, Inc. | |
| This software is provided under written license and may be | |
| used, copied, transmitted, or stored only in accord with that | |
| written license. | |
| The following legend is applicable only to US Government | |
| contracts under FAR: | |
| RESTRICTED RIGHTS LEGEND | |
| Use, reproduction and disclosure by the US Government is | |
| subject to restrictions as set forth in subparagraphs (a) | |
| and (c) of the Commercial Computer Software - Restricted | |
| Rights clause in FAR 52.227-19. | |
| Gaussian, Inc. | |
| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 | |
| --------------------------------------------------------------- | |
| Warning -- This program may not be used in any manner that | |
| competes with the business of Gaussian, Inc. or will provide | |
| assistance to any competitor of Gaussian, Inc. The licensee | |
| of this program is prohibited from giving any competitor of | |
| Gaussian, Inc. access to this program. By using this program, | |
| the user acknowledges that Gaussian, Inc. is engaged in the | |
| business of creating and licensing software in the field of | |
| computational chemistry and represents and warrants to the | |
| licensee that it is not a competitor of Gaussian, Inc. and that | |
| it will not use this program in any manner prohibited above. | |
| --------------------------------------------------------------- | |
| Cite this work as: | |
| Gaussian 16, Revision A.03, | |
| 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, 2016. | |
| ****************************************** | |
| Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 | |
| 19-Apr-2020 | |
| ****************************************** | |
| %nprocs=18 | |
| Will use up to 18 processors via shared memory. | |
| ---------------------- | |
| # B3LYP/def2TZVPP freq | |
| ---------------------- | |
| 1/10=4,30=1,38=1/1,3; | |
| 2/12=2,17=6,18=5,40=1/2; | |
| 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; | |
| 4//1; | |
| 5/5=2,38=5,98=1/2; | |
| 8/6=4,10=90,11=11/1; | |
| 11/6=1,8=1,9=11,15=111,16=1/1,2,10; | |
| 10/6=1/2; | |
| 6/7=2,8=2,9=2,10=2,28=1/1; | |
| 7/8=1,10=1,25=1/1,2,3,16; | |
| 1/10=4,30=1/3; | |
| 99//99; | |
| ------------------------------- | |
| benzene freq at B3LYP/def2TZVPP | |
| ------------------------------- | |
| Symbolic Z-matrix: | |
| Charge = 0 Multiplicity = 1 | |
| C 0. 1.3911 0. | |
| C 1.20473 0.69555 0. | |
| C 1.20473 -0.69555 0. | |
| C 0. -1.3911 0. | |
| C -1.20473 -0.69555 0. | |
| C -1.20473 0.69555 0. | |
| H 0. 2.4733 0. | |
| H 2.14194 1.23665 0. | |
| H 2.14194 -1.23665 0. | |
| H 0. -2.4733 0. | |
| H -2.14194 -1.23665 0. | |
| H -2.14194 1.23665 0. | |
| GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad | |
| Berny optimization. | |
| Initialization pass. | |
| Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 | |
| Number of steps in this run= 2 maximum allowed number of steps= 2. | |
| GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad | |
| Input orientation: | |
| --------------------------------------------------------------------- | |
| Center Atomic Atomic Coordinates (Angstroms) | |
| Number Number Type X Y Z | |
| --------------------------------------------------------------------- | |
| 1 6 0 0.000000 1.391104 0.000000 | |
| 2 6 0 1.204731 0.695552 0.000000 | |
| 3 6 0 1.204731 -0.695552 0.000000 | |
| 4 6 0 0.000000 -1.391104 0.000000 | |
| 5 6 0 -1.204731 -0.695552 0.000000 | |
| 6 6 0 -1.204731 0.695552 0.000000 | |
| 7 1 0 0.000000 2.473302 0.000000 | |
| 8 1 0 2.141942 1.236651 0.000000 | |
| 9 1 0 2.141942 -1.236651 0.000000 | |
| 10 1 0 0.000000 -2.473302 0.000000 | |
| 11 1 0 -2.141942 -1.236651 0.000000 | |
| 12 1 0 -2.141942 1.236651 0.000000 | |
| --------------------------------------------------------------------- | |
| Distance matrix (angstroms): | |
| 1 2 3 4 5 | |
| 1 C 0.000000 | |
| 2 C 1.391104 0.000000 | |
| 3 C 2.409463 1.391104 0.000000 | |
| 4 C 2.782208 2.409463 1.391104 0.000000 | |
| 5 C 2.409463 2.782207 2.409462 1.391104 0.000000 | |
| 6 C 1.391104 2.409462 2.782207 2.409463 1.391104 | |
| 7 H 1.082198 2.147504 3.390135 3.864406 3.390135 | |
| 8 H 2.147503 1.082198 2.147504 3.390134 3.864405 | |
| 9 H 3.390134 2.147504 1.082198 2.147503 3.390134 | |
| 10 H 3.864406 3.390135 2.147504 1.082198 2.147504 | |
| 11 H 3.390134 3.864405 3.390134 2.147503 1.082198 | |
| 12 H 2.147503 3.390134 3.864405 3.390134 2.147504 | |
| 6 7 8 9 10 | |
| 6 C 0.000000 | |
| 7 H 2.147504 0.000000 | |
| 8 H 3.390134 2.473302 0.000000 | |
| 9 H 3.864405 4.283885 2.473302 0.000000 | |
| 10 H 3.390135 4.946604 4.283885 2.473302 0.000000 | |
| 11 H 2.147504 4.283885 4.946603 4.283884 2.473302 | |
| 12 H 1.082198 2.473302 4.283884 4.946603 4.283885 | |
| 11 12 | |
| 11 H 0.000000 | |
| 12 H 2.473302 0.000000 | |
| Stoichiometry C6H6 | |
| Framework group D6H[3C2'(HC.CH)] | |
| Deg. of freedom 2 | |
| Full point group D6H NOp 24 | |
| Largest Abelian subgroup D2H NOp 8 | |
| Largest concise Abelian subgroup D2 NOp 4 | |
| Standard orientation: | |
| --------------------------------------------------------------------- | |
| Center Atomic Atomic Coordinates (Angstroms) | |
| Number Number Type X Y Z | |
| --------------------------------------------------------------------- | |
| 1 6 0 0.000000 1.391104 -0.000000 | |
| 2 6 0 1.204731 0.695552 -0.000000 | |
| 3 6 0 1.204731 -0.695552 -0.000000 | |
| 4 6 0 -0.000000 -1.391104 -0.000000 | |
| 5 6 0 -1.204731 -0.695552 -0.000000 | |
| 6 6 0 -1.204731 0.695552 -0.000000 | |
| 7 1 0 0.000000 2.473302 -0.000000 | |
| 8 1 0 2.141942 1.236651 -0.000000 | |
| 9 1 0 2.141942 -1.236651 -0.000000 | |
| 10 1 0 -0.000000 -2.473302 -0.000000 | |
| 11 1 0 -2.141942 -1.236651 -0.000000 | |
| 12 1 0 -2.141942 1.236651 -0.000000 | |
| --------------------------------------------------------------------- | |
| Rotational constants (GHZ): 5.7324293 5.7324293 2.8662146 | |
| Standard basis: def2TZVPP (5D, 7F) | |
| There are 61 symmetry adapted cartesian basis functions of AG symmetry. | |
| There are 47 symmetry adapted cartesian basis functions of B1G symmetry. | |
| There are 19 symmetry adapted cartesian basis functions of B2G symmetry. | |
| There are 26 symmetry adapted cartesian basis functions of B3G symmetry. | |
| There are 19 symmetry adapted cartesian basis functions of AU symmetry. | |
| There are 26 symmetry adapted cartesian basis functions of B1U symmetry. | |
| There are 61 symmetry adapted cartesian basis functions of B2U symmetry. | |
| There are 47 symmetry adapted cartesian basis functions of B3U symmetry. | |
| There are 52 symmetry adapted basis functions of AG symmetry. | |
| There are 41 symmetry adapted basis functions of B1G symmetry. | |
| There are 18 symmetry adapted basis functions of B2G symmetry. | |
| There are 24 symmetry adapted basis functions of B3G symmetry. | |
| There are 18 symmetry adapted basis functions of AU symmetry. | |
| There are 24 symmetry adapted basis functions of B1U symmetry. | |
| There are 52 symmetry adapted basis functions of B2U symmetry. | |
| There are 41 symmetry adapted basis functions of B3U symmetry. | |
| 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions | |
| 21 alpha electrons 21 beta electrons | |
| nuclear repulsion energy 204.0066959551 Hartrees. | |
| NAtoms= 12 NActive= 12 NUniq= 2 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. | |
| PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda. | |
| 24 Symmetry operations used in ECPInt. | |
| ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180. | |
| LDataN: DoStor=T MaxTD1= 6 Len= 172 | |
| NBasis= 270 RedAO= T EigKep= 1.01D-05 NBF= 52 41 18 24 18 24 52 41 | |
| NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 52 41 18 24 18 24 52 41 | |
| ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 | |
| Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. | |
| HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 | |
| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 | |
| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 | |
| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T | |
| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 | |
| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 | |
| Petite list used in FoFCou. | |
| Initial guess orbital symmetries: | |
| Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) | |
| (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) | |
| (A2U) (E2G) (E2G) (E1G) (E1G) | |
| Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) | |
| (B1U) (A1G) (E2G) (E2G) (A2U) (E1U) (E1U) (B2U) | |
| (E1U) (E1U) (E1G) (E1G) (A1G) (E2G) (E2G) (E2U) | |
| (E2U) (B1U) (B2G) (E1U) (E1U) (A2U) (E2G) (E2G) | |
| (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) | |
| (B1U) (B1G) (E1U) (E1U) (E1G) (E1G) (E2U) (E2U) | |
| (A1G) (E2G) (E2G) (B2U) (A1G) (B1U) (E2G) (E2G) | |
| (A2U) (E2U) (E2U) (B2G) (E1U) (E1U) (E1U) (E1U) | |
| (E1G) (E1G) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) | |
| (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (A2U) | |
| (B1U) (E2U) (E2U) (A1G) (E2G) (E2G) (E1G) (E1G) | |
| (B2G) (E1U) (E1U) (B1U) (A1U) (E2U) (E2U) (E1U) | |
| (E1U) (E2G) (E2G) (B2U) (A1G) (E2G) (E2G) (B1U) | |
| (A2G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1G) (B1U) | |
| (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B2U) (E2U) | |
| (E2U) (E1G) (E1G) (A2U) (A1G) (E1G) (E1G) (E2G) | |
| (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (A1G) (B2U) | |
| (B1U) (E1U) (E1U) (E2U) (E2U) (E2G) (E2G) (E1U) | |
| (E1U) (E2U) (E2U) (B1G) (E2G) (E2G) (A2G) (A1U) | |
| (E1U) (E1U) (B2G) (B1U) (E2U) (E2U) (E2G) (E2G) | |
| (E1G) (E1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) | |
| (B2G) (B1G) (A2G) (B2U) (E1U) (E1U) (A1G) (E1G) | |
| (E1G) (B1U) (A1U) (A2U) (E2U) (E2U) (E2G) (E2G) | |
| (E1G) (E1G) (E1U) (E1U) (A2G) (A1G) (E2U) (E2U) | |
| (E2G) (E2G) (B2U) (E1G) (E1G) (B2G) (E2U) (E2U) | |
| (E1U) (E1U) (B1U) (E2G) (E2G) (E2G) (E2G) (B2G) | |
| (A2U) (E1U) (E1U) (E1U) (E1U) (A1G) (E2G) (E2G) | |
| (E1G) (E1G) (A1U) (B1U) (B2U) (E2U) (E2U) (A2G) | |
| (E1U) (E1U) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) | |
| (B2G) (E2G) (E2G) (A2G) (E2G) (E2G) (B1U) (E1U) | |
| (E1U) (B1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G) | |
| (B1U) | |
| The electronic state of the initial guess is 1-A1G. | |
| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. | |
| Requested convergence on MAX density matrix=1.00D-06. | |
| Requested convergence on energy=1.00D-06. | |
| No special actions if energy rises. | |
| Integral accuracy reduced to 1.0D-05 until final iterations. | |
| Initial convergence to 1.0D-05 achieved. Increase integral accuracy. | |
| SCF Done: E(RB3LYP) = -232.340001919 A.U. after 12 cycles | |
| NFock= 12 Conv=0.34D-08 -V/T= 2.0054 | |
| DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 | |
| Range of M.O.s used for correlation: 1 270 | |
| NBasis= 270 NAE= 21 NBE= 21 NFC= 0 NFV= 0 | |
| NROrb= 270 NOA= 21 NOB= 21 NVA= 249 NVB= 249 | |
| **** Warning!!: The largest alpha MO coefficient is 0.77786110D+02 | |
| PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda. | |
| 24 Symmetry operations used in ECPInt. | |
| ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180. | |
| LDataN: DoStor=T MaxTD1= 7 Len= 274 | |
| Number of processors reduced to 7 by ecpmxn. | |
| Symmetrizing basis deriv contribution to polar: | |
| IMax=3 JMax=2 DiffMx= 0.00D+00 | |
| G2DrvN: will do 13 centers at a time, making 1 passes. | |
| Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. | |
| End of G2Drv F.D. properties file 721 does not exist. | |
| End of G2Drv F.D. properties file 722 does not exist. | |
| End of G2Drv F.D. properties file 788 does not exist. | |
| IDoAtm=111111111111 | |
| Differentiating once with respect to electric field. | |
| with respect to dipole field. | |
| Differentiating once with respect to nuclear coordinates. | |
| CalDSu exits because no D1Ps are significant. | |
| There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. | |
| 9 vectors produced by pass 0 Test12= 5.81D-14 1.11D-08 XBig12= 9.55D+01 5.96D+00. | |
| AX will form 9 AO Fock derivatives at one time. | |
| 9 vectors produced by pass 1 Test12= 5.81D-14 1.11D-08 XBig12= 3.75D+01 1.97D+00. | |
| 9 vectors produced by pass 2 Test12= 5.81D-14 1.11D-08 XBig12= 2.63D+00 4.42D-01. | |
| 9 vectors produced by pass 3 Test12= 5.81D-14 1.11D-08 XBig12= 4.90D-02 4.45D-02. | |
| 9 vectors produced by pass 4 Test12= 5.81D-14 1.11D-08 XBig12= 6.51D-04 6.27D-03. | |
| 9 vectors produced by pass 5 Test12= 5.81D-14 1.11D-08 XBig12= 3.68D-06 4.24D-04. | |
| 9 vectors produced by pass 6 Test12= 5.81D-14 1.11D-08 XBig12= 2.60D-08 4.14D-05. | |
| 5 vectors produced by pass 7 Test12= 5.81D-14 1.11D-08 XBig12= 2.86D-10 2.85D-06. | |
| 5 vectors produced by pass 8 Test12= 5.81D-14 1.11D-08 XBig12= 2.08D-12 2.83D-07. | |
| 2 vectors produced by pass 9 Test12= 5.81D-14 1.11D-08 XBig12= 9.60D-15 2.02D-08. | |
| InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 | |
| Solved reduced A of dimension 75 with 9 vectors. | |
| Isotropic polarizability for W= 0.000000 65.35 Bohr**3. | |
| End of Minotr F.D. properties file 721 does not exist. | |
| End of Minotr F.D. properties file 722 does not exist. | |
| End of Minotr F.D. properties file 788 does not exist. | |
| ********************************************************************** | |
| Population analysis using the SCF density. | |
| ********************************************************************** | |
| Orbital symmetries: | |
| Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) | |
| (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) | |
| (A2U) (E2G) (E2G) (E1G) (E1G) | |
| Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) | |
| (B2G) (A1G) (A2U) (B2U) (E2G) (E2G) (E1U) (E1U) | |
| (E1G) (E1G) (E1U) (E1U) (A1G) (E2U) (E2U) (E2G) | |
| (E2G) (B1U) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G) | |
| (A2U) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) | |
| (E1U) (B1G) (A2G) (E1G) (E1G) (B1U) (E2G) (E2G) | |
| (E2U) (E2U) (A1G) (B2U) (A1G) (B1U) (A2U) (E2G) | |
| (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1U) (E1U) | |
| (E1G) (E1G) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) | |
| (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (E2U) | |
| (E2U) (B1U) (A2U) (A1G) (E2G) (E2G) (B2G) (E1G) | |
| (E1G) (E1U) (E1U) (A1U) (B1U) (E2U) (E2U) (E1U) | |
| (E1U) (E2G) (E2G) (B1U) (A1G) (E2G) (E2G) (B2U) | |
| (A2G) (E1U) (E1U) (B2G) (B1U) (E2G) (E2G) (B1G) | |
| (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B2U) (E2U) | |
| (E2U) (A2U) (E1G) (E1G) (A1G) (E1G) (E1G) (E2G) | |
| (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (B1U) (A1G) | |
| (E1U) (E1U) (B2U) (E2U) (E2U) (E2G) (E2G) (E1U) | |
| (E1U) (E2U) (E2U) (B1G) (E2G) (E2G) (A2G) (E1U) | |
| (E1U) (E2U) (E2U) (A1U) (B2G) (B1U) (E2G) (E2G) | |
| (E1G) (E1G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) | |
| (B2G) (B1G) (A2G) (B2U) (A1G) (E1U) (E1U) (A1U) | |
| (E1G) (E1G) (A2U) (B1U) (E2U) (E2U) (E2G) (E2G) | |
| (E1G) (E1G) (E1U) (E1U) (A2G) (E2U) (E2U) (A1G) | |
| (E2G) (E2G) (B2U) (E1G) (E1G) (B2G) (E2U) (E2U) | |
| (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2G) | |
| (A2U) (E1U) (E1U) (E1U) (E1U) (A1G) (E1G) (E1G) | |
| (B1U) (E2G) (E2G) (A1U) (B2U) (E2U) (E2U) (A2G) | |
| (E1U) (E1U) (A1G) (E2G) (E2G) (E1U) (E1U) (B2G) | |
| (B1U) (E2G) (E2G) (A2G) (E2G) (E2G) (B1U) (E1U) | |
| (E1U) (B1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G) | |
| (B1U) | |
| The electronic state is 1-A1G. | |
| Alpha occ. eigenvalues -- -10.17739 -10.17716 -10.17716 -10.17657 -10.17657 | |
| Alpha occ. eigenvalues -- -10.17630 -0.85846 -0.74965 -0.74965 -0.60646 | |
| Alpha occ. eigenvalues -- -0.60646 -0.52870 -0.46441 -0.45173 -0.42605 | |
| Alpha occ. eigenvalues -- -0.42605 -0.37346 -0.34871 -0.34871 -0.25958 | |
| Alpha occ. eigenvalues -- -0.25958 | |
| Alpha virt. eigenvalues -- -0.01478 -0.01478 0.04510 0.07802 0.07802 | |
| Alpha virt. eigenvalues -- 0.10480 0.10480 0.12666 0.13950 0.14700 | |
| Alpha virt. eigenvalues -- 0.20518 0.20848 0.21516 0.21516 0.22857 | |
| Alpha virt. eigenvalues -- 0.22857 0.24574 0.24574 0.26826 0.26826 | |
| Alpha virt. eigenvalues -- 0.32564 0.32575 0.32575 0.35601 0.35601 | |
| Alpha virt. eigenvalues -- 0.38084 0.40274 0.41659 0.41659 0.43555 | |
| Alpha virt. eigenvalues -- 0.43555 0.43627 0.44472 0.46048 0.48942 | |
| Alpha virt. eigenvalues -- 0.48996 0.48996 0.50295 0.50295 0.63410 | |
| Alpha virt. eigenvalues -- 0.63410 0.65000 0.66718 0.66890 0.66890 | |
| Alpha virt. eigenvalues -- 0.68421 0.75065 0.75065 0.75870 0.75870 | |
| Alpha virt. eigenvalues -- 0.79445 0.80685 0.87340 0.89124 0.92717 | |
| Alpha virt. eigenvalues -- 0.94517 0.94517 0.98164 0.98164 0.98435 | |
| Alpha virt. eigenvalues -- 0.99506 0.99506 1.08159 1.08159 1.08630 | |
| Alpha virt. eigenvalues -- 1.08630 1.17529 1.17723 1.17723 1.18848 | |
| Alpha virt. eigenvalues -- 1.18848 1.20278 1.25179 1.27747 1.27747 | |
| Alpha virt. eigenvalues -- 1.28407 1.28407 1.34063 1.34063 1.36132 | |
| Alpha virt. eigenvalues -- 1.36132 1.36238 1.40871 1.46110 1.47000 | |
| Alpha virt. eigenvalues -- 1.47000 1.48117 1.50309 1.50309 1.57611 | |
| Alpha virt. eigenvalues -- 1.57611 1.58146 1.59048 1.65614 1.65614 | |
| Alpha virt. eigenvalues -- 1.77088 1.77088 1.78392 1.78392 1.88754 | |
| Alpha virt. eigenvalues -- 1.89439 1.90946 1.90946 1.92443 1.95681 | |
| Alpha virt. eigenvalues -- 2.02010 2.02010 2.08726 2.26700 2.27002 | |
| Alpha virt. eigenvalues -- 2.27002 2.28925 2.35802 2.35802 2.36580 | |
| Alpha virt. eigenvalues -- 2.36580 2.47230 2.52777 2.59858 2.62522 | |
| Alpha virt. eigenvalues -- 2.62522 2.68305 2.69071 2.69071 2.74586 | |
| Alpha virt. eigenvalues -- 2.76228 2.76228 2.80174 2.80174 2.81160 | |
| Alpha virt. eigenvalues -- 2.81160 2.89915 2.90680 2.90680 2.99759 | |
| Alpha virt. eigenvalues -- 3.02049 3.02629 3.02629 3.03464 3.04301 | |
| Alpha virt. eigenvalues -- 3.04301 3.05491 3.05491 3.11218 3.11218 | |
| Alpha virt. eigenvalues -- 3.11759 3.11759 3.13566 3.17397 3.17397 | |
| Alpha virt. eigenvalues -- 3.22587 3.29350 3.29350 3.30742 3.30742 | |
| Alpha virt. eigenvalues -- 3.31398 3.31442 3.32272 3.39308 3.39308 | |
| Alpha virt. eigenvalues -- 3.40582 3.40582 3.42754 3.49688 3.49688 | |
| Alpha virt. eigenvalues -- 3.52771 3.52771 3.53913 3.57835 3.60113 | |
| Alpha virt. eigenvalues -- 3.67927 3.74209 3.74458 3.75345 3.75345 | |
| Alpha virt. eigenvalues -- 3.77051 3.77207 3.77207 3.79354 3.79733 | |
| Alpha virt. eigenvalues -- 3.81445 3.81445 3.86716 3.86716 3.88516 | |
| Alpha virt. eigenvalues -- 3.88516 3.97164 3.97164 4.04650 4.08579 | |
| Alpha virt. eigenvalues -- 4.08579 4.12460 4.13410 4.13410 4.18660 | |
| Alpha virt. eigenvalues -- 4.22369 4.22369 4.22426 4.26676 4.26676 | |
| Alpha virt. eigenvalues -- 4.30118 4.30118 4.30368 4.30368 4.30393 | |
| Alpha virt. eigenvalues -- 4.47550 4.47550 4.55073 4.59355 4.64045 | |
| Alpha virt. eigenvalues -- 4.64045 4.64916 4.64916 4.67356 4.75624 | |
| Alpha virt. eigenvalues -- 4.75624 4.75871 4.77212 4.77212 4.81197 | |
| Alpha virt. eigenvalues -- 4.87312 4.98741 4.98741 5.05471 5.12033 | |
| Alpha virt. eigenvalues -- 5.12033 5.19314 5.19601 5.19601 5.33195 | |
| Alpha virt. eigenvalues -- 5.33195 5.44433 5.44592 5.53105 5.53105 | |
| Alpha virt. eigenvalues -- 5.58640 5.77141 5.77141 5.81292 6.16268 | |
| Alpha virt. eigenvalues -- 6.16268 6.20512 6.79842 22.40153 23.14454 | |
| Alpha virt. eigenvalues -- 23.14454 23.24055 23.24055 24.10332 | |
| Condensed to atoms (all electrons): | |
| 1 2 3 4 5 6 | |
| 1 C 4.842951 0.540271 -0.067268 -0.025071 -0.067268 0.540271 | |
| 2 C 0.540271 4.842951 0.540271 -0.067268 -0.025071 -0.067268 | |
| 3 C -0.067268 0.540271 4.842951 0.540271 -0.067268 -0.025071 | |
| 4 C -0.025071 -0.067268 0.540271 4.842951 0.540271 -0.067268 | |
| 5 C -0.067268 -0.025071 -0.067268 0.540271 4.842951 0.540271 | |
| 6 C 0.540271 -0.067268 -0.025071 -0.067268 0.540271 4.842951 | |
| 7 H 0.405077 -0.026470 0.004598 0.000136 0.004598 -0.026470 | |
| 8 H -0.026470 0.405077 -0.026470 0.004598 0.000136 0.004598 | |
| 9 H 0.004598 -0.026470 0.405077 -0.026470 0.004598 0.000136 | |
| 10 H 0.000136 0.004598 -0.026470 0.405077 -0.026470 0.004598 | |
| 11 H 0.004598 0.000136 0.004598 -0.026470 0.405077 -0.026470 | |
| 12 H -0.026470 0.004598 0.000136 0.004598 -0.026470 0.405077 | |
| 7 8 9 10 11 12 | |
| 1 C 0.405077 -0.026470 0.004598 0.000136 0.004598 -0.026470 | |
| 2 C -0.026470 0.405077 -0.026470 0.004598 0.000136 0.004598 | |
| 3 C 0.004598 -0.026470 0.405077 -0.026470 0.004598 0.000136 | |
| 4 C 0.000136 0.004598 -0.026470 0.405077 -0.026470 0.004598 | |
| 5 C 0.004598 0.000136 0.004598 -0.026470 0.405077 -0.026470 | |
| 6 C -0.026470 0.004598 0.000136 0.004598 -0.026470 0.405077 | |
| 7 H 0.521010 -0.003559 -0.000409 0.000102 -0.000409 -0.003559 | |
| 8 H -0.003559 0.521010 -0.003559 -0.000409 0.000102 -0.000409 | |
| 9 H -0.000409 -0.003559 0.521010 -0.003559 -0.000409 0.000102 | |
| 10 H 0.000102 -0.000409 -0.003559 0.521010 -0.003559 -0.000409 | |
| 11 H -0.000409 0.000102 -0.000409 -0.003559 0.521010 -0.003559 | |
| 12 H -0.003559 -0.000409 0.000102 -0.000409 -0.003559 0.521010 | |
| Mulliken charges: | |
| 1 | |
| 1 C -0.125356 | |
| 2 C -0.125356 | |
| 3 C -0.125356 | |
| 4 C -0.125356 | |
| 5 C -0.125356 | |
| 6 C -0.125356 | |
| 7 H 0.125356 | |
| 8 H 0.125356 | |
| 9 H 0.125356 | |
| 10 H 0.125356 | |
| 11 H 0.125356 | |
| 12 H 0.125356 | |
| Sum of Mulliken charges = -0.00000 | |
| Mulliken charges with hydrogens summed into heavy atoms: | |
| 1 | |
| 1 C -0.000000 | |
| 2 C -0.000000 | |
| 3 C -0.000000 | |
| 4 C -0.000000 | |
| 5 C -0.000000 | |
| 6 C -0.000000 | |
| APT charges: | |
| 1 | |
| 1 C -0.030258 | |
| 2 C -0.030256 | |
| 3 C -0.030256 | |
| 4 C -0.030258 | |
| 5 C -0.030256 | |
| 6 C -0.030256 | |
| 7 H 0.030251 | |
| 8 H 0.030254 | |
| 9 H 0.030254 | |
| 10 H 0.030251 | |
| 11 H 0.030254 | |
| 12 H 0.030254 | |
| Sum of APT charges = -0.00002 | |
| APT charges with hydrogens summed into heavy atoms: | |
| 1 | |
| 1 C -0.000007 | |
| 2 C -0.000002 | |
| 3 C -0.000002 | |
| 4 C -0.000007 | |
| 5 C -0.000002 | |
| 6 C -0.000002 | |
| Electronic spatial extent (au): <R**2>= 457.3545 | |
| 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= -32.2326 YY= -32.2326 ZZ= -39.7779 | |
| XY= 0.0000 XZ= -0.0000 YZ= -0.0000 | |
| Traceless Quadrupole moment (field-independent basis, Debye-Ang): | |
| XX= 2.5151 YY= 2.5151 ZZ= -5.0302 | |
| 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= -275.8227 YYYY= -275.8227 ZZZZ= -47.7411 XXXY= 0.0000 | |
| XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 | |
| ZZZY= -0.0000 XXYY= -91.9409 XXZZ= -63.9263 YYZZ= -63.9263 | |
| XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 | |
| N-N= 2.040066959551D+02 E-N=-9.464658880162D+02 KE= 2.310903151634D+02 | |
| Symmetry AG KE= 7.445059818018D+01 | |
| Symmetry B1G KE= 3.768158046588D+01 | |
| Symmetry B2G KE= 2.232137769061D+00 | |
| Symmetry B3G KE= 2.232137769061D+00 | |
| Symmetry AU KE= 5.071301439764D-16 | |
| Symmetry B1U KE= 1.875180744107D+00 | |
| Symmetry B2U KE= 7.206558575042D+01 | |
| Symmetry B3U KE= 4.055309448466D+01 | |
| Exact polarizability: 78.412 -0.000 78.413 0.000 0.000 39.219 | |
| Approx polarizability: 129.173 0.000 129.173 -0.000 -0.000 60.650 | |
| PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda. | |
| PrsmSu: requested number of processors reduced to: 13 ShMem 1 Linda. | |
| 24 Symmetry operations used in ECPInt. | |
| ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12180. | |
| LDataN: DoStor=T MaxTD1= 8 Len= 415 | |
| Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. | |
| CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. | |
| Full mass-weighted force constant matrix: | |
| Low frequencies --- -9.1177 -9.1177 -0.0043 -0.0043 -0.0007 2.5982 | |
| Low frequencies --- 413.9074 413.9074 624.2733 | |
| Diagonal vibrational polarizability: | |
| 0.3044467 0.3044636 6.2464185 | |
| Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering | |
| activities (A**4/AMU), depolarization ratios for plane and unpolarized | |
| incident light, reduced masses (AMU), force constants (mDyne/A), | |
| and normal coordinates: | |
| 1 2 3 | |
| E2U E2U E2G | |
| Frequencies -- 413.9074 413.9074 624.2733 | |
| Red. masses -- 2.8580 2.8580 6.0803 | |
| Frc consts -- 0.2885 0.2885 1.3961 | |
| IR Inten -- 0.0000 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.00 0.00 0.23 0.00 -0.00 -0.07 -0.16 -0.00 0.00 | |
| 2 6 -0.00 0.00 -0.06 0.00 0.00 0.23 -0.23 -0.22 0.00 | |
| 3 6 -0.00 0.00 -0.17 -0.00 0.00 -0.16 0.23 -0.22 -0.00 | |
| 4 6 -0.00 -0.00 0.23 -0.00 0.00 -0.07 0.16 0.00 0.00 | |
| 5 6 0.00 -0.00 -0.06 -0.00 -0.00 0.23 0.23 0.22 0.00 | |
| 6 6 0.00 -0.00 -0.17 0.00 -0.00 -0.16 -0.23 0.22 -0.00 | |
| 7 1 -0.00 0.00 0.51 -0.00 -0.00 -0.14 0.22 -0.00 -0.00 | |
| 8 1 -0.00 -0.00 -0.13 0.00 0.00 0.51 -0.32 -0.06 0.00 | |
| 9 1 -0.00 0.00 -0.38 -0.00 0.00 -0.37 0.33 -0.06 -0.00 | |
| 10 1 0.00 -0.00 0.51 0.00 0.00 -0.14 -0.22 0.00 -0.00 | |
| 11 1 0.00 0.00 -0.13 -0.00 -0.00 0.51 0.32 0.06 0.00 | |
| 12 1 0.00 -0.00 -0.38 0.00 -0.00 -0.37 -0.33 0.06 -0.00 | |
| 4 5 6 | |
| E2G A2U B2G | |
| Frequencies -- 624.2733 690.9090 724.7000 | |
| Red. masses -- 6.0803 1.0848 3.5806 | |
| Frc consts -- 1.3961 0.3051 1.1080 | |
| IR Inten -- 0.0000 110.8000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 -0.00 0.36 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.20 | |
| 2 6 -0.23 0.02 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.20 | |
| 3 6 -0.22 -0.03 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.20 | |
| 4 6 0.00 -0.36 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.20 | |
| 5 6 0.23 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.20 | |
| 6 6 0.22 0.03 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.20 | |
| 7 1 0.00 0.36 -0.00 -0.00 0.00 0.41 0.00 0.00 0.36 | |
| 8 1 -0.06 -0.26 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.36 | |
| 9 1 -0.05 0.26 0.00 0.00 -0.00 0.41 0.00 -0.00 0.36 | |
| 10 1 -0.00 -0.36 -0.00 0.00 -0.00 0.41 -0.00 0.00 -0.36 | |
| 11 1 0.06 0.26 0.00 -0.00 -0.00 0.41 -0.00 -0.00 0.36 | |
| 12 1 0.05 -0.26 0.00 -0.00 0.00 0.41 0.00 -0.00 -0.36 | |
| 7 8 9 | |
| E1G E1G E2U | |
| Frequencies -- 867.4804 867.4804 989.3000 | |
| Red. masses -- 1.2476 1.2476 1.3780 | |
| Frc consts -- 0.5531 0.5531 0.7946 | |
| IR Inten -- 0.0000 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.00 0.00 -0.08 -0.00 0.00 -0.02 -0.00 0.00 -0.11 | |
| 2 6 0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 0.00 0.04 | |
| 3 6 -0.00 -0.00 0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.06 | |
| 4 6 0.00 0.00 0.08 -0.00 0.00 0.02 0.00 -0.00 -0.11 | |
| 5 6 0.00 -0.00 0.02 0.00 0.00 0.08 0.00 -0.00 0.04 | |
| 6 6 -0.00 -0.00 -0.06 0.00 -0.00 0.06 0.00 0.00 0.06 | |
| 7 1 0.00 0.00 0.56 -0.00 0.00 0.13 0.00 0.00 0.56 | |
| 8 1 0.00 -0.00 0.16 0.00 0.00 0.55 0.00 -0.00 -0.22 | |
| 9 1 -0.00 -0.00 -0.39 -0.00 -0.00 0.42 0.00 0.00 -0.34 | |
| 10 1 0.00 0.00 -0.56 -0.00 0.00 -0.13 -0.00 -0.00 0.56 | |
| 11 1 0.00 -0.00 -0.16 0.00 0.00 -0.55 -0.00 0.00 -0.22 | |
| 12 1 -0.00 -0.00 0.39 -0.00 -0.00 -0.42 -0.00 -0.00 -0.34 | |
| 10 11 12 | |
| E2U A1G B2G | |
| Frequencies -- 989.3000 1015.0661 1019.6833 | |
| Red. masses -- 1.3780 6.0408 1.2558 | |
| Frc consts -- 0.7946 3.6672 0.7693 | |
| IR Inten -- 0.0000 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.00 0.00 0.01 0.00 0.28 0.00 0.00 -0.00 -0.06 | |
| 2 6 0.00 0.00 -0.10 0.24 0.14 0.00 0.00 0.00 0.06 | |
| 3 6 -0.00 0.00 0.08 0.24 -0.14 0.00 -0.00 0.00 -0.06 | |
| 4 6 -0.00 -0.00 0.01 0.00 -0.28 0.00 0.00 -0.00 0.06 | |
| 5 6 -0.00 -0.00 -0.10 -0.24 -0.14 0.00 0.00 0.00 -0.06 | |
| 6 6 0.00 -0.00 0.08 -0.24 0.14 0.00 -0.00 0.00 0.06 | |
| 7 1 -0.00 -0.00 -0.07 0.00 0.30 -0.00 0.00 -0.00 0.40 | |
| 8 1 0.00 -0.00 0.52 0.26 0.15 -0.00 0.00 0.00 -0.40 | |
| 9 1 -0.00 -0.00 -0.45 0.26 -0.15 -0.00 -0.00 0.00 0.40 | |
| 10 1 0.00 0.00 -0.07 0.00 -0.30 -0.00 0.00 -0.00 -0.40 | |
| 11 1 -0.00 0.00 0.52 -0.26 -0.15 -0.00 0.00 0.00 0.40 | |
| 12 1 0.00 0.00 -0.45 -0.26 0.15 -0.00 -0.00 0.00 -0.40 | |
| 13 14 15 | |
| B1U E1U E1U | |
| Frequencies -- 1030.4080 1061.5238 1061.5238 | |
| Red. masses -- 6.5319 1.7145 1.7145 | |
| Frc consts -- 4.0861 1.1383 1.1383 | |
| IR Inten -- 0.0000 5.0677 5.0677 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 -0.00 0.29 -0.00 0.07 -0.06 -0.00 -0.04 -0.10 -0.00 | |
| 2 6 -0.25 -0.14 0.00 -0.10 -0.06 -0.00 -0.04 0.07 -0.00 | |
| 3 6 0.25 -0.14 -0.00 -0.01 0.09 -0.00 0.11 -0.02 0.00 | |
| 4 6 -0.00 0.29 0.00 0.07 -0.06 0.00 -0.04 -0.10 0.00 | |
| 5 6 -0.25 -0.14 -0.00 -0.10 -0.06 0.00 -0.04 0.07 0.00 | |
| 6 6 0.25 -0.14 0.00 -0.01 0.09 0.00 0.11 -0.02 -0.00 | |
| 7 1 0.00 0.29 0.00 0.47 -0.07 0.00 -0.28 -0.11 0.00 | |
| 8 1 -0.25 -0.14 -0.00 -0.11 -0.06 0.00 -0.27 0.47 0.00 | |
| 9 1 0.25 -0.14 0.00 0.18 0.44 0.00 0.23 0.17 -0.00 | |
| 10 1 0.00 0.29 -0.00 0.47 -0.07 -0.00 -0.28 -0.11 -0.00 | |
| 11 1 -0.25 -0.14 0.00 -0.11 -0.06 -0.00 -0.27 0.47 -0.00 | |
| 12 1 0.25 -0.14 -0.00 0.18 0.44 -0.00 0.23 0.17 0.00 | |
| 16 17 18 | |
| B2U E2G E2G | |
| Frequencies -- 1175.6847 1199.4695 1199.4695 | |
| Red. masses -- 1.1075 1.1407 1.1407 | |
| Frc consts -- 0.9019 0.9670 0.9670 | |
| IR Inten -- 0.0000 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.04 -0.00 0.00 0.06 -0.00 0.00 0.00 0.00 -0.00 | |
| 2 6 -0.02 0.03 -0.00 -0.01 0.02 -0.00 -0.03 0.05 0.00 | |
| 3 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00 | |
| 4 6 0.04 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.00 | |
| 5 6 -0.02 0.03 0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00 | |
| 6 6 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 0.03 0.04 0.00 | |
| 7 1 0.41 -0.00 -0.00 0.57 -0.00 -0.00 0.05 0.00 0.00 | |
| 8 1 -0.20 0.35 0.00 -0.12 0.21 0.00 -0.26 0.45 0.00 | |
| 9 1 -0.20 -0.35 -0.00 0.16 0.28 -0.00 -0.24 -0.41 -0.00 | |
| 10 1 0.41 -0.00 0.00 -0.57 0.00 -0.00 -0.05 -0.00 0.00 | |
| 11 1 -0.20 0.35 -0.00 0.12 -0.21 0.00 0.26 -0.45 0.00 | |
| 12 1 -0.20 -0.35 0.00 -0.16 -0.28 -0.00 0.24 0.41 -0.00 | |
| 19 20 21 | |
| B2U A2G E1U | |
| Frequencies -- 1336.1250 1388.3959 1518.4335 | |
| Red. masses -- 5.7932 1.2476 1.9980 | |
| Frc consts -- 6.0935 1.4169 2.7141 | |
| IR Inten -- 0.0000 0.0000 7.5118 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.27 0.00 0.00 -0.06 0.00 -0.00 -0.14 0.04 0.00 | |
| 2 6 -0.13 0.23 -0.00 -0.03 0.05 0.00 0.07 0.06 0.00 | |
| 3 6 -0.13 -0.23 0.00 0.03 0.05 0.00 -0.01 -0.13 0.00 | |
| 4 6 0.27 0.00 -0.00 0.06 0.00 -0.00 -0.14 0.04 -0.00 | |
| 5 6 -0.13 0.23 0.00 0.03 -0.05 -0.00 0.07 0.06 -0.00 | |
| 6 6 -0.13 -0.23 -0.00 -0.03 -0.05 0.00 -0.01 -0.13 -0.00 | |
| 7 1 -0.31 0.00 -0.00 0.40 0.00 0.00 0.50 0.04 -0.00 | |
| 8 1 0.15 -0.27 0.00 0.20 -0.35 -0.00 0.13 -0.01 -0.00 | |
| 9 1 0.15 0.27 -0.00 -0.20 -0.35 0.00 0.27 0.34 -0.00 | |
| 10 1 -0.31 0.00 0.00 -0.40 0.00 -0.00 0.50 0.04 0.00 | |
| 11 1 0.15 -0.27 -0.00 -0.20 0.35 0.00 0.13 -0.01 0.00 | |
| 12 1 0.15 0.27 0.00 0.20 0.35 -0.00 0.27 0.34 0.00 | |
| 22 23 24 | |
| E1U E2G E2G | |
| Frequencies -- 1518.4335 1636.6364 1636.6364 | |
| Red. masses -- 1.9980 5.2503 5.2503 | |
| Frc consts -- 2.7141 8.2858 8.2858 | |
| IR Inten -- 7.5125 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.06 0.09 0.00 0.32 0.02 -0.00 0.04 -0.15 0.00 | |
| 2 6 0.08 -0.12 0.00 -0.18 0.04 0.00 -0.10 0.29 -0.00 | |
| 3 6 -0.11 -0.04 -0.00 0.20 0.11 -0.00 -0.05 -0.27 -0.00 | |
| 4 6 0.06 0.09 -0.00 -0.32 -0.02 -0.00 -0.04 0.15 0.00 | |
| 5 6 0.08 -0.12 -0.00 0.18 -0.04 0.00 0.10 -0.29 -0.00 | |
| 6 6 -0.11 -0.04 0.00 -0.20 -0.11 -0.00 0.05 0.27 -0.00 | |
| 7 1 -0.21 0.10 -0.00 -0.42 0.02 0.00 -0.05 -0.16 -0.00 | |
| 8 1 -0.25 0.47 -0.00 -0.05 -0.22 -0.00 0.25 -0.30 -0.00 | |
| 9 1 0.09 0.33 0.00 -0.01 -0.28 0.00 0.25 0.24 0.00 | |
| 10 1 -0.21 0.10 0.00 0.42 -0.02 0.00 0.05 0.16 -0.00 | |
| 11 1 -0.25 0.47 0.00 0.05 0.22 -0.00 -0.25 0.30 -0.00 | |
| 12 1 0.09 0.33 -0.00 0.01 0.28 0.00 -0.25 -0.24 0.00 | |
| 25 26 27 | |
| B1U E2G E2G | |
| Frequencies -- 3160.9895 3170.6945 3170.6945 | |
| Red. masses -- 1.0840 1.0874 1.0874 | |
| Frc consts -- 6.3818 6.4412 6.4412 | |
| IR Inten -- 0.0000 0.0000 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 | |
| 2 6 0.03 0.02 0.00 0.04 0.02 0.00 0.02 0.01 -0.00 | |
| 3 6 -0.03 0.02 -0.00 -0.04 0.02 -0.00 0.02 -0.01 0.00 | |
| 4 6 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 | |
| 5 6 0.03 0.02 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.00 | |
| 6 6 -0.03 0.02 0.00 0.04 -0.02 -0.00 -0.02 0.01 0.00 | |
| 7 1 -0.00 0.41 0.00 0.00 -0.00 0.00 0.00 0.58 0.00 | |
| 8 1 -0.35 -0.20 -0.00 -0.43 -0.25 -0.00 -0.25 -0.15 0.00 | |
| 9 1 0.35 -0.20 0.00 0.43 -0.25 0.00 -0.25 0.14 -0.00 | |
| 10 1 -0.00 0.41 -0.00 -0.00 0.00 0.00 -0.00 -0.58 0.00 | |
| 11 1 -0.35 -0.20 0.00 0.43 0.25 -0.00 0.25 0.15 0.00 | |
| 12 1 0.35 -0.20 -0.00 -0.43 0.25 0.00 0.25 -0.14 -0.00 | |
| 28 29 30 | |
| E1U E1U A1G | |
| Frequencies -- 3186.1981 3186.1981 3196.0891 | |
| Red. masses -- 1.0945 1.0945 1.0989 | |
| Frc consts -- 6.5467 6.5467 6.6135 | |
| IR Inten -- 36.1182 36.1205 0.0000 | |
| Atom AN X Y Z X Y Z X Y Z | |
| 1 6 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.04 0.00 | |
| 2 6 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 | |
| 3 6 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.03 0.02 0.00 | |
| 4 6 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.04 0.00 | |
| 5 6 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 0.03 0.02 0.00 | |
| 6 6 -0.04 0.02 -0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 | |
| 7 1 -0.00 -0.00 0.00 -0.00 0.58 -0.00 -0.00 0.41 -0.00 | |
| 8 1 0.43 0.25 -0.00 0.25 0.14 -0.00 0.35 0.20 -0.00 | |
| 9 1 0.43 -0.25 -0.00 -0.25 0.14 0.00 0.35 -0.20 -0.00 | |
| 10 1 -0.00 -0.00 -0.00 -0.00 0.58 0.00 0.00 -0.41 -0.00 | |
| 11 1 0.43 0.25 0.00 0.25 0.14 0.00 -0.35 -0.20 -0.00 | |
| 12 1 0.43 -0.25 0.00 -0.25 0.14 -0.00 -0.35 0.20 -0.00 | |
| ------------------- | |
| - Thermochemistry - | |
| ------------------- | |
| Temperature 298.150 Kelvin. Pressure 1.00000 Atm. | |
| Atom 1 has atomic number 6 and mass 12.00000 | |
| Atom 2 has atomic number 6 and mass 12.00000 | |
| Atom 3 has atomic number 6 and mass 12.00000 | |
| Atom 4 has atomic number 6 and mass 12.00000 | |
| Atom 5 has atomic number 6 and mass 12.00000 | |
| Atom 6 has atomic number 6 and mass 12.00000 | |
| Atom 7 has atomic number 1 and mass 1.00783 | |
| Atom 8 has atomic number 1 and mass 1.00783 | |
| Atom 9 has atomic number 1 and mass 1.00783 | |
| Atom 10 has atomic number 1 and mass 1.00783 | |
| Atom 11 has atomic number 1 and mass 1.00783 | |
| Atom 12 has atomic number 1 and mass 1.00783 | |
| Molecular mass: 78.04695 amu. | |
| Principal axes and moments of inertia in atomic units: | |
| 1 2 3 | |
| Eigenvalues -- 314.83009 314.83009 629.66017 | |
| X -0.27903 0.96028 0.00000 | |
| Y 0.96028 0.27903 0.00000 | |
| Z -0.00000 -0.00000 1.00000 | |
| This molecule is an oblate symmetric top. | |
| Rotational symmetry number 12. | |
| Rotational temperatures (Kelvin) 0.27511 0.27511 0.13756 | |
| Rotational constants (GHZ): 5.73243 5.73243 2.86621 | |
| Zero-point vibrational energy 263620.4 (Joules/Mol) | |
| 63.00678 (Kcal/Mol) | |
| Warning -- explicit consideration of 2 degrees of freedom as | |
| vibrations may cause significant error | |
| Vibrational temperatures: 595.52 595.52 898.19 898.19 994.06 | |
| (Kelvin) 1042.68 1248.11 1248.11 1423.38 1423.38 | |
| 1460.45 1467.10 1482.53 1527.30 1527.30 | |
| 1691.55 1725.77 1725.77 1922.39 1997.59 | |
| 2184.69 2184.69 2354.75 2354.75 4547.96 | |
| 4561.92 4561.92 4584.23 4584.23 4598.46 | |
| Zero-point correction= 0.100408 (Hartree/Particle) | |
| Thermal correction to Energy= 0.104789 | |
| Thermal correction to Enthalpy= 0.105733 | |
| Thermal correction to Gibbs Free Energy= 0.075305 | |
| Sum of electronic and zero-point Energies= -232.239594 | |
| Sum of electronic and thermal Energies= -232.235213 | |
| Sum of electronic and thermal Enthalpies= -232.234269 | |
| Sum of electronic and thermal Free Energies= -232.264697 | |
| E (Thermal) CV S | |
| KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin | |
| Total 65.756 17.100 64.041 | |
| Electronic 0.000 0.000 0.000 | |
| Translational 0.889 2.981 38.979 | |
| Rotational 0.889 2.981 20.699 | |
| Vibrational 63.978 11.139 4.362 | |
| Vibration 1 0.777 1.440 0.913 | |
| Vibration 2 0.777 1.440 0.913 | |
| Q Log10(Q) Ln(Q) | |
| Total Bot 0.230225D-34 -34.637847 -79.756589 | |
| Total V=0 0.351922D+12 11.546446 26.586675 | |
| Vib (Bot) 0.113991D-45 -45.943128 -105.787962 | |
| Vib (Bot) 1 0.426190D+00 -0.370396 -0.852869 | |
| Vib (Bot) 2 0.426190D+00 -0.370396 -0.852869 | |
| Vib (V=0) 0.174247D+01 0.241165 0.555303 | |
| Vib (V=0) 1 0.115699D+01 0.063330 0.145823 | |
| Vib (V=0) 2 0.115699D+01 0.063330 0.145823 | |
| Electronic 0.100000D+01 0.000000 0.000000 | |
| Translational 0.271012D+08 7.432988 17.115087 | |
| Rotational 0.745236D+04 3.872294 8.916286 | |
| ***** Axes restored to original set ***** | |
| ------------------------------------------------------------------- | |
| Center Atomic Forces (Hartrees/Bohr) | |
| Number Number X Y Z | |
| ------------------------------------------------------------------- | |
| 1 6 0.000000000 -0.000060073 0.000000000 | |
| 2 6 -0.000052024 -0.000030036 0.000000000 | |
| 3 6 -0.000052024 0.000030036 -0.000000000 | |
| 4 6 -0.000000000 0.000060073 -0.000000000 | |
| 5 6 0.000052024 0.000030036 -0.000000000 | |
| 6 6 0.000052024 -0.000030036 0.000000000 | |
| 7 1 -0.000000000 0.000018224 0.000000000 | |
| 8 1 0.000015783 0.000009112 0.000000000 | |
| 9 1 0.000015783 -0.000009112 -0.000000000 | |
| 10 1 0.000000000 -0.000018224 -0.000000000 | |
| 11 1 -0.000015783 -0.000009112 -0.000000000 | |
| 12 1 -0.000015783 0.000009112 0.000000000 | |
| ------------------------------------------------------------------- | |
| Cartesian Forces: Max 0.000060073 RMS 0.000025628 | |
| GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad | |
| Berny optimization. | |
| Search for a local minimum. | |
| Step number 1 out of a maximum of 2 | |
| All quantities printed in internal units (Hartrees-Bohrs-Radians) | |
| Second derivative matrix not updated -- analytic derivatives used. | |
| ITU= 0 | |
| Eigenvalues --- 0.01459 0.01459 0.02855 0.03240 0.05077 | |
| Eigenvalues --- 0.05077 0.05389 0.06376 0.06376 0.07793 | |
| Eigenvalues --- 0.07793 0.10440 0.10440 0.17780 0.19216 | |
| Eigenvalues --- 0.19904 0.19904 0.19963 0.29190 0.39114 | |
| Eigenvalues --- 0.39114 0.67499 0.67499 0.79307 0.95621 | |
| Eigenvalues --- 1.02526 1.09558 1.09558 1.26614 1.26614 | |
| Angle between quadratic step and forces= 36.54 degrees. | |
| ClnCor: largest displacement from symmetrization is 3.28D-13 for atom 9. | |
| Linear search not attempted -- first point. | |
| ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 9. | |
| B after Tr= 0.000000 0.000000 -0.000000 | |
| Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. | |
| Variable Old X -DE/DX Delta X Delta X Delta X New X | |
| (Linear) (Quad) (Total) | |
| X1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 | |
| Y1 2.62881 -0.00006 0.00000 -0.00008 -0.00008 2.62872 | |
| Z1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 | |
| X2 2.27661 -0.00005 0.00000 -0.00007 -0.00007 2.27654 | |
| Y2 1.31440 -0.00003 0.00000 -0.00004 -0.00004 1.31436 | |
| Z2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 | |
| X3 2.27661 -0.00005 0.00000 -0.00007 -0.00007 2.27654 | |
| Y3 -1.31440 0.00003 0.00000 0.00004 0.00004 -1.31436 | |
| Z3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 | |
| X4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 | |
| Y4 -2.62881 0.00006 0.00000 0.00008 0.00008 -2.62872 | |
| Z4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 | |
| X5 -2.27661 0.00005 0.00000 0.00007 0.00007 -2.27654 | |
| Y5 -1.31440 0.00003 0.00000 0.00004 0.00004 -1.31436 | |
| Z5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 | |
| X6 -2.27661 0.00005 0.00000 0.00007 0.00007 -2.27654 | |
| Y6 1.31440 -0.00003 0.00000 -0.00004 -0.00004 1.31436 | |
| Z6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 | |
| X7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 | |
| Y7 4.67386 0.00002 0.00000 -0.00003 -0.00003 4.67383 | |
| Z7 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 | |
| X8 4.04768 0.00002 0.00000 -0.00003 -0.00003 4.04766 | |
| Y8 2.33693 0.00001 0.00000 -0.00001 -0.00001 2.33692 | |
| Z8 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 | |
| X9 4.04768 0.00002 0.00000 -0.00003 -0.00003 4.04766 | |
| Y9 -2.33693 -0.00001 0.00000 0.00001 0.00001 -2.33692 | |
| Z9 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 | |
| X10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 | |
| Y10 -4.67386 -0.00002 0.00000 0.00003 0.00003 -4.67383 | |
| Z10 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 | |
| X11 -4.04768 -0.00002 0.00000 0.00003 0.00003 -4.04766 | |
| Y11 -2.33693 -0.00001 0.00000 0.00001 0.00001 -2.33692 | |
| Z11 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 | |
| X12 -4.04768 -0.00002 0.00000 0.00003 0.00003 -4.04766 | |
| Y12 2.33693 0.00001 0.00000 -0.00001 -0.00001 2.33692 | |
| Z12 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 | |
| Item Value Threshold Converged? | |
| Maximum Force 0.000060 0.000450 YES | |
| RMS Force 0.000026 0.000300 YES | |
| Maximum Displacement 0.000083 0.001800 YES | |
| RMS Displacement 0.000036 0.001200 YES | |
| Predicted change in Energy=-1.338264D-08 | |
| Optimization completed. | |
| -- Stationary point found. | |
| GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad | |
| Dipole is zero, so no output in dipole orientation. | |
| ---------------------------------------------------------------------- | |
| Electric dipole moment (input orientation): | |
| (Debye = 10**-18 statcoulomb cm , SI units = C m) | |
| (au) (Debye) (10**-30 SI) | |
| Tot 0.000000D+00 0.000000D+00 0.000000D+00 | |
| x 0.000000D+00 0.000000D+00 0.000000D+00 | |
| y 0.000000D+00 0.000000D+00 0.000000D+00 | |
| z 0.000000D+00 0.000000D+00 0.000000D+00 | |
| Dipole polarizability, Alpha (input orientation). | |
| (esu units = cm**3 , SI units = C**2 m**2 J**-1) | |
| Alpha(0;0): | |
| (au) (10**-24 esu) (10**-40 SI) | |
| iso 0.653480D+02 0.968357D+01 0.107744D+02 | |
| aniso 0.391939D+02 0.580793D+01 0.646220D+01 | |
| xx 0.784122D+02 0.116195D+02 0.129284D+02 | |
| yx 0.000000D+00 0.000000D+00 0.000000D+00 | |
| yy 0.784130D+02 0.116196D+02 0.129286D+02 | |
| zx 0.000000D+00 0.000000D+00 0.000000D+00 | |
| zy 0.000000D+00 0.000000D+00 0.000000D+00 | |
| zz 0.392187D+02 0.581162D+01 0.646629D+01 | |
| ---------------------------------------------------------------------- | |
| 1\1\GINC-C021\Freq\RB3LYP\def2TZVPP\C6H6\BXXUE\19-Apr-2020\0\\# B3LYP/ | |
| def2TZVPP freq\\benzene freq at B3LYP/def2TZVPP\\0,1\C,-0.0000002017,1 | |
| .391104,0.\C,1.2047313025,0.6955521746,0.\C,1.2047315041,-0.6955518254 | |
| ,0.\C,0.0000002017,-1.391104,0.\C,-1.2047313025,-0.6955521746,0.\C,-1. | |
| 2047315041,0.6955518254,0.\H,-0.0000003585,2.473302,0.\H,2.141942184,1 | |
| .2366513105,0.\H,2.1419425425,-1.2366506895,0.\H,0.0000003585,-2.47330 | |
| 2,0.\H,-2.141942184,-1.2366513105,0.\H,-2.1419425425,1.2366506895,0.\\ | |
| Version=ES64L-G16RevA.03\State=1-A1G\HF=-232.3400019\RMSD=3.436e-09\RM | |
| SF=2.563e-05\ZeroPoint=0.1004077\Thermal=0.1047887\Dipole=0.,0.,0.\Dip | |
| oleDeriv=-0.0607202,0.,0.,0.,0.1026667,0.,0.,0.,-0.1327205,0.0618197,0 | |
| .070746,0.,0.0707335,-0.019873,0.,0.,0.,-0.1327134,0.0618197,-0.070746 | |
| ,0.,-0.0707335,-0.0198731,0.,0.,0.,-0.1327134,-0.0607202,0.,0.,0.,0.10 | |
| 26667,0.,0.,0.,-0.1327205,0.0618197,0.070746,0.,0.0707335,-0.019873,0. | |
| ,0.,0.,-0.1327134,0.0618197,-0.070746,0.,-0.0707335,-0.0198731,0.,0.,0 | |
| .,-0.1327134,0.0647758,0.,0.,0.,-0.1067286,0.,0.,0.,0.1327051,-0.06384 | |
| 99,-0.0742651,0.,-0.0742634,0.0219017,0.,0.,0.,0.1327096,-0.0638499,0. | |
| 0742651,0.,0.0742633,0.0219017,0.,0.,0.,0.1327096,0.0647758,0.,0.,0.,- | |
| 0.1067286,0.,0.,0.,0.1327051,-0.0638499,-0.0742651,0.,-0.0742634,0.021 | |
| 9017,0.,0.,0.,0.1327096,-0.0638499,0.0742651,0.,0.0742633,0.0219017,0. | |
| ,0.,0.,0.1327096\Polar=78.4121605,0.,78.4130271,0.,0.,39.2187277\Quadr | |
| upole=1.8699128,1.8699128,-3.7398255,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1) | |
| ]\NImag=0\\0.65649544,-0.00000001,0.73856081,0.,0.,0.13661471,-0.27985 | |
| 978,0.11868617,0.,0.71804445,0.05406201,-0.18012350,0.,0.03553535,0.67 | |
| 701179,0.,0.,-0.06428988,0.,0.,0.13661471,0.03407949,0.03034151,0.,-0. | |
| 13025541,0.03231211,0.,0.71804447,0.07748948,-0.02817672,0.,-0.0323120 | |
| 5,-0.32972787,0.,-0.03553534,0.67701177,0.,0.,0.00811105,0.,0.,-0.0642 | |
| 8988,0.,0.,0.13661471,-0.06896267,0.,0.,0.03407952,-0.07748947,0.,-0.2 | |
| 7985973,-0.05406204,0.,0.65649544,0.,-0.00041746,0.,-0.03034149,-0.028 | |
| 17675,0.,-0.11868620,-0.18012355,0.,-0.00000001,0.73856081,0.,0.,-0.00 | |
| 746148,0.,0.,0.00811105,0.,0.,-0.06428988,0.,0.,0.13661471,0.03407952, | |
| -0.03034149,0.,-0.01755377,0.02968095,0.,-0.05930486,-0.02357400,0.,-0 | |
| .27985978,0.11868617,0.,0.71804445,-0.07748947,-0.02817675,0.,0.029680 | |
| 95,-0.05182636,0.,0.02357397,0.06520763,0.,0.05406201,-0.18012350,0.,0 | |
| .03553535,0.67701179,0.,0.,0.00811105,0.,0.,-0.00746148,0.,0.,0.008111 | |
| 05,0.,0.,-0.06428988,0.,0.,0.13661471,-0.27985973,-0.11868620,0.,-0.05 | |
| 930486,0.02357397,0.,-0.01755376,-0.02968094,0.,0.03407949,0.03034151, | |
| 0.,-0.13025541,0.03231211,0.,0.71804447,-0.05406204,-0.18012355,0.,-0. | |
| 02357400,0.06520763,0.,-0.02968094,-0.05182638,0.,0.07748948,-0.028176 | |
| 72,0.,-0.03231205,-0.32972787,0.,-0.03553534,0.67701177,0.,0.,-0.06428 | |
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| ,0.,0.,-0.00404132,0.,0.,0.02569499\\0.,0.00006007,0.,0.00005202,0.000 | |
| 03004,0.,0.00005202,-0.00003004,0.,0.,-0.00006007,0.,-0.00005202,-0.00 | |
| 003004,0.,-0.00005202,0.00003004,0.,0.,-0.00001822,0.,-0.00001578,-0.0 | |
| 0000911,0.,-0.00001578,0.00000911,0.,0.,0.00001822,0.,0.00001578,0.000 | |
| 00911,0.,0.00001578,-0.00000911,0.\\\@ | |
| I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, | |
| FOR I INTEND TO GO IN HARM'S WAY. | |
| -- JOHN PAUL JONES, USN 1747-1792 | |
| Job cpu time: 0 days 0 hours 12 minutes 25.7 seconds. | |
| Elapsed time: 0 days 0 hours 0 minutes 43.6 seconds. | |
| File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 | |
| Normal termination of Gaussian 16 at Sun Apr 19 17:33:50 2020. |
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