Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/ax3-run/10058543/Gau-300407.inp" -scrdir="/rds/general/user/rzepa/home/ax3-run/10058543/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 300408. 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 25-Aug-2019 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/rds/general/ephemeral/tmpdir/pbs.491510.pbs/rwf %NoSave ---------------------------------------------------------------------- # MP2(FC)/def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine) scf=co nver=10 ---------------------------------------------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=9,25=1,27=14,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=10,38=5,87=14/2; 8/6=4,10=1,87=14/1; 9/15=2,16=-3,87=14/6; 10/5=1,87=14/2; 6/7=2,8=2,9=2,10=2,87=14/1; 7/12=2,87=14/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=9,25=1,27=14,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,87=14/2; 8/6=4,10=1,87=14/1; 9/15=2,16=-3,87=14/6; 10/5=1,87=14/2; 7/12=2,87=14/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,87=14/1; 99//99; ------- c18.mol ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53406 3.01997 0. C -1.34834 3.70454 0. C -3.41412 1.97115 0. C 0. 3.94229 0. C -3.8824 0.68457 0. C 1.34834 3.70454 0. C -3.8824 -0.68457 0. C 2.53406 3.01997 0. C -3.41412 -1.97115 0. C 3.41412 1.97115 0. C -2.53406 -3.01997 0. C 3.8824 0.68457 0. C -1.34834 -3.70454 0. C 3.8824 -0.68457 0. C 0. -3.94229 0. C 3.41412 -1.97115 0. C 1.34834 -3.70454 0. C 2.53406 -3.01997 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3691 estimate D2E/DX2 ! ! R2 R(1,3) 1.3691 estimate D2E/DX2 ! ! R3 R(2,4) 1.3691 estimate D2E/DX2 ! ! R4 R(3,5) 1.3691 estimate D2E/DX2 ! ! R5 R(4,6) 1.3691 estimate D2E/DX2 ! ! R6 R(5,7) 1.3691 estimate D2E/DX2 ! ! R7 R(6,8) 1.3691 estimate D2E/DX2 ! ! R8 R(7,9) 1.3691 estimate D2E/DX2 ! ! R9 R(8,10) 1.3691 estimate D2E/DX2 ! ! R10 R(9,11) 1.3691 estimate D2E/DX2 ! ! R11 R(10,12) 1.3691 estimate D2E/DX2 ! ! R12 R(11,13) 1.3691 estimate D2E/DX2 ! ! R13 R(12,14) 1.3691 estimate D2E/DX2 ! ! R14 R(13,15) 1.3691 estimate D2E/DX2 ! ! R15 R(14,16) 1.3691 estimate D2E/DX2 ! ! R16 R(15,17) 1.3691 estimate D2E/DX2 ! ! R17 R(16,18) 1.3691 estimate D2E/DX2 ! ! R18 R(17,18) 1.3691 estimate D2E/DX2 ! ! A1 A(2,1,3) 160.0 estimate D2E/DX2 ! ! A2 A(1,2,4) 160.0 estimate D2E/DX2 ! ! A3 A(1,3,5) 160.0 estimate D2E/DX2 ! ! A4 A(2,4,6) 160.0 estimate D2E/DX2 ! ! A5 A(3,5,7) 160.0 estimate D2E/DX2 ! ! A6 A(4,6,8) 160.0 estimate D2E/DX2 ! ! A7 A(5,7,9) 160.0 estimate D2E/DX2 ! ! A8 A(6,8,10) 160.0 estimate D2E/DX2 ! ! A9 A(7,9,11) 160.0 estimate D2E/DX2 ! ! A10 A(8,10,12) 160.0 estimate D2E/DX2 ! ! A11 A(9,11,13) 160.0 estimate D2E/DX2 ! ! A12 A(10,12,14) 160.0 estimate D2E/DX2 ! ! A13 A(11,13,15) 160.0 estimate D2E/DX2 ! ! A14 A(12,14,16) 160.0 estimate D2E/DX2 ! ! A15 A(13,15,17) 160.0 estimate D2E/DX2 ! ! A16 A(14,16,18) 160.0 estimate D2E/DX2 ! ! A17 A(15,17,18) 160.0 estimate D2E/DX2 ! ! A18 A(16,18,17) 160.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D4 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,4,6,8) 0.0 estimate D2E/DX2 ! ! D6 D(3,5,7,9) 0.0 estimate D2E/DX2 ! ! D7 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D8 D(5,7,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(6,8,10,12) 0.0 estimate D2E/DX2 ! ! D10 D(7,9,11,13) 0.0 estimate D2E/DX2 ! ! D11 D(8,10,12,14) 0.0 estimate D2E/DX2 ! ! D12 D(9,11,13,15) 0.0 estimate D2E/DX2 ! ! D13 D(10,12,14,16) 0.0 estimate D2E/DX2 ! ! D14 D(11,13,15,17) 0.0 estimate D2E/DX2 ! ! D15 D(12,14,16,18) 0.0 estimate D2E/DX2 ! ! D16 D(13,15,17,18) 0.0 estimate D2E/DX2 ! ! D17 D(14,16,18,17) 0.0 estimate D2E/DX2 ! ! D18 D(15,17,18,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 64 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534056 3.019970 0.000000 2 6 0 -1.348343 3.704541 0.000000 3 6 0 -3.414124 1.971145 0.000000 4 6 0 0.000000 3.942291 0.000000 5 6 0 -3.882398 0.684572 0.000000 6 6 0 1.348343 3.704541 0.000000 7 6 0 -3.882398 -0.684572 0.000000 8 6 0 2.534056 3.019970 0.000000 9 6 0 -3.414124 -1.971145 0.000000 10 6 0 3.414124 1.971145 0.000000 11 6 0 -2.534056 -3.019970 0.000000 12 6 0 3.882398 0.684572 0.000000 13 6 0 -1.348343 -3.704541 0.000000 14 6 0 3.882398 -0.684572 0.000000 15 6 0 0.000000 -3.942291 0.000000 16 6 0 3.414124 -1.971145 0.000000 17 6 0 1.348343 -3.704541 0.000000 18 6 0 2.534056 -3.019970 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369143 0.000000 3 C 1.369143 2.696686 0.000000 4 C 2.696686 1.369143 3.942291 0.000000 5 C 2.696686 3.942291 1.369143 5.068111 0.000000 6 C 3.942291 2.696686 5.068111 1.369143 6.039940 7 C 3.942291 5.068111 2.696686 6.039940 1.369143 8 C 5.068111 3.942291 6.039940 2.696686 6.828248 9 C 5.068111 6.039940 3.942291 6.828248 2.696686 10 C 6.039940 5.068111 6.828248 3.942291 7.409083 11 C 6.039940 6.828248 5.068111 7.409083 3.942291 12 C 6.828248 6.039940 7.409083 5.068111 7.764797 13 C 6.828248 7.409083 6.039940 7.764797 5.068111 14 C 7.409083 6.828248 7.764797 6.039940 7.884581 15 C 7.409083 7.764797 6.828248 7.884581 6.039940 16 C 7.764797 7.409083 7.884581 6.828248 7.764797 17 C 7.764797 7.884581 7.409083 7.764797 6.828248 18 C 7.884581 7.764797 7.764797 7.409083 7.409083 6 7 8 9 10 6 C 0.000000 7 C 6.828248 0.000000 8 C 1.369143 7.409083 0.000000 9 C 7.409083 1.369143 7.764797 0.000000 10 C 2.696686 7.764797 1.369143 7.884581 0.000000 11 C 7.764797 2.696686 7.884581 1.369143 7.764797 12 C 3.942291 7.884581 2.696686 7.764797 1.369143 13 C 7.884581 3.942291 7.764797 2.696686 7.409083 14 C 5.068111 7.764797 3.942291 7.409083 2.696686 15 C 7.764797 5.068111 7.409083 3.942291 6.828248 16 C 6.039940 7.409083 5.068111 6.828248 3.942291 17 C 7.409083 6.039940 6.828248 5.068111 6.039940 18 C 6.828248 6.828248 6.039940 6.039940 5.068111 11 12 13 14 15 11 C 0.000000 12 C 7.409083 0.000000 13 C 1.369143 6.828248 0.000000 14 C 6.828248 1.369143 6.039940 0.000000 15 C 2.696686 6.039940 1.369143 5.068111 0.000000 16 C 6.039940 2.696686 5.068111 1.369143 3.942291 17 C 3.942291 5.068111 2.696686 3.942291 1.369143 18 C 5.068111 3.942291 3.942291 2.696686 2.696686 16 17 18 16 C 0.000000 17 C 2.696686 0.000000 18 C 1.369143 1.369143 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 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 3.942291 0.000000 2 6 0 1.348343 3.704541 0.000000 3 6 0 -1.348343 3.704541 0.000000 4 6 0 2.534056 3.019970 0.000000 5 6 0 -2.534056 3.019970 0.000000 6 6 0 3.414124 1.971145 0.000000 7 6 0 -3.414124 1.971145 0.000000 8 6 0 3.882398 0.684572 0.000000 9 6 0 -3.882398 0.684572 0.000000 10 6 0 3.882398 -0.684572 0.000000 11 6 0 -3.882398 -0.684572 0.000000 12 6 0 3.414124 -1.971145 0.000000 13 6 0 -3.414124 -1.971145 0.000000 14 6 0 2.534056 -3.019970 0.000000 15 6 0 -2.534056 -3.019970 0.000000 16 6 0 1.348343 -3.704541 0.000000 17 6 0 -1.348343 -3.704541 0.000000 18 6 0 -0.000000 -3.942291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010899 0.3010899 0.1505449 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.4347006652 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16426 LenP2D= 36855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 4.84D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 1.31D-07 NBFU= 98 90 43 47 43 47 98 91 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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: Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RHF) = -680.861579965 A.U. after 13 cycles NFock= 13 Conv=0.10D-10 -V/T= 2.0097 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.91096381D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 64 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2991403711D+00 E2= -0.4482027131D+00 alpha-beta T2 = 0.1126600858D+01 E2= -0.2122127413D+01 beta-beta T2 = 0.2991403711D+00 E2= -0.4482027131D+00 ANorm= 0.1650721539D+01 E2 = -0.3018532840D+01 EUMP2 = -0.68388011280459D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.10D-03 Max=1.53D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.33D-04 Max=2.37D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.46D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-06 Max=9.21D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.45D-08 Max=1.29D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-09 Max=8.92D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-11 Max=7.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.35879 -11.35871 -11.35871 -11.35848 -11.35848 Alpha occ. eigenvalues -- -11.35813 -11.35813 -11.35768 -11.35768 -11.35718 Alpha occ. eigenvalues -- -11.35718 -11.35672 -11.35672 -11.35635 -11.35635 Alpha occ. eigenvalues -- -11.35611 -11.35611 -11.35602 -1.13796 -1.12889 Alpha occ. eigenvalues -- -1.12889 -1.10217 -1.10217 -1.05937 -1.05937 Alpha occ. eigenvalues -- -1.00314 -1.00314 -0.93752 -0.93752 -0.86984 Alpha occ. eigenvalues -- -0.86984 -0.80725 -0.80725 -0.76066 -0.76066 Alpha occ. eigenvalues -- -0.74297 -0.55225 -0.55133 -0.53689 -0.53689 Alpha occ. eigenvalues -- -0.53645 -0.53645 -0.49100 -0.49100 -0.49018 Alpha occ. eigenvalues -- -0.49018 -0.41170 -0.41170 -0.40916 -0.40916 Alpha occ. eigenvalues -- -0.28862 -0.28862 -0.28485 -0.28485 Alpha virt. eigenvalues -- -0.06654 -0.06654 -0.06640 -0.06640 0.06937 Alpha virt. eigenvalues -- 0.06937 0.08714 0.08714 0.11887 0.11887 Alpha virt. eigenvalues -- 0.14512 0.14766 0.14766 0.15215 0.15215 Alpha virt. eigenvalues -- 0.15401 0.15401 0.16940 0.19420 0.19420 Alpha virt. eigenvalues -- 0.22526 0.22526 0.25636 0.25636 0.28361 Alpha virt. eigenvalues -- 0.28695 0.29936 0.29936 0.30542 0.30542 Alpha virt. eigenvalues -- 0.33093 0.33093 0.33220 0.33220 0.34715 Alpha virt. eigenvalues -- 0.34715 0.36389 0.36389 0.37773 0.37773 Alpha virt. eigenvalues -- 0.39548 0.39548 0.40191 0.40191 0.40898 Alpha virt. eigenvalues -- 0.43024 0.43024 0.43804 0.43804 0.44423 Alpha virt. eigenvalues -- 0.44423 0.45595 0.45595 0.48760 0.48760 Alpha virt. eigenvalues -- 0.48979 0.48979 0.49861 0.49861 0.50549 Alpha virt. eigenvalues -- 0.50549 0.52074 0.52981 0.52981 0.54851 Alpha virt. eigenvalues -- 0.54851 0.55371 0.56128 0.56128 0.56351 Alpha virt. eigenvalues -- 0.56351 0.60341 0.60341 0.61036 0.61120 Alpha virt. eigenvalues -- 0.61120 0.63492 0.63519 0.64349 0.64349 Alpha virt. eigenvalues -- 0.64671 0.64671 0.64678 0.64678 0.66252 Alpha virt. eigenvalues -- 0.66252 0.67684 0.67684 0.68290 0.68290 Alpha virt. eigenvalues -- 0.68704 0.68704 0.68799 0.68799 0.71802 Alpha virt. eigenvalues -- 0.71802 0.72170 0.72170 0.73896 0.74667 Alpha virt. eigenvalues -- 0.74667 0.76859 0.76859 0.79365 0.79365 Alpha virt. eigenvalues -- 0.79597 0.79597 0.81239 0.81239 0.81813 Alpha virt. eigenvalues -- 0.81813 0.83964 0.83964 0.86740 0.86861 Alpha virt. eigenvalues -- 0.86861 0.89291 0.89291 0.92381 0.92381 Alpha virt. eigenvalues -- 0.94198 0.95388 0.95388 0.96094 0.96094 Alpha virt. eigenvalues -- 1.00179 1.04194 1.04194 1.05170 1.05992 Alpha virt. eigenvalues -- 1.05992 1.09339 1.09339 1.10209 1.10209 Alpha virt. eigenvalues -- 1.10725 1.10725 1.19560 1.19560 1.20077 Alpha virt. eigenvalues -- 1.20077 1.23363 1.23363 1.28078 1.28411 Alpha virt. eigenvalues -- 1.28411 1.28775 1.28775 1.35323 1.35323 Alpha virt. eigenvalues -- 1.38504 1.38504 1.43816 1.43816 1.45680 Alpha virt. eigenvalues -- 1.45680 1.46862 1.46862 1.47447 1.47447 Alpha virt. eigenvalues -- 1.51735 1.52611 1.53775 1.53775 1.54843 Alpha virt. eigenvalues -- 1.54843 1.61067 1.61067 1.61208 1.61208 Alpha virt. eigenvalues -- 1.61522 1.61522 1.62239 1.62882 1.62882 Alpha virt. eigenvalues -- 1.63055 1.63068 1.63068 1.63957 1.63957 Alpha virt. eigenvalues -- 1.66107 1.66107 1.66360 1.66360 1.67218 Alpha virt. eigenvalues -- 1.67218 1.69222 1.69222 1.70702 1.70702 Alpha virt. eigenvalues -- 1.72591 1.72591 1.76130 1.76130 1.82392 Alpha virt. eigenvalues -- 1.82392 1.83197 1.83197 1.85687 1.85687 Alpha virt. eigenvalues -- 1.87567 1.87567 1.91836 1.91891 1.91891 Alpha virt. eigenvalues -- 1.92510 1.92510 1.92703 1.92703 1.94474 Alpha virt. eigenvalues -- 1.94474 1.96381 1.96383 1.96383 1.96476 Alpha virt. eigenvalues -- 1.96476 1.97339 1.97339 1.98746 1.98746 Alpha virt. eigenvalues -- 2.01873 2.01873 2.03829 2.03829 2.07268 Alpha virt. eigenvalues -- 2.17255 2.17255 2.24275 2.24275 2.25023 Alpha virt. eigenvalues -- 2.25023 2.25239 2.25239 2.31287 2.35250 Alpha virt. eigenvalues -- 2.36043 2.36043 2.39584 2.49397 2.51178 Alpha virt. eigenvalues -- 2.52456 2.52456 2.54913 2.54913 2.57720 Alpha virt. eigenvalues -- 2.57720 2.57722 2.57722 2.61168 2.61168 Alpha virt. eigenvalues -- 2.66421 2.66446 2.67805 2.67805 2.68001 Alpha virt. eigenvalues -- 2.68001 2.71632 2.71632 2.71877 2.71877 Alpha virt. eigenvalues -- 2.71939 2.71939 2.72446 2.73520 2.73520 Alpha virt. eigenvalues -- 2.76213 2.76213 2.76915 2.76915 2.77909 Alpha virt. eigenvalues -- 2.77909 2.78329 2.78329 2.85078 2.85078 Alpha virt. eigenvalues -- 2.86379 2.86379 2.87316 2.87316 2.88704 Alpha virt. eigenvalues -- 2.88704 2.90058 2.90058 2.92344 2.92344 Alpha virt. eigenvalues -- 2.93720 2.93720 2.99577 3.03125 3.03125 Alpha virt. eigenvalues -- 3.06764 3.07438 3.07438 3.08555 3.08555 Alpha virt. eigenvalues -- 3.08607 3.08607 3.10168 3.10168 3.10596 Alpha virt. eigenvalues -- 3.10596 3.10682 3.10682 3.10899 3.10899 Alpha virt. eigenvalues -- 3.10909 3.10909 3.11579 3.11579 3.12197 Alpha virt. eigenvalues -- 3.12197 3.12636 3.13895 3.13895 3.14612 Alpha virt. eigenvalues -- 3.14612 3.15599 3.15599 3.15788 3.17440 Alpha virt. eigenvalues -- 3.17440 3.17655 3.17655 3.18244 3.18244 Alpha virt. eigenvalues -- 3.23319 3.23319 3.24422 3.24422 3.25164 Alpha virt. eigenvalues -- 3.25164 3.25228 3.26015 3.26015 3.26032 Alpha virt. eigenvalues -- 3.26032 3.27466 3.27466 3.28313 3.28313 Alpha virt. eigenvalues -- 3.29697 3.29697 3.33936 3.33936 3.35840 Alpha virt. eigenvalues -- 3.35840 3.35986 3.36272 3.36798 3.37675 Alpha virt. eigenvalues -- 3.37675 3.40587 3.40587 3.42456 3.42456 Alpha virt. eigenvalues -- 3.44114 3.44114 3.44129 3.44129 3.45479 Alpha virt. eigenvalues -- 3.45479 3.46892 3.46892 3.47351 3.47351 Alpha virt. eigenvalues -- 3.49338 3.49338 3.49499 3.49499 3.51110 Alpha virt. eigenvalues -- 3.51110 3.54605 3.54605 3.58534 3.58534 Alpha virt. eigenvalues -- 3.59176 3.59176 3.59404 3.59404 3.60355 Alpha virt. eigenvalues -- 3.60355 3.60519 3.60519 3.65021 3.65661 Alpha virt. eigenvalues -- 3.65661 3.66411 3.66411 3.68575 3.68575 Alpha virt. eigenvalues -- 3.70325 3.70325 3.71027 3.72150 3.72150 Alpha virt. eigenvalues -- 3.74950 3.74950 3.79572 3.79572 3.82738 Alpha virt. eigenvalues -- 3.82738 3.86047 3.86047 3.90724 3.91365 Alpha virt. eigenvalues -- 3.91365 3.98592 4.02818 4.02818 4.06059 Alpha virt. eigenvalues -- 4.06059 4.06476 4.10493 4.10493 4.19674 Alpha virt. eigenvalues -- 4.19674 4.20456 4.20456 4.22634 4.23416 Alpha virt. eigenvalues -- 4.23416 4.23577 4.23577 4.24187 4.24187 Alpha virt. eigenvalues -- 4.31922 4.35167 4.35167 4.47037 4.47037 Alpha virt. eigenvalues -- 4.53169 4.53169 4.53181 4.53181 4.76414 Alpha virt. eigenvalues -- 4.76414 4.79874 4.79874 4.83818 4.83818 Alpha virt. eigenvalues -- 4.85539 4.88488 4.88488 4.91638 4.94584 Alpha virt. eigenvalues -- 4.94742 4.94742 4.99787 5.04982 5.04982 Alpha virt. eigenvalues -- 5.13375 5.13375 5.22021 5.22021 5.24099 Alpha virt. eigenvalues -- 5.24099 5.36379 5.36379 5.36580 5.36580 Alpha virt. eigenvalues -- 5.46628 5.46628 5.49398 5.49398 5.54443 Alpha virt. eigenvalues -- 5.54443 5.57534 5.57534 5.59578 5.61443 Alpha virt. eigenvalues -- 5.61443 5.64885 5.64885 5.68100 5.69185 Alpha virt. eigenvalues -- 5.69185 5.93424 5.93424 5.93736 5.93736 Alpha virt. eigenvalues -- 6.12938 6.12938 6.13832 6.13832 6.37591 Alpha virt. eigenvalues -- 23.24882 23.55935 23.55935 23.92418 23.92418 Alpha virt. eigenvalues -- 24.36580 24.36580 24.48814 24.48814 24.52733 Alpha virt. eigenvalues -- 24.52733 24.66807 24.66807 24.68122 24.68122 Alpha virt. eigenvalues -- 24.71124 24.71124 25.28288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868214 0.609413 0.609413 -0.053508 -0.053508 0.009604 2 C 0.609413 4.868214 -0.053508 0.609413 0.009604 -0.053508 3 C 0.609413 -0.053508 4.868214 0.009604 0.609413 0.000455 4 C -0.053508 0.609413 0.009604 4.868214 0.000455 0.609413 5 C -0.053508 0.009604 0.609413 0.000455 4.868214 -0.000096 6 C 0.009604 -0.053508 0.000455 0.609413 -0.000096 4.868214 7 C 0.009604 0.000455 -0.053508 -0.000096 0.609413 0.000024 8 C 0.000455 0.009604 -0.000096 -0.053508 0.000024 0.609413 9 C 0.000455 -0.000096 0.009604 0.000024 -0.053508 0.000002 10 C -0.000096 0.000455 0.000024 0.009604 0.000002 -0.053508 11 C -0.000096 0.000024 0.000455 0.000002 0.009604 -0.000001 12 C 0.000024 -0.000096 0.000002 0.000455 -0.000001 0.009604 13 C 0.000024 0.000002 -0.000096 -0.000001 0.000455 0.000002 14 C 0.000002 0.000024 -0.000001 -0.000096 0.000002 0.000455 15 C 0.000002 -0.000001 0.000024 0.000002 -0.000096 -0.000001 16 C -0.000001 0.000002 0.000002 0.000024 -0.000001 -0.000096 17 C -0.000001 0.000002 0.000002 -0.000001 0.000024 0.000002 18 C 0.000002 -0.000001 -0.000001 0.000002 0.000002 0.000024 7 8 9 10 11 12 1 C 0.009604 0.000455 0.000455 -0.000096 -0.000096 0.000024 2 C 0.000455 0.009604 -0.000096 0.000455 0.000024 -0.000096 3 C -0.053508 -0.000096 0.009604 0.000024 0.000455 0.000002 4 C -0.000096 -0.053508 0.000024 0.009604 0.000002 0.000455 5 C 0.609413 0.000024 -0.053508 0.000002 0.009604 -0.000001 6 C 0.000024 0.609413 0.000002 -0.053508 -0.000001 0.009604 7 C 4.868214 0.000002 0.609413 -0.000001 -0.053508 0.000002 8 C 0.000002 4.868214 -0.000001 0.609413 0.000002 -0.053508 9 C 0.609413 -0.000001 4.868214 0.000002 0.609413 -0.000001 10 C -0.000001 0.609413 0.000002 4.868214 -0.000001 0.609413 11 C -0.053508 0.000002 0.609413 -0.000001 4.868214 0.000002 12 C 0.000002 -0.053508 -0.000001 0.609413 0.000002 4.868214 13 C 0.009604 -0.000001 -0.053508 0.000002 0.609413 0.000024 14 C -0.000001 0.009604 0.000002 -0.053508 0.000024 0.609413 15 C 0.000455 0.000002 0.009604 0.000024 -0.053508 -0.000096 16 C 0.000002 0.000455 0.000024 0.009604 -0.000096 -0.053508 17 C -0.000096 0.000024 0.000455 -0.000096 0.009604 0.000455 18 C 0.000024 -0.000096 -0.000096 0.000455 0.000455 0.009604 13 14 15 16 17 18 1 C 0.000024 0.000002 0.000002 -0.000001 -0.000001 0.000002 2 C 0.000002 0.000024 -0.000001 0.000002 0.000002 -0.000001 3 C -0.000096 -0.000001 0.000024 0.000002 0.000002 -0.000001 4 C -0.000001 -0.000096 0.000002 0.000024 -0.000001 0.000002 5 C 0.000455 0.000002 -0.000096 -0.000001 0.000024 0.000002 6 C 0.000002 0.000455 -0.000001 -0.000096 0.000002 0.000024 7 C 0.009604 -0.000001 0.000455 0.000002 -0.000096 0.000024 8 C -0.000001 0.009604 0.000002 0.000455 0.000024 -0.000096 9 C -0.053508 0.000002 0.009604 0.000024 0.000455 -0.000096 10 C 0.000002 -0.053508 0.000024 0.009604 -0.000096 0.000455 11 C 0.609413 0.000024 -0.053508 -0.000096 0.009604 0.000455 12 C 0.000024 0.609413 -0.000096 -0.053508 0.000455 0.009604 13 C 4.868214 -0.000096 0.609413 0.000455 -0.053508 0.009604 14 C -0.000096 4.868214 0.000455 0.609413 0.009604 -0.053508 15 C 0.609413 0.000455 4.868214 0.009604 0.609413 -0.053508 16 C 0.000455 0.609413 0.009604 4.868214 -0.053508 0.609413 17 C -0.053508 0.009604 0.609413 -0.053508 4.868214 0.609413 18 C 0.009604 -0.053508 -0.053508 0.609413 0.609413 4.868214 Mulliken charges: 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 Electronic spatial extent (au): = 6226.8855 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= -102.9963 YY= -102.9963 ZZ= -107.2087 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4041 YY= 1.4041 ZZ= -2.8083 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= -5051.4885 YYYY= -5051.4885 ZZZZ= -131.5191 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1683.8295 XXZZ= -883.1318 YYZZ= -883.1318 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.514347006652D+02 E-N=-3.079623156719D+03 KE= 6.743375116137D+02 Symmetry AG KE= 1.830898108878D+02 Symmetry B1G KE= 1.458604653416D+02 Symmetry B2G KE= 4.120271349874D+00 Symmetry B3G KE= 4.120271349874D+00 Symmetry AU KE= 4.315978857794D+00 Symmetry B1U KE= 6.274362090106D+00 Symmetry B2U KE= 1.777126784928D+02 Symmetry B3U KE= 1.488436732438D+02 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16426 LenP2D= 36855. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020109334 -0.023965371 0.000000000 2 6 0.010699945 -0.029397879 0.000000000 3 6 0.027093233 -0.015642277 0.000000000 4 6 0.000000006 -0.031284565 0.000000000 5 6 0.030809282 -0.005432513 0.000000000 6 6 -0.010699953 -0.029397876 0.000000000 7 6 0.030809284 0.005432509 0.000000000 8 6 -0.020109329 -0.023965373 0.000000000 9 6 0.027093234 0.015642280 0.000000000 10 6 -0.027093234 -0.015642280 0.000000000 11 6 0.020109329 0.023965373 0.000000000 12 6 -0.030809284 -0.005432509 0.000000000 13 6 0.010699953 0.029397876 0.000000000 14 6 -0.030809282 0.005432513 0.000000000 15 6 -0.000000006 0.031284565 0.000000000 16 6 -0.027093233 0.015642277 -0.000000000 17 6 -0.010699945 0.029397879 0.000000000 18 6 -0.020109334 0.023965371 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031284565 RMS 0.018062153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090080326 RMS 0.052007898 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50679 0.50679 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 RFO step: Lambda=-2.04125618D-01 EMin= 2.49693242D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.11755041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.20D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R2 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R3 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R4 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R5 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R6 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R7 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R8 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R9 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R10 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R11 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R12 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R13 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R14 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R15 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R16 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R17 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 R18 2.58731 -0.09008 0.00000 -0.07071 -0.07071 2.51659 A1 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A2 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A3 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A4 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A5 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A6 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A7 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A8 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A9 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A10 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A11 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A12 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A13 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A14 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A15 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A16 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A17 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A18 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.090080 0.000450 NO RMS Force 0.052008 0.000300 NO Maximum Displacement 0.203603 0.001800 NO RMS Displacement 0.117550 0.001200 NO Predicted change in Energy=-9.163982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464800 2.937435 0.000000 2 6 0 -1.311493 3.603297 0.000000 3 6 0 -3.320816 1.917274 0.000000 4 6 0 -0.000000 3.834548 0.000000 5 6 0 -3.776293 0.665862 0.000000 6 6 0 1.311493 3.603297 0.000000 7 6 0 -3.776293 -0.665862 0.000000 8 6 0 2.464800 2.937435 0.000000 9 6 0 -3.320816 -1.917274 0.000000 10 6 0 3.320816 1.917274 0.000000 11 6 0 -2.464800 -2.937435 0.000000 12 6 0 3.776293 0.665862 0.000000 13 6 0 -1.311493 -3.603297 0.000000 14 6 0 3.776293 -0.665862 0.000000 15 6 0 0.000000 -3.834548 0.000000 16 6 0 3.320816 -1.917274 0.000000 17 6 0 1.311493 -3.603297 0.000000 18 6 0 2.464800 -2.937435 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331725 0.000000 3 C 1.331725 2.622986 0.000000 4 C 2.622986 1.331725 3.834548 0.000000 5 C 2.622986 3.834548 1.331725 4.929600 0.000000 6 C 3.834548 2.622986 4.929600 1.331725 5.874869 7 C 3.834548 4.929600 2.622986 5.874869 1.331725 8 C 4.929600 3.834548 5.874869 2.622986 6.641633 9 C 4.929600 5.874869 3.834548 6.641633 2.622986 10 C 5.874869 4.929600 6.641633 3.834548 7.206594 11 C 5.874869 6.641633 4.929600 7.206594 3.834548 12 C 6.641633 5.874869 7.206594 4.929600 7.552586 13 C 6.641633 7.206594 5.874869 7.552586 4.929600 14 C 7.206594 6.641633 7.552586 5.874869 7.669097 15 C 7.206594 7.552586 6.641633 7.669097 5.874869 16 C 7.552586 7.206594 7.669097 6.641633 7.552586 17 C 7.552586 7.669097 7.206594 7.552586 6.641633 18 C 7.669097 7.552586 7.552586 7.206594 7.206594 6 7 8 9 10 6 C 0.000000 7 C 6.641633 0.000000 8 C 1.331725 7.206594 0.000000 9 C 7.206594 1.331725 7.552586 0.000000 10 C 2.622986 7.552586 1.331725 7.669097 0.000000 11 C 7.552586 2.622986 7.669097 1.331725 7.552586 12 C 3.834548 7.669097 2.622986 7.552586 1.331725 13 C 7.669097 3.834548 7.552586 2.622986 7.206594 14 C 4.929600 7.552586 3.834548 7.206594 2.622986 15 C 7.552586 4.929600 7.206594 3.834548 6.641633 16 C 5.874869 7.206594 4.929600 6.641633 3.834548 17 C 7.206594 5.874869 6.641633 4.929600 5.874869 18 C 6.641633 6.641633 5.874869 5.874869 4.929600 11 12 13 14 15 11 C 0.000000 12 C 7.206594 0.000000 13 C 1.331725 6.641633 0.000000 14 C 6.641633 1.331725 5.874869 0.000000 15 C 2.622986 5.874869 1.331725 4.929600 0.000000 16 C 5.874869 2.622986 4.929600 1.331725 3.834548 17 C 3.834548 4.929600 2.622986 3.834548 1.331725 18 C 4.929600 3.834548 3.834548 2.622986 2.622986 16 17 18 16 C 0.000000 17 C 2.622986 0.000000 18 C 1.331725 1.331725 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 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 3.834548 0.000000 2 6 0 1.311493 3.603297 0.000000 3 6 0 -1.311493 3.603297 0.000000 4 6 0 2.464800 2.937435 0.000000 5 6 0 -2.464800 2.937435 0.000000 6 6 0 3.320816 1.917274 0.000000 7 6 0 -3.320816 1.917274 0.000000 8 6 0 3.776293 0.665862 0.000000 9 6 0 -3.776293 0.665862 0.000000 10 6 0 3.776293 -0.665862 0.000000 11 6 0 -3.776293 -0.665862 0.000000 12 6 0 3.320816 -1.917274 0.000000 13 6 0 -3.320816 -1.917274 0.000000 14 6 0 2.464800 -2.937435 0.000000 15 6 0 -2.464800 -2.937435 0.000000 16 6 0 1.311493 -3.603297 0.000000 17 6 0 -1.311493 -3.603297 0.000000 18 6 0 -0.000000 -3.834548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3182475 0.3182475 0.1591237 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 772.5483320073 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16660 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 3.30D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 6.89D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RHF) = -681.012166752 A.U. after 12 cycles NFock= 12 Conv=0.12D-10 -V/T= 2.0067 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.93676205D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 64 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2829645435D+00 E2= -0.4403021653D+00 alpha-beta T2 = 0.1059261690D+01 E2= -0.2079685458D+01 beta-beta T2 = 0.2829645435D+00 E2= -0.4403021653D+00 ANorm= 0.1620244049D+01 E2 = -0.2960289789D+01 EUMP2 = -0.68397245654116D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.83D-04 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.96D-05 Max=2.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-05 Max=9.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.75D-06 Max=8.92D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.10D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.08D-09 Max=8.04D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.61D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-11 Max=6.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16660 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011954738 -0.014247102 0.000000000 2 6 0.006360992 -0.017476665 0.000000000 3 6 0.016106580 -0.009299146 0.000000000 4 6 -0.000000008 -0.018598277 0.000000000 5 6 0.018315728 -0.003229549 0.000000000 6 6 -0.006360988 -0.017476663 0.000000000 7 6 0.018315727 0.003229560 0.000000000 8 6 -0.011954732 -0.014247118 0.000000000 9 6 0.016106590 0.009299127 0.000000000 10 6 -0.016106590 -0.009299127 0.000000000 11 6 0.011954732 0.014247118 0.000000000 12 6 -0.018315727 -0.003229560 0.000000000 13 6 0.006360988 0.017476663 0.000000000 14 6 -0.018315728 0.003229549 0.000000000 15 6 0.000000008 0.018598277 0.000000000 16 6 -0.016106580 0.009299146 -0.000000000 17 6 -0.006360992 0.017476665 0.000000000 18 6 -0.011954738 0.014247102 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018598277 RMS 0.010737720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053551613 RMS 0.030918034 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.23D-02 DEPred=-9.16D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50653 0.50653 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51659 RFO step: Lambda= 0.00000000D+00 EMin= 2.49693242D-02 Quartic linear search produced a step of 1.14802. Iteration 1 RMS(Cart)= 0.13495018 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R2 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R3 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R4 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R5 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R6 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R7 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R8 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R9 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R10 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R11 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R12 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R13 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R14 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R15 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R16 2.51659 -0.05355 -0.08118 -0.00000 -0.08118 2.43542 R17 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 R18 2.51659 -0.05355 -0.08118 0.00000 -0.08118 2.43542 A1 2.79253 -0.00000 -0.00000 -0.00000 -0.00000 2.79253 A2 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A3 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A4 2.79253 -0.00000 -0.00000 -0.00000 0.00000 2.79253 A5 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A6 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A7 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A8 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A9 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A10 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A11 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A12 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A13 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A14 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A15 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A16 2.79253 -0.00000 -0.00000 -0.00000 0.00000 2.79253 A17 2.79253 -0.00000 -0.00000 -0.00000 0.00000 2.79253 A18 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.053552 0.000450 NO RMS Force 0.030918 0.000300 NO Maximum Displacement 0.233740 0.001800 NO RMS Displacement 0.134950 0.001200 NO Predicted change in Energy=-4.761104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385294 2.842683 -0.000000 2 6 0 -1.269188 3.487066 -0.000000 3 6 0 -3.213698 1.855429 -0.000000 4 6 0 -0.000000 3.710859 -0.000000 5 6 0 -3.654482 0.644384 -0.000000 6 6 0 1.269188 3.487066 -0.000000 7 6 0 -3.654482 -0.644384 -0.000000 8 6 0 2.385294 2.842683 -0.000000 9 6 0 -3.213698 -1.855429 -0.000000 10 6 0 3.213698 1.855429 -0.000000 11 6 0 -2.385294 -2.842683 -0.000000 12 6 0 3.654482 0.644384 -0.000000 13 6 0 -1.269188 -3.487066 -0.000000 14 6 0 3.654482 -0.644384 -0.000000 15 6 0 0.000000 -3.710859 -0.000000 16 6 0 3.213698 -1.855429 -0.000000 17 6 0 1.269188 -3.487066 -0.000000 18 6 0 2.385294 -2.842683 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.288768 0.000000 3 C 1.288768 2.538377 0.000000 4 C 2.538377 1.288768 3.710859 0.000000 5 C 2.538377 3.710859 1.288768 4.770588 0.000000 6 C 3.710859 2.538377 4.770588 1.288768 5.685365 7 C 3.710859 4.770588 2.538377 5.685365 1.288768 8 C 4.770588 3.710859 5.685365 2.538377 6.427396 9 C 4.770588 5.685365 3.710859 6.427396 2.538377 10 C 5.685365 4.770588 6.427396 3.710859 6.974133 11 C 5.685365 6.427396 4.770588 6.974133 3.710859 12 C 6.427396 5.685365 6.974133 4.770588 7.308965 13 C 6.427396 6.974133 5.685365 7.308965 4.770588 14 C 6.974133 6.427396 7.308965 5.685365 7.421717 15 C 6.974133 7.308965 6.427396 7.421717 5.685365 16 C 7.308965 6.974133 7.421717 6.427396 7.308965 17 C 7.308965 7.421717 6.974133 7.308965 6.427396 18 C 7.421717 7.308965 7.308965 6.974133 6.974133 6 7 8 9 10 6 C 0.000000 7 C 6.427396 0.000000 8 C 1.288768 6.974133 0.000000 9 C 6.974133 1.288768 7.308965 0.000000 10 C 2.538377 7.308965 1.288768 7.421717 0.000000 11 C 7.308965 2.538377 7.421717 1.288768 7.308965 12 C 3.710859 7.421717 2.538377 7.308965 1.288768 13 C 7.421717 3.710859 7.308965 2.538377 6.974133 14 C 4.770588 7.308965 3.710859 6.974133 2.538377 15 C 7.308965 4.770588 6.974133 3.710859 6.427396 16 C 5.685365 6.974133 4.770588 6.427396 3.710859 17 C 6.974133 5.685365 6.427396 4.770588 5.685365 18 C 6.427396 6.427396 5.685365 5.685365 4.770588 11 12 13 14 15 11 C 0.000000 12 C 6.974133 0.000000 13 C 1.288768 6.427396 0.000000 14 C 6.427396 1.288768 5.685365 0.000000 15 C 2.538377 5.685365 1.288768 4.770588 0.000000 16 C 5.685365 2.538377 4.770588 1.288768 3.710859 17 C 3.710859 4.770588 2.538377 3.710859 1.288768 18 C 4.770588 3.710859 3.710859 2.538377 2.538377 16 17 18 16 C 0.000000 17 C 2.538377 0.000000 18 C 1.288768 1.288768 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 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 3.710859 0.000000 2 6 0 1.269188 3.487066 0.000000 3 6 0 -1.269188 3.487066 0.000000 4 6 0 2.385294 2.842683 0.000000 5 6 0 -2.385294 2.842683 0.000000 6 6 0 3.213698 1.855429 0.000000 7 6 0 -3.213698 1.855429 0.000000 8 6 0 3.654482 0.644384 0.000000 9 6 0 -3.654482 0.644384 0.000000 10 6 0 3.654482 -0.644384 0.000000 11 6 0 -3.654482 -0.644384 0.000000 12 6 0 3.213698 -1.855429 0.000000 13 6 0 -3.213698 -1.855429 0.000000 14 6 0 2.385294 -2.842683 0.000000 15 6 0 -2.385294 -2.842683 0.000000 16 6 0 1.269188 -3.487066 0.000000 17 6 0 -1.269188 -3.487066 0.000000 18 6 0 -0.000000 -3.710859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3398166 0.3398166 0.1699083 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 798.2988061489 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16876 LenP2D= 38385. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.55D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 3.16D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RHF) = -681.113285249 A.U. after 12 cycles NFock= 12 Conv=0.14D-10 -V/T= 2.0027 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.98366224D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 64 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2657686952D+00 E2= -0.4322762549D+00 alpha-beta T2 = 0.9882805913D+00 E2= -0.2035228530D+01 beta-beta T2 = 0.2657686952D+00 E2= -0.4322762549D+00 ANorm= 0.1587393455D+01 E2 = -0.2899781040D+01 EUMP2 = -0.68401306628871D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.66D-03 Max=1.34D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.32D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.46D-05 Max=2.39D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-05 Max=9.73D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-06 Max=8.54D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.87D-07 Max=9.84D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.91D-09 Max=7.03D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-10 Max=5.69D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.42D-11 Max=5.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16876 LenP2D= 38385. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058099 0.000069239 0.000000000 2 6 -0.000030850 0.000084881 0.000000000 3 6 -0.000078235 0.000045121 0.000000000 4 6 0.000000006 0.000090328 0.000000000 5 6 -0.000088957 0.000015679 0.000000000 6 6 0.000030881 0.000084906 0.000000000 7 6 -0.000088979 -0.000015668 0.000000000 8 6 0.000058063 0.000069197 0.000000000 9 6 -0.000078228 -0.000045165 0.000000000 10 6 0.000078228 0.000045165 0.000000000 11 6 -0.000058063 -0.000069197 0.000000000 12 6 0.000088979 0.000015668 0.000000000 13 6 -0.000030881 -0.000084906 0.000000000 14 6 0.000088957 -0.000015679 0.000000000 15 6 -0.000000006 -0.000090328 0.000000000 16 6 0.000078235 -0.000045121 -0.000000000 17 6 0.000030850 -0.000084881 0.000000000 18 6 0.000058099 -0.000069239 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090328 RMS 0.000052156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260141 RMS 0.000150176 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.06D-02 DEPred=-4.76D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 8.4853D-01 1.0332D+00 Trust test= 8.53D-01 RLast= 3.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50621 0.50621 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.66289 RFO step: Lambda= 0.00000000D+00 EMin= 2.49693242D-02 Quartic linear search produced a step of -0.00428. Iteration 1 RMS(Cart)= 0.00057728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R2 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R3 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R4 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R5 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R6 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R7 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R8 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R9 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R10 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R11 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R12 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R13 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R14 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R15 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R16 2.43542 0.00026 0.00035 -0.00000 0.00035 2.43577 R17 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 R18 2.43542 0.00026 0.00035 0.00000 0.00035 2.43577 A1 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A2 2.79253 0.00000 -0.00000 0.00000 -0.00000 2.79253 A3 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A4 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A5 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A6 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A7 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A8 2.79253 0.00000 -0.00000 0.00000 -0.00000 2.79253 A9 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A10 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A11 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A12 2.79253 -0.00000 -0.00000 -0.00000 0.00000 2.79253 A13 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A14 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A15 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A16 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A17 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A18 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-9.064355D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2888 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.2888 -DE/DX = 0.0003 ! ! R3 R(2,4) 1.2888 -DE/DX = 0.0003 ! ! R4 R(3,5) 1.2888 -DE/DX = 0.0003 ! ! R5 R(4,6) 1.2888 -DE/DX = 0.0003 ! ! R6 R(5,7) 1.2888 -DE/DX = 0.0003 ! ! R7 R(6,8) 1.2888 -DE/DX = 0.0003 ! ! R8 R(7,9) 1.2888 -DE/DX = 0.0003 ! ! R9 R(8,10) 1.2888 -DE/DX = 0.0003 ! ! R10 R(9,11) 1.2888 -DE/DX = 0.0003 ! ! R11 R(10,12) 1.2888 -DE/DX = 0.0003 ! ! R12 R(11,13) 1.2888 -DE/DX = 0.0003 ! ! R13 R(12,14) 1.2888 -DE/DX = 0.0003 ! ! R14 R(13,15) 1.2888 -DE/DX = 0.0003 ! ! R15 R(14,16) 1.2888 -DE/DX = 0.0003 ! ! R16 R(15,17) 1.2888 -DE/DX = 0.0003 ! ! R17 R(16,18) 1.2888 -DE/DX = 0.0003 ! ! R18 R(17,18) 1.2888 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 160.0 -DE/DX = 0.0 ! ! A3 A(1,3,5) 160.0 -DE/DX = 0.0 ! ! A4 A(2,4,6) 160.0 -DE/DX = 0.0 ! ! A5 A(3,5,7) 160.0 -DE/DX = 0.0 ! ! A6 A(4,6,8) 160.0 -DE/DX = 0.0 ! ! A7 A(5,7,9) 160.0 -DE/DX = 0.0 ! ! A8 A(6,8,10) 160.0 -DE/DX = 0.0 ! ! A9 A(7,9,11) 160.0 -DE/DX = 0.0 ! ! A10 A(8,10,12) 160.0 -DE/DX = 0.0 ! ! A11 A(9,11,13) 160.0 -DE/DX = 0.0 ! ! A12 A(10,12,14) 160.0 -DE/DX = 0.0 ! ! A13 A(11,13,15) 160.0 -DE/DX = 0.0 ! ! A14 A(12,14,16) 160.0 -DE/DX = 0.0 ! ! A15 A(13,15,17) 160.0 -DE/DX = 0.0 ! ! A16 A(14,16,18) 160.0 -DE/DX = 0.0 ! ! A17 A(15,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(16,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(3,5,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D8 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D9 D(6,8,10,12) 0.0 -DE/DX = 0.0 ! ! D10 D(7,9,11,13) 0.0 -DE/DX = 0.0 ! ! D11 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,11,13,15) 0.0 -DE/DX = 0.0 ! ! D13 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D14 D(11,13,15,17) 0.0 -DE/DX = 0.0 ! ! D15 D(12,14,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(13,15,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(14,16,18,17) 0.0 -DE/DX = 0.0 ! ! D18 D(15,17,18,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385294 2.842683 -0.000000 2 6 0 -1.269188 3.487066 -0.000000 3 6 0 -3.213698 1.855429 -0.000000 4 6 0 -0.000000 3.710859 -0.000000 5 6 0 -3.654482 0.644384 -0.000000 6 6 0 1.269188 3.487066 -0.000000 7 6 0 -3.654482 -0.644384 -0.000000 8 6 0 2.385294 2.842683 -0.000000 9 6 0 -3.213698 -1.855429 -0.000000 10 6 0 3.213698 1.855429 -0.000000 11 6 0 -2.385294 -2.842683 -0.000000 12 6 0 3.654482 0.644384 -0.000000 13 6 0 -1.269188 -3.487066 -0.000000 14 6 0 3.654482 -0.644384 -0.000000 15 6 0 0.000000 -3.710859 -0.000000 16 6 0 3.213698 -1.855429 -0.000000 17 6 0 1.269188 -3.487066 -0.000000 18 6 0 2.385294 -2.842683 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.288768 0.000000 3 C 1.288768 2.538377 0.000000 4 C 2.538377 1.288768 3.710859 0.000000 5 C 2.538377 3.710859 1.288768 4.770588 0.000000 6 C 3.710859 2.538377 4.770588 1.288768 5.685365 7 C 3.710859 4.770588 2.538377 5.685365 1.288768 8 C 4.770588 3.710859 5.685365 2.538377 6.427396 9 C 4.770588 5.685365 3.710859 6.427396 2.538377 10 C 5.685365 4.770588 6.427396 3.710859 6.974133 11 C 5.685365 6.427396 4.770588 6.974133 3.710859 12 C 6.427396 5.685365 6.974133 4.770588 7.308965 13 C 6.427396 6.974133 5.685365 7.308965 4.770588 14 C 6.974133 6.427396 7.308965 5.685365 7.421717 15 C 6.974133 7.308965 6.427396 7.421717 5.685365 16 C 7.308965 6.974133 7.421717 6.427396 7.308965 17 C 7.308965 7.421717 6.974133 7.308965 6.427396 18 C 7.421717 7.308965 7.308965 6.974133 6.974133 6 7 8 9 10 6 C 0.000000 7 C 6.427396 0.000000 8 C 1.288768 6.974133 0.000000 9 C 6.974133 1.288768 7.308965 0.000000 10 C 2.538377 7.308965 1.288768 7.421717 0.000000 11 C 7.308965 2.538377 7.421717 1.288768 7.308965 12 C 3.710859 7.421717 2.538377 7.308965 1.288768 13 C 7.421717 3.710859 7.308965 2.538377 6.974133 14 C 4.770588 7.308965 3.710859 6.974133 2.538377 15 C 7.308965 4.770588 6.974133 3.710859 6.427396 16 C 5.685365 6.974133 4.770588 6.427396 3.710859 17 C 6.974133 5.685365 6.427396 4.770588 5.685365 18 C 6.427396 6.427396 5.685365 5.685365 4.770588 11 12 13 14 15 11 C 0.000000 12 C 6.974133 0.000000 13 C 1.288768 6.427396 0.000000 14 C 6.427396 1.288768 5.685365 0.000000 15 C 2.538377 5.685365 1.288768 4.770588 0.000000 16 C 5.685365 2.538377 4.770588 1.288768 3.710859 17 C 3.710859 4.770588 2.538377 3.710859 1.288768 18 C 4.770588 3.710859 3.710859 2.538377 2.538377 16 17 18 16 C 0.000000 17 C 2.538377 0.000000 18 C 1.288768 1.288768 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 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 3.710859 0.000000 2 6 0 1.269188 3.487066 0.000000 3 6 0 -1.269188 3.487066 0.000000 4 6 0 2.385294 2.842683 0.000000 5 6 0 -2.385294 2.842683 0.000000 6 6 0 3.213698 1.855429 0.000000 7 6 0 -3.213698 1.855429 0.000000 8 6 0 3.654482 0.644384 0.000000 9 6 0 -3.654482 0.644384 0.000000 10 6 0 3.654482 -0.644384 0.000000 11 6 0 -3.654482 -0.644384 0.000000 12 6 0 3.213698 -1.855429 0.000000 13 6 0 -3.213698 -1.855429 0.000000 14 6 0 2.385294 -2.842683 0.000000 15 6 0 -2.385294 -2.842683 0.000000 16 6 0 1.269188 -3.487066 0.000000 17 6 0 -1.269188 -3.487066 0.000000 18 6 0 -0.000000 -3.710859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3398166 0.3398166 0.1699083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.31905 -11.31893 -11.31893 -11.31857 -11.31857 Alpha occ. eigenvalues -- -11.31801 -11.31801 -11.31732 -11.31732 -11.31656 Alpha occ. eigenvalues -- -11.31656 -11.31585 -11.31585 -11.31528 -11.31528 Alpha occ. eigenvalues -- -11.31490 -11.31490 -11.31477 -1.16757 -1.15776 Alpha occ. eigenvalues -- -1.15776 -1.12906 -1.12906 -1.08360 -1.08360 Alpha occ. eigenvalues -- -1.02488 -1.02488 -0.95792 -0.95792 -0.89107 Alpha occ. eigenvalues -- -0.89107 -0.83152 -0.83152 -0.78885 -0.78885 Alpha occ. eigenvalues -- -0.77308 -0.57773 -0.57721 -0.56074 -0.56074 Alpha occ. eigenvalues -- -0.56069 -0.56069 -0.51050 -0.51050 -0.50900 Alpha occ. eigenvalues -- -0.50900 -0.42311 -0.42311 -0.41957 -0.41957 Alpha occ. eigenvalues -- -0.28815 -0.28815 -0.28313 -0.28313 Alpha virt. eigenvalues -- -0.04710 -0.04710 -0.04687 -0.04687 0.10226 Alpha virt. eigenvalues -- 0.10226 0.11875 0.11875 0.12228 0.12228 Alpha virt. eigenvalues -- 0.15083 0.15083 0.16476 0.18852 0.18852 Alpha virt. eigenvalues -- 0.19767 0.19767 0.22875 0.22875 0.22971 Alpha virt. eigenvalues -- 0.24576 0.24576 0.27664 0.27664 0.27673 Alpha virt. eigenvalues -- 0.28129 0.29594 0.29594 0.30313 0.30313 Alpha virt. eigenvalues -- 0.33216 0.33216 0.33303 0.33303 0.37283 Alpha virt. eigenvalues -- 0.37283 0.38236 0.38236 0.41639 0.41639 Alpha virt. eigenvalues -- 0.42700 0.42700 0.43808 0.43808 0.45371 Alpha virt. eigenvalues -- 0.45371 0.48976 0.48976 0.49258 0.49930 Alpha virt. eigenvalues -- 0.49930 0.50364 0.50364 0.51856 0.51856 Alpha virt. eigenvalues -- 0.52188 0.52188 0.52944 0.52944 0.53088 Alpha virt. eigenvalues -- 0.53088 0.54950 0.54950 0.55237 0.55237 Alpha virt. eigenvalues -- 0.56546 0.56546 0.57766 0.57766 0.57789 Alpha virt. eigenvalues -- 0.58116 0.63030 0.63051 0.63152 0.63152 Alpha virt. eigenvalues -- 0.63471 0.63471 0.63494 0.63494 0.64368 Alpha virt. eigenvalues -- 0.64368 0.64409 0.64409 0.67406 0.67406 Alpha virt. eigenvalues -- 0.68532 0.68532 0.69430 0.69430 0.70361 Alpha virt. eigenvalues -- 0.70676 0.70676 0.71157 0.71157 0.74515 Alpha virt. eigenvalues -- 0.74515 0.75486 0.75486 0.75886 0.75886 Alpha virt. eigenvalues -- 0.76890 0.79136 0.79136 0.81256 0.81256 Alpha virt. eigenvalues -- 0.82060 0.82060 0.83153 0.83153 0.86498 Alpha virt. eigenvalues -- 0.86498 0.89485 0.89485 0.89890 0.89890 Alpha virt. eigenvalues -- 0.93508 0.95862 0.95862 0.97334 0.97877 Alpha virt. eigenvalues -- 1.00115 1.00115 1.03189 1.03189 1.04927 Alpha virt. eigenvalues -- 1.04927 1.11167 1.11424 1.11424 1.16019 Alpha virt. eigenvalues -- 1.16019 1.17727 1.17727 1.18482 1.18482 Alpha virt. eigenvalues -- 1.19411 1.19411 1.27644 1.27644 1.31482 Alpha virt. eigenvalues -- 1.31482 1.31681 1.31681 1.35462 1.35462 Alpha virt. eigenvalues -- 1.40017 1.40017 1.42113 1.42113 1.46945 Alpha virt. eigenvalues -- 1.46945 1.51722 1.51968 1.51968 1.52521 Alpha virt. eigenvalues -- 1.52521 1.55145 1.55145 1.55779 1.58215 Alpha virt. eigenvalues -- 1.58215 1.59072 1.59072 1.59904 1.59904 Alpha virt. eigenvalues -- 1.60710 1.62371 1.63052 1.63387 1.63387 Alpha virt. eigenvalues -- 1.64004 1.64004 1.64169 1.64169 1.65178 Alpha virt. eigenvalues -- 1.65178 1.67061 1.67061 1.70961 1.70961 Alpha virt. eigenvalues -- 1.71055 1.71055 1.71512 1.71512 1.76535 Alpha virt. eigenvalues -- 1.76535 1.76536 1.76536 1.76725 1.76725 Alpha virt. eigenvalues -- 1.78434 1.78434 1.81177 1.81177 1.83286 Alpha virt. eigenvalues -- 1.83286 1.85653 1.85653 1.86100 1.86100 Alpha virt. eigenvalues -- 1.88543 1.88543 1.89269 1.89269 1.93814 Alpha virt. eigenvalues -- 1.93814 1.96726 1.96726 1.97354 1.97354 Alpha virt. eigenvalues -- 1.97805 1.97805 1.98235 1.98235 1.98317 Alpha virt. eigenvalues -- 1.99835 1.99835 2.01063 2.04340 2.04340 Alpha virt. eigenvalues -- 2.10617 2.11811 2.11811 2.16820 2.16820 Alpha virt. eigenvalues -- 2.24506 2.24506 2.28289 2.28289 2.30797 Alpha virt. eigenvalues -- 2.30797 2.34420 2.34420 2.37996 2.41738 Alpha virt. eigenvalues -- 2.41738 2.46920 2.46920 2.51218 2.51676 Alpha virt. eigenvalues -- 2.55211 2.57844 2.63299 2.63619 2.64645 Alpha virt. eigenvalues -- 2.64645 2.64844 2.64844 2.65119 2.65152 Alpha virt. eigenvalues -- 2.65152 2.69630 2.69630 2.69788 2.69788 Alpha virt. eigenvalues -- 2.70347 2.70347 2.72536 2.72536 2.76094 Alpha virt. eigenvalues -- 2.76094 2.76941 2.76941 2.77107 2.77107 Alpha virt. eigenvalues -- 2.78041 2.78041 2.80761 2.80761 2.84438 Alpha virt. eigenvalues -- 2.84438 2.85146 2.85146 2.86780 2.86780 Alpha virt. eigenvalues -- 2.86974 2.86974 2.90800 2.90800 2.95281 Alpha virt. eigenvalues -- 2.95756 2.95756 2.96173 2.96511 2.96511 Alpha virt. eigenvalues -- 2.96706 2.96706 2.97129 2.97129 2.97711 Alpha virt. eigenvalues -- 2.97711 3.02319 3.04981 3.04981 3.05994 Alpha virt. eigenvalues -- 3.05994 3.06063 3.06063 3.06911 3.06911 Alpha virt. eigenvalues -- 3.07257 3.07257 3.08439 3.08439 3.10388 Alpha virt. eigenvalues -- 3.10388 3.10822 3.11705 3.11705 3.12031 Alpha virt. eigenvalues -- 3.12697 3.12697 3.13604 3.13604 3.13790 Alpha virt. eigenvalues -- 3.13790 3.14244 3.14244 3.18259 3.18259 Alpha virt. eigenvalues -- 3.18653 3.18653 3.21244 3.21244 3.22333 Alpha virt. eigenvalues -- 3.22333 3.22719 3.22719 3.25409 3.27329 Alpha virt. eigenvalues -- 3.27329 3.27658 3.27658 3.28681 3.28681 Alpha virt. eigenvalues -- 3.28791 3.28791 3.30131 3.30131 3.30457 Alpha virt. eigenvalues -- 3.30457 3.32523 3.32523 3.35479 3.35479 Alpha virt. eigenvalues -- 3.38945 3.38945 3.39816 3.39816 3.41026 Alpha virt. eigenvalues -- 3.41026 3.45857 3.45857 3.48405 3.48405 Alpha virt. eigenvalues -- 3.48481 3.50435 3.50901 3.50901 3.52295 Alpha virt. eigenvalues -- 3.52295 3.54257 3.54257 3.54481 3.54481 Alpha virt. eigenvalues -- 3.57196 3.57196 3.58552 3.58552 3.58582 Alpha virt. eigenvalues -- 3.58582 3.62838 3.62838 3.64089 3.65275 Alpha virt. eigenvalues -- 3.65275 3.67674 3.67674 3.70668 3.70668 Alpha virt. eigenvalues -- 3.74224 3.74224 3.74582 3.74582 3.75186 Alpha virt. eigenvalues -- 3.75186 3.75272 3.77521 3.77521 3.79096 Alpha virt. eigenvalues -- 3.79096 3.79589 3.79589 3.80733 3.80733 Alpha virt. eigenvalues -- 3.80853 3.80853 3.82133 3.95650 3.95650 Alpha virt. eigenvalues -- 4.02622 4.02622 4.05200 4.05200 4.09962 Alpha virt. eigenvalues -- 4.09962 4.11988 4.19993 4.19993 4.25152 Alpha virt. eigenvalues -- 4.26944 4.26944 4.34928 4.34928 4.40064 Alpha virt. eigenvalues -- 4.40064 4.46124 4.46124 4.46431 4.50530 Alpha virt. eigenvalues -- 4.50530 4.53694 4.53694 4.55127 4.60164 Alpha virt. eigenvalues -- 4.60164 4.62389 4.62389 4.77851 4.77851 Alpha virt. eigenvalues -- 4.82607 4.82607 4.89897 4.89897 4.93791 Alpha virt. eigenvalues -- 4.93791 4.99798 4.99798 5.10268 5.10268 Alpha virt. eigenvalues -- 5.11960 5.11960 5.12343 5.12343 5.16221 Alpha virt. eigenvalues -- 5.24233 5.24233 5.26281 5.26281 5.29164 Alpha virt. eigenvalues -- 5.29890 5.32957 5.34187 5.34187 5.35809 Alpha virt. eigenvalues -- 5.35809 5.42866 5.46567 5.46567 5.46623 Alpha virt. eigenvalues -- 5.46623 5.47117 5.47117 5.48300 5.48300 Alpha virt. eigenvalues -- 5.51913 5.51913 5.55912 5.55912 5.57172 Alpha virt. eigenvalues -- 5.61306 5.61306 5.80674 5.80674 6.00496 Alpha virt. eigenvalues -- 6.00496 6.11047 6.16644 6.16644 6.38951 Alpha virt. eigenvalues -- 6.38951 6.45103 6.45103 6.55012 6.55012 Alpha virt. eigenvalues -- 23.52437 23.83015 23.83015 24.26452 24.26452 Alpha virt. eigenvalues -- 24.52582 24.52582 24.57486 24.57486 24.59786 Alpha virt. eigenvalues -- 24.80442 24.80442 24.88323 24.88323 25.25294 Alpha virt. eigenvalues -- 25.25294 25.39529 25.39529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849308 0.625885 0.625885 -0.071279 -0.071279 0.020135 2 C 0.625885 4.849308 -0.071279 0.625885 0.020135 -0.071279 3 C 0.625885 -0.071279 4.849308 0.020135 0.625885 0.001129 4 C -0.071279 0.625885 0.020135 4.849308 0.001129 0.625885 5 C -0.071279 0.020135 0.625885 0.001129 4.849308 -0.000604 6 C 0.020135 -0.071279 0.001129 0.625885 -0.000604 4.849308 7 C 0.020135 0.001129 -0.071279 -0.000604 0.625885 0.000051 8 C 0.001129 0.020135 -0.000604 -0.071279 0.000051 0.625885 9 C 0.001129 -0.000604 0.020135 0.000051 -0.071279 0.000030 10 C -0.000604 0.001129 0.000051 0.020135 0.000030 -0.071279 11 C -0.000604 0.000051 0.001129 0.000030 0.020135 -0.000003 12 C 0.000051 -0.000604 0.000030 0.001129 -0.000003 0.020135 13 C 0.000051 0.000030 -0.000604 -0.000003 0.001129 0.000003 14 C 0.000030 0.000051 -0.000003 -0.000604 0.000003 0.001129 15 C 0.000030 -0.000003 0.000051 0.000003 -0.000604 -0.000003 16 C -0.000003 0.000030 0.000003 0.000051 -0.000003 -0.000604 17 C -0.000003 0.000003 0.000030 -0.000003 0.000051 0.000030 18 C 0.000003 -0.000003 -0.000003 0.000030 0.000030 0.000051 7 8 9 10 11 12 1 C 0.020135 0.001129 0.001129 -0.000604 -0.000604 0.000051 2 C 0.001129 0.020135 -0.000604 0.001129 0.000051 -0.000604 3 C -0.071279 -0.000604 0.020135 0.000051 0.001129 0.000030 4 C -0.000604 -0.071279 0.000051 0.020135 0.000030 0.001129 5 C 0.625885 0.000051 -0.071279 0.000030 0.020135 -0.000003 6 C 0.000051 0.625885 0.000030 -0.071279 -0.000003 0.020135 7 C 4.849308 0.000030 0.625885 -0.000003 -0.071279 0.000003 8 C 0.000030 4.849308 -0.000003 0.625885 0.000003 -0.071279 9 C 0.625885 -0.000003 4.849308 0.000003 0.625885 -0.000003 10 C -0.000003 0.625885 0.000003 4.849308 -0.000003 0.625885 11 C -0.071279 0.000003 0.625885 -0.000003 4.849308 0.000030 12 C 0.000003 -0.071279 -0.000003 0.625885 0.000030 4.849308 13 C 0.020135 -0.000003 -0.071279 0.000030 0.625885 0.000051 14 C -0.000003 0.020135 0.000030 -0.071279 0.000051 0.625885 15 C 0.001129 0.000030 0.020135 0.000051 -0.071279 -0.000604 16 C 0.000030 0.001129 0.000051 0.020135 -0.000604 -0.071279 17 C -0.000604 0.000051 0.001129 -0.000604 0.020135 0.001129 18 C 0.000051 -0.000604 -0.000604 0.001129 0.001129 0.020135 13 14 15 16 17 18 1 C 0.000051 0.000030 0.000030 -0.000003 -0.000003 0.000003 2 C 0.000030 0.000051 -0.000003 0.000030 0.000003 -0.000003 3 C -0.000604 -0.000003 0.000051 0.000003 0.000030 -0.000003 4 C -0.000003 -0.000604 0.000003 0.000051 -0.000003 0.000030 5 C 0.001129 0.000003 -0.000604 -0.000003 0.000051 0.000030 6 C 0.000003 0.001129 -0.000003 -0.000604 0.000030 0.000051 7 C 0.020135 -0.000003 0.001129 0.000030 -0.000604 0.000051 8 C -0.000003 0.020135 0.000030 0.001129 0.000051 -0.000604 9 C -0.071279 0.000030 0.020135 0.000051 0.001129 -0.000604 10 C 0.000030 -0.071279 0.000051 0.020135 -0.000604 0.001129 11 C 0.625885 0.000051 -0.071279 -0.000604 0.020135 0.001129 12 C 0.000051 0.625885 -0.000604 -0.071279 0.001129 0.020135 13 C 4.849308 -0.000604 0.625885 0.001129 -0.071279 0.020135 14 C -0.000604 4.849308 0.001129 0.625885 0.020135 -0.071279 15 C 0.625885 0.001129 4.849308 0.020135 0.625885 -0.071279 16 C 0.001129 0.625885 0.020135 4.849308 -0.071279 0.625885 17 C -0.071279 0.020135 0.625885 -0.071279 4.849308 0.625885 18 C 0.020135 -0.071279 -0.071279 0.625885 0.625885 4.849308 Mulliken charges: 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 Electronic spatial extent (au): = 5537.3246 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= -100.7962 YY= -100.7962 ZZ= -102.9205 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7081 YY= 0.7081 ZZ= -1.4162 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= -4356.6461 YYYY= -4356.6461 ZZZZ= -121.2151 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1452.2154 XXZZ= -756.2698 YYZZ= -756.2698 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.982988061489D+02 E-N=-3.178821308733D+03 KE= 6.792757788900D+02 Symmetry AG KE= 1.843181694104D+02 Symmetry B1G KE= 1.468775671194D+02 Symmetry B2G KE= 4.231891848588D+00 Symmetry B3G KE= 4.231891848588D+00 Symmetry AU KE= 4.444831336616D+00 Symmetry B1U KE= 6.448365491938D+00 Symmetry B2U KE= 1.786605197303D+02 Symmetry B3U KE= 1.500625421041D+02 1\1\GINC-AX4\FOpt\RMP2-FC\def2TZVPP\C18\RZEPA\25-Aug-2019\0\\# MP2(FC) /def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine) scf=conver=10\\ c18.mol\\0,1\C,-2.3852939395,2.8426826176,0.\C,-1.2691883971,3.4870664 54,0.\C,-3.2136978296,1.8554293039,0.\C,-0.0000000027,3.7108586125,0.\ C,-3.6544823324,0.644383833,0.\C,1.269188392,3.4870664559,0.\C,-3.6544 823314,-0.6443838383,0.\C,2.3852939353,2.842682621,0.\C,-3.2136978269, -1.8554293086,0.\C,3.2136978269,1.8554293086,0.\C,-2.3852939353,-2.842 682621,0.\C,3.6544823314,0.6443838383,0.\C,-1.269188392,-3.4870664559, 0.\C,3.6544823324,-0.644383833,0.\C,0.0000000027,-3.7108586125,0.\C,3. 2136978296,-1.8554293039,0.\C,1.2691883971,-3.487066454,0.\C,2.3852939 395,-2.8426826176,0.\\Version=ES64L-G16RevA.03\HF=-681.1132852\MP2=-68 4.0130663\RMSD=1.417e-11\RMSF=5.216e-05\Dipole=0.,0.,0.\PG=D18H [9C2'( C1.C1)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 3 days 19 hours 17 minutes 4.2 seconds. Elapsed time: 0 days 1 hours 28 minutes 13.2 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 25 08:49:21 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/def2TZVPP Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=1,14=-4,25=1,27=14,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=3,8=1,10=1,19=11,30=-1,87=14/1; 9/15=3,16=-3,87=14/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3,87=14/1,2,10; 10/6=2,21=1,87=14/2; 8/6=4,8=1,10=1,19=11,30=-1,87=14/11,4; 10/5=1,20=4,87=14/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,87=14/2,10,12; 6/7=2,8=2,9=2,10=2,87=14/1; 7/8=1,10=1,12=2,25=1,44=2,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------- c18.mol ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.3852939395,2.8426826176,0. C,0,-1.2691883971,3.487066454,0. C,0,-3.2136978296,1.8554293039,0. C,0,-0.0000000027,3.7108586125,0. C,0,-3.6544823324,0.644383833,0. C,0,1.269188392,3.4870664559,0. C,0,-3.6544823314,-0.6443838383,0. C,0,2.3852939353,2.842682621,0. C,0,-3.2136978269,-1.8554293086,0. C,0,3.2136978269,1.8554293086,0. C,0,-2.3852939353,-2.842682621,0. C,0,3.6544823314,0.6443838383,0. C,0,-1.269188392,-3.4870664559,0. C,0,3.6544823324,-0.644383833,0. C,0,0.0000000027,-3.7108586125,0. C,0,3.2136978296,-1.8554293039,0. C,0,1.2691883971,-3.487066454,0. C,0,2.3852939395,-2.8426826176,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2888 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2888 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.2888 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.2888 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2888 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.2888 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.2888 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.2888 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2888 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.2888 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.2888 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.2888 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.2888 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.2888 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.2888 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2888 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2888 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 160.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 160.0 calculate D2E/DX2 analytically ! ! A3 A(1,3,5) 160.0 calculate D2E/DX2 analytically ! ! A4 A(2,4,6) 160.0 calculate D2E/DX2 analytically ! ! A5 A(3,5,7) 160.0 calculate D2E/DX2 analytically ! ! A6 A(4,6,8) 160.0 calculate D2E/DX2 analytically ! ! A7 A(5,7,9) 160.0 calculate D2E/DX2 analytically ! ! A8 A(6,8,10) 160.0 calculate D2E/DX2 analytically ! ! A9 A(7,9,11) 160.0 calculate D2E/DX2 analytically ! ! A10 A(8,10,12) 160.0 calculate D2E/DX2 analytically ! ! A11 A(9,11,13) 160.0 calculate D2E/DX2 analytically ! ! A12 A(10,12,14) 160.0 calculate D2E/DX2 analytically ! ! A13 A(11,13,15) 160.0 calculate D2E/DX2 analytically ! ! A14 A(12,14,16) 160.0 calculate D2E/DX2 analytically ! ! A15 A(13,15,17) 160.0 calculate D2E/DX2 analytically ! ! A16 A(14,16,18) 160.0 calculate D2E/DX2 analytically ! ! A17 A(15,17,18) 160.0 calculate D2E/DX2 analytically ! ! A18 A(16,18,17) 160.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,8,10,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D14 D(11,13,15,17) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,14,16,18) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,16,18,17) 0.0 calculate D2E/DX2 analytically ! ! D18 D(15,17,18,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -2.385294 2.842683 -0.000000 2 6 0 -1.269188 3.487066 -0.000000 3 6 0 -3.213698 1.855429 -0.000000 4 6 0 -0.000000 3.710859 -0.000000 5 6 0 -3.654482 0.644384 -0.000000 6 6 0 1.269188 3.487066 -0.000000 7 6 0 -3.654482 -0.644384 -0.000000 8 6 0 2.385294 2.842683 -0.000000 9 6 0 -3.213698 -1.855429 -0.000000 10 6 0 3.213698 1.855429 -0.000000 11 6 0 -2.385294 -2.842683 -0.000000 12 6 0 3.654482 0.644384 -0.000000 13 6 0 -1.269188 -3.487066 -0.000000 14 6 0 3.654482 -0.644384 -0.000000 15 6 0 0.000000 -3.710859 -0.000000 16 6 0 3.213698 -1.855429 -0.000000 17 6 0 1.269188 -3.487066 -0.000000 18 6 0 2.385294 -2.842683 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.288768 0.000000 3 C 1.288768 2.538377 0.000000 4 C 2.538377 1.288768 3.710859 0.000000 5 C 2.538377 3.710859 1.288768 4.770588 0.000000 6 C 3.710859 2.538377 4.770588 1.288768 5.685365 7 C 3.710859 4.770588 2.538377 5.685365 1.288768 8 C 4.770588 3.710859 5.685365 2.538377 6.427396 9 C 4.770588 5.685365 3.710859 6.427396 2.538377 10 C 5.685365 4.770588 6.427396 3.710859 6.974133 11 C 5.685365 6.427396 4.770588 6.974133 3.710859 12 C 6.427396 5.685365 6.974133 4.770588 7.308965 13 C 6.427396 6.974133 5.685365 7.308965 4.770588 14 C 6.974133 6.427396 7.308965 5.685365 7.421717 15 C 6.974133 7.308965 6.427396 7.421717 5.685365 16 C 7.308965 6.974133 7.421717 6.427396 7.308965 17 C 7.308965 7.421717 6.974133 7.308965 6.427396 18 C 7.421717 7.308965 7.308965 6.974133 6.974133 6 7 8 9 10 6 C 0.000000 7 C 6.427396 0.000000 8 C 1.288768 6.974133 0.000000 9 C 6.974133 1.288768 7.308965 0.000000 10 C 2.538377 7.308965 1.288768 7.421717 0.000000 11 C 7.308965 2.538377 7.421717 1.288768 7.308965 12 C 3.710859 7.421717 2.538377 7.308965 1.288768 13 C 7.421717 3.710859 7.308965 2.538377 6.974133 14 C 4.770588 7.308965 3.710859 6.974133 2.538377 15 C 7.308965 4.770588 6.974133 3.710859 6.427396 16 C 5.685365 6.974133 4.770588 6.427396 3.710859 17 C 6.974133 5.685365 6.427396 4.770588 5.685365 18 C 6.427396 6.427396 5.685365 5.685365 4.770588 11 12 13 14 15 11 C 0.000000 12 C 6.974133 0.000000 13 C 1.288768 6.427396 0.000000 14 C 6.427396 1.288768 5.685365 0.000000 15 C 2.538377 5.685365 1.288768 4.770588 0.000000 16 C 5.685365 2.538377 4.770588 1.288768 3.710859 17 C 3.710859 4.770588 2.538377 3.710859 1.288768 18 C 4.770588 3.710859 3.710859 2.538377 2.538377 16 17 18 16 C 0.000000 17 C 2.538377 0.000000 18 C 1.288768 1.288768 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 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 3.710859 0.000000 2 6 0 1.269188 3.487066 0.000000 3 6 0 -1.269188 3.487066 0.000000 4 6 0 2.385294 2.842683 0.000000 5 6 0 -2.385294 2.842683 0.000000 6 6 0 3.213698 1.855429 0.000000 7 6 0 -3.213698 1.855429 0.000000 8 6 0 3.654482 0.644384 0.000000 9 6 0 -3.654482 0.644384 0.000000 10 6 0 3.654482 -0.644384 0.000000 11 6 0 -3.654482 -0.644384 0.000000 12 6 0 3.213698 -1.855429 0.000000 13 6 0 -3.213698 -1.855429 0.000000 14 6 0 2.385294 -2.842683 0.000000 15 6 0 -2.385294 -2.842683 0.000000 16 6 0 1.269188 -3.487066 0.000000 17 6 0 -1.269188 -3.487066 0.000000 18 6 0 -0.000000 -3.710859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3398166 0.3398166 0.1699083 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 798.2988061489 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16876 LenP2D= 38385. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.55D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 3.16D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. SCF Done: E(RHF) = -681.113285249 A.U. after 1 cycles NFock= 1 Conv=0.10D-10 -V/T= 2.0027 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.98366223D+02 Disk-based method using ON**2 memory for 36 occupieds at a time. Permanent disk used for amplitudes= 918442287 words. Estimated scratch disk usage= 3823068085 words. Actual scratch disk usage= 3697501109 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 64 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2657686952D+00 E2= -0.4322762549D+00 alpha-beta T2 = 0.9882805913D+00 E2= -0.2035228530D+01 beta-beta T2 = 0.2657686952D+00 E2= -0.4322762549D+00 ANorm= 0.1587393455D+01 E2 = -0.2899781040D+01 EUMP2 = -0.68401306628871D+03 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16876 LenP2D= 38385. LDataN: DoStor=T MaxTD1= 7 Len= 274 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 4.77D-14 1.75D-09 XBig12= 9.44D+02 1.57D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.77D-14 1.75D-09 XBig12= 8.95D+01 2.35D+00. 54 vectors produced by pass 2 Test12= 4.77D-14 1.75D-09 XBig12= 3.82D+00 4.86D-01. 54 vectors produced by pass 3 Test12= 4.77D-14 1.75D-09 XBig12= 1.85D-01 9.17D-02. 54 vectors produced by pass 4 Test12= 4.77D-14 1.75D-09 XBig12= 3.30D-03 1.33D-02. 54 vectors produced by pass 5 Test12= 4.77D-14 1.75D-09 XBig12= 3.32D-05 9.88D-04. 54 vectors produced by pass 6 Test12= 4.77D-14 1.75D-09 XBig12= 4.25D-07 1.22D-04. 54 vectors produced by pass 7 Test12= 4.77D-14 1.75D-09 XBig12= 5.52D-09 1.38D-05. 41 vectors produced by pass 8 Test12= 4.77D-14 1.75D-09 XBig12= 3.48D-11 1.12D-06. 3 vectors produced by pass 9 Test12= 4.77D-14 1.75D-09 XBig12= 2.06D-13 1.03D-07. 2 vectors produced by pass 10 Test12= 4.77D-14 1.75D-09 XBig12= 1.18D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 478 with 57 vectors. 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. MDV=115343360000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1475548488 In DefCFB: NBatch= 1 ICI= 54 ICA=503 LFMax=126 Large arrays: LIAPS= 39214974528 LIARS= 4435445952 words. Semi-Direct transformation. ModeAB= 4 MOrb= 54 LenV= 115335115942 LASXX= 4387619691 LTotXX= 4387619691 LenRXX= 8799113862 LTotAB= 4411494171 MaxLAS= 1227182400 LenRXY= 0 NonZer= 13186733553 LenScr= 26375094272 LnRSAI= 1227182400 LnScr1= 1841430528 LExtra= 0 Total= 38242821062 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 54. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2657686952D+00 E2= -0.4322762549D+00 alpha-beta T2 = 0.9882805913D+00 E2= -0.2035228530D+01 beta-beta T2 = 0.2657686952D+00 E2= -0.4322762549D+00 ANorm= 0.2244913353D+01 E2 = -0.2899781040D+01 EUMP2 = -0.68401306628871D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.66D-03 Max=1.34D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.32D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.46D-05 Max=2.39D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-05 Max=9.73D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-06 Max=8.54D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.87D-07 Max=9.84D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.91D-09 Max=7.03D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-10 Max=5.69D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.42D-11 Max=5.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. 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. R2 and R3 integrals will be kept in memory, NReq= 44352885852. DD1Dir will call FoFMem 1 times, MxPair= 2970 NAB= 1485 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.31905 -11.31893 -11.31893 -11.31857 -11.31857 Alpha occ. eigenvalues -- -11.31801 -11.31801 -11.31732 -11.31732 -11.31656 Alpha occ. eigenvalues -- -11.31656 -11.31585 -11.31585 -11.31528 -11.31528 Alpha occ. eigenvalues -- -11.31490 -11.31490 -11.31477 -1.16757 -1.15776 Alpha occ. eigenvalues -- -1.15776 -1.12906 -1.12906 -1.08360 -1.08360 Alpha occ. eigenvalues -- -1.02488 -1.02488 -0.95792 -0.95792 -0.89107 Alpha occ. eigenvalues -- -0.89107 -0.83152 -0.83152 -0.78885 -0.78885 Alpha occ. eigenvalues -- -0.77308 -0.57773 -0.57721 -0.56074 -0.56074 Alpha occ. eigenvalues -- -0.56069 -0.56069 -0.51050 -0.51050 -0.50900 Alpha occ. eigenvalues -- -0.50900 -0.42311 -0.42311 -0.41957 -0.41957 Alpha occ. eigenvalues -- -0.28815 -0.28815 -0.28313 -0.28313 Alpha virt. eigenvalues -- -0.04710 -0.04710 -0.04687 -0.04687 0.10226 Alpha virt. eigenvalues -- 0.10226 0.11875 0.11875 0.12228 0.12228 Alpha virt. eigenvalues -- 0.15083 0.15083 0.16476 0.18852 0.18852 Alpha virt. eigenvalues -- 0.19767 0.19767 0.22875 0.22875 0.22971 Alpha virt. eigenvalues -- 0.24576 0.24576 0.27664 0.27664 0.27673 Alpha virt. eigenvalues -- 0.28129 0.29594 0.29594 0.30313 0.30313 Alpha virt. eigenvalues -- 0.33216 0.33216 0.33303 0.33303 0.37283 Alpha virt. eigenvalues -- 0.37283 0.38236 0.38236 0.41639 0.41639 Alpha virt. eigenvalues -- 0.42700 0.42700 0.43808 0.43808 0.45371 Alpha virt. eigenvalues -- 0.45371 0.48976 0.48976 0.49258 0.49930 Alpha virt. eigenvalues -- 0.49930 0.50364 0.50364 0.51856 0.51856 Alpha virt. eigenvalues -- 0.52188 0.52188 0.52944 0.52944 0.53088 Alpha virt. eigenvalues -- 0.53088 0.54950 0.54950 0.55237 0.55237 Alpha virt. eigenvalues -- 0.56546 0.56546 0.57766 0.57766 0.57789 Alpha virt. eigenvalues -- 0.58116 0.63030 0.63051 0.63152 0.63152 Alpha virt. eigenvalues -- 0.63471 0.63471 0.63494 0.63494 0.64368 Alpha virt. eigenvalues -- 0.64368 0.64409 0.64409 0.67406 0.67406 Alpha virt. eigenvalues -- 0.68532 0.68532 0.69430 0.69430 0.70361 Alpha virt. eigenvalues -- 0.70676 0.70676 0.71157 0.71157 0.74515 Alpha virt. eigenvalues -- 0.74515 0.75486 0.75486 0.75886 0.75886 Alpha virt. eigenvalues -- 0.76890 0.79136 0.79136 0.81256 0.81256 Alpha virt. eigenvalues -- 0.82060 0.82060 0.83153 0.83153 0.86498 Alpha virt. eigenvalues -- 0.86498 0.89485 0.89485 0.89890 0.89890 Alpha virt. eigenvalues -- 0.93508 0.95862 0.95862 0.97334 0.97877 Alpha virt. eigenvalues -- 1.00115 1.00115 1.03189 1.03189 1.04927 Alpha virt. eigenvalues -- 1.04927 1.11167 1.11424 1.11424 1.16019 Alpha virt. eigenvalues -- 1.16019 1.17727 1.17727 1.18482 1.18482 Alpha virt. eigenvalues -- 1.19411 1.19411 1.27644 1.27644 1.31482 Alpha virt. eigenvalues -- 1.31482 1.31681 1.31681 1.35462 1.35462 Alpha virt. eigenvalues -- 1.40017 1.40017 1.42113 1.42113 1.46945 Alpha virt. eigenvalues -- 1.46945 1.51722 1.51968 1.51968 1.52521 Alpha virt. eigenvalues -- 1.52521 1.55145 1.55145 1.55779 1.58215 Alpha virt. eigenvalues -- 1.58215 1.59072 1.59072 1.59904 1.59904 Alpha virt. eigenvalues -- 1.60710 1.62371 1.63052 1.63387 1.63387 Alpha virt. eigenvalues -- 1.64004 1.64004 1.64169 1.64169 1.65178 Alpha virt. eigenvalues -- 1.65178 1.67061 1.67061 1.70961 1.70961 Alpha virt. eigenvalues -- 1.71055 1.71055 1.71512 1.71512 1.76535 Alpha virt. eigenvalues -- 1.76535 1.76536 1.76536 1.76725 1.76725 Alpha virt. eigenvalues -- 1.78434 1.78434 1.81177 1.81177 1.83286 Alpha virt. eigenvalues -- 1.83286 1.85653 1.85653 1.86100 1.86100 Alpha virt. eigenvalues -- 1.88543 1.88543 1.89269 1.89269 1.93814 Alpha virt. eigenvalues -- 1.93814 1.96726 1.96726 1.97354 1.97354 Alpha virt. eigenvalues -- 1.97805 1.97805 1.98235 1.98235 1.98317 Alpha virt. eigenvalues -- 1.99835 1.99835 2.01063 2.04340 2.04340 Alpha virt. eigenvalues -- 2.10617 2.11811 2.11811 2.16820 2.16820 Alpha virt. eigenvalues -- 2.24506 2.24506 2.28289 2.28289 2.30797 Alpha virt. eigenvalues -- 2.30797 2.34420 2.34420 2.37996 2.41738 Alpha virt. eigenvalues -- 2.41738 2.46920 2.46920 2.51218 2.51676 Alpha virt. eigenvalues -- 2.55211 2.57844 2.63299 2.63619 2.64645 Alpha virt. eigenvalues -- 2.64645 2.64844 2.64844 2.65119 2.65152 Alpha virt. eigenvalues -- 2.65152 2.69630 2.69630 2.69788 2.69788 Alpha virt. eigenvalues -- 2.70347 2.70347 2.72536 2.72536 2.76094 Alpha virt. eigenvalues -- 2.76094 2.76941 2.76941 2.77107 2.77107 Alpha virt. eigenvalues -- 2.78041 2.78041 2.80761 2.80761 2.84438 Alpha virt. eigenvalues -- 2.84438 2.85146 2.85146 2.86780 2.86780 Alpha virt. eigenvalues -- 2.86974 2.86974 2.90800 2.90800 2.95281 Alpha virt. eigenvalues -- 2.95756 2.95756 2.96173 2.96511 2.96511 Alpha virt. eigenvalues -- 2.96706 2.96706 2.97129 2.97129 2.97711 Alpha virt. eigenvalues -- 2.97711 3.02319 3.04981 3.04981 3.05994 Alpha virt. eigenvalues -- 3.05994 3.06063 3.06063 3.06911 3.06911 Alpha virt. eigenvalues -- 3.07257 3.07257 3.08439 3.08439 3.10388 Alpha virt. eigenvalues -- 3.10388 3.10822 3.11705 3.11705 3.12031 Alpha virt. eigenvalues -- 3.12697 3.12697 3.13604 3.13604 3.13790 Alpha virt. eigenvalues -- 3.13790 3.14244 3.14244 3.18259 3.18259 Alpha virt. eigenvalues -- 3.18653 3.18653 3.21244 3.21244 3.22333 Alpha virt. eigenvalues -- 3.22333 3.22719 3.22719 3.25409 3.27329 Alpha virt. eigenvalues -- 3.27329 3.27658 3.27658 3.28681 3.28681 Alpha virt. eigenvalues -- 3.28791 3.28791 3.30131 3.30131 3.30457 Alpha virt. eigenvalues -- 3.30457 3.32523 3.32523 3.35479 3.35479 Alpha virt. eigenvalues -- 3.38945 3.38945 3.39816 3.39816 3.41026 Alpha virt. eigenvalues -- 3.41026 3.45857 3.45857 3.48405 3.48405 Alpha virt. eigenvalues -- 3.48481 3.50435 3.50901 3.50901 3.52295 Alpha virt. eigenvalues -- 3.52295 3.54257 3.54257 3.54481 3.54481 Alpha virt. eigenvalues -- 3.57196 3.57196 3.58552 3.58552 3.58582 Alpha virt. eigenvalues -- 3.58582 3.62838 3.62838 3.64089 3.65275 Alpha virt. eigenvalues -- 3.65275 3.67674 3.67674 3.70668 3.70668 Alpha virt. eigenvalues -- 3.74224 3.74224 3.74582 3.74582 3.75186 Alpha virt. eigenvalues -- 3.75186 3.75272 3.77521 3.77521 3.79096 Alpha virt. eigenvalues -- 3.79096 3.79589 3.79589 3.80733 3.80733 Alpha virt. eigenvalues -- 3.80853 3.80853 3.82133 3.95650 3.95650 Alpha virt. eigenvalues -- 4.02622 4.02622 4.05200 4.05200 4.09962 Alpha virt. eigenvalues -- 4.09962 4.11988 4.19993 4.19993 4.25152 Alpha virt. eigenvalues -- 4.26944 4.26944 4.34928 4.34928 4.40064 Alpha virt. eigenvalues -- 4.40064 4.46124 4.46124 4.46431 4.50530 Alpha virt. eigenvalues -- 4.50530 4.53694 4.53694 4.55127 4.60164 Alpha virt. eigenvalues -- 4.60164 4.62389 4.62389 4.77851 4.77851 Alpha virt. eigenvalues -- 4.82607 4.82607 4.89897 4.89897 4.93791 Alpha virt. eigenvalues -- 4.93791 4.99798 4.99798 5.10268 5.10268 Alpha virt. eigenvalues -- 5.11960 5.11960 5.12343 5.12343 5.16221 Alpha virt. eigenvalues -- 5.24233 5.24233 5.26281 5.26281 5.29164 Alpha virt. eigenvalues -- 5.29890 5.32957 5.34187 5.34187 5.35809 Alpha virt. eigenvalues -- 5.35809 5.42866 5.46567 5.46567 5.46623 Alpha virt. eigenvalues -- 5.46623 5.47117 5.47117 5.48300 5.48300 Alpha virt. eigenvalues -- 5.51913 5.51913 5.55912 5.55912 5.57172 Alpha virt. eigenvalues -- 5.61306 5.61306 5.80674 5.80674 6.00496 Alpha virt. eigenvalues -- 6.00496 6.11047 6.16644 6.16644 6.38951 Alpha virt. eigenvalues -- 6.38951 6.45103 6.45103 6.55012 6.55012 Alpha virt. eigenvalues -- 23.52437 23.83015 23.83015 24.26452 24.26452 Alpha virt. eigenvalues -- 24.52582 24.52582 24.57486 24.57486 24.59786 Alpha virt. eigenvalues -- 24.80442 24.80442 24.88323 24.88323 25.25294 Alpha virt. eigenvalues -- 25.25294 25.39529 25.39529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849308 0.625885 0.625885 -0.071279 -0.071279 0.020135 2 C 0.625885 4.849308 -0.071279 0.625885 0.020135 -0.071279 3 C 0.625885 -0.071279 4.849308 0.020135 0.625885 0.001129 4 C -0.071279 0.625885 0.020135 4.849308 0.001129 0.625885 5 C -0.071279 0.020135 0.625885 0.001129 4.849308 -0.000604 6 C 0.020135 -0.071279 0.001129 0.625885 -0.000604 4.849308 7 C 0.020135 0.001129 -0.071279 -0.000604 0.625885 0.000051 8 C 0.001129 0.020135 -0.000604 -0.071279 0.000051 0.625885 9 C 0.001129 -0.000604 0.020135 0.000051 -0.071279 0.000030 10 C -0.000604 0.001129 0.000051 0.020135 0.000030 -0.071279 11 C -0.000604 0.000051 0.001129 0.000030 0.020135 -0.000003 12 C 0.000051 -0.000604 0.000030 0.001129 -0.000003 0.020135 13 C 0.000051 0.000030 -0.000604 -0.000003 0.001129 0.000003 14 C 0.000030 0.000051 -0.000003 -0.000604 0.000003 0.001129 15 C 0.000030 -0.000003 0.000051 0.000003 -0.000604 -0.000003 16 C -0.000003 0.000030 0.000003 0.000051 -0.000003 -0.000604 17 C -0.000003 0.000003 0.000030 -0.000003 0.000051 0.000030 18 C 0.000003 -0.000003 -0.000003 0.000030 0.000030 0.000051 7 8 9 10 11 12 1 C 0.020135 0.001129 0.001129 -0.000604 -0.000604 0.000051 2 C 0.001129 0.020135 -0.000604 0.001129 0.000051 -0.000604 3 C -0.071279 -0.000604 0.020135 0.000051 0.001129 0.000030 4 C -0.000604 -0.071279 0.000051 0.020135 0.000030 0.001129 5 C 0.625885 0.000051 -0.071279 0.000030 0.020135 -0.000003 6 C 0.000051 0.625885 0.000030 -0.071279 -0.000003 0.020135 7 C 4.849308 0.000030 0.625885 -0.000003 -0.071279 0.000003 8 C 0.000030 4.849308 -0.000003 0.625885 0.000003 -0.071279 9 C 0.625885 -0.000003 4.849308 0.000003 0.625885 -0.000003 10 C -0.000003 0.625885 0.000003 4.849308 -0.000003 0.625885 11 C -0.071279 0.000003 0.625885 -0.000003 4.849308 0.000030 12 C 0.000003 -0.071279 -0.000003 0.625885 0.000030 4.849308 13 C 0.020135 -0.000003 -0.071279 0.000030 0.625885 0.000051 14 C -0.000003 0.020135 0.000030 -0.071279 0.000051 0.625885 15 C 0.001129 0.000030 0.020135 0.000051 -0.071279 -0.000604 16 C 0.000030 0.001129 0.000051 0.020135 -0.000604 -0.071279 17 C -0.000604 0.000051 0.001129 -0.000604 0.020135 0.001129 18 C 0.000051 -0.000604 -0.000604 0.001129 0.001129 0.020135 13 14 15 16 17 18 1 C 0.000051 0.000030 0.000030 -0.000003 -0.000003 0.000003 2 C 0.000030 0.000051 -0.000003 0.000030 0.000003 -0.000003 3 C -0.000604 -0.000003 0.000051 0.000003 0.000030 -0.000003 4 C -0.000003 -0.000604 0.000003 0.000051 -0.000003 0.000030 5 C 0.001129 0.000003 -0.000604 -0.000003 0.000051 0.000030 6 C 0.000003 0.001129 -0.000003 -0.000604 0.000030 0.000051 7 C 0.020135 -0.000003 0.001129 0.000030 -0.000604 0.000051 8 C -0.000003 0.020135 0.000030 0.001129 0.000051 -0.000604 9 C -0.071279 0.000030 0.020135 0.000051 0.001129 -0.000604 10 C 0.000030 -0.071279 0.000051 0.020135 -0.000604 0.001129 11 C 0.625885 0.000051 -0.071279 -0.000604 0.020135 0.001129 12 C 0.000051 0.625885 -0.000604 -0.071279 0.001129 0.020135 13 C 4.849308 -0.000604 0.625885 0.001129 -0.071279 0.020135 14 C -0.000604 4.849308 0.001129 0.625885 0.020135 -0.071279 15 C 0.625885 0.001129 4.849308 0.020135 0.625885 -0.071279 16 C 0.001129 0.625885 0.020135 4.849308 -0.071279 0.625885 17 C -0.071279 0.020135 0.625885 -0.071279 4.849308 0.625885 18 C 0.020135 -0.071279 -0.071279 0.625885 0.625885 4.849308 Mulliken charges: 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 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 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 APT charges: 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 7 C -0.000000 8 C -0.000000 9 C 0.000000 10 C 0.000000 11 C -0.000000 12 C 0.000000 13 C 0.000000 14 C -0.000000 15 C -0.000000 16 C 0.000000 17 C 0.000000 18 C -0.000000 Sum of APT charges = -0.00000 APT 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 7 C -0.000000 8 C -0.000000 9 C 0.000000 10 C 0.000000 11 C -0.000000 12 C 0.000000 13 C 0.000000 14 C -0.000000 15 C -0.000000 16 C 0.000000 17 C 0.000000 18 C -0.000000 Electronic spatial extent (au): = 5537.3246 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= -100.7962 YY= -100.7962 ZZ= -102.9205 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7081 YY= 0.7081 ZZ= -1.4162 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= -4356.6461 YYYY= -4356.6461 ZZZZ= -121.2151 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1452.2154 XXZZ= -756.2698 YYZZ= -756.2698 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.982988061489D+02 E-N=-3.178821308734D+03 KE= 6.792757788902D+02 Symmetry AG KE= 1.843181694104D+02 Symmetry B1G KE= 1.468775671194D+02 Symmetry B2G KE= 4.231891848619D+00 Symmetry B3G KE= 4.231891848619D+00 Symmetry AU KE= 4.444831336652D+00 Symmetry B1U KE= 6.448365491987D+00 Symmetry B2U KE= 1.786605197304D+02 Symmetry B3U KE= 1.500625421041D+02 Exact polarizability: 457.233 0.000 457.233 -0.000 0.000 83.054 Approx polarizability: 945.775 -0.000 945.775 -0.000 -0.000 96.165 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16876 LenP2D= 38385. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4882 -5.3524 -5.3523 -0.0049 0.0027 0.0034 Low frequencies --- 62.5676 62.5676 80.0828 Diagonal vibrational polarizability: 1.2962930 1.2962930 0.0000000 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 ?A ?A ?A Frequencies -- 62.5676 62.5676 80.0828 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0277 0.0277 0.0453 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 0.01 0.30 -0.00 0.00 0.00 0.00 2 6 -0.17 -0.13 0.00 0.00 0.26 -0.00 0.00 0.00 0.21 3 6 -0.17 0.16 -0.00 0.02 0.24 -0.00 0.00 -0.00 -0.21 4 6 -0.21 -0.20 0.00 -0.06 0.15 -0.00 0.00 0.00 0.33 5 6 -0.20 0.22 -0.00 0.09 0.12 0.00 0.00 -0.00 -0.33 6 6 -0.20 -0.19 0.00 -0.18 0.05 0.00 0.00 0.00 0.29 7 6 -0.17 0.19 -0.00 0.21 0.02 0.00 0.00 -0.00 -0.29 8 6 -0.10 -0.15 -0.00 -0.28 0.01 0.00 -0.00 0.00 0.11 9 6 -0.06 0.15 0.00 0.29 -0.01 0.00 -0.00 -0.00 -0.11 10 6 0.06 -0.15 -0.00 -0.29 0.01 0.00 -0.00 0.00 -0.11 11 6 0.10 0.15 0.00 0.28 -0.01 0.00 -0.00 0.00 0.11 12 6 0.17 -0.19 -0.00 -0.21 -0.02 0.00 -0.00 -0.00 -0.29 13 6 0.20 0.19 0.00 0.18 -0.05 -0.00 -0.00 0.00 0.29 14 6 0.20 -0.22 0.00 -0.09 -0.12 0.00 -0.00 -0.00 -0.33 15 6 0.21 0.20 -0.00 0.06 -0.15 -0.00 0.00 0.00 0.33 16 6 0.17 -0.16 0.00 -0.02 -0.24 0.00 0.00 -0.00 -0.21 17 6 0.17 0.13 -0.00 -0.00 -0.26 -0.00 0.00 0.00 0.21 18 6 0.14 -0.02 -0.00 -0.01 -0.30 -0.00 0.00 -0.00 0.00 4 5 6 ?A ?A ?A Frequencies -- 80.0828 162.6880 162.6880 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0453 0.1871 0.1871 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 0.33 -0.02 0.31 -0.00 -0.09 -0.07 0.00 2 6 0.00 0.00 0.26 -0.05 0.12 -0.00 -0.13 -0.28 0.00 3 6 0.00 0.00 0.26 -0.01 0.23 -0.00 -0.14 0.20 -0.00 4 6 -0.00 0.00 0.06 -0.19 -0.12 0.00 -0.10 -0.22 0.00 5 6 0.00 -0.00 0.06 0.13 -0.02 0.00 -0.17 0.25 -0.00 6 6 -0.00 -0.00 -0.17 -0.26 -0.17 0.00 0.11 -0.05 -0.00 7 6 0.00 -0.00 -0.17 0.28 -0.14 0.00 -0.01 0.11 -0.00 8 6 -0.00 -0.00 -0.31 -0.08 -0.11 0.00 0.30 0.02 -0.00 9 6 0.00 -0.00 -0.31 0.20 -0.11 0.00 0.24 0.02 -0.00 10 6 -0.00 -0.00 -0.31 0.20 -0.11 0.00 0.24 0.02 -0.00 11 6 0.00 -0.00 -0.31 -0.08 -0.11 -0.00 0.30 0.02 -0.00 12 6 -0.00 -0.00 -0.17 0.28 -0.14 -0.00 -0.01 0.11 -0.00 13 6 -0.00 -0.00 -0.17 -0.26 -0.17 -0.00 0.11 -0.05 0.00 14 6 0.00 -0.00 0.06 0.13 -0.02 -0.00 -0.17 0.25 -0.00 15 6 -0.00 -0.00 0.06 -0.19 -0.12 0.00 -0.10 -0.22 0.00 16 6 0.00 -0.00 0.26 -0.01 0.23 -0.00 -0.14 0.20 -0.00 17 6 0.00 0.00 0.26 -0.05 0.12 0.00 -0.13 -0.28 0.00 18 6 0.00 0.00 0.33 -0.02 0.31 -0.00 -0.09 -0.07 0.00 7 8 9 ?A ?A ?A Frequencies -- 182.6967 182.6967 276.4859 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.2360 0.2360 0.5405 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 0.33 -0.00 -0.00 0.00 0.01 0.33 -0.00 2 6 0.00 0.00 0.17 -0.00 -0.00 -0.29 -0.03 0.10 -0.00 3 6 0.00 0.00 0.16 -0.00 0.00 0.29 0.05 0.05 -0.00 4 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.29 -0.21 -0.21 0.00 5 6 0.00 -0.00 -0.17 -0.00 0.00 0.29 0.22 -0.23 0.00 6 6 -0.00 -0.00 -0.33 0.00 0.00 -0.00 -0.14 -0.14 0.00 7 6 0.00 -0.00 -0.33 0.00 0.00 -0.00 0.09 -0.12 0.00 8 6 0.00 -0.00 -0.17 0.00 0.00 0.29 0.24 -0.00 0.00 9 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.29 -0.27 0.01 -0.00 10 6 0.00 -0.00 0.16 -0.00 0.00 0.29 0.27 -0.01 -0.00 11 6 -0.00 -0.00 0.17 -0.00 -0.00 -0.29 -0.24 0.00 -0.00 12 6 0.00 -0.00 0.33 -0.00 0.00 0.00 -0.09 0.12 -0.00 13 6 -0.00 0.00 0.33 -0.00 0.00 0.00 0.14 0.14 -0.00 14 6 -0.00 0.00 0.17 -0.00 -0.00 -0.29 -0.22 0.23 -0.00 15 6 0.00 0.00 0.16 0.00 0.00 0.29 0.21 0.21 -0.00 16 6 -0.00 0.00 -0.16 0.00 -0.00 -0.29 -0.05 -0.05 0.00 17 6 -0.00 -0.00 -0.17 0.00 0.00 0.29 0.03 -0.10 -0.00 18 6 -0.00 -0.00 -0.33 0.00 -0.00 -0.00 -0.01 -0.33 0.00 10 11 12 ?A ?A ?A Frequencies -- 276.4860 297.7023 297.7023 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.5405 0.6266 0.6266 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.33 0.00 -0.00 0.00 2 6 -0.12 -0.29 0.00 0.00 0.00 0.06 0.00 0.00 0.33 3 6 -0.12 0.30 -0.00 0.00 0.00 0.06 0.00 -0.00 -0.33 4 6 -0.04 -0.14 0.00 -0.00 -0.00 -0.31 -0.00 0.00 0.11 5 6 -0.01 0.11 -0.00 0.00 -0.00 -0.31 -0.00 -0.00 -0.12 6 6 0.25 0.10 -0.00 0.00 -0.00 -0.16 -0.00 -0.00 -0.29 7 6 0.27 -0.12 0.00 -0.00 0.00 -0.17 -0.00 0.00 0.29 8 6 0.22 0.08 -0.00 0.00 0.00 0.26 0.00 -0.00 -0.21 9 6 0.18 -0.08 0.00 -0.00 0.00 0.25 0.00 0.00 0.22 10 6 -0.18 0.08 -0.00 0.00 0.00 0.25 0.00 -0.00 0.22 11 6 -0.22 -0.08 0.00 -0.00 0.00 0.26 0.00 -0.00 -0.21 12 6 -0.27 0.12 0.00 -0.00 0.00 -0.17 0.00 0.00 0.29 13 6 -0.25 -0.10 -0.00 0.00 0.00 -0.16 0.00 0.00 -0.29 14 6 0.01 -0.11 0.00 -0.00 -0.00 -0.31 -0.00 0.00 -0.12 15 6 0.04 0.14 -0.00 -0.00 -0.00 -0.31 -0.00 -0.00 0.11 16 6 0.12 -0.30 0.00 0.00 -0.00 0.06 0.00 -0.00 -0.33 17 6 0.12 0.29 -0.00 -0.00 -0.00 0.06 0.00 0.00 0.33 18 6 0.06 -0.03 -0.00 0.00 0.00 0.33 0.00 -0.00 0.00 13 14 15 ?A ?A ?A Frequencies -- 369.6569 369.6569 392.7272 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.9661 0.9661 1.0905 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.32 -0.00 0.04 -0.07 -0.00 -0.00 0.00 -0.01 2 6 -0.03 0.03 -0.00 0.11 0.31 -0.00 -0.00 -0.00 -0.33 3 6 0.08 -0.11 0.00 0.09 -0.29 0.00 0.00 -0.00 0.33 4 6 -0.21 -0.25 0.00 -0.06 -0.01 -0.00 0.00 0.00 0.12 5 6 0.16 -0.23 0.00 -0.14 0.11 0.00 -0.00 0.00 -0.11 6 6 0.10 0.02 0.00 -0.27 -0.17 0.00 0.00 0.00 0.29 7 6 -0.21 0.09 -0.00 -0.20 0.15 -0.00 0.00 -0.00 -0.29 8 6 0.29 0.07 -0.00 0.16 -0.01 0.00 -0.00 -0.00 -0.22 9 6 -0.19 0.07 -0.00 0.26 -0.02 -0.00 -0.00 0.00 0.21 10 6 -0.19 0.07 -0.00 0.26 -0.02 -0.00 0.00 -0.00 -0.21 11 6 0.29 0.07 0.00 0.16 -0.01 0.00 0.00 0.00 0.22 12 6 -0.21 0.09 0.00 -0.20 0.15 -0.00 0.00 -0.00 0.29 13 6 0.10 0.02 0.00 -0.27 -0.17 0.00 -0.00 -0.00 -0.29 14 6 0.16 -0.23 0.00 -0.14 0.11 0.00 -0.00 0.00 0.11 15 6 -0.21 -0.25 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.12 16 6 0.08 -0.11 -0.00 0.09 -0.29 0.00 -0.00 -0.00 -0.33 17 6 -0.03 0.03 -0.00 0.11 0.31 -0.00 0.00 0.00 0.33 18 6 0.01 0.32 -0.00 0.04 -0.07 -0.00 0.00 -0.00 0.01 16 17 18 ?A ?A ?A Frequencies -- 392.7272 401.2978 401.2982 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.0905 1.1386 1.1386 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 0.33 -0.00 -0.01 0.00 0.00 -0.33 0.00 2 6 -0.00 -0.00 -0.06 0.05 0.12 0.00 0.10 0.29 -0.00 3 6 0.00 -0.00 -0.05 0.04 -0.10 -0.00 -0.11 0.30 -0.00 4 6 0.00 0.00 -0.31 -0.15 -0.17 -0.00 -0.16 -0.19 -0.00 5 6 -0.00 0.00 -0.32 -0.13 0.16 0.00 0.17 -0.20 -0.00 6 6 -0.00 -0.00 0.17 0.26 0.15 -0.00 0.13 0.08 0.00 7 6 0.00 -0.00 0.16 0.25 -0.14 0.00 -0.15 0.09 0.00 8 6 0.00 0.00 0.25 -0.33 -0.06 0.00 -0.05 -0.01 0.00 9 6 -0.00 0.00 0.26 -0.32 0.06 -0.00 0.07 -0.02 0.00 10 6 -0.00 0.00 -0.26 0.32 -0.06 0.00 -0.07 0.02 -0.00 11 6 0.00 0.00 -0.25 0.33 0.06 -0.00 0.05 0.01 -0.00 12 6 -0.00 0.00 -0.16 -0.25 0.14 -0.00 0.15 -0.09 -0.00 13 6 -0.00 -0.00 -0.17 -0.26 -0.15 0.00 -0.13 -0.08 -0.00 14 6 0.00 -0.00 0.32 0.13 -0.16 0.00 -0.17 0.20 0.00 15 6 -0.00 -0.00 0.31 0.15 0.17 -0.00 0.16 0.19 0.00 16 6 -0.00 0.00 0.05 -0.04 0.10 -0.00 0.11 -0.30 -0.00 17 6 0.00 0.00 0.06 -0.05 -0.12 0.00 -0.10 -0.29 0.00 18 6 -0.00 -0.00 -0.33 0.00 0.01 -0.00 -0.00 0.33 -0.00 19 20 21 ?A ?A ?A Frequencies -- 408.0244 408.0245 414.1182 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.1771 1.1771 1.2125 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.00 0.33 0.00 0.01 0.28 -0.00 2 6 0.06 0.18 0.00 -0.10 -0.26 -0.00 -0.02 0.02 0.00 3 6 0.08 -0.23 -0.00 0.08 -0.22 -0.00 0.11 -0.27 0.00 4 6 -0.21 -0.25 -0.00 0.06 0.06 -0.00 -0.18 -0.23 0.00 5 6 -0.21 0.25 -0.00 -0.02 0.02 -0.00 -0.03 -0.00 0.00 6 6 0.26 0.15 0.00 0.12 0.07 0.00 0.25 0.13 -0.00 7 6 0.24 -0.13 0.00 -0.17 0.10 0.00 -0.24 0.15 -0.00 8 6 -0.14 -0.02 0.00 -0.30 -0.05 0.00 0.01 0.02 -0.00 9 6 -0.08 0.01 0.00 0.32 -0.06 0.00 0.29 -0.04 -0.00 10 6 -0.08 0.01 -0.00 0.32 -0.06 -0.00 -0.29 0.04 0.00 11 6 -0.14 -0.02 -0.00 -0.30 -0.05 -0.00 -0.01 -0.02 0.00 12 6 0.24 -0.13 -0.00 -0.17 0.10 0.00 0.24 -0.15 0.00 13 6 0.26 0.15 0.00 0.12 0.07 -0.00 -0.25 -0.13 0.00 14 6 -0.21 0.25 0.00 -0.02 0.02 0.00 0.03 0.00 -0.00 15 6 -0.21 -0.25 0.00 0.06 0.06 0.00 0.18 0.23 -0.00 16 6 0.08 -0.23 0.00 0.08 -0.22 -0.00 -0.11 0.27 0.00 17 6 0.06 0.18 -0.00 -0.10 -0.26 -0.00 0.02 -0.02 0.00 18 6 0.01 0.03 -0.00 -0.00 0.33 -0.00 -0.01 -0.28 0.00 22 23 24 ?A ?A ?A Frequencies -- 414.1182 444.4648 444.4648 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.2125 1.3967 1.3967 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.33 2 6 0.11 0.31 -0.00 -0.00 0.00 -0.29 -0.00 -0.00 -0.17 3 6 0.03 -0.15 0.00 0.00 0.00 0.29 0.00 -0.00 -0.17 4 6 -0.11 -0.11 0.00 -0.00 -0.00 0.29 -0.00 -0.00 -0.17 5 6 -0.21 0.26 -0.00 -0.00 -0.00 -0.29 0.00 -0.00 -0.17 6 6 -0.14 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.33 7 6 0.16 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.33 8 6 0.33 0.06 -0.00 0.00 -0.00 -0.29 -0.00 -0.00 -0.17 9 6 0.15 -0.05 0.00 -0.00 0.00 0.29 0.00 -0.00 -0.17 10 6 -0.15 0.05 -0.00 -0.00 0.00 0.29 -0.00 0.00 -0.17 11 6 -0.33 -0.06 0.00 0.00 0.00 -0.29 0.00 0.00 -0.17 12 6 -0.16 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.33 13 6 0.14 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.33 14 6 0.21 -0.26 0.00 0.00 -0.00 -0.29 -0.00 0.00 -0.17 15 6 0.11 0.11 -0.00 0.00 0.00 0.29 0.00 0.00 -0.17 16 6 -0.03 0.15 -0.00 -0.00 0.00 0.29 -0.00 0.00 -0.17 17 6 -0.11 -0.31 0.00 -0.00 -0.00 -0.29 0.00 0.00 -0.17 18 6 -0.02 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.33 25 26 27 ?A ?A ?A Frequencies -- 446.4100 454.1225 454.1225 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.4090 1.4581 1.4581 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 -0.00 0.33 -0.00 -0.00 0.00 2 6 0.08 0.22 -0.00 -0.00 -0.00 -0.26 0.00 0.00 -0.21 3 6 -0.08 0.22 -0.00 0.00 -0.00 -0.26 -0.00 0.00 0.21 4 6 0.15 0.18 -0.00 -0.00 -0.00 0.06 -0.00 0.00 0.33 5 6 -0.15 0.18 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.33 6 6 0.20 0.12 0.00 -0.00 -0.00 0.17 0.00 -0.00 -0.29 7 6 -0.20 0.12 0.00 0.00 -0.00 0.17 -0.00 0.00 0.29 8 6 0.23 0.04 -0.00 0.00 -0.00 -0.31 0.00 0.00 0.11 9 6 -0.23 0.04 -0.00 0.00 -0.00 -0.31 0.00 -0.00 -0.11 10 6 0.23 -0.04 -0.00 -0.00 0.00 0.31 -0.00 0.00 0.11 11 6 -0.23 -0.04 -0.00 -0.00 0.00 0.31 -0.00 -0.00 -0.11 12 6 0.20 -0.12 0.00 -0.00 0.00 -0.17 0.00 -0.00 -0.29 13 6 -0.20 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 0.29 14 6 0.15 -0.18 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.33 15 6 -0.15 -0.18 -0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.33 16 6 0.08 -0.22 -0.00 0.00 0.00 0.26 0.00 -0.00 -0.21 17 6 -0.08 -0.22 -0.00 -0.00 -0.00 0.26 0.00 0.00 0.21 18 6 0.00 -0.24 0.00 -0.00 0.00 -0.33 0.00 0.00 -0.00 28 29 30 ?A ?A ?A Frequencies -- 459.1105 459.1105 618.4509 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.4903 1.4903 2.7042 IR Inten -- 0.0000 0.0000 18.4239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.00 0.00 0.00 0.23 0.02 -0.00 2 6 0.00 -0.00 -0.31 -0.00 0.00 -0.12 0.19 -0.13 0.00 3 6 -0.00 -0.00 -0.31 0.00 -0.00 0.11 0.16 0.17 -0.00 4 6 0.00 0.00 0.25 -0.00 -0.00 0.22 0.06 -0.23 0.00 5 6 -0.00 0.00 0.26 -0.00 0.00 -0.21 0.02 0.24 -0.00 6 6 0.00 0.00 -0.16 0.00 0.00 -0.29 -0.10 -0.21 0.00 7 6 0.00 -0.00 -0.17 0.00 -0.00 0.29 -0.14 0.19 -0.00 8 6 0.00 0.00 0.05 -0.00 -0.00 0.33 -0.21 -0.10 0.00 9 6 -0.00 0.00 0.06 -0.00 -0.00 -0.33 -0.23 0.06 -0.00 10 6 -0.00 0.00 0.06 0.00 -0.00 -0.33 -0.23 0.06 0.00 11 6 0.00 0.00 0.05 0.00 0.00 0.33 -0.21 -0.10 0.00 12 6 0.00 -0.00 -0.17 -0.00 0.00 0.29 -0.14 0.19 -0.00 13 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.29 -0.10 -0.21 0.00 14 6 0.00 0.00 0.26 0.00 -0.00 -0.21 0.02 0.24 -0.00 15 6 -0.00 0.00 0.25 -0.00 0.00 0.22 0.06 -0.23 0.00 16 6 -0.00 0.00 -0.31 -0.00 0.00 0.11 0.16 0.17 -0.00 17 6 0.00 0.00 -0.31 -0.00 0.00 -0.12 0.19 -0.13 0.00 18 6 0.00 -0.00 0.33 0.00 -0.00 0.00 0.23 0.02 -0.00 31 32 33 ?A ?A ?A Frequencies -- 618.4509 951.2665 951.2666 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 2.7042 6.3979 6.3979 IR Inten -- 18.4239 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.23 0.00 0.30 0.02 -0.00 0.04 -0.14 0.00 2 6 -0.13 -0.19 0.00 0.21 -0.16 0.00 -0.19 -0.06 0.00 3 6 0.17 -0.16 0.00 0.15 0.17 -0.00 0.24 -0.02 0.00 4 6 -0.23 -0.06 0.00 -0.02 -0.16 0.00 -0.25 0.15 -0.00 5 6 0.24 -0.02 0.00 -0.08 0.12 -0.00 0.23 0.19 -0.00 6 6 -0.21 0.10 -0.00 -0.17 0.03 0.00 -0.09 0.27 -0.00 7 6 0.19 0.14 -0.00 -0.19 -0.10 0.00 0.04 0.25 -0.00 8 6 -0.10 0.21 -0.00 -0.11 0.25 -0.00 0.10 0.16 -0.00 9 6 0.06 0.23 -0.00 -0.08 -0.28 0.00 -0.13 0.09 -0.00 10 6 0.06 0.23 -0.00 0.08 0.28 -0.00 0.13 -0.09 0.00 11 6 -0.10 0.21 -0.00 0.11 -0.25 0.00 -0.10 -0.16 0.00 12 6 0.19 0.14 -0.00 0.19 0.10 -0.00 -0.04 -0.25 0.00 13 6 -0.21 0.10 -0.00 0.17 -0.03 0.00 0.09 -0.27 0.00 14 6 0.24 -0.02 -0.00 0.08 -0.12 -0.00 -0.23 -0.19 0.00 15 6 -0.23 -0.06 -0.00 0.02 0.16 -0.00 0.25 -0.15 0.00 16 6 0.17 -0.16 0.00 -0.15 -0.17 0.00 -0.24 0.02 0.00 17 6 -0.13 -0.19 0.00 -0.21 0.16 -0.00 0.19 0.06 -0.00 18 6 0.02 -0.23 0.00 -0.30 -0.02 0.00 -0.04 0.14 -0.00 34 35 36 ?A ?A ?A Frequencies -- 1299.2606 1299.2606 1615.5392 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 11.9350 11.9350 18.4530 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.00 0.32 -0.00 -0.00 0.33 -0.00 -0.00 2 6 0.28 -0.05 0.00 0.12 -0.13 0.00 0.03 -0.08 0.00 3 6 -0.28 -0.05 0.00 0.12 0.13 -0.00 0.04 0.08 -0.00 4 6 0.18 -0.21 0.00 -0.18 0.04 -0.00 -0.25 0.18 -0.00 5 6 -0.18 -0.21 0.00 -0.17 -0.04 0.00 -0.25 -0.18 0.00 6 6 -0.08 -0.05 0.00 -0.16 0.28 -0.00 -0.03 0.17 -0.00 7 6 0.08 -0.05 0.00 -0.16 -0.28 0.00 -0.04 -0.17 0.00 8 6 -0.09 0.27 -0.00 0.05 0.17 -0.00 0.08 -0.24 0.00 9 6 0.10 0.26 -0.00 0.05 -0.17 0.00 0.08 0.24 -0.00 10 6 0.10 0.26 -0.00 0.05 -0.17 -0.00 -0.08 -0.24 0.00 11 6 -0.09 0.27 -0.00 0.05 0.17 -0.00 -0.08 0.24 -0.00 12 6 0.08 -0.05 -0.00 -0.16 -0.28 0.00 0.04 0.17 -0.00 13 6 -0.08 -0.05 -0.00 -0.16 0.28 -0.00 0.03 -0.17 0.00 14 6 -0.18 -0.21 0.00 -0.17 -0.04 0.00 0.25 0.18 -0.00 15 6 0.18 -0.21 0.00 -0.18 0.04 -0.00 0.25 -0.18 0.00 16 6 -0.28 -0.05 0.00 0.12 0.13 -0.00 -0.04 -0.08 0.00 17 6 0.28 -0.05 0.00 0.12 -0.13 0.00 -0.03 0.08 -0.00 18 6 0.00 0.10 -0.00 0.32 -0.00 0.00 -0.33 0.00 -0.00 37 38 39 ?A ?A ?A Frequencies -- 1615.5393 1781.2220 1873.7875 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 18.4530 22.4320 24.8240 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 -0.00 0.24 -0.11 -0.04 -0.00 2 6 0.31 -0.10 -0.00 -0.00 0.00 -0.24 -0.26 0.12 0.00 3 6 -0.31 -0.10 -0.00 -0.00 -0.00 -0.24 0.31 0.11 0.00 4 6 0.04 -0.12 0.00 -0.00 0.00 0.24 0.18 -0.11 -0.00 5 6 -0.05 -0.12 0.00 0.00 0.00 0.24 -0.03 0.03 -0.00 6 6 -0.17 0.23 -0.00 0.00 -0.00 -0.24 0.08 -0.20 0.00 7 6 0.17 0.23 -0.00 -0.00 -0.00 -0.24 -0.16 -0.29 0.00 8 6 0.01 0.21 -0.00 -0.00 0.00 0.24 -0.07 0.28 -0.00 9 6 -0.01 0.22 -0.00 0.00 0.00 0.24 0.06 0.11 -0.00 10 6 0.01 -0.22 -0.00 -0.00 -0.00 -0.24 0.06 0.11 0.00 11 6 -0.01 -0.21 0.00 0.00 -0.00 -0.24 -0.07 0.28 -0.00 12 6 -0.17 -0.23 0.00 0.00 0.00 0.24 -0.16 -0.29 0.00 13 6 0.17 -0.23 0.00 -0.00 0.00 0.24 0.08 -0.20 0.00 14 6 0.05 0.12 -0.00 -0.00 -0.00 -0.24 -0.03 0.03 0.00 15 6 -0.04 0.12 -0.00 0.00 -0.00 -0.24 0.18 -0.11 0.00 16 6 0.31 0.10 -0.00 0.00 0.00 0.24 0.31 0.11 -0.00 17 6 -0.31 0.10 -0.00 -0.00 0.00 0.24 -0.26 0.12 -0.00 18 6 -0.00 -0.06 0.00 -0.00 -0.00 -0.24 -0.11 -0.04 0.00 40 41 42 ?A ?A ?A Frequencies -- 1873.7875 2000.5053 2000.5053 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 24.8240 28.2951 28.2951 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.01 -0.00 -0.06 -0.00 -0.00 0.33 -0.00 -0.00 2 6 -0.17 0.02 0.00 0.16 -0.05 0.00 -0.27 0.10 0.00 3 6 0.04 0.06 0.00 -0.06 -0.02 0.00 -0.31 -0.11 0.00 4 6 -0.18 0.18 -0.00 -0.20 0.16 -0.00 0.16 -0.14 -0.00 5 6 -0.25 -0.21 0.00 0.13 0.11 -0.00 0.22 0.19 -0.00 6 6 0.15 -0.21 0.00 0.16 -0.27 0.00 -0.05 0.10 0.00 7 6 0.06 0.03 0.00 -0.13 -0.22 0.00 -0.10 -0.19 0.00 8 6 -0.01 -0.17 0.00 -0.06 0.33 -0.00 -0.00 -0.00 -0.00 9 6 0.04 0.31 -0.00 0.06 0.31 -0.00 0.02 0.11 -0.00 10 6 0.04 0.31 -0.00 -0.06 -0.31 0.00 -0.02 -0.11 0.00 11 6 -0.01 -0.17 0.00 0.06 -0.33 0.00 0.00 0.00 0.00 12 6 0.06 0.03 -0.00 0.13 0.22 -0.00 0.10 0.19 -0.00 13 6 0.15 -0.21 0.00 -0.16 0.27 -0.00 0.05 -0.10 -0.00 14 6 -0.25 -0.21 0.00 -0.13 -0.11 0.00 -0.22 -0.19 0.00 15 6 -0.18 0.18 -0.00 0.20 -0.16 0.00 -0.16 0.14 -0.00 16 6 0.04 0.06 -0.00 0.06 0.02 -0.00 0.31 0.11 -0.00 17 6 -0.17 0.02 -0.00 -0.16 0.05 -0.00 0.27 -0.10 0.00 18 6 0.31 -0.01 0.00 0.06 0.00 0.00 -0.33 0.00 0.00 43 44 45 ?A ?A ?A Frequencies -- 2035.8057 2045.9511 2045.9511 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 29.3025 29.5952 29.5952 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.29 0.01 -0.00 0.16 -0.02 0.00 2 6 -0.08 -0.22 -0.00 -0.01 -0.02 0.00 -0.31 0.11 -0.00 3 6 0.08 -0.22 0.00 -0.27 -0.09 0.00 0.15 0.08 -0.00 4 6 0.15 0.18 -0.00 -0.21 0.19 -0.00 0.14 -0.10 0.00 5 6 -0.15 0.18 -0.00 0.01 -0.02 -0.00 -0.26 -0.21 0.00 6 6 -0.20 -0.12 0.00 0.15 -0.25 0.00 0.06 -0.15 0.00 7 6 0.20 -0.12 -0.00 0.14 0.26 -0.00 0.10 0.13 -0.00 8 6 0.23 0.04 0.00 -0.02 0.00 -0.00 -0.06 0.33 -0.00 9 6 -0.23 0.04 0.00 -0.06 -0.28 0.00 0.01 0.17 -0.00 10 6 -0.23 0.04 -0.00 0.06 0.28 -0.00 -0.01 -0.17 0.00 11 6 0.23 0.04 -0.00 0.02 -0.00 0.00 0.06 -0.33 0.00 12 6 0.20 -0.12 -0.00 -0.14 -0.26 0.00 -0.10 -0.13 0.00 13 6 -0.20 -0.12 -0.00 -0.15 0.25 -0.00 -0.06 0.15 -0.00 14 6 -0.15 0.18 0.00 -0.01 0.02 0.00 0.26 0.21 -0.00 15 6 0.15 0.18 0.00 0.21 -0.19 0.00 -0.14 0.10 -0.00 16 6 0.08 -0.22 0.00 0.27 0.09 -0.00 -0.15 -0.08 0.00 17 6 -0.08 -0.22 0.00 0.01 0.02 -0.00 0.31 -0.11 0.00 18 6 -0.00 0.24 -0.00 -0.29 -0.01 0.00 -0.16 0.02 -0.00 46 47 48 ?A ?A ?A Frequencies -- 2094.0001 2094.0001 19446.2510 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 31.0017 31.0017 2673.6418 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.33 0.00 -0.00 0.24 0.00 -0.00 2 6 -0.21 0.08 0.00 -0.23 0.08 -0.00 -0.22 0.08 -0.00 3 6 0.18 0.07 0.00 -0.25 -0.09 0.00 -0.22 -0.08 0.00 4 6 0.25 -0.21 -0.00 0.03 -0.02 0.00 0.18 -0.15 0.00 5 6 -0.25 -0.21 0.00 0.06 0.05 -0.00 0.18 0.15 -0.00 6 6 -0.14 0.24 0.00 0.09 -0.16 0.00 -0.12 0.20 -0.00 7 6 0.15 0.26 -0.00 0.07 0.13 -0.00 -0.12 -0.20 0.00 8 6 0.02 -0.09 -0.00 -0.05 0.32 -0.00 0.04 -0.23 0.00 9 6 -0.03 -0.13 -0.00 -0.05 -0.30 0.00 0.04 0.23 -0.00 10 6 -0.03 -0.13 0.00 -0.05 -0.30 0.00 0.04 0.23 -0.00 11 6 0.02 -0.09 0.00 -0.05 0.32 -0.00 0.04 -0.23 0.00 12 6 0.15 0.26 -0.00 0.07 0.13 -0.00 -0.12 -0.20 0.00 13 6 -0.14 0.24 -0.00 0.09 -0.16 0.00 -0.12 0.20 -0.00 14 6 -0.25 -0.21 0.00 0.06 0.05 -0.00 0.18 0.15 -0.00 15 6 0.25 -0.21 0.00 0.03 -0.02 0.00 0.18 -0.15 0.00 16 6 0.18 0.07 -0.00 -0.25 -0.09 0.00 -0.22 -0.08 0.00 17 6 -0.21 0.08 -0.00 -0.23 0.08 -0.00 -0.22 0.08 -0.00 18 6 0.02 -0.01 0.00 0.33 0.00 0.00 0.24 -0.00 -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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Molecular mass: 216.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5310.926675310.92667********** X 1.00000 -0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 36. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01631 0.01631 0.00815 Rotational constants (GHZ): 0.33982 0.33982 0.16991 Zero-point vibrational energy 344038.2 (Joules/Mol) 82.22711 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.02 90.02 115.22 115.22 234.07 (Kelvin) 234.07 262.86 262.86 397.80 397.80 428.33 428.33 531.85 531.85 565.05 565.05 577.38 577.38 587.06 587.06 595.82 595.82 639.49 639.49 642.28 653.38 653.38 660.56 660.56 889.81 889.81 1368.66 1368.66 1869.35 1869.35 2324.40 2324.40 2562.78 2695.96 2695.96 2878.28 2878.28 2929.07 2943.67 2943.67 3012.80 3012.80 27978.82 Zero-point correction= 0.131037 (Hartree/Particle) Thermal correction to Energy= 0.146587 Thermal correction to Enthalpy= 0.147531 Thermal correction to Gibbs Free Energy= 0.091692 Sum of electronic and zero-point Energies= -683.882029 Sum of electronic and thermal Energies= -683.866479 Sum of electronic and thermal Enthalpies= -683.865535 Sum of electronic and thermal Free Energies= -683.921374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.985 55.770 117.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.014 Rotational 0.889 2.981 26.938 Vibrational 90.207 49.808 48.571 Vibration 1 0.597 1.972 4.375 Vibration 2 0.597 1.972 4.375 Vibration 3 0.600 1.963 3.889 Vibration 4 0.600 1.963 3.889 Vibration 5 0.623 1.888 2.518 Vibration 6 0.623 1.888 2.518 Vibration 7 0.630 1.863 2.301 Vibration 8 0.630 1.863 2.301 Vibration 9 0.678 1.717 1.555 Vibration 10 0.678 1.717 1.555 Vibration 11 0.691 1.678 1.430 Vibration 12 0.691 1.678 1.430 Vibration 13 0.742 1.535 1.081 Vibration 14 0.742 1.535 1.081 Vibration 15 0.760 1.486 0.990 Vibration 16 0.760 1.486 0.990 Vibration 17 0.767 1.467 0.958 Vibration 18 0.767 1.467 0.958 Vibration 19 0.773 1.453 0.934 Vibration 20 0.773 1.453 0.934 Vibration 21 0.778 1.440 0.912 Vibration 22 0.778 1.440 0.912 Vibration 23 0.804 1.373 0.813 Vibration 24 0.804 1.373 0.813 Vibration 25 0.806 1.369 0.807 Vibration 26 0.813 1.352 0.783 Vibration 27 0.813 1.352 0.783 Vibration 28 0.817 1.341 0.769 Vibration 29 0.817 1.341 0.769 Vibration 30 0.978 0.993 0.419 Vibration 31 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.667897D-42 -42.175290 -97.112195 Total V=0 0.125201D+19 18.097606 41.671278 Vib (Bot) 0.311001D-55 -55.507238 -127.810140 Vib (Bot) 1 0.329946D+01 0.518443 1.193760 Vib (Bot) 2 0.329946D+01 0.518443 1.193759 Vib (Bot) 3 0.257160D+01 0.410203 0.944527 Vib (Bot) 4 0.257160D+01 0.410203 0.944527 Vib (Bot) 5 0.124162D+01 0.093989 0.216419 Vib (Bot) 6 0.124162D+01 0.093989 0.216419 Vib (Bot) 7 0.109834D+01 0.040735 0.093796 Vib (Bot) 8 0.109834D+01 0.040735 0.093796 Vib (Bot) 9 0.696658D+00 -0.156980 -0.361460 Vib (Bot) 10 0.696658D+00 -0.156980 -0.361461 Vib (Bot) 11 0.639638D+00 -0.194066 -0.446853 Vib (Bot) 12 0.639638D+00 -0.194066 -0.446853 Vib (Bot) 13 0.492623D+00 -0.307485 -0.708011 Vib (Bot) 14 0.492623D+00 -0.307485 -0.708011 Vib (Bot) 15 0.456245D+00 -0.340802 -0.784726 Vib (Bot) 16 0.456245D+00 -0.340802 -0.784726 Vib (Bot) 17 0.443727D+00 -0.352884 -0.812546 Vib (Bot) 18 0.443726D+00 -0.352885 -0.812547 Vib (Bot) 19 0.434246D+00 -0.362264 -0.834143 Vib (Bot) 20 0.434246D+00 -0.362264 -0.834144 Vib (Bot) 21 0.425906D+00 -0.370687 -0.853537 Vib (Bot) 22 0.425906D+00 -0.370687 -0.853537 Vib (Bot) 23 0.387556D+00 -0.411666 -0.947895 Vib (Bot) 24 0.387556D+00 -0.411666 -0.947895 Vib (Bot) 25 0.385264D+00 -0.414242 -0.953827 Vib (Bot) 26 0.376357D+00 -0.424400 -0.977218 Vib (Bot) 27 0.376357D+00 -0.424400 -0.977218 Vib (Bot) 28 0.370745D+00 -0.430925 -0.992241 Vib (Bot) 29 0.370745D+00 -0.430925 -0.992241 Vib (Bot) 30 0.236849D+00 -0.625529 -1.440333 Vib (Bot) 31 0.236849D+00 -0.625529 -1.440333 Vib (V=0) 0.582986D+05 4.765658 10.973333 Vib (V=0) 1 0.383713D+01 0.584007 1.344725 Vib (V=0) 2 0.383713D+01 0.584007 1.344725 Vib (V=0) 3 0.311975D+01 0.494120 1.137754 Vib (V=0) 4 0.311975D+01 0.494120 1.137754 Vib (V=0) 5 0.183852D+01 0.264467 0.608959 Vib (V=0) 6 0.183852D+01 0.264467 0.608959 Vib (V=0) 7 0.170679D+01 0.232180 0.534614 Vib (V=0) 8 0.170679D+01 0.232180 0.534614 Vib (V=0) 9 0.135752D+01 0.132745 0.305656 Vib (V=0) 10 0.135752D+01 0.132745 0.305656 Vib (V=0) 11 0.131187D+01 0.117892 0.271455 Vib (V=0) 12 0.131187D+01 0.117892 0.271455 Vib (V=0) 13 0.120191D+01 0.079872 0.183912 Vib (V=0) 14 0.120191D+01 0.079872 0.183912 Vib (V=0) 15 0.117687D+01 0.070730 0.162862 Vib (V=0) 16 0.117687D+01 0.070730 0.162862 Vib (V=0) 17 0.116850D+01 0.067629 0.155722 Vib (V=0) 18 0.116850D+01 0.067629 0.155721 Vib (V=0) 19 0.116225D+01 0.065298 0.150354 Vib (V=0) 20 0.116225D+01 0.065298 0.150354 Vib (V=0) 21 0.115681D+01 0.063261 0.145664 Vib (V=0) 22 0.115681D+01 0.063261 0.145664 Vib (V=0) 23 0.113261D+01 0.054082 0.124528 Vib (V=0) 24 0.113261D+01 0.054082 0.124528 Vib (V=0) 25 0.113121D+01 0.053544 0.123289 Vib (V=0) 26 0.112581D+01 0.051467 0.118507 Vib (V=0) 27 0.112581D+01 0.051467 0.118507 Vib (V=0) 28 0.112246D+01 0.050169 0.115519 Vib (V=0) 29 0.112246D+01 0.050169 0.115519 Vib (V=0) 30 0.105326D+01 0.022536 0.051891 Vib (V=0) 31 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124777D+09 8.096135 18.642039 Rotational 0.172113D+06 5.235814 12.055906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058066 0.000069200 0.000000000 2 6 -0.000030896 0.000084887 0.000000000 3 6 -0.000078232 0.000045167 0.000000000 4 6 -0.000000000 0.000090334 0.000000000 5 6 -0.000088962 0.000015686 0.000000000 6 6 0.000030896 0.000084887 0.000000000 7 6 -0.000088962 -0.000015686 0.000000000 8 6 0.000058066 0.000069200 0.000000000 9 6 -0.000078232 -0.000045167 -0.000000000 10 6 0.000078232 0.000045167 -0.000000000 11 6 -0.000058066 -0.000069200 -0.000000000 12 6 0.000088962 0.000015686 -0.000000000 13 6 -0.000030896 -0.000084887 -0.000000000 14 6 0.000088962 -0.000015686 -0.000000000 15 6 0.000000000 -0.000090334 -0.000000000 16 6 0.000078232 -0.000045167 -0.000000000 17 6 0.000030896 -0.000084887 -0.000000000 18 6 0.000058066 -0.000069200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090334 RMS 0.000052155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260108 RMS 0.000150173 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 --- 0.00122 0.00122 0.00159 0.00159 0.00251 Eigenvalues --- 0.00251 0.00419 0.00419 0.00723 0.00723 Eigenvalues --- 0.01370 0.01370 0.01661 0.02976 0.02976 Eigenvalues --- 0.03642 0.03642 0.03718 0.03718 0.05382 Eigenvalues --- 0.05382 0.07237 0.07237 0.08751 0.08751 Eigenvalues --- 0.09669 0.09669 0.10440 0.10440 0.48588 Eigenvalues --- 0.48588 0.58702 0.58702 0.65857 0.65857 Eigenvalues --- 0.69932 0.69932 0.71956 0.72202 0.72202 Eigenvalues --- 0.72773 0.72773 0.73570 0.73570 0.74504 Eigenvalues --- 0.74504 0.75031 44.26715 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R2 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R3 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R4 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R5 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R6 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R7 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R8 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R9 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R10 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R11 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R12 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R13 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R14 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R15 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R16 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R17 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 R18 2.43542 0.00026 0.00000 0.00035 0.00035 2.43576 A1 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A2 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A3 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A4 2.79253 -0.00000 0.00000 0.00000 -0.00000 2.79253 A5 2.79253 -0.00000 0.00000 0.00000 -0.00000 2.79253 A6 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A7 2.79253 0.00000 0.00000 -0.00000 -0.00000 2.79253 A8 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A9 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A10 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A11 2.79253 0.00000 0.00000 -0.00000 -0.00000 2.79253 A12 2.79253 0.00000 0.00000 -0.00000 0.00000 2.79253 A13 2.79253 0.00000 0.00000 -0.00000 -0.00000 2.79253 A14 2.79253 -0.00000 0.00000 0.00000 -0.00000 2.79253 A15 2.79253 -0.00000 0.00000 0.00000 0.00000 2.79253 A16 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A17 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A18 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-8.115370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2888 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.2888 -DE/DX = 0.0003 ! ! R3 R(2,4) 1.2888 -DE/DX = 0.0003 ! ! R4 R(3,5) 1.2888 -DE/DX = 0.0003 ! ! R5 R(4,6) 1.2888 -DE/DX = 0.0003 ! ! R6 R(5,7) 1.2888 -DE/DX = 0.0003 ! ! R7 R(6,8) 1.2888 -DE/DX = 0.0003 ! ! R8 R(7,9) 1.2888 -DE/DX = 0.0003 ! ! R9 R(8,10) 1.2888 -DE/DX = 0.0003 ! ! R10 R(9,11) 1.2888 -DE/DX = 0.0003 ! ! R11 R(10,12) 1.2888 -DE/DX = 0.0003 ! ! R12 R(11,13) 1.2888 -DE/DX = 0.0003 ! ! R13 R(12,14) 1.2888 -DE/DX = 0.0003 ! ! R14 R(13,15) 1.2888 -DE/DX = 0.0003 ! ! R15 R(14,16) 1.2888 -DE/DX = 0.0003 ! ! R16 R(15,17) 1.2888 -DE/DX = 0.0003 ! ! R17 R(16,18) 1.2888 -DE/DX = 0.0003 ! ! R18 R(17,18) 1.2888 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 160.0 -DE/DX = 0.0 ! ! A3 A(1,3,5) 160.0 -DE/DX = 0.0 ! ! A4 A(2,4,6) 160.0 -DE/DX = 0.0 ! ! A5 A(3,5,7) 160.0 -DE/DX = 0.0 ! ! A6 A(4,6,8) 160.0 -DE/DX = 0.0 ! ! A7 A(5,7,9) 160.0 -DE/DX = 0.0 ! ! A8 A(6,8,10) 160.0 -DE/DX = 0.0 ! ! A9 A(7,9,11) 160.0 -DE/DX = 0.0 ! ! A10 A(8,10,12) 160.0 -DE/DX = 0.0 ! ! A11 A(9,11,13) 160.0 -DE/DX = 0.0 ! ! A12 A(10,12,14) 160.0 -DE/DX = 0.0 ! ! A13 A(11,13,15) 160.0 -DE/DX = 0.0 ! ! A14 A(12,14,16) 160.0 -DE/DX = 0.0 ! ! A15 A(13,15,17) 160.0 -DE/DX = 0.0 ! ! A16 A(14,16,18) 160.0 -DE/DX = 0.0 ! ! A17 A(15,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(16,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(3,5,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D8 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D9 D(6,8,10,12) 0.0 -DE/DX = 0.0 ! ! D10 D(7,9,11,13) 0.0 -DE/DX = 0.0 ! ! D11 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,11,13,15) 0.0 -DE/DX = 0.0 ! ! D13 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D14 D(11,13,15,17) 0.0 -DE/DX = 0.0 ! ! D15 D(12,14,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(13,15,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(14,16,18,17) 0.0 -DE/DX = 0.0 ! ! D18 D(15,17,18,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 0.332507D+03 0.492724D+02 0.548229D+02 aniso 0.374179D+03 0.554476D+02 0.616938D+02 xx 0.457233D+03 0.677549D+02 0.753875D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.457233D+03 0.677549D+02 0.753875D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.830538D+02 0.123073D+02 0.136937D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RMP2-FC\def2TZVPP\C18\RZEPA\26-Aug-2019\0\\#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/def2TZVPP Freq\\c18.mo l\\0,1\C,-2.3852939395,2.8426826176,0.\C,-1.2691883971,3.487066454,0.\ C,-3.2136978296,1.8554293039,0.\C,-0.0000000027,3.7108586125,0.\C,-3.6 544823324,0.644383833,0.\C,1.269188392,3.4870664559,0.\C,-3.6544823314 ,-0.6443838383,0.\C,2.3852939353,2.842682621,0.\C,-3.2136978269,-1.855 4293086,0.\C,3.2136978269,1.8554293086,0.\C,-2.3852939353,-2.842682621 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Elapsed time: 0 days 20 hours 15 minutes 0.1 seconds. File lengths (MBytes): RWF= 352882 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 26 05:10:13 2019.