Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/664020/Gau-12483.inp" -scrdir="/scratch/webmo-13362/664020/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12484. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Nov-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; -------------------- C5H6 cyclopentadiene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.50632 B2 1.34121 B3 1.34155 B4 1.34121 B5 1.10301 B6 1.10264 B7 1.10264 B8 1.10301 B9 1.11462 B10 1.11462 A1 112.65999 A2 109.45259 A3 109.45259 A4 124.66219 A5 125.27641 A6 125.27641 A7 124.66219 A8 112.05422 A9 112.05422 D1 0. D2 0. D3 180. D4 -180. D5 -180. D6 180. D7 116.62606 D8 -116.62606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 estimate D2E/DX2 ! ! R2 R(1,5) 1.5063 estimate D2E/DX2 ! ! R3 R(1,10) 1.1146 estimate D2E/DX2 ! ! R4 R(1,11) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.3412 estimate D2E/DX2 ! ! R6 R(2,9) 1.103 estimate D2E/DX2 ! ! R7 R(3,4) 1.3416 estimate D2E/DX2 ! ! R8 R(3,8) 1.1026 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,7) 1.1026 estimate D2E/DX2 ! ! R11 R(5,6) 1.103 estimate D2E/DX2 ! ! A1 A(2,1,5) 95.7749 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.0542 estimate D2E/DX2 ! ! A3 A(2,1,11) 112.0542 estimate D2E/DX2 ! ! A4 A(5,1,10) 112.0542 estimate D2E/DX2 ! ! A5 A(5,1,11) 112.0542 estimate D2E/DX2 ! ! A6 A(10,1,11) 111.8979 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.66 estimate D2E/DX2 ! ! A8 A(1,2,9) 122.6778 estimate D2E/DX2 ! ! A9 A(3,2,9) 124.6622 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4526 estimate D2E/DX2 ! ! A11 A(2,3,8) 125.271 estimate D2E/DX2 ! ! A12 A(4,3,8) 125.2764 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4526 estimate D2E/DX2 ! ! A14 A(3,4,7) 125.2764 estimate D2E/DX2 ! ! A15 A(5,4,7) 125.271 estimate D2E/DX2 ! ! A16 A(1,5,4) 112.66 estimate D2E/DX2 ! ! A17 A(1,5,6) 122.6778 estimate D2E/DX2 ! ! A18 A(4,5,6) 124.6622 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 116.6261 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -63.3739 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -116.6261 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 63.3739 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,5,4) -116.6261 estimate D2E/DX2 ! ! D10 D(10,1,5,6) 63.3739 estimate D2E/DX2 ! ! D11 D(11,1,5,4) 116.6261 estimate D2E/DX2 ! ! D12 D(11,1,5,6) -63.3739 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D23 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 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= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506324 3 6 0 1.237678 0.000000 2.023040 4 6 0 2.137308 0.000000 1.027840 5 6 0 1.498679 0.000000 -0.151566 6 1 0 1.997770 0.000000 -1.135202 7 1 0 3.232113 0.000000 1.159088 8 1 0 1.478420 0.000000 3.099083 9 1 0 -0.928425 0.000000 2.101855 10 1 0 -0.462983 -0.923506 -0.418521 11 1 0 -0.462983 0.923506 -0.418521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506324 0.000000 3 C 2.371611 1.341210 0.000000 4 C 2.371611 2.190213 1.341551 0.000000 5 C 1.506324 2.234868 2.190213 1.341210 0.000000 6 H 2.297775 3.311909 3.248420 2.167537 1.103010 7 H 3.433663 3.250712 2.173519 1.102644 2.173156 8 H 3.433663 2.173156 1.102644 2.173519 3.250712 9 H 2.297775 1.103010 2.167537 3.248420 3.311909 10 H 1.114619 2.184547 3.115499 3.115499 2.184547 11 H 1.114619 2.184547 3.115499 3.115499 2.184547 6 7 8 9 10 6 H 0.000000 7 H 2.605258 0.000000 8 H 4.266016 2.615152 0.000000 9 H 4.363617 4.266016 2.605258 0.000000 10 H 2.724297 4.122554 4.122554 2.724297 0.000000 11 H 2.724297 4.122554 4.122554 2.724297 1.847011 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 1.276721 2 6 0 0.000000 1.117434 0.266597 3 6 0 0.000000 0.670775 -0.998054 4 6 0 -0.000000 -0.670775 -0.998054 5 6 0 -0.000000 -1.117434 0.266597 6 1 0 -0.000000 -2.181809 0.555972 7 1 0 0.000000 -1.307576 -1.898225 8 1 0 0.000000 1.307576 -1.898225 9 1 0 0.000000 2.181809 0.555972 10 1 0 0.923506 -0.000000 1.900831 11 1 0 -0.923506 0.000000 1.900831 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1015366 8.1457652 4.4280777 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 158.7575002231 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.32D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -194.081299417 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19326 -10.17506 -10.17505 -10.16976 -10.16896 Alpha occ. eigenvalues -- -0.86644 -0.71193 -0.68715 -0.55192 -0.51281 Alpha occ. eigenvalues -- -0.50901 -0.43935 -0.37712 -0.37426 -0.36766 Alpha occ. eigenvalues -- -0.33794 -0.31346 -0.20084 Alpha virt. eigenvalues -- -0.01871 0.10548 0.11004 0.13424 0.16947 Alpha virt. eigenvalues -- 0.17301 0.17524 0.17552 0.22149 0.24902 Alpha virt. eigenvalues -- 0.33085 0.36765 0.47539 0.53788 0.54736 Alpha virt. eigenvalues -- 0.57319 0.59169 0.60139 0.61013 0.64710 Alpha virt. eigenvalues -- 0.65844 0.66198 0.69384 0.75611 0.76503 Alpha virt. eigenvalues -- 0.80062 0.83415 0.85123 0.85987 0.88223 Alpha virt. eigenvalues -- 0.89755 0.92777 0.95468 1.04777 1.18588 Alpha virt. eigenvalues -- 1.20183 1.25483 1.38956 1.40211 1.45972 Alpha virt. eigenvalues -- 1.46919 1.47748 1.58185 1.69155 1.86418 Alpha virt. eigenvalues -- 1.88285 1.92853 1.96141 2.03723 2.10010 Alpha virt. eigenvalues -- 2.13380 2.24020 2.28712 2.28941 2.35556 Alpha virt. eigenvalues -- 2.37514 2.49099 2.56538 2.62810 2.64737 Alpha virt. eigenvalues -- 2.71198 2.77694 2.98166 3.11313 4.11657 Alpha virt. eigenvalues -- 4.16658 4.18339 4.46781 4.49062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108011 0.377763 -0.066735 -0.066735 0.377763 -0.051841 2 C 0.377763 5.008304 0.665378 -0.040687 -0.131864 0.005937 3 C -0.066735 0.665378 4.803024 0.450969 -0.040687 0.007928 4 C -0.066735 -0.040687 0.450969 4.803024 0.665378 -0.040061 5 C 0.377763 -0.131864 -0.040687 0.665378 5.008304 0.357661 6 H -0.051841 0.005937 0.007928 -0.040061 0.357661 0.609130 7 H 0.007794 0.007099 -0.054857 0.362844 -0.051489 -0.004516 8 H 0.007794 -0.051489 0.362844 -0.054857 0.007099 -0.000213 9 H -0.051841 0.357661 -0.040061 0.007928 0.005937 -0.000170 10 H 0.351359 -0.022988 0.000534 0.000534 -0.022988 0.000222 11 H 0.351359 -0.022988 0.000534 0.000534 -0.022988 0.000222 7 8 9 10 11 1 C 0.007794 0.007794 -0.051841 0.351359 0.351359 2 C 0.007099 -0.051489 0.357661 -0.022988 -0.022988 3 C -0.054857 0.362844 -0.040061 0.000534 0.000534 4 C 0.362844 -0.054857 0.007928 0.000534 0.000534 5 C -0.051489 0.007099 0.005937 -0.022988 -0.022988 6 H -0.004516 -0.000213 -0.000170 0.000222 0.000222 7 H 0.614326 -0.003914 -0.000213 -0.000139 -0.000139 8 H -0.003914 0.614326 -0.004516 -0.000139 -0.000139 9 H -0.000213 -0.004516 0.609130 0.000222 0.000222 10 H -0.000139 -0.000139 0.000222 0.544645 -0.025696 11 H -0.000139 -0.000139 0.000222 -0.025696 0.544645 Mulliken charges: 1 1 C -0.344690 2 C -0.152125 3 C -0.088870 4 C -0.088870 5 C -0.152125 6 H 0.115701 7 H 0.123205 8 H 0.123205 9 H 0.115701 10 H 0.174434 11 H 0.174434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004178 2 C -0.036424 3 C 0.034335 4 C 0.034335 5 C -0.036424 Electronic spatial extent (au): = 324.5767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3968 Tot= 0.3968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6466 YY= -29.2654 ZZ= -26.6235 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4681 YY= -0.0869 ZZ= 2.5549 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.8108 XYY= 0.0000 XXY= -0.0000 XXZ= 2.6392 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6197 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5886 YYYY= -182.8545 ZZZZ= -199.6552 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.1252 XXZZ= -39.7968 YYZZ= -64.0370 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.587575002231D+02 E-N=-7.667397768881D+02 KE= 1.924193876768D+02 Symmetry A1 KE= 1.114479761445D+02 Symmetry A2 KE= 2.360431152296D+00 Symmetry B1 KE= 3.917488093918D+00 Symmetry B2 KE= 7.469349228608D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021112554 0.000000000 0.019085073 2 6 -0.054683245 -0.000000000 0.023388656 3 6 -0.058975649 -0.000000000 0.088803719 4 6 0.082418927 -0.000000000 -0.067611747 5 6 0.017767748 -0.000000000 -0.056759084 6 1 -0.004734585 0.000000000 0.009234432 7 1 -0.010459403 0.000000000 -0.003343182 8 1 -0.004378637 0.000000000 -0.010069931 9 1 0.008711175 0.000000000 -0.005639723 10 1 0.001610558 0.011811150 0.001455893 11 1 0.001610558 -0.011811150 0.001455893 ------------------------------------------------------------------- Cartesian Forces: Max 0.088803719 RMS 0.030825991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113775620 RMS 0.018530958 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01036 0.01490 0.01622 0.02525 0.02864 Eigenvalues --- 0.02865 0.06328 0.07325 0.07686 0.08533 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21919 Eigenvalues --- 0.22000 0.30610 0.30682 0.32116 0.32116 Eigenvalues --- 0.33351 0.33351 0.33391 0.33391 0.51393 Eigenvalues --- 0.53289 0.56921 RFO step: Lambda=-3.97454038D-02 EMin= 1.03562867D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.05248019 RMS(Int)= 0.00140570 Iteration 2 RMS(Cart)= 0.00150913 RMS(Int)= 0.00062335 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00062334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062334 ClnCor: largest displacement from symmetrization is 3.74D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84654 0.01208 0.00000 0.01886 0.01965 2.86619 R2 2.84654 0.01208 0.00000 0.01886 0.01965 2.86619 R3 2.10632 -0.01100 0.00000 -0.03003 -0.03003 2.07629 R4 2.10632 -0.01100 0.00000 -0.03003 -0.03003 2.07629 R5 2.53452 0.00976 0.00000 0.01960 0.01925 2.55377 R6 2.08439 -0.01038 0.00000 -0.02739 -0.02739 2.05700 R7 2.53516 0.11378 0.00000 0.19572 0.19471 2.72987 R8 2.08370 -0.01078 0.00000 -0.02843 -0.02843 2.05527 R9 2.53452 0.00976 0.00000 0.01960 0.01925 2.55377 R10 2.08370 -0.01078 0.00000 -0.02843 -0.02843 2.05527 R11 2.08439 -0.01038 0.00000 -0.02739 -0.02739 2.05700 A1 1.67159 0.04514 0.00000 0.13728 0.13814 1.80972 A2 1.95572 -0.01074 0.00000 -0.01902 -0.02070 1.93501 A3 1.95572 -0.01074 0.00000 -0.01902 -0.02070 1.93501 A4 1.95572 -0.01074 0.00000 -0.01902 -0.02070 1.93501 A5 1.95572 -0.01074 0.00000 -0.01902 -0.02070 1.93501 A6 1.95299 0.00209 0.00000 -0.03918 -0.04051 1.91248 A7 1.96629 -0.01918 0.00000 -0.08564 -0.08505 1.88123 A8 2.14113 0.00954 0.00000 0.04260 0.04230 2.18343 A9 2.17577 0.00964 0.00000 0.04305 0.04275 2.21852 A10 1.91031 -0.00339 0.00000 0.01700 0.01599 1.92630 A11 2.18639 -0.00047 0.00000 -0.01916 -0.01865 2.16774 A12 2.18649 0.00386 0.00000 0.00216 0.00267 2.18915 A13 1.91031 -0.00339 0.00000 0.01700 0.01599 1.92630 A14 2.18649 0.00386 0.00000 0.00216 0.00267 2.18915 A15 2.18639 -0.00047 0.00000 -0.01916 -0.01865 2.16774 A16 1.96629 -0.01918 0.00000 -0.08564 -0.08505 1.88123 A17 2.14113 0.00954 0.00000 0.04260 0.04230 2.18343 A18 2.17577 0.00964 0.00000 0.04305 0.04275 2.21852 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.03551 0.00727 0.00000 0.04178 0.04191 2.07742 D4 -1.10608 0.00727 0.00000 0.04178 0.04191 -1.06417 D5 -2.03551 -0.00727 0.00000 -0.04178 -0.04191 -2.07742 D6 1.10608 -0.00727 0.00000 -0.04178 -0.04191 1.06417 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.03551 -0.00727 0.00000 -0.04178 -0.04191 -2.07742 D10 1.10608 -0.00727 0.00000 -0.04178 -0.04191 1.06417 D11 2.03551 0.00727 0.00000 0.04178 0.04191 2.07742 D12 -1.10608 0.00727 0.00000 0.04178 0.04191 -1.06417 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.113776 0.000450 NO RMS Force 0.018531 0.000300 NO Maximum Displacement 0.120790 0.001800 NO RMS Displacement 0.052566 0.001200 NO Predicted change in Energy=-2.201617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045250 0.000000 0.040905 2 6 0 -0.059422 -0.000000 1.554010 3 6 0 1.195818 -0.000000 2.054648 4 6 0 2.164543 -0.000000 0.983012 5 6 0 1.540144 0.000000 -0.215485 6 1 0 2.006522 0.000000 -1.199029 7 1 0 3.244752 -0.000000 1.109590 8 1 0 1.430445 -0.000000 3.116638 9 1 0 -0.991048 -0.000000 2.116985 10 1 0 -0.424713 -0.897693 -0.383927 11 1 0 -0.424713 0.897693 -0.383927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516721 0.000000 3 C 2.319260 1.351395 0.000000 4 C 2.319260 2.296097 1.444587 0.000000 5 C 1.516721 2.385314 2.296097 1.351395 0.000000 6 H 2.320350 3.441998 3.353155 2.187755 1.088516 7 H 3.373262 3.333928 2.256382 1.087600 2.159053 8 H 3.373262 2.159053 1.087600 2.256382 3.333928 9 H 2.320350 1.088516 2.187755 3.353155 3.441998 10 H 1.098727 2.166769 3.062454 3.062454 2.166769 11 H 1.098727 2.166769 3.062454 3.062454 2.166769 6 7 8 9 10 6 H 0.000000 7 H 2.619720 0.000000 8 H 4.353946 2.705541 0.000000 9 H 4.470053 4.353946 2.619720 0.000000 10 H 2.716827 4.062194 4.062194 2.716827 0.000000 11 H 2.716827 4.062194 4.062194 2.716827 1.795385 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.218095 2 6 0 0.000000 1.192657 0.281072 3 6 0 -0.000000 0.722293 -0.985824 4 6 0 -0.000000 -0.722293 -0.985824 5 6 0 -0.000000 -1.192657 0.281072 6 1 0 -0.000000 -2.235026 0.594653 7 1 0 -0.000000 -1.352771 -1.872036 8 1 0 0.000000 1.352771 -1.872036 9 1 0 0.000000 2.235026 0.594653 10 1 0 0.897693 -0.000000 1.851615 11 1 0 -0.897693 0.000000 1.851615 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5199133 8.1458707 4.2788883 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4467600482 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.64D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -194.099833565 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004086543 0.000000000 0.003694104 2 6 0.005194097 -0.000000000 -0.006197676 3 6 -0.012399906 -0.000000000 0.015812443 4 6 0.014484520 -0.000000000 -0.013928018 5 6 -0.005643594 -0.000000000 0.005791345 6 1 -0.002558764 0.000000000 0.002859203 7 1 -0.001287821 0.000000000 0.002716820 8 1 0.002573452 0.000000000 -0.001554651 9 1 0.002587230 0.000000000 -0.002833470 10 1 -0.003517879 0.002338130 -0.003180050 11 1 -0.003517879 -0.002338130 -0.003180050 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812443 RMS 0.005699925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010609087 RMS 0.002849132 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-02 DEPred=-2.20D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6635D-01 Trust test= 8.42D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01504 0.01636 0.02523 0.02864 Eigenvalues --- 0.02865 0.05470 0.07222 0.08562 0.09750 Eigenvalues --- 0.15991 0.16000 0.16000 0.16033 0.22000 Eigenvalues --- 0.26471 0.30367 0.30935 0.32116 0.32444 Eigenvalues --- 0.33002 0.33351 0.33391 0.33538 0.50393 Eigenvalues --- 0.51879 0.56609 RFO step: Lambda=-1.85340595D-03 EMin= 9.85102687D-03 Quartic linear search produced a step of 0.00625. Iteration 1 RMS(Cart)= 0.01502706 RMS(Int)= 0.00013349 Iteration 2 RMS(Cart)= 0.00015512 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 ClnCor: largest displacement from symmetrization is 7.03D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86619 -0.00299 0.00012 -0.01159 -0.01147 2.85472 R2 2.86619 -0.00299 0.00012 -0.01159 -0.01147 2.85472 R3 2.07629 0.00082 -0.00019 0.00138 0.00119 2.07749 R4 2.07629 0.00082 -0.00019 0.00138 0.00119 2.07749 R5 2.55377 -0.00015 0.00012 0.00121 0.00134 2.55510 R6 2.05700 -0.00368 -0.00017 -0.01212 -0.01229 2.04470 R7 2.72987 0.01061 0.00122 0.02847 0.02970 2.75957 R8 2.05527 -0.00096 -0.00018 -0.00401 -0.00418 2.05108 R9 2.55377 -0.00015 0.00012 0.00121 0.00134 2.55510 R10 2.05527 -0.00096 -0.00018 -0.00401 -0.00418 2.05108 R11 2.05700 -0.00368 -0.00017 -0.01212 -0.01229 2.04470 A1 1.80972 -0.00343 0.00086 -0.01263 -0.01179 1.79793 A2 1.93501 0.00195 -0.00013 0.01591 0.01579 1.95080 A3 1.93501 0.00195 -0.00013 0.01591 0.01579 1.95080 A4 1.93501 0.00195 -0.00013 0.01591 0.01579 1.95080 A5 1.93501 0.00195 -0.00013 0.01591 0.01579 1.95080 A6 1.91248 -0.00412 -0.00025 -0.04755 -0.04775 1.86473 A7 1.88123 0.00616 -0.00053 0.02091 0.02038 1.90161 A8 2.18343 -0.00420 0.00026 -0.01741 -0.01715 2.16629 A9 2.21852 -0.00196 0.00027 -0.00349 -0.00323 2.21529 A10 1.92630 -0.00444 0.00010 -0.01460 -0.01448 1.91182 A11 2.16774 0.00515 -0.00012 0.02507 0.02495 2.19269 A12 2.18915 -0.00070 0.00002 -0.01048 -0.01047 2.17868 A13 1.92630 -0.00444 0.00010 -0.01460 -0.01448 1.91182 A14 2.18915 -0.00070 0.00002 -0.01048 -0.01047 2.17868 A15 2.16774 0.00515 -0.00012 0.02507 0.02495 2.19269 A16 1.88123 0.00616 -0.00053 0.02091 0.02038 1.90161 A17 2.18343 -0.00420 0.00026 -0.01741 -0.01715 2.16629 A18 2.21852 -0.00196 0.00027 -0.00349 -0.00323 2.21529 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.07742 0.00128 0.00026 0.01931 0.01958 2.09700 D4 -1.06417 0.00128 0.00026 0.01931 0.01958 -1.04459 D5 -2.07742 -0.00128 -0.00026 -0.01931 -0.01958 -2.09700 D6 1.06417 -0.00128 -0.00026 -0.01931 -0.01958 1.04459 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.07742 -0.00128 -0.00026 -0.01931 -0.01958 -2.09700 D10 1.06417 -0.00128 -0.00026 -0.01931 -0.01958 1.04459 D11 2.07742 0.00128 0.00026 0.01931 0.01958 2.09700 D12 -1.06417 0.00128 0.00026 0.01931 0.01958 -1.04459 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010609 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.036675 0.001800 NO RMS Displacement 0.014990 0.001200 NO Predicted change in Energy=-9.359348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045118 0.000000 0.040785 2 6 0 -0.050248 -0.000000 1.548422 3 6 0 1.198267 -0.000000 2.067453 4 6 0 2.177530 -0.000000 0.984159 5 6 0 1.535508 0.000000 -0.205795 6 1 0 1.988069 0.000000 -1.188615 7 1 0 3.254158 -0.000000 1.121758 8 1 0 1.443497 -0.000000 3.124772 9 1 0 -0.982544 -0.000000 2.097578 10 1 0 -0.440889 -0.882821 -0.398549 11 1 0 -0.440889 0.882821 -0.398549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.331767 1.352103 0.000000 4 C 2.331767 2.298127 1.460302 0.000000 5 C 1.510651 2.364720 2.298127 1.352103 0.000000 6 H 2.299236 3.412640 3.350488 2.181019 1.082011 7 H 3.386214 3.331838 2.262969 1.085385 2.171671 8 H 3.386214 2.171671 1.085385 2.262969 3.331838 9 H 2.299236 1.082011 2.181019 3.350488 3.412640 10 H 1.099359 2.173171 3.089882 3.089882 2.173171 11 H 1.099359 2.173171 3.089882 3.089882 2.173171 6 7 8 9 10 6 H 0.000000 7 H 2.634541 0.000000 8 H 4.347628 2.700103 0.000000 9 H 4.429854 4.347628 2.634541 0.000000 10 H 2.702483 4.091953 4.091953 2.702483 0.000000 11 H 2.702483 4.091953 4.091953 2.702483 1.765643 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.221988 2 6 0 -0.000000 1.182360 0.281728 3 6 0 -0.000000 0.730151 -0.992513 4 6 0 -0.000000 -0.730151 -0.992513 5 6 0 -0.000000 -1.182360 0.281728 6 1 0 0.000000 -2.214927 0.605074 7 1 0 0.000000 -1.350052 -1.883459 8 1 0 0.000000 1.350052 -1.883459 9 1 0 0.000000 2.214927 0.605074 10 1 0 0.882821 -0.000000 1.877135 11 1 0 -0.882821 0.000000 1.877135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4221069 8.2202699 4.2704247 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.3724261126 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.67D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -194.100936444 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003764920 0.000000000 0.003403367 2 6 0.004082228 -0.000000000 -0.001775272 3 6 -0.006829518 -0.000000000 0.003241967 4 6 0.002538330 -0.000000000 -0.007121064 5 6 -0.001355510 -0.000000000 0.004240138 6 1 0.000413070 0.000000000 -0.001276364 7 1 -0.000052639 0.000000000 0.000856264 8 1 0.000846621 0.000000000 -0.000138529 9 1 -0.001228323 0.000000000 0.000539401 10 1 -0.001089589 0.000092439 -0.000984954 11 1 -0.001089589 -0.000092439 -0.000984954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121064 RMS 0.002393795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480721 RMS 0.001004031 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-03 DEPred=-9.36D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1883D-01 Trust test= 1.18D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00983 0.01513 0.01646 0.02509 0.02864 Eigenvalues --- 0.02865 0.05403 0.06271 0.08555 0.09752 Eigenvalues --- 0.15080 0.16000 0.16000 0.16013 0.22000 Eigenvalues --- 0.25730 0.29229 0.30918 0.32116 0.32190 Eigenvalues --- 0.33351 0.33391 0.33514 0.35209 0.48617 Eigenvalues --- 0.51815 0.58120 RFO step: Lambda=-1.49803174D-04 EMin= 9.83446659D-03 Quartic linear search produced a step of 0.23957. Iteration 1 RMS(Cart)= 0.00399054 RMS(Int)= 0.00002529 Iteration 2 RMS(Cart)= 0.00002314 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 ClnCor: largest displacement from symmetrization is 8.36D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 -0.00145 -0.00275 -0.00500 -0.00775 2.84697 R2 2.85472 -0.00145 -0.00275 -0.00500 -0.00775 2.84697 R3 2.07749 0.00080 0.00029 0.00273 0.00302 2.08051 R4 2.07749 0.00080 0.00029 0.00273 0.00302 2.08051 R5 2.55510 -0.00283 0.00032 -0.00603 -0.00571 2.54939 R6 2.04470 0.00133 -0.00295 0.00654 0.00360 2.04830 R7 2.75957 0.00448 0.00711 0.00826 0.01537 2.77494 R8 2.05108 0.00006 -0.00100 0.00057 -0.00043 2.05065 R9 2.55510 -0.00283 0.00032 -0.00603 -0.00571 2.54939 R10 2.05108 0.00006 -0.00100 0.00057 -0.00043 2.05065 R11 2.04470 0.00133 -0.00295 0.00654 0.00360 2.04830 A1 1.79793 0.00072 -0.00283 0.00590 0.00306 1.80098 A2 1.95080 0.00003 0.00378 0.00069 0.00445 1.95525 A3 1.95080 0.00003 0.00378 0.00069 0.00445 1.95525 A4 1.95080 0.00003 0.00378 0.00069 0.00445 1.95525 A5 1.95080 0.00003 0.00378 0.00069 0.00445 1.95525 A6 1.86473 -0.00079 -0.01144 -0.00808 -0.01948 1.84525 A7 1.90161 0.00038 0.00488 -0.00262 0.00227 1.90388 A8 2.16629 -0.00035 -0.00411 0.00102 -0.00310 2.16319 A9 2.21529 -0.00003 -0.00077 0.00160 0.00082 2.21612 A10 1.91182 -0.00074 -0.00347 -0.00033 -0.00380 1.90802 A11 2.19269 0.00125 0.00598 0.00451 0.01049 2.20317 A12 2.17868 -0.00051 -0.00251 -0.00418 -0.00669 2.17200 A13 1.91182 -0.00074 -0.00347 -0.00033 -0.00380 1.90802 A14 2.17868 -0.00051 -0.00251 -0.00418 -0.00669 2.17200 A15 2.19269 0.00125 0.00598 0.00451 0.01049 2.20317 A16 1.90161 0.00038 0.00488 -0.00262 0.00227 1.90388 A17 2.16629 -0.00035 -0.00411 0.00102 -0.00310 2.16319 A18 2.21529 -0.00003 -0.00077 0.00160 0.00082 2.21612 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.09700 0.00048 0.00469 0.00468 0.00939 2.10639 D4 -1.04459 0.00048 0.00469 0.00468 0.00939 -1.03520 D5 -2.09700 -0.00048 -0.00469 -0.00468 -0.00939 -2.10639 D6 1.04459 -0.00048 -0.00469 -0.00468 -0.00939 1.03520 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.09700 -0.00048 -0.00469 -0.00468 -0.00939 -2.10639 D10 1.04459 -0.00048 -0.00469 -0.00468 -0.00939 1.03520 D11 2.09700 0.00048 0.00469 0.00468 0.00939 2.10639 D12 -1.04459 0.00048 0.00469 0.00468 0.00939 -1.03520 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004481 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.009732 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-1.169645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049251 -0.000000 0.044522 2 6 0 -0.048153 -0.000000 1.547921 3 6 0 1.195595 -0.000000 2.070520 4 6 0 2.180312 0.000000 0.981192 5 6 0 1.535220 0.000000 -0.203660 6 1 0 1.984020 0.000000 -1.190294 7 1 0 3.255770 0.000000 1.125957 8 1 0 1.447837 -0.000000 3.125954 9 1 0 -0.984622 -0.000000 2.093718 10 1 0 -0.443827 -0.877672 -0.401205 11 1 0 -0.443827 0.877672 -0.401205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506551 0.000000 3 C 2.327825 1.349080 0.000000 4 C 2.327825 2.299399 1.468435 0.000000 5 C 1.506551 2.361165 2.299399 1.349080 0.000000 6 H 2.295234 3.409919 3.354776 2.180340 1.083914 7 H 3.383972 3.330760 2.266390 1.085158 2.174437 8 H 3.383972 2.174437 1.085158 2.266390 3.330760 9 H 2.295234 1.083914 2.180340 3.354776 3.409919 10 H 1.100957 2.173927 3.093127 3.093127 2.173927 11 H 1.100957 2.173927 3.093127 3.093127 2.173927 6 7 8 9 10 6 H 0.000000 7 H 2.642417 0.000000 8 H 4.349424 2.696036 0.000000 9 H 4.426914 4.349424 2.642417 0.000000 10 H 2.699520 4.097506 4.097506 2.699520 0.000000 11 H 2.699520 4.097506 4.097506 2.699520 1.755343 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.217549 2 6 0 0.000000 1.180583 0.281643 3 6 0 0.000000 0.734218 -0.991455 4 6 0 -0.000000 -0.734218 -0.991455 5 6 0 -0.000000 -1.180583 0.281643 6 1 0 -0.000000 -2.213457 0.610336 7 1 0 0.000000 -1.348018 -1.886338 8 1 0 0.000000 1.348018 -1.886338 9 1 0 0.000000 2.213457 0.610336 10 1 0 0.877672 -0.000000 1.882228 11 1 0 -0.877672 0.000000 1.882228 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4399665 8.2203123 4.2737018 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4384406109 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.67D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. 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. SCF Done: E(RB3LYP) = -194.101060467 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061294 0.000000000 0.000055407 2 6 -0.000058188 -0.000000000 0.000154206 3 6 -0.000805900 -0.000000000 0.000482578 4 6 0.000399040 -0.000000000 -0.000850367 5 6 0.000147569 -0.000000000 -0.000073409 6 1 0.000049059 0.000000000 -0.000082762 7 1 0.000105691 0.000000000 0.000157841 8 1 0.000167674 0.000000000 0.000089272 9 1 -0.000077406 0.000000000 0.000057138 10 1 0.000005583 -0.000147096 0.000005047 11 1 0.000005583 0.000147096 0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850367 RMS 0.000243705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834955 RMS 0.000144650 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.17D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 8.4853D-01 1.3446D-01 Trust test= 1.06D+00 RLast= 4.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.01516 0.01650 0.02504 0.02864 Eigenvalues --- 0.02865 0.05335 0.06346 0.08621 0.09820 Eigenvalues --- 0.14379 0.16000 0.16000 0.16015 0.22000 Eigenvalues --- 0.26265 0.29218 0.30921 0.32078 0.32116 Eigenvalues --- 0.33351 0.33391 0.33458 0.35069 0.45707 Eigenvalues --- 0.51805 0.57786 RFO step: Lambda=-2.55075276D-06 EMin= 9.80105653D-03 Quartic linear search produced a step of 0.06253. Iteration 1 RMS(Cart)= 0.00050488 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 7.20D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84697 0.00018 -0.00048 0.00073 0.00025 2.84722 R2 2.84697 0.00018 -0.00048 0.00073 0.00025 2.84722 R3 2.08051 0.00011 0.00019 0.00026 0.00045 2.08095 R4 2.08051 0.00011 0.00019 0.00026 0.00045 2.08095 R5 2.54939 -0.00009 -0.00036 0.00013 -0.00023 2.54917 R6 2.04830 0.00010 0.00022 -0.00002 0.00021 2.04851 R7 2.77494 0.00083 0.00096 0.00127 0.00223 2.77717 R8 2.05065 0.00013 -0.00003 0.00037 0.00035 2.05100 R9 2.54939 -0.00009 -0.00036 0.00013 -0.00023 2.54917 R10 2.05065 0.00013 -0.00003 0.00037 0.00035 2.05100 R11 2.04830 0.00010 0.00022 -0.00002 0.00021 2.04851 A1 1.80098 0.00027 0.00019 0.00055 0.00074 1.80172 A2 1.95525 -0.00010 0.00028 -0.00049 -0.00022 1.95503 A3 1.95525 -0.00010 0.00028 -0.00049 -0.00022 1.95503 A4 1.95525 -0.00010 0.00028 -0.00049 -0.00022 1.95503 A5 1.95525 -0.00010 0.00028 -0.00049 -0.00022 1.95503 A6 1.84525 0.00010 -0.00122 0.00132 0.00010 1.84535 A7 1.90388 -0.00013 0.00014 -0.00043 -0.00029 1.90359 A8 2.16319 0.00008 -0.00019 0.00029 0.00009 2.16328 A9 2.21612 0.00005 0.00005 0.00014 0.00020 2.21631 A10 1.90802 -0.00000 -0.00024 0.00016 -0.00008 1.90794 A11 2.20317 0.00015 0.00066 0.00073 0.00139 2.20456 A12 2.17200 -0.00014 -0.00042 -0.00089 -0.00131 2.17069 A13 1.90802 -0.00000 -0.00024 0.00016 -0.00008 1.90794 A14 2.17200 -0.00014 -0.00042 -0.00089 -0.00131 2.17069 A15 2.20317 0.00015 0.00066 0.00073 0.00139 2.20456 A16 1.90388 -0.00013 0.00014 -0.00043 -0.00029 1.90359 A17 2.16319 0.00008 -0.00019 0.00029 0.00009 2.16328 A18 2.21612 0.00005 0.00005 0.00014 0.00020 2.21631 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.10639 0.00000 0.00059 -0.00051 0.00008 2.10648 D4 -1.03520 0.00000 0.00059 -0.00051 0.00008 -1.03512 D5 -2.10639 -0.00000 -0.00059 0.00051 -0.00008 -2.10648 D6 1.03520 -0.00000 -0.00059 0.00051 -0.00008 1.03512 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.10639 -0.00000 -0.00059 0.00051 -0.00008 -2.10648 D10 1.03520 -0.00000 -0.00059 0.00051 -0.00008 1.03512 D11 2.10639 0.00000 0.00059 -0.00051 0.00008 2.10648 D12 -1.03520 0.00000 0.00059 -0.00051 0.00008 -1.03512 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.703432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049391 -0.000000 0.044648 2 6 0 -0.048577 -0.000000 1.548142 3 6 0 1.195019 -0.000000 2.070794 4 6 0 2.180527 0.000000 0.980591 5 6 0 1.535397 0.000000 -0.204104 6 1 0 1.983970 0.000000 -1.190963 7 1 0 3.255977 0.000000 1.126786 8 1 0 1.448683 -0.000000 3.126076 9 1 0 -0.985292 -0.000000 2.093736 10 1 0 -0.443759 -0.877894 -0.401144 11 1 0 -0.443759 0.877894 -0.401144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506682 0.000000 3 C 2.327602 1.348961 0.000000 4 C 2.327602 2.300221 1.469615 0.000000 5 C 1.506682 2.362062 2.300221 1.348961 0.000000 6 H 2.295502 3.410856 3.355816 2.180432 1.084024 7 H 3.384260 3.331309 2.266870 1.085341 2.175239 8 H 3.384260 2.175239 1.085341 2.266870 3.331309 9 H 2.295502 1.084024 2.180432 3.355816 3.410856 10 H 1.101193 2.174070 3.093020 3.093020 2.174070 11 H 1.101193 2.174070 3.093020 3.093020 2.174070 6 7 8 9 10 6 H 0.000000 7 H 2.643854 0.000000 8 H 4.350099 2.695083 0.000000 9 H 4.427840 4.350099 2.643854 0.000000 10 H 2.699700 4.097965 4.097965 2.699700 0.000000 11 H 2.699700 4.097965 4.097965 2.699700 1.755787 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.217273 2 6 0 -0.000000 1.181031 0.281721 3 6 0 -0.000000 0.734808 -0.991299 4 6 0 -0.000000 -0.734808 -0.991299 5 6 0 -0.000000 -1.181031 0.281721 6 1 0 0.000000 -2.213920 0.610734 7 1 0 -0.000000 -1.347542 -1.887135 8 1 0 0.000000 1.347542 -1.887135 9 1 0 0.000000 2.213920 0.610734 10 1 0 0.877894 -0.000000 1.882049 11 1 0 -0.877894 0.000000 1.882049 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410800 8.2138274 4.2722903 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4137619341 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.67D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. 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. SCF Done: E(RB3LYP) = -194.101062503 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140716 0.000000000 -0.000127203 2 6 0.000012254 -0.000000000 0.000081964 3 6 -0.000177265 -0.000000000 0.000118809 4 6 0.000100370 -0.000000000 -0.000188320 5 6 0.000082781 -0.000000000 0.000003945 6 1 0.000002040 0.000000000 -0.000012600 7 1 -0.000007837 0.000000000 0.000034365 8 1 0.000033402 0.000000000 -0.000011255 9 1 -0.000012331 0.000000000 0.000003297 10 1 0.000053651 -0.000017301 0.000048499 11 1 0.000053651 0.000017301 0.000048499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188320 RMS 0.000068460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169936 RMS 0.000033362 Search for a local minimum. Step number 5 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.04D-06 DEPred=-1.70D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-03 DXNew= 8.4853D-01 1.1327D-02 Trust test= 1.20D+00 RLast= 3.78D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00980 0.01516 0.01650 0.02504 0.02864 Eigenvalues --- 0.02865 0.05331 0.06553 0.08627 0.09827 Eigenvalues --- 0.12419 0.16000 0.16000 0.16012 0.22000 Eigenvalues --- 0.26229 0.29415 0.30923 0.32116 0.32508 Eigenvalues --- 0.33351 0.33391 0.33798 0.34860 0.39915 Eigenvalues --- 0.51808 0.57567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.01787816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25410 -0.25410 Iteration 1 RMS(Cart)= 0.00018517 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.48D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84722 0.00007 0.00006 0.00018 0.00024 2.84746 R2 2.84722 0.00007 0.00006 0.00018 0.00024 2.84746 R3 2.08095 -0.00003 0.00011 -0.00020 -0.00008 2.08087 R4 2.08095 -0.00003 0.00011 -0.00020 -0.00008 2.08087 R5 2.54917 -0.00003 -0.00006 -0.00004 -0.00009 2.54907 R6 2.04851 0.00001 0.00005 -0.00002 0.00004 2.04854 R7 2.77717 0.00017 0.00057 -0.00001 0.00055 2.77772 R8 2.05100 -0.00000 0.00009 -0.00009 -0.00000 2.05099 R9 2.54917 -0.00003 -0.00006 -0.00004 -0.00009 2.54907 R10 2.05100 -0.00000 0.00009 -0.00009 -0.00000 2.05099 R11 2.04851 0.00001 0.00005 -0.00002 0.00004 2.04854 A1 1.80172 0.00004 0.00019 -0.00010 0.00008 1.80181 A2 1.95503 -0.00002 -0.00005 -0.00015 -0.00021 1.95483 A3 1.95503 -0.00002 -0.00005 -0.00015 -0.00021 1.95483 A4 1.95503 -0.00002 -0.00005 -0.00015 -0.00021 1.95483 A5 1.95503 -0.00002 -0.00005 -0.00015 -0.00021 1.95483 A6 1.84535 0.00005 0.00003 0.00067 0.00069 1.84605 A7 1.90359 -0.00003 -0.00007 0.00002 -0.00005 1.90354 A8 2.16328 0.00001 0.00002 -0.00005 -0.00002 2.16326 A9 2.21631 0.00002 0.00005 0.00002 0.00007 2.21639 A10 1.90794 0.00001 -0.00002 0.00003 0.00001 1.90794 A11 2.20456 0.00003 0.00035 0.00004 0.00039 2.20495 A12 2.17069 -0.00004 -0.00033 -0.00007 -0.00040 2.17029 A13 1.90794 0.00001 -0.00002 0.00003 0.00001 1.90794 A14 2.17069 -0.00004 -0.00033 -0.00007 -0.00040 2.17029 A15 2.20456 0.00003 0.00035 0.00004 0.00039 2.20495 A16 1.90359 -0.00003 -0.00007 0.00002 -0.00005 1.90354 A17 2.16328 0.00001 0.00002 -0.00005 -0.00002 2.16326 A18 2.21631 0.00002 0.00005 0.00002 0.00007 2.21639 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.10648 -0.00002 0.00002 -0.00032 -0.00030 2.10618 D4 -1.03512 -0.00002 0.00002 -0.00032 -0.00030 -1.03542 D5 -2.10648 0.00002 -0.00002 0.00032 0.00030 -2.10618 D6 1.03512 0.00002 -0.00002 0.00032 0.00030 1.03542 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.10648 0.00002 -0.00002 0.00032 0.00030 -2.10618 D10 1.03512 0.00002 -0.00002 0.00032 0.00030 1.03542 D11 2.10648 -0.00002 0.00002 -0.00032 -0.00030 2.10618 D12 -1.03512 -0.00002 0.00002 -0.00032 -0.00030 -1.03542 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.508919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5067 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.349 -DE/DX = 0.0 ! ! R6 R(2,9) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4696 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.0853 -DE/DX = 0.0 ! ! R9 R(4,5) 1.349 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0853 -DE/DX = 0.0 ! ! R11 R(5,6) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2311 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0151 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0151 -DE/DX = 0.0 ! ! A4 A(5,1,10) 112.0151 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.0151 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.731 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 109.0677 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.947 -DE/DX = 0.0 ! ! A9 A(3,2,9) 126.9853 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3168 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.3119 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.3713 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3168 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.3713 -DE/DX = 0.0 ! ! A15 A(5,4,7) 126.3119 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.0677 -DE/DX = 0.0 ! ! A17 A(1,5,6) 123.947 -DE/DX = 0.0 ! ! A18 A(4,5,6) 126.9853 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 120.6922 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.3078 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.6922 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 59.3078 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -120.6922 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 59.3078 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 120.6922 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -59.3078 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049391 -0.000000 0.044648 2 6 0 -0.048577 -0.000000 1.548142 3 6 0 1.195019 -0.000000 2.070794 4 6 0 2.180527 0.000000 0.980591 5 6 0 1.535397 0.000000 -0.204104 6 1 0 1.983970 0.000000 -1.190963 7 1 0 3.255977 0.000000 1.126786 8 1 0 1.448683 -0.000000 3.126076 9 1 0 -0.985292 -0.000000 2.093736 10 1 0 -0.443759 -0.877894 -0.401144 11 1 0 -0.443759 0.877894 -0.401144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506682 0.000000 3 C 2.327602 1.348961 0.000000 4 C 2.327602 2.300221 1.469615 0.000000 5 C 1.506682 2.362062 2.300221 1.348961 0.000000 6 H 2.295502 3.410856 3.355816 2.180432 1.084024 7 H 3.384260 3.331309 2.266870 1.085341 2.175239 8 H 3.384260 2.175239 1.085341 2.266870 3.331309 9 H 2.295502 1.084024 2.180432 3.355816 3.410856 10 H 1.101193 2.174070 3.093020 3.093020 2.174070 11 H 1.101193 2.174070 3.093020 3.093020 2.174070 6 7 8 9 10 6 H 0.000000 7 H 2.643854 0.000000 8 H 4.350099 2.695083 0.000000 9 H 4.427840 4.350099 2.643854 0.000000 10 H 2.699700 4.097965 4.097965 2.699700 0.000000 11 H 2.699700 4.097965 4.097965 2.699700 1.755787 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.217273 2 6 0 0.000000 1.181031 0.281721 3 6 0 0.000000 0.734808 -0.991299 4 6 0 -0.000000 -0.734808 -0.991299 5 6 0 -0.000000 -1.181031 0.281721 6 1 0 -0.000000 -2.213920 0.610734 7 1 0 0.000000 -1.347542 -1.887135 8 1 0 0.000000 1.347542 -1.887135 9 1 0 0.000000 2.213920 0.610734 10 1 0 0.877894 0.000000 1.882049 11 1 0 -0.877894 0.000000 1.882049 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410800 8.2138274 4.2722903 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18842 -10.17948 -10.17919 -10.17808 -10.17805 Alpha occ. eigenvalues -- -0.84723 -0.69731 -0.69692 -0.54593 -0.52424 Alpha occ. eigenvalues -- -0.50741 -0.42974 -0.39271 -0.36825 -0.35370 Alpha occ. eigenvalues -- -0.35213 -0.29352 -0.21149 Alpha virt. eigenvalues -- -0.00990 0.08993 0.11348 0.14479 0.16821 Alpha virt. eigenvalues -- 0.17357 0.17515 0.17836 0.20670 0.24031 Alpha virt. eigenvalues -- 0.33978 0.35418 0.44495 0.54967 0.55261 Alpha virt. eigenvalues -- 0.58417 0.58472 0.60195 0.61034 0.62236 Alpha virt. eigenvalues -- 0.65279 0.66565 0.68646 0.73590 0.74144 Alpha virt. eigenvalues -- 0.81038 0.85198 0.85723 0.86050 0.88080 Alpha virt. eigenvalues -- 0.92318 0.92414 0.93773 1.04030 1.14477 Alpha virt. eigenvalues -- 1.17144 1.27329 1.38825 1.40058 1.45487 Alpha virt. eigenvalues -- 1.46443 1.47637 1.54120 1.69387 1.83793 Alpha virt. eigenvalues -- 1.86908 1.94051 1.98959 2.02616 2.04336 Alpha virt. eigenvalues -- 2.10000 2.16005 2.24292 2.28307 2.29678 Alpha virt. eigenvalues -- 2.38436 2.49207 2.50315 2.59053 2.63642 Alpha virt. eigenvalues -- 2.70557 2.80384 2.94353 2.99664 4.09557 Alpha virt. eigenvalues -- 4.15770 4.17704 4.46582 4.49017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106417 0.382629 -0.070510 -0.070510 0.382629 -0.049724 2 C 0.382629 4.951499 0.660596 -0.033515 -0.097430 0.004615 3 C -0.070510 0.660596 4.844441 0.431256 -0.033515 0.005957 4 C -0.070510 -0.033515 0.431256 4.844441 0.660596 -0.039569 5 C 0.382629 -0.097430 -0.033515 0.660596 4.951499 0.364197 6 H -0.049724 0.004615 0.005957 -0.039569 0.364197 0.589395 7 H 0.008625 0.005258 -0.047342 0.362404 -0.053283 -0.004297 8 H 0.008625 -0.053283 0.362404 -0.047342 0.005258 -0.000154 9 H -0.049724 0.364197 -0.039569 0.005957 0.004615 -0.000091 10 H 0.348767 -0.025412 0.000543 0.000543 -0.025412 0.000408 11 H 0.348767 -0.025412 0.000543 0.000543 -0.025412 0.000408 7 8 9 10 11 1 C 0.008625 0.008625 -0.049724 0.348767 0.348767 2 C 0.005258 -0.053283 0.364197 -0.025412 -0.025412 3 C -0.047342 0.362404 -0.039569 0.000543 0.000543 4 C 0.362404 -0.047342 0.005957 0.000543 0.000543 5 C -0.053283 0.005258 0.004615 -0.025412 -0.025412 6 H -0.004297 -0.000154 -0.000091 0.000408 0.000408 7 H 0.605814 -0.001970 -0.000154 -0.000179 -0.000179 8 H -0.001970 0.605814 -0.004297 -0.000179 -0.000179 9 H -0.000154 -0.004297 0.589395 0.000408 0.000408 10 H -0.000179 -0.000179 0.000408 0.567690 -0.034565 11 H -0.000179 -0.000179 0.000408 -0.034565 0.567690 Mulliken charges: 1 1 C -0.345993 2 C -0.133743 3 C -0.114805 4 C -0.114805 5 C -0.133743 6 H 0.128855 7 H 0.125303 8 H 0.125303 9 H 0.128855 10 H 0.167386 11 H 0.167386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011220 2 C -0.004888 3 C 0.010498 4 C 0.010498 5 C -0.004888 Electronic spatial extent (au): = 331.9299 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4378 Tot= 0.4378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1007 YY= -28.2840 ZZ= -26.8834 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0114 YY= 0.8054 ZZ= 2.2060 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7672 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3351 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2163 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.9040 YYYY= -192.2115 ZZZZ= -195.3852 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.6324 XXZZ= -40.0547 YYZZ= -64.3672 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.564137619341D+02 E-N=-7.618827909202D+02 KE= 1.921696376819D+02 Symmetry A1 KE= 1.112352380022D+02 Symmetry A2 KE= 2.335164161459D+00 Symmetry B1 KE= 3.915995405752D+00 Symmetry B2 KE= 7.468324011248D+01 B after Tr= -0.009998 0.000000 -0.009038 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.50668192 B2=1.34896094 B3=1.46961539 B4=1.34896094 B5=1.08402437 B6=1.08534136 B7=1.08534136 B8=1.08402437 B9=1.10119268 B10=1.10119268 A1=109.06768407 A2=109.31675264 A3=109.31675264 A4=126.98533017 A5=124.37133324 A6=124.37133324 A7=126.98533017 A8=112.01510235 A9=112.01510235 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=120.69220161 D8=-120.69220161 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H6\BESSELMAN\25-Nov-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H6 cyclopentadiene\\ 0,1\C,0.049391311,0.,0.0446481596\C,-0.0485766723,0.,1.5481416565\C,1. 1950188445,0.,2.0707943183\C,2.1805273679,0.,0.980591432\C,1.535397016 6,0.,-0.2041036529\H,1.9839701863,0.,-1.190962788\H,3.2559774751,0.,1. 1267862858\H,1.4486831895,0.,3.1260763984\H,-0.9852921762,0.,2.0937357 418\H,-0.4437592592,-0.8778935236,-0.4011441753\H,-0.4437592592,0.8778 935236,-0.4011441753\\Version=ES64L-G16RevC.01\State=1-A1\HF=-194.1010 625\RMSD=6.781e-09\RMSF=6.846e-05\Dipole=-0.1277752,0.,-0.1155047\Quad rupole=1.1718217,-2.2388655,1.0670438,0.,0.5180206,0.\PG=C02V [C2(C1), SGV(C4H4),SGV'(H2)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 22.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:30:22 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=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; Structure from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" -------------------- C5H6 cyclopentadiene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.049391311,0.,0.0446481596 C,0,-0.0485766723,0.,1.5481416565 C,0,1.1950188445,0.,2.0707943183 C,0,2.1805273679,0.,0.980591432 C,0,1.5353970166,0.,-0.2041036529 H,0,1.9839701863,0.,-1.190962788 H,0,3.2559774751,0.,1.1267862858 H,0,1.4486831895,0.,3.1260763984 H,0,-0.9852921762,0.,2.0937357418 H,0,-0.4437592592,-0.8778935236,-0.4011441753 H,0,-0.4437592592,0.8778935236,-0.4011441753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5067 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1012 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1012 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.349 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4696 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.349 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0853 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.2311 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.0151 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.0151 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 112.0151 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 112.0151 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.731 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.0677 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.947 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 126.9853 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.3168 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 126.3119 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 124.3713 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3168 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 124.3713 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 126.3119 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 109.0677 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 123.947 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 126.9853 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 120.6922 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -59.3078 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -120.6922 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 59.3078 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,4) -120.6922 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) 59.3078 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,4) 120.6922 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,6) -59.3078 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049391 -0.000000 0.044648 2 6 0 -0.048577 -0.000000 1.548142 3 6 0 1.195019 -0.000000 2.070794 4 6 0 2.180527 0.000000 0.980591 5 6 0 1.535397 0.000000 -0.204104 6 1 0 1.983970 0.000000 -1.190963 7 1 0 3.255977 0.000000 1.126786 8 1 0 1.448683 -0.000000 3.126076 9 1 0 -0.985292 -0.000000 2.093736 10 1 0 -0.443759 -0.877894 -0.401144 11 1 0 -0.443759 0.877894 -0.401144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506682 0.000000 3 C 2.327602 1.348961 0.000000 4 C 2.327602 2.300221 1.469615 0.000000 5 C 1.506682 2.362062 2.300221 1.348961 0.000000 6 H 2.295502 3.410856 3.355816 2.180432 1.084024 7 H 3.384260 3.331309 2.266870 1.085341 2.175239 8 H 3.384260 2.175239 1.085341 2.266870 3.331309 9 H 2.295502 1.084024 2.180432 3.355816 3.410856 10 H 1.101193 2.174070 3.093020 3.093020 2.174070 11 H 1.101193 2.174070 3.093020 3.093020 2.174070 6 7 8 9 10 6 H 0.000000 7 H 2.643854 0.000000 8 H 4.350099 2.695083 0.000000 9 H 4.427840 4.350099 2.643854 0.000000 10 H 2.699700 4.097965 4.097965 2.699700 0.000000 11 H 2.699700 4.097965 4.097965 2.699700 1.755787 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.217273 2 6 0 -0.000000 1.181031 0.281721 3 6 0 0.000000 0.734808 -0.991299 4 6 0 -0.000000 -0.734808 -0.991299 5 6 0 -0.000000 -1.181031 0.281721 6 1 0 -0.000000 -2.213920 0.610734 7 1 0 0.000000 -1.347542 -1.887135 8 1 0 0.000000 1.347542 -1.887135 9 1 0 0.000000 2.213920 0.610734 10 1 0 0.877894 -0.000000 1.882049 11 1 0 -0.877894 0.000000 1.882049 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410800 8.2138274 4.2722903 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4137619341 Hartrees. NAtoms= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.67D-03 NBF= 36 9 13 29 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 13 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/664020/Gau-12484.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18261714. 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. SCF Done: E(RB3LYP) = -194.101062503 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=18230428. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.91D-15 4.76D-09 XBig12= 6.35D+01 5.24D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.91D-15 4.76D-09 XBig12= 1.40D+01 1.03D+00. 21 vectors produced by pass 2 Test12= 5.91D-15 4.76D-09 XBig12= 1.42D-01 9.49D-02. 21 vectors produced by pass 3 Test12= 5.91D-15 4.76D-09 XBig12= 9.64D-04 6.40D-03. 21 vectors produced by pass 4 Test12= 5.91D-15 4.76D-09 XBig12= 2.05D-06 2.72D-04. 20 vectors produced by pass 5 Test12= 5.91D-15 4.76D-09 XBig12= 2.34D-09 1.14D-05. 3 vectors produced by pass 6 Test12= 5.91D-15 4.76D-09 XBig12= 2.58D-12 2.90D-07. 1 vectors produced by pass 7 Test12= 5.91D-15 4.76D-09 XBig12= 2.24D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.97D-16 Solved reduced A of dimension 129 with 21 vectors. Isotropic polarizability for W= 0.000000 45.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18842 -10.17948 -10.17919 -10.17808 -10.17805 Alpha occ. eigenvalues -- -0.84723 -0.69731 -0.69692 -0.54593 -0.52424 Alpha occ. eigenvalues -- -0.50741 -0.42974 -0.39271 -0.36825 -0.35370 Alpha occ. eigenvalues -- -0.35213 -0.29352 -0.21149 Alpha virt. eigenvalues -- -0.00990 0.08993 0.11348 0.14479 0.16821 Alpha virt. eigenvalues -- 0.17357 0.17515 0.17836 0.20670 0.24031 Alpha virt. eigenvalues -- 0.33978 0.35418 0.44495 0.54967 0.55261 Alpha virt. eigenvalues -- 0.58417 0.58472 0.60195 0.61034 0.62236 Alpha virt. eigenvalues -- 0.65279 0.66565 0.68646 0.73590 0.74144 Alpha virt. eigenvalues -- 0.81038 0.85198 0.85723 0.86050 0.88080 Alpha virt. eigenvalues -- 0.92318 0.92414 0.93773 1.04030 1.14477 Alpha virt. eigenvalues -- 1.17144 1.27329 1.38825 1.40058 1.45487 Alpha virt. eigenvalues -- 1.46443 1.47637 1.54120 1.69387 1.83793 Alpha virt. eigenvalues -- 1.86908 1.94051 1.98959 2.02616 2.04336 Alpha virt. eigenvalues -- 2.10000 2.16005 2.24292 2.28306 2.29678 Alpha virt. eigenvalues -- 2.38436 2.49207 2.50315 2.59053 2.63642 Alpha virt. eigenvalues -- 2.70557 2.80384 2.94353 2.99664 4.09557 Alpha virt. eigenvalues -- 4.15770 4.17704 4.46582 4.49017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106416 0.382629 -0.070510 -0.070510 0.382629 -0.049724 2 C 0.382629 4.951499 0.660596 -0.033515 -0.097430 0.004615 3 C -0.070510 0.660596 4.844441 0.431255 -0.033515 0.005957 4 C -0.070510 -0.033515 0.431255 4.844441 0.660596 -0.039569 5 C 0.382629 -0.097430 -0.033515 0.660596 4.951499 0.364197 6 H -0.049724 0.004615 0.005957 -0.039569 0.364197 0.589395 7 H 0.008625 0.005258 -0.047342 0.362404 -0.053283 -0.004297 8 H 0.008625 -0.053283 0.362404 -0.047342 0.005258 -0.000154 9 H -0.049724 0.364197 -0.039569 0.005957 0.004615 -0.000091 10 H 0.348767 -0.025412 0.000543 0.000543 -0.025412 0.000408 11 H 0.348767 -0.025412 0.000543 0.000543 -0.025412 0.000408 7 8 9 10 11 1 C 0.008625 0.008625 -0.049724 0.348767 0.348767 2 C 0.005258 -0.053283 0.364197 -0.025412 -0.025412 3 C -0.047342 0.362404 -0.039569 0.000543 0.000543 4 C 0.362404 -0.047342 0.005957 0.000543 0.000543 5 C -0.053283 0.005258 0.004615 -0.025412 -0.025412 6 H -0.004297 -0.000154 -0.000091 0.000408 0.000408 7 H 0.605814 -0.001970 -0.000154 -0.000179 -0.000179 8 H -0.001970 0.605814 -0.004297 -0.000179 -0.000179 9 H -0.000154 -0.004297 0.589395 0.000408 0.000408 10 H -0.000179 -0.000179 0.000408 0.567690 -0.034565 11 H -0.000179 -0.000179 0.000408 -0.034565 0.567690 Mulliken charges: 1 1 C -0.345992 2 C -0.133744 3 C -0.114805 4 C -0.114805 5 C -0.133744 6 H 0.128855 7 H 0.125303 8 H 0.125303 9 H 0.128855 10 H 0.167386 11 H 0.167386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011220 2 C -0.004888 3 C 0.010498 4 C 0.010498 5 C -0.004888 APT charges: 1 1 C 0.002557 2 C -0.064848 3 C -0.003962 4 C -0.003962 5 C -0.064848 6 H 0.027942 7 H 0.023105 8 H 0.023105 9 H 0.027942 10 H 0.016486 11 H 0.016486 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035529 2 C -0.036907 3 C 0.019142 4 C 0.019142 5 C -0.036907 Electronic spatial extent (au): = 331.9299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.4378 Tot= 0.4378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1007 YY= -28.2840 ZZ= -26.8834 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0114 YY= 0.8054 ZZ= 2.2060 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7672 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3351 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.2163 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.9040 YYYY= -192.2115 ZZZZ= -195.3852 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -45.6324 XXZZ= -40.0547 YYZZ= -64.3672 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.564137619341D+02 E-N=-7.618827934028D+02 KE= 1.921696383610D+02 Symmetry A1 KE= 1.112352381983D+02 Symmetry A2 KE= 2.335164290399D+00 Symmetry B1 KE= 3.915995416459D+00 Symmetry B2 KE= 7.468324045578D+01 Exact polarizability: 24.454 -0.000 53.726 -0.000 -0.000 59.585 Approx polarizability: 35.908 0.000 79.704 -0.000 -0.000 98.176 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.6973 -8.4779 -7.4721 -0.0008 -0.0006 -0.0003 Low frequencies --- 349.9373 521.2351 687.8981 Diagonal vibrational polarizability: 5.8948751 0.7170271 0.6161778 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 B1 A2 B1 Frequencies -- 349.9372 521.2351 687.8981 Red. masses -- 1.5524 2.3723 1.1685 Frc consts -- 0.1120 0.3797 0.3258 IR Inten -- 9.6452 0.0000 55.9160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 0.00 2 6 0.14 0.00 0.00 -0.16 0.00 0.00 0.02 -0.00 -0.00 3 6 -0.07 -0.00 0.00 0.19 0.00 0.00 -0.05 0.00 -0.00 4 6 -0.07 -0.00 -0.00 -0.19 -0.00 0.00 -0.05 0.00 0.00 5 6 0.14 0.00 -0.00 0.16 -0.00 0.00 0.02 -0.00 0.00 6 1 0.18 0.00 0.00 -0.04 -0.00 0.00 0.55 -0.00 -0.00 7 1 -0.18 -0.00 -0.00 -0.59 0.00 0.00 0.37 0.00 0.00 8 1 -0.18 -0.00 0.00 0.59 -0.00 0.00 0.37 0.00 -0.00 9 1 0.18 0.00 -0.00 0.04 0.00 0.00 0.55 -0.00 0.00 10 1 -0.43 -0.00 0.47 0.00 0.30 -0.00 0.08 0.00 -0.22 11 1 -0.43 -0.00 -0.47 -0.00 -0.30 -0.00 0.08 0.00 0.22 4 5 6 A2 A1 B2 Frequencies -- 710.0179 813.2033 813.7787 Red. masses -- 1.2871 5.0567 5.6358 Frc consts -- 0.3823 1.9702 2.1990 IR Inten -- 0.0000 0.0340 6.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.36 0.00 0.20 0.00 2 6 0.05 -0.00 -0.00 -0.00 -0.30 -0.03 -0.00 0.14 0.17 3 6 0.10 -0.00 -0.00 -0.00 -0.04 -0.16 -0.00 -0.24 0.29 4 6 -0.10 0.00 -0.00 0.00 0.04 -0.16 -0.00 -0.24 -0.29 5 6 -0.05 0.00 -0.00 0.00 0.30 -0.03 -0.00 0.14 -0.17 6 1 0.67 0.00 -0.00 -0.00 0.23 -0.26 0.00 0.26 0.23 7 1 0.13 -0.00 -0.00 -0.00 -0.30 0.08 0.00 -0.11 -0.37 8 1 -0.13 0.00 -0.00 0.00 0.30 0.08 0.00 -0.11 0.37 9 1 -0.67 -0.00 -0.00 0.00 -0.23 -0.26 0.00 0.26 -0.23 10 1 -0.00 -0.14 0.00 0.03 0.00 0.32 0.00 -0.12 0.00 11 1 0.00 0.14 0.00 -0.03 0.00 0.32 -0.00 -0.12 0.00 7 8 9 B1 A1 B1 Frequencies -- 930.6918 931.7686 949.5906 Red. masses -- 2.0127 2.1681 1.2358 Frc consts -- 1.0272 1.1090 0.6565 IR Inten -- 17.5851 9.0150 0.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.00 -0.00 0.00 0.00 0.21 0.03 0.00 0.00 2 6 -0.14 -0.00 0.00 -0.00 0.15 -0.07 0.06 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.08 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.05 0.00 -0.08 0.00 -0.00 5 6 -0.14 0.00 0.00 -0.00 -0.15 -0.07 0.06 -0.00 -0.00 6 1 0.29 0.00 0.00 0.00 -0.29 -0.48 -0.44 -0.00 -0.00 7 1 0.30 -0.00 0.00 0.00 0.26 -0.15 0.55 0.00 -0.00 8 1 0.30 0.00 0.00 0.00 -0.26 -0.15 0.55 0.00 0.00 9 1 0.29 -0.00 0.00 0.00 0.29 -0.48 -0.44 -0.00 0.00 10 1 -0.18 -0.00 0.50 0.00 0.00 0.20 -0.01 0.00 0.05 11 1 -0.18 -0.00 -0.50 -0.00 0.00 0.20 -0.01 0.00 -0.05 10 11 12 A2 B2 A1 Frequencies -- 956.2206 979.1066 1022.9204 Red. masses -- 1.3379 1.6216 2.6252 Frc consts -- 0.7208 0.9159 1.6185 IR Inten -- 0.0000 10.7458 0.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.14 -0.00 -0.00 -0.00 0.09 2 6 -0.05 0.00 -0.00 -0.00 -0.13 0.03 -0.00 0.11 -0.00 3 6 0.11 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.23 -0.07 4 6 -0.11 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.23 -0.07 5 6 0.05 -0.00 -0.00 -0.00 -0.13 -0.03 0.00 -0.11 -0.00 6 1 -0.28 -0.00 -0.00 0.00 -0.17 -0.16 -0.00 -0.10 0.08 7 1 0.64 0.00 -0.00 -0.00 0.18 -0.16 -0.00 -0.61 0.17 8 1 -0.64 -0.00 -0.00 -0.00 0.18 0.16 0.00 0.61 0.17 9 1 0.28 0.00 -0.00 0.00 -0.17 0.16 -0.00 0.10 0.08 10 1 0.00 0.04 0.00 -0.00 0.60 0.00 -0.01 -0.00 0.10 11 1 -0.00 -0.04 -0.00 -0.00 0.60 -0.00 0.01 0.00 0.10 13 14 15 B2 A2 A1 Frequencies -- 1124.5466 1132.2184 1140.4387 Red. masses -- 1.1232 1.1221 1.2343 Frc consts -- 0.8368 0.8475 0.9458 IR Inten -- 1.8823 0.0000 0.1451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 2 6 0.00 -0.05 -0.04 0.07 -0.00 -0.00 0.00 0.02 0.01 3 6 -0.00 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.07 4 6 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.07 5 6 0.00 -0.05 0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.01 6 1 -0.00 0.10 0.53 0.09 -0.00 -0.00 0.00 0.12 0.48 7 1 0.00 0.37 -0.25 0.08 -0.00 0.00 0.00 0.34 -0.34 8 1 0.00 0.37 0.25 -0.08 0.00 0.00 -0.00 -0.34 -0.34 9 1 -0.00 0.10 -0.53 -0.09 0.00 -0.00 -0.00 -0.12 0.48 10 1 0.00 -0.12 -0.00 -0.00 0.69 -0.00 -0.00 0.00 0.09 11 1 0.00 -0.12 0.00 0.00 -0.69 -0.00 0.00 -0.00 0.09 16 17 18 B2 B2 A1 Frequencies -- 1282.9529 1331.8587 1419.6162 Red. masses -- 1.6534 1.6808 1.8330 Frc consts -- 1.6035 1.7567 2.1765 IR Inten -- 1.5575 0.7992 9.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 -0.00 -0.00 -0.10 0.00 -0.00 0.00 -0.02 2 6 0.00 -0.05 -0.01 0.00 0.09 -0.10 0.00 -0.08 0.06 3 6 -0.00 -0.01 -0.05 0.00 -0.08 -0.00 -0.00 0.16 0.03 4 6 -0.00 -0.01 0.05 0.00 -0.08 0.00 0.00 -0.16 0.03 5 6 0.00 -0.05 0.01 0.00 0.09 0.10 -0.00 0.08 0.06 6 1 -0.00 -0.15 -0.29 0.00 -0.06 -0.38 0.00 -0.08 -0.43 7 1 0.00 0.16 -0.07 -0.00 0.44 -0.35 -0.00 0.32 -0.32 8 1 0.00 0.16 0.07 -0.00 0.44 0.35 0.00 -0.32 -0.32 9 1 -0.00 -0.15 0.29 0.00 -0.06 0.38 -0.00 0.08 -0.43 10 1 0.00 -0.58 -0.00 0.00 0.10 -0.00 0.13 0.00 -0.22 11 1 -0.00 -0.58 -0.00 0.00 0.10 0.00 -0.13 -0.00 -0.22 19 20 21 A1 A1 B2 Frequencies -- 1447.8053 1574.8147 1662.0678 Red. masses -- 1.1508 5.7788 5.1686 Frc consts -- 1.4212 8.4440 8.4124 IR Inten -- 7.7130 1.7440 0.3352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.00 0.00 -0.06 0.00 0.02 0.00 2 6 -0.00 -0.02 0.03 0.00 0.08 0.34 0.00 -0.05 -0.29 3 6 0.00 0.02 -0.01 -0.00 -0.14 -0.27 -0.00 0.12 0.30 4 6 -0.00 -0.02 -0.01 0.00 0.14 -0.27 -0.00 0.12 -0.30 5 6 0.00 0.02 0.03 0.00 -0.08 0.34 0.00 -0.05 0.29 6 1 -0.00 -0.03 -0.12 0.00 -0.31 -0.27 -0.00 -0.24 -0.14 7 1 0.00 0.05 -0.06 -0.00 -0.19 -0.09 -0.00 -0.45 0.03 8 1 -0.00 -0.05 -0.06 0.00 0.19 -0.09 -0.00 -0.45 -0.03 9 1 0.00 0.03 -0.12 -0.00 0.31 -0.27 -0.00 -0.24 0.14 10 1 -0.45 -0.00 0.52 0.13 -0.00 -0.23 -0.00 -0.18 0.00 11 1 0.45 -0.00 0.52 -0.13 0.00 -0.23 -0.00 -0.18 -0.00 22 23 24 A1 B1 B2 Frequencies -- 3025.9213 3049.3802 3209.1505 Red. masses -- 1.0608 1.0989 1.0864 Frc consts -- 5.7228 6.0203 6.5920 IR Inten -- 11.7098 12.4790 4.9732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.09 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.05 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 6 1 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.27 0.08 7 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.36 0.53 8 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.36 -0.53 9 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.27 -0.08 10 1 0.57 0.00 0.41 0.55 0.00 0.44 0.00 0.00 0.00 11 1 -0.57 -0.00 0.41 0.55 0.00 -0.44 0.00 0.00 -0.00 25 26 27 A1 B2 A1 Frequencies -- 3219.7460 3238.5628 3244.5468 Red. masses -- 1.0887 1.0994 1.1055 Frc consts -- 6.6494 6.7936 6.8565 IR Inten -- 16.6632 27.6754 2.8963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.03 -0.01 0.00 -0.05 -0.02 -0.00 0.05 0.02 3 6 0.00 0.03 -0.04 -0.00 -0.01 0.03 -0.00 0.02 -0.03 4 6 -0.00 -0.03 -0.04 -0.00 -0.01 -0.03 0.00 -0.02 -0.03 5 6 0.00 0.03 -0.01 0.00 -0.05 0.02 0.00 -0.05 0.02 6 1 -0.00 -0.39 0.12 0.00 0.62 -0.20 0.00 0.54 -0.17 7 1 0.00 0.33 0.47 0.00 0.15 0.23 -0.00 0.23 0.34 8 1 -0.00 -0.33 0.47 0.00 0.15 -0.23 0.00 -0.23 0.34 9 1 0.00 0.39 0.12 0.00 0.62 0.20 -0.00 -0.54 -0.17 10 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 11 1 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.804538 219.719885 422.429443 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.40511 0.39420 0.20504 Rotational constants (GHZ): 8.44108 8.21383 4.27229 Zero-point vibrational energy 243858.7 (Joules/Mol) 58.28363 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 503.48 749.94 989.73 1021.56 1170.02 (Kelvin) 1170.85 1339.06 1340.61 1366.25 1375.79 1408.72 1471.75 1617.97 1629.01 1640.84 1845.88 1916.25 2042.51 2083.07 2265.81 2391.34 4353.63 4387.38 4617.25 4632.50 4659.57 4668.18 Zero-point correction= 0.092881 (Hartree/Particle) Thermal correction to Energy= 0.097024 Thermal correction to Enthalpy= 0.097968 Thermal correction to Gibbs Free Energy= 0.066938 Sum of electronic and zero-point Energies= -194.008182 Sum of electronic and thermal Energies= -194.004039 Sum of electronic and thermal Enthalpies= -194.003095 Sum of electronic and thermal Free Energies= -194.034124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.883 15.534 65.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 23.121 Vibrational 59.106 9.572 3.704 Vibration 1 0.727 1.575 1.166 Vibration 2 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.162386D-30 -30.789452 -70.895332 Total V=0 0.856547D+12 11.932751 27.476175 Vib (Bot) 0.305267D-42 -42.515320 -97.895143 Vib (Bot) 1 0.527257D+00 -0.277978 -0.640067 Vib (Bot) 2 0.309324D+00 -0.509586 -1.173365 Vib (V=0) 0.161021D+01 0.206882 0.476365 Vib (V=0) 1 0.122664D+01 0.088716 0.204275 Vib (V=0) 2 0.108795D+01 0.036608 0.084292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210976D+08 7.324233 16.864670 Rotational 0.252137D+05 4.401636 10.135141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140747 -0.000000000 -0.000127231 2 6 0.000012198 -0.000000000 0.000081919 3 6 -0.000177243 -0.000000000 0.000118873 4 6 0.000100435 -0.000000000 -0.000188304 5 6 0.000082731 -0.000000000 0.000003893 6 1 0.000002045 0.000000000 -0.000012595 7 1 -0.000007831 0.000000000 0.000034367 8 1 0.000033404 0.000000000 -0.000011250 9 1 -0.000012325 0.000000000 0.000003302 10 1 0.000053667 -0.000017284 0.000048513 11 1 0.000053667 0.000017284 0.000048513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188304 RMS 0.000068464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169974 RMS 0.000033364 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 --- 0.00701 0.00867 0.01408 0.01476 0.02284 Eigenvalues --- 0.04058 0.05068 0.05865 0.06600 0.08044 Eigenvalues --- 0.09750 0.10019 0.11101 0.11253 0.19747 Eigenvalues --- 0.21527 0.25445 0.29096 0.32421 0.33396 Eigenvalues --- 0.34422 0.36591 0.36701 0.36989 0.37225 Eigenvalues --- 0.50691 0.56938 Angle between quadratic step and forces= 42.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021344 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.86D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84722 0.00007 0.00000 0.00032 0.00032 2.84754 R2 2.84722 0.00007 0.00000 0.00032 0.00032 2.84754 R3 2.08095 -0.00003 0.00000 -0.00013 -0.00013 2.08082 R4 2.08095 -0.00003 0.00000 -0.00013 -0.00013 2.08082 R5 2.54917 -0.00003 0.00000 -0.00013 -0.00013 2.54904 R6 2.04851 0.00001 0.00000 0.00004 0.00004 2.04854 R7 2.77717 0.00017 0.00000 0.00057 0.00057 2.77774 R8 2.05100 -0.00000 0.00000 -0.00001 -0.00001 2.05099 R9 2.54917 -0.00003 0.00000 -0.00013 -0.00013 2.54904 R10 2.05100 -0.00000 0.00000 -0.00001 -0.00001 2.05099 R11 2.04851 0.00001 0.00000 0.00004 0.00004 2.04854 A1 1.80172 0.00004 0.00000 -0.00000 -0.00000 1.80172 A2 1.95503 -0.00002 0.00000 -0.00025 -0.00025 1.95478 A3 1.95503 -0.00002 0.00000 -0.00025 -0.00025 1.95478 A4 1.95503 -0.00002 0.00000 -0.00025 -0.00025 1.95478 A5 1.95503 -0.00002 0.00000 -0.00025 -0.00025 1.95478 A6 1.84535 0.00005 0.00000 0.00095 0.00095 1.84630 A7 1.90359 -0.00003 0.00000 -0.00000 -0.00000 1.90359 A8 2.16328 0.00001 0.00000 -0.00010 -0.00010 2.16318 A9 2.21631 0.00002 0.00000 0.00010 0.00010 2.21642 A10 1.90794 0.00001 0.00000 0.00000 0.00000 1.90794 A11 2.20456 0.00003 0.00000 0.00042 0.00042 2.20498 A12 2.17069 -0.00004 0.00000 -0.00042 -0.00042 2.17026 A13 1.90794 0.00001 0.00000 0.00000 0.00000 1.90794 A14 2.17069 -0.00004 0.00000 -0.00042 -0.00042 2.17026 A15 2.20456 0.00003 0.00000 0.00042 0.00042 2.20498 A16 1.90359 -0.00003 0.00000 -0.00000 -0.00000 1.90359 A17 2.16328 0.00001 0.00000 -0.00010 -0.00010 2.16318 A18 2.21631 0.00002 0.00000 0.00010 0.00010 2.21642 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10648 -0.00002 0.00000 -0.00043 -0.00043 2.10604 D4 -1.03512 -0.00002 0.00000 -0.00043 -0.00043 -1.03555 D5 -2.10648 0.00002 0.00000 0.00043 0.00043 -2.10604 D6 1.03512 0.00002 0.00000 0.00043 0.00043 1.03555 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -2.10648 0.00002 0.00000 0.00043 0.00043 -2.10604 D10 1.03512 0.00002 0.00000 0.00043 0.00043 1.03555 D11 2.10648 -0.00002 0.00000 -0.00043 -0.00043 2.10604 D12 -1.03512 -0.00002 0.00000 -0.00043 -0.00043 -1.03555 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.779290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5067 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.349 -DE/DX = 0.0 ! ! R6 R(2,9) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4696 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.0853 -DE/DX = 0.0 ! ! R9 R(4,5) 1.349 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0853 -DE/DX = 0.0 ! ! R11 R(5,6) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2311 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0151 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0151 -DE/DX = 0.0 ! ! A4 A(5,1,10) 112.0151 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.0151 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.731 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 109.0677 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.947 -DE/DX = 0.0 ! ! A9 A(3,2,9) 126.9853 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3168 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.3119 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.3713 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3168 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.3713 -DE/DX = 0.0 ! ! A15 A(5,4,7) 126.3119 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.0677 -DE/DX = 0.0 ! ! A17 A(1,5,6) 123.947 -DE/DX = 0.0 ! ! A18 A(4,5,6) 126.9853 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 120.6922 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.3078 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.6922 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 59.3078 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -120.6922 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 59.3078 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 120.6922 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -59.3078 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172244D+00 0.437801D+00 0.146035D+01 x -0.127776D+00 -0.324774D+00 -0.108333D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.115505D+00 -0.293585D+00 -0.979294D+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 0.459217D+02 0.680490D+01 0.757147D+01 aniso 0.325993D+02 0.483072D+01 0.537490D+01 xx 0.569505D+02 0.843919D+01 0.938987D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244537D+02 0.362367D+01 0.403187D+01 zx 0.291458D+01 0.431897D+00 0.480550D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.563610D+02 0.835183D+01 0.929267D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000001 0.00000000 -0.12581886 6 -2.23182500 0.00000000 -1.89375472 6 -1.38858529 -0.00000000 -4.29941425 6 1.38858530 -0.00000000 -4.29941425 6 2.23182502 -0.00000000 -1.89375472 1 4.18370208 -0.00000000 -1.27201057 1 2.54648460 -0.00000000 -5.99229986 1 -2.54648458 0.00000000 -5.99229986 1 -4.18370206 0.00000000 -1.27201057 1 0.00000001 1.65897833 1.13042736 1 0.00000001 -1.65897833 1.13042736 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172244D+00 0.437801D+00 0.146035D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172244D+00 0.437801D+00 0.146035D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.459217D+02 0.680490D+01 0.757147D+01 aniso 0.325993D+02 0.483072D+01 0.537490D+01 xx 0.537263D+02 0.796141D+01 0.885827D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244537D+02 0.362367D+01 0.403187D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.595852D+02 0.882961D+01 0.982427D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H6\BESSELMAN\25-Nov-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C5H6 cyclopentadiene\\0,1\C,0.049391311,0.,0.0446481596\C,-0.0485766 723,0.,1.5481416565\C,1.1950188445,0.,2.0707943183\C,2.1805273679,0.,0 .980591432\C,1.5353970166,0.,-0.2041036529\H,1.9839701863,0.,-1.190962 788\H,3.2559774751,0.,1.1267862858\H,1.4486831895,0.,3.1260763984\H,-0 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IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 2 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:30:35 2021.