Entering Gaussian System, Link 0=g16 Initial command: /sob/g16/l1.exe "/sob2/gauscr/Gau-5649.inp" -scrdir="/sob2/gauscr/" Default is to use a total of 36 processors: 36 via shared-memory 1 via Linda Entering Link 1 = /sob/g16/l1.exe PID= 5651. 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 21-Sep-2019 ****************************************** %mem=10GB %chk=wB97XD_def2TZVP.chk --------------------------- #p opt freq wb97xd/def2TZVP --------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Sep 21 17:13:38 2019, MaxMem= 1342177280 cpu: 2.0 elap: 0.1 (Enter /sob/g16/l101.exe) --------------------- wb97xd/def-TZVP opted --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6106 3.64198 0. C -0.6106 3.64198 0. C -1.87327 3.1824 0. C -2.80877 2.39743 0. C -3.48062 1.23375 0. C -3.69268 0.0311 0. C -3.45935 -1.29219 0. C -2.84874 -2.34979 0. C -1.81941 -3.2135 0. C -0.67185 -3.63118 0. C 0.67185 -3.63118 0. C 1.81941 -3.2135 0. C 2.84874 -2.34979 0. C 3.45935 -1.29219 0. C 3.69268 0.0311 0. C 3.48062 1.23375 0. C 2.80877 2.39743 0. C 1.87327 3.1824 0. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Leave Link 101 at Sat Sep 21 17:13:38 2019, MaxMem= 1342177280 cpu: 9.2 elap: 0.3 (Enter /sob/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2212 estimate D2E/DX2 ! ! R2 R(1,18) 1.3437 estimate D2E/DX2 ! ! R3 R(2,3) 1.3437 estimate D2E/DX2 ! ! R4 R(3,4) 1.2212 estimate D2E/DX2 ! ! R5 R(4,5) 1.3437 estimate D2E/DX2 ! ! R6 R(5,6) 1.2212 estimate D2E/DX2 ! ! R7 R(6,7) 1.3437 estimate D2E/DX2 ! ! R8 R(7,8) 1.2212 estimate D2E/DX2 ! ! R9 R(8,9) 1.3437 estimate D2E/DX2 ! ! R10 R(9,10) 1.2212 estimate D2E/DX2 ! ! R11 R(10,11) 1.3437 estimate D2E/DX2 ! ! R12 R(11,12) 1.2212 estimate D2E/DX2 ! ! R13 R(12,13) 1.3437 estimate D2E/DX2 ! ! R14 R(13,14) 1.2212 estimate D2E/DX2 ! ! R15 R(14,15) 1.3437 estimate D2E/DX2 ! ! R16 R(15,16) 1.2212 estimate D2E/DX2 ! ! R17 R(16,17) 1.3437 estimate D2E/DX2 ! ! R18 R(17,18) 1.2212 estimate D2E/DX2 ! ! A1 A(2,1,18) 160.0 estimate D2E/DX2 ! ! A2 A(1,2,3) 160.0 estimate D2E/DX2 ! ! A3 A(2,3,4) 160.0 estimate D2E/DX2 ! ! A4 A(3,4,5) 159.9999 estimate D2E/DX2 ! ! A5 A(4,5,6) 160.0 estimate D2E/DX2 ! ! A6 A(5,6,7) 160.0 estimate D2E/DX2 ! ! A7 A(6,7,8) 160.0 estimate D2E/DX2 ! ! A8 A(7,8,9) 160.0 estimate D2E/DX2 ! ! A9 A(8,9,10) 160.0 estimate D2E/DX2 ! ! A10 A(9,10,11) 160.0 estimate D2E/DX2 ! ! A11 A(10,11,12) 160.0 estimate D2E/DX2 ! ! A12 A(11,12,13) 160.0 estimate D2E/DX2 ! ! A13 A(12,13,14) 160.0 estimate D2E/DX2 ! ! A14 A(13,14,15) 160.0 estimate D2E/DX2 ! ! A15 A(14,15,16) 160.0 estimate D2E/DX2 ! ! A16 A(15,16,17) 160.0 estimate D2E/DX2 ! ! A17 A(16,17,18) 159.9999 estimate D2E/DX2 ! ! A18 A(1,18,17) 160.0 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,18,17) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D8 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D9 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D10 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D11 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D12 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D13 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D14 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D15 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D16 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D17 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D18 D(16,17,18,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 21 17:13:39 2019, MaxMem= 1342177280 cpu: 1.8 elap: 0.1 (Enter /sob/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610602 3.641976 0.000000 2 6 0 -0.610602 3.641976 0.000000 3 6 0 -1.873268 3.182403 0.000000 4 6 0 -2.808766 2.397428 0.000000 5 6 0 -3.480616 1.233748 0.000000 6 6 0 -3.692676 0.031096 0.000000 7 6 0 -3.459345 -1.292191 0.000000 8 6 0 -2.848743 -2.349785 0.000000 9 6 0 -1.819408 -3.213500 0.000000 10 6 0 -0.671851 -3.631176 0.000000 11 6 0 0.671851 -3.631176 0.000000 12 6 0 1.819408 -3.213500 0.000000 13 6 0 2.848743 -2.349785 0.000000 14 6 0 3.459345 -1.292191 0.000000 15 6 0 3.692676 0.031096 0.000000 16 6 0 3.480616 1.233748 0.000000 17 6 0 2.808766 2.397428 0.000000 18 6 0 1.873268 3.182403 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.221204 0.000000 3 C 2.526028 1.343701 0.000000 4 C 3.638815 2.526029 1.221205 0.000000 5 C 4.747381 3.746537 2.526029 1.343701 0.000000 6 C 5.617531 4.747382 3.638816 2.526029 1.221205 7 C 6.396129 5.697485 4.747382 3.746537 2.526029 8 C 6.918690 6.396130 5.617531 4.747381 3.638815 9 C 7.273410 6.961233 6.396130 5.697486 4.747381 10 C 7.385352 7.273410 6.918689 6.396129 5.617530 11 C 7.273410 7.385352 7.273410 6.961233 6.396129 12 C 6.961233 7.273410 7.385352 7.273411 6.918690 13 C 6.396130 6.918690 7.273410 7.385353 7.273410 14 C 5.697485 6.396129 6.961232 7.273411 7.385352 15 C 4.747382 5.617531 6.396129 6.918690 7.273410 16 C 3.746537 4.747381 5.697485 6.396130 6.961232 17 C 2.526029 3.638815 4.747381 5.617532 6.396130 18 C 1.343701 2.526028 3.746536 4.747381 5.697485 6 7 8 9 10 6 C 0.000000 7 C 1.343701 0.000000 8 C 2.526028 1.221204 0.000000 9 C 3.746537 2.526029 1.343702 0.000000 10 C 4.747380 3.638815 2.526029 1.221204 0.000000 11 C 5.697485 4.747382 3.746538 2.526029 1.343702 12 C 6.396130 5.617532 4.747382 3.638816 2.526029 13 C 6.961232 6.396130 5.697486 4.747382 3.746538 14 C 7.273410 6.918690 6.396130 5.617532 4.747382 15 C 7.385352 7.273410 6.961232 6.396130 5.697485 16 C 7.273410 7.385352 7.273410 6.918690 6.396129 17 C 6.918690 7.273411 7.385353 7.273411 6.961233 18 C 6.396129 6.961232 7.273410 7.385352 7.273410 11 12 13 14 15 11 C 0.000000 12 C 1.221204 0.000000 13 C 2.526029 1.343702 0.000000 14 C 3.638815 2.526029 1.221204 0.000000 15 C 4.747380 3.746537 2.526028 1.343701 0.000000 16 C 5.617530 4.747381 3.638815 2.526029 1.221205 17 C 6.396129 5.697486 4.747381 3.746537 2.526029 18 C 6.918689 6.396130 5.617531 4.747382 3.638816 16 17 18 16 C 0.000000 17 C 1.343701 0.000000 18 C 2.526029 1.221205 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D9H[SGH(C18)] Deg. of freedom 2 Full point group D9H NOp 36 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610602 3.641976 0.000000 2 6 0 -0.610602 3.641976 -0.000000 3 6 0 -1.873269 3.182403 0.000000 4 6 0 -2.808765 2.397428 0.000000 5 6 0 -3.480616 1.233748 0.000000 6 6 0 -3.692676 0.031097 -0.000000 7 6 0 -3.459345 -1.292191 0.000000 8 6 0 -2.848743 -2.349785 0.000000 9 6 0 -1.819407 -3.213500 0.000000 10 6 0 -0.671851 -3.631176 -0.000000 11 6 0 0.671851 -3.631176 0.000000 12 6 0 1.819407 -3.213500 0.000000 13 6 0 2.848743 -2.349785 0.000000 14 6 0 3.459345 -1.292191 -0.000000 15 6 0 3.692676 0.031097 0.000000 16 6 0 3.480616 1.233748 0.000000 17 6 0 2.808765 2.397428 0.000000 18 6 0 1.873269 3.182403 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431470 0.3431470 0.1715735 Leave Link 202 at Sat Sep 21 17:13:39 2019, MaxMem= 1342177280 cpu: 4.3 elap: 0.1 (Enter /sob/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 225 symmetry adapted cartesian basis functions of A1 symmetry. There are 99 symmetry adapted cartesian basis functions of A2 symmetry. There are 225 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 189 symmetry adapted basis functions of A1 symmetry. There are 90 symmetry adapted basis functions of A2 symmetry. There are 189 symmetry adapted basis functions of B1 symmetry. There are 90 symmetry adapted basis functions of B2 symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 802.8531375971 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0067599444 Hartrees. Nuclear repulsion after empirical dispersion term = 802.8463776527 Hartrees. Leave Link 301 at Sat Sep 21 17:13:39 2019, MaxMem= 1342177280 cpu: 4.4 elap: 0.1 (Enter /sob/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.56D-06 NBF= 189 90 189 90 NBsUse= 557 1.00D-06 EigRej= 5.44D-08 NBFU= 189 90 188 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Sat Sep 21 17:13:40 2019, MaxMem= 1342177280 cpu: 57.3 elap: 1.6 (Enter /sob/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 21 17:13:41 2019, MaxMem= 1342177280 cpu: 7.1 elap: 0.2 (Enter /sob/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Harris En= -655.892194162295 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Leave Link 401 at Sat Sep 21 17:13:42 2019, MaxMem= 1342177280 cpu: 55.8 elap: 1.6 (Enter /sob/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341298282 LenY= 1340877730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -685.077343646202 DIIS: error= 8.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -685.077343646202 IErMin= 1 ErrMin= 8.38D-02 ErrMax= 8.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D+00 BMatP= 1.51D+00 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.17D+02 MaxDP=6.36D+03 OVMax= 9.93D-01 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 2 Pass 1 IDiag 1: E= -685.077292466942 Delta-E= 0.000051179260 Rises=F Damp=F DIIS: error= 8.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -685.077292466942 IErMin= 1 ErrMin= 8.38D-02 ErrMax= 8.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D+00 BMatP= 1.51D+00 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.77D-03 MaxDP=1.73D-01 DE= 5.12D-05 OVMax= 4.09D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-03 CP: 8.38D-01 E= -685.166093631718 Delta-E= -0.088801164776 Rises=F Damp=T DIIS: error= 3.89D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -685.166093631718 IErMin= 2 ErrMin= 3.89D-02 ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-01 BMatP= 1.51D+00 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 Coeff-Com: -0.878D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.243 Goal= None Shift= 0.000 GapD= 0.243 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.77D-03 MaxDP=1.05D-01 DE=-8.88D-02 OVMax= 2.18D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 7.39D-01 1.53D+00 E= -685.209002034873 Delta-E= -0.042908403155 Rises=F Damp=T DIIS: error= 1.89D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -685.209002034873 IErMin= 3 ErrMin= 1.89D-02 ErrMax= 1.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-02 BMatP= 3.34D-01 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: -0.107D+00-0.615D+00 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.867D-01-0.499D+00 0.159D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=5.49D-02 DE=-4.29D-02 OVMax= 1.08D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 6.37D-01 2.10D+00 2.11D+00 E= -685.252951258823 Delta-E= -0.043949223951 Rises=F Damp=F DIIS: error= 9.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -685.252951258823 IErMin= 4 ErrMin= 9.16D-04 ErrMax= 9.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 8.01D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.16D-03 Coeff-Com: 0.705D-01-0.554D-01-0.183D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.699D-01-0.549D-01-0.181D+00 0.117D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.87D-03 DE=-4.39D-02 OVMax= 1.08D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.41D-05 CP: 6.34D-01 2.13D+00 2.19D+00 1.78D+00 E= -685.253332570499 Delta-E= -0.000381311675 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -685.253332570499 IErMin= 5 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 6.46D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: -0.170D-01 0.122D+00-0.178D+00-0.351D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.170D-01 0.121D+00-0.177D+00-0.349D+00 0.142D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.26D-03 DE=-3.81D-04 OVMax= 7.22D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 6.34D-01 2.14D+00 2.18D+00 2.12D+00 1.41D+00 E= -685.253426475534 Delta-E= -0.000093905035 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -685.253426475534 IErMin= 6 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 7.84D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.124D-01 0.257D-02 0.472D-01-0.156D+00-0.985D-01 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-01 0.256D-02 0.472D-01-0.156D+00-0.984D-01 0.122D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=5.03D-04 DE=-9.39D-05 OVMax= 2.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.68D-06 CP: 6.34D-01 2.14D+00 2.16D+00 2.18D+00 1.46D+00 CP: 1.53D+00 E= -685.253432963993 Delta-E= -0.000006488459 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -685.253432963993 IErMin= 7 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 7.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.366D-02-0.245D-03 0.317D-01-0.260D-01-0.173D+00 Coeff-Com: 0.117D+01 Coeff: 0.185D-02-0.366D-02-0.245D-03 0.317D-01-0.260D-01-0.173D+00 Coeff: 0.117D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=7.99D-05 DE=-6.49D-06 OVMax= 1.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 6.34D-01 2.14D+00 2.16D+00 2.17D+00 1.43D+00 CP: 1.63D+00 1.19D+00 E= -685.253432994745 Delta-E= -0.000000030753 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -685.253432994745 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.356D-03-0.126D-02 0.665D-02-0.888D-03-0.468D-01 Coeff-Com: 0.169D+00 0.873D+00 Coeff: 0.474D-03-0.356D-03-0.126D-02 0.665D-02-0.888D-03-0.468D-01 Coeff: 0.169D+00 0.873D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=7.01D-06 DE=-3.08D-08 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.84D-08 CP: 6.34D-01 2.14D+00 2.16D+00 2.17D+00 1.43D+00 CP: 1.64D+00 1.20D+00 1.17D+00 E= -685.253432995543 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -685.253432995543 IErMin= 9 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.203D-03 0.337D-03-0.285D-02 0.120D-02 0.185D-01 Coeff-Com: -0.979D-01-0.185D+00 0.127D+01 Coeff: -0.180D-03 0.203D-03 0.337D-03-0.285D-02 0.120D-02 0.185D-01 Coeff: -0.979D-01-0.185D+00 0.127D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.00D-06 DE=-7.97D-10 OVMax= 8.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 6.34D-01 2.14D+00 2.16D+00 2.17D+00 1.43D+00 CP: 1.65D+00 1.20D+00 1.26D+00 1.36D+00 E= -685.253432995748 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -685.253432995748 IErMin=10 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.108D-03-0.107D-03 0.134D-02-0.796D-03-0.788D-02 Coeff-Com: 0.511D-01 0.301D-01-0.800D+00 0.173D+01 Coeff: 0.788D-04-0.108D-03-0.107D-03 0.134D-02-0.796D-03-0.788D-02 Coeff: 0.511D-01 0.301D-01-0.800D+00 0.173D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=5.99D-07 DE=-2.05D-10 OVMax= 6.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 6.34D-01 2.14D+00 2.16D+00 2.17D+00 1.43D+00 CP: 1.65D+00 1.20D+00 1.27D+00 1.49D+00 1.72D+00 E= -685.253432995783 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -685.253432995783 IErMin=11 ErrMin= 5.89D-08 ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-05 0.162D-04 0.805D-05-0.188D-03 0.155D-03 0.828D-03 Coeff-Com: -0.756D-02 0.924D-02 0.124D+00-0.500D+00 0.137D+01 Coeff: -0.992D-05 0.162D-04 0.805D-05-0.188D-03 0.155D-03 0.828D-03 Coeff: -0.756D-02 0.924D-02 0.124D+00-0.500D+00 0.137D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.10D-07 DE=-3.50D-11 OVMax= 1.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.24D-09 CP: 6.34D-01 2.14D+00 2.16D+00 2.17D+00 1.43D+00 CP: 1.65D+00 1.20D+00 1.26D+00 1.48D+00 1.81D+00 CP: 1.44D+00 E= -685.253432995788 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.81D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -685.253432995788 IErMin=12 ErrMin= 2.81D-09 ErrMax= 2.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-15 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-06-0.899D-06 0.484D-06 0.812D-05-0.131D-04 0.154D-04 Coeff-Com: 0.291D-03-0.206D-02-0.469D-02 0.482D-01-0.235D+00 0.119D+01 Coeff: 0.332D-06-0.899D-06 0.484D-06 0.812D-05-0.131D-04 0.154D-04 Coeff: 0.291D-03-0.206D-02-0.469D-02 0.482D-01-0.235D+00 0.119D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.66D-09 MaxDP=4.38D-08 DE=-5.00D-12 OVMax= 6.73D-08 SCF Done: E(RwB97XD) = -685.253432996 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0046 KE= 6.821285598846D+02 PE=-3.194463575859D+03 EE= 1.024235205326D+03 Leave Link 502 at Sat Sep 21 17:17:26 2019, MaxMem= 1342177280 cpu: 8044.6 elap: 223.8 (Enter /sob/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.35322 -10.35316 -10.35316 -10.35298 -10.35298 Alpha occ. eigenvalues -- -10.35272 -10.35272 -10.35249 -10.35249 -10.35099 Alpha occ. eigenvalues -- -10.35099 -10.35074 -10.35074 -10.35046 -10.35046 Alpha occ. eigenvalues -- -10.35026 -10.35026 -10.35020 -0.97083 -0.96327 Alpha occ. eigenvalues -- -0.96327 -0.94124 -0.94124 -0.90667 -0.90667 Alpha occ. eigenvalues -- -0.86396 -0.86396 -0.80325 -0.80325 -0.75324 Alpha occ. eigenvalues -- -0.75324 -0.70609 -0.70609 -0.67156 -0.67156 Alpha occ. eigenvalues -- -0.65864 -0.52049 -0.51972 -0.50764 -0.50764 Alpha occ. eigenvalues -- -0.50746 -0.50746 -0.47003 -0.47003 -0.46880 Alpha occ. eigenvalues -- -0.46880 -0.40509 -0.40509 -0.40212 -0.40212 Alpha occ. eigenvalues -- -0.31410 -0.31410 -0.31034 -0.31034 Alpha virt. eigenvalues -- -0.06271 -0.06271 -0.06179 -0.06179 0.04322 Alpha virt. eigenvalues -- 0.04322 0.05990 0.05990 0.10780 0.10780 Alpha virt. eigenvalues -- 0.11455 0.11455 0.12898 0.13153 0.13153 Alpha virt. eigenvalues -- 0.13789 0.13913 0.13913 0.17488 0.17488 Alpha virt. eigenvalues -- 0.18479 0.18479 0.22554 0.22554 0.24010 Alpha virt. eigenvalues -- 0.24376 0.25712 0.25712 0.26503 0.26503 Alpha virt. eigenvalues -- 0.29490 0.29490 0.29574 0.29574 0.29981 Alpha virt. eigenvalues -- 0.29981 0.33055 0.33055 0.34195 0.34195 Alpha virt. eigenvalues -- 0.35501 0.36253 0.36253 0.39177 0.39177 Alpha virt. eigenvalues -- 0.39491 0.39491 0.40052 0.40052 0.43116 Alpha virt. eigenvalues -- 0.43116 0.43479 0.43479 0.43825 0.43825 Alpha virt. eigenvalues -- 0.45278 0.45278 0.45480 0.45480 0.47508 Alpha virt. eigenvalues -- 0.47508 0.48016 0.48016 0.50488 0.50488 Alpha virt. eigenvalues -- 0.51229 0.51754 0.51754 0.52486 0.52486 Alpha virt. eigenvalues -- 0.52847 0.52847 0.53252 0.54255 0.54284 Alpha virt. eigenvalues -- 0.55486 0.55486 0.55545 0.55545 0.57056 Alpha virt. eigenvalues -- 0.57056 0.57134 0.58315 0.58315 0.59413 Alpha virt. eigenvalues -- 0.59413 0.60468 0.60468 0.62205 0.62205 Alpha virt. eigenvalues -- 0.62519 0.62519 0.65296 0.65296 0.66369 Alpha virt. eigenvalues -- 0.66369 0.68208 0.68208 0.69876 0.69876 Alpha virt. eigenvalues -- 0.70167 0.70167 0.72758 0.75795 0.75795 Alpha virt. eigenvalues -- 0.76312 0.76312 0.76454 0.76454 0.76945 Alpha virt. eigenvalues -- 0.76945 0.79465 0.79465 0.82155 0.84215 Alpha virt. eigenvalues -- 0.84215 0.85619 0.85619 0.88363 0.89508 Alpha virt. eigenvalues -- 0.89508 0.90594 0.90594 0.91237 0.91237 Alpha virt. eigenvalues -- 0.92637 1.00379 1.01393 1.01393 1.02302 Alpha virt. eigenvalues -- 1.02302 1.04628 1.04628 1.04893 1.04893 Alpha virt. eigenvalues -- 1.05471 1.05471 1.16572 1.16572 1.17017 Alpha virt. eigenvalues -- 1.17017 1.18767 1.18767 1.23348 1.23348 Alpha virt. eigenvalues -- 1.24315 1.24315 1.29126 1.29381 1.29381 Alpha virt. eigenvalues -- 1.33457 1.33457 1.36389 1.36389 1.37078 Alpha virt. eigenvalues -- 1.37078 1.38592 1.39179 1.39179 1.41082 Alpha virt. eigenvalues -- 1.41082 1.41213 1.41213 1.43320 1.43821 Alpha virt. eigenvalues -- 1.44772 1.44772 1.46315 1.46315 1.47324 Alpha virt. eigenvalues -- 1.47324 1.47635 1.47670 1.47670 1.48167 Alpha virt. eigenvalues -- 1.48167 1.50649 1.50649 1.51307 1.51307 Alpha virt. eigenvalues -- 1.52055 1.52055 1.52564 1.52564 1.53853 Alpha virt. eigenvalues -- 1.53853 1.58693 1.58693 1.59349 1.59349 Alpha virt. eigenvalues -- 1.60792 1.60792 1.64371 1.64371 1.65870 Alpha virt. eigenvalues -- 1.65870 1.67110 1.67110 1.69140 1.69676 Alpha virt. eigenvalues -- 1.69676 1.71392 1.71392 1.73660 1.73660 Alpha virt. eigenvalues -- 1.75367 1.75367 1.77491 1.77491 1.80060 Alpha virt. eigenvalues -- 1.80093 1.80093 1.81253 1.81253 1.82978 Alpha virt. eigenvalues -- 1.82978 1.83056 1.83056 1.84732 1.84732 Alpha virt. eigenvalues -- 1.91334 1.96209 1.96209 2.01070 2.01070 Alpha virt. eigenvalues -- 2.03840 2.03840 2.05532 2.05532 2.11738 Alpha virt. eigenvalues -- 2.11738 2.17244 2.17244 2.17299 2.17299 Alpha virt. eigenvalues -- 2.17515 2.25509 2.25509 2.30747 2.34412 Alpha virt. eigenvalues -- 2.36900 2.40153 2.42932 2.43445 2.43445 Alpha virt. eigenvalues -- 2.43999 2.44298 2.45097 2.45097 2.45722 Alpha virt. eigenvalues -- 2.45722 2.46230 2.46230 2.49624 2.49624 Alpha virt. eigenvalues -- 2.49744 2.49744 2.50013 2.50013 2.55767 Alpha virt. eigenvalues -- 2.55767 2.56666 2.56666 2.56775 2.56775 Alpha virt. eigenvalues -- 2.57247 2.57247 2.61159 2.61159 2.62282 Alpha virt. eigenvalues -- 2.62282 2.65521 2.65521 2.65842 2.65842 Alpha virt. eigenvalues -- 2.66793 2.66793 2.69720 2.69720 2.70226 Alpha virt. eigenvalues -- 2.70226 2.71591 2.71591 2.72518 2.75672 Alpha virt. eigenvalues -- 2.75672 2.76639 2.76639 2.76730 2.76730 Alpha virt. eigenvalues -- 2.79979 2.80214 2.81608 2.81608 2.81822 Alpha virt. eigenvalues -- 2.81822 2.83015 2.83015 2.83669 2.83669 Alpha virt. eigenvalues -- 2.84187 2.84187 2.84723 2.84723 2.87126 Alpha virt. eigenvalues -- 2.87234 2.87234 2.87644 2.87644 2.88068 Alpha virt. eigenvalues -- 2.88851 2.88851 2.92272 2.92272 2.92369 Alpha virt. eigenvalues -- 2.92369 2.92885 2.92885 2.94805 2.94805 Alpha virt. eigenvalues -- 2.96039 2.96039 2.96278 2.96278 2.96987 Alpha virt. eigenvalues -- 2.96987 2.99801 2.99801 3.02441 3.02441 Alpha virt. eigenvalues -- 3.03687 3.03826 3.03826 3.06413 3.06413 Alpha virt. eigenvalues -- 3.09465 3.09465 3.09625 3.09625 3.09680 Alpha virt. eigenvalues -- 3.09680 3.14106 3.14106 3.14500 3.14500 Alpha virt. eigenvalues -- 3.16344 3.16344 3.19437 3.19437 3.19837 Alpha virt. eigenvalues -- 3.19837 3.23245 3.23245 3.24510 3.24510 Alpha virt. eigenvalues -- 3.27092 3.27119 3.27119 3.28863 3.28863 Alpha virt. eigenvalues -- 3.29275 3.29592 3.29592 3.33454 3.33454 Alpha virt. eigenvalues -- 3.34460 3.34460 3.36645 3.36645 3.36654 Alpha virt. eigenvalues -- 3.36654 3.40665 3.42507 3.42507 3.44009 Alpha virt. eigenvalues -- 3.44009 3.44299 3.44299 3.44869 3.44869 Alpha virt. eigenvalues -- 3.50221 3.50221 3.50785 3.50785 3.52127 Alpha virt. eigenvalues -- 3.55091 3.55091 3.56069 3.56069 3.57046 Alpha virt. eigenvalues -- 3.57046 3.57724 3.57724 3.57867 3.57904 Alpha virt. eigenvalues -- 3.57904 3.62648 3.62648 3.75854 3.75854 Alpha virt. eigenvalues -- 3.80504 3.80504 3.82653 3.82653 3.84200 Alpha virt. eigenvalues -- 3.84200 3.94358 3.97075 3.97075 3.99008 Alpha virt. eigenvalues -- 4.03412 4.03412 4.12038 4.12038 4.15307 Alpha virt. eigenvalues -- 4.15307 4.18311 4.18311 4.20051 4.25014 Alpha virt. eigenvalues -- 4.25014 4.26558 4.28324 4.28324 4.29504 Alpha virt. eigenvalues -- 4.29504 4.41791 4.41791 4.53508 4.53508 Alpha virt. eigenvalues -- 4.58092 4.58092 4.65027 4.65027 4.67958 Alpha virt. eigenvalues -- 4.67958 4.73002 4.73002 4.83623 4.83623 Alpha virt. eigenvalues -- 4.86647 4.86647 4.86748 4.86748 4.87593 Alpha virt. eigenvalues -- 4.97230 5.00507 5.00507 5.02361 5.02361 Alpha virt. eigenvalues -- 5.05825 5.05825 5.11843 5.12245 5.12245 Alpha virt. eigenvalues -- 5.13757 5.13795 5.21683 5.21683 5.22136 Alpha virt. eigenvalues -- 5.22136 5.22202 5.22202 5.25762 5.25999 Alpha virt. eigenvalues -- 5.25999 5.27086 5.27086 5.29553 5.29553 Alpha virt. eigenvalues -- 5.34756 5.34756 5.54740 5.54740 5.73829 Alpha virt. eigenvalues -- 5.73829 5.89223 5.89223 5.94299 6.09475 Alpha virt. eigenvalues -- 6.09475 6.18538 6.18538 6.32219 6.32219 Alpha virt. eigenvalues -- 22.57001 22.82723 22.82723 23.23691 23.23691 Alpha virt. eigenvalues -- 23.73873 23.73873 23.74311 23.74311 23.77181 Alpha virt. eigenvalues -- 23.77181 24.01446 24.01446 24.04978 24.24275 Alpha virt. eigenvalues -- 24.24275 24.44690 24.44690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773302 0.866118 -0.050807 -0.016639 -0.000515 0.000023 2 C 0.866118 4.773302 0.474087 -0.050807 0.005353 -0.000515 3 C -0.050807 0.474087 4.773302 0.866118 -0.050807 -0.016639 4 C -0.016639 -0.050807 0.866118 4.773302 0.474087 -0.050807 5 C -0.000515 0.005353 -0.050807 0.474087 4.773302 0.866118 6 C 0.000023 -0.000515 -0.016639 -0.050807 0.866118 4.773302 7 C 0.000021 0.000315 -0.000515 0.005353 -0.050807 0.474087 8 C 0.000032 0.000021 0.000023 -0.000515 -0.016639 -0.050807 9 C -0.000005 0.000015 0.000021 0.000315 -0.000515 0.005353 10 C 0.000007 -0.000005 0.000032 0.000021 0.000023 -0.000515 11 C -0.000005 0.000007 -0.000005 0.000015 0.000021 0.000315 12 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000021 13 C 0.000021 0.000032 -0.000005 0.000007 -0.000005 0.000015 14 C 0.000315 0.000021 0.000015 -0.000005 0.000007 -0.000005 15 C -0.000515 0.000023 0.000021 0.000032 -0.000005 0.000007 16 C 0.005353 -0.000515 0.000315 0.000021 0.000015 -0.000005 17 C -0.050807 -0.016639 -0.000515 0.000023 0.000021 0.000032 18 C 0.474087 -0.050807 0.005353 -0.000515 0.000315 0.000021 7 8 9 10 11 12 1 C 0.000021 0.000032 -0.000005 0.000007 -0.000005 0.000015 2 C 0.000315 0.000021 0.000015 -0.000005 0.000007 -0.000005 3 C -0.000515 0.000023 0.000021 0.000032 -0.000005 0.000007 4 C 0.005353 -0.000515 0.000315 0.000021 0.000015 -0.000005 5 C -0.050807 -0.016639 -0.000515 0.000023 0.000021 0.000032 6 C 0.474087 -0.050807 0.005353 -0.000515 0.000315 0.000021 7 C 4.773302 0.866118 -0.050807 -0.016639 -0.000515 0.000023 8 C 0.866118 4.773302 0.474087 -0.050807 0.005353 -0.000515 9 C -0.050807 0.474087 4.773302 0.866118 -0.050807 -0.016639 10 C -0.016639 -0.050807 0.866118 4.773302 0.474087 -0.050807 11 C -0.000515 0.005353 -0.050807 0.474087 4.773302 0.866118 12 C 0.000023 -0.000515 -0.016639 -0.050807 0.866118 4.773302 13 C 0.000021 0.000315 -0.000515 0.005353 -0.050807 0.474087 14 C 0.000032 0.000021 0.000023 -0.000515 -0.016639 -0.050807 15 C -0.000005 0.000015 0.000021 0.000315 -0.000515 0.005353 16 C 0.000007 -0.000005 0.000032 0.000021 0.000023 -0.000515 17 C -0.000005 0.000007 -0.000005 0.000015 0.000021 0.000315 18 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000021 13 14 15 16 17 18 1 C 0.000021 0.000315 -0.000515 0.005353 -0.050807 0.474087 2 C 0.000032 0.000021 0.000023 -0.000515 -0.016639 -0.050807 3 C -0.000005 0.000015 0.000021 0.000315 -0.000515 0.005353 4 C 0.000007 -0.000005 0.000032 0.000021 0.000023 -0.000515 5 C -0.000005 0.000007 -0.000005 0.000015 0.000021 0.000315 6 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000021 7 C 0.000021 0.000032 -0.000005 0.000007 -0.000005 0.000015 8 C 0.000315 0.000021 0.000015 -0.000005 0.000007 -0.000005 9 C -0.000515 0.000023 0.000021 0.000032 -0.000005 0.000007 10 C 0.005353 -0.000515 0.000315 0.000021 0.000015 -0.000005 11 C -0.050807 -0.016639 -0.000515 0.000023 0.000021 0.000032 12 C 0.474087 -0.050807 0.005353 -0.000515 0.000315 0.000021 13 C 4.773302 0.866118 -0.050807 -0.016639 -0.000515 0.000023 14 C 0.866118 4.773302 0.474087 -0.050807 0.005353 -0.000515 15 C -0.050807 0.474087 4.773302 0.866118 -0.050807 -0.016639 16 C -0.016639 -0.050807 0.866118 4.773302 0.474087 -0.050807 17 C -0.000515 0.005353 -0.050807 0.474087 4.773302 0.866118 18 C 0.000023 -0.000515 -0.016639 -0.050807 0.866118 4.773302 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): = 5477.4437 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= -97.2777 YY= -97.2777 ZZ= -98.7445 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4889 YY= 0.4889 ZZ= -0.9778 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= -4142.3411 YYYY= -4142.3411 ZZZZ= -110.8365 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1380.7804 XXZZ= -715.9413 YYZZ= -715.9413 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 8.028463776527D+02 E-N=-3.194463575807D+03 KE= 6.821285598846D+02 Symmetry A1 KE= 3.352534156201D+02 Symmetry A2 KE= 9.356808227101D+00 Symmetry B1 KE= 3.260486626027D+02 Symmetry B2 KE= 1.146967343467D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Sep 21 17:17:27 2019, MaxMem= 1342177280 cpu: 40.1 elap: 1.3 (Enter /sob/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 21 17:17:28 2019, MaxMem= 1342177280 cpu: 35.0 elap: 1.0 (Enter /sob/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 21 17:17:29 2019, MaxMem= 1342177280 cpu: 3.2 elap: 0.1 (Enter /sob/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Sat Sep 21 17:17:37 2019, MaxMem= 1342177280 cpu: 302.4 elap: 8.5 (Enter /sob/g16/l716.exe) Dipole = 3.37507799D-14 5.15143483D-14-1.47911420D-30 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159555 0.000107893 -0.000000000 2 6 0.001159555 0.000107893 0.000000000 3 6 -0.000957623 -0.000662697 0.000000000 4 6 0.000818919 0.000827998 -0.000000000 5 6 -0.000307608 -0.001123203 -0.000000000 6 6 0.000095101 0.001160674 0.000000000 7 6 0.000486340 -0.001058150 0.000000000 8 6 -0.000673215 0.000950258 -0.000000000 9 6 0.001052724 -0.000497977 -0.000000000 10 6 -0.001126527 0.000295205 0.000000000 11 6 0.001126527 0.000295205 0.000000000 12 6 -0.001052724 -0.000497977 -0.000000000 13 6 0.000673215 0.000950258 -0.000000000 14 6 -0.000486340 -0.001058150 0.000000000 15 6 -0.000095101 0.001160674 -0.000000000 16 6 0.000307608 -0.001123203 -0.000000000 17 6 -0.000818919 0.000827998 0.000000000 18 6 0.000957623 -0.000662697 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160674 RMS 0.000672361 Leave Link 716 at Sat Sep 21 17:17:37 2019, MaxMem= 1342177280 cpu: 4.6 elap: 0.2 (Enter /sob/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863123 RMS 0.000375165 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37517D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02833 0.02833 0.02833 0.02833 0.02833 Eigenvalues --- 0.02833 0.03641 0.03644 0.03644 0.04454 Eigenvalues --- 0.04454 0.04454 0.04454 0.04454 0.04454 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 --- 0.56062 0.56062 0.56383 0.56383 0.56383 Eigenvalues --- 0.56383 0.56383 0.56383 0.56383 0.94155 Eigenvalues --- 0.94155 0.94852 0.94852 0.94852 0.94852 Eigenvalues --- 0.94852 0.94852 0.94852 RFO step: Lambda=-8.65718201D-06 EMin= 2.83347048D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.26D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.01D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R2 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R3 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R4 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R5 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R6 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R7 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R8 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R9 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R10 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R11 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R12 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R13 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R14 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R15 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R16 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 R17 2.53923 0.00032 0.00000 0.00056 0.00056 2.53979 R18 2.30774 -0.00086 0.00000 -0.00091 -0.00091 2.30683 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 0.000863 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.328591D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 21 17:17:37 2019, MaxMem= 1342177280 cpu: 5.3 elap: 0.2 (Enter /sob/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.220722 0.000000 3 C 2.525847 1.343998 0.000000 4 C 3.638206 2.525847 1.220722 0.000000 5 C 4.747040 3.746613 2.525847 1.343998 0.000000 6 C 5.616868 4.747040 3.638206 2.525847 1.220722 7 C 6.395670 5.697330 4.747040 3.746613 2.525847 8 C 6.918053 6.395670 5.616868 4.747040 3.638206 9 C 7.272888 6.960866 6.395670 5.697330 4.747040 10 C 7.384818 7.272888 6.918053 6.395670 5.616868 11 C 7.272888 7.384818 7.272888 6.960866 6.395670 12 C 6.960866 7.272888 7.384818 7.272888 6.918053 13 C 6.395670 6.918053 7.272888 7.384818 7.272888 14 C 5.697330 6.395670 6.960866 7.272888 7.384818 15 C 4.747040 5.616868 6.395670 6.918053 7.272888 16 C 3.746613 4.747040 5.697330 6.395670 6.960866 17 C 2.525847 3.638206 4.747040 5.616868 6.395670 18 C 1.343998 2.525847 3.746613 4.747040 5.697330 6 7 8 9 10 6 C 0.000000 7 C 1.343998 0.000000 8 C 2.525847 1.220722 0.000000 9 C 3.746613 2.525847 1.343998 0.000000 10 C 4.747040 3.638206 2.525847 1.220722 0.000000 11 C 5.697330 4.747040 3.746613 2.525847 1.343998 12 C 6.395670 5.616868 4.747040 3.638206 2.525847 13 C 6.960866 6.395670 5.697330 4.747040 3.746613 14 C 7.272888 6.918053 6.395670 5.616868 4.747040 15 C 7.384818 7.272888 6.960866 6.395670 5.697330 16 C 7.272888 7.384818 7.272888 6.918053 6.395670 17 C 6.918053 7.272888 7.384818 7.272888 6.960866 18 C 6.395670 6.960866 7.272888 7.384818 7.272888 11 12 13 14 15 11 C 0.000000 12 C 1.220722 0.000000 13 C 2.525847 1.343998 0.000000 14 C 3.638206 2.525847 1.220722 0.000000 15 C 4.747040 3.746613 2.525847 1.343998 0.000000 16 C 5.616868 4.747040 3.638206 2.525847 1.220722 17 C 6.395670 5.697330 4.747040 3.746613 2.525847 18 C 6.918053 6.395670 5.616868 4.747040 3.638206 16 17 18 16 C 0.000000 17 C 1.343998 0.000000 18 C 2.525847 1.220722 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D9H[SGH(C18)] Deg. of freedom 2 Full point group D9H NOp 36 RotChk: IX=0 Diff= 9.13D-17 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431963 0.3431963 0.1715981 Leave Link 202 at Sat Sep 21 17:17:38 2019, MaxMem= 1342177280 cpu: 6.0 elap: 0.2 (Enter /sob/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 225 symmetry adapted cartesian basis functions of A1 symmetry. There are 99 symmetry adapted cartesian basis functions of A2 symmetry. There are 225 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 189 symmetry adapted basis functions of A1 symmetry. There are 90 symmetry adapted basis functions of A2 symmetry. There are 189 symmetry adapted basis functions of B1 symmetry. There are 90 symmetry adapted basis functions of B2 symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 802.9192483318 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0067608225 Hartrees. Nuclear repulsion after empirical dispersion term = 802.9124875093 Hartrees. Leave Link 301 at Sat Sep 21 17:17:38 2019, MaxMem= 1342177280 cpu: 4.7 elap: 0.2 (Enter /sob/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.56D-06 NBF= 189 90 189 90 NBsUse= 557 1.00D-06 EigRej= 5.46D-08 NBFU= 189 90 188 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Sat Sep 21 17:17:40 2019, MaxMem= 1342177280 cpu: 79.2 elap: 2.2 (Enter /sob/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 21 17:17:40 2019, MaxMem= 1342177280 cpu: 7.5 elap: 0.2 (Enter /sob/g16/l401.exe) Initial guess from the checkpoint file: "wB97XD_def2TZVP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Leave Link 401 at Sat Sep 21 17:17:42 2019, MaxMem= 1342177280 cpu: 41.3 elap: 1.2 (Enter /sob/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341298282 LenY= 1340877730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -685.253435486216 DIIS: error= 4.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -685.253435486216 IErMin= 1 ErrMin= 4.65D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 5.33D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.93D-04 OVMax= 5.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 E= -685.253438393524 Delta-E= -0.000002907308 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -685.253438393524 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01 0.976D+00 Coeff: 0.239D-01 0.976D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=1.53D-04 DE=-2.91D-06 OVMax= 2.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.11D+00 E= -685.253438734070 Delta-E= -0.000000340546 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -685.253438734070 IErMin= 3 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-02 0.562D-01 0.953D+00 Coeff: -0.907D-02 0.562D-01 0.953D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=1.37D-05 DE=-3.41D-07 OVMax= 1.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.14D+00 1.03D+00 E= -685.253438824346 Delta-E= -0.000000090277 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -685.253438824346 IErMin= 4 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.165D+00-0.199D+00 0.136D+01 Coeff: 0.292D-02-0.165D+00-0.199D+00 0.136D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=2.86D-05 DE=-9.03D-08 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.16D+00 1.20D+00 1.60D+00 E= -685.253438860399 Delta-E= -0.000000036052 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -685.253438860399 IErMin= 5 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.387D-01-0.143D+00 0.144D+00 0.104D+01 Coeff: 0.173D-02-0.387D-01-0.143D+00 0.144D+00 0.104D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.03D-05 DE=-3.61D-08 OVMax= 4.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.17D+00 1.26D+00 1.84D+00 1.30D+00 E= -685.253438863253 Delta-E= -0.000000002854 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -685.253438863253 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.955D-02 0.342D-03-0.927D-01 0.136D+00 0.946D+00 Coeff: -0.120D-04 0.955D-02 0.342D-03-0.927D-01 0.136D+00 0.946D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=1.01D-06 DE=-2.85D-09 OVMax= 5.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.17D+00 1.26D+00 1.87D+00 1.44D+00 CP: 1.26D+00 E= -685.253438863290 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -685.253438863290 IErMin= 7 ErrMin= 3.21D-08 ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-04 0.234D-02 0.522D-02-0.104D-01-0.300D-01 0.510D-01 Coeff-Com: 0.982D+00 Coeff: -0.750D-04 0.234D-02 0.522D-02-0.104D-01-0.300D-01 0.510D-01 Coeff: 0.982D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.68D-07 DE=-3.75D-11 OVMax= 3.43D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 4.16D-09 CP: 1.00D+00 1.17D+00 1.26D+00 1.87D+00 1.47D+00 CP: 1.35D+00 1.35D+00 E= -685.253438863285 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -685.253438863290 IErMin= 8 ErrMin= 6.81D-09 ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-15 BMatP= 2.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-05-0.322D-03-0.265D-03 0.266D-02-0.387D-02-0.249D-01 Coeff-Com: 0.160D-01 0.101D+01 Coeff: 0.300D-05-0.322D-03-0.265D-03 0.266D-02-0.387D-02-0.249D-01 Coeff: 0.160D-01 0.101D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=6.36D-08 DE= 5.23D-12 OVMax= 1.41D-07 SCF Done: E(RwB97XD) = -685.253438863 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0046 KE= 6.821406638738D+02 PE=-3.194609947525D+03 EE= 1.024303357278D+03 Leave Link 502 at Sat Sep 21 17:20:04 2019, MaxMem= 1342177280 cpu: 5129.6 elap: 142.7 (Enter /sob/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 21 17:20:05 2019, MaxMem= 1342177280 cpu: 34.5 elap: 1.0 (Enter /sob/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 21 17:20:05 2019, MaxMem= 1342177280 cpu: 3.1 elap: 0.1 (Enter /sob/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Sat Sep 21 17:20:14 2019, MaxMem= 1342177280 cpu: 294.2 elap: 8.2 (Enter /sob/g16/l716.exe) Dipole =-1.77635684D-15 3.37507799D-14-5.91645679D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463551 0.000094768 -0.000000000 2 6 0.000463551 0.000094768 0.000000000 3 6 -0.000416017 -0.000225368 0.000000000 4 6 0.000294185 0.000370562 -0.000000000 5 6 -0.000173824 -0.000440052 -0.000000000 6 6 -0.000012834 0.000472965 0.000000000 7 6 0.000149704 -0.000448831 0.000000000 8 6 -0.000313847 0.000354063 -0.000000000 9 6 0.000403183 -0.000247597 -0.000000000 10 6 -0.000468008 0.000069491 0.000000000 11 6 0.000468008 0.000069491 0.000000000 12 6 -0.000403183 -0.000247597 -0.000000000 13 6 0.000313847 0.000354063 -0.000000000 14 6 -0.000149704 -0.000448831 0.000000000 15 6 0.000012834 0.000472965 -0.000000000 16 6 0.000173824 -0.000440052 -0.000000000 17 6 -0.000294185 0.000370562 0.000000000 18 6 0.000416017 -0.000225368 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472965 RMS 0.000273167 Leave Link 716 at Sat Sep 21 17:20:14 2019, MaxMem= 1342177280 cpu: 3.6 elap: 0.1 (Enter /sob/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277084 RMS 0.000140272 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14027D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.87D-06 DEPred=-4.33D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-03 DXNew= 5.0454D-01 9.6138D-03 Trust test= 1.36D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02833 0.02833 0.02833 0.02833 0.02833 Eigenvalues --- 0.02833 0.03641 0.03644 0.03644 0.04454 Eigenvalues --- 0.04454 0.04454 0.04454 0.04454 0.04454 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 --- 0.35059 0.56062 0.56062 0.56383 0.56383 Eigenvalues --- 0.56383 0.56383 0.56383 0.56383 0.94155 Eigenvalues --- 0.94155 0.94852 0.94852 0.94852 0.94852 Eigenvalues --- 0.94852 0.94852 0.98640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.95404752D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -5.87D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3931874664D-03 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 2.57D-06 Info= 0 Equed=N FErr= 3.89D-15 BErr= 3.11D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.78493 -0.78493 Iteration 1 RMS(Cart)= 0.00036728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.36D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R2 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R3 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R4 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R5 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R6 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R7 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R8 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R9 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R10 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R11 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R12 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R13 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R14 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R15 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R16 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 R17 2.53979 0.00028 0.00044 0.00040 0.00084 2.54063 R18 2.30683 -0.00020 -0.00071 0.00025 -0.00047 2.30637 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 0.000277 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.477035D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2207 -DE/DX = -0.0002 ! ! R2 R(1,18) 1.344 -DE/DX = 0.0003 ! ! R3 R(2,3) 1.344 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.2207 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.344 -DE/DX = 0.0003 ! ! R6 R(5,6) 1.2207 -DE/DX = -0.0002 ! ! R7 R(6,7) 1.344 -DE/DX = 0.0003 ! ! R8 R(7,8) 1.2207 -DE/DX = -0.0002 ! ! R9 R(8,9) 1.344 -DE/DX = 0.0003 ! ! R10 R(9,10) 1.2207 -DE/DX = -0.0002 ! ! R11 R(10,11) 1.344 -DE/DX = 0.0003 ! ! R12 R(11,12) 1.2207 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.344 -DE/DX = 0.0003 ! ! R14 R(13,14) 1.2207 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.344 -DE/DX = 0.0003 ! ! R16 R(15,16) 1.2207 -DE/DX = -0.0002 ! ! R17 R(16,17) 1.344 -DE/DX = 0.0003 ! ! R18 R(17,18) 1.2207 -DE/DX = -0.0002 ! ! A1 A(2,1,18) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,3) 160.0 -DE/DX = 0.0 ! ! A3 A(2,3,4) 160.0 -DE/DX = 0.0 ! ! A4 A(3,4,5) 160.0 -DE/DX = 0.0 ! ! A5 A(4,5,6) 160.0 -DE/DX = 0.0 ! ! A6 A(5,6,7) 160.0 -DE/DX = 0.0 ! ! A7 A(6,7,8) 160.0 -DE/DX = 0.0 ! ! A8 A(7,8,9) 160.0 -DE/DX = 0.0 ! ! A9 A(8,9,10) 160.0 -DE/DX = 0.0 ! ! A10 A(9,10,11) 160.0 -DE/DX = 0.0 ! ! A11 A(10,11,12) 160.0 -DE/DX = 0.0 ! ! A12 A(11,12,13) 160.0 -DE/DX = 0.0 ! ! A13 A(12,13,14) 160.0 -DE/DX = 0.0 ! ! A14 A(13,14,15) 160.0 -DE/DX = 0.0 ! ! A15 A(14,15,16) 160.0 -DE/DX = 0.0 ! ! A16 A(15,16,17) 160.0 -DE/DX = 0.0 ! ! A17 A(16,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(1,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,18,17) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D9 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D10 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D11 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D12 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D13 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D14 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D15 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D16 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D17 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D18 D(16,17,18,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 4 0.000 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 21 17:20:14 2019, MaxMem= 1342177280 cpu: 17.4 elap: 0.5 (Enter /sob/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 -0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 -0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 -0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 -0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 -0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 -0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 -0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 -0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 -0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.220722 0.000000 3 C 2.525847 1.343998 0.000000 4 C 3.638206 2.525847 1.220722 0.000000 5 C 4.747040 3.746613 2.525847 1.343998 0.000000 6 C 5.616868 4.747040 3.638206 2.525847 1.220722 7 C 6.395670 5.697330 4.747040 3.746613 2.525847 8 C 6.918053 6.395670 5.616868 4.747040 3.638206 9 C 7.272888 6.960866 6.395670 5.697330 4.747040 10 C 7.384818 7.272888 6.918053 6.395670 5.616868 11 C 7.272888 7.384818 7.272888 6.960866 6.395670 12 C 6.960866 7.272888 7.384818 7.272888 6.918053 13 C 6.395670 6.918053 7.272888 7.384818 7.272888 14 C 5.697330 6.395670 6.960866 7.272888 7.384818 15 C 4.747040 5.616868 6.395670 6.918053 7.272888 16 C 3.746613 4.747040 5.697330 6.395670 6.960866 17 C 2.525847 3.638206 4.747040 5.616868 6.395670 18 C 1.343998 2.525847 3.746613 4.747040 5.697330 6 7 8 9 10 6 C 0.000000 7 C 1.343998 0.000000 8 C 2.525847 1.220722 0.000000 9 C 3.746613 2.525847 1.343998 0.000000 10 C 4.747040 3.638206 2.525847 1.220722 0.000000 11 C 5.697330 4.747040 3.746613 2.525847 1.343998 12 C 6.395670 5.616868 4.747040 3.638206 2.525847 13 C 6.960866 6.395670 5.697330 4.747040 3.746613 14 C 7.272888 6.918053 6.395670 5.616868 4.747040 15 C 7.384818 7.272888 6.960866 6.395670 5.697330 16 C 7.272888 7.384818 7.272888 6.918053 6.395670 17 C 6.918053 7.272888 7.384818 7.272888 6.960866 18 C 6.395670 6.960866 7.272888 7.384818 7.272888 11 12 13 14 15 11 C 0.000000 12 C 1.220722 0.000000 13 C 2.525847 1.343998 0.000000 14 C 3.638206 2.525847 1.220722 0.000000 15 C 4.747040 3.746613 2.525847 1.343998 0.000000 16 C 5.616868 4.747040 3.638206 2.525847 1.220722 17 C 6.395670 5.697330 4.747040 3.746613 2.525847 18 C 6.918053 6.395670 5.616868 4.747040 3.638206 16 17 18 16 C 0.000000 17 C 1.343998 0.000000 18 C 2.525847 1.220722 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D9H[SGH(C18)] Deg. of freedom 2 Full point group D9H NOp 36 RotChk: IX=0 Diff= 1.37D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431963 0.3431963 0.1715981 Leave Link 202 at Sat Sep 21 17:20:15 2019, MaxMem= 1342177280 cpu: 8.6 elap: 0.3 (Enter /sob/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.35311 -10.35306 -10.35306 -10.35287 -10.35287 Alpha occ. eigenvalues -- -10.35261 -10.35261 -10.35238 -10.35238 -10.35088 Alpha occ. eigenvalues -- -10.35088 -10.35063 -10.35063 -10.35035 -10.35035 Alpha occ. eigenvalues -- -10.35015 -10.35015 -10.35009 -0.97082 -0.96327 Alpha occ. eigenvalues -- -0.96327 -0.94124 -0.94124 -0.90667 -0.90667 Alpha occ. eigenvalues -- -0.86400 -0.86400 -0.80315 -0.80315 -0.75319 Alpha occ. eigenvalues -- -0.75319 -0.70606 -0.70606 -0.67154 -0.67154 Alpha occ. eigenvalues -- -0.65862 -0.52049 -0.51972 -0.50764 -0.50764 Alpha occ. eigenvalues -- -0.50747 -0.50747 -0.47004 -0.47004 -0.46881 Alpha occ. eigenvalues -- -0.46881 -0.40511 -0.40511 -0.40214 -0.40214 Alpha occ. eigenvalues -- -0.31424 -0.31424 -0.31048 -0.31048 Alpha virt. eigenvalues -- -0.06249 -0.06249 -0.06157 -0.06157 0.04332 Alpha virt. eigenvalues -- 0.04332 0.06000 0.06000 0.10781 0.10781 Alpha virt. eigenvalues -- 0.11464 0.11464 0.12908 0.13163 0.13163 Alpha virt. eigenvalues -- 0.13789 0.13914 0.13914 0.17489 0.17489 Alpha virt. eigenvalues -- 0.18489 0.18489 0.22554 0.22554 0.24010 Alpha virt. eigenvalues -- 0.24376 0.25712 0.25712 0.26503 0.26503 Alpha virt. eigenvalues -- 0.29493 0.29493 0.29573 0.29573 0.29996 Alpha virt. eigenvalues -- 0.29996 0.33057 0.33057 0.34198 0.34198 Alpha virt. eigenvalues -- 0.35516 0.36253 0.36253 0.39184 0.39184 Alpha virt. eigenvalues -- 0.39493 0.39493 0.40051 0.40051 0.43122 Alpha virt. eigenvalues -- 0.43122 0.43467 0.43467 0.43834 0.43834 Alpha virt. eigenvalues -- 0.45279 0.45279 0.45484 0.45484 0.47507 Alpha virt. eigenvalues -- 0.47507 0.48029 0.48029 0.50493 0.50493 Alpha virt. eigenvalues -- 0.51240 0.51759 0.51759 0.52497 0.52497 Alpha virt. eigenvalues -- 0.52853 0.52853 0.53257 0.54256 0.54287 Alpha virt. eigenvalues -- 0.55488 0.55488 0.55547 0.55547 0.57059 Alpha virt. eigenvalues -- 0.57059 0.57137 0.58320 0.58320 0.59415 Alpha virt. eigenvalues -- 0.59415 0.60471 0.60471 0.62206 0.62206 Alpha virt. eigenvalues -- 0.62515 0.62515 0.65302 0.65302 0.66373 Alpha virt. eigenvalues -- 0.66373 0.68206 0.68206 0.69881 0.69881 Alpha virt. eigenvalues -- 0.70172 0.70172 0.72763 0.75796 0.75796 Alpha virt. eigenvalues -- 0.76309 0.76309 0.76459 0.76459 0.76946 Alpha virt. eigenvalues -- 0.76946 0.79489 0.79489 0.82165 0.84211 Alpha virt. eigenvalues -- 0.84211 0.85636 0.85636 0.88361 0.89516 Alpha virt. eigenvalues -- 0.89516 0.90624 0.90624 0.91248 0.91248 Alpha virt. eigenvalues -- 0.92630 1.00387 1.01406 1.01406 1.02321 Alpha virt. eigenvalues -- 1.02321 1.04637 1.04637 1.04894 1.04894 Alpha virt. eigenvalues -- 1.05484 1.05484 1.16581 1.16581 1.17048 Alpha virt. eigenvalues -- 1.17048 1.18790 1.18790 1.23358 1.23358 Alpha virt. eigenvalues -- 1.24331 1.24331 1.29165 1.29382 1.29382 Alpha virt. eigenvalues -- 1.33476 1.33476 1.36407 1.36407 1.37050 Alpha virt. eigenvalues -- 1.37050 1.38542 1.39190 1.39190 1.41085 Alpha virt. eigenvalues -- 1.41085 1.41228 1.41228 1.43324 1.43823 Alpha virt. eigenvalues -- 1.44774 1.44774 1.46323 1.46323 1.47324 Alpha virt. eigenvalues -- 1.47324 1.47647 1.47673 1.47673 1.48157 Alpha virt. eigenvalues -- 1.48157 1.50630 1.50630 1.51312 1.51312 Alpha virt. eigenvalues -- 1.52070 1.52070 1.52537 1.52537 1.53807 Alpha virt. eigenvalues -- 1.53807 1.58622 1.58622 1.59350 1.59350 Alpha virt. eigenvalues -- 1.60793 1.60793 1.64400 1.64400 1.65867 Alpha virt. eigenvalues -- 1.65867 1.67059 1.67059 1.68966 1.69672 Alpha virt. eigenvalues -- 1.69672 1.71427 1.71427 1.73704 1.73704 Alpha virt. eigenvalues -- 1.75363 1.75363 1.77491 1.77491 1.80060 Alpha virt. eigenvalues -- 1.80093 1.80093 1.81262 1.81262 1.82992 Alpha virt. eigenvalues -- 1.82992 1.83095 1.83095 1.84730 1.84730 Alpha virt. eigenvalues -- 1.91334 1.96242 1.96242 2.01087 2.01087 Alpha virt. eigenvalues -- 2.03811 2.03811 2.05455 2.05455 2.11732 Alpha virt. eigenvalues -- 2.11732 2.17113 2.17113 2.17325 2.17325 Alpha virt. eigenvalues -- 2.17470 2.25529 2.25529 2.30748 2.34425 Alpha virt. eigenvalues -- 2.36911 2.40197 2.42963 2.43452 2.43452 Alpha virt. eigenvalues -- 2.44001 2.44306 2.45086 2.45086 2.45731 Alpha virt. eigenvalues -- 2.45731 2.46133 2.46133 2.49623 2.49623 Alpha virt. eigenvalues -- 2.49744 2.49744 2.50029 2.50029 2.55789 Alpha virt. eigenvalues -- 2.55789 2.56664 2.56664 2.56774 2.56774 Alpha virt. eigenvalues -- 2.57261 2.57261 2.61200 2.61200 2.62247 Alpha virt. eigenvalues -- 2.62247 2.65513 2.65513 2.65838 2.65838 Alpha virt. eigenvalues -- 2.66733 2.66733 2.69732 2.69732 2.70252 Alpha virt. eigenvalues -- 2.70252 2.71544 2.71544 2.72510 2.75689 Alpha virt. eigenvalues -- 2.75689 2.76656 2.76656 2.76739 2.76739 Alpha virt. eigenvalues -- 2.79975 2.80240 2.81604 2.81604 2.81822 Alpha virt. eigenvalues -- 2.81822 2.83008 2.83008 2.83662 2.83662 Alpha virt. eigenvalues -- 2.84183 2.84183 2.84723 2.84723 2.87130 Alpha virt. eigenvalues -- 2.87194 2.87194 2.87656 2.87656 2.88065 Alpha virt. eigenvalues -- 2.88848 2.88848 2.92288 2.92288 2.92376 Alpha virt. eigenvalues -- 2.92376 2.92895 2.92895 2.94784 2.94784 Alpha virt. eigenvalues -- 2.96046 2.96046 2.96276 2.96276 2.97009 Alpha virt. eigenvalues -- 2.97009 2.99785 2.99785 3.02456 3.02456 Alpha virt. eigenvalues -- 3.03695 3.03813 3.03813 3.06421 3.06421 Alpha virt. eigenvalues -- 3.09475 3.09475 3.09649 3.09649 3.09698 Alpha virt. eigenvalues -- 3.09698 3.14127 3.14127 3.14516 3.14516 Alpha virt. eigenvalues -- 3.16346 3.16346 3.19458 3.19458 3.19849 Alpha virt. eigenvalues -- 3.19849 3.23206 3.23206 3.24529 3.24529 Alpha virt. eigenvalues -- 3.27111 3.27139 3.27139 3.28875 3.28875 Alpha virt. eigenvalues -- 3.29294 3.29602 3.29602 3.33468 3.33468 Alpha virt. eigenvalues -- 3.34492 3.34492 3.36662 3.36662 3.36686 Alpha virt. eigenvalues -- 3.36686 3.40710 3.42537 3.42537 3.43994 Alpha virt. eigenvalues -- 3.43994 3.44310 3.44310 3.44854 3.44854 Alpha virt. eigenvalues -- 3.50288 3.50288 3.50795 3.50795 3.52141 Alpha virt. eigenvalues -- 3.55113 3.55113 3.56102 3.56102 3.57085 Alpha virt. eigenvalues -- 3.57085 3.57744 3.57744 3.57872 3.57955 Alpha virt. eigenvalues -- 3.57955 3.62706 3.62706 3.75945 3.75945 Alpha virt. eigenvalues -- 3.80526 3.80526 3.82693 3.82693 3.84195 Alpha virt. eigenvalues -- 3.84195 3.94413 3.97103 3.97103 3.99050 Alpha virt. eigenvalues -- 4.03496 4.03496 4.12076 4.12076 4.15333 Alpha virt. eigenvalues -- 4.15333 4.18311 4.18311 4.20063 4.25049 Alpha virt. eigenvalues -- 4.25049 4.26539 4.28359 4.28359 4.29522 Alpha virt. eigenvalues -- 4.29522 4.41876 4.41876 4.53550 4.53550 Alpha virt. eigenvalues -- 4.58121 4.58121 4.65063 4.65063 4.68011 Alpha virt. eigenvalues -- 4.68011 4.73063 4.73063 4.83621 4.83621 Alpha virt. eigenvalues -- 4.86699 4.86699 4.86767 4.86767 4.87546 Alpha virt. eigenvalues -- 4.97241 5.00559 5.00559 5.02390 5.02390 Alpha virt. eigenvalues -- 5.05844 5.05844 5.11928 5.12316 5.12316 Alpha virt. eigenvalues -- 5.13794 5.13878 5.21673 5.21673 5.22170 Alpha virt. eigenvalues -- 5.22170 5.22250 5.22250 5.25799 5.26040 Alpha virt. eigenvalues -- 5.26040 5.27165 5.27165 5.29598 5.29598 Alpha virt. eigenvalues -- 5.34771 5.34771 5.54848 5.54848 5.73876 Alpha virt. eigenvalues -- 5.73876 5.89324 5.89324 5.94374 6.09518 Alpha virt. eigenvalues -- 6.09518 6.18645 6.18645 6.32345 6.32345 Alpha virt. eigenvalues -- 22.57046 22.82724 22.82724 23.23678 23.23678 Alpha virt. eigenvalues -- 23.74058 23.74058 23.74566 23.74566 23.77180 Alpha virt. eigenvalues -- 23.77180 24.01585 24.01585 24.05493 24.24282 Alpha virt. eigenvalues -- 24.24282 24.44765 24.44765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 2 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 3 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 4 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 5 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 6 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 7 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 8 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 9 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 10 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 11 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 12 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 13 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 14 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 15 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 16 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 17 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 18 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 7 8 9 10 11 12 1 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 2 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 3 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 4 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 5 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 6 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 7 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 8 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 9 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 10 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 11 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 12 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 13 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 14 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 15 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 16 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 17 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 18 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 13 14 15 16 17 18 1 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 2 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 3 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 4 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 5 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 6 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 7 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 8 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 9 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 10 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 11 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 12 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 13 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 14 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 15 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 16 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 17 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 18 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 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): = 5476.6727 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= -97.2723 YY= -97.2723 ZZ= -98.7348 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4875 YY= 0.4875 ZZ= -0.9750 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= -4141.4409 YYYY= -4141.4409 ZZZZ= -110.8132 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1380.4803 XXZZ= -715.7705 YYZZ= -715.7705 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.029124875093D+02 E-N=-3.194609948226D+03 KE= 6.821406638738D+02 Symmetry A1 KE= 3.352586631249D+02 Symmetry A2 KE= 9.358023273333D+00 Symmetry B1 KE= 3.260529833859D+02 Symmetry B2 KE= 1.147099408966D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Sep 21 17:20:16 2019, MaxMem= 1342177280 cpu: 43.7 elap: 1.3 (Enter /sob/g16/l9999.exe) 1\1\GINC-LOCALHOST\FOpt\RwB97XD\def2TZVP\C18\ROOT\21-Sep-2019\0\\#p op t freq wb97xd/def2TZVP\\wb97xd/def-TZVP opted\\0,1\C,0.6103612345,3.64 17473165,0.\C,-0.6103612345,3.6417473165,0.\C,-1.8733062921,3.18207290 81,0.\C,-2.8084339561,2.3974076301,0.\C,-3.4804329852,1.2334711691,0.\ C,-3.6924092173,0.0312942173,0.\C,-3.4590264038,-1.2922854903,0.\C,-2. 8486651692,-2.3494621595,0.\C,-1.8191029253,-3.2133674587,0.\C,-0.6719 990291,-3.6308791325,0.\C,0.6719990291,-3.6308791325,0.\C,1.8191029253 ,-3.2133674587,0.\C,2.8486651692,-2.3494621595,0.\C,3.4590264038,-1.29 22854903,0.\C,3.6924092173,0.0312942173,0.\C,3.4804329852,1.2334711691 ,0.\C,2.8084339561,2.3974076301,0.\C,1.8733062921,3.1820729081,0.\\Ver sion=ES64L-G16RevA.03\HF=-685.2534389\RMSD=2.543e-09\RMSF=2.732e-04\Di pole=0.,0.,0.\Quadrupole=0.3624299,0.3624299,-0.7248597,0.,0.,0.\PG=D0 9H [SGH(C18)]\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Leave Link 9999 at Sat Sep 21 17:20:16 2019, MaxMem= 1342177280 cpu: 4.7 elap: 0.2 Job cpu time: 0 days 3 hours 57 minutes 35.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 37.7 seconds. File lengths (MBytes): RWF= 178 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 21 17:20:16 2019. (Enter /sob/g16/l1.exe) Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Sep 21 17:20:16 2019, MaxMem= 1342177280 cpu: 3.0 elap: 0.1 (Enter /sob/g16/l101.exe) Structure from the checkpoint file: "wB97XD_def2TZVP.chk" --------------------- wb97xd/def-TZVP opted --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.6103612345,3.6417473165,0. C,0,-0.6103612345,3.6417473165,0. C,0,-1.8733062921,3.1820729081,0. C,0,-2.8084339561,2.3974076301,0. C,0,-3.4804329852,1.2334711691,0. C,0,-3.6924092173,0.0312942173,0. C,0,-3.4590264038,-1.2922854903,0. C,0,-2.8486651692,-2.3494621595,0. C,0,-1.8191029253,-3.2133674587,0. C,0,-0.6719990291,-3.6308791325,0. C,0,0.6719990291,-3.6308791325,0. C,0,1.8191029253,-3.2133674587,0. C,0,2.8486651692,-2.3494621595,0. C,0,3.4590264038,-1.2922854903,0. C,0,3.6924092173,0.0312942173,0. C,0,3.4804329852,1.2334711691,0. C,0,2.8084339561,2.3974076301,0. C,0,1.8733062921,3.1820729081,0. Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Leave Link 101 at Sat Sep 21 17:20:17 2019, MaxMem= 1342177280 cpu: 10.6 elap: 0.3 (Enter /sob/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2207 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.344 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.344 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.2207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.344 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.2207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.344 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2207 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.344 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2207 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.344 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.2207 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.344 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.2207 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.344 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.2207 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.344 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2207 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 160.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 160.0 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 160.0 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 160.0 calculate D2E/DX2 analytically ! ! A5 A(4,5,6) 160.0 calculate D2E/DX2 analytically ! ! A6 A(5,6,7) 160.0 calculate D2E/DX2 analytically ! ! A7 A(6,7,8) 160.0 calculate D2E/DX2 analytically ! ! A8 A(7,8,9) 160.0 calculate D2E/DX2 analytically ! ! A9 A(8,9,10) 160.0 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 160.0 calculate D2E/DX2 analytically ! ! A11 A(10,11,12) 160.0 calculate D2E/DX2 analytically ! ! A12 A(11,12,13) 160.0 calculate D2E/DX2 analytically ! ! A13 A(12,13,14) 160.0 calculate D2E/DX2 analytically ! ! A14 A(13,14,15) 160.0 calculate D2E/DX2 analytically ! ! A15 A(14,15,16) 160.0 calculate D2E/DX2 analytically ! ! A16 A(15,16,17) 160.0 calculate D2E/DX2 analytically ! ! A17 A(16,17,18) 160.0 calculate D2E/DX2 analytically ! ! A18 A(1,18,17) 160.0 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,18,17) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D14 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D17 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D18 D(16,17,18,1) 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 Leave Link 103 at Sat Sep 21 17:20:17 2019, MaxMem= 1342177280 cpu: 1.8 elap: 0.1 (Enter /sob/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 -0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 -0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 -0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 -0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 -0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 -0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 -0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 -0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 -0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.220722 0.000000 3 C 2.525847 1.343998 0.000000 4 C 3.638206 2.525847 1.220722 0.000000 5 C 4.747040 3.746613 2.525847 1.343998 0.000000 6 C 5.616868 4.747040 3.638206 2.525847 1.220722 7 C 6.395670 5.697330 4.747040 3.746613 2.525847 8 C 6.918053 6.395670 5.616868 4.747040 3.638206 9 C 7.272888 6.960866 6.395670 5.697330 4.747040 10 C 7.384818 7.272888 6.918053 6.395670 5.616868 11 C 7.272888 7.384818 7.272888 6.960866 6.395670 12 C 6.960866 7.272888 7.384818 7.272888 6.918053 13 C 6.395670 6.918053 7.272888 7.384818 7.272888 14 C 5.697330 6.395670 6.960866 7.272888 7.384818 15 C 4.747040 5.616868 6.395670 6.918053 7.272888 16 C 3.746613 4.747040 5.697330 6.395670 6.960866 17 C 2.525847 3.638206 4.747040 5.616868 6.395670 18 C 1.343998 2.525847 3.746613 4.747040 5.697330 6 7 8 9 10 6 C 0.000000 7 C 1.343998 0.000000 8 C 2.525847 1.220722 0.000000 9 C 3.746613 2.525847 1.343998 0.000000 10 C 4.747040 3.638206 2.525847 1.220722 0.000000 11 C 5.697330 4.747040 3.746613 2.525847 1.343998 12 C 6.395670 5.616868 4.747040 3.638206 2.525847 13 C 6.960866 6.395670 5.697330 4.747040 3.746613 14 C 7.272888 6.918053 6.395670 5.616868 4.747040 15 C 7.384818 7.272888 6.960866 6.395670 5.697330 16 C 7.272888 7.384818 7.272888 6.918053 6.395670 17 C 6.918053 7.272888 7.384818 7.272888 6.960866 18 C 6.395670 6.960866 7.272888 7.384818 7.272888 11 12 13 14 15 11 C 0.000000 12 C 1.220722 0.000000 13 C 2.525847 1.343998 0.000000 14 C 3.638206 2.525847 1.220722 0.000000 15 C 4.747040 3.746613 2.525847 1.343998 0.000000 16 C 5.616868 4.747040 3.638206 2.525847 1.220722 17 C 6.395670 5.697330 4.747040 3.746613 2.525847 18 C 6.918053 6.395670 5.616868 4.747040 3.638206 16 17 18 16 C 0.000000 17 C 1.343998 0.000000 18 C 2.525847 1.220722 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D9H[SGH(C18)] Deg. of freedom 2 Full point group D9H NOp 36 RotChk: IX=0 Diff= 9.13D-17 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610361 3.641747 0.000000 2 6 0 -0.610361 3.641747 -0.000000 3 6 0 -1.873306 3.182073 0.000000 4 6 0 -2.808434 2.397408 0.000000 5 6 0 -3.480433 1.233471 0.000000 6 6 0 -3.692409 0.031294 -0.000000 7 6 0 -3.459026 -1.292285 0.000000 8 6 0 -2.848665 -2.349462 0.000000 9 6 0 -1.819103 -3.213367 0.000000 10 6 0 -0.671999 -3.630879 -0.000000 11 6 0 0.671999 -3.630879 0.000000 12 6 0 1.819103 -3.213367 0.000000 13 6 0 2.848665 -2.349462 0.000000 14 6 0 3.459026 -1.292285 -0.000000 15 6 0 3.692409 0.031294 0.000000 16 6 0 3.480433 1.233471 0.000000 17 6 0 2.808434 2.397408 0.000000 18 6 0 1.873306 3.182073 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431963 0.3431963 0.1715981 Leave Link 202 at Sat Sep 21 17:20:17 2019, MaxMem= 1342177280 cpu: 2.3 elap: 0.1 (Enter /sob/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 225 symmetry adapted cartesian basis functions of A1 symmetry. There are 99 symmetry adapted cartesian basis functions of A2 symmetry. There are 225 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 189 symmetry adapted basis functions of A1 symmetry. There are 90 symmetry adapted basis functions of A2 symmetry. There are 189 symmetry adapted basis functions of B1 symmetry. There are 90 symmetry adapted basis functions of B2 symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 802.9192483318 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0067608225 Hartrees. Nuclear repulsion after empirical dispersion term = 802.9124875093 Hartrees. Leave Link 301 at Sat Sep 21 17:20:17 2019, MaxMem= 1342177280 cpu: 4.3 elap: 0.1 (Enter /sob/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.56D-06 NBF= 189 90 189 90 NBsUse= 557 1.00D-06 EigRej= 5.46D-08 NBFU= 189 90 188 90 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Sat Sep 21 17:20:19 2019, MaxMem= 1342177280 cpu: 57.3 elap: 1.6 (Enter /sob/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 21 17:20:19 2019, MaxMem= 1342177280 cpu: 6.9 elap: 0.2 (Enter /sob/g16/l401.exe) Initial guess from the checkpoint file: "wB97XD_def2TZVP.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Leave Link 401 at Sat Sep 21 17:20:20 2019, MaxMem= 1342177280 cpu: 33.4 elap: 1.0 (Enter /sob/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341298282 LenY= 1340877730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -685.253438863288 DIIS: error= 1.65D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -685.253438863288 IErMin= 1 ErrMin= 1.65D-09 ErrMax= 1.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-16 BMatP= 1.91D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.38D-10 MaxDP=1.11D-08 OVMax= 1.72D-08 SCF Done: E(RwB97XD) = -685.253438863 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0046 KE= 6.821406637510D+02 PE=-3.194609948103D+03 EE= 1.024303357980D+03 Leave Link 502 at Sat Sep 21 17:20:38 2019, MaxMem= 1342177280 cpu: 641.9 elap: 17.9 (Enter /sob/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 557 NOA= 54 NOB= 54 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.75923684D+02 Leave Link 801 at Sat Sep 21 17:20:38 2019, MaxMem= 1342177280 cpu: 3.8 elap: 0.1 (Enter /sob/g16/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 10 by ecpmxn. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Sep 21 17:20:41 2019, MaxMem= 1342177280 cpu: 111.7 elap: 3.3 (Enter /sob/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 21 17:20:41 2019, MaxMem= 1342177280 cpu: 7.5 elap: 0.3 (Enter /sob/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1342175920. G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Leave Link 1110 at Sat Sep 21 17:20:57 2019, MaxMem= 1342177280 cpu: 550.9 elap: 15.4 (Enter /sob/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5365 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 3 NMatS0= 3 NMatT0= 0 NMatD0= 3 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 4.53D-13 1.67D-08 XBig12= 5.31D+02 1.09D+01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.53D-13 1.67D-08 XBig12= 8.84D+01 1.48D+00. 6 vectors produced by pass 2 Test12= 4.53D-13 1.67D-08 XBig12= 1.20D+01 6.63D-01. 6 vectors produced by pass 3 Test12= 4.53D-13 1.67D-08 XBig12= 9.22D-01 1.65D-01. 6 vectors produced by pass 4 Test12= 4.53D-13 1.67D-08 XBig12= 1.24D-01 1.11D-01. 6 vectors produced by pass 5 Test12= 4.53D-13 1.67D-08 XBig12= 2.24D-02 7.15D-02. 6 vectors produced by pass 6 Test12= 4.53D-13 1.67D-08 XBig12= 6.69D-04 6.61D-03. 6 vectors produced by pass 7 Test12= 4.53D-13 1.67D-08 XBig12= 1.13D-04 2.60D-03. 6 vectors produced by pass 8 Test12= 4.53D-13 1.67D-08 XBig12= 3.52D-05 1.23D-03. 6 vectors produced by pass 9 Test12= 4.53D-13 1.67D-08 XBig12= 1.56D-06 3.40D-04. 6 vectors produced by pass 10 Test12= 4.53D-13 1.67D-08 XBig12= 1.26D-07 6.85D-05. 5 vectors produced by pass 11 Test12= 4.53D-13 1.67D-08 XBig12= 1.49D-08 2.64D-05. 4 vectors produced by pass 12 Test12= 4.53D-13 1.67D-08 XBig12= 1.53D-09 7.84D-06. 4 vectors produced by pass 13 Test12= 4.53D-13 1.67D-08 XBig12= 2.67D-11 1.41D-06. 4 vectors produced by pass 14 Test12= 4.53D-13 1.67D-08 XBig12= 1.69D-12 2.70D-07. 3 vectors produced by pass 15 Test12= 4.53D-13 1.67D-08 XBig12= 6.28D-14 2.98D-08. 1 vectors produced by pass 16 Test12= 4.53D-13 1.67D-08 XBig12= 6.95D-15 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 87 with 6 vectors. FullF1: Do perturbations 1 to 6. Isotropic polarizability for W= 0.000000 282.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sat Sep 21 17:26:47 2019, MaxMem= 1342177280 cpu: 12617.5 elap: 350.6 (Enter /sob/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.35311 -10.35306 -10.35306 -10.35287 -10.35287 Alpha occ. eigenvalues -- -10.35261 -10.35261 -10.35238 -10.35238 -10.35088 Alpha occ. eigenvalues -- -10.35088 -10.35063 -10.35063 -10.35035 -10.35035 Alpha occ. eigenvalues -- -10.35015 -10.35015 -10.35009 -0.97082 -0.96327 Alpha occ. eigenvalues -- -0.96327 -0.94124 -0.94124 -0.90667 -0.90667 Alpha occ. eigenvalues -- -0.86400 -0.86400 -0.80315 -0.80315 -0.75319 Alpha occ. eigenvalues -- -0.75319 -0.70606 -0.70606 -0.67154 -0.67154 Alpha occ. eigenvalues -- -0.65862 -0.52049 -0.51972 -0.50764 -0.50764 Alpha occ. eigenvalues -- -0.50747 -0.50747 -0.47004 -0.47004 -0.46881 Alpha occ. eigenvalues -- -0.46881 -0.40511 -0.40511 -0.40214 -0.40214 Alpha occ. eigenvalues -- -0.31424 -0.31424 -0.31048 -0.31048 Alpha virt. eigenvalues -- -0.06249 -0.06249 -0.06157 -0.06157 0.04332 Alpha virt. eigenvalues -- 0.04332 0.06000 0.06000 0.10781 0.10781 Alpha virt. eigenvalues -- 0.11464 0.11464 0.12908 0.13163 0.13163 Alpha virt. eigenvalues -- 0.13789 0.13914 0.13914 0.17489 0.17489 Alpha virt. eigenvalues -- 0.18489 0.18489 0.22554 0.22554 0.24010 Alpha virt. eigenvalues -- 0.24376 0.25712 0.25712 0.26503 0.26503 Alpha virt. eigenvalues -- 0.29493 0.29493 0.29573 0.29573 0.29996 Alpha virt. eigenvalues -- 0.29996 0.33057 0.33057 0.34198 0.34198 Alpha virt. eigenvalues -- 0.35516 0.36253 0.36253 0.39184 0.39184 Alpha virt. eigenvalues -- 0.39493 0.39493 0.40051 0.40051 0.43122 Alpha virt. eigenvalues -- 0.43122 0.43467 0.43467 0.43834 0.43834 Alpha virt. eigenvalues -- 0.45279 0.45279 0.45484 0.45484 0.47507 Alpha virt. eigenvalues -- 0.47507 0.48029 0.48029 0.50493 0.50493 Alpha virt. eigenvalues -- 0.51240 0.51759 0.51759 0.52497 0.52497 Alpha virt. eigenvalues -- 0.52853 0.52853 0.53257 0.54256 0.54287 Alpha virt. eigenvalues -- 0.55488 0.55488 0.55547 0.55547 0.57059 Alpha virt. eigenvalues -- 0.57059 0.57137 0.58320 0.58320 0.59415 Alpha virt. eigenvalues -- 0.59415 0.60471 0.60471 0.62206 0.62206 Alpha virt. eigenvalues -- 0.62515 0.62515 0.65302 0.65302 0.66373 Alpha virt. eigenvalues -- 0.66373 0.68206 0.68206 0.69881 0.69881 Alpha virt. eigenvalues -- 0.70172 0.70172 0.72763 0.75796 0.75796 Alpha virt. eigenvalues -- 0.76309 0.76309 0.76459 0.76459 0.76946 Alpha virt. eigenvalues -- 0.76946 0.79489 0.79489 0.82165 0.84211 Alpha virt. eigenvalues -- 0.84211 0.85636 0.85636 0.88361 0.89516 Alpha virt. eigenvalues -- 0.89516 0.90624 0.90624 0.91248 0.91248 Alpha virt. eigenvalues -- 0.92630 1.00387 1.01406 1.01406 1.02321 Alpha virt. eigenvalues -- 1.02321 1.04637 1.04637 1.04894 1.04894 Alpha virt. eigenvalues -- 1.05484 1.05484 1.16581 1.16581 1.17048 Alpha virt. eigenvalues -- 1.17048 1.18790 1.18790 1.23358 1.23358 Alpha virt. eigenvalues -- 1.24331 1.24331 1.29165 1.29382 1.29382 Alpha virt. eigenvalues -- 1.33476 1.33476 1.36407 1.36407 1.37050 Alpha virt. eigenvalues -- 1.37050 1.38542 1.39190 1.39190 1.41085 Alpha virt. eigenvalues -- 1.41085 1.41228 1.41228 1.43324 1.43823 Alpha virt. eigenvalues -- 1.44774 1.44774 1.46323 1.46323 1.47324 Alpha virt. eigenvalues -- 1.47324 1.47647 1.47673 1.47673 1.48157 Alpha virt. eigenvalues -- 1.48157 1.50630 1.50630 1.51312 1.51312 Alpha virt. eigenvalues -- 1.52070 1.52070 1.52537 1.52537 1.53807 Alpha virt. eigenvalues -- 1.53807 1.58622 1.58622 1.59350 1.59350 Alpha virt. eigenvalues -- 1.60793 1.60793 1.64400 1.64400 1.65867 Alpha virt. eigenvalues -- 1.65867 1.67059 1.67059 1.68966 1.69672 Alpha virt. eigenvalues -- 1.69672 1.71427 1.71427 1.73704 1.73704 Alpha virt. eigenvalues -- 1.75363 1.75363 1.77491 1.77491 1.80060 Alpha virt. eigenvalues -- 1.80093 1.80093 1.81262 1.81262 1.82992 Alpha virt. eigenvalues -- 1.82992 1.83095 1.83095 1.84730 1.84730 Alpha virt. eigenvalues -- 1.91334 1.96242 1.96242 2.01087 2.01087 Alpha virt. eigenvalues -- 2.03811 2.03811 2.05455 2.05455 2.11732 Alpha virt. eigenvalues -- 2.11732 2.17113 2.17113 2.17325 2.17325 Alpha virt. eigenvalues -- 2.17470 2.25529 2.25529 2.30748 2.34425 Alpha virt. eigenvalues -- 2.36911 2.40197 2.42963 2.43452 2.43452 Alpha virt. eigenvalues -- 2.44001 2.44306 2.45086 2.45086 2.45731 Alpha virt. eigenvalues -- 2.45731 2.46133 2.46133 2.49623 2.49623 Alpha virt. eigenvalues -- 2.49744 2.49744 2.50029 2.50029 2.55789 Alpha virt. eigenvalues -- 2.55789 2.56664 2.56664 2.56774 2.56774 Alpha virt. eigenvalues -- 2.57261 2.57261 2.61200 2.61200 2.62247 Alpha virt. eigenvalues -- 2.62247 2.65513 2.65513 2.65838 2.65838 Alpha virt. eigenvalues -- 2.66733 2.66733 2.69732 2.69732 2.70252 Alpha virt. eigenvalues -- 2.70252 2.71544 2.71544 2.72510 2.75689 Alpha virt. eigenvalues -- 2.75689 2.76656 2.76656 2.76739 2.76739 Alpha virt. eigenvalues -- 2.79975 2.80240 2.81604 2.81604 2.81822 Alpha virt. eigenvalues -- 2.81822 2.83008 2.83008 2.83662 2.83662 Alpha virt. eigenvalues -- 2.84183 2.84183 2.84723 2.84723 2.87130 Alpha virt. eigenvalues -- 2.87194 2.87194 2.87656 2.87656 2.88065 Alpha virt. eigenvalues -- 2.88848 2.88848 2.92288 2.92288 2.92376 Alpha virt. eigenvalues -- 2.92376 2.92895 2.92895 2.94784 2.94784 Alpha virt. eigenvalues -- 2.96046 2.96046 2.96276 2.96276 2.97009 Alpha virt. eigenvalues -- 2.97009 2.99785 2.99785 3.02456 3.02456 Alpha virt. eigenvalues -- 3.03695 3.03813 3.03813 3.06421 3.06421 Alpha virt. eigenvalues -- 3.09475 3.09475 3.09649 3.09649 3.09698 Alpha virt. eigenvalues -- 3.09698 3.14127 3.14127 3.14516 3.14516 Alpha virt. eigenvalues -- 3.16346 3.16346 3.19458 3.19458 3.19849 Alpha virt. eigenvalues -- 3.19849 3.23206 3.23206 3.24529 3.24529 Alpha virt. eigenvalues -- 3.27111 3.27139 3.27139 3.28875 3.28875 Alpha virt. eigenvalues -- 3.29294 3.29602 3.29602 3.33468 3.33468 Alpha virt. eigenvalues -- 3.34492 3.34492 3.36662 3.36662 3.36686 Alpha virt. eigenvalues -- 3.36686 3.40710 3.42537 3.42537 3.43994 Alpha virt. eigenvalues -- 3.43994 3.44310 3.44310 3.44854 3.44854 Alpha virt. eigenvalues -- 3.50288 3.50288 3.50795 3.50795 3.52141 Alpha virt. eigenvalues -- 3.55113 3.55113 3.56102 3.56102 3.57085 Alpha virt. eigenvalues -- 3.57085 3.57744 3.57744 3.57872 3.57955 Alpha virt. eigenvalues -- 3.57955 3.62706 3.62706 3.75945 3.75945 Alpha virt. eigenvalues -- 3.80526 3.80526 3.82693 3.82693 3.84195 Alpha virt. eigenvalues -- 3.84195 3.94413 3.97103 3.97103 3.99050 Alpha virt. eigenvalues -- 4.03496 4.03496 4.12076 4.12076 4.15333 Alpha virt. eigenvalues -- 4.15333 4.18311 4.18311 4.20063 4.25049 Alpha virt. eigenvalues -- 4.25049 4.26539 4.28359 4.28359 4.29522 Alpha virt. eigenvalues -- 4.29522 4.41876 4.41876 4.53550 4.53550 Alpha virt. eigenvalues -- 4.58121 4.58121 4.65063 4.65063 4.68011 Alpha virt. eigenvalues -- 4.68011 4.73063 4.73063 4.83621 4.83621 Alpha virt. eigenvalues -- 4.86699 4.86699 4.86767 4.86767 4.87546 Alpha virt. eigenvalues -- 4.97241 5.00559 5.00559 5.02390 5.02390 Alpha virt. eigenvalues -- 5.05844 5.05844 5.11928 5.12316 5.12316 Alpha virt. eigenvalues -- 5.13794 5.13878 5.21673 5.21673 5.22170 Alpha virt. eigenvalues -- 5.22170 5.22250 5.22250 5.25799 5.26040 Alpha virt. eigenvalues -- 5.26040 5.27165 5.27165 5.29598 5.29598 Alpha virt. eigenvalues -- 5.34771 5.34771 5.54848 5.54848 5.73876 Alpha virt. eigenvalues -- 5.73876 5.89324 5.89324 5.94374 6.09518 Alpha virt. eigenvalues -- 6.09518 6.18645 6.18645 6.32345 6.32345 Alpha virt. eigenvalues -- 22.57046 22.82724 22.82724 23.23678 23.23678 Alpha virt. eigenvalues -- 23.74058 23.74058 23.74566 23.74566 23.77180 Alpha virt. eigenvalues -- 23.77180 24.01585 24.01585 24.05493 24.24282 Alpha virt. eigenvalues -- 24.24282 24.44765 24.44765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 2 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 3 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 4 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 5 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 6 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 7 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 8 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 9 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 10 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 11 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 12 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 13 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 14 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 15 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 16 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 17 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 18 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 7 8 9 10 11 12 1 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 2 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 3 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 4 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 5 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 6 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 7 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 8 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 9 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 10 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 11 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 12 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 13 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 14 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 15 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 16 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 17 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 18 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 13 14 15 16 17 18 1 C 0.000020 0.000318 -0.000520 0.005295 -0.051319 0.473444 2 C 0.000032 0.000020 0.000024 -0.000520 -0.016863 -0.051319 3 C -0.000005 0.000015 0.000020 0.000318 -0.000520 0.005295 4 C 0.000007 -0.000005 0.000032 0.000020 0.000024 -0.000520 5 C -0.000005 0.000007 -0.000005 0.000015 0.000020 0.000318 6 C 0.000015 -0.000005 0.000007 -0.000005 0.000032 0.000020 7 C 0.000020 0.000032 -0.000005 0.000007 -0.000005 0.000015 8 C 0.000318 0.000020 0.000015 -0.000005 0.000007 -0.000005 9 C -0.000520 0.000024 0.000020 0.000032 -0.000005 0.000007 10 C 0.005295 -0.000520 0.000318 0.000020 0.000015 -0.000005 11 C -0.051319 -0.016863 -0.000520 0.000024 0.000020 0.000032 12 C 0.473444 -0.051319 0.005295 -0.000520 0.000318 0.000020 13 C 4.775347 0.866030 -0.051319 -0.016863 -0.000520 0.000024 14 C 0.866030 4.775347 0.473444 -0.051319 0.005295 -0.000520 15 C -0.051319 0.473444 4.775347 0.866030 -0.051319 -0.016863 16 C -0.016863 -0.051319 0.866030 4.775347 0.473444 -0.051319 17 C -0.000520 0.005295 -0.051319 0.473444 4.775347 0.866030 18 C 0.000024 -0.000520 -0.016863 -0.051319 0.866030 4.775347 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 0.000095 2 C 0.000095 3 C 0.000052 4 C 0.000002 5 C 0.000038 6 C 0.000058 7 C 0.000019 8 C -0.000022 9 C 0.000119 10 C 0.000065 11 C 0.000065 12 C 0.000119 13 C -0.000022 14 C 0.000019 15 C 0.000058 16 C 0.000038 17 C 0.000002 18 C 0.000052 Sum of APT charges = 0.00085 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000095 2 C 0.000095 3 C 0.000052 4 C 0.000002 5 C 0.000038 6 C 0.000058 7 C 0.000019 8 C -0.000022 9 C 0.000119 10 C 0.000065 11 C 0.000065 12 C 0.000119 13 C -0.000022 14 C 0.000019 15 C 0.000058 16 C 0.000038 17 C 0.000002 18 C 0.000052 Electronic spatial extent (au): = 5476.6727 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= -97.2723 YY= -97.2723 ZZ= -98.7348 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4875 YY= 0.4875 ZZ= -0.9750 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= -4141.4410 YYYY= -4141.4410 ZZZZ= -110.8132 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1380.4803 XXZZ= -715.7705 YYZZ= -715.7705 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 8.029124875093D+02 E-N=-3.194609947952D+03 KE= 6.821406637510D+02 Symmetry A1 KE= 3.352586630771D+02 Symmetry A2 KE= 9.358023256560D+00 Symmetry B1 KE= 3.260529833458D+02 Symmetry B2 KE= 1.147099407149D+01 Exact polarizability: 381.651 0.000 381.626 -0.000 -0.000 82.966 Approx polarizability: 599.475 0.000 599.475 -0.000 -0.000 99.995 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Sep 21 17:26:49 2019, MaxMem= 1342177280 cpu: 55.2 elap: 1.7 (Enter /sob/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. 36 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16939 LenP2D= 38583. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Sat Sep 21 17:26:50 2019, MaxMem= 1342177280 cpu: 44.0 elap: 1.3 (Enter /sob/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 21 17:26:51 2019, MaxMem= 1342177280 cpu: 2.8 elap: 0.1 (Enter /sob/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Sat Sep 21 17:27:46 2019, MaxMem= 1342177280 cpu: 2000.6 elap: 55.6 (Enter /sob/g16/l716.exe) Dipole = 8.89634628D-14 1.04201849D-14-2.04141754D-30 Polarizability= 3.81650749D+02 3.06954949D-09 3.81626077D+02 -8.02729590D-12-7.08858570D-13 8.29657502D+01 Full mass-weighted force constant matrix: Low frequencies --- -4.3408 -2.6498 -2.6498 -0.0452 -0.0451 -0.0008 Low frequencies --- 59.4076 59.4076 76.1188 Diagonal vibrational polarizability: 25.5046537 25.5046592 0.0000016 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 -- 59.4076 59.4076 76.1188 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0250 0.0250 0.0410 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.29 0.00 -0.15 -0.06 0.00 0.00 -0.00 0.22 2 6 0.01 0.28 -0.00 -0.15 0.10 0.00 0.00 -0.00 0.01 3 6 0.05 0.18 -0.00 -0.19 0.20 0.00 0.00 -0.00 -0.21 4 6 0.15 0.06 -0.00 -0.20 0.21 -0.00 -0.00 -0.00 -0.33 5 6 0.26 -0.00 -0.00 -0.12 0.17 -0.00 -0.00 -0.00 -0.29 6 6 0.30 -0.01 0.00 0.02 0.14 -0.00 -0.00 -0.00 -0.12 7 6 0.24 -0.02 0.00 0.16 0.17 -0.00 -0.00 -0.00 0.11 8 6 0.12 -0.09 0.00 0.22 0.20 -0.00 -0.00 -0.00 0.29 9 6 0.02 -0.21 0.00 0.19 0.17 0.00 -0.00 0.00 0.33 10 6 -0.01 -0.29 0.00 0.15 0.06 0.00 -0.00 0.00 0.22 11 6 -0.01 -0.28 -0.00 0.15 -0.10 0.00 -0.00 0.00 0.00 12 6 -0.05 -0.18 -0.00 0.19 -0.20 0.00 -0.00 0.00 -0.21 13 6 -0.15 -0.06 -0.00 0.20 -0.21 -0.00 0.00 0.00 -0.33 14 6 -0.26 0.00 -0.00 0.13 -0.17 -0.00 0.00 0.00 -0.29 15 6 -0.30 0.01 0.00 -0.02 -0.14 -0.00 0.00 0.00 -0.12 16 6 -0.24 0.02 0.00 -0.16 -0.17 -0.00 0.00 0.00 0.11 17 6 -0.12 0.09 0.00 -0.22 -0.20 -0.00 0.00 -0.00 0.29 18 6 -0.02 0.20 0.00 -0.20 -0.18 0.00 0.00 -0.00 0.33 4 5 6 ?A ?A ?A Frequencies -- 76.1188 161.4545 161.4545 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0410 0.1843 0.1843 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 0.25 -0.01 0.27 0.00 -0.11 -0.16 0.00 2 6 0.00 0.00 0.33 -0.01 0.29 -0.00 -0.11 0.13 0.00 3 6 0.00 -0.00 0.26 0.07 0.07 -0.00 -0.16 0.27 0.00 4 6 0.00 -0.00 0.06 0.24 -0.13 -0.00 -0.08 0.17 -0.00 5 6 0.00 -0.00 -0.16 0.25 -0.14 0.00 0.16 0.03 -0.00 6 6 0.00 -0.00 -0.31 0.01 -0.10 0.00 0.32 0.00 0.00 7 6 -0.00 -0.00 -0.31 -0.23 -0.14 0.00 0.19 -0.02 0.00 8 6 -0.00 -0.00 -0.17 -0.24 -0.15 -0.00 -0.06 -0.16 0.00 9 6 -0.00 -0.00 0.05 -0.09 0.03 -0.00 -0.15 -0.28 0.00 10 6 -0.00 -0.00 0.25 -0.00 0.28 -0.00 -0.11 -0.15 -0.00 11 6 -0.00 -0.00 0.33 -0.01 0.29 0.00 -0.11 0.12 -0.00 12 6 -0.00 0.00 0.26 0.08 0.06 0.00 -0.16 0.27 0.00 13 6 -0.00 0.00 0.06 0.24 -0.13 0.00 -0.08 0.18 0.00 14 6 -0.00 0.00 -0.16 0.25 -0.14 -0.00 0.17 0.03 0.00 15 6 -0.00 0.00 -0.31 0.02 -0.10 -0.00 0.32 0.00 0.00 16 6 0.00 0.00 -0.32 -0.24 -0.14 -0.00 0.19 -0.02 -0.00 17 6 0.00 0.00 -0.17 -0.25 -0.15 0.00 -0.05 -0.16 -0.00 18 6 0.00 0.00 0.05 -0.09 0.04 0.00 -0.16 -0.28 0.00 7 8 9 ?A ?A ?A Frequencies -- 177.6128 177.6128 282.6421 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.2230 0.2230 0.5648 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 -0.18 0.00 -0.00 0.28 0.03 0.29 0.00 2 6 -0.00 -0.00 -0.33 0.00 -0.00 -0.03 0.03 0.16 -0.00 3 6 -0.00 0.00 -0.16 -0.00 -0.00 -0.29 0.14 -0.16 -0.00 4 6 -0.00 0.00 0.19 -0.00 0.00 -0.27 0.16 -0.18 0.00 5 6 0.00 0.00 0.33 -0.00 0.00 0.01 -0.13 -0.01 0.00 6 6 0.00 0.00 0.14 -0.00 0.00 0.30 -0.30 0.02 -0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.28 -0.02 0.06 -0.00 8 6 0.00 -0.00 -0.33 0.00 0.00 -0.03 0.25 0.21 0.00 9 6 -0.00 -0.00 -0.16 0.00 0.00 -0.29 0.11 0.06 0.00 10 6 -0.00 -0.00 0.19 0.00 -0.00 -0.27 -0.03 -0.31 0.00 11 6 -0.00 0.00 0.33 0.00 -0.00 0.01 -0.02 -0.21 -0.00 12 6 -0.00 0.00 0.14 -0.00 -0.00 0.30 -0.17 0.20 -0.00 13 6 -0.00 0.00 -0.18 -0.00 0.00 0.28 -0.19 0.21 0.00 14 6 0.00 0.00 -0.33 -0.00 0.00 -0.03 0.18 -0.00 0.00 15 6 0.00 0.00 -0.16 -0.00 0.00 -0.29 0.32 -0.02 -0.00 16 6 0.00 0.00 0.19 0.00 0.00 -0.27 -0.04 -0.08 -0.00 17 6 0.00 -0.00 0.33 0.00 0.00 0.01 -0.25 -0.21 -0.00 18 6 -0.00 -0.00 0.14 0.00 0.00 0.30 -0.08 -0.01 0.00 10 11 12 ?A ?A ?A Frequencies -- 282.6421 294.0579 294.0579 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.5648 0.6114 0.6114 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.00 0.00 0.00 -0.24 0.00 0.00 0.23 2 6 0.09 -0.28 -0.00 0.00 0.00 0.26 0.00 -0.00 0.21 3 6 0.08 -0.24 0.00 0.00 -0.00 0.30 0.00 -0.00 -0.14 4 6 -0.20 0.10 0.00 0.00 -0.00 -0.17 -0.00 0.00 -0.28 5 6 -0.28 0.13 -0.00 -0.00 -0.00 -0.33 -0.00 0.00 0.02 6 6 0.12 0.06 -0.00 -0.00 -0.00 0.07 0.00 0.00 0.33 7 6 0.31 0.10 -0.00 -0.00 0.00 0.32 0.00 0.00 0.09 8 6 0.03 -0.06 0.00 0.00 0.00 0.05 0.00 -0.00 -0.33 9 6 -0.14 -0.27 0.00 0.00 0.00 -0.27 -0.00 -0.00 -0.20 10 6 -0.08 -0.09 -0.00 -0.00 -0.00 -0.16 -0.00 -0.00 0.29 11 6 -0.08 0.24 -0.00 -0.00 -0.00 0.19 -0.00 0.00 0.28 12 6 -0.06 0.20 0.00 -0.00 0.00 0.25 -0.00 0.00 -0.22 13 6 0.16 -0.07 0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.32 14 6 0.25 -0.12 -0.00 0.00 0.00 -0.31 0.00 -0.00 0.12 15 6 -0.06 -0.06 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.33 16 6 -0.30 -0.10 0.00 0.00 -0.00 0.33 -0.00 -0.00 -0.01 17 6 -0.08 0.02 0.00 -0.00 -0.00 0.15 -0.00 -0.00 -0.30 18 6 0.15 0.29 -0.00 -0.00 -0.00 -0.32 0.00 0.00 -0.11 13 14 15 ?A ?A ?A Frequencies -- 316.9217 397.9731 397.9731 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.7101 1.1198 1.1198 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.23 0.00 0.06 0.20 -0.00 -0.01 -0.26 -0.00 2 6 0.04 -0.23 -0.00 0.06 -0.25 -0.00 -0.00 -0.21 0.00 3 6 -0.12 0.20 -0.00 0.02 -0.11 0.00 -0.18 0.26 0.00 4 6 0.18 -0.15 0.00 -0.24 0.20 0.00 -0.06 0.11 -0.00 5 6 -0.22 0.08 0.00 0.02 0.04 -0.00 0.31 -0.10 0.00 6 6 0.24 -0.00 -0.00 0.33 -0.01 -0.00 -0.00 -0.04 0.00 7 6 -0.22 -0.08 -0.00 -0.09 -0.08 0.00 -0.29 -0.10 -0.00 8 6 0.18 0.15 0.00 -0.25 -0.18 -0.00 0.07 0.10 -0.00 9 6 -0.12 -0.21 0.00 0.07 0.21 -0.00 0.14 0.21 0.00 10 6 0.04 0.23 0.00 0.08 0.24 0.00 -0.01 -0.22 0.00 11 6 0.04 -0.23 -0.00 0.08 -0.28 0.00 -0.00 -0.16 -0.00 12 6 -0.12 0.21 -0.00 0.04 -0.16 -0.00 -0.15 0.24 -0.00 13 6 0.18 -0.15 0.00 -0.26 0.19 -0.00 -0.01 0.06 0.00 14 6 -0.22 0.08 0.00 -0.04 0.06 0.00 0.30 -0.12 0.00 15 6 0.24 0.00 0.00 0.32 0.00 -0.00 -0.06 -0.04 -0.00 16 6 -0.22 -0.08 -0.00 -0.04 -0.06 -0.00 -0.31 -0.09 0.00 17 6 0.18 0.15 -0.00 -0.22 -0.17 0.00 0.10 0.14 0.00 18 6 -0.12 -0.20 0.00 0.06 0.16 0.00 0.17 0.23 -0.00 16 17 18 ?A ?A ?A Frequencies -- 408.7308 408.7308 432.4574 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.1812 1.1812 1.3223 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 -0.20 0.00 -0.00 0.26 0.02 0.24 -0.00 2 6 -0.00 0.00 -0.29 0.00 -0.00 -0.17 -0.02 0.24 0.00 3 6 -0.00 0.00 0.28 -0.00 0.00 -0.18 -0.14 0.19 -0.00 4 6 0.00 -0.00 0.21 -0.00 0.00 0.26 -0.16 0.17 0.00 5 6 0.00 -0.00 -0.33 0.00 -0.00 0.07 -0.23 0.06 -0.00 6 6 -0.00 0.00 -0.11 0.00 -0.00 -0.31 -0.23 0.02 0.00 7 6 0.00 0.00 0.33 -0.00 -0.00 0.04 -0.21 -0.10 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.33 -0.19 -0.13 0.00 9 6 -0.00 -0.00 -0.30 0.00 0.00 -0.15 -0.10 -0.21 -0.00 10 6 -0.00 -0.00 0.12 0.00 -0.00 -0.31 -0.06 -0.23 0.00 11 6 -0.00 0.00 0.22 0.00 -0.00 0.25 0.06 -0.23 -0.00 12 6 -0.00 0.00 -0.22 -0.00 0.00 0.25 0.10 -0.21 0.00 13 6 0.00 -0.00 -0.13 -0.00 0.00 -0.31 0.19 -0.13 -0.00 14 6 0.00 -0.00 0.29 0.00 -0.00 -0.16 0.21 -0.10 0.00 15 6 -0.00 -0.00 0.01 0.00 -0.00 0.33 0.23 0.02 -0.00 16 6 -0.00 0.00 -0.33 -0.00 -0.00 0.06 0.23 0.06 0.00 17 6 0.00 0.00 0.10 0.00 0.00 -0.32 0.16 0.17 -0.00 18 6 0.00 -0.00 0.33 0.00 0.00 0.06 0.14 0.19 0.00 19 20 21 ?A ?A ?A Frequencies -- 466.9935 476.1378 476.1378 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.5419 1.6029 1.6029 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 0.24 0.06 0.30 -0.00 0.00 -0.14 -0.00 2 6 -0.00 0.00 -0.24 0.06 -0.26 -0.00 0.01 -0.20 0.00 3 6 -0.00 0.00 0.24 -0.01 -0.04 0.00 -0.17 0.28 0.00 4 6 -0.00 0.00 -0.24 -0.22 0.21 -0.00 0.12 -0.07 -0.00 5 6 -0.00 0.00 0.24 0.26 -0.07 -0.00 0.18 -0.08 0.00 6 6 -0.00 -0.00 -0.24 0.04 -0.03 0.00 -0.33 0.00 0.00 7 6 -0.00 -0.00 0.24 -0.29 -0.10 -0.00 0.12 0.07 -0.00 8 6 -0.00 -0.00 -0.24 0.20 0.18 -0.00 0.17 0.11 0.00 9 6 -0.00 -0.00 0.24 0.04 0.01 0.00 -0.16 -0.29 0.00 10 6 -0.00 -0.00 -0.24 -0.07 -0.30 -0.00 0.00 0.13 -0.00 11 6 0.00 -0.00 0.24 -0.07 0.26 -0.00 -0.02 0.19 0.00 12 6 0.00 -0.00 -0.24 0.00 0.05 0.00 0.16 -0.29 0.00 13 6 0.00 -0.00 0.24 0.23 -0.20 -0.00 -0.12 0.07 -0.00 14 6 0.00 -0.00 -0.24 -0.25 0.08 -0.00 -0.18 0.09 0.00 15 6 0.00 -0.00 0.24 -0.03 0.03 0.00 0.33 0.01 0.00 16 6 0.00 0.00 -0.24 0.29 0.09 -0.00 -0.12 -0.07 -0.00 17 6 0.00 0.00 0.24 -0.19 -0.19 -0.00 -0.16 -0.11 0.00 18 6 0.00 0.00 -0.24 -0.04 -0.02 0.00 0.17 0.28 0.00 22 23 24 ?A ?A ?A Frequencies -- 484.4489 484.4489 493.8344 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.6593 1.6593 1.7242 IR Inten -- 0.0000 0.0000 224.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.32 0.02 0.19 -0.00 2 6 0.00 -0.00 0.33 0.00 -0.00 -0.06 0.03 -0.24 0.00 3 6 0.00 -0.00 -0.23 -0.00 0.00 -0.24 -0.18 0.27 -0.00 4 6 -0.00 0.00 -0.11 -0.00 0.00 0.32 0.24 -0.23 -0.00 5 6 0.00 -0.00 0.32 0.00 -0.00 -0.08 -0.29 0.09 0.00 6 6 0.00 -0.00 -0.22 -0.00 -0.00 -0.25 0.26 -0.01 -0.00 7 6 -0.00 -0.00 -0.09 -0.00 -0.00 0.32 -0.13 -0.06 0.00 8 6 0.00 0.00 0.33 0.00 0.00 -0.06 0.06 0.04 -0.00 9 6 0.00 0.00 -0.23 -0.00 -0.00 -0.24 0.04 0.07 0.00 10 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.32 -0.04 -0.15 -0.00 11 6 -0.00 0.00 0.32 -0.00 0.00 -0.08 -0.06 0.26 0.00 12 6 -0.00 0.00 -0.22 0.00 -0.00 -0.25 0.14 -0.28 -0.00 13 6 0.00 -0.00 -0.09 0.00 -0.00 0.32 -0.27 0.20 -0.00 14 6 -0.00 -0.00 0.33 -0.00 0.00 -0.06 0.29 -0.13 0.00 15 6 -0.00 0.00 -0.23 0.00 0.00 -0.24 -0.24 -0.02 -0.00 16 6 0.00 0.00 -0.11 0.00 0.00 0.32 0.17 0.05 0.00 17 6 -0.00 -0.00 0.32 -0.00 -0.00 -0.08 -0.02 -0.02 -0.00 18 6 -0.00 -0.00 -0.22 0.00 0.00 -0.25 -0.03 -0.04 0.00 25 26 27 ?A ?A ?A Frequencies -- 493.8344 513.3327 513.3327 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.7242 1.8631 1.8631 IR Inten -- 224.4285 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.27 0.00 0.05 0.33 0.00 0.01 0.01 -0.00 2 6 0.03 -0.22 -0.00 0.05 -0.25 -0.00 0.02 -0.21 0.00 3 6 -0.05 0.07 0.00 -0.03 0.03 0.00 -0.17 0.28 -0.00 4 6 0.01 -0.01 -0.00 -0.12 0.12 -0.00 0.22 -0.19 -0.00 5 6 0.13 -0.04 0.00 0.30 -0.10 0.00 -0.10 0.02 0.00 6 6 -0.20 0.01 -0.00 -0.31 0.00 0.00 -0.11 0.01 -0.00 7 6 0.28 0.12 0.00 0.14 0.07 -0.00 0.28 0.10 0.00 8 6 -0.26 -0.19 -0.00 0.05 0.03 0.00 -0.25 -0.21 0.00 9 6 0.14 0.29 -0.00 -0.13 -0.23 -0.00 0.09 0.18 -0.00 10 6 -0.07 -0.29 0.00 0.07 0.33 0.00 0.01 -0.00 0.00 11 6 -0.05 0.19 -0.00 0.06 -0.24 0.00 0.04 -0.22 -0.00 12 6 0.06 -0.11 0.00 -0.04 0.04 -0.00 -0.16 0.29 0.00 13 6 0.02 -0.02 -0.00 -0.13 0.12 0.00 0.22 -0.17 0.00 14 6 -0.09 0.04 0.00 0.29 -0.12 -0.00 -0.11 0.03 -0.00 15 6 0.23 0.01 -0.00 -0.31 -0.01 -0.00 -0.13 0.01 0.00 16 6 -0.27 -0.08 0.00 0.15 0.06 0.00 0.28 0.09 -0.00 17 6 0.24 0.23 -0.00 0.06 0.04 -0.00 -0.24 -0.22 -0.00 18 6 -0.18 -0.28 -0.00 -0.14 -0.21 0.00 0.10 0.19 0.00 28 29 30 ?A ?A ?A Frequencies -- 522.3489 522.3489 525.0700 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.9291 1.9291 1.9492 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 -0.32 -0.00 -0.00 0.11 0.00 0.00 0.26 2 6 -0.00 0.00 0.26 -0.00 0.00 -0.20 0.00 -0.00 -0.08 3 6 -0.00 -0.00 -0.17 0.00 -0.00 0.28 -0.00 0.00 -0.15 4 6 -0.00 0.00 0.07 0.00 -0.00 -0.33 0.00 -0.00 0.31 5 6 0.00 -0.00 0.05 0.00 0.00 0.33 0.00 -0.00 -0.32 6 6 -0.00 -0.00 -0.15 0.00 0.00 -0.30 -0.00 0.00 0.18 7 6 0.00 0.00 0.25 -0.00 0.00 0.22 0.00 0.00 0.04 8 6 0.00 -0.00 -0.31 0.00 0.00 -0.13 -0.00 -0.00 -0.24 9 6 0.00 0.00 0.33 -0.00 -0.00 0.01 -0.00 0.00 0.33 10 6 0.00 0.00 -0.32 -0.00 0.00 0.10 0.00 0.00 -0.27 11 6 -0.00 -0.00 0.26 -0.00 -0.00 -0.21 0.00 -0.00 0.07 12 6 -0.00 0.00 -0.18 -0.00 -0.00 0.28 -0.00 0.00 0.15 13 6 0.00 -0.00 0.07 0.00 -0.00 -0.33 0.00 -0.00 -0.31 14 6 -0.00 -0.00 0.04 0.00 -0.00 0.33 0.00 -0.00 0.32 15 6 0.00 -0.00 -0.16 -0.00 0.00 -0.29 -0.00 0.00 -0.18 16 6 -0.00 -0.00 0.25 0.00 0.00 0.23 0.00 0.00 -0.04 17 6 0.00 0.00 -0.31 -0.00 -0.00 -0.12 -0.00 -0.00 0.25 18 6 0.00 0.00 0.33 0.00 0.00 0.01 -0.00 0.00 -0.33 31 32 33 ?A ?A ?A Frequencies -- 525.0700 615.4616 615.4616 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.9492 2.6781 2.6781 IR Inten -- 0.0000 6.5346 6.5258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.20 0.23 0.04 0.00 0.05 -0.23 -0.00 2 6 -0.00 0.00 -0.32 0.19 0.14 -0.00 0.14 -0.19 0.00 3 6 -0.00 0.00 0.30 -0.01 0.23 0.00 0.24 0.01 -0.00 4 6 0.00 -0.00 -0.13 -0.11 0.21 -0.00 0.21 0.11 0.00 5 6 -0.00 0.00 -0.10 -0.23 0.03 0.00 0.04 0.23 0.00 6 6 0.00 0.00 0.28 -0.22 -0.07 -0.00 -0.07 0.23 -0.00 7 6 0.00 -0.00 -0.33 -0.08 -0.23 0.00 -0.22 0.07 0.00 8 6 -0.00 -0.00 0.23 0.03 -0.23 -0.00 -0.24 -0.03 -0.00 9 6 0.00 0.00 -0.02 0.21 -0.11 0.00 -0.11 -0.21 0.00 10 6 -0.00 -0.00 -0.20 0.24 -0.01 0.00 -0.02 -0.23 -0.00 11 6 -0.00 0.00 0.33 0.15 0.18 -0.00 0.19 -0.15 0.00 12 6 -0.00 0.00 -0.30 0.05 0.23 0.00 0.23 -0.05 -0.00 13 6 0.00 -0.00 0.13 -0.16 0.17 -0.00 0.18 0.16 0.00 14 6 -0.00 0.00 0.10 -0.22 0.10 0.00 0.09 0.22 0.00 15 6 0.00 0.00 -0.28 -0.20 -0.13 -0.00 -0.12 0.20 -0.00 16 6 0.00 -0.00 0.33 -0.13 -0.19 0.00 -0.20 0.13 0.00 17 6 -0.00 -0.00 -0.23 0.09 -0.22 -0.00 -0.22 -0.09 -0.00 18 6 0.00 0.00 0.02 0.17 -0.16 0.00 -0.16 -0.17 0.00 34 35 36 ?A ?A ?A Frequencies -- 944.7899 944.7899 1273.8016 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 6.3111 6.3111 11.4719 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.05 0.00 -0.19 0.15 0.00 0.11 -0.11 0.00 2 6 0.10 0.16 -0.00 -0.28 -0.00 -0.00 0.25 0.01 -0.00 3 6 -0.21 0.02 0.00 -0.18 -0.18 -0.00 0.14 0.14 -0.00 4 6 -0.21 -0.15 -0.00 -0.01 -0.21 0.00 -0.03 0.10 0.00 5 6 -0.05 -0.27 -0.00 0.17 0.08 -0.00 -0.15 -0.29 -0.00 6 6 0.11 -0.21 0.00 0.09 0.21 0.00 0.06 -0.30 -0.00 7 6 0.11 0.12 -0.00 -0.12 0.27 0.00 0.04 0.15 0.00 8 6 -0.03 0.20 0.00 -0.23 0.13 -0.00 -0.13 0.21 -0.00 9 6 -0.26 0.15 0.00 -0.05 -0.14 0.00 -0.19 0.05 -0.00 10 6 -0.28 -0.03 -0.00 0.10 -0.14 -0.00 -0.07 -0.08 0.00 11 6 0.00 -0.14 0.00 0.30 0.02 0.00 0.32 0.02 -0.00 12 6 0.13 -0.08 -0.00 0.23 0.19 0.00 0.23 0.20 -0.00 13 6 0.23 0.19 0.00 -0.05 0.14 -0.00 -0.15 -0.04 0.00 14 6 0.07 0.29 0.00 -0.14 0.02 0.00 -0.12 -0.22 -0.00 15 6 -0.12 0.12 -0.00 -0.07 -0.27 -0.00 0.05 -0.19 -0.00 16 6 -0.14 -0.02 0.00 0.11 -0.28 0.00 0.11 -0.02 0.00 17 6 0.09 -0.25 -0.00 0.19 -0.06 0.00 -0.17 0.27 -0.00 18 6 0.24 -0.16 0.00 0.14 0.08 -0.00 -0.29 0.10 -0.00 37 38 39 ?A ?A ?A Frequencies -- 1273.8016 1514.5038 1514.5038 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 11.4719 16.2171 16.2171 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.04 -0.00 -0.18 0.03 0.00 -0.26 0.11 0.00 2 6 0.19 0.12 0.00 -0.09 -0.07 -0.00 -0.30 -0.09 0.00 3 6 -0.26 -0.06 -0.00 0.24 0.12 -0.00 0.20 0.05 0.00 4 6 -0.19 -0.25 0.00 0.08 0.19 0.00 0.16 0.21 -0.00 5 6 0.07 -0.07 0.00 -0.14 -0.28 0.00 -0.08 -0.07 -0.00 6 6 0.07 0.11 -0.00 0.06 -0.28 0.00 -0.01 -0.18 0.00 7 6 -0.11 0.27 -0.00 -0.07 0.32 -0.00 0.04 -0.01 0.00 8 6 -0.20 0.10 0.00 -0.25 0.21 -0.00 -0.03 0.07 -0.00 9 6 0.18 -0.19 -0.00 0.23 -0.20 0.00 -0.12 0.05 -0.00 10 6 0.31 -0.04 0.00 0.33 -0.02 0.00 -0.05 -0.03 0.00 11 6 0.03 0.09 0.00 -0.24 0.02 0.00 0.23 0.03 0.00 12 6 -0.13 0.01 -0.00 -0.24 -0.17 -0.00 0.10 0.12 -0.00 13 6 -0.18 -0.23 -0.00 0.13 0.08 -0.00 -0.21 -0.21 -0.00 14 6 0.01 -0.22 0.00 0.07 0.21 0.00 -0.03 -0.25 0.00 15 6 0.08 0.25 -0.00 -0.04 -0.03 0.00 0.04 0.33 0.00 16 6 -0.12 0.29 0.00 0.03 -0.12 -0.00 -0.16 0.27 0.00 17 6 -0.09 -0.02 0.00 0.07 -0.04 -0.00 0.16 -0.28 -0.00 18 6 0.06 -0.12 -0.00 0.01 0.04 0.00 0.31 -0.12 -0.00 40 41 42 ?A ?A ?A Frequencies -- 1910.7501 2139.3888 2139.3888 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 25.8130 32.3602 32.3602 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 -0.00 -0.09 0.02 -0.00 -0.32 0.00 0.00 2 6 -0.24 -0.02 0.00 -0.01 -0.01 -0.00 0.33 0.01 -0.00 3 6 0.19 0.14 -0.00 0.16 0.11 0.00 0.21 0.18 -0.00 4 6 -0.17 -0.16 0.00 -0.09 -0.06 0.00 -0.23 -0.21 0.00 5 6 0.06 0.23 -0.00 -0.06 -0.27 0.00 -0.02 -0.19 0.00 6 6 -0.02 -0.23 0.00 0.04 0.21 -0.00 0.03 0.26 -0.00 7 6 -0.10 0.21 -0.00 -0.15 0.28 -0.00 -0.05 0.07 -0.00 8 6 0.13 -0.19 0.00 0.14 -0.25 0.00 0.10 -0.14 -0.00 9 6 -0.21 0.10 -0.00 0.31 -0.12 0.00 -0.03 0.03 0.00 10 6 0.23 -0.06 0.00 -0.31 0.11 -0.00 -0.07 0.01 0.00 11 6 -0.23 -0.06 -0.00 -0.28 -0.10 -0.00 0.14 0.03 -0.00 12 6 0.21 0.10 0.00 0.31 0.12 0.00 -0.05 -0.01 -0.00 13 6 -0.13 -0.19 -0.00 0.11 0.20 0.00 -0.13 -0.20 -0.00 14 6 0.10 0.21 0.00 -0.13 -0.26 -0.00 0.09 0.14 0.00 15 6 0.02 -0.23 -0.00 0.03 -0.13 -0.00 -0.04 0.30 0.00 16 6 -0.06 0.23 0.00 -0.05 0.21 0.00 0.04 -0.25 -0.00 17 6 0.17 -0.16 -0.00 -0.03 0.01 0.00 0.25 -0.22 -0.00 18 6 -0.19 0.14 0.00 0.10 -0.06 0.00 -0.24 0.20 0.00 43 44 45 ?A ?A ?A Frequencies -- 2237.0338 2237.0338 2245.7985 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 35.3815 35.3815 35.6593 IR Inten -- 51.1467 51.1613 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 -0.30 0.03 0.00 0.33 -0.03 0.00 2 6 0.08 0.01 -0.00 0.32 0.03 -0.00 -0.26 -0.01 -0.00 3 6 0.07 0.05 -0.00 -0.27 -0.18 0.00 -0.16 -0.13 0.00 4 6 -0.10 -0.11 0.00 0.21 0.21 -0.00 0.21 0.22 0.00 5 6 0.07 0.26 -0.00 -0.06 -0.19 0.00 -0.05 -0.11 -0.00 6 6 -0.02 -0.30 0.00 0.01 0.13 -0.00 0.01 -0.04 -0.00 7 6 -0.14 0.30 -0.00 -0.01 0.02 -0.00 -0.14 0.30 0.00 8 6 0.19 -0.26 0.00 0.06 -0.07 0.00 0.14 -0.23 -0.00 9 6 -0.21 0.11 -0.00 -0.21 0.10 -0.00 0.20 -0.07 0.00 10 6 0.18 -0.05 0.00 0.27 -0.07 0.00 -0.30 0.08 0.00 11 6 -0.03 -0.01 -0.00 -0.32 -0.08 -0.00 0.12 0.02 -0.00 12 6 -0.03 -0.02 -0.00 0.30 0.14 0.00 0.03 0.03 -0.00 13 6 0.11 0.15 0.00 -0.16 -0.22 -0.00 -0.19 -0.27 0.00 14 6 -0.10 -0.22 -0.00 0.10 0.21 0.00 0.13 0.23 -0.00 15 6 -0.02 0.32 0.00 0.00 -0.09 -0.00 -0.04 0.21 0.00 16 6 0.09 -0.32 -0.00 -0.00 0.02 0.00 0.08 -0.30 0.00 17 6 -0.21 0.22 0.00 -0.10 0.10 0.00 -0.07 0.10 -0.00 18 6 0.22 -0.15 -0.00 0.16 -0.11 -0.00 -0.05 0.01 -0.00 46 47 48 ?A ?A ?A Frequencies -- 2245.7985 2303.8952 2303.8952 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 35.6593 37.5281 37.5281 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.00 -0.03 0.01 0.00 0.33 -0.03 -0.00 2 6 -0.20 -0.03 -0.00 -0.10 -0.02 0.00 -0.32 -0.03 0.00 3 6 0.22 0.14 0.00 0.26 0.18 -0.00 0.08 0.04 -0.00 4 6 -0.10 -0.08 0.00 -0.23 -0.23 0.00 0.03 0.04 -0.00 5 6 -0.07 -0.30 -0.00 0.05 0.13 -0.00 -0.08 -0.29 0.00 6 6 0.04 0.33 0.00 -0.01 -0.01 -0.00 0.02 0.33 -0.00 7 6 -0.04 0.04 -0.00 0.12 -0.25 0.00 0.07 -0.18 0.00 8 6 0.13 -0.16 -0.00 -0.19 0.26 -0.00 -0.03 0.06 0.00 9 6 -0.23 0.12 0.00 0.21 -0.11 0.00 -0.22 0.10 -0.00 10 6 0.12 -0.05 0.00 -0.12 0.04 -0.00 0.30 -0.07 0.00 11 6 0.30 0.09 -0.00 -0.18 -0.06 -0.00 -0.27 -0.06 -0.00 12 6 -0.30 -0.13 0.00 0.25 0.13 0.00 0.16 0.07 0.00 13 6 -0.01 -0.05 -0.00 -0.18 -0.24 -0.00 0.07 0.12 0.00 14 6 0.07 0.19 -0.00 0.10 0.20 0.00 -0.10 -0.23 -0.00 15 6 0.01 -0.26 0.00 -0.02 0.09 0.00 -0.02 0.32 0.00 16 6 -0.01 0.13 0.00 0.06 -0.20 -0.00 0.06 -0.25 -0.00 17 6 -0.23 0.21 -0.00 -0.23 0.24 0.00 0.03 -0.01 0.00 18 6 0.27 -0.19 0.00 0.24 -0.17 -0.00 -0.14 0.08 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 -- 5258.626645258.62664********** X 0.98822 0.15303 0.00000 Y -0.15303 0.98822 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 18. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01647 0.01647 0.00824 Rotational constants (GHZ): 0.34320 0.34320 0.17160 Zero-point vibrational energy 235800.8 (Joules/Mol) 56.35774 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.47 85.47 109.52 109.52 232.30 (Kelvin) 232.30 255.55 255.55 406.66 406.66 423.08 423.08 455.98 572.59 572.59 588.07 588.07 622.21 671.90 685.06 685.06 697.01 697.01 710.52 710.52 738.57 738.57 751.54 751.54 755.46 755.46 885.51 885.51 1359.34 1359.34 1832.72 1832.72 2179.03 2179.03 2749.14 3078.10 3078.10 3218.59 3218.59 3231.20 3231.20 3314.79 3314.79 Zero-point correction= 0.089812 (Hartree/Particle) Thermal correction to Energy= 0.105273 Thermal correction to Enthalpy= 0.106218 Thermal correction to Gibbs Free Energy= 0.049831 Sum of electronic and zero-point Energies= -685.163627 Sum of electronic and thermal Energies= -685.148165 Sum of electronic and thermal Enthalpies= -685.147221 Sum of electronic and thermal Free Energies= -685.203608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.060 56.692 118.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.014 Rotational 0.889 2.981 28.286 Vibrational 64.283 50.730 48.376 Vibration 1 0.597 1.974 4.477 Vibration 2 0.597 1.974 4.477 Vibration 3 0.599 1.965 3.989 Vibration 4 0.599 1.965 3.989 Vibration 5 0.622 1.890 2.533 Vibration 6 0.622 1.890 2.533 Vibration 7 0.628 1.870 2.353 Vibration 8 0.628 1.870 2.353 Vibration 9 0.682 1.706 1.518 Vibration 10 0.682 1.706 1.518 Vibration 11 0.689 1.685 1.450 Vibration 12 0.689 1.685 1.450 Vibration 13 0.704 1.641 1.326 Vibration 14 0.764 1.474 0.970 Vibration 15 0.764 1.474 0.970 Vibration 16 0.773 1.451 0.931 Vibration 17 0.773 1.451 0.931 Vibration 18 0.793 1.400 0.851 Vibration 19 0.824 1.323 0.746 Vibration 20 0.833 1.303 0.721 Vibration 21 0.833 1.303 0.721 Vibration 22 0.841 1.285 0.698 Vibration 23 0.841 1.285 0.698 Vibration 24 0.849 1.264 0.674 Vibration 25 0.849 1.264 0.674 Vibration 26 0.868 1.220 0.626 Vibration 27 0.868 1.220 0.626 Vibration 28 0.877 1.201 0.605 Vibration 29 0.877 1.201 0.605 Vibration 30 0.880 1.194 0.598 Vibration 31 0.880 1.194 0.598 Vibration 32 0.975 0.999 0.424 Vibration 33 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.120067D-22 -22.920576 -52.776578 Total V=0 0.245433D+19 18.389933 42.344385 Vib (Bot) 0.283722D-36 -36.547108 -84.152825 Vib (Bot) 1 0.347627D+01 0.541113 1.245959 Vib (Bot) 2 0.347627D+01 0.541113 1.245959 Vib (Bot) 3 0.270714D+01 0.432511 0.995893 Vib (Bot) 4 0.270714D+01 0.432511 0.995893 Vib (Bot) 5 0.125159D+01 0.097461 0.224413 Vib (Bot) 6 0.125159D+01 0.097461 0.224413 Vib (Bot) 7 0.113176D+01 0.053754 0.123773 Vib (Bot) 8 0.113176D+01 0.053754 0.123773 Vib (Bot) 9 0.679278D+00 -0.167952 -0.386725 Vib (Bot) 10 0.679278D+00 -0.167952 -0.386725 Vib (Bot) 11 0.648878D+00 -0.187837 -0.432511 Vib (Bot) 12 0.648878D+00 -0.187837 -0.432511 Vib (Bot) 13 0.594238D+00 -0.226040 -0.520476 Vib (Bot) 14 0.448523D+00 -0.348215 -0.801795 Vib (Bot) 15 0.448523D+00 -0.348215 -0.801795 Vib (Bot) 16 0.433268D+00 -0.363244 -0.836400 Vib (Bot) 17 0.433268D+00 -0.363244 -0.836400 Vib (Bot) 18 0.402130D+00 -0.395634 -0.910981 Vib (Bot) 19 0.362105D+00 -0.441166 -1.015822 Vib (Bot) 20 0.352418D+00 -0.452943 -1.042939 Vib (Bot) 21 0.352418D+00 -0.452943 -1.042939 Vib (Bot) 22 0.343910D+00 -0.463555 -1.067374 Vib (Bot) 23 0.343910D+00 -0.463555 -1.067374 Vib (Bot) 24 0.334626D+00 -0.475440 -1.094741 Vib (Bot) 25 0.334626D+00 -0.475440 -1.094741 Vib (Bot) 26 0.316360D+00 -0.499818 -1.150873 Vib (Bot) 27 0.316360D+00 -0.499818 -1.150873 Vib (Bot) 28 0.308349D+00 -0.510958 -1.176524 Vib (Bot) 29 0.308349D+00 -0.510958 -1.176524 Vib (Bot) 30 0.305982D+00 -0.514304 -1.184229 Vib (Bot) 31 0.305982D+00 -0.514304 -1.184229 Vib (Bot) 32 0.238748D+00 -0.622060 -1.432346 Vib (Bot) 33 0.238748D+00 -0.622060 -1.432346 Vib (V=0) 0.579965D+05 4.763402 10.968138 Vib (V=0) 1 0.401204D+01 0.603365 1.389300 Vib (V=0) 2 0.401204D+01 0.603365 1.389300 Vib (V=0) 3 0.325293D+01 0.512274 1.179555 Vib (V=0) 4 0.325293D+01 0.512274 1.179555 Vib (V=0) 5 0.184777D+01 0.266647 0.613977 Vib (V=0) 6 0.184777D+01 0.266647 0.613977 Vib (V=0) 7 0.173729D+01 0.239872 0.552325 Vib (V=0) 8 0.173729D+01 0.239872 0.552325 Vib (V=0) 9 0.134346D+01 0.128224 0.295246 Vib (V=0) 10 0.134346D+01 0.128224 0.295246 Vib (V=0) 11 0.131917D+01 0.120301 0.277004 Vib (V=0) 12 0.131917D+01 0.120301 0.277004 Vib (V=0) 13 0.127661D+01 0.106057 0.244206 Vib (V=0) 14 0.117169D+01 0.068814 0.158451 Vib (V=0) 15 0.117169D+01 0.068814 0.158451 Vib (V=0) 16 0.116160D+01 0.065058 0.149802 Vib (V=0) 17 0.116160D+01 0.065058 0.149802 Vib (V=0) 18 0.114165D+01 0.057531 0.132470 Vib (V=0) 19 0.111735D+01 0.048189 0.110959 Vib (V=0) 20 0.111172D+01 0.045994 0.105906 Vib (V=0) 21 0.111172D+01 0.045994 0.105906 Vib (V=0) 22 0.110686D+01 0.044091 0.101524 Vib (V=0) 23 0.110686D+01 0.044091 0.101524 Vib (V=0) 24 0.110164D+01 0.042041 0.096803 Vib (V=0) 25 0.110164D+01 0.042041 0.096803 Vib (V=0) 26 0.109168D+01 0.038095 0.087717 Vib (V=0) 27 0.109168D+01 0.038095 0.087717 Vib (V=0) 28 0.108743D+01 0.036403 0.083821 Vib (V=0) 29 0.108743D+01 0.036403 0.083821 Vib (V=0) 30 0.108620D+01 0.035908 0.082681 Vib (V=0) 31 0.108620D+01 0.035908 0.082681 Vib (V=0) 32 0.105408D+01 0.022872 0.052665 Vib (V=0) 33 0.105408D+01 0.022872 0.052665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124777D+09 8.096135 18.642039 Rotational 0.339154D+06 5.530397 12.734209 wb97xd/def-TZVP opted IR Spectrum 2 22 2 1 1 1 3 22 1 9 5 2 9 6 5554444 443 322 11 0 43 3 1 1 7 4 1 2219876 309 198 76 75 4 67 9 1 5 4 5 5 5234467 298 743 81 69 X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463552 0.000094768 0.000000000 2 6 0.000463552 0.000094768 -0.000000000 3 6 -0.000416017 -0.000225369 -0.000000000 4 6 0.000294186 0.000370561 0.000000000 5 6 -0.000173823 -0.000440053 0.000000000 6 6 -0.000012833 0.000472966 -0.000000000 7 6 0.000149705 -0.000448831 -0.000000000 8 6 -0.000313847 0.000354064 0.000000000 9 6 0.000403184 -0.000247596 0.000000000 10 6 -0.000468009 0.000069492 -0.000000000 11 6 0.000468009 0.000069492 -0.000000000 12 6 -0.000403184 -0.000247596 0.000000000 13 6 0.000313847 0.000354064 0.000000000 14 6 -0.000149705 -0.000448831 -0.000000000 15 6 0.000012833 0.000472966 0.000000000 16 6 0.000173823 -0.000440053 0.000000000 17 6 -0.000294186 0.000370561 -0.000000000 18 6 0.000416017 -0.000225369 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472966 RMS 0.000273167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sat Sep 21 17:27:46 2019, MaxMem= 1342177280 cpu: 6.8 elap: 0.2 (Enter /sob/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000277082 RMS 0.000140271 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 --- 0.00113 0.00155 0.00155 0.00206 0.00206 Eigenvalues --- 0.00285 0.00285 0.00408 0.00408 0.00760 Eigenvalues --- 0.00760 0.01309 0.01309 0.01720 0.03243 Eigenvalues --- 0.03243 0.04440 0.04440 0.05672 0.05672 Eigenvalues --- 0.06591 0.06591 0.07246 0.07246 0.09480 Eigenvalues --- 0.09480 0.10039 0.10039 0.10361 0.10361 Eigenvalues --- 0.32319 0.46192 0.46192 0.52046 0.52046 Eigenvalues --- 0.54777 0.54777 0.55914 0.55914 0.93114 Eigenvalues --- 0.94314 0.94314 0.99279 0.99279 1.01346 Eigenvalues --- 1.01346 1.02345 1.02345 Angle between quadratic step and forces= 9.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.54D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 4.99D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R2 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R3 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R4 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R5 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R6 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R7 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R8 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R9 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R10 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R11 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R12 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R13 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R14 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R15 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R16 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 R17 2.53979 0.00028 0.00000 0.00092 0.00092 2.54071 R18 2.30683 -0.00020 0.00000 -0.00046 -0.00046 2.30637 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 0.000277 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.569891D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2207 -DE/DX = -0.0002 ! ! R2 R(1,18) 1.344 -DE/DX = 0.0003 ! ! R3 R(2,3) 1.344 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.2207 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.344 -DE/DX = 0.0003 ! ! R6 R(5,6) 1.2207 -DE/DX = -0.0002 ! ! R7 R(6,7) 1.344 -DE/DX = 0.0003 ! ! R8 R(7,8) 1.2207 -DE/DX = -0.0002 ! ! R9 R(8,9) 1.344 -DE/DX = 0.0003 ! ! R10 R(9,10) 1.2207 -DE/DX = -0.0002 ! ! R11 R(10,11) 1.344 -DE/DX = 0.0003 ! ! R12 R(11,12) 1.2207 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.344 -DE/DX = 0.0003 ! ! R14 R(13,14) 1.2207 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.344 -DE/DX = 0.0003 ! ! R16 R(15,16) 1.2207 -DE/DX = -0.0002 ! ! R17 R(16,17) 1.344 -DE/DX = 0.0003 ! ! R18 R(17,18) 1.2207 -DE/DX = -0.0002 ! ! A1 A(2,1,18) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,3) 160.0 -DE/DX = 0.0 ! ! A3 A(2,3,4) 160.0 -DE/DX = 0.0 ! ! A4 A(3,4,5) 160.0 -DE/DX = 0.0 ! ! A5 A(4,5,6) 160.0 -DE/DX = 0.0 ! ! A6 A(5,6,7) 160.0 -DE/DX = 0.0 ! ! A7 A(6,7,8) 160.0 -DE/DX = 0.0 ! ! A8 A(7,8,9) 160.0 -DE/DX = 0.0 ! ! A9 A(8,9,10) 160.0 -DE/DX = 0.0 ! ! A10 A(9,10,11) 160.0 -DE/DX = 0.0 ! ! A11 A(10,11,12) 160.0 -DE/DX = 0.0 ! ! A12 A(11,12,13) 160.0 -DE/DX = 0.0 ! ! A13 A(12,13,14) 160.0 -DE/DX = 0.0 ! ! A14 A(13,14,15) 160.0 -DE/DX = 0.0 ! ! A15 A(14,15,16) 160.0 -DE/DX = 0.0 ! ! A16 A(15,16,17) 160.0 -DE/DX = 0.0 ! ! A17 A(16,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(1,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,18,17) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D9 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D10 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D11 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D12 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D13 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D14 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D15 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D16 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D17 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D18 D(16,17,18,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 21 17:27:47 2019, MaxMem= 1342177280 cpu: 6.7 elap: 0.2 (Enter /sob/g16/l9999.exe) 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 0.282081D+03 0.418001D+02 0.465089D+02 aniso 0.298673D+03 0.442587D+02 0.492445D+02 xx 0.381651D+03 0.565548D+02 0.629257D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.381626D+03 0.565512D+02 0.629216D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.829658D+02 0.122943D+02 0.136792D+02 ---------------------------------------------------------------------- 1\1\GINC-LOCALHOST\Freq\RwB97XD\def2TZVP\C18\ROOT\21-Sep-2019\0\\#P Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq\\wb97 xd/def-TZVP opted\\0,1\C,0.6103612345,3.6417473165,0.\C,-0.6103612345, 3.6417473165,0.\C,-1.8733062921,3.1820729081,0.\C,-2.8084339561,2.3974 076301,0.\C,-3.4804329852,1.2334711691,0.\C,-3.6924092173,0.0312942173 ,0.\C,-3.4590264038,-1.2922854903,0.\C,-2.8486651692,-2.3494621595,0.\ C,-1.8191029253,-3.2133674587,0.\C,-0.6719990291,-3.6308791325,0.\C,0. 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THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 4 hours 29 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 30.5 seconds. File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 21 17:27:47 2019.