Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/372615/Gau-1130353.inp" -scrdir="/scratch/webmo-1704971/372615/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1130354. 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 26-Mar-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------- C9H11(+1) 2-phenyl propyl cation -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 11 A13 12 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.48535 B2 1.48535 B3 1.09568 B4 1.11734 B5 1.10981 B6 1.41134 B7 1.42904 B8 1.3755 B9 1.39826 B10 1.39826 B11 1.3755 B12 1.07916 B13 1.08212 B14 1.08377 B15 1.08212 B16 1.07916 B17 1.09568 B18 1.11734 B19 1.10981 A1 113.57561 A2 115.55346 A3 107.74202 A4 109.37403 A5 123.21219 A6 121.23329 A7 120.98321 A8 119.8366 A9 120.82475 A10 119.8366 A11 118.59591 A12 120.04932 A13 119.58762 A14 120.04932 A15 118.59591 A16 115.55346 A17 107.74202 A18 109.37403 D1 170.15391 D2 -67.7758 D3 46.15239 D4 180. D5 -179.78792 D6 -179.7765 D7 -0.44224 D8 0.22197 D9 0.22197 D10 -179.94458 D11 -179.93469 D12 -179.77803 D13 -179.93469 D14 -179.94458 D15 170.15391 D16 -67.7758 D17 46.15239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 estimate D2E/DX2 ! ! R2 R(1,18) 1.0957 estimate D2E/DX2 ! ! R3 R(1,19) 1.1173 estimate D2E/DX2 ! ! R4 R(1,20) 1.1098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4854 estimate D2E/DX2 ! ! R6 R(2,7) 1.4113 estimate D2E/DX2 ! ! R7 R(3,4) 1.0957 estimate D2E/DX2 ! ! R8 R(3,5) 1.1173 estimate D2E/DX2 ! ! R9 R(3,6) 1.1098 estimate D2E/DX2 ! ! R10 R(7,8) 1.429 estimate D2E/DX2 ! ! R11 R(7,12) 1.429 estimate D2E/DX2 ! ! R12 R(8,9) 1.3755 estimate D2E/DX2 ! ! R13 R(8,17) 1.0792 estimate D2E/DX2 ! ! R14 R(9,10) 1.3983 estimate D2E/DX2 ! ! R15 R(9,16) 1.0821 estimate D2E/DX2 ! ! R16 R(10,11) 1.3983 estimate D2E/DX2 ! ! R17 R(10,15) 1.0838 estimate D2E/DX2 ! ! R18 R(11,12) 1.3755 estimate D2E/DX2 ! ! R19 R(11,14) 1.0821 estimate D2E/DX2 ! ! R20 R(12,13) 1.0792 estimate D2E/DX2 ! ! A1 A(2,1,18) 115.5535 estimate D2E/DX2 ! ! A2 A(2,1,19) 107.742 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.374 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.953 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4419 estimate D2E/DX2 ! ! A6 A(19,1,20) 105.2681 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.5756 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.2122 estimate D2E/DX2 ! ! A9 A(3,2,7) 123.2122 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.5535 estimate D2E/DX2 ! ! A11 A(2,3,5) 107.742 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.374 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.953 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4419 estimate D2E/DX2 ! ! A15 A(5,3,6) 105.2681 estimate D2E/DX2 ! ! A16 A(2,7,8) 121.2333 estimate D2E/DX2 ! ! A17 A(2,7,12) 121.2333 estimate D2E/DX2 ! ! A18 A(8,7,12) 117.5334 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.9832 estimate D2E/DX2 ! ! A20 A(7,8,17) 120.419 estimate D2E/DX2 ! ! A21 A(9,8,17) 118.5959 estimate D2E/DX2 ! ! A22 A(8,9,10) 119.8366 estimate D2E/DX2 ! ! A23 A(8,9,16) 120.1139 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.0493 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.8248 estimate D2E/DX2 ! ! A26 A(9,10,15) 119.5876 estimate D2E/DX2 ! ! A27 A(11,10,15) 119.5876 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.8366 estimate D2E/DX2 ! ! A29 A(10,11,14) 120.0493 estimate D2E/DX2 ! ! A30 A(12,11,14) 120.1139 estimate D2E/DX2 ! ! A31 A(7,12,11) 120.9832 estimate D2E/DX2 ! ! A32 A(7,12,13) 120.419 estimate D2E/DX2 ! ! A33 A(11,12,13) 118.5959 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 170.1539 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -9.8461 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -67.7758 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 112.2242 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 46.1524 estimate D2E/DX2 ! ! D6 D(20,1,2,7) -133.8476 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 170.1539 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -67.7758 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 46.1524 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -9.8461 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 112.2242 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -133.8476 estimate D2E/DX2 ! ! D13 D(1,2,7,8) -179.7879 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 0.2121 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 0.2121 estimate D2E/DX2 ! ! D16 D(3,2,7,12) -179.7879 estimate D2E/DX2 ! ! D17 D(2,7,8,9) -179.7765 estimate D2E/DX2 ! ! D18 D(2,7,8,17) -0.2832 estimate D2E/DX2 ! ! D19 D(12,7,8,9) 0.2235 estimate D2E/DX2 ! ! D20 D(12,7,8,17) 179.7168 estimate D2E/DX2 ! ! D21 D(2,7,12,11) -179.7765 estimate D2E/DX2 ! ! D22 D(2,7,12,13) -0.2832 estimate D2E/DX2 ! ! D23 D(8,7,12,11) 0.2235 estimate D2E/DX2 ! ! D24 D(8,7,12,13) 179.7168 estimate D2E/DX2 ! ! D25 D(7,8,9,10) -0.4422 estimate D2E/DX2 ! ! D26 D(7,8,9,16) 179.7145 estimate D2E/DX2 ! ! D27 D(17,8,9,10) -179.9446 estimate D2E/DX2 ! ! D28 D(17,8,9,16) 0.2122 estimate D2E/DX2 ! ! D29 D(8,9,10,11) 0.222 estimate D2E/DX2 ! ! D30 D(8,9,10,15) -179.778 estimate D2E/DX2 ! ! D31 D(16,9,10,11) -179.9347 estimate D2E/DX2 ! ! D32 D(16,9,10,15) 0.0653 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 0.222 estimate D2E/DX2 ! ! D34 D(9,10,11,14) -179.9347 estimate D2E/DX2 ! ! D35 D(15,10,11,12) -179.778 estimate D2E/DX2 ! ! D36 D(15,10,11,14) 0.0653 estimate D2E/DX2 ! ! D37 D(10,11,12,7) -0.4422 estimate D2E/DX2 ! ! D38 D(10,11,12,13) -179.9446 estimate D2E/DX2 ! ! D39 D(14,11,12,7) 179.7145 estimate D2E/DX2 ! ! D40 D(14,11,12,13) 0.2122 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= 103 maximum allowed number of steps= 120. 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 1.485355 3 6 0 1.361376 0.000000 2.079435 4 1 0 1.405015 0.169036 3.161114 5 1 0 1.834436 -0.985142 1.846699 6 1 0 1.988888 0.755053 1.561945 7 6 0 -1.180792 0.000000 2.258402 8 6 0 -1.131450 0.004523 3.686586 9 6 0 -2.285517 -0.000099 4.434988 10 6 0 -3.529153 0.000000 3.795841 11 6 0 -3.617549 0.000099 2.400375 12 6 0 -2.470035 -0.004523 1.641963 13 1 0 -2.561557 -0.003438 0.566693 14 1 0 -4.586605 0.001243 1.918809 15 1 0 -4.435891 0.000000 4.389468 16 1 0 -2.231729 -0.001243 5.515766 17 1 0 -0.182534 0.003439 4.200533 18 1 0 -0.973941 -0.169036 -0.472623 19 1 0 0.402514 0.985142 -0.340490 20 1 0 0.725276 -0.755053 -0.368160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485355 0.000000 3 C 2.485437 1.485355 0.000000 4 H 3.463421 2.193356 1.095676 0.000000 5 H 2.783156 2.113346 1.117343 1.801170 0.000000 6 H 2.639215 2.128767 1.109807 1.800462 1.770090 7 C 2.548460 1.411337 2.548460 2.744059 3.198688 8 C 3.856308 2.474999 2.965996 2.595542 3.627822 9 C 4.989259 3.731478 4.341482 3.907863 4.964228 10 C 5.182985 4.218207 5.182985 4.977697 5.791178 11 C 4.341482 3.731478 4.989259 5.082659 5.567890 12 C 2.965996 2.474999 3.856308 4.165807 4.419502 13 H 2.623495 2.721310 4.204499 4.742833 4.682618 14 H 4.971798 4.607042 5.950150 6.121355 6.496763 15 H 6.240558 5.301981 6.240558 5.971064 6.837629 16 H 5.950150 4.607042 4.971798 4.335815 5.564513 17 H 4.204499 2.721310 2.623495 1.904764 3.253612 18 H 1.095676 2.193356 3.463421 4.356348 3.732595 19 H 1.117343 2.113346 2.783156 3.732595 3.273563 20 H 1.109807 2.128767 2.639215 3.711033 2.487726 6 7 8 9 10 6 H 0.000000 7 C 3.331971 0.000000 8 C 3.848883 1.429043 0.000000 9 C 5.205302 2.440890 1.375500 0.000000 10 C 6.000765 2.806870 2.400196 1.398263 0.000000 11 C 5.718834 2.440890 2.799116 2.431863 1.398263 12 C 4.523865 1.429043 2.443844 2.799116 2.400196 13 H 4.719363 2.183668 3.432056 3.878133 3.371002 14 H 6.628174 3.422702 3.881127 3.409716 2.154403 15 H 7.059941 3.890644 3.378372 2.150855 1.083774 16 H 5.832520 3.422702 2.134607 1.082116 2.154403 17 H 3.498878 2.183668 1.079159 2.116016 3.371002 18 H 3.711033 2.744059 4.165807 5.082659 4.977697 19 H 2.487726 3.198688 4.419502 5.567890 5.791178 20 H 2.757254 3.331971 4.523865 5.718834 6.000765 11 12 13 14 15 11 C 0.000000 12 C 1.375500 0.000000 13 H 2.116016 1.079159 0.000000 14 H 1.082116 2.134607 2.434966 0.000000 15 H 2.150855 3.378372 4.257552 2.475252 0.000000 16 H 3.409716 3.881127 4.960052 4.299249 2.475252 17 H 3.878133 3.432056 4.343340 4.960052 4.257552 18 H 3.907863 2.595542 1.904764 4.335815 5.971064 19 H 4.964228 3.627822 3.253612 5.564513 6.837629 20 H 5.205302 3.848883 3.498878 5.832520 7.059941 16 17 18 19 20 16 H 0.000000 17 H 2.434966 0.000000 18 H 6.121355 4.742833 0.000000 19 H 6.496763 4.682618 1.801170 0.000000 20 H 6.628174 4.719363 1.800462 1.770090 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.242719 -2.390117 2 6 0 0.000000 0.000000 -1.576527 3 6 0 -0.000000 -1.242719 -2.390117 4 1 0 0.169036 -2.171605 -1.834147 5 1 0 -0.985142 -1.307115 -2.913380 6 1 0 0.755053 -1.153476 -3.198574 7 6 0 0.000000 0.000000 -0.165190 8 6 0 0.004523 -1.221914 0.575803 9 6 0 -0.000099 -1.215932 1.951282 10 6 0 -0.000000 -0.000000 2.641680 11 6 0 0.000099 1.215932 1.951282 12 6 0 -0.004523 1.221914 0.575803 13 1 0 -0.003439 2.171667 0.063405 14 1 0 0.001243 2.149624 2.498267 15 1 0 -0.000000 -0.000000 3.725454 16 1 0 -0.001243 -2.149624 2.498267 17 1 0 0.003439 -2.171667 0.063405 18 1 0 -0.169036 2.171605 -1.834147 19 1 0 0.985142 1.307115 -2.913380 20 1 0 -0.755053 1.153476 -3.198574 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4615779 1.1914373 0.8963072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.3245749327 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.75D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.42D-07 NBFU= 160 148 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -349.413643555 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.43493 -10.37700 -10.36871 -10.36868 -10.36859 Alpha occ. eigenvalues -- -10.34968 -10.34965 -10.34904 -10.34902 -1.05628 Alpha occ. eigenvalues -- -1.00531 -0.93636 -0.92368 -0.87909 -0.82021 Alpha occ. eigenvalues -- -0.78396 -0.73652 -0.69642 -0.65077 -0.64238 Alpha occ. eigenvalues -- -0.62447 -0.62273 -0.60920 -0.58071 -0.56105 Alpha occ. eigenvalues -- -0.55837 -0.55357 -0.55228 -0.53578 -0.51442 Alpha occ. eigenvalues -- -0.45752 -0.43922 Alpha virt. eigenvalues -- -0.29793 -0.18654 -0.16161 -0.13502 -0.10903 Alpha virt. eigenvalues -- -0.10566 -0.09522 -0.08733 -0.08554 -0.08057 Alpha virt. eigenvalues -- -0.05871 -0.05781 -0.05375 -0.05281 -0.05137 Alpha virt. eigenvalues -- -0.04318 -0.03918 -0.01949 -0.01795 -0.01537 Alpha virt. eigenvalues -- -0.00785 0.00374 0.00916 0.01105 0.01427 Alpha virt. eigenvalues -- 0.01614 0.02856 0.03022 0.03212 0.04698 Alpha virt. eigenvalues -- 0.05054 0.05615 0.05835 0.06006 0.06855 Alpha virt. eigenvalues -- 0.07295 0.08362 0.08520 0.09151 0.09454 Alpha virt. eigenvalues -- 0.10089 0.10533 0.11081 0.11616 0.12283 Alpha virt. eigenvalues -- 0.13066 0.13936 0.13956 0.14856 0.15839 Alpha virt. eigenvalues -- 0.17155 0.17834 0.18660 0.18869 0.19715 Alpha virt. eigenvalues -- 0.21598 0.24064 0.26628 0.27674 0.28732 Alpha virt. eigenvalues -- 0.29922 0.30454 0.32758 0.34437 0.35223 Alpha virt. eigenvalues -- 0.36539 0.36715 0.37148 0.37565 0.37635 Alpha virt. eigenvalues -- 0.38097 0.38644 0.39403 0.40702 0.41571 Alpha virt. eigenvalues -- 0.41577 0.43132 0.43775 0.43932 0.44099 Alpha virt. eigenvalues -- 0.45746 0.46467 0.46876 0.49311 0.49786 Alpha virt. eigenvalues -- 0.51124 0.51927 0.52640 0.54312 0.54501 Alpha virt. eigenvalues -- 0.55784 0.56182 0.56241 0.57342 0.59079 Alpha virt. eigenvalues -- 0.59592 0.61783 0.63063 0.65142 0.65195 Alpha virt. eigenvalues -- 0.65550 0.65967 0.66715 0.67747 0.69055 Alpha virt. eigenvalues -- 0.70950 0.72158 0.72705 0.76000 0.76735 Alpha virt. eigenvalues -- 0.80436 0.82796 0.85145 0.86790 0.86956 Alpha virt. eigenvalues -- 0.89531 0.90258 0.91388 0.96389 0.97148 Alpha virt. eigenvalues -- 0.97845 0.99802 1.02278 1.04155 1.04614 Alpha virt. eigenvalues -- 1.07602 1.07609 1.10912 1.12159 1.14383 Alpha virt. eigenvalues -- 1.16099 1.16508 1.17279 1.18131 1.19306 Alpha virt. eigenvalues -- 1.21545 1.21699 1.22677 1.30614 1.31189 Alpha virt. eigenvalues -- 1.31819 1.33596 1.34160 1.36406 1.37019 Alpha virt. eigenvalues -- 1.43215 1.43492 1.45647 1.46617 1.51345 Alpha virt. eigenvalues -- 1.52987 1.56602 1.58428 1.61385 1.65323 Alpha virt. eigenvalues -- 1.67628 1.72814 1.73838 1.75409 1.76282 Alpha virt. eigenvalues -- 1.80828 1.83057 1.85408 1.96660 1.97943 Alpha virt. eigenvalues -- 2.01456 2.01866 2.06911 2.07563 2.12462 Alpha virt. eigenvalues -- 2.13395 2.16248 2.16798 2.17024 2.18585 Alpha virt. eigenvalues -- 2.20982 2.23148 2.27034 2.40933 2.41544 Alpha virt. eigenvalues -- 2.45432 2.48103 2.49216 2.50106 2.51001 Alpha virt. eigenvalues -- 2.52616 2.54006 2.58375 2.59833 2.60507 Alpha virt. eigenvalues -- 2.62772 2.65767 2.66419 2.67099 2.67150 Alpha virt. eigenvalues -- 2.67484 2.70452 2.76486 2.78534 2.82112 Alpha virt. eigenvalues -- 2.84433 2.85822 2.91304 2.91339 2.93741 Alpha virt. eigenvalues -- 2.95846 2.97387 2.98117 2.99179 3.03738 Alpha virt. eigenvalues -- 3.09571 3.11134 3.11598 3.11628 3.13104 Alpha virt. eigenvalues -- 3.13790 3.15875 3.16093 3.21297 3.22131 Alpha virt. eigenvalues -- 3.24228 3.26500 3.29764 3.29817 3.32265 Alpha virt. eigenvalues -- 3.32340 3.34477 3.34727 3.37744 3.38138 Alpha virt. eigenvalues -- 3.40047 3.40211 3.42001 3.43198 3.44752 Alpha virt. eigenvalues -- 3.48354 3.49077 3.52352 3.53574 3.56176 Alpha virt. eigenvalues -- 3.58003 3.58874 3.59370 3.61727 3.63686 Alpha virt. eigenvalues -- 3.69616 3.71378 3.74701 3.74726 3.76826 Alpha virt. eigenvalues -- 3.79806 3.80847 3.87582 3.97453 3.98223 Alpha virt. eigenvalues -- 4.00050 4.03035 4.08496 4.13284 4.18437 Alpha virt. eigenvalues -- 4.37722 4.42782 4.44644 4.55297 4.61449 Alpha virt. eigenvalues -- 4.87167 5.09836 23.46990 23.69396 23.77985 Alpha virt. eigenvalues -- 23.82225 23.83669 23.85209 23.91678 24.03271 Alpha virt. eigenvalues -- 24.03492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.885175 -0.099492 -0.323787 -0.000739 -0.004944 -0.002240 2 C -0.099492 6.542108 -0.099492 -0.013662 0.044423 -0.019994 3 C -0.323787 -0.099492 5.885175 0.427679 0.329549 0.330374 4 H -0.000739 -0.013662 0.427679 0.509494 -0.015071 -0.020865 5 H -0.004944 0.044423 0.329549 -0.015071 0.480545 -0.021538 6 H -0.002240 -0.019994 0.330374 -0.020865 -0.021538 0.497493 7 C 0.161177 -1.196756 0.161177 -0.087555 -0.012590 0.045566 8 C -0.265535 0.089932 0.192437 0.019118 -0.013826 0.001069 9 C -0.033617 0.097446 -0.027970 0.041332 -0.005316 0.001102 10 C 0.003941 -0.096352 0.003941 -0.001258 -0.000136 0.000506 11 C -0.027970 0.097446 -0.033617 0.000736 0.001532 -0.000582 12 C 0.192437 0.089932 -0.265535 -0.018330 0.012329 0.004224 13 H -0.004211 0.004063 0.000017 0.000027 -0.000007 -0.000032 14 H 0.000938 -0.001169 0.000334 0.000000 -0.000000 -0.000000 15 H 0.000019 0.003594 0.000019 -0.000000 -0.000000 -0.000000 16 H 0.000334 -0.001169 0.000938 0.000035 -0.000001 -0.000002 17 H 0.000017 0.004063 -0.004211 0.005916 -0.000186 0.000178 18 H 0.427679 -0.013662 -0.000739 -0.000283 -0.000253 0.000412 19 H 0.329549 0.044423 -0.004944 -0.000253 0.000344 0.001257 20 H 0.330374 -0.019994 -0.002240 0.000412 0.001257 -0.001373 7 8 9 10 11 12 1 C 0.161177 -0.265535 -0.033617 0.003941 -0.027970 0.192437 2 C -1.196756 0.089932 0.097446 -0.096352 0.097446 0.089932 3 C 0.161177 0.192437 -0.027970 0.003941 -0.033617 -0.265535 4 H -0.087555 0.019118 0.041332 -0.001258 0.000736 -0.018330 5 H -0.012590 -0.013826 -0.005316 -0.000136 0.001532 0.012329 6 H 0.045566 0.001069 0.001102 0.000506 -0.000582 0.004224 7 C 6.402966 0.129133 -0.050993 -0.216808 -0.050993 0.129133 8 C 0.129133 5.794498 -0.174168 0.226086 -0.437268 0.278111 9 C -0.050993 -0.174168 5.869553 0.240950 0.365712 -0.437268 10 C -0.216808 0.226086 0.240950 4.991529 0.240950 0.226086 11 C -0.050993 -0.437268 0.365712 0.240950 5.869553 -0.174168 12 C 0.129133 0.278111 -0.437268 0.226086 -0.174168 5.794498 13 H -0.062941 0.015711 -0.008021 0.017125 -0.055659 0.431594 14 H 0.019962 -0.003332 0.015910 -0.055765 0.408039 -0.032970 15 H -0.002292 0.023644 -0.067893 0.434022 -0.067893 0.023644 16 H 0.019962 -0.032970 0.408039 -0.055765 0.015910 -0.003332 17 H -0.062941 0.431594 -0.055659 0.017125 -0.008021 0.015711 18 H -0.087555 -0.018330 0.000736 -0.001258 0.041332 0.019118 19 H -0.012590 0.012329 0.001532 -0.000136 -0.005316 -0.013826 20 H 0.045566 0.004224 -0.000582 0.000506 0.001102 0.001069 13 14 15 16 17 18 1 C -0.004211 0.000938 0.000019 0.000334 0.000017 0.427679 2 C 0.004063 -0.001169 0.003594 -0.001169 0.004063 -0.013662 3 C 0.000017 0.000334 0.000019 0.000938 -0.004211 -0.000739 4 H 0.000027 0.000000 -0.000000 0.000035 0.005916 -0.000283 5 H -0.000007 -0.000000 -0.000000 -0.000001 -0.000186 -0.000253 6 H -0.000032 -0.000000 -0.000000 -0.000002 0.000178 0.000412 7 C -0.062941 0.019962 -0.002292 0.019962 -0.062941 -0.087555 8 C 0.015711 -0.003332 0.023644 -0.032970 0.431594 -0.018330 9 C -0.008021 0.015910 -0.067893 0.408039 -0.055659 0.000736 10 C 0.017125 -0.055765 0.434022 -0.055765 0.017125 -0.001258 11 C -0.055659 0.408039 -0.067893 0.015910 -0.008021 0.041332 12 C 0.431594 -0.032970 0.023644 -0.003332 0.015711 0.019118 13 H 0.541105 -0.005214 -0.000300 0.000073 -0.000333 0.005916 14 H -0.005214 0.521433 -0.004257 -0.000252 0.000073 0.000035 15 H -0.000300 -0.004257 0.513743 -0.004257 -0.000300 -0.000000 16 H 0.000073 -0.000252 -0.004257 0.521433 -0.005214 0.000000 17 H -0.000333 0.000073 -0.000300 -0.005214 0.541105 0.000027 18 H 0.005916 0.000035 -0.000000 0.000000 0.000027 0.509494 19 H -0.000186 -0.000001 -0.000000 -0.000000 -0.000007 -0.015071 20 H 0.000178 -0.000002 -0.000000 -0.000000 -0.000032 -0.020865 19 20 1 C 0.329549 0.330374 2 C 0.044423 -0.019994 3 C -0.004944 -0.002240 4 H -0.000253 0.000412 5 H 0.000344 0.001257 6 H 0.001257 -0.001373 7 C -0.012590 0.045566 8 C 0.012329 0.004224 9 C 0.001532 -0.000582 10 C -0.000136 0.000506 11 C -0.005316 0.001102 12 C -0.013826 0.001069 13 H -0.000186 0.000178 14 H -0.000001 -0.000002 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000007 -0.000032 18 H -0.015071 -0.020865 19 H 0.480545 -0.021538 20 H -0.021538 0.497493 Mulliken charges: 1 1 C -0.569104 2 C 0.544315 3 C -0.569104 4 H 0.153267 5 H 0.203889 6 H 0.184446 7 C 0.729370 8 C -0.272456 9 C -0.180826 10 C 0.024712 11 C -0.180826 12 C -0.272456 13 H 0.121094 14 H 0.136238 15 H 0.148507 16 H 0.136238 17 H 0.121094 18 H 0.153267 19 H 0.203889 20 H 0.184446 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027503 2 C 0.544315 3 C -0.027503 7 C 0.729370 8 C -0.151362 9 C -0.044588 10 C 0.173219 11 C -0.044588 12 C -0.151362 Electronic spatial extent (au): = 1289.2757 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5822 Tot= 1.5822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0113 YY= -39.0368 ZZ= -21.3524 XY= 0.1555 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8778 YY= -0.9033 ZZ= 16.7811 XY= 0.1555 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.6422 XYY= -0.0000 XXY= 0.0000 XXZ= -9.7554 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7950 XYZ= -0.7157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.9545 YYYY= -396.7881 ZZZZ= -914.2521 XXXY= 1.6852 XXXZ= -0.0000 YYYX= -1.3744 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -93.2577 XXZZ= -204.7229 YYZZ= -225.1569 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.0673 N-N= 4.103245749327D+02 E-N=-1.618389987715D+03 KE= 3.476989551271D+02 Symmetry A KE= 2.236684857434D+02 Symmetry B KE= 1.240304693836D+02 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 0.002992793 0.001897499 -0.007622393 2 6 0.001146010 -0.000000000 -0.000750277 3 6 0.008183169 -0.001897499 0.000305650 4 1 0.000813514 -0.001415399 -0.008178221 5 1 -0.004461912 0.010150149 0.003260443 6 1 -0.004907423 -0.006874154 0.004804714 7 6 -0.000714640 0.000000000 0.000467865 8 6 0.000006220 -0.000570056 -0.000303233 9 6 -0.000092781 0.000102933 -0.000041671 10 6 0.000026054 -0.000000000 -0.000017057 11 6 0.000001084 -0.000102933 0.000101704 12 6 0.000280410 0.000570056 0.000115580 13 1 -0.000003079 -0.000121318 -0.000038887 14 1 0.000006351 -0.000019647 0.000005338 15 1 0.000010521 -0.000000000 -0.000006888 16 1 -0.000002352 0.000019647 -0.000007956 17 1 0.000034410 0.000121318 0.000018375 18 1 0.007820982 0.001415399 0.002525341 19 1 -0.004772885 -0.010150149 0.002785447 20 1 -0.006366447 0.006874154 0.002576126 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150149 RMS 0.003511654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011517556 RMS 0.002542861 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00960 0.00960 0.01239 0.01741 0.01852 Eigenvalues --- 0.01939 0.02005 0.02062 0.02112 0.02192 Eigenvalues --- 0.02204 0.02277 0.02292 0.06798 0.06798 Eigenvalues --- 0.07839 0.07839 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23446 0.25000 0.25000 0.25000 0.31835 Eigenvalues --- 0.31835 0.32620 0.32620 0.33964 0.33964 Eigenvalues --- 0.34165 0.34165 0.35542 0.35740 0.35740 Eigenvalues --- 0.36096 0.36096 0.38922 0.40048 0.43792 Eigenvalues --- 0.44510 0.44676 0.47716 0.49934 RFO step: Lambda=-1.93440481D-03 EMin= 9.59679408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01544118 RMS(Int)= 0.00018913 Iteration 2 RMS(Cart)= 0.00022525 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000564 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80691 -0.00026 0.00000 -0.00077 -0.00077 2.80614 R2 2.07053 -0.00826 0.00000 -0.02404 -0.02404 2.04649 R3 2.11147 -0.01152 0.00000 -0.03596 -0.03596 2.07551 R4 2.09723 -0.00969 0.00000 -0.02954 -0.02954 2.06770 R5 2.80691 -0.00026 0.00000 -0.00077 -0.00077 2.80614 R6 2.66704 0.00054 0.00000 0.00122 0.00122 2.66826 R7 2.07053 -0.00826 0.00000 -0.02404 -0.02404 2.04649 R8 2.11147 -0.01152 0.00000 -0.03596 -0.03596 2.07551 R9 2.09723 -0.00969 0.00000 -0.02954 -0.02954 2.06770 R10 2.70050 -0.00027 0.00000 -0.00066 -0.00066 2.69984 R11 2.70050 -0.00027 0.00000 -0.00066 -0.00066 2.69984 R12 2.59932 0.00003 0.00000 0.00006 0.00006 2.59938 R13 2.03932 0.00004 0.00000 0.00011 0.00011 2.03942 R14 2.64233 -0.00010 0.00000 -0.00019 -0.00019 2.64214 R15 2.04490 -0.00001 0.00000 -0.00002 -0.00002 2.04488 R16 2.64233 -0.00010 0.00000 -0.00019 -0.00019 2.64214 R17 2.04804 -0.00001 0.00000 -0.00004 -0.00004 2.04800 R18 2.59932 0.00003 0.00000 0.00006 0.00006 2.59938 R19 2.04490 -0.00001 0.00000 -0.00002 -0.00002 2.04488 R20 2.03932 0.00004 0.00000 0.00011 0.00011 2.03942 A1 2.01679 0.00123 0.00000 0.00753 0.00752 2.02430 A2 1.88045 0.00065 0.00000 0.00341 0.00340 1.88386 A3 1.90894 0.00064 0.00000 0.00460 0.00458 1.91352 A4 1.90159 -0.00122 0.00000 -0.00873 -0.00873 1.89285 A5 1.91012 -0.00092 0.00000 -0.00469 -0.00472 1.90541 A6 1.83727 -0.00053 0.00000 -0.00305 -0.00306 1.83421 A7 1.98227 0.00028 0.00000 0.00113 0.00113 1.98340 A8 2.15046 -0.00014 0.00000 -0.00057 -0.00057 2.14989 A9 2.15046 -0.00014 0.00000 -0.00057 -0.00057 2.14989 A10 2.01679 0.00123 0.00000 0.00753 0.00752 2.02430 A11 1.88045 0.00065 0.00000 0.00341 0.00340 1.88386 A12 1.90894 0.00064 0.00000 0.00460 0.00458 1.91352 A13 1.90159 -0.00122 0.00000 -0.00873 -0.00873 1.89285 A14 1.91012 -0.00092 0.00000 -0.00469 -0.00472 1.90541 A15 1.83727 -0.00053 0.00000 -0.00305 -0.00306 1.83421 A16 2.11592 -0.00002 0.00000 -0.00007 -0.00007 2.11585 A17 2.11592 -0.00002 0.00000 -0.00007 -0.00007 2.11585 A18 2.05135 0.00005 0.00000 0.00015 0.00015 2.05150 A19 2.11156 0.00000 0.00000 0.00000 -0.00000 2.11155 A20 2.10171 -0.00000 0.00000 0.00002 0.00001 2.10172 A21 2.06989 -0.00000 0.00000 0.00002 0.00001 2.06990 A22 2.09154 -0.00000 0.00000 0.00003 0.00002 2.09157 A23 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A24 2.09526 -0.00000 0.00000 -0.00002 -0.00002 2.09523 A25 2.10879 -0.00005 0.00000 -0.00017 -0.00017 2.10862 A26 2.08720 0.00003 0.00000 0.00009 0.00009 2.08728 A27 2.08720 0.00003 0.00000 0.00009 0.00009 2.08728 A28 2.09154 -0.00000 0.00000 0.00003 0.00002 2.09157 A29 2.09526 -0.00000 0.00000 -0.00002 -0.00002 2.09523 A30 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A31 2.11156 0.00000 0.00000 0.00000 -0.00000 2.11155 A32 2.10171 -0.00000 0.00000 0.00002 0.00001 2.10172 A33 2.06989 -0.00000 0.00000 0.00002 0.00001 2.06990 D1 2.96975 -0.00008 0.00000 -0.01793 -0.01793 2.95182 D2 -0.17185 -0.00008 0.00000 -0.01793 -0.01793 -0.18977 D3 -1.18291 -0.00033 0.00000 -0.02157 -0.02157 -1.20448 D4 1.95868 -0.00033 0.00000 -0.02157 -0.02157 1.93711 D5 0.80551 -0.00029 0.00000 -0.02103 -0.02104 0.78448 D6 -2.33608 -0.00029 0.00000 -0.02103 -0.02104 -2.35712 D7 2.96975 -0.00008 0.00000 -0.01793 -0.01793 2.95182 D8 -1.18291 -0.00033 0.00000 -0.02157 -0.02157 -1.20448 D9 0.80551 -0.00029 0.00000 -0.02103 -0.02104 0.78448 D10 -0.17185 -0.00008 0.00000 -0.01793 -0.01793 -0.18977 D11 1.95868 -0.00033 0.00000 -0.02157 -0.02157 1.93711 D12 -2.33608 -0.00029 0.00000 -0.02103 -0.02104 -2.35712 D13 -3.13789 -0.00025 0.00000 -0.01166 -0.01166 3.13363 D14 0.00370 -0.00025 0.00000 -0.01166 -0.01166 -0.00796 D15 0.00370 -0.00025 0.00000 -0.01166 -0.01166 -0.00796 D16 -3.13789 -0.00025 0.00000 -0.01166 -0.01166 3.13363 D17 -3.13769 -0.00004 0.00000 -0.00156 -0.00156 -3.13925 D18 -0.00494 0.00007 0.00000 0.00309 0.00309 -0.00185 D19 0.00390 -0.00004 0.00000 -0.00156 -0.00156 0.00235 D20 3.13665 0.00007 0.00000 0.00309 0.00309 3.13974 D21 -3.13769 -0.00004 0.00000 -0.00156 -0.00156 -3.13925 D22 -0.00494 0.00007 0.00000 0.00309 0.00309 -0.00185 D23 0.00390 -0.00004 0.00000 -0.00156 -0.00156 0.00235 D24 3.13665 0.00007 0.00000 0.00309 0.00309 3.13974 D25 -0.00772 0.00007 0.00000 0.00308 0.00308 -0.00464 D26 3.13661 0.00005 0.00000 0.00229 0.00229 3.13890 D27 -3.14063 -0.00003 0.00000 -0.00149 -0.00149 3.14107 D28 0.00370 -0.00005 0.00000 -0.00228 -0.00228 0.00143 D29 0.00387 -0.00004 0.00000 -0.00154 -0.00154 0.00233 D30 -3.13772 -0.00004 0.00000 -0.00154 -0.00154 -3.13926 D31 -3.14045 -0.00002 0.00000 -0.00076 -0.00076 -3.14121 D32 0.00114 -0.00002 0.00000 -0.00076 -0.00076 0.00038 D33 0.00387 -0.00004 0.00000 -0.00154 -0.00154 0.00233 D34 -3.14045 -0.00002 0.00000 -0.00076 -0.00076 -3.14121 D35 -3.13772 -0.00004 0.00000 -0.00154 -0.00154 -3.13926 D36 0.00114 -0.00002 0.00000 -0.00076 -0.00076 0.00038 D37 -0.00772 0.00007 0.00000 0.00308 0.00308 -0.00464 D38 -3.14063 -0.00003 0.00000 -0.00149 -0.00149 3.14107 D39 3.13661 0.00005 0.00000 0.00229 0.00229 3.13890 D40 0.00370 -0.00005 0.00000 -0.00228 -0.00228 0.00143 Item Value Threshold Converged? Maximum Force 0.011518 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.057620 0.001800 NO RMS Displacement 0.015376 0.001200 NO Predicted change in Energy=-9.782899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000176 -0.005195 -0.000242 2 6 0 0.001010 0.000000 1.484694 3 6 0 1.361669 0.005195 2.079371 4 1 0 1.413140 0.192676 3.144731 5 1 0 1.823728 -0.970072 1.875295 6 1 0 1.989026 0.732839 1.555747 7 6 0 -1.180321 0.000000 2.258094 8 6 0 -1.130884 -0.004618 3.685926 9 6 0 -2.284944 -0.007362 4.434408 10 6 0 -3.528532 0.000000 3.795434 11 6 0 -3.616789 0.007362 2.400081 12 6 0 -2.469204 0.004618 1.641709 13 1 0 -2.560646 0.009929 0.566387 14 1 0 -4.585794 0.013374 1.918476 15 1 0 -4.435253 0.000000 4.389051 16 1 0 -2.231099 -0.013374 5.515155 17 1 0 -0.181889 -0.009929 4.199821 18 1 0 -0.955675 -0.192676 -0.473518 19 1 0 0.372023 0.970072 -0.342113 20 1 0 0.731011 -0.732839 -0.365808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484945 0.000000 3 C 2.485671 1.484945 0.000000 4 H 3.453473 2.187913 1.082955 0.000000 5 H 2.788184 2.101407 1.098314 1.769756 0.000000 6 H 2.630840 2.119979 1.094178 1.774342 1.740500 7 C 2.548270 1.411981 2.548270 2.747598 3.179919 8 C 3.855792 2.475203 2.965457 2.608424 3.597252 9 C 4.988777 3.731816 4.340984 3.921621 4.935287 10 C 5.182563 4.218671 5.182563 4.988052 5.768419 11 C 4.340984 3.731816 4.988777 5.088127 5.552477 12 C 2.965457 2.475203 3.855792 4.167378 4.408384 13 H 2.622805 2.721299 4.204010 4.740489 4.679357 14 H 4.971211 4.607289 5.949644 6.125607 6.484674 15 H 6.240108 5.302426 6.240108 5.982405 6.814313 16 H 5.949644 4.607289 4.971211 4.352224 5.532222 17 H 4.204010 2.721299 2.622805 1.923118 3.216799 18 H 1.082955 2.187913 3.453473 4.341833 3.721068 19 H 1.098314 2.101407 2.788184 3.721068 3.284586 20 H 1.094178 2.119979 2.630840 3.694017 2.504566 6 7 8 9 10 6 H 0.000000 7 C 3.327928 0.000000 8 C 3.849070 1.428695 0.000000 9 C 5.205901 2.440612 1.375532 0.000000 10 C 5.999724 2.806690 2.400152 1.398161 0.000000 11 C 5.715276 2.440612 2.798797 2.431566 1.398161 12 C 4.518131 1.428695 2.443361 2.798797 2.400152 13 H 4.711789 2.183408 3.431612 3.877873 3.371001 14 H 6.624006 3.422391 3.880800 3.409436 2.154287 15 H 7.059464 3.890445 3.378352 2.150800 1.083755 16 H 5.834655 3.422391 2.134626 1.082104 2.154287 17 H 3.500814 2.183408 1.079216 2.116100 3.371001 18 H 3.694017 2.747598 4.167378 5.088127 4.988052 19 H 2.504566 3.179919 4.408384 5.552477 5.768419 20 H 2.724553 3.327928 4.518131 5.715276 5.999724 11 12 13 14 15 11 C 0.000000 12 C 1.375532 0.000000 13 H 2.116100 1.079216 0.000000 14 H 1.082104 2.134626 2.435032 0.000000 15 H 2.150800 3.378352 4.257583 2.475194 0.000000 16 H 3.409436 3.880800 4.959784 4.299000 2.475194 17 H 3.877873 3.431612 4.342893 4.959784 4.257583 18 H 3.921621 2.608424 1.923118 4.352224 5.982405 19 H 4.935287 3.597252 3.216799 5.532222 6.814313 20 H 5.205901 3.849070 3.500814 5.834655 7.059464 16 17 18 19 20 16 H 0.000000 17 H 2.435032 0.000000 18 H 6.125607 4.740489 0.000000 19 H 6.484674 4.679357 1.769756 0.000000 20 H 6.624006 4.711789 1.774342 1.740500 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009893 1.242796 -2.389909 2 6 0 -0.000000 -0.000000 -1.577246 3 6 0 0.009893 -1.242796 -2.389909 4 1 0 0.200849 -2.161605 -1.849431 5 1 0 -0.965056 -1.328831 -2.888271 6 1 0 0.737175 -1.145587 -3.201597 7 6 0 -0.000000 -0.000000 -0.165265 8 6 0 0.000000 -1.221680 0.575456 9 6 0 -0.002766 -1.215780 1.950972 10 6 0 0.000000 0.000000 2.641425 11 6 0 0.002766 1.215780 1.950972 12 6 0 0.000000 1.221680 0.575456 13 1 0 0.001720 2.171446 0.062963 14 1 0 0.005249 2.149494 2.497893 15 1 0 0.000000 0.000000 3.725180 16 1 0 -0.005249 -2.149494 2.497893 17 1 0 -0.001720 -2.171446 0.062963 18 1 0 -0.200849 2.161605 -1.849431 19 1 0 0.965056 1.328831 -2.888271 20 1 0 -0.737175 1.145587 -3.201597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4648160 1.1922918 0.8966668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.6943632772 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.76D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.40D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001149 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -349.414638035 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0046 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 0.000856406 0.000207396 0.000038102 2 6 -0.000393697 0.000000000 0.000257748 3 6 0.000307605 -0.000207396 -0.000800163 4 1 -0.000286297 0.000242443 0.000421435 5 1 -0.000167310 -0.000145704 0.000281220 6 1 -0.000112147 -0.000125001 -0.000111418 7 6 -0.000035813 0.000000000 0.000023446 8 6 0.000171934 0.000097718 -0.000079065 9 6 -0.000001143 -0.000098601 0.000029613 10 6 0.000009196 -0.000000000 -0.000006021 11 6 -0.000027598 0.000098601 -0.000010797 12 6 0.000141232 -0.000097718 -0.000125961 13 1 0.000117226 0.000045918 -0.000145663 14 1 0.000001937 0.000023677 -0.000004603 15 1 0.000001249 -0.000000000 -0.000000818 16 1 0.000004994 -0.000023677 0.000000066 17 1 0.000180390 -0.000045918 -0.000049183 18 1 -0.000500766 -0.000242443 0.000093844 19 1 -0.000324664 0.000145704 0.000040868 20 1 0.000057264 0.000125001 0.000147349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856406 RMS 0.000221395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673648 RMS 0.000181673 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.94D-04 DEPred=-9.78D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2103D-01 Trust test= 1.02D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00920 0.00960 0.01239 0.01741 0.01852 Eigenvalues --- 0.01928 0.02007 0.02062 0.02112 0.02193 Eigenvalues --- 0.02204 0.02277 0.02292 0.06724 0.06725 Eigenvalues --- 0.07787 0.07795 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16211 0.22000 0.22000 Eigenvalues --- 0.23407 0.24984 0.25000 0.25000 0.31835 Eigenvalues --- 0.31868 0.32460 0.32620 0.33929 0.33964 Eigenvalues --- 0.34165 0.35354 0.35542 0.35740 0.35740 Eigenvalues --- 0.36096 0.36143 0.38971 0.40048 0.43936 Eigenvalues --- 0.44516 0.44675 0.47716 0.49934 RFO step: Lambda=-6.74625144D-05 EMin= 9.20262590D-03 Quartic linear search produced a step of 0.01336. Iteration 1 RMS(Cart)= 0.01303959 RMS(Int)= 0.00013316 Iteration 2 RMS(Cart)= 0.00013792 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80614 -0.00032 -0.00001 -0.00097 -0.00098 2.80516 R2 2.04649 0.00044 -0.00032 0.00092 0.00060 2.04709 R3 2.07551 0.00001 -0.00048 -0.00057 -0.00105 2.07447 R4 2.06770 -0.00009 -0.00039 -0.00077 -0.00117 2.06653 R5 2.80614 -0.00032 -0.00001 -0.00097 -0.00098 2.80516 R6 2.66826 -0.00067 0.00002 -0.00154 -0.00152 2.66674 R7 2.04649 0.00044 -0.00032 0.00092 0.00060 2.04709 R8 2.07551 0.00001 -0.00048 -0.00057 -0.00105 2.07447 R9 2.06770 -0.00009 -0.00039 -0.00077 -0.00117 2.06653 R10 2.69984 -0.00022 -0.00001 -0.00057 -0.00058 2.69926 R11 2.69984 -0.00022 -0.00001 -0.00057 -0.00058 2.69926 R12 2.59938 0.00001 0.00000 0.00002 0.00002 2.59940 R13 2.03942 0.00014 0.00000 0.00038 0.00038 2.03981 R14 2.64214 0.00013 -0.00000 0.00030 0.00030 2.64244 R15 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R16 2.64214 0.00013 -0.00000 0.00030 0.00030 2.64244 R17 2.04800 -0.00000 -0.00000 -0.00000 -0.00001 2.04800 R18 2.59938 0.00001 0.00000 0.00002 0.00002 2.59940 R19 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R20 2.03942 0.00014 0.00000 0.00038 0.00038 2.03981 A1 2.02430 -0.00046 0.00010 -0.00326 -0.00316 2.02115 A2 1.88386 0.00005 0.00005 0.00046 0.00050 1.88436 A3 1.91352 -0.00004 0.00006 0.00013 0.00019 1.91371 A4 1.89285 0.00011 -0.00012 -0.00004 -0.00016 1.89269 A5 1.90541 0.00023 -0.00006 0.00118 0.00111 1.90652 A6 1.83421 0.00017 -0.00004 0.00203 0.00199 1.83620 A7 1.98340 0.00020 0.00002 0.00084 0.00085 1.98425 A8 2.14989 -0.00010 -0.00001 -0.00042 -0.00043 2.14947 A9 2.14989 -0.00010 -0.00001 -0.00042 -0.00043 2.14947 A10 2.02430 -0.00046 0.00010 -0.00326 -0.00316 2.02115 A11 1.88386 0.00005 0.00005 0.00046 0.00050 1.88436 A12 1.91352 -0.00004 0.00006 0.00013 0.00019 1.91371 A13 1.89285 0.00011 -0.00012 -0.00004 -0.00016 1.89269 A14 1.90541 0.00023 -0.00006 0.00118 0.00111 1.90652 A15 1.83421 0.00017 -0.00004 0.00203 0.00199 1.83620 A16 2.11585 -0.00021 -0.00000 -0.00082 -0.00082 2.11502 A17 2.11585 -0.00021 -0.00000 -0.00082 -0.00082 2.11502 A18 2.05150 0.00042 0.00000 0.00165 0.00165 2.05314 A19 2.11155 -0.00019 -0.00000 -0.00086 -0.00087 2.11069 A20 2.10172 -0.00004 0.00000 -0.00041 -0.00041 2.10131 A21 2.06990 0.00022 0.00000 0.00126 0.00126 2.07116 A22 2.09157 -0.00006 0.00000 -0.00020 -0.00021 2.09136 A23 2.09638 0.00003 0.00000 0.00007 0.00007 2.09645 A24 2.09523 0.00004 -0.00000 0.00013 0.00013 2.09537 A25 2.10862 0.00008 -0.00000 0.00047 0.00047 2.10909 A26 2.08728 -0.00004 0.00000 -0.00024 -0.00023 2.08705 A27 2.08728 -0.00004 0.00000 -0.00024 -0.00023 2.08705 A28 2.09157 -0.00006 0.00000 -0.00020 -0.00021 2.09136 A29 2.09523 0.00004 -0.00000 0.00013 0.00013 2.09537 A30 2.09638 0.00003 0.00000 0.00007 0.00007 2.09645 A31 2.11155 -0.00019 -0.00000 -0.00086 -0.00087 2.11069 A32 2.10172 -0.00004 0.00000 -0.00041 -0.00041 2.10131 A33 2.06990 0.00022 0.00000 0.00126 0.00126 2.07116 D1 2.95182 -0.00018 -0.00024 -0.02092 -0.02116 2.93066 D2 -0.18977 -0.00018 -0.00024 -0.02092 -0.02116 -0.21093 D3 -1.20448 -0.00032 -0.00029 -0.02284 -0.02313 -1.22761 D4 1.93711 -0.00032 -0.00029 -0.02284 -0.02313 1.91398 D5 0.78448 -0.00011 -0.00028 -0.02013 -0.02042 0.76406 D6 -2.35712 -0.00011 -0.00028 -0.02013 -0.02042 -2.37753 D7 2.95182 -0.00018 -0.00024 -0.02092 -0.02116 2.93066 D8 -1.20448 -0.00032 -0.00029 -0.02284 -0.02313 -1.22761 D9 0.78448 -0.00011 -0.00028 -0.02013 -0.02042 0.76406 D10 -0.18977 -0.00018 -0.00024 -0.02092 -0.02116 -0.21093 D11 1.93711 -0.00032 -0.00029 -0.02284 -0.02313 1.91398 D12 -2.35712 -0.00011 -0.00028 -0.02013 -0.02042 -2.37753 D13 3.13363 -0.00014 -0.00016 -0.00744 -0.00759 3.12604 D14 -0.00796 -0.00014 -0.00016 -0.00744 -0.00759 -0.01555 D15 -0.00796 -0.00014 -0.00016 -0.00744 -0.00759 -0.01555 D16 3.13363 -0.00014 -0.00016 -0.00744 -0.00759 3.12604 D17 -3.13925 0.00003 -0.00002 0.00155 0.00153 -3.13772 D18 -0.00185 -0.00003 0.00004 -0.00156 -0.00152 -0.00337 D19 0.00235 0.00003 -0.00002 0.00155 0.00153 0.00387 D20 3.13974 -0.00003 0.00004 -0.00156 -0.00152 3.13822 D21 -3.13925 0.00003 -0.00002 0.00155 0.00153 -3.13772 D22 -0.00185 -0.00003 0.00004 -0.00156 -0.00152 -0.00337 D23 0.00235 0.00003 -0.00002 0.00155 0.00153 0.00387 D24 3.13974 -0.00003 0.00004 -0.00156 -0.00152 3.13822 D25 -0.00464 -0.00007 0.00004 -0.00306 -0.00302 -0.00766 D26 3.13890 -0.00004 0.00003 -0.00198 -0.00195 3.13695 D27 3.14107 -0.00000 -0.00002 -0.00000 -0.00002 3.14105 D28 0.00143 0.00002 -0.00003 0.00108 0.00105 0.00247 D29 0.00233 0.00003 -0.00002 0.00154 0.00152 0.00385 D30 -3.13926 0.00003 -0.00002 0.00154 0.00152 -3.13774 D31 -3.14121 0.00001 -0.00001 0.00046 0.00045 -3.14076 D32 0.00038 0.00001 -0.00001 0.00046 0.00045 0.00084 D33 0.00233 0.00003 -0.00002 0.00154 0.00152 0.00385 D34 -3.14121 0.00001 -0.00001 0.00046 0.00045 -3.14076 D35 -3.13926 0.00003 -0.00002 0.00154 0.00152 -3.13774 D36 0.00038 0.00001 -0.00001 0.00046 0.00045 0.00084 D37 -0.00464 -0.00007 0.00004 -0.00306 -0.00302 -0.00766 D38 3.14107 -0.00000 -0.00002 -0.00000 -0.00002 3.14105 D39 3.13890 -0.00004 0.00003 -0.00198 -0.00195 3.13695 D40 0.00143 0.00002 -0.00003 0.00108 0.00105 0.00247 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.051373 0.001800 NO RMS Displacement 0.013043 0.001200 NO Predicted change in Energy=-3.465345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000553 -0.009021 0.000367 2 6 0 0.000901 0.000000 1.484765 3 6 0 1.360819 0.009021 2.079795 4 1 0 1.409692 0.219862 3.141226 5 1 0 1.815788 -0.973633 1.899597 6 1 0 1.992933 0.720824 1.541612 7 6 0 -1.179756 0.000000 2.257724 8 6 0 -1.129170 -0.010134 3.685180 9 6 0 -2.283278 -0.014654 4.433596 10 6 0 -3.526820 0.000000 3.794313 11 6 0 -3.615378 0.014654 2.398879 12 6 0 -2.467834 0.010134 1.640437 13 1 0 -2.557945 0.021144 0.564842 14 1 0 -4.584400 0.026687 1.917420 15 1 0 -4.433540 0.000000 4.387929 16 1 0 -2.229574 -0.026687 5.514300 17 1 0 -0.179393 -0.021144 4.197963 18 1 0 -0.953842 -0.219862 -0.468956 19 1 0 0.346574 0.973633 -0.344555 20 1 0 0.745530 -0.720824 -0.363735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484426 0.000000 3 C 2.485494 1.484426 0.000000 4 H 3.450532 2.185611 1.083272 0.000000 5 H 2.799400 2.100919 1.097760 1.769459 0.000000 6 H 2.623375 2.119200 1.093559 1.774795 1.740895 7 C 2.546814 1.411175 2.546814 2.744842 3.170094 8 C 3.853780 2.473659 2.962714 2.606647 3.576229 9 C 4.986420 3.730053 4.338247 3.919598 4.913566 10 C 5.179641 4.216495 5.179641 4.984378 5.751641 11 C 4.338247 3.730053 4.986420 5.083751 5.542883 12 C 2.962714 2.473659 3.853780 4.163120 4.402769 13 H 2.619122 2.719264 4.201422 4.734912 4.679817 14 H 4.968704 4.605745 5.947462 6.120797 6.477913 15 H 6.237160 5.300248 6.237160 5.978793 6.796606 16 H 5.947462 4.605745 4.968704 4.351612 5.507062 17 H 4.201422 2.719264 2.619122 1.923530 3.189117 18 H 1.083272 2.185611 3.450532 4.337403 3.721432 19 H 1.097760 2.100919 2.799400 3.721432 3.314611 20 H 1.093559 2.119200 2.623375 3.689275 2.516353 6 7 8 9 10 6 H 0.000000 7 C 3.331420 0.000000 8 C 3.857034 1.428388 0.000000 9 C 5.214449 2.439753 1.375541 0.000000 10 C 6.005158 2.805320 2.400154 1.398319 0.000000 11 C 5.717231 2.439753 2.799360 2.432165 1.398319 12 C 4.518107 1.428388 2.444055 2.799360 2.400154 13 H 4.706817 2.183049 3.432038 3.878657 3.371743 14 H 6.624528 3.421713 3.881359 3.409988 2.154511 15 H 7.065455 3.889072 3.378286 2.150797 1.083753 16 H 5.845561 3.421713 2.134677 1.082105 2.154511 17 H 3.510800 2.183049 1.079419 2.117049 3.371743 18 H 3.689275 2.744842 4.163120 5.083751 4.984378 19 H 2.516353 3.170094 4.402769 5.542883 5.751641 20 H 2.695313 3.331420 4.518107 5.717231 6.005158 11 12 13 14 15 11 C 0.000000 12 C 1.375541 0.000000 13 H 2.117049 1.079419 0.000000 14 H 1.082105 2.134677 2.436394 0.000000 15 H 2.150797 3.378286 4.258438 2.475255 0.000000 16 H 3.409988 3.881359 4.960570 4.299489 2.475255 17 H 3.878657 3.432038 4.342680 4.960570 4.258438 18 H 3.919598 2.606647 1.923530 4.351612 5.978793 19 H 4.913566 3.576229 3.189117 5.507062 6.796606 20 H 5.214449 3.857034 3.510800 5.845561 7.065455 16 17 18 19 20 16 H 0.000000 17 H 2.436394 0.000000 18 H 6.120797 4.734912 0.000000 19 H 6.477913 4.679817 1.769459 0.000000 20 H 6.624528 4.706817 1.774795 1.740895 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019327 1.242597 -2.388346 2 6 0 -0.000000 -0.000000 -1.576496 3 6 0 0.019327 -1.242597 -2.388346 4 1 0 0.237746 -2.155630 -1.847846 5 1 0 -0.962477 -1.349185 -2.867696 6 1 0 0.730242 -1.132662 -3.211987 7 6 0 -0.000000 -0.000000 -0.165320 8 6 0 -0.000000 -1.222028 0.574234 9 6 0 -0.004569 -1.216074 1.949754 10 6 0 0.000000 0.000000 2.640000 11 6 0 0.004569 1.216074 1.949754 12 6 0 0.000000 1.222028 0.574234 13 1 0 0.003138 2.171338 0.060478 14 1 0 0.008860 2.149726 2.496769 15 1 0 0.000000 0.000000 3.723752 16 1 0 -0.008860 -2.149726 2.496769 17 1 0 -0.003138 -2.171338 0.060478 18 1 0 -0.237746 2.155630 -1.847846 19 1 0 0.962477 1.349185 -2.867696 20 1 0 -0.730242 1.132662 -3.211987 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4639997 1.1939111 0.8975523 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.8165605924 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.77D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.39D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001663 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -349.414701413 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0046 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 0.000193066 -0.000177516 0.000083158 2 6 -0.000022768 0.000000000 0.000014906 3 6 0.000001002 0.000177516 -0.000210211 4 1 -0.000049530 0.000239638 0.000257663 5 1 0.000017788 -0.000505055 0.000122246 6 1 0.000148834 -0.000019666 -0.000211779 7 6 -0.000135748 0.000000000 0.000088872 8 6 -0.000001266 -0.000037556 0.000008313 9 6 -0.000031917 -0.000021570 0.000021056 10 6 0.000042015 -0.000000000 -0.000027507 11 6 -0.000032064 0.000021570 0.000020831 12 6 -0.000008126 0.000037556 -0.000002165 13 1 0.000026636 0.000025399 0.000012216 14 1 -0.000012388 0.000022463 0.000023757 15 1 -0.000000998 0.000000000 0.000000653 16 1 -0.000026729 -0.000022463 0.000001852 17 1 -0.000000543 -0.000025399 -0.000029299 18 1 -0.000255966 -0.000239638 -0.000057658 19 1 -0.000104928 0.000505055 -0.000065197 20 1 0.000253630 0.000019666 -0.000051708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505055 RMS 0.000136703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439388 RMS 0.000123135 Search for a local minimum. Step number 3 out of a maximum of 103 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 DE= -6.34D-05 DEPred=-3.47D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 5.3990D-01 2.3118D-01 Trust test= 1.83D+00 RLast= 7.71D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00074 0.00960 0.01239 0.01741 0.01851 Eigenvalues --- 0.01855 0.02013 0.02062 0.02112 0.02204 Eigenvalues --- 0.02215 0.02278 0.02292 0.06751 0.06751 Eigenvalues --- 0.07793 0.08042 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.17378 0.21998 0.22000 Eigenvalues --- 0.24306 0.25000 0.25000 0.25943 0.31835 Eigenvalues --- 0.32288 0.32620 0.33570 0.33964 0.34165 Eigenvalues --- 0.34864 0.35542 0.35740 0.35740 0.35906 Eigenvalues --- 0.36096 0.37325 0.40051 0.40229 0.44495 Eigenvalues --- 0.44675 0.47716 0.49913 0.62049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.84441129D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.10614787 RMS(Int)= 0.00878834 Iteration 2 RMS(Cart)= 0.00923568 RMS(Int)= 0.00005528 Iteration 3 RMS(Cart)= 0.00006484 RMS(Int)= 0.00002739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002739 ClnCor: largest displacement from symmetrization is 8.49D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80516 0.00009 0.00000 -0.00298 -0.00298 2.80218 R2 2.04709 0.00030 0.00000 0.00339 0.00339 2.05048 R3 2.07447 0.00044 0.00000 -0.00262 -0.00262 2.07185 R4 2.06653 0.00018 0.00000 -0.00602 -0.00602 2.06050 R5 2.80516 0.00009 0.00000 -0.00298 -0.00298 2.80218 R6 2.66674 0.00022 0.00000 -0.00398 -0.00398 2.66275 R7 2.04709 0.00030 0.00000 0.00339 0.00339 2.05048 R8 2.07447 0.00044 0.00000 -0.00262 -0.00262 2.07185 R9 2.06653 0.00018 0.00000 -0.00602 -0.00602 2.06050 R10 2.69926 0.00001 0.00000 -0.00238 -0.00237 2.69689 R11 2.69926 0.00001 0.00000 -0.00238 -0.00237 2.69689 R12 2.59940 0.00004 0.00000 0.00041 0.00041 2.59980 R13 2.03981 -0.00001 0.00000 0.00143 0.00143 2.04123 R14 2.64244 -0.00003 0.00000 0.00088 0.00087 2.64331 R15 2.04488 0.00000 0.00000 0.00001 0.00001 2.04489 R16 2.64244 -0.00003 0.00000 0.00088 0.00087 2.64331 R17 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04798 R18 2.59940 0.00004 0.00000 0.00041 0.00041 2.59980 R19 2.04488 0.00000 0.00000 0.00001 0.00001 2.04489 R20 2.03981 -0.00001 0.00000 0.00143 0.00143 2.04123 A1 2.02115 -0.00010 0.00000 -0.01548 -0.01552 2.00562 A2 1.88436 -0.00010 0.00000 -0.00070 -0.00075 1.88360 A3 1.91371 0.00005 0.00000 0.00349 0.00348 1.91719 A4 1.89269 0.00005 0.00000 -0.00204 -0.00212 1.89058 A5 1.90652 0.00005 0.00000 0.00615 0.00615 1.91267 A6 1.83620 0.00007 0.00000 0.01094 0.01093 1.84713 A7 1.98425 -0.00008 0.00000 0.00229 0.00229 1.98654 A8 2.14947 0.00004 0.00000 -0.00114 -0.00114 2.14832 A9 2.14947 0.00004 0.00000 -0.00114 -0.00114 2.14832 A10 2.02115 -0.00010 0.00000 -0.01548 -0.01552 2.00562 A11 1.88436 -0.00010 0.00000 -0.00070 -0.00075 1.88360 A12 1.91371 0.00005 0.00000 0.00349 0.00348 1.91719 A13 1.89269 0.00005 0.00000 -0.00204 -0.00212 1.89058 A14 1.90652 0.00005 0.00000 0.00615 0.00615 1.91267 A15 1.83620 0.00007 0.00000 0.01094 0.01093 1.84713 A16 2.11502 0.00001 0.00000 -0.00326 -0.00326 2.11176 A17 2.11502 0.00001 0.00000 -0.00326 -0.00326 2.11176 A18 2.05314 -0.00002 0.00000 0.00652 0.00652 2.05966 A19 2.11069 0.00001 0.00000 -0.00340 -0.00345 2.10723 A20 2.10131 -0.00003 0.00000 -0.00251 -0.00256 2.09876 A21 2.07116 0.00002 0.00000 0.00580 0.00575 2.07691 A22 2.09136 -0.00001 0.00000 -0.00111 -0.00114 2.09023 A23 2.09645 0.00003 0.00000 0.00117 0.00117 2.09763 A24 2.09537 -0.00002 0.00000 -0.00007 -0.00006 2.09531 A25 2.10909 0.00002 0.00000 0.00232 0.00229 2.11137 A26 2.08705 -0.00001 0.00000 -0.00116 -0.00114 2.08591 A27 2.08705 -0.00001 0.00000 -0.00116 -0.00114 2.08591 A28 2.09136 -0.00001 0.00000 -0.00111 -0.00114 2.09023 A29 2.09537 -0.00002 0.00000 -0.00007 -0.00006 2.09531 A30 2.09645 0.00003 0.00000 0.00117 0.00117 2.09763 A31 2.11069 0.00001 0.00000 -0.00340 -0.00345 2.10723 A32 2.10131 -0.00003 0.00000 -0.00251 -0.00256 2.09876 A33 2.07116 0.00002 0.00000 0.00580 0.00575 2.07691 D1 2.93066 -0.00017 0.00000 -0.17128 -0.17131 2.75935 D2 -0.21093 -0.00017 0.00000 -0.17128 -0.17131 -0.38225 D3 -1.22761 -0.00025 0.00000 -0.18501 -0.18499 -1.41260 D4 1.91398 -0.00025 0.00000 -0.18501 -0.18499 1.72899 D5 0.76406 -0.00020 0.00000 -0.17068 -0.17067 0.59339 D6 -2.37753 -0.00020 0.00000 -0.17068 -0.17067 -2.54820 D7 2.93066 -0.00017 0.00000 -0.17128 -0.17131 2.75935 D8 -1.22761 -0.00025 0.00000 -0.18501 -0.18499 -1.41260 D9 0.76406 -0.00020 0.00000 -0.17068 -0.17067 0.59339 D10 -0.21093 -0.00017 0.00000 -0.17128 -0.17131 -0.38225 D11 1.91398 -0.00025 0.00000 -0.18501 -0.18499 1.72899 D12 -2.37753 -0.00020 0.00000 -0.17068 -0.17067 -2.54820 D13 3.12604 -0.00017 0.00000 -0.06874 -0.06874 3.05730 D14 -0.01555 -0.00017 0.00000 -0.06874 -0.06874 -0.08430 D15 -0.01555 -0.00017 0.00000 -0.06874 -0.06874 -0.08430 D16 3.12604 -0.00017 0.00000 -0.06874 -0.06874 3.05730 D17 -3.13772 0.00001 0.00000 0.00891 0.00892 -3.12880 D18 -0.00337 -0.00002 0.00000 -0.00969 -0.00964 -0.01301 D19 0.00387 0.00001 0.00000 0.00891 0.00892 0.01279 D20 3.13822 -0.00002 0.00000 -0.00969 -0.00964 3.12858 D21 -3.13772 0.00001 0.00000 0.00891 0.00892 -3.12880 D22 -0.00337 -0.00002 0.00000 -0.00969 -0.00964 -0.01301 D23 0.00387 0.00001 0.00000 0.00891 0.00892 0.01279 D24 3.13822 -0.00002 0.00000 -0.00969 -0.00964 3.12858 D25 -0.00766 -0.00003 0.00000 -0.01763 -0.01762 -0.02529 D26 3.13695 -0.00003 0.00000 -0.01267 -0.01267 3.12428 D27 3.14105 0.00000 0.00000 0.00070 0.00075 -3.14139 D28 0.00247 0.00001 0.00000 0.00565 0.00570 0.00817 D29 0.00385 0.00001 0.00000 0.00886 0.00888 0.01273 D30 -3.13774 0.00001 0.00000 0.00886 0.00888 -3.12886 D31 -3.14076 0.00001 0.00000 0.00391 0.00394 -3.13682 D32 0.00084 0.00001 0.00000 0.00391 0.00394 0.00477 D33 0.00385 0.00001 0.00000 0.00886 0.00888 0.01273 D34 -3.14076 0.00001 0.00000 0.00391 0.00394 -3.13682 D35 -3.13774 0.00001 0.00000 0.00886 0.00888 -3.12886 D36 0.00084 0.00001 0.00000 0.00391 0.00394 0.00477 D37 -0.00766 -0.00003 0.00000 -0.01763 -0.01762 -0.02529 D38 3.14105 0.00000 0.00000 0.00070 0.00075 -3.14139 D39 3.13695 -0.00003 0.00000 -0.01267 -0.01267 3.12428 D40 0.00247 0.00001 0.00000 0.00565 0.00570 0.00817 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.418612 0.001800 NO RMS Displacement 0.106782 0.001200 NO Predicted change in Energy=-3.374012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000967 -0.043600 0.001984 2 6 0 0.001779 0.000000 1.484190 3 6 0 1.359171 0.043600 2.079528 4 1 0 1.403386 0.441381 3.088083 5 1 0 1.753896 -0.979140 2.094799 6 1 0 2.028911 0.611334 1.432970 7 6 0 -1.177115 0.000000 2.255995 8 6 0 -1.122713 -0.060158 3.680822 9 6 0 -2.277443 -0.074963 4.428542 10 6 0 -3.519446 0.000000 3.789486 11 6 0 -3.608412 0.074963 2.395552 12 6 0 -2.461258 0.060158 1.636261 13 1 0 -2.544281 0.118852 0.560883 14 1 0 -4.576929 0.136881 1.916904 15 1 0 -4.426161 0.000000 4.383098 16 1 0 -2.226113 -0.136881 5.507659 17 1 0 -0.170299 -0.118852 4.187023 18 1 0 -0.907657 -0.441381 -0.441921 19 1 0 0.142910 0.979140 -0.365902 20 1 0 0.859493 -0.611334 -0.353258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482849 0.000000 3 C 2.484706 1.482849 0.000000 4 H 3.425116 2.175269 1.085066 0.000000 5 H 2.886980 2.097969 1.096376 1.768432 0.000000 6 H 2.568475 2.117928 1.090372 1.777517 1.744494 7 C 2.542791 1.409068 2.542791 2.747030 3.094435 8 C 3.846094 2.468460 2.955446 2.642737 3.410994 9 C 4.977724 3.724202 4.330922 3.951195 4.745059 10 C 5.169794 4.208731 5.169794 4.992100 5.624840 11 C 4.330922 3.724202 4.977724 5.072670 5.473202 12 C 2.955446 2.468460 3.846094 4.145913 4.365538 13 H 2.609062 2.710912 4.189139 4.698387 4.693913 14 H 4.963760 4.601146 5.939059 6.101520 6.430902 15 H 6.227230 5.292478 6.227230 5.987946 6.662442 16 H 5.939059 4.601146 4.963760 4.400227 5.310130 17 H 4.189139 2.710912 2.609062 1.999503 2.969852 18 H 1.085066 2.175269 3.425116 4.310583 3.715912 19 H 1.096376 2.097969 2.886980 3.715912 3.533440 20 H 1.090372 2.117928 2.568475 3.639623 2.632152 6 7 8 9 10 6 H 0.000000 7 C 3.365962 0.000000 8 C 3.928928 1.427134 0.000000 9 C 5.290476 2.436453 1.375756 0.000000 10 C 6.058974 2.799663 2.399949 1.398780 0.000000 11 C 5.744012 2.436453 2.801585 2.434545 1.398780 12 C 4.528437 1.427134 2.446714 2.801585 2.399949 13 H 4.681577 2.180980 3.433209 3.881695 3.374752 14 H 6.640513 3.419423 3.883534 3.411867 2.154893 15 H 7.123548 3.883409 3.377806 2.150505 1.083747 16 H 5.938699 3.419423 2.135582 1.082110 2.154893 17 H 3.599237 2.180980 1.080174 2.121394 3.374752 18 H 3.639623 2.747030 4.145913 5.072670 4.992100 19 H 2.632152 3.094435 4.365538 5.473202 5.624840 20 H 2.460297 3.365962 4.528437 5.744012 6.058974 11 12 13 14 15 11 C 0.000000 12 C 1.375756 0.000000 13 H 2.121394 1.080174 0.000000 14 H 1.082110 2.135582 2.443517 0.000000 15 H 2.150505 3.377806 4.262033 2.474587 0.000000 16 H 3.411867 3.883534 4.963590 4.300558 2.474587 17 H 3.881695 3.433209 4.340643 4.963590 4.262033 18 H 3.951195 2.642737 1.999503 4.400227 5.987946 19 H 4.745059 3.410994 2.969852 5.310130 6.662442 20 H 5.290476 3.928928 3.599237 5.938699 7.123548 16 17 18 19 20 16 H 0.000000 17 H 2.443517 0.000000 18 H 6.101520 4.698387 0.000000 19 H 6.430902 4.693913 1.768432 0.000000 20 H 6.640513 4.681577 1.777517 1.744494 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104602 1.237942 -2.383926 2 6 0 -0.000000 0.000000 -1.574358 3 6 0 0.104602 -1.237942 -2.383926 4 1 0 0.544587 -2.085355 -1.868491 5 1 0 -0.905641 -1.516942 -2.705807 6 1 0 0.663088 -1.036137 -3.298409 7 6 0 -0.000000 0.000000 -0.165290 8 6 0 0.000000 -1.223357 0.569632 9 6 0 -0.015127 -1.217178 1.945291 10 6 0 0.000000 -0.000000 2.634373 11 6 0 0.015127 1.217178 1.945291 12 6 0 0.000000 1.223357 0.569632 13 1 0 0.012143 2.170288 0.050064 14 1 0 0.031190 2.150053 2.493423 15 1 0 0.000000 -0.000000 3.718120 16 1 0 -0.031190 -2.150053 2.493423 17 1 0 -0.012143 -2.170288 0.050064 18 1 0 -0.544587 2.085355 -1.868491 19 1 0 0.905641 1.516942 -2.705807 20 1 0 -0.663088 1.036137 -3.298409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4605026 1.1990802 0.9010733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.2088552990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.88D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.81D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999882 -0.000000 0.000000 -0.015363 Ang= -1.76 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -349.414919679 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0045 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 -0.002329841 -0.002137095 0.000615853 2 6 0.001287811 -0.000000000 -0.000843111 3 6 -0.001496290 0.002137095 0.001889061 4 1 0.000404862 -0.000079605 0.000285164 5 1 0.000804702 -0.001927397 -0.000211782 6 1 0.001150356 0.000315395 -0.000454142 7 6 -0.000536064 0.000000000 0.000350953 8 6 -0.000349198 -0.000356561 -0.000125442 9 6 -0.000076055 0.000283324 -0.000065625 10 6 0.000024705 -0.000000000 -0.000016174 11 6 0.000029729 -0.000283324 0.000095954 12 6 -0.000024693 0.000356561 0.000370223 13 1 -0.000055161 -0.000126725 0.000041996 14 1 -0.000015999 0.000007696 0.000045450 15 1 -0.000003107 0.000000000 0.000002034 16 1 -0.000048056 -0.000007696 -0.000003515 17 1 -0.000060553 0.000126725 0.000033760 18 1 -0.000099434 0.000079605 -0.000485123 19 1 0.000515953 0.001927397 -0.000652832 20 1 0.000876331 -0.000315395 -0.000872701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329841 RMS 0.000783821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084389 RMS 0.000530184 Search for a local minimum. Step number 4 out of a maximum of 103 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 3 4 DE= -2.18D-04 DEPred=-3.37D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 5.3990D-01 1.8806D+00 Trust test= 6.47D-01 RLast= 6.27D-01 DXMaxT set to 5.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00158 0.00960 0.01238 0.01741 0.01850 Eigenvalues --- 0.01881 0.02017 0.02065 0.02112 0.02204 Eigenvalues --- 0.02218 0.02278 0.02292 0.06872 0.06895 Eigenvalues --- 0.07788 0.08049 0.15952 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16076 0.17472 0.21997 0.22000 Eigenvalues --- 0.24524 0.25000 0.25000 0.26857 0.31835 Eigenvalues --- 0.32282 0.32620 0.33568 0.33964 0.34165 Eigenvalues --- 0.34778 0.35542 0.35740 0.35740 0.36038 Eigenvalues --- 0.36096 0.37670 0.40064 0.40281 0.44495 Eigenvalues --- 0.44678 0.47714 0.49913 0.63071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.04959703D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.78373 0.08577 0.13050 Iteration 1 RMS(Cart)= 0.02716895 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052995 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000598 ClnCor: largest displacement from symmetrization is 3.01D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80218 0.00141 0.00077 0.00208 0.00285 2.80503 R2 2.05048 0.00025 -0.00081 0.00093 0.00012 2.05059 R3 2.07185 0.00208 0.00070 0.00378 0.00448 2.07633 R4 2.06050 0.00114 0.00146 0.00188 0.00334 2.06384 R5 2.80218 0.00141 0.00077 0.00208 0.00285 2.80503 R6 2.66275 0.00133 0.00106 0.00075 0.00181 2.66457 R7 2.05048 0.00025 -0.00081 0.00093 0.00012 2.05059 R8 2.07185 0.00208 0.00070 0.00378 0.00448 2.07633 R9 2.06050 0.00114 0.00146 0.00188 0.00334 2.06384 R10 2.69689 0.00005 0.00059 -0.00032 0.00026 2.69716 R11 2.69689 0.00005 0.00059 -0.00032 0.00026 2.69716 R12 2.59980 0.00005 -0.00009 0.00004 -0.00005 2.59975 R13 2.04123 -0.00004 -0.00036 0.00021 -0.00015 2.04108 R14 2.64331 -0.00025 -0.00023 -0.00013 -0.00036 2.64295 R15 2.04489 -0.00001 -0.00000 -0.00001 -0.00001 2.04488 R16 2.64331 -0.00025 -0.00023 -0.00013 -0.00036 2.64295 R17 2.04798 0.00000 0.00000 0.00000 0.00001 2.04799 R18 2.59980 0.00005 -0.00009 0.00004 -0.00005 2.59975 R19 2.04489 -0.00001 -0.00000 -0.00001 -0.00001 2.04488 R20 2.04123 -0.00004 -0.00036 0.00021 -0.00015 2.04108 A1 2.00562 0.00055 0.00377 0.00096 0.00474 2.01036 A2 1.88360 -0.00037 0.00010 -0.00166 -0.00155 1.88206 A3 1.91719 0.00066 -0.00078 0.00296 0.00218 1.91937 A4 1.89058 -0.00014 0.00048 -0.00094 -0.00044 1.89014 A5 1.91267 -0.00040 -0.00147 0.00013 -0.00135 1.91131 A6 1.84713 -0.00040 -0.00262 -0.00180 -0.00442 1.84271 A7 1.98654 0.00187 -0.00061 0.00602 0.00541 1.99195 A8 2.14832 -0.00094 0.00030 -0.00301 -0.00271 2.14562 A9 2.14832 -0.00094 0.00030 -0.00301 -0.00271 2.14562 A10 2.00562 0.00055 0.00377 0.00096 0.00474 2.01036 A11 1.88360 -0.00037 0.00010 -0.00166 -0.00155 1.88206 A12 1.91719 0.00066 -0.00078 0.00296 0.00218 1.91937 A13 1.89058 -0.00014 0.00048 -0.00094 -0.00044 1.89014 A14 1.91267 -0.00040 -0.00147 0.00013 -0.00135 1.91131 A15 1.84713 -0.00040 -0.00262 -0.00180 -0.00442 1.84271 A16 2.11176 0.00024 0.00081 0.00005 0.00086 2.11263 A17 2.11176 0.00024 0.00081 0.00005 0.00086 2.11263 A18 2.05966 -0.00048 -0.00162 -0.00010 -0.00173 2.05793 A19 2.10723 0.00024 0.00086 0.00012 0.00099 2.10822 A20 2.09876 -0.00006 0.00061 -0.00029 0.00032 2.09908 A21 2.07691 -0.00017 -0.00141 0.00024 -0.00117 2.07575 A22 2.09023 0.00007 0.00027 0.00006 0.00034 2.09056 A23 2.09763 0.00002 -0.00026 0.00007 -0.00019 2.09743 A24 2.09531 -0.00008 -0.00000 -0.00012 -0.00013 2.09518 A25 2.11137 -0.00012 -0.00056 -0.00017 -0.00072 2.11065 A26 2.08591 0.00006 0.00028 0.00009 0.00036 2.08627 A27 2.08591 0.00006 0.00028 0.00009 0.00036 2.08627 A28 2.09023 0.00007 0.00027 0.00006 0.00034 2.09056 A29 2.09531 -0.00008 -0.00000 -0.00012 -0.00013 2.09518 A30 2.09763 0.00002 -0.00026 0.00007 -0.00019 2.09743 A31 2.10723 0.00024 0.00086 0.00012 0.00099 2.10822 A32 2.09876 -0.00006 0.00061 -0.00029 0.00032 2.09908 A33 2.07691 -0.00017 -0.00141 0.00024 -0.00117 2.07575 D1 2.75935 0.00021 0.03981 0.00095 0.04077 2.80011 D2 -0.38225 0.00021 0.03981 0.00095 0.04077 -0.34148 D3 -1.41260 0.00012 0.04303 -0.00084 0.04218 -1.37043 D4 1.72899 0.00012 0.04303 -0.00084 0.04218 1.77117 D5 0.59339 -0.00021 0.03957 -0.00234 0.03723 0.63062 D6 -2.54820 -0.00021 0.03957 -0.00234 0.03723 -2.51097 D7 2.75935 0.00021 0.03981 0.00095 0.04077 2.80011 D8 -1.41260 0.00012 0.04303 -0.00084 0.04218 -1.37043 D9 0.59339 -0.00021 0.03957 -0.00234 0.03723 0.63062 D10 -0.38225 0.00021 0.03981 0.00095 0.04077 -0.34148 D11 1.72899 0.00012 0.04303 -0.00084 0.04218 1.77117 D12 -2.54820 -0.00021 0.03957 -0.00234 0.03723 -2.51097 D13 3.05730 0.00013 0.01586 0.00415 0.02001 3.07730 D14 -0.08430 0.00013 0.01586 0.00415 0.02001 -0.06429 D15 -0.08430 0.00013 0.01586 0.00415 0.02001 -0.06429 D16 3.05730 0.00013 0.01586 0.00415 0.02001 3.07730 D17 -3.12880 -0.00007 -0.00213 -0.00141 -0.00354 -3.13234 D18 -0.01301 0.00007 0.00228 0.00195 0.00423 -0.00879 D19 0.01279 -0.00007 -0.00213 -0.00141 -0.00354 0.00925 D20 3.12858 0.00007 0.00228 0.00195 0.00423 3.13281 D21 -3.12880 -0.00007 -0.00213 -0.00141 -0.00354 -3.13234 D22 -0.01301 0.00007 0.00228 0.00195 0.00423 -0.00879 D23 0.01279 -0.00007 -0.00213 -0.00141 -0.00354 0.00925 D24 3.12858 0.00007 0.00228 0.00195 0.00423 3.13281 D25 -0.02529 0.00013 0.00421 0.00279 0.00700 -0.01829 D26 3.12428 0.00006 0.00299 0.00132 0.00432 3.12860 D27 -3.14139 -0.00001 -0.00016 -0.00052 -0.00069 3.14110 D28 0.00817 -0.00008 -0.00137 -0.00199 -0.00337 0.00480 D29 0.01273 -0.00007 -0.00212 -0.00141 -0.00353 0.00920 D30 -3.12886 -0.00007 -0.00212 -0.00141 -0.00353 -3.13239 D31 -3.13682 0.00000 -0.00091 0.00006 -0.00086 -3.13768 D32 0.00477 0.00000 -0.00091 0.00006 -0.00086 0.00392 D33 0.01273 -0.00007 -0.00212 -0.00141 -0.00353 0.00920 D34 -3.13682 0.00000 -0.00091 0.00006 -0.00086 -3.13768 D35 -3.12886 -0.00007 -0.00212 -0.00141 -0.00353 -3.13239 D36 0.00477 0.00000 -0.00091 0.00006 -0.00086 0.00392 D37 -0.02529 0.00013 0.00421 0.00279 0.00700 -0.01829 D38 -3.14139 -0.00001 -0.00016 -0.00052 -0.00069 3.14110 D39 3.12428 0.00006 0.00299 0.00132 0.00432 3.12860 D40 0.00817 -0.00008 -0.00137 -0.00199 -0.00337 0.00480 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.106279 0.001800 NO RMS Displacement 0.027188 0.001200 NO Predicted change in Energy=-5.340890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004117 -0.032895 -0.000477 2 6 0 0.002830 0.000000 1.483502 3 6 0 1.360167 0.032895 2.083400 4 1 0 1.403398 0.385141 3.108854 5 1 0 1.766903 -0.987302 2.051676 6 1 0 2.027854 0.634298 1.462698 7 6 0 -1.176866 0.000000 2.255832 8 6 0 -1.123362 -0.046314 3.681350 9 6 0 -2.277843 -0.057008 4.429475 10 6 0 -3.520444 0.000000 3.790139 11 6 0 -3.609428 0.057008 2.395546 12 6 0 -2.462001 0.046314 1.636645 13 1 0 -2.546689 0.090389 0.560778 14 1 0 -4.578295 0.104388 1.915965 15 1 0 -4.427161 0.000000 4.383753 16 1 0 -2.225799 -0.104388 5.509287 17 1 0 -0.171166 -0.090389 4.189271 18 1 0 -0.926690 -0.385141 -0.450240 19 1 0 0.187636 0.987302 -0.360576 20 1 0 0.831824 -0.634298 -0.364179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484360 0.000000 3 C 2.491615 1.484360 0.000000 4 H 3.438575 2.179839 1.085128 0.000000 5 H 2.873802 2.099890 1.098745 1.770130 0.000000 6 H 2.591320 2.122143 1.092137 1.778161 1.744871 7 C 2.543099 1.410028 2.543099 2.744767 3.111627 8 C 3.848213 2.470019 2.954257 2.626485 3.448903 9 C 4.979447 3.726054 4.329812 3.935870 4.783236 10 C 5.170532 4.211180 5.170532 4.985650 5.652704 11 C 4.329812 3.726054 4.979447 5.073944 5.487601 12 C 2.954257 2.470019 3.848213 4.150123 4.373127 13 H 2.606698 2.712865 4.193472 4.709858 4.689485 14 H 4.961320 4.602676 5.941252 6.105937 6.439856 15 H 6.227830 5.294929 6.227830 5.980729 6.691769 16 H 5.941252 4.602676 4.961320 4.378674 5.355023 17 H 4.193472 2.712865 2.606698 1.967914 3.021569 18 H 1.085128 2.179839 3.438575 4.323170 3.725268 19 H 1.098745 2.099890 2.873802 3.725268 3.494582 20 H 1.092137 2.122143 2.591320 3.664412 2.614449 6 7 8 9 10 6 H 0.000000 7 C 3.361790 0.000000 8 C 3.913543 1.427273 0.000000 9 C 5.274344 2.437237 1.375730 0.000000 10 C 6.050036 2.801152 2.399996 1.398591 0.000000 11 C 5.743032 2.437237 2.800802 2.433718 1.398591 12 C 4.531533 1.427273 2.445681 2.800802 2.399996 13 H 4.694224 2.181236 3.432567 3.880827 3.374187 14 H 6.642851 3.419960 3.882764 3.411138 2.154640 15 H 7.113516 3.884902 3.377958 2.150559 1.083749 16 H 5.917271 3.419960 2.135437 1.082103 2.154640 17 H 3.577019 2.181236 1.080094 2.120589 3.374187 18 H 3.664412 2.744767 4.150123 5.073944 4.985650 19 H 2.614449 3.111627 4.373127 5.487601 5.652704 20 H 2.525332 3.361790 4.531533 5.743032 6.050036 11 12 13 14 15 11 C 0.000000 12 C 1.375730 0.000000 13 H 2.120589 1.080094 0.000000 14 H 1.082103 2.135437 2.442161 0.000000 15 H 2.150559 3.377958 4.261394 2.474615 0.000000 16 H 3.411138 3.882764 4.962725 4.299975 2.474615 17 H 3.880827 3.432567 4.340708 4.962725 4.261394 18 H 3.935870 2.626485 1.967914 4.378674 5.980729 19 H 4.783236 3.448903 3.021569 5.355023 6.691769 20 H 5.274344 3.913543 3.577019 5.917271 7.113516 16 17 18 19 20 16 H 0.000000 17 H 2.442161 0.000000 18 H 6.105937 4.709858 0.000000 19 H 6.439856 4.689485 1.770130 0.000000 20 H 6.642851 4.694224 1.778161 1.744871 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080038 1.243234 -2.383067 2 6 0 -0.000000 0.000000 -1.576043 3 6 0 0.080038 -1.243234 -2.383067 4 1 0 0.465422 -2.110884 -1.857552 5 1 0 -0.931994 -1.477976 -2.740738 6 1 0 0.675193 -1.066977 -3.281670 7 6 0 -0.000000 0.000000 -0.166015 8 6 0 0.000000 -1.222840 0.570036 9 6 0 -0.010931 -1.216810 1.945709 10 6 0 0.000000 -0.000000 2.635137 11 6 0 0.010931 1.216810 1.945709 12 6 0 0.000000 1.222840 0.570036 13 1 0 0.008196 2.170339 0.051593 14 1 0 0.022981 2.149865 2.493623 15 1 0 0.000000 -0.000000 3.718886 16 1 0 -0.022981 -2.149865 2.493623 17 1 0 -0.008196 -2.170339 0.051593 18 1 0 -0.465422 2.110884 -1.857552 19 1 0 0.931994 1.477976 -2.740738 20 1 0 -0.675193 1.066977 -3.281670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4550588 1.1989561 0.9002831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.0590604026 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.83D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.58D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004272 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -349.414963670 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0046 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 -0.000636338 -0.000717707 0.000401341 2 6 0.000850356 -0.000000000 -0.000556716 3 6 -0.000622351 0.000717707 0.000422705 4 1 0.000212250 -0.000008932 -0.000251392 5 1 0.000137556 -0.000528558 -0.000157121 6 1 0.000316731 -0.000047570 -0.000187345 7 6 -0.000277766 0.000000000 0.000181850 8 6 -0.000221935 -0.000023612 0.000077338 9 6 -0.000016487 0.000024238 -0.000012400 10 6 0.000017533 -0.000000000 -0.000011478 11 6 0.000004771 -0.000024238 0.000020070 12 6 -0.000159647 0.000023612 0.000172479 13 1 -0.000137205 0.000013789 0.000207303 14 1 -0.000012106 -0.000005358 0.000019873 15 1 -0.000000136 0.000000000 0.000000089 16 1 -0.000023056 0.000005358 0.000003147 17 1 -0.000244877 -0.000013789 0.000042840 18 1 0.000315300 0.000008932 -0.000093987 19 1 0.000199023 0.000528558 -0.000063233 20 1 0.000298387 0.000047570 -0.000215364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850356 RMS 0.000279363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280005 RMS 0.000228588 Search for a local minimum. Step number 5 out of a maximum of 103 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 2 3 4 5 DE= -4.40D-05 DEPred=-5.34D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 9.0800D-01 4.3971D-01 Trust test= 8.24D-01 RLast= 1.47D-01 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00960 0.01236 0.01741 0.01833 Eigenvalues --- 0.01851 0.02021 0.02064 0.02112 0.02204 Eigenvalues --- 0.02216 0.02278 0.02292 0.06605 0.06825 Eigenvalues --- 0.07788 0.07885 0.15539 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16142 0.17026 0.21991 0.22000 Eigenvalues --- 0.23651 0.25000 0.25000 0.28214 0.31835 Eigenvalues --- 0.31936 0.32620 0.33117 0.33964 0.34165 Eigenvalues --- 0.34943 0.35542 0.35740 0.35740 0.36096 Eigenvalues --- 0.36381 0.37205 0.40061 0.40091 0.44506 Eigenvalues --- 0.44677 0.47714 0.49916 0.56463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.82282284D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45648 -0.06473 -1.67351 1.28176 Iteration 1 RMS(Cart)= 0.01237269 RMS(Int)= 0.00014203 Iteration 2 RMS(Cart)= 0.00014681 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000405 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80503 -0.00003 0.00139 -0.00190 -0.00051 2.80453 R2 2.05059 -0.00023 0.00061 -0.00065 -0.00004 2.05056 R3 2.07633 0.00055 0.00236 -0.00016 0.00220 2.07853 R4 2.06384 0.00027 0.00066 -0.00024 0.00042 2.06426 R5 2.80503 -0.00003 0.00139 -0.00190 -0.00051 2.80453 R6 2.66457 0.00128 0.00122 0.00086 0.00208 2.66664 R7 2.05059 -0.00023 0.00061 -0.00065 -0.00004 2.05056 R8 2.07633 0.00055 0.00236 -0.00016 0.00220 2.07853 R9 2.06384 0.00027 0.00066 -0.00024 0.00042 2.06426 R10 2.69716 0.00027 -0.00006 0.00009 0.00003 2.69718 R11 2.69716 0.00027 -0.00006 0.00009 0.00003 2.69718 R12 2.59975 0.00002 0.00011 -0.00007 0.00005 2.59980 R13 2.04108 -0.00020 -0.00000 -0.00013 -0.00013 2.04095 R14 2.64295 -0.00019 -0.00020 -0.00002 -0.00023 2.64273 R15 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R16 2.64295 -0.00019 -0.00020 -0.00002 -0.00023 2.64273 R17 2.04799 0.00000 0.00000 -0.00001 -0.00001 2.04798 R18 2.59975 0.00002 0.00011 -0.00007 0.00005 2.59980 R19 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R20 2.04108 -0.00020 -0.00000 -0.00013 -0.00013 2.04095 A1 2.01036 0.00037 0.00013 0.00047 0.00060 2.01096 A2 1.88206 -0.00029 -0.00165 -0.00116 -0.00280 1.87926 A3 1.91937 0.00012 0.00211 0.00011 0.00222 1.92158 A4 1.89014 0.00003 -0.00082 0.00076 -0.00006 1.89008 A5 1.91131 -0.00014 0.00037 0.00066 0.00102 1.91233 A6 1.84271 -0.00012 -0.00029 -0.00099 -0.00127 1.84144 A7 1.99195 -0.00061 0.00227 -0.00161 0.00066 1.99261 A8 2.14562 0.00031 -0.00114 0.00081 -0.00033 2.14529 A9 2.14562 0.00031 -0.00114 0.00081 -0.00033 2.14529 A10 2.01036 0.00037 0.00013 0.00047 0.00060 2.01096 A11 1.88206 -0.00029 -0.00165 -0.00116 -0.00280 1.87926 A12 1.91937 0.00012 0.00211 0.00011 0.00222 1.92158 A13 1.89014 0.00003 -0.00082 0.00076 -0.00006 1.89008 A14 1.91131 -0.00014 0.00037 0.00066 0.00102 1.91233 A15 1.84271 -0.00012 -0.00029 -0.00099 -0.00127 1.84144 A16 2.11263 0.00028 0.00017 0.00025 0.00043 2.11305 A17 2.11263 0.00028 0.00017 0.00025 0.00043 2.11305 A18 2.05793 -0.00056 -0.00035 -0.00050 -0.00085 2.05708 A19 2.10822 0.00026 0.00021 0.00028 0.00050 2.10872 A20 2.09908 0.00003 -0.00033 0.00030 -0.00002 2.09905 A21 2.07575 -0.00028 0.00011 -0.00061 -0.00050 2.07525 A22 2.09056 0.00007 -0.00003 0.00008 0.00005 2.09061 A23 2.09743 -0.00001 0.00028 -0.00019 0.00009 2.09752 A24 2.09518 -0.00006 -0.00025 0.00011 -0.00014 2.09504 A25 2.11065 -0.00008 -0.00003 -0.00024 -0.00027 2.11038 A26 2.08627 0.00004 0.00002 0.00012 0.00014 2.08640 A27 2.08627 0.00004 0.00002 0.00012 0.00014 2.08640 A28 2.09056 0.00007 -0.00003 0.00008 0.00005 2.09061 A29 2.09518 -0.00006 -0.00025 0.00011 -0.00014 2.09504 A30 2.09743 -0.00001 0.00028 -0.00019 0.00009 2.09752 A31 2.10822 0.00026 0.00021 0.00028 0.00050 2.10872 A32 2.09908 0.00003 -0.00033 0.00030 -0.00002 2.09905 A33 2.07575 -0.00028 0.00011 -0.00061 -0.00050 2.07525 D1 2.80011 -0.00003 -0.02138 -0.00016 -0.02154 2.77858 D2 -0.34148 -0.00003 -0.02138 -0.00016 -0.02154 -0.36302 D3 -1.37043 0.00003 -0.02357 0.00027 -0.02330 -1.39373 D4 1.77117 0.00003 -0.02357 0.00027 -0.02330 1.74787 D5 0.63062 -0.00021 -0.02370 -0.00148 -0.02518 0.60544 D6 -2.51097 -0.00021 -0.02370 -0.00148 -0.02518 -2.53615 D7 2.80011 -0.00003 -0.02138 -0.00016 -0.02154 2.77858 D8 -1.37043 0.00003 -0.02357 0.00027 -0.02330 -1.39373 D9 0.63062 -0.00021 -0.02370 -0.00148 -0.02518 0.60544 D10 -0.34148 -0.00003 -0.02138 -0.00016 -0.02154 -0.36302 D11 1.77117 0.00003 -0.02357 0.00027 -0.02330 1.74787 D12 -2.51097 -0.00021 -0.02370 -0.00148 -0.02518 -2.53615 D13 3.07730 -0.00003 -0.00807 0.00334 -0.00473 3.07257 D14 -0.06429 -0.00003 -0.00807 0.00334 -0.00473 -0.06902 D15 -0.06429 -0.00003 -0.00807 0.00334 -0.00473 -0.06902 D16 3.07730 -0.00003 -0.00807 0.00334 -0.00473 3.07257 D17 -3.13234 -0.00001 -0.00008 0.00056 0.00048 -3.13186 D18 -0.00879 -0.00001 0.00010 -0.00100 -0.00090 -0.00969 D19 0.00925 -0.00001 -0.00008 0.00056 0.00048 0.00973 D20 3.13281 -0.00001 0.00010 -0.00100 -0.00090 3.13190 D21 -3.13234 -0.00001 -0.00008 0.00056 0.00048 -3.13186 D22 -0.00879 -0.00001 0.00010 -0.00100 -0.00090 -0.00969 D23 0.00925 -0.00001 -0.00008 0.00056 0.00048 0.00973 D24 3.13281 -0.00001 0.00010 -0.00100 -0.00090 3.13190 D25 -0.01829 0.00001 0.00016 -0.00111 -0.00095 -0.01924 D26 3.12860 0.00000 -0.00049 -0.00038 -0.00087 3.12773 D27 3.14110 0.00001 0.00000 0.00042 0.00041 3.14151 D28 0.00480 0.00000 -0.00065 0.00115 0.00049 0.00529 D29 0.00920 -0.00001 -0.00008 0.00056 0.00047 0.00967 D30 -3.13239 -0.00001 -0.00008 0.00056 0.00047 -3.13192 D31 -3.13768 -0.00000 0.00057 -0.00018 0.00039 -3.13729 D32 0.00392 -0.00000 0.00057 -0.00018 0.00039 0.00431 D33 0.00920 -0.00001 -0.00008 0.00056 0.00047 0.00967 D34 -3.13768 -0.00000 0.00057 -0.00018 0.00039 -3.13729 D35 -3.13239 -0.00001 -0.00008 0.00056 0.00047 -3.13192 D36 0.00392 -0.00000 0.00057 -0.00018 0.00039 0.00431 D37 -0.01829 0.00001 0.00016 -0.00111 -0.00095 -0.01924 D38 3.14110 0.00001 0.00000 0.00042 0.00041 3.14151 D39 3.12860 0.00000 -0.00049 -0.00038 -0.00087 3.12773 D40 0.00480 0.00000 -0.00065 0.00115 0.00049 0.00529 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.045521 0.001800 NO RMS Displacement 0.012376 0.001200 NO Predicted change in Energy=-1.346012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003496 -0.034985 -0.000866 2 6 0 0.003912 0.000000 1.482794 3 6 0 1.360772 0.034985 2.082986 4 1 0 1.406628 0.408340 3.100809 5 1 0 1.756666 -0.991163 2.073491 6 1 0 2.036445 0.614559 1.449892 7 6 0 -1.176705 0.000000 2.255726 8 6 0 -1.123889 -0.050034 3.681158 9 6 0 -2.278364 -0.061276 4.429331 10 6 0 -3.520830 0.000000 3.790392 11 6 0 -3.609503 0.061276 2.396081 12 6 0 -2.462036 0.050034 1.637205 13 1 0 -2.547061 0.097847 0.561595 14 1 0 -4.578268 0.112301 1.916665 15 1 0 -4.427544 0.000000 4.384004 16 1 0 -2.226430 -0.112301 5.508982 17 1 0 -0.172063 -0.097847 4.189286 18 1 0 -0.918024 -0.408340 -0.449982 19 1 0 0.163548 0.991163 -0.359918 20 1 0 0.846996 -0.614559 -0.366931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484091 0.000000 3 C 2.491698 1.484091 0.000000 4 H 3.435895 2.179983 1.085109 0.000000 5 H 2.883644 2.098446 1.099909 1.771021 0.000000 6 H 2.586110 2.123666 1.092358 1.778967 1.745134 7 C 2.543591 1.411128 2.543591 2.748548 3.101657 8 C 3.848742 2.471284 2.955491 2.636366 3.430440 9 C 4.980197 3.727548 4.331040 3.945208 4.764046 10 C 5.171703 4.212934 5.171703 4.992205 5.637563 11 C 4.331040 3.727548 4.980197 5.077269 5.477907 12 C 2.955491 2.471284 3.848742 4.151756 4.367137 13 H 2.608396 2.713971 4.194012 4.709105 4.689758 14 H 4.962577 4.604045 5.941872 6.108094 6.432233 15 H 6.229006 5.296680 6.229006 5.987561 6.675727 16 H 5.941872 4.604045 4.962577 4.389700 5.332921 17 H 4.194012 2.713971 2.608396 1.983248 2.999099 18 H 1.085109 2.179983 3.435895 4.321931 3.723112 19 H 1.099909 2.098446 2.883644 3.723112 3.519818 20 H 1.092358 2.123666 2.586110 3.658515 2.631537 6 7 8 9 10 6 H 0.000000 7 C 3.369181 0.000000 8 C 3.925295 1.427287 0.000000 9 C 5.286906 2.437614 1.375754 0.000000 10 C 6.061265 2.801807 2.399950 1.398471 0.000000 11 C 5.751358 2.437614 2.800373 2.433322 1.398471 12 C 4.537632 1.427287 2.445076 2.800373 2.399950 13 H 4.697296 2.181176 3.432049 3.880322 3.373860 14 H 6.650156 3.420264 3.882335 3.410744 2.154446 15 H 7.125296 3.885553 3.377963 2.150532 1.083746 16 H 5.930989 3.420264 2.135513 1.082104 2.154446 17 H 3.590168 2.181176 1.080024 2.120250 3.373860 18 H 3.658515 2.748548 4.151756 5.077269 4.992205 19 H 2.631537 3.101657 4.367137 5.477907 5.637563 20 H 2.495269 3.369181 4.537632 5.751358 6.061265 11 12 13 14 15 11 C 0.000000 12 C 1.375754 0.000000 13 H 2.120250 1.080024 0.000000 14 H 1.082104 2.135513 2.441768 0.000000 15 H 2.150532 3.377963 4.261057 2.474488 0.000000 16 H 3.410744 3.882335 4.962218 4.299573 2.474488 17 H 3.880322 3.432049 4.340398 4.962218 4.261057 18 H 3.945208 2.636366 1.983248 4.389700 5.987561 19 H 4.764046 3.430440 2.999099 5.332921 6.675727 20 H 5.286906 3.925295 3.590168 5.930989 7.125296 16 17 18 19 20 16 H 0.000000 17 H 2.441768 0.000000 18 H 6.108094 4.709105 0.000000 19 H 6.432233 4.689758 1.771021 0.000000 20 H 6.650156 4.697296 1.778967 1.745134 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085923 1.242883 -2.383715 2 6 0 -0.000000 0.000000 -1.577250 3 6 0 0.085923 -1.242883 -2.383715 4 1 0 0.494844 -2.103545 -1.864576 5 1 0 -0.930815 -1.493607 -2.720139 6 1 0 0.658480 -1.059715 -3.295786 7 6 0 -0.000000 0.000000 -0.166123 8 6 0 0.000000 -1.222538 0.570457 9 6 0 -0.011495 -1.216607 1.946150 10 6 0 0.000000 -0.000000 2.635684 11 6 0 0.011495 1.216607 1.946150 12 6 0 0.000000 1.222538 0.570457 13 1 0 0.009038 2.170180 0.052436 14 1 0 0.024345 2.149649 2.494069 15 1 0 0.000000 -0.000000 3.719430 16 1 0 -0.024345 -2.149649 2.494069 17 1 0 -0.009038 -2.170180 0.052436 18 1 0 -0.494844 2.103545 -1.864576 19 1 0 0.930815 1.493607 -2.720139 20 1 0 -0.658480 1.059715 -3.295786 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4555827 1.1982351 0.8999888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.0049258851 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.85D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.61D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001136 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -349.414981355 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0046 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 -0.000130856 -0.000173863 0.000103829 2 6 0.000207257 -0.000000000 -0.000135689 3 6 -0.000147500 0.000173863 0.000078407 4 1 0.000076822 -0.000046664 -0.000068296 5 1 -0.000017571 -0.000036955 -0.000028489 6 1 0.000035922 -0.000069780 0.000000995 7 6 -0.000077165 0.000000000 0.000050519 8 6 0.000002744 -0.000016865 -0.000053437 9 6 -0.000019255 0.000025890 -0.000006039 10 6 -0.000014663 0.000000000 0.000009600 11 6 -0.000002166 -0.000025890 0.000020063 12 6 0.000050075 0.000016865 0.000018858 13 1 -0.000051588 -0.000011033 0.000034537 14 1 0.000003303 -0.000007999 -0.000008401 15 1 0.000002047 -0.000000000 -0.000001340 16 1 0.000009021 0.000007999 0.000000332 17 1 -0.000052288 0.000011033 0.000033469 18 1 0.000093322 0.000046664 -0.000043095 19 1 0.000019084 0.000036955 0.000027499 20 1 0.000013456 0.000069780 -0.000033321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207257 RMS 0.000064021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179209 RMS 0.000045652 Search for a local minimum. Step number 6 out of a maximum of 103 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 3 4 5 6 DE= -1.77D-05 DEPred=-1.35D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 9.0800D-01 2.4579D-01 Trust test= 1.31D+00 RLast= 8.19D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00960 0.01236 0.01711 0.01741 Eigenvalues --- 0.01851 0.02021 0.02064 0.02112 0.02204 Eigenvalues --- 0.02215 0.02276 0.02292 0.06199 0.06812 Eigenvalues --- 0.07640 0.07797 0.15142 0.15984 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16174 0.16614 0.21975 0.22000 Eigenvalues --- 0.23662 0.25000 0.25000 0.29461 0.31274 Eigenvalues --- 0.31835 0.32620 0.32807 0.33964 0.34165 Eigenvalues --- 0.35016 0.35542 0.35740 0.35740 0.36096 Eigenvalues --- 0.36389 0.39321 0.40059 0.40724 0.44510 Eigenvalues --- 0.44676 0.47714 0.49511 0.50155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.84064004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61643 -0.43512 -0.20515 0.19955 -0.17571 Iteration 1 RMS(Cart)= 0.00385947 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 ClnCor: largest displacement from symmetrization is 3.28D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80453 -0.00005 0.00010 -0.00045 -0.00034 2.80418 R2 2.05056 -0.00008 0.00002 -0.00018 -0.00016 2.05040 R3 2.07853 0.00003 0.00205 -0.00149 0.00056 2.07908 R4 2.06426 -0.00002 0.00080 -0.00082 -0.00002 2.06424 R5 2.80453 -0.00005 0.00010 -0.00045 -0.00034 2.80418 R6 2.66664 0.00018 0.00144 -0.00080 0.00064 2.66729 R7 2.05056 -0.00008 0.00002 -0.00018 -0.00016 2.05040 R8 2.07853 0.00003 0.00205 -0.00149 0.00056 2.07908 R9 2.06426 -0.00002 0.00080 -0.00082 -0.00002 2.06424 R10 2.69718 0.00001 0.00002 -0.00010 -0.00009 2.69710 R11 2.69718 0.00001 0.00002 -0.00010 -0.00009 2.69710 R12 2.59980 0.00001 0.00001 0.00003 0.00004 2.59984 R13 2.04095 -0.00003 -0.00008 0.00002 -0.00005 2.04090 R14 2.64273 -0.00003 -0.00017 0.00009 -0.00008 2.64264 R15 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R16 2.64273 -0.00003 -0.00017 0.00009 -0.00008 2.64264 R17 2.04798 -0.00000 -0.00000 -0.00001 -0.00001 2.04797 R18 2.59980 0.00001 0.00001 0.00003 0.00004 2.59984 R19 2.04488 0.00000 -0.00000 0.00000 0.00000 2.04488 R20 2.04095 -0.00003 -0.00008 0.00002 -0.00005 2.04090 A1 2.01096 0.00014 0.00104 0.00001 0.00105 2.01201 A2 1.87926 -0.00011 -0.00190 0.00030 -0.00160 1.87765 A3 1.92158 0.00004 0.00171 -0.00071 0.00100 1.92259 A4 1.89008 -0.00002 -0.00009 -0.00023 -0.00033 1.88975 A5 1.91233 -0.00004 0.00043 0.00004 0.00046 1.91279 A6 1.84144 -0.00003 -0.00149 0.00068 -0.00082 1.84062 A7 1.99261 -0.00008 0.00149 -0.00117 0.00031 1.99293 A8 2.14529 0.00004 -0.00074 0.00059 -0.00016 2.14513 A9 2.14529 0.00004 -0.00074 0.00059 -0.00016 2.14513 A10 2.01096 0.00014 0.00104 0.00001 0.00105 2.01201 A11 1.87926 -0.00011 -0.00190 0.00030 -0.00160 1.87765 A12 1.92158 0.00004 0.00171 -0.00071 0.00100 1.92259 A13 1.89008 -0.00002 -0.00009 -0.00023 -0.00033 1.88975 A14 1.91233 -0.00004 0.00043 0.00004 0.00046 1.91279 A15 1.84144 -0.00003 -0.00149 0.00068 -0.00082 1.84062 A16 2.11305 0.00004 0.00035 -0.00021 0.00014 2.11320 A17 2.11305 0.00004 0.00035 -0.00021 0.00014 2.11320 A18 2.05708 -0.00008 -0.00070 0.00042 -0.00029 2.05679 A19 2.10872 0.00004 0.00042 -0.00024 0.00017 2.10889 A20 2.09905 0.00004 0.00003 0.00025 0.00028 2.09933 A21 2.07525 -0.00007 -0.00043 -0.00000 -0.00044 2.07481 A22 2.09061 0.00002 0.00008 0.00001 0.00009 2.09070 A23 2.09752 -0.00002 0.00000 -0.00012 -0.00012 2.09741 A24 2.09504 -0.00000 -0.00009 0.00012 0.00003 2.09507 A25 2.11038 -0.00003 -0.00027 0.00006 -0.00021 2.11016 A26 2.08640 0.00002 0.00014 -0.00003 0.00011 2.08651 A27 2.08640 0.00002 0.00014 -0.00003 0.00011 2.08651 A28 2.09061 0.00002 0.00008 0.00001 0.00009 2.09070 A29 2.09504 -0.00000 -0.00009 0.00012 0.00003 2.09507 A30 2.09752 -0.00002 0.00000 -0.00012 -0.00012 2.09741 A31 2.10872 0.00004 0.00042 -0.00024 0.00017 2.10889 A32 2.09905 0.00004 0.00003 0.00025 0.00028 2.09933 A33 2.07525 -0.00007 -0.00043 -0.00000 -0.00044 2.07481 D1 2.77858 0.00002 -0.00552 -0.00034 -0.00585 2.77272 D2 -0.36302 0.00002 -0.00552 -0.00034 -0.00585 -0.36887 D3 -1.39373 0.00001 -0.00637 -0.00041 -0.00678 -1.40051 D4 1.74787 0.00001 -0.00637 -0.00041 -0.00678 1.74109 D5 0.60544 -0.00007 -0.00829 0.00018 -0.00811 0.59733 D6 -2.53615 -0.00007 -0.00829 0.00018 -0.00811 -2.54427 D7 2.77858 0.00002 -0.00552 -0.00034 -0.00585 2.77272 D8 -1.39373 0.00001 -0.00637 -0.00041 -0.00678 -1.40051 D9 0.60544 -0.00007 -0.00829 0.00018 -0.00811 0.59733 D10 -0.36302 0.00002 -0.00552 -0.00034 -0.00585 -0.36887 D11 1.74787 0.00001 -0.00637 -0.00041 -0.00678 1.74109 D12 -2.53615 -0.00007 -0.00829 0.00018 -0.00811 -2.54427 D13 3.07257 0.00005 0.00102 0.00156 0.00257 3.07514 D14 -0.06902 0.00005 0.00102 0.00156 0.00257 -0.06645 D15 -0.06902 0.00005 0.00102 0.00156 0.00257 -0.06645 D16 3.07257 0.00005 0.00102 0.00156 0.00257 3.07514 D17 -3.13186 -0.00001 -0.00029 -0.00014 -0.00043 -3.13229 D18 -0.00969 0.00001 0.00017 0.00021 0.00039 -0.00930 D19 0.00973 -0.00001 -0.00029 -0.00014 -0.00043 0.00930 D20 3.13190 0.00001 0.00017 0.00021 0.00039 3.13229 D21 -3.13186 -0.00001 -0.00029 -0.00014 -0.00043 -3.13229 D22 -0.00969 0.00001 0.00017 0.00021 0.00039 -0.00930 D23 0.00973 -0.00001 -0.00029 -0.00014 -0.00043 0.00930 D24 3.13190 0.00001 0.00017 0.00021 0.00039 3.13229 D25 -0.01924 0.00002 0.00057 0.00027 0.00084 -0.01840 D26 3.12773 0.00001 0.00021 0.00033 0.00054 3.12827 D27 3.14151 0.00000 0.00011 -0.00008 0.00003 3.14154 D28 0.00529 -0.00001 -0.00026 -0.00001 -0.00027 0.00502 D29 0.00967 -0.00001 -0.00029 -0.00013 -0.00042 0.00925 D30 -3.13192 -0.00001 -0.00029 -0.00013 -0.00042 -3.13234 D31 -3.13729 -0.00000 0.00007 -0.00020 -0.00012 -3.13741 D32 0.00431 -0.00000 0.00007 -0.00020 -0.00012 0.00418 D33 0.00967 -0.00001 -0.00029 -0.00013 -0.00042 0.00925 D34 -3.13729 -0.00000 0.00007 -0.00020 -0.00012 -3.13741 D35 -3.13192 -0.00001 -0.00029 -0.00013 -0.00042 -3.13234 D36 0.00431 -0.00000 0.00007 -0.00020 -0.00012 0.00418 D37 -0.01924 0.00002 0.00057 0.00027 0.00084 -0.01840 D38 3.14151 0.00000 0.00011 -0.00008 0.00003 3.14154 D39 3.12773 0.00001 0.00021 0.00033 0.00054 3.12827 D40 0.00529 -0.00001 -0.00026 -0.00001 -0.00027 0.00502 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016901 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-1.341466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003417 -0.032884 -0.000955 2 6 0 0.004254 0.000000 1.482569 3 6 0 1.360886 0.032884 2.082949 4 1 0 1.408801 0.409906 3.099234 5 1 0 1.751632 -0.995580 2.077740 6 1 0 2.040007 0.605615 1.447339 7 6 0 -1.176646 0.000000 2.255688 8 6 0 -1.124014 -0.048945 3.681119 9 6 0 -2.278472 -0.059691 4.429361 10 6 0 -3.521011 0.000000 3.790510 11 6 0 -3.609575 0.059691 2.396167 12 6 0 -2.462050 0.048945 1.637335 13 1 0 -2.547556 0.095564 0.561738 14 1 0 -4.578313 0.109391 1.916558 15 1 0 -4.427720 0.000000 4.384119 16 1 0 -2.226350 -0.109391 5.509066 17 1 0 -0.172392 -0.095564 4.189683 18 1 0 -0.915712 -0.409906 -0.451343 19 1 0 0.157640 0.995580 -0.357004 20 1 0 0.850762 -0.605615 -0.369174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483909 0.000000 3 C 2.491647 1.483909 0.000000 4 H 3.435345 2.180454 1.085024 0.000000 5 H 2.885819 2.097316 1.100204 1.770981 0.000000 6 H 2.584727 2.124217 1.092349 1.779180 1.744819 7 C 2.543617 1.411467 2.543617 2.750296 3.098008 8 C 3.848853 2.471640 2.955599 2.638993 3.425825 9 C 4.980392 3.728000 4.331183 3.947877 4.758965 10 C 5.172018 4.213560 5.172018 4.994891 5.632542 11 C 4.331183 3.728000 4.980392 5.079473 5.473347 12 C 2.955599 2.471640 3.848853 4.153423 4.363497 13 H 2.608786 2.714553 4.194512 4.710675 4.687416 14 H 4.962538 4.604372 5.942022 6.110202 6.427686 15 H 6.229320 5.297301 6.229320 5.990320 6.670454 16 H 5.942022 4.604372 4.962538 4.392184 5.327632 17 H 4.194512 2.714553 2.608786 1.986139 2.995363 18 H 1.085024 2.180454 3.435345 4.322274 3.722096 19 H 1.100204 2.097316 2.885819 3.722096 3.526117 20 H 1.092349 2.124217 2.584727 3.656849 2.636480 6 7 8 9 10 6 H 0.000000 7 C 3.371506 0.000000 8 C 3.928008 1.427242 0.000000 9 C 5.290023 2.437712 1.375774 0.000000 10 C 6.064829 2.802094 2.399992 1.398427 0.000000 11 C 5.754657 2.437712 2.800163 2.433098 1.398427 12 C 4.540319 1.427242 2.444785 2.800163 2.399992 13 H 4.700018 2.181283 3.431894 3.880080 3.373681 14 H 6.653463 3.420280 3.882129 3.410578 2.154426 15 H 7.129021 3.885834 3.378029 2.150553 1.083740 16 H 5.933857 3.420280 2.135460 1.082104 2.154426 17 H 3.592605 2.181283 1.079997 2.119977 3.373681 18 H 3.656849 2.750296 4.153423 5.079473 4.994891 19 H 2.636480 3.098008 4.363497 5.473347 5.632542 20 H 2.486182 3.371506 4.540319 5.754657 6.064829 11 12 13 14 15 11 C 0.000000 12 C 1.375774 0.000000 13 H 2.119977 1.079997 0.000000 14 H 1.082104 2.135460 2.441251 0.000000 15 H 2.150553 3.378029 4.260839 2.474571 0.000000 16 H 3.410578 3.882129 4.961979 4.299501 2.474571 17 H 3.880080 3.431894 4.340497 4.961979 4.260839 18 H 3.947877 2.638993 1.986139 4.392184 5.990320 19 H 4.758965 3.425825 2.995363 5.327632 6.670454 20 H 5.290023 3.928008 3.592605 5.933857 7.129021 16 17 18 19 20 16 H 0.000000 17 H 2.441251 0.000000 18 H 6.110202 4.710675 0.000000 19 H 6.427686 4.687416 1.770981 0.000000 20 H 6.653463 4.700018 1.779180 1.744819 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082724 1.243074 -2.383821 2 6 0 -0.000000 -0.000000 -1.577651 3 6 0 0.082724 -1.243074 -2.383821 4 1 0 0.494539 -2.103793 -1.867248 5 1 0 -0.936520 -1.493756 -2.713591 6 1 0 0.648597 -1.060470 -3.300156 7 6 0 -0.000000 -0.000000 -0.166185 8 6 0 -0.000000 -1.222393 0.570548 9 6 0 -0.010990 -1.216499 1.946266 10 6 0 0.000000 0.000000 2.635909 11 6 0 0.010990 1.216499 1.946266 12 6 0 0.000000 1.222393 0.570548 13 1 0 0.008674 2.170231 0.052938 14 1 0 0.023338 2.149624 2.494057 15 1 0 0.000000 0.000000 3.719649 16 1 0 -0.023338 -2.149624 2.494057 17 1 0 -0.008674 -2.170231 0.052938 18 1 0 -0.494539 2.103793 -1.867248 19 1 0 0.936520 1.493756 -2.713591 20 1 0 -0.648597 1.060470 -3.300156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4559473 1.1980954 0.8998896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.9968616577 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.84D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.57D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000409 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) 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) = -349.414983124 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0046 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 0.000119791 0.000051043 -0.000011979 2 6 -0.000065825 0.000000000 0.000043094 3 6 0.000058891 -0.000051043 -0.000105001 4 1 -0.000007039 -0.000023570 0.000010789 5 1 -0.000037231 0.000056578 0.000025972 6 1 -0.000038243 -0.000019049 0.000036268 7 6 0.000009601 -0.000000000 -0.000006286 8 6 0.000035656 0.000029891 -0.000031421 9 6 -0.000012938 -0.000006152 0.000004956 10 6 -0.000006943 0.000000000 0.000004546 11 6 -0.000009717 0.000006152 0.000009876 12 6 0.000043059 -0.000029891 -0.000020113 13 1 -0.000004860 -0.000004686 -0.000007574 14 1 0.000002325 -0.000007168 -0.000006969 15 1 0.000001092 -0.000000000 -0.000000715 16 1 0.000007317 0.000007168 0.000000657 17 1 0.000004999 0.000004686 0.000007484 18 1 -0.000012703 0.000023570 0.000002136 19 1 -0.000038695 -0.000056578 0.000023736 20 1 -0.000048537 0.000019049 0.000020546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119791 RMS 0.000033171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083179 RMS 0.000021752 Search for a local minimum. Step number 7 out of a maximum of 103 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 3 4 5 6 7 DE= -1.77D-06 DEPred=-1.34D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 9.0800D-01 7.5217D-02 Trust test= 1.32D+00 RLast= 2.51D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00960 0.01166 0.01236 0.01741 Eigenvalues --- 0.01851 0.02023 0.02064 0.02112 0.02204 Eigenvalues --- 0.02230 0.02277 0.02292 0.06212 0.06800 Eigenvalues --- 0.07802 0.08118 0.15303 0.15976 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16152 0.16731 0.21975 0.22000 Eigenvalues --- 0.24007 0.25000 0.25000 0.29356 0.31669 Eigenvalues --- 0.31835 0.32620 0.33117 0.33964 0.34165 Eigenvalues --- 0.34973 0.35542 0.35740 0.35740 0.36096 Eigenvalues --- 0.36352 0.39172 0.40058 0.40554 0.44513 Eigenvalues --- 0.44676 0.47715 0.49932 0.53369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-8.73518579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83885 -0.76350 -0.10891 -0.06283 0.53824 RFO-DIIS coefs: -0.44186 Iteration 1 RMS(Cart)= 0.00368788 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 9.79D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80418 -0.00004 -0.00057 0.00034 -0.00023 2.80395 R2 2.05040 0.00000 -0.00020 0.00010 -0.00010 2.05030 R3 2.07908 -0.00007 0.00027 -0.00028 -0.00001 2.07907 R4 2.06424 -0.00005 -0.00003 -0.00012 -0.00015 2.06409 R5 2.80418 -0.00004 -0.00057 0.00034 -0.00023 2.80395 R6 2.66729 -0.00008 0.00034 -0.00018 0.00016 2.66744 R7 2.05040 0.00000 -0.00020 0.00010 -0.00010 2.05030 R8 2.07908 -0.00007 0.00027 -0.00028 -0.00001 2.07907 R9 2.06424 -0.00005 -0.00003 -0.00012 -0.00015 2.06409 R10 2.69710 -0.00002 -0.00011 0.00007 -0.00004 2.69706 R11 2.69710 -0.00002 -0.00011 0.00007 -0.00004 2.69706 R12 2.59984 0.00001 0.00001 0.00004 0.00005 2.59989 R13 2.04090 0.00001 -0.00002 -0.00003 -0.00004 2.04086 R14 2.64264 0.00001 -0.00003 -0.00000 -0.00003 2.64262 R15 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R16 2.64264 0.00001 -0.00003 -0.00000 -0.00003 2.64262 R17 2.04797 -0.00000 -0.00001 0.00000 -0.00001 2.04796 R18 2.59984 0.00001 0.00001 0.00004 0.00005 2.59989 R19 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R20 2.04090 0.00001 -0.00002 -0.00003 -0.00004 2.04086 A1 2.01201 -0.00001 0.00087 -0.00042 0.00044 2.01245 A2 1.87765 -0.00001 -0.00121 0.00049 -0.00072 1.87694 A3 1.92259 0.00001 0.00068 -0.00021 0.00048 1.92306 A4 1.88975 -0.00002 -0.00013 -0.00028 -0.00041 1.88933 A5 1.91279 0.00001 0.00041 -0.00019 0.00021 1.91301 A6 1.84062 0.00002 -0.00081 0.00072 -0.00009 1.84054 A7 1.99293 -0.00002 0.00029 -0.00060 -0.00031 1.99261 A8 2.14513 0.00001 -0.00014 0.00030 0.00016 2.14529 A9 2.14513 0.00001 -0.00014 0.00030 0.00016 2.14529 A10 2.01201 -0.00001 0.00087 -0.00042 0.00044 2.01245 A11 1.87765 -0.00001 -0.00121 0.00049 -0.00072 1.87694 A12 1.92259 0.00001 0.00068 -0.00021 0.00048 1.92306 A13 1.88975 -0.00002 -0.00013 -0.00028 -0.00041 1.88933 A14 1.91279 0.00001 0.00041 -0.00019 0.00021 1.91301 A15 1.84062 0.00002 -0.00081 0.00072 -0.00009 1.84054 A16 2.11320 -0.00002 0.00007 -0.00001 0.00006 2.11326 A17 2.11320 -0.00002 0.00007 -0.00001 0.00006 2.11326 A18 2.05679 0.00003 -0.00015 0.00002 -0.00013 2.05666 A19 2.10889 -0.00001 0.00010 -0.00002 0.00008 2.10897 A20 2.09933 0.00001 0.00029 -0.00006 0.00022 2.09955 A21 2.07481 0.00000 -0.00036 0.00008 -0.00029 2.07453 A22 2.09070 -0.00000 0.00009 -0.00003 0.00005 2.09076 A23 2.09741 -0.00001 -0.00017 0.00006 -0.00010 2.09730 A24 2.09507 0.00001 0.00008 -0.00003 0.00005 2.09512 A25 2.11016 -0.00000 -0.00019 0.00008 -0.00011 2.11005 A26 2.08651 0.00000 0.00009 -0.00004 0.00006 2.08657 A27 2.08651 0.00000 0.00009 -0.00004 0.00006 2.08657 A28 2.09070 -0.00000 0.00009 -0.00003 0.00005 2.09076 A29 2.09507 0.00001 0.00008 -0.00003 0.00005 2.09512 A30 2.09741 -0.00001 -0.00017 0.00006 -0.00010 2.09730 A31 2.10889 -0.00001 0.00010 -0.00002 0.00008 2.10897 A32 2.09933 0.00001 0.00029 -0.00006 0.00022 2.09955 A33 2.07481 0.00000 -0.00036 0.00008 -0.00029 2.07453 D1 2.77272 0.00002 -0.00074 -0.00020 -0.00094 2.77178 D2 -0.36887 0.00002 -0.00074 -0.00020 -0.00094 -0.36981 D3 -1.40051 -0.00002 -0.00125 -0.00046 -0.00171 -1.40222 D4 1.74109 -0.00002 -0.00125 -0.00046 -0.00171 1.73937 D5 0.59733 0.00001 -0.00252 0.00056 -0.00196 0.59536 D6 -2.54427 0.00001 -0.00252 0.00056 -0.00196 -2.54623 D7 2.77272 0.00002 -0.00074 -0.00020 -0.00094 2.77178 D8 -1.40051 -0.00002 -0.00125 -0.00046 -0.00171 -1.40222 D9 0.59733 0.00001 -0.00252 0.00056 -0.00196 0.59536 D10 -0.36887 0.00002 -0.00074 -0.00020 -0.00094 -0.36981 D11 1.74109 -0.00002 -0.00125 -0.00046 -0.00171 1.73937 D12 -2.54427 0.00001 -0.00252 0.00056 -0.00196 -2.54623 D13 3.07514 0.00005 0.00440 0.00064 0.00505 3.08019 D14 -0.06645 0.00005 0.00440 0.00064 0.00505 -0.06140 D15 -0.06645 0.00005 0.00440 0.00064 0.00505 -0.06140 D16 3.07514 0.00005 0.00440 0.00064 0.00505 3.08019 D17 -3.13229 -0.00000 -0.00039 0.00009 -0.00030 -3.13259 D18 -0.00930 0.00000 0.00037 0.00003 0.00040 -0.00890 D19 0.00930 -0.00000 -0.00039 0.00009 -0.00030 0.00901 D20 3.13229 0.00000 0.00037 0.00003 0.00040 3.13270 D21 -3.13229 -0.00000 -0.00039 0.00009 -0.00030 -3.13259 D22 -0.00930 0.00000 0.00037 0.00003 0.00040 -0.00890 D23 0.00930 -0.00000 -0.00039 0.00009 -0.00030 0.00901 D24 3.13229 0.00000 0.00037 0.00003 0.00040 3.13270 D25 -0.01840 0.00000 0.00076 -0.00018 0.00059 -0.01781 D26 3.12827 0.00001 0.00060 0.00001 0.00061 3.12888 D27 3.14154 -0.00000 -0.00000 -0.00011 -0.00011 3.14143 D28 0.00502 0.00000 -0.00016 0.00007 -0.00009 0.00494 D29 0.00925 -0.00000 -0.00039 0.00009 -0.00030 0.00895 D30 -3.13234 -0.00000 -0.00039 0.00009 -0.00030 -3.13264 D31 -3.13741 -0.00000 -0.00023 -0.00010 -0.00032 -3.13773 D32 0.00418 -0.00000 -0.00023 -0.00010 -0.00032 0.00386 D33 0.00925 -0.00000 -0.00039 0.00009 -0.00030 0.00895 D34 -3.13741 -0.00000 -0.00023 -0.00010 -0.00032 -3.13773 D35 -3.13234 -0.00000 -0.00039 0.00009 -0.00030 -3.13264 D36 0.00418 -0.00000 -0.00023 -0.00010 -0.00032 0.00386 D37 -0.01840 0.00000 0.00076 -0.00018 0.00059 -0.01781 D38 3.14154 -0.00000 -0.00000 -0.00011 -0.00011 3.14143 D39 3.12827 0.00001 0.00060 0.00001 0.00061 3.12888 D40 0.00502 0.00000 -0.00016 0.00007 -0.00009 0.00494 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010910 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-2.851694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003180 -0.029411 -0.000942 2 6 0 0.004305 0.000000 1.482536 3 6 0 1.360968 0.029411 2.082726 4 1 0 1.410214 0.404761 3.099510 5 1 0 1.748755 -1.000161 2.076351 6 1 0 2.041682 0.600770 1.447721 7 6 0 -1.176666 0.000000 2.255701 8 6 0 -1.124068 -0.046181 3.681205 9 6 0 -2.278521 -0.056589 4.429507 10 6 0 -3.521165 0.000000 3.790611 11 6 0 -3.609728 0.056590 2.396154 12 6 0 -2.462151 0.046181 1.637350 13 1 0 -2.548023 0.090286 0.561699 14 1 0 -4.578493 0.103618 1.916324 15 1 0 -4.427870 0.000000 4.384217 16 1 0 -2.226207 -0.103618 5.509325 17 1 0 -0.172544 -0.090286 4.190126 18 1 0 -0.915399 -0.404761 -0.452749 19 1 0 0.157763 1.000161 -0.353812 20 1 0 0.851081 -0.600770 -0.370862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483788 0.000000 3 C 2.491190 1.483788 0.000000 4 H 3.434965 2.180599 1.084971 0.000000 5 H 2.885615 2.096675 1.100199 1.770669 0.000000 6 H 2.584030 2.124392 1.092271 1.779207 1.744695 7 C 2.543692 1.411551 2.543692 2.750962 3.096866 8 C 3.849010 2.471741 2.955715 2.638996 3.426186 9 C 4.980642 3.728154 4.331357 3.948228 4.758847 10 C 5.172326 4.213804 5.172326 4.995993 5.631258 11 C 4.331357 3.728154 4.980642 5.080920 5.471046 12 C 2.955715 2.471741 3.849010 4.154720 4.361110 13 H 2.609046 2.714861 4.194930 4.712432 4.684608 14 H 4.962569 4.604448 5.942255 6.111892 6.424796 15 H 6.229636 5.297539 6.229636 5.991454 6.669128 16 H 5.942255 4.604448 4.962569 4.391948 5.328172 17 H 4.194930 2.714861 2.609046 1.984852 2.997884 18 H 1.084971 2.180599 3.434965 4.322307 3.721366 19 H 1.100199 2.096675 2.885615 3.721366 3.526788 20 H 1.092271 2.124392 2.584030 3.656119 2.637079 6 7 8 9 10 6 H 0.000000 7 C 3.372169 0.000000 8 C 3.927973 1.427222 0.000000 9 C 5.290305 2.437770 1.375800 0.000000 10 C 6.065915 2.802253 2.400036 1.398412 0.000000 11 C 5.756222 2.437770 2.800076 2.432992 1.398412 12 C 4.541810 1.427222 2.444655 2.800076 2.400036 13 H 4.702236 2.181379 3.431850 3.879968 3.373578 14 H 6.655333 3.420283 3.882048 3.410518 2.154444 15 H 7.130150 3.885989 3.378086 2.150571 1.083736 16 H 5.933604 3.420283 2.135423 1.082106 2.154444 17 H 3.591816 2.181379 1.079975 2.119806 3.373578 18 H 3.656119 2.750962 4.154720 5.080920 4.995993 19 H 2.637079 3.096866 4.361110 5.471046 5.631258 20 H 2.483641 3.372169 4.541810 5.756222 6.065915 11 12 13 14 15 11 C 0.000000 12 C 1.375800 0.000000 13 H 2.119806 1.079975 0.000000 14 H 1.082106 2.135423 2.440900 0.000000 15 H 2.150571 3.378086 4.260707 2.474656 0.000000 16 H 3.410518 3.882048 4.961871 4.299518 2.474656 17 H 3.879968 3.431850 4.340622 4.961871 4.260707 18 H 3.948228 2.638996 1.984852 4.391948 5.991454 19 H 4.758847 3.426186 2.997884 5.328172 6.669128 20 H 5.290305 3.927973 3.591816 5.933604 7.130150 16 17 18 19 20 16 H 0.000000 17 H 2.440900 0.000000 18 H 6.111892 4.712432 0.000000 19 H 6.424796 4.684608 1.770669 0.000000 20 H 6.655333 4.702236 1.779207 1.744695 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076437 1.243248 -2.384027 2 6 0 -0.000000 0.000000 -1.577726 3 6 0 0.076437 -1.243248 -2.384027 4 1 0 0.484678 -2.106103 -1.868294 5 1 0 -0.944576 -1.489072 -2.711960 6 1 0 0.641403 -1.063354 -3.301363 7 6 0 -0.000000 0.000000 -0.166176 8 6 0 0.000000 -1.222328 0.570626 9 6 0 -0.010638 -1.216449 1.946372 10 6 0 0.000000 -0.000000 2.636077 11 6 0 0.010638 1.216449 1.946372 12 6 0 0.000000 1.222328 0.570626 13 1 0 0.008296 2.170295 0.053292 14 1 0 0.022418 2.149642 2.494064 15 1 0 0.000000 -0.000000 3.719813 16 1 0 -0.022418 -2.149642 2.494064 17 1 0 -0.008296 -2.170295 0.053292 18 1 0 -0.484678 2.106103 -1.868294 19 1 0 0.944576 1.489072 -2.711960 20 1 0 -0.641403 1.063354 -3.301363 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4565093 1.1980009 0.8998000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.9971650099 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.83D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.51D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000976 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) 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) = -349.414983873 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0046 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 0.000115684 0.000074575 -0.000052881 2 6 -0.000123078 0.000000000 0.000080578 3 6 0.000094736 -0.000074575 -0.000084878 4 1 -0.000019678 -0.000001604 0.000040090 5 1 -0.000022426 0.000030455 0.000032107 6 1 -0.000031953 0.000015869 0.000021582 7 6 0.000047666 -0.000000000 -0.000031206 8 6 0.000011750 0.000004606 0.000005522 9 6 0.000005440 0.000000012 0.000003508 10 6 0.000002922 -0.000000000 -0.000001913 11 6 -0.000001039 -0.000000012 -0.000006388 12 6 -0.000000362 -0.000004606 -0.000012978 13 1 0.000013842 -0.000007316 -0.000016394 14 1 0.000000924 -0.000002795 -0.000000972 15 1 -0.000000678 0.000000000 0.000000444 16 1 0.000001260 0.000002795 -0.000000458 17 1 0.000020562 0.000007316 -0.000006130 18 1 -0.000044614 0.000001604 0.000002002 19 1 -0.000038397 -0.000030455 0.000007712 20 1 -0.000032561 -0.000015869 0.000020654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123078 RMS 0.000037033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122259 RMS 0.000021586 Search for a local minimum. Step number 8 out of a maximum of 103 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 3 4 5 6 7 8 DE= -7.48D-07 DEPred=-2.85D-07 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.18D-02 DXMaxT set to 5.40D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00615 0.00960 0.01236 0.01741 Eigenvalues --- 0.01851 0.02028 0.02063 0.02112 0.02204 Eigenvalues --- 0.02227 0.02277 0.02292 0.06409 0.06795 Eigenvalues --- 0.07804 0.08245 0.15591 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16125 0.17249 0.22000 0.22018 Eigenvalues --- 0.23916 0.25000 0.25000 0.28761 0.31704 Eigenvalues --- 0.31835 0.32620 0.32953 0.33964 0.34165 Eigenvalues --- 0.35119 0.35542 0.35740 0.35740 0.36096 Eigenvalues --- 0.36445 0.38595 0.40057 0.40327 0.44516 Eigenvalues --- 0.44676 0.47715 0.49889 0.53958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.96988636D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.63902 -0.64191 -0.11246 0.11033 0.00502 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286130 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 5.98D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80395 0.00002 -0.00010 0.00017 0.00007 2.80402 R2 2.05030 0.00004 -0.00006 0.00010 0.00004 2.05033 R3 2.07907 -0.00004 -0.00028 0.00014 -0.00015 2.07893 R4 2.06409 -0.00002 -0.00016 0.00009 -0.00007 2.06402 R5 2.80395 0.00002 -0.00010 0.00017 0.00007 2.80402 R6 2.66744 -0.00012 -0.00015 -0.00001 -0.00016 2.66728 R7 2.05030 0.00004 -0.00006 0.00010 0.00004 2.05033 R8 2.07907 -0.00004 -0.00028 0.00014 -0.00015 2.07893 R9 2.06409 -0.00002 -0.00016 0.00009 -0.00007 2.06402 R10 2.69706 -0.00001 -0.00003 0.00006 0.00003 2.69709 R11 2.69706 -0.00001 -0.00003 0.00006 0.00003 2.69709 R12 2.59989 -0.00001 0.00003 -0.00003 -0.00000 2.59988 R13 2.04086 0.00001 -0.00001 -0.00000 -0.00001 2.04084 R14 2.64262 0.00002 0.00001 0.00000 0.00001 2.64262 R15 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R16 2.64262 0.00002 0.00001 0.00000 0.00001 2.64262 R17 2.04796 0.00000 -0.00000 0.00001 0.00000 2.04797 R18 2.59989 -0.00001 0.00003 -0.00003 -0.00000 2.59988 R19 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R20 2.04086 0.00001 -0.00001 -0.00000 -0.00001 2.04084 A1 2.01245 -0.00004 0.00019 -0.00018 0.00000 2.01245 A2 1.87694 0.00002 -0.00012 0.00007 -0.00005 1.87689 A3 1.92306 -0.00001 0.00003 -0.00001 0.00002 1.92309 A4 1.88933 -0.00001 -0.00025 -0.00004 -0.00029 1.88904 A5 1.91301 0.00001 0.00002 -0.00005 -0.00003 1.91298 A6 1.84054 0.00003 0.00012 0.00025 0.00037 1.84091 A7 1.99261 0.00004 -0.00031 0.00003 -0.00028 1.99233 A8 2.14529 -0.00002 0.00015 -0.00001 0.00014 2.14543 A9 2.14529 -0.00002 0.00015 -0.00001 0.00014 2.14543 A10 2.01245 -0.00004 0.00019 -0.00018 0.00000 2.01245 A11 1.87694 0.00002 -0.00012 0.00007 -0.00005 1.87689 A12 1.92306 -0.00001 0.00003 -0.00001 0.00002 1.92309 A13 1.88933 -0.00001 -0.00025 -0.00004 -0.00029 1.88904 A14 1.91301 0.00001 0.00002 -0.00005 -0.00003 1.91298 A15 1.84054 0.00003 0.00012 0.00025 0.00037 1.84091 A16 2.11326 -0.00002 -0.00001 0.00001 0.00000 2.11326 A17 2.11326 -0.00002 -0.00001 0.00001 0.00000 2.11326 A18 2.05666 0.00004 0.00003 -0.00003 -0.00000 2.05666 A19 2.10897 -0.00002 -0.00001 0.00002 0.00000 2.10897 A20 2.09955 -0.00001 0.00014 -0.00010 0.00004 2.09960 A21 2.07453 0.00003 -0.00012 0.00008 -0.00004 2.07449 A22 2.09076 -0.00001 0.00003 -0.00003 -0.00000 2.09075 A23 2.09730 0.00000 -0.00007 0.00005 -0.00002 2.09728 A24 2.09512 0.00000 0.00005 -0.00003 0.00002 2.09514 A25 2.11005 0.00001 -0.00004 0.00005 0.00001 2.11006 A26 2.08657 -0.00001 0.00002 -0.00002 -0.00001 2.08656 A27 2.08657 -0.00001 0.00002 -0.00002 -0.00001 2.08656 A28 2.09076 -0.00001 0.00003 -0.00003 -0.00000 2.09075 A29 2.09512 0.00000 0.00005 -0.00003 0.00002 2.09514 A30 2.09730 0.00000 -0.00007 0.00005 -0.00002 2.09728 A31 2.10897 -0.00002 -0.00001 0.00002 0.00000 2.10897 A32 2.09955 -0.00001 0.00014 -0.00010 0.00004 2.09960 A33 2.07453 0.00003 -0.00012 0.00008 -0.00004 2.07449 D1 2.77178 0.00001 0.00170 -0.00004 0.00166 2.77344 D2 -0.36981 0.00001 0.00170 -0.00004 0.00166 -0.36815 D3 -1.40222 -0.00002 0.00140 -0.00015 0.00125 -1.40098 D4 1.73937 -0.00002 0.00140 -0.00015 0.00125 1.74062 D5 0.59536 0.00002 0.00149 0.00018 0.00167 0.59703 D6 -2.54623 0.00002 0.00149 0.00018 0.00167 -2.54456 D7 2.77178 0.00001 0.00170 -0.00004 0.00166 2.77344 D8 -1.40222 -0.00002 0.00140 -0.00015 0.00125 -1.40098 D9 0.59536 0.00002 0.00149 0.00018 0.00167 0.59703 D10 -0.36981 0.00001 0.00170 -0.00004 0.00166 -0.36815 D11 1.73937 -0.00002 0.00140 -0.00015 0.00125 1.74062 D12 -2.54623 0.00002 0.00149 0.00018 0.00167 -2.54456 D13 3.08019 0.00003 0.00366 0.00001 0.00367 3.08386 D14 -0.06140 0.00003 0.00366 0.00001 0.00367 -0.05773 D15 -0.06140 0.00003 0.00366 0.00001 0.00367 -0.05773 D16 3.08019 0.00003 0.00366 0.00001 0.00367 3.08386 D17 -3.13259 -0.00000 -0.00023 -0.00005 -0.00027 -3.13286 D18 -0.00890 0.00000 0.00034 0.00013 0.00047 -0.00842 D19 0.00901 -0.00000 -0.00023 -0.00005 -0.00027 0.00873 D20 3.13270 0.00000 0.00034 0.00013 0.00047 3.13317 D21 -3.13259 -0.00000 -0.00023 -0.00005 -0.00027 -3.13286 D22 -0.00890 0.00000 0.00034 0.00013 0.00047 -0.00842 D23 0.00901 -0.00000 -0.00023 -0.00005 -0.00027 0.00873 D24 3.13270 0.00000 0.00034 0.00013 0.00047 3.13317 D25 -0.01781 0.00000 0.00045 0.00010 0.00054 -0.01727 D26 3.12888 0.00000 0.00047 0.00006 0.00052 3.12940 D27 3.14143 -0.00000 -0.00011 -0.00008 -0.00019 3.14124 D28 0.00494 -0.00000 -0.00009 -0.00012 -0.00021 0.00472 D29 0.00895 -0.00000 -0.00023 -0.00005 -0.00027 0.00868 D30 -3.13264 -0.00000 -0.00023 -0.00005 -0.00027 -3.13291 D31 -3.13773 -0.00000 -0.00024 -0.00001 -0.00025 -3.13798 D32 0.00386 -0.00000 -0.00024 -0.00001 -0.00025 0.00361 D33 0.00895 -0.00000 -0.00023 -0.00005 -0.00027 0.00868 D34 -3.13773 -0.00000 -0.00024 -0.00001 -0.00025 -3.13798 D35 -3.13264 -0.00000 -0.00023 -0.00005 -0.00027 -3.13291 D36 0.00386 -0.00000 -0.00024 -0.00001 -0.00025 0.00361 D37 -0.01781 0.00000 0.00045 0.00010 0.00054 -0.01727 D38 3.14143 -0.00000 -0.00011 -0.00008 -0.00019 3.14124 D39 3.12888 0.00000 0.00047 0.00006 0.00052 3.12940 D40 0.00494 -0.00000 -0.00009 -0.00012 -0.00021 0.00472 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010761 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-2.284950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003087 -0.026950 -0.000971 2 6 0 0.004220 0.000000 1.482592 3 6 0 1.361032 0.026950 2.082653 4 1 0 1.410613 0.399066 3.100629 5 1 0 1.748146 -1.002769 2.073319 6 1 0 2.041867 0.600019 1.449386 7 6 0 -1.176679 0.000000 2.255709 8 6 0 -1.124041 -0.044107 3.681292 9 6 0 -2.278478 -0.054202 4.429619 10 6 0 -3.521183 0.000000 3.790622 11 6 0 -3.609814 0.054202 2.396070 12 6 0 -2.462220 0.044107 1.637290 13 1 0 -2.548189 0.086164 0.561572 14 1 0 -4.578626 0.099163 1.916138 15 1 0 -4.427888 0.000000 4.384230 16 1 0 -2.226089 -0.099163 5.509521 17 1 0 -0.172494 -0.086164 4.190329 18 1 0 -0.916265 -0.399066 -0.453562 19 1 0 0.160297 1.002769 -0.352041 20 1 0 0.849629 -0.600019 -0.371699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483825 0.000000 3 C 2.491027 1.483825 0.000000 4 H 3.435107 2.180651 1.084990 0.000000 5 H 2.884739 2.096612 1.100121 1.770433 0.000000 6 H 2.584273 2.124413 1.092232 1.779175 1.744847 7 C 2.543747 1.411464 2.543747 2.750858 3.097323 8 C 3.849142 2.471680 2.955720 2.637810 3.428421 9 C 4.980791 3.728085 4.331382 3.947285 4.760844 10 C 5.172417 4.213724 5.172417 4.995793 5.632095 11 C 4.331382 3.728085 4.980791 5.081340 5.470748 12 C 2.955720 2.471680 3.849142 4.155260 4.360418 13 H 2.608983 2.714865 4.195140 4.713473 4.682911 14 H 4.962536 4.604375 5.942430 6.112605 6.423940 15 H 6.229733 5.297460 6.229733 5.991242 6.670026 16 H 5.942430 4.604375 4.962536 4.390512 5.330903 17 H 4.195140 2.714865 2.608983 1.982201 3.001791 18 H 1.084990 2.180651 3.435107 4.322459 3.721381 19 H 1.100121 2.096612 2.884739 3.721381 3.525027 20 H 1.092232 2.124413 2.584273 3.656492 2.635840 6 7 8 9 10 6 H 0.000000 7 C 3.371827 0.000000 8 C 3.926739 1.427236 0.000000 9 C 5.289157 2.437783 1.375798 0.000000 10 C 6.065388 2.802259 2.400039 1.398417 0.000000 11 C 5.756355 2.437783 2.800094 2.433009 1.398417 12 C 4.542152 1.427236 2.444677 2.800094 2.400039 13 H 4.703284 2.181414 3.431883 3.879979 3.373560 14 H 6.655797 3.420290 3.882068 3.410541 2.154463 15 H 7.129591 3.885996 3.378087 2.150573 1.083737 16 H 5.932032 3.420290 2.135407 1.082106 2.154463 17 H 3.589848 2.181414 1.079967 2.119776 3.373560 18 H 3.656492 2.750858 4.155260 5.081340 4.995793 19 H 2.635840 3.097323 4.360418 5.470748 5.632095 20 H 2.485533 3.371827 4.542152 5.756355 6.065388 11 12 13 14 15 11 C 0.000000 12 C 1.375798 0.000000 13 H 2.119776 1.079967 0.000000 14 H 1.082106 2.135407 2.440838 0.000000 15 H 2.150573 3.378087 4.260681 2.474678 0.000000 16 H 3.410541 3.882068 4.961884 4.299554 2.474678 17 H 3.879979 3.431883 4.340680 4.961884 4.260681 18 H 3.947285 2.637810 1.982201 4.390512 5.991242 19 H 4.760844 3.428421 3.001791 5.330903 6.670026 20 H 5.289157 3.926739 3.589848 5.932032 7.129591 16 17 18 19 20 16 H 0.000000 17 H 2.440838 0.000000 18 H 6.112605 4.713473 0.000000 19 H 6.423940 4.682911 1.770433 0.000000 20 H 6.655797 4.703284 1.779175 1.744847 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071865 1.243438 -2.384124 2 6 0 -0.000000 0.000000 -1.577629 3 6 0 0.071865 -1.243438 -2.384124 4 1 0 0.475451 -2.108283 -1.868019 5 1 0 -0.949814 -1.484691 -2.713115 6 1 0 0.638899 -1.065963 -3.300610 7 6 0 -0.000000 0.000000 -0.166165 8 6 0 0.000000 -1.222339 0.570647 9 6 0 -0.010314 -1.216461 1.946394 10 6 0 0.000000 -0.000000 2.636095 11 6 0 0.010314 1.216461 1.946394 12 6 0 0.000000 1.222339 0.570647 13 1 0 0.007856 2.170326 0.053358 14 1 0 0.021609 2.149668 2.494069 15 1 0 0.000000 -0.000000 3.719831 16 1 0 -0.021609 -2.149668 2.494069 17 1 0 -0.007856 -2.170326 0.053358 18 1 0 -0.475451 2.108283 -1.868019 19 1 0 0.949814 1.484691 -2.713115 20 1 0 -0.638899 1.065963 -3.300610 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4566092 1.1980104 0.8997635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.9983693478 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.83D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.47D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000719 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) 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) = -349.414984201 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0046 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 0.000028017 0.000017478 -0.000025765 2 6 -0.000042139 0.000000000 0.000027588 3 6 0.000034820 -0.000017478 -0.000015374 4 1 -0.000003749 0.000003454 0.000009901 5 1 -0.000005409 -0.000001247 0.000009467 6 1 -0.000006207 0.000008818 0.000001620 7 6 0.000026363 -0.000000000 -0.000017260 8 6 -0.000009889 0.000001424 0.000016451 9 6 0.000008852 -0.000001037 -0.000000766 10 6 0.000002280 -0.000000000 -0.000001493 11 6 0.000004243 0.000001037 -0.000007807 12 6 -0.000019034 -0.000001424 0.000002484 13 1 0.000006484 -0.000001332 -0.000002161 14 1 -0.000000659 0.000000102 0.000002290 15 1 -0.000000802 0.000000000 0.000000525 16 1 -0.000002363 -0.000000102 -0.000000312 17 1 0.000004574 0.000001332 -0.000005078 18 1 -0.000010574 -0.000003454 -0.000000523 19 1 -0.000010841 0.000001247 0.000001171 20 1 -0.000003967 -0.000008818 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042139 RMS 0.000012099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023963 RMS 0.000005457 Search for a local minimum. Step number 9 out of a maximum of 103 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 3 4 5 6 7 8 9 DE= -3.28D-07 DEPred=-2.28D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.27D-03 DXMaxT set to 5.40D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00579 0.00960 0.01236 0.01741 Eigenvalues --- 0.01851 0.02030 0.02063 0.02112 0.02204 Eigenvalues --- 0.02231 0.02278 0.02292 0.06240 0.06796 Eigenvalues --- 0.07238 0.07804 0.15156 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16135 0.16798 0.21982 0.22000 Eigenvalues --- 0.23431 0.25000 0.25000 0.28992 0.31149 Eigenvalues --- 0.31835 0.32620 0.32626 0.33964 0.34165 Eigenvalues --- 0.35099 0.35542 0.35740 0.35740 0.36096 Eigenvalues --- 0.36419 0.39357 0.40058 0.41384 0.44517 Eigenvalues --- 0.44676 0.47715 0.49353 0.50049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.17215787D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98218 0.12297 -0.10515 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031754 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.55D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80402 0.00002 -0.00003 0.00008 0.00005 2.80408 R2 2.05033 0.00001 -0.00001 0.00004 0.00003 2.05036 R3 2.07893 -0.00000 0.00000 -0.00002 -0.00002 2.07890 R4 2.06402 -0.00000 -0.00001 -0.00001 -0.00002 2.06400 R5 2.80402 0.00002 -0.00003 0.00008 0.00005 2.80408 R6 2.66728 -0.00002 0.00002 -0.00008 -0.00006 2.66722 R7 2.05033 0.00001 -0.00001 0.00004 0.00003 2.05036 R8 2.07893 -0.00000 0.00000 -0.00002 -0.00002 2.07890 R9 2.06402 -0.00000 -0.00001 -0.00001 -0.00002 2.06400 R10 2.69709 0.00001 -0.00000 0.00002 0.00002 2.69710 R11 2.69709 0.00001 -0.00000 0.00002 0.00002 2.69710 R12 2.59988 -0.00001 0.00001 -0.00002 -0.00001 2.59987 R13 2.04084 0.00000 -0.00000 0.00001 0.00000 2.04084 R14 2.64262 0.00000 -0.00000 0.00001 0.00001 2.64263 R15 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R16 2.64262 0.00000 -0.00000 0.00001 0.00001 2.64263 R17 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R18 2.59988 -0.00001 0.00001 -0.00002 -0.00001 2.59987 R19 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R20 2.04084 0.00000 -0.00000 0.00001 0.00000 2.04084 A1 2.01245 -0.00001 0.00005 -0.00010 -0.00005 2.01240 A2 1.87689 0.00000 -0.00007 0.00007 -0.00001 1.87688 A3 1.92309 -0.00000 0.00005 -0.00005 -0.00000 1.92308 A4 1.88904 -0.00000 -0.00004 -0.00003 -0.00006 1.88898 A5 1.91298 0.00000 0.00002 -0.00003 -0.00000 1.91298 A6 1.84091 0.00001 -0.00002 0.00016 0.00015 1.84105 A7 1.99233 0.00000 -0.00003 -0.00001 -0.00004 1.99229 A8 2.14543 -0.00000 0.00001 0.00001 0.00002 2.14545 A9 2.14543 -0.00000 0.00001 0.00001 0.00002 2.14545 A10 2.01245 -0.00001 0.00005 -0.00010 -0.00005 2.01240 A11 1.87689 0.00000 -0.00007 0.00007 -0.00001 1.87688 A12 1.92309 -0.00000 0.00005 -0.00005 -0.00000 1.92308 A13 1.88904 -0.00000 -0.00004 -0.00003 -0.00006 1.88898 A14 1.91298 0.00000 0.00002 -0.00003 -0.00000 1.91298 A15 1.84091 0.00001 -0.00002 0.00016 0.00015 1.84105 A16 2.11326 -0.00000 0.00001 -0.00001 -0.00000 2.11326 A17 2.11326 -0.00000 0.00001 -0.00001 -0.00000 2.11326 A18 2.05666 0.00000 -0.00001 0.00002 0.00000 2.05666 A19 2.10897 -0.00000 0.00001 -0.00001 -0.00000 2.10897 A20 2.09960 -0.00001 0.00002 -0.00005 -0.00003 2.09957 A21 2.07449 0.00001 -0.00003 0.00006 0.00003 2.07452 A22 2.09075 -0.00000 0.00001 -0.00001 -0.00001 2.09075 A23 2.09728 0.00000 -0.00001 0.00003 0.00002 2.09729 A24 2.09514 -0.00000 0.00000 -0.00001 -0.00001 2.09513 A25 2.11006 0.00000 -0.00001 0.00003 0.00002 2.11008 A26 2.08656 -0.00000 0.00001 -0.00001 -0.00001 2.08655 A27 2.08656 -0.00000 0.00001 -0.00001 -0.00001 2.08655 A28 2.09075 -0.00000 0.00001 -0.00001 -0.00001 2.09075 A29 2.09514 -0.00000 0.00000 -0.00001 -0.00001 2.09513 A30 2.09728 0.00000 -0.00001 0.00003 0.00002 2.09729 A31 2.10897 -0.00000 0.00001 -0.00001 -0.00000 2.10897 A32 2.09960 -0.00001 0.00002 -0.00005 -0.00003 2.09957 A33 2.07449 0.00001 -0.00003 0.00006 0.00003 2.07452 D1 2.77344 -0.00000 -0.00013 -0.00005 -0.00018 2.77326 D2 -0.36815 -0.00000 -0.00013 -0.00005 -0.00018 -0.36834 D3 -1.40098 -0.00001 -0.00020 -0.00010 -0.00030 -1.40128 D4 1.74062 -0.00001 -0.00020 -0.00010 -0.00030 1.74031 D5 0.59703 0.00001 -0.00024 0.00010 -0.00014 0.59689 D6 -2.54456 0.00001 -0.00024 0.00010 -0.00014 -2.54470 D7 2.77344 -0.00000 -0.00013 -0.00005 -0.00018 2.77326 D8 -1.40098 -0.00001 -0.00020 -0.00010 -0.00030 -1.40128 D9 0.59703 0.00001 -0.00024 0.00010 -0.00014 0.59689 D10 -0.36815 -0.00000 -0.00013 -0.00005 -0.00018 -0.36834 D11 1.74062 -0.00001 -0.00020 -0.00010 -0.00030 1.74031 D12 -2.54456 0.00001 -0.00024 0.00010 -0.00014 -2.54470 D13 3.08386 0.00000 0.00047 0.00000 0.00047 3.08433 D14 -0.05773 0.00000 0.00047 0.00000 0.00047 -0.05726 D15 -0.05773 0.00000 0.00047 0.00000 0.00047 -0.05726 D16 3.08386 0.00000 0.00047 0.00000 0.00047 3.08433 D17 -3.13286 0.00000 -0.00003 0.00001 -0.00001 -3.13287 D18 -0.00842 0.00000 0.00003 0.00003 0.00006 -0.00836 D19 0.00873 0.00000 -0.00003 0.00001 -0.00001 0.00872 D20 3.13317 0.00000 0.00003 0.00003 0.00006 3.13323 D21 -3.13286 0.00000 -0.00003 0.00001 -0.00001 -3.13287 D22 -0.00842 0.00000 0.00003 0.00003 0.00006 -0.00836 D23 0.00873 0.00000 -0.00003 0.00001 -0.00001 0.00872 D24 3.13317 0.00000 0.00003 0.00003 0.00006 3.13323 D25 -0.01727 -0.00000 0.00005 -0.00003 0.00003 -0.01724 D26 3.12940 -0.00000 0.00005 -0.00001 0.00004 3.12944 D27 3.14124 -0.00000 -0.00001 -0.00004 -0.00005 3.14119 D28 0.00472 -0.00000 -0.00001 -0.00003 -0.00003 0.00469 D29 0.00868 0.00000 -0.00003 0.00001 -0.00001 0.00867 D30 -3.13291 0.00000 -0.00003 0.00001 -0.00001 -3.13293 D31 -3.13798 -0.00000 -0.00003 0.00000 -0.00003 -3.13801 D32 0.00361 -0.00000 -0.00003 0.00000 -0.00003 0.00358 D33 0.00868 0.00000 -0.00003 0.00001 -0.00001 0.00867 D34 -3.13798 -0.00000 -0.00003 0.00000 -0.00003 -3.13801 D35 -3.13291 0.00000 -0.00003 0.00001 -0.00001 -3.13293 D36 0.00361 -0.00000 -0.00003 0.00000 -0.00003 0.00358 D37 -0.01727 -0.00000 0.00005 -0.00003 0.00003 -0.01724 D38 3.14124 -0.00000 -0.00001 -0.00004 -0.00005 3.14119 D39 3.12940 -0.00000 0.00005 -0.00001 0.00004 3.12944 D40 0.00472 -0.00000 -0.00001 -0.00003 -0.00003 0.00469 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.075612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4838 -DE/DX = 0.0 ! ! R2 R(1,18) 1.085 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4838 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.085 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1001 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4272 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4272 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3758 -DE/DX = 0.0 ! ! R13 R(8,17) 1.08 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3984 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0821 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3984 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3758 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0821 -DE/DX = 0.0 ! ! R20 R(12,13) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.3051 -DE/DX = 0.0 ! ! A2 A(2,1,19) 107.5376 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.1847 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.234 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6059 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.4761 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1522 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.9239 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.9239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3051 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.5376 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.1847 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.234 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.6059 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.4761 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.0811 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.0811 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.8378 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.8353 -DE/DX = 0.0 ! ! A20 A(7,8,17) 120.298 -DE/DX = 0.0 ! ! A21 A(9,8,17) 118.8595 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.7914 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.1652 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.0427 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.8976 -DE/DX = 0.0 ! ! A26 A(9,10,15) 119.5512 -DE/DX = 0.0 ! ! A27 A(11,10,15) 119.5512 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.7914 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.0427 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.1652 -DE/DX = 0.0 ! ! A31 A(7,12,11) 120.8353 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.298 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.8595 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 158.9063 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -21.0937 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -80.27 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 99.73 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 34.2073 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -145.7927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 158.9063 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -80.27 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 34.2073 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -21.0937 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 99.73 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -145.7927 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.6922 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -3.3078 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -3.3078 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 176.6922 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.4998 -DE/DX = 0.0 ! ! D18 D(2,7,8,17) -0.4827 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.5002 -DE/DX = 0.0 ! ! D20 D(12,7,8,17) 179.5173 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -179.4998 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.4827 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 0.5002 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.5173 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.9893 -DE/DX = 0.0 ! ! D26 D(7,8,9,16) 179.3015 -DE/DX = 0.0 ! ! D27 D(17,8,9,10) 179.9798 -DE/DX = 0.0 ! ! D28 D(17,8,9,16) 0.2705 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.4973 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.5027 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -179.7931 -DE/DX = 0.0 ! ! D32 D(16,9,10,15) 0.2069 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.4973 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.7931 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.5027 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.2069 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) -0.9893 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 179.9798 -DE/DX = 0.0 ! ! D39 D(14,11,12,7) 179.3015 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) 0.2705 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003087 -0.026950 -0.000971 2 6 0 0.004220 0.000000 1.482592 3 6 0 1.361032 0.026950 2.082653 4 1 0 1.410613 0.399066 3.100629 5 1 0 1.748146 -1.002769 2.073319 6 1 0 2.041867 0.600019 1.449386 7 6 0 -1.176679 0.000000 2.255709 8 6 0 -1.124041 -0.044107 3.681292 9 6 0 -2.278478 -0.054202 4.429619 10 6 0 -3.521183 0.000000 3.790622 11 6 0 -3.609814 0.054202 2.396070 12 6 0 -2.462220 0.044107 1.637290 13 1 0 -2.548189 0.086164 0.561572 14 1 0 -4.578626 0.099163 1.916138 15 1 0 -4.427888 0.000000 4.384230 16 1 0 -2.226089 -0.099163 5.509521 17 1 0 -0.172494 -0.086164 4.190329 18 1 0 -0.916265 -0.399066 -0.453562 19 1 0 0.160297 1.002769 -0.352041 20 1 0 0.849629 -0.600019 -0.371699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483825 0.000000 3 C 2.491027 1.483825 0.000000 4 H 3.435107 2.180651 1.084990 0.000000 5 H 2.884739 2.096612 1.100121 1.770433 0.000000 6 H 2.584273 2.124413 1.092232 1.779175 1.744847 7 C 2.543747 1.411464 2.543747 2.750858 3.097323 8 C 3.849142 2.471680 2.955720 2.637810 3.428421 9 C 4.980791 3.728085 4.331382 3.947285 4.760844 10 C 5.172417 4.213724 5.172417 4.995793 5.632095 11 C 4.331382 3.728085 4.980791 5.081340 5.470748 12 C 2.955720 2.471680 3.849142 4.155260 4.360418 13 H 2.608983 2.714865 4.195140 4.713473 4.682911 14 H 4.962536 4.604375 5.942430 6.112605 6.423940 15 H 6.229733 5.297460 6.229733 5.991242 6.670026 16 H 5.942430 4.604375 4.962536 4.390512 5.330903 17 H 4.195140 2.714865 2.608983 1.982201 3.001791 18 H 1.084990 2.180651 3.435107 4.322459 3.721381 19 H 1.100121 2.096612 2.884739 3.721381 3.525027 20 H 1.092232 2.124413 2.584273 3.656492 2.635840 6 7 8 9 10 6 H 0.000000 7 C 3.371827 0.000000 8 C 3.926739 1.427236 0.000000 9 C 5.289157 2.437783 1.375798 0.000000 10 C 6.065388 2.802259 2.400039 1.398417 0.000000 11 C 5.756355 2.437783 2.800094 2.433009 1.398417 12 C 4.542152 1.427236 2.444677 2.800094 2.400039 13 H 4.703284 2.181414 3.431883 3.879979 3.373560 14 H 6.655797 3.420290 3.882068 3.410541 2.154463 15 H 7.129591 3.885996 3.378087 2.150573 1.083737 16 H 5.932032 3.420290 2.135407 1.082106 2.154463 17 H 3.589848 2.181414 1.079967 2.119776 3.373560 18 H 3.656492 2.750858 4.155260 5.081340 4.995793 19 H 2.635840 3.097323 4.360418 5.470748 5.632095 20 H 2.485533 3.371827 4.542152 5.756355 6.065388 11 12 13 14 15 11 C 0.000000 12 C 1.375798 0.000000 13 H 2.119776 1.079967 0.000000 14 H 1.082106 2.135407 2.440838 0.000000 15 H 2.150573 3.378087 4.260681 2.474678 0.000000 16 H 3.410541 3.882068 4.961884 4.299554 2.474678 17 H 3.879979 3.431883 4.340680 4.961884 4.260681 18 H 3.947285 2.637810 1.982201 4.390512 5.991242 19 H 4.760844 3.428421 3.001791 5.330903 6.670026 20 H 5.289157 3.926739 3.589848 5.932032 7.129591 16 17 18 19 20 16 H 0.000000 17 H 2.440838 0.000000 18 H 6.112605 4.713473 0.000000 19 H 6.423940 4.682911 1.770433 0.000000 20 H 6.655797 4.703284 1.779175 1.744847 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071865 1.243438 -2.384124 2 6 0 -0.000000 0.000000 -1.577629 3 6 0 0.071865 -1.243438 -2.384124 4 1 0 0.475451 -2.108283 -1.868019 5 1 0 -0.949814 -1.484691 -2.713115 6 1 0 0.638899 -1.065963 -3.300610 7 6 0 -0.000000 0.000000 -0.166165 8 6 0 0.000000 -1.222339 0.570647 9 6 0 -0.010314 -1.216461 1.946394 10 6 0 0.000000 -0.000000 2.636095 11 6 0 0.010314 1.216461 1.946394 12 6 0 0.000000 1.222339 0.570647 13 1 0 0.007856 2.170326 0.053358 14 1 0 0.021609 2.149668 2.494069 15 1 0 0.000000 -0.000000 3.719831 16 1 0 -0.021609 -2.149668 2.494069 17 1 0 -0.007856 -2.170326 0.053358 18 1 0 -0.475451 2.108283 -1.868019 19 1 0 0.949814 1.484691 -2.713115 20 1 0 -0.638899 1.065963 -3.300610 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4566092 1.1980104 0.8997635 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.43538 -10.37552 -10.36803 -10.36800 -10.36773 Alpha occ. eigenvalues -- -10.34863 -10.34861 -10.34619 -10.34617 -1.05659 Alpha occ. eigenvalues -- -1.00620 -0.93603 -0.92407 -0.88426 -0.82041 Alpha occ. eigenvalues -- -0.78407 -0.73708 -0.69653 -0.65108 -0.64393 Alpha occ. eigenvalues -- -0.62690 -0.62229 -0.60816 -0.58340 -0.56920 Alpha occ. eigenvalues -- -0.56164 -0.55349 -0.55142 -0.53501 -0.51505 Alpha occ. eigenvalues -- -0.45628 -0.43873 Alpha virt. eigenvalues -- -0.29768 -0.18609 -0.16101 -0.13441 -0.10817 Alpha virt. eigenvalues -- -0.10560 -0.09353 -0.08750 -0.08626 -0.08021 Alpha virt. eigenvalues -- -0.05887 -0.05865 -0.05475 -0.05201 -0.05114 Alpha virt. eigenvalues -- -0.04211 -0.03920 -0.02117 -0.01648 -0.01583 Alpha virt. eigenvalues -- -0.00916 0.00471 0.01191 0.01203 0.01445 Alpha virt. eigenvalues -- 0.02048 0.02520 0.03005 0.03319 0.04915 Alpha virt. eigenvalues -- 0.05030 0.05605 0.05667 0.05964 0.07084 Alpha virt. eigenvalues -- 0.07699 0.08304 0.08798 0.09224 0.09456 Alpha virt. eigenvalues -- 0.10628 0.10742 0.11254 0.11534 0.12362 Alpha virt. eigenvalues -- 0.13321 0.13600 0.13605 0.15463 0.15724 Alpha virt. eigenvalues -- 0.16673 0.17042 0.17248 0.18238 0.18829 Alpha virt. eigenvalues -- 0.21226 0.21366 0.27398 0.27863 0.28152 Alpha virt. eigenvalues -- 0.30726 0.31409 0.33733 0.34009 0.34658 Alpha virt. eigenvalues -- 0.36435 0.36474 0.37115 0.37899 0.37959 Alpha virt. eigenvalues -- 0.38209 0.38523 0.39261 0.40465 0.41474 Alpha virt. eigenvalues -- 0.42524 0.43027 0.43934 0.44361 0.44591 Alpha virt. eigenvalues -- 0.46302 0.47152 0.47395 0.49463 0.49865 Alpha virt. eigenvalues -- 0.51455 0.51872 0.53002 0.53330 0.54430 Alpha virt. eigenvalues -- 0.55805 0.56056 0.56772 0.58152 0.58875 Alpha virt. eigenvalues -- 0.60004 0.61779 0.63252 0.64517 0.64981 Alpha virt. eigenvalues -- 0.65899 0.66060 0.67240 0.67550 0.69468 Alpha virt. eigenvalues -- 0.70522 0.71280 0.73431 0.75147 0.75767 Alpha virt. eigenvalues -- 0.77888 0.83163 0.84258 0.86940 0.87849 Alpha virt. eigenvalues -- 0.87915 0.90298 0.90676 0.96089 0.96324 Alpha virt. eigenvalues -- 0.97129 0.98781 1.02629 1.04560 1.05112 Alpha virt. eigenvalues -- 1.07330 1.08149 1.11053 1.11911 1.14609 Alpha virt. eigenvalues -- 1.16719 1.16911 1.17186 1.17654 1.18076 Alpha virt. eigenvalues -- 1.20933 1.21126 1.23123 1.28883 1.32234 Alpha virt. eigenvalues -- 1.33419 1.34920 1.34979 1.37191 1.37771 Alpha virt. eigenvalues -- 1.43775 1.44242 1.46302 1.47360 1.52015 Alpha virt. eigenvalues -- 1.55635 1.57502 1.58298 1.61483 1.67031 Alpha virt. eigenvalues -- 1.67396 1.70793 1.74544 1.76181 1.76645 Alpha virt. eigenvalues -- 1.79833 1.83412 1.83649 1.97068 1.98412 Alpha virt. eigenvalues -- 2.03935 2.04926 2.07173 2.08597 2.11159 Alpha virt. eigenvalues -- 2.16511 2.16717 2.18055 2.18732 2.19724 Alpha virt. eigenvalues -- 2.21809 2.25136 2.31286 2.37471 2.41006 Alpha virt. eigenvalues -- 2.46326 2.47377 2.49506 2.49758 2.51477 Alpha virt. eigenvalues -- 2.53167 2.54599 2.58440 2.59207 2.60610 Alpha virt. eigenvalues -- 2.62719 2.63184 2.65675 2.67206 2.67288 Alpha virt. eigenvalues -- 2.69377 2.69553 2.73734 2.78512 2.81334 Alpha virt. eigenvalues -- 2.85062 2.86124 2.90188 2.91248 2.93981 Alpha virt. eigenvalues -- 2.96008 2.97505 2.99948 3.01055 3.04330 Alpha virt. eigenvalues -- 3.08920 3.10656 3.11501 3.11501 3.12413 Alpha virt. eigenvalues -- 3.13558 3.15924 3.16701 3.21063 3.21343 Alpha virt. eigenvalues -- 3.22725 3.26862 3.27596 3.28730 3.31044 Alpha virt. eigenvalues -- 3.31256 3.34323 3.34710 3.37142 3.39267 Alpha virt. eigenvalues -- 3.40363 3.42750 3.42816 3.43659 3.44161 Alpha virt. eigenvalues -- 3.47560 3.49034 3.52531 3.53424 3.56679 Alpha virt. eigenvalues -- 3.57101 3.58927 3.60416 3.61545 3.63921 Alpha virt. eigenvalues -- 3.69732 3.71834 3.74916 3.75152 3.76596 Alpha virt. eigenvalues -- 3.79926 3.81075 3.87256 3.97450 3.98203 Alpha virt. eigenvalues -- 4.03695 4.06723 4.10984 4.15176 4.15415 Alpha virt. eigenvalues -- 4.37745 4.42790 4.46179 4.55403 4.61486 Alpha virt. eigenvalues -- 4.88245 5.09964 23.47619 23.70304 23.78616 Alpha virt. eigenvalues -- 23.83507 23.84500 23.85995 23.91710 24.03669 Alpha virt. eigenvalues -- 24.03785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838516 -0.096911 -0.235651 -0.007952 0.007810 -0.010921 2 C -0.096911 6.963932 -0.096911 -0.029217 0.077306 -0.044912 3 C -0.235651 -0.096911 5.838516 0.414430 0.332478 0.356313 4 H -0.007952 -0.029217 0.414430 0.509081 -0.015060 -0.022880 5 H 0.007810 0.077306 0.332478 -0.015060 0.466607 -0.018010 6 H -0.010921 -0.044912 0.356313 -0.022880 -0.018010 0.490177 7 C 0.142644 -1.617379 0.142644 -0.049339 -0.050114 0.054811 8 C -0.226235 0.124739 0.195865 0.023774 -0.024341 0.010551 9 C -0.052637 0.043989 -0.058182 0.029929 -0.008362 0.005070 10 C 0.010626 -0.092712 0.010626 -0.000856 -0.000841 0.000432 11 C -0.058182 0.043989 -0.052637 0.000997 0.002426 -0.000974 12 C 0.195865 0.124739 -0.226235 -0.012915 0.015019 -0.003031 13 H -0.004916 0.009327 -0.001067 0.000024 0.000002 -0.000033 14 H 0.000681 -0.001109 0.000345 0.000000 -0.000001 -0.000000 15 H 0.000024 0.003714 0.000024 -0.000000 0.000000 -0.000000 16 H 0.000345 -0.001109 0.000681 0.000040 0.000000 -0.000002 17 H -0.001067 0.009327 -0.004916 0.003120 -0.000247 0.000273 18 H 0.414430 -0.029217 -0.007952 -0.000287 -0.000420 0.000699 19 H 0.332478 0.077306 0.007810 -0.000420 0.000404 0.000499 20 H 0.356313 -0.044912 -0.010921 0.000699 0.000499 -0.001846 7 8 9 10 11 12 1 C 0.142644 -0.226235 -0.052637 0.010626 -0.058182 0.195865 2 C -1.617379 0.124739 0.043989 -0.092712 0.043989 0.124739 3 C 0.142644 0.195865 -0.058182 0.010626 -0.052637 -0.226235 4 H -0.049339 0.023774 0.029929 -0.000856 0.000997 -0.012915 5 H -0.050114 -0.024341 -0.008362 -0.000841 0.002426 0.015019 6 H 0.054811 0.010551 0.005070 0.000432 -0.000974 -0.003031 7 C 6.873493 0.142594 -0.076722 -0.219688 -0.076722 0.142594 8 C 0.142594 5.738974 -0.073740 0.141639 -0.382101 0.179568 9 C -0.076722 -0.073740 5.854723 0.323347 0.260264 -0.382101 10 C -0.219688 0.141639 0.323347 4.991680 0.323347 0.141639 11 C -0.076722 -0.382101 0.260264 0.323347 5.854723 -0.073740 12 C 0.142594 0.179568 -0.382101 0.141639 -0.073740 5.738974 13 H -0.066773 0.012933 -0.003849 0.015930 -0.041897 0.418921 14 H 0.020519 -0.003989 0.016800 -0.056881 0.411528 -0.035963 15 H -0.002375 0.024989 -0.069384 0.434202 -0.069384 0.024989 16 H 0.020519 -0.035963 0.411528 -0.056881 0.016800 -0.003989 17 H -0.066773 0.418921 -0.041897 0.015930 -0.003849 0.012933 18 H -0.049339 -0.012915 0.000997 -0.000856 0.029929 0.023774 19 H -0.050114 0.015019 0.002426 -0.000841 -0.008362 -0.024341 20 H 0.054811 -0.003031 -0.000974 0.000432 0.005070 0.010551 13 14 15 16 17 18 1 C -0.004916 0.000681 0.000024 0.000345 -0.001067 0.414430 2 C 0.009327 -0.001109 0.003714 -0.001109 0.009327 -0.029217 3 C -0.001067 0.000345 0.000024 0.000681 -0.004916 -0.007952 4 H 0.000024 0.000000 -0.000000 0.000040 0.003120 -0.000287 5 H 0.000002 -0.000001 0.000000 0.000000 -0.000247 -0.000420 6 H -0.000033 -0.000000 -0.000000 -0.000002 0.000273 0.000699 7 C -0.066773 0.020519 -0.002375 0.020519 -0.066773 -0.049339 8 C 0.012933 -0.003989 0.024989 -0.035963 0.418921 -0.012915 9 C -0.003849 0.016800 -0.069384 0.411528 -0.041897 0.000997 10 C 0.015930 -0.056881 0.434202 -0.056881 0.015930 -0.000856 11 C -0.041897 0.411528 -0.069384 0.016800 -0.003849 0.029929 12 C 0.418921 -0.035963 0.024989 -0.003989 0.012933 0.023774 13 H 0.539203 -0.005245 -0.000298 0.000073 -0.000313 0.003120 14 H -0.005245 0.521595 -0.004277 -0.000253 0.000073 0.000040 15 H -0.000298 -0.004277 0.514203 -0.004277 -0.000298 -0.000000 16 H 0.000073 -0.000253 -0.004277 0.521595 -0.005245 0.000000 17 H -0.000313 0.000073 -0.000298 -0.005245 0.539203 0.000024 18 H 0.003120 0.000040 -0.000000 0.000000 0.000024 0.509081 19 H -0.000247 0.000000 0.000000 -0.000001 0.000002 -0.015060 20 H 0.000273 -0.000002 -0.000000 -0.000000 -0.000033 -0.022880 19 20 1 C 0.332478 0.356313 2 C 0.077306 -0.044912 3 C 0.007810 -0.010921 4 H -0.000420 0.000699 5 H 0.000404 0.000499 6 H 0.000499 -0.001846 7 C -0.050114 0.054811 8 C 0.015019 -0.003031 9 C 0.002426 -0.000974 10 C -0.000841 0.000432 11 C -0.008362 0.005070 12 C -0.024341 0.010551 13 H -0.000247 0.000273 14 H 0.000000 -0.000002 15 H 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000002 -0.000033 18 H -0.015060 -0.022880 19 H 0.466607 -0.018010 20 H -0.018010 0.490177 Mulliken charges: 1 1 C -0.605257 2 C 0.576021 3 C -0.605257 4 H 0.156833 5 H 0.214844 6 H 0.183784 7 C 0.730707 8 C -0.267253 9 C -0.181224 10 C 0.019726 11 C -0.181224 12 C -0.267253 13 H 0.124832 14 H 0.136139 15 H 0.148150 16 H 0.136139 17 H 0.124832 18 H 0.156833 19 H 0.214844 20 H 0.183784 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049795 2 C 0.576021 3 C -0.049795 7 C 0.730707 8 C -0.142421 9 C -0.045085 10 C 0.167876 11 C -0.045085 12 C -0.142421 Electronic spatial extent (au): = 1284.1355 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6102 Tot= 1.6102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9853 YY= -38.7406 ZZ= -21.7830 XY= 0.1907 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8157 YY= -0.5710 ZZ= 16.3866 XY= 0.1907 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.4042 XYY= -0.0000 XXY= -0.0000 XXZ= -9.0481 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3358 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.1708 YYYY= -397.4700 ZZZZ= -908.2581 XXXY= 5.7044 XXXZ= 0.0000 YYYX= 1.0469 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.9648 XXZZ= -207.8257 YYZZ= -221.9250 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.2743 N-N= 4.109983693478D+02 E-N=-1.619823784691D+03 KE= 3.478217450767D+02 Symmetry A KE= 2.237002485079D+02 Symmetry B KE= 1.241214965687D+02 B after Tr= -0.006167 -0.023647 0.004180 Rot= 0.999987 0.004212 -0.000000 -0.002758 Ang= 0.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 H,12,B12,11,A11,10,D10,0 H,11,B13,10,A12,9,D11,0 H,10,B14,11,A13,12,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.48382544 B2=1.48382544 B3=1.08498988 B4=1.10012069 B5=1.09223234 B6=1.41146419 B7=1.42723616 B8=1.37579831 B9=1.3984169 B10=1.3984169 B11=1.37579831 B12=1.0799675 B13=1.08210572 B14=1.0837366 B15=1.08210572 B16=1.0799675 B17=1.08498988 B18=1.10012069 B19=1.09223234 A1=114.15223505 A2=115.30512301 A3=107.53759004 A4=110.1846673 A5=122.92388248 A6=121.08108297 A7=120.83531597 A8=119.79142647 A9=120.89759653 A10=119.79142647 A11=118.8595301 A12=120.04273952 A13=119.55120174 A14=120.04273952 A15=118.8595301 A16=115.30512301 A17=107.53759004 A18=110.1846673 D1=158.90631518 D2=-80.26995886 D3=34.20728368 D4=180. D5=176.69224838 D6=-179.49975739 D7=-0.98929215 D8=0.4973157 D9=0.4973157 D10=179.97975411 D11=-179.79310774 D12=-179.5026843 D13=-179.79310774 D14=179.97975411 D15=158.90631518 D16=-80.26995886 D17=34.20728368 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H11(1+)\KDEGLOPPER\26 -Mar-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H11(+1) 2-phenyl propy l cation\\1,1\C,-0.0030870349,-0.0269502582,-0.0009708259\C,0.00421979 85,0.0000000087,1.4825918589\C,1.3610316079,0.0269502524,2.0826529765\ H,1.4106129362,0.3990661402,3.1006286673\H,1.7481460623,-1.002768547,2 .0733193499\H,2.0418673004,0.6000188656,1.449386361\C,-1.1766785525,0. 0000000291,2.2557090853\C,-1.1240408941,-0.0441065379,3.6812921032\C,- 2.2784780748,-0.0542015384,4.4296194981\C,-3.5211826209,0.0000000695,3 .7906222986\C,-3.6098138791,0.0542016576,2.3960698571\C,-2.46221961,0. 0441066174,1.6372902534\H,-2.5481891948,0.0861642583,0.5615718068\H,-4 .5786256287,0.0991628148,1.9161375004\H,-4.427888415,0.0000000852,4.38 42295875\H,-2.2260891296,-0.0991626798,5.5095207311\H,-0.1724936835,-0 .0861641938,4.1903292832\H,-0.9162649197,-0.3990661311,-0.4535622279\H ,0.1602974553,1.0027685316,-0.3520409689\H,0.849629062,-0.6000188979,- 0.3716985888\\Version=ES64L-G16RevC.01\State=1-A\HF=-349.4149842\RMSD= 6.527e-09\RMSF=1.210e-05\Dipole=0.5300094,0.,-0.3469896\Quadrupole=8.3 930451,-11.7335956,3.3405505,-0.3013121,-5.789067,-0.4602386\PG=C02 [C 2(C1C1C1H1),X(C6H10)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 35 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 15.5 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 17:13:46 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/372615/Gau-1130354.chk" -------------------------------- C9H11(+1) 2-phenyl propyl cation -------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0030870349,-0.0269502582,-0.0009708259 C,0,0.0042197985,0.0000000087,1.4825918589 C,0,1.3610316079,0.0269502524,2.0826529765 H,0,1.4106129362,0.3990661402,3.1006286673 H,0,1.7481460623,-1.002768547,2.0733193499 H,0,2.0418673004,0.6000188656,1.449386361 C,0,-1.1766785525,0.0000000291,2.2557090853 C,0,-1.1240408941,-0.0441065379,3.6812921032 C,0,-2.2784780748,-0.0542015384,4.4296194981 C,0,-3.5211826209,0.0000000695,3.7906222986 C,0,-3.6098138791,0.0542016576,2.3960698571 C,0,-2.46221961,0.0441066174,1.6372902534 H,0,-2.5481891948,0.0861642583,0.5615718068 H,0,-4.5786256287,0.0991628148,1.9161375004 H,0,-4.427888415,0.0000000852,4.3842295875 H,0,-2.2260891296,-0.0991626798,5.5095207311 H,0,-0.1724936835,-0.0861641938,4.1903292832 H,0,-0.9162649197,-0.3990661311,-0.4535622279 H,0,0.1602974553,1.0027685316,-0.3520409689 H,0,0.849629062,-0.6000188979,-0.3716985888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4838 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4838 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.085 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1001 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4272 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4272 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3758 calculate D2E/DX2 analytically ! ! R13 R(8,17) 1.08 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3984 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3984 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3758 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0821 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 115.3051 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 107.5376 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.1847 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.234 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.6059 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 105.4761 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.1522 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.9239 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.9239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3051 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 107.5376 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.1847 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.234 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.6059 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 105.4761 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 121.0811 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 121.0811 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 117.8378 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.8353 calculate D2E/DX2 analytically ! ! A20 A(7,8,17) 120.298 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 118.8595 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.7914 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.1652 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 120.0427 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.8976 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 119.5512 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 119.5512 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.7914 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 120.0427 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 120.1652 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 120.8353 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 120.298 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.8595 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 158.9063 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -21.0937 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -80.27 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 99.73 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 34.2073 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) -145.7927 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 158.9063 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -80.27 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 34.2073 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -21.0937 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 99.73 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -145.7927 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 176.6922 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -3.3078 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -3.3078 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 176.6922 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) -179.4998 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,17) -0.4827 calculate D2E/DX2 analytically ! ! D19 D(12,7,8,9) 0.5002 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,17) 179.5173 calculate D2E/DX2 analytically ! ! D21 D(2,7,12,11) -179.4998 calculate D2E/DX2 analytically ! ! D22 D(2,7,12,13) -0.4827 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,11) 0.5002 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,13) 179.5173 calculate D2E/DX2 analytically ! ! D25 D(7,8,9,10) -0.9893 calculate D2E/DX2 analytically ! ! D26 D(7,8,9,16) 179.3015 calculate D2E/DX2 analytically ! ! D27 D(17,8,9,10) 179.9798 calculate D2E/DX2 analytically ! ! D28 D(17,8,9,16) 0.2705 calculate D2E/DX2 analytically ! ! D29 D(8,9,10,11) 0.4973 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,15) -179.5027 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -179.7931 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,15) 0.2069 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 0.4973 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,14) -179.7931 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,12) -179.5027 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,14) 0.2069 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,7) -0.9893 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,13) 179.9798 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,7) 179.3015 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,13) 0.2705 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 -0.003087 -0.026950 -0.000971 2 6 0 0.004220 0.000000 1.482592 3 6 0 1.361032 0.026950 2.082653 4 1 0 1.410613 0.399066 3.100629 5 1 0 1.748146 -1.002769 2.073319 6 1 0 2.041867 0.600019 1.449386 7 6 0 -1.176679 0.000000 2.255709 8 6 0 -1.124041 -0.044107 3.681292 9 6 0 -2.278478 -0.054202 4.429619 10 6 0 -3.521183 0.000000 3.790622 11 6 0 -3.609814 0.054202 2.396070 12 6 0 -2.462220 0.044107 1.637290 13 1 0 -2.548189 0.086164 0.561572 14 1 0 -4.578626 0.099163 1.916138 15 1 0 -4.427888 0.000000 4.384230 16 1 0 -2.226089 -0.099163 5.509521 17 1 0 -0.172494 -0.086164 4.190329 18 1 0 -0.916265 -0.399066 -0.453562 19 1 0 0.160297 1.002769 -0.352041 20 1 0 0.849629 -0.600019 -0.371699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483825 0.000000 3 C 2.491027 1.483825 0.000000 4 H 3.435107 2.180651 1.084990 0.000000 5 H 2.884739 2.096612 1.100121 1.770433 0.000000 6 H 2.584273 2.124413 1.092232 1.779175 1.744847 7 C 2.543747 1.411464 2.543747 2.750858 3.097323 8 C 3.849142 2.471680 2.955720 2.637810 3.428421 9 C 4.980791 3.728085 4.331382 3.947285 4.760844 10 C 5.172417 4.213724 5.172417 4.995793 5.632095 11 C 4.331382 3.728085 4.980791 5.081340 5.470748 12 C 2.955720 2.471680 3.849142 4.155260 4.360418 13 H 2.608983 2.714865 4.195140 4.713473 4.682911 14 H 4.962536 4.604375 5.942430 6.112605 6.423940 15 H 6.229733 5.297460 6.229733 5.991242 6.670026 16 H 5.942430 4.604375 4.962536 4.390512 5.330903 17 H 4.195140 2.714865 2.608983 1.982201 3.001791 18 H 1.084990 2.180651 3.435107 4.322459 3.721381 19 H 1.100121 2.096612 2.884739 3.721381 3.525027 20 H 1.092232 2.124413 2.584273 3.656492 2.635840 6 7 8 9 10 6 H 0.000000 7 C 3.371827 0.000000 8 C 3.926739 1.427236 0.000000 9 C 5.289157 2.437783 1.375798 0.000000 10 C 6.065388 2.802259 2.400039 1.398417 0.000000 11 C 5.756355 2.437783 2.800094 2.433009 1.398417 12 C 4.542152 1.427236 2.444677 2.800094 2.400039 13 H 4.703284 2.181414 3.431883 3.879979 3.373560 14 H 6.655797 3.420290 3.882068 3.410541 2.154463 15 H 7.129591 3.885996 3.378087 2.150573 1.083737 16 H 5.932032 3.420290 2.135407 1.082106 2.154463 17 H 3.589848 2.181414 1.079967 2.119776 3.373560 18 H 3.656492 2.750858 4.155260 5.081340 4.995793 19 H 2.635840 3.097323 4.360418 5.470748 5.632095 20 H 2.485533 3.371827 4.542152 5.756355 6.065388 11 12 13 14 15 11 C 0.000000 12 C 1.375798 0.000000 13 H 2.119776 1.079967 0.000000 14 H 1.082106 2.135407 2.440838 0.000000 15 H 2.150573 3.378087 4.260681 2.474678 0.000000 16 H 3.410541 3.882068 4.961884 4.299554 2.474678 17 H 3.879979 3.431883 4.340680 4.961884 4.260681 18 H 3.947285 2.637810 1.982201 4.390512 5.991242 19 H 4.760844 3.428421 3.001791 5.330903 6.670026 20 H 5.289157 3.926739 3.589848 5.932032 7.129591 16 17 18 19 20 16 H 0.000000 17 H 2.440838 0.000000 18 H 6.112605 4.713473 0.000000 19 H 6.423940 4.682911 1.770433 0.000000 20 H 6.655797 4.703284 1.779175 1.744847 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071865 1.243438 -2.384124 2 6 0 -0.000000 0.000000 -1.577629 3 6 0 0.071865 -1.243438 -2.384124 4 1 0 0.475451 -2.108283 -1.868019 5 1 0 -0.949814 -1.484691 -2.713115 6 1 0 0.638899 -1.065963 -3.300610 7 6 0 -0.000000 0.000000 -0.166165 8 6 0 0.000000 -1.222339 0.570647 9 6 0 -0.010314 -1.216461 1.946394 10 6 0 0.000000 -0.000000 2.636095 11 6 0 0.010314 1.216461 1.946394 12 6 0 0.000000 1.222339 0.570647 13 1 0 0.007856 2.170326 0.053358 14 1 0 0.021609 2.149668 2.494069 15 1 0 0.000000 -0.000000 3.719831 16 1 0 -0.021609 -2.149668 2.494069 17 1 0 -0.007856 -2.170326 0.053358 18 1 0 -0.475451 2.108283 -1.868019 19 1 0 0.949814 1.484691 -2.713115 20 1 0 -0.638899 1.065963 -3.300610 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4566092 1.1980104 0.8997635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.9983693478 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.83D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.47D-07 NBFU= 160 148 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372615/Gau-1130354.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 (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) 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) = -349.414984201 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 308 NOA= 32 NOB= 32 NVA= 276 NVB= 276 **** Warning!!: The largest alpha MO coefficient is 0.25974737D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=1720618450. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.26D-14 2.56D-09 XBig12= 2.98D+02 1.51D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.26D-14 2.56D-09 XBig12= 7.57D+01 2.11D+00. 39 vectors produced by pass 2 Test12= 2.26D-14 2.56D-09 XBig12= 1.23D+00 1.99D-01. 39 vectors produced by pass 3 Test12= 2.26D-14 2.56D-09 XBig12= 6.62D-03 1.09D-02. 39 vectors produced by pass 4 Test12= 2.26D-14 2.56D-09 XBig12= 2.21D-05 6.93D-04. 38 vectors produced by pass 5 Test12= 2.26D-14 2.56D-09 XBig12= 4.00D-08 2.46D-05. 18 vectors produced by pass 6 Test12= 2.26D-14 2.56D-09 XBig12= 6.06D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 2.26D-14 2.56D-09 XBig12= 1.12D-13 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 254 with 39 vectors. Isotropic polarizability for W= 0.000000 107.09 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 (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.43538 -10.37552 -10.36803 -10.36800 -10.36773 Alpha occ. eigenvalues -- -10.34863 -10.34861 -10.34619 -10.34617 -1.05659 Alpha occ. eigenvalues -- -1.00620 -0.93603 -0.92407 -0.88425 -0.82041 Alpha occ. eigenvalues -- -0.78407 -0.73708 -0.69653 -0.65108 -0.64393 Alpha occ. eigenvalues -- -0.62690 -0.62229 -0.60816 -0.58340 -0.56920 Alpha occ. eigenvalues -- -0.56164 -0.55349 -0.55142 -0.53501 -0.51505 Alpha occ. eigenvalues -- -0.45628 -0.43873 Alpha virt. eigenvalues -- -0.29768 -0.18609 -0.16101 -0.13441 -0.10817 Alpha virt. eigenvalues -- -0.10560 -0.09353 -0.08750 -0.08626 -0.08021 Alpha virt. eigenvalues -- -0.05887 -0.05865 -0.05475 -0.05201 -0.05114 Alpha virt. eigenvalues -- -0.04211 -0.03920 -0.02117 -0.01648 -0.01583 Alpha virt. eigenvalues -- -0.00916 0.00471 0.01191 0.01203 0.01445 Alpha virt. eigenvalues -- 0.02048 0.02520 0.03005 0.03319 0.04915 Alpha virt. eigenvalues -- 0.05030 0.05605 0.05667 0.05964 0.07084 Alpha virt. eigenvalues -- 0.07699 0.08304 0.08798 0.09224 0.09456 Alpha virt. eigenvalues -- 0.10628 0.10742 0.11254 0.11534 0.12362 Alpha virt. eigenvalues -- 0.13321 0.13600 0.13605 0.15463 0.15724 Alpha virt. eigenvalues -- 0.16673 0.17042 0.17248 0.18238 0.18829 Alpha virt. eigenvalues -- 0.21226 0.21366 0.27398 0.27863 0.28152 Alpha virt. eigenvalues -- 0.30726 0.31409 0.33733 0.34009 0.34658 Alpha virt. eigenvalues -- 0.36435 0.36474 0.37115 0.37899 0.37959 Alpha virt. eigenvalues -- 0.38209 0.38523 0.39261 0.40465 0.41474 Alpha virt. eigenvalues -- 0.42524 0.43027 0.43934 0.44361 0.44591 Alpha virt. eigenvalues -- 0.46302 0.47152 0.47395 0.49463 0.49865 Alpha virt. eigenvalues -- 0.51455 0.51872 0.53002 0.53330 0.54430 Alpha virt. eigenvalues -- 0.55805 0.56056 0.56772 0.58152 0.58875 Alpha virt. eigenvalues -- 0.60004 0.61779 0.63252 0.64517 0.64981 Alpha virt. eigenvalues -- 0.65899 0.66060 0.67240 0.67550 0.69468 Alpha virt. eigenvalues -- 0.70522 0.71280 0.73431 0.75147 0.75767 Alpha virt. eigenvalues -- 0.77888 0.83163 0.84258 0.86940 0.87849 Alpha virt. eigenvalues -- 0.87915 0.90298 0.90676 0.96089 0.96324 Alpha virt. eigenvalues -- 0.97129 0.98781 1.02629 1.04560 1.05112 Alpha virt. eigenvalues -- 1.07330 1.08149 1.11053 1.11911 1.14609 Alpha virt. eigenvalues -- 1.16719 1.16911 1.17186 1.17654 1.18076 Alpha virt. eigenvalues -- 1.20933 1.21126 1.23123 1.28883 1.32234 Alpha virt. eigenvalues -- 1.33419 1.34920 1.34979 1.37191 1.37771 Alpha virt. eigenvalues -- 1.43775 1.44242 1.46302 1.47360 1.52015 Alpha virt. eigenvalues -- 1.55635 1.57502 1.58298 1.61483 1.67031 Alpha virt. eigenvalues -- 1.67396 1.70793 1.74544 1.76181 1.76645 Alpha virt. eigenvalues -- 1.79833 1.83412 1.83649 1.97068 1.98412 Alpha virt. eigenvalues -- 2.03935 2.04926 2.07173 2.08597 2.11159 Alpha virt. eigenvalues -- 2.16511 2.16717 2.18055 2.18732 2.19724 Alpha virt. eigenvalues -- 2.21809 2.25136 2.31286 2.37471 2.41006 Alpha virt. eigenvalues -- 2.46326 2.47377 2.49506 2.49758 2.51477 Alpha virt. eigenvalues -- 2.53167 2.54599 2.58440 2.59207 2.60610 Alpha virt. eigenvalues -- 2.62719 2.63184 2.65674 2.67206 2.67288 Alpha virt. eigenvalues -- 2.69377 2.69553 2.73734 2.78512 2.81334 Alpha virt. eigenvalues -- 2.85062 2.86124 2.90188 2.91248 2.93981 Alpha virt. eigenvalues -- 2.96008 2.97505 2.99948 3.01055 3.04330 Alpha virt. eigenvalues -- 3.08920 3.10656 3.11501 3.11501 3.12413 Alpha virt. eigenvalues -- 3.13558 3.15924 3.16701 3.21063 3.21343 Alpha virt. eigenvalues -- 3.22725 3.26862 3.27596 3.28730 3.31044 Alpha virt. eigenvalues -- 3.31256 3.34323 3.34710 3.37142 3.39267 Alpha virt. eigenvalues -- 3.40363 3.42750 3.42816 3.43659 3.44161 Alpha virt. eigenvalues -- 3.47560 3.49034 3.52531 3.53424 3.56679 Alpha virt. eigenvalues -- 3.57101 3.58927 3.60416 3.61545 3.63921 Alpha virt. eigenvalues -- 3.69732 3.71834 3.74916 3.75152 3.76596 Alpha virt. eigenvalues -- 3.79926 3.81075 3.87256 3.97450 3.98203 Alpha virt. eigenvalues -- 4.03695 4.06723 4.10984 4.15176 4.15415 Alpha virt. eigenvalues -- 4.37745 4.42790 4.46179 4.55403 4.61486 Alpha virt. eigenvalues -- 4.88245 5.09964 23.47619 23.70304 23.78616 Alpha virt. eigenvalues -- 23.83507 23.84500 23.85995 23.91710 24.03669 Alpha virt. eigenvalues -- 24.03785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838516 -0.096911 -0.235651 -0.007952 0.007810 -0.010921 2 C -0.096911 6.963932 -0.096911 -0.029218 0.077306 -0.044912 3 C -0.235651 -0.096911 5.838516 0.414430 0.332478 0.356313 4 H -0.007952 -0.029218 0.414430 0.509081 -0.015060 -0.022880 5 H 0.007810 0.077306 0.332478 -0.015060 0.466607 -0.018010 6 H -0.010921 -0.044912 0.356313 -0.022880 -0.018010 0.490177 7 C 0.142644 -1.617379 0.142644 -0.049339 -0.050114 0.054811 8 C -0.226235 0.124739 0.195865 0.023774 -0.024341 0.010551 9 C -0.052637 0.043989 -0.058182 0.029929 -0.008362 0.005070 10 C 0.010626 -0.092712 0.010626 -0.000856 -0.000841 0.000432 11 C -0.058182 0.043989 -0.052637 0.000997 0.002426 -0.000974 12 C 0.195865 0.124739 -0.226235 -0.012915 0.015019 -0.003031 13 H -0.004916 0.009327 -0.001067 0.000024 0.000002 -0.000033 14 H 0.000681 -0.001109 0.000345 0.000000 -0.000001 -0.000000 15 H 0.000024 0.003714 0.000024 -0.000000 0.000000 -0.000000 16 H 0.000345 -0.001109 0.000681 0.000040 0.000000 -0.000002 17 H -0.001067 0.009327 -0.004916 0.003120 -0.000247 0.000273 18 H 0.414430 -0.029218 -0.007952 -0.000287 -0.000420 0.000699 19 H 0.332478 0.077306 0.007810 -0.000420 0.000404 0.000499 20 H 0.356313 -0.044912 -0.010921 0.000699 0.000499 -0.001846 7 8 9 10 11 12 1 C 0.142644 -0.226235 -0.052637 0.010626 -0.058182 0.195865 2 C -1.617379 0.124739 0.043989 -0.092712 0.043989 0.124739 3 C 0.142644 0.195865 -0.058182 0.010626 -0.052637 -0.226235 4 H -0.049339 0.023774 0.029929 -0.000856 0.000997 -0.012915 5 H -0.050114 -0.024341 -0.008362 -0.000841 0.002426 0.015019 6 H 0.054811 0.010551 0.005070 0.000432 -0.000974 -0.003031 7 C 6.873494 0.142595 -0.076722 -0.219688 -0.076722 0.142595 8 C 0.142595 5.738973 -0.073740 0.141639 -0.382101 0.179568 9 C -0.076722 -0.073740 5.854723 0.323347 0.260264 -0.382101 10 C -0.219688 0.141639 0.323347 4.991680 0.323347 0.141639 11 C -0.076722 -0.382101 0.260264 0.323347 5.854723 -0.073740 12 C 0.142595 0.179568 -0.382101 0.141639 -0.073740 5.738973 13 H -0.066773 0.012933 -0.003849 0.015930 -0.041897 0.418921 14 H 0.020519 -0.003989 0.016800 -0.056881 0.411528 -0.035963 15 H -0.002375 0.024989 -0.069384 0.434202 -0.069384 0.024989 16 H 0.020519 -0.035963 0.411528 -0.056881 0.016800 -0.003989 17 H -0.066773 0.418921 -0.041897 0.015930 -0.003849 0.012933 18 H -0.049339 -0.012915 0.000997 -0.000856 0.029929 0.023774 19 H -0.050114 0.015019 0.002426 -0.000841 -0.008362 -0.024341 20 H 0.054811 -0.003031 -0.000974 0.000432 0.005070 0.010551 13 14 15 16 17 18 1 C -0.004916 0.000681 0.000024 0.000345 -0.001067 0.414430 2 C 0.009327 -0.001109 0.003714 -0.001109 0.009327 -0.029218 3 C -0.001067 0.000345 0.000024 0.000681 -0.004916 -0.007952 4 H 0.000024 0.000000 -0.000000 0.000040 0.003120 -0.000287 5 H 0.000002 -0.000001 0.000000 0.000000 -0.000247 -0.000420 6 H -0.000033 -0.000000 -0.000000 -0.000002 0.000273 0.000699 7 C -0.066773 0.020519 -0.002375 0.020519 -0.066773 -0.049339 8 C 0.012933 -0.003989 0.024989 -0.035963 0.418921 -0.012915 9 C -0.003849 0.016800 -0.069384 0.411528 -0.041897 0.000997 10 C 0.015930 -0.056881 0.434202 -0.056881 0.015930 -0.000856 11 C -0.041897 0.411528 -0.069384 0.016800 -0.003849 0.029929 12 C 0.418921 -0.035963 0.024989 -0.003989 0.012933 0.023774 13 H 0.539203 -0.005245 -0.000298 0.000073 -0.000313 0.003120 14 H -0.005245 0.521595 -0.004277 -0.000253 0.000073 0.000040 15 H -0.000298 -0.004277 0.514203 -0.004277 -0.000298 -0.000000 16 H 0.000073 -0.000253 -0.004277 0.521595 -0.005245 0.000000 17 H -0.000313 0.000073 -0.000298 -0.005245 0.539203 0.000024 18 H 0.003120 0.000040 -0.000000 0.000000 0.000024 0.509081 19 H -0.000247 0.000000 0.000000 -0.000001 0.000002 -0.015060 20 H 0.000273 -0.000002 -0.000000 -0.000000 -0.000033 -0.022880 19 20 1 C 0.332478 0.356313 2 C 0.077306 -0.044912 3 C 0.007810 -0.010921 4 H -0.000420 0.000699 5 H 0.000404 0.000499 6 H 0.000499 -0.001846 7 C -0.050114 0.054811 8 C 0.015019 -0.003031 9 C 0.002426 -0.000974 10 C -0.000841 0.000432 11 C -0.008362 0.005070 12 C -0.024341 0.010551 13 H -0.000247 0.000273 14 H 0.000000 -0.000002 15 H 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000002 -0.000033 18 H -0.015060 -0.022880 19 H 0.466607 -0.018010 20 H -0.018010 0.490177 Mulliken charges: 1 1 C -0.605256 2 C 0.576021 3 C -0.605256 4 H 0.156833 5 H 0.214844 6 H 0.183784 7 C 0.730706 8 C -0.267253 9 C -0.181224 10 C 0.019726 11 C -0.181224 12 C -0.267253 13 H 0.124832 14 H 0.136139 15 H 0.148150 16 H 0.136139 17 H 0.124832 18 H 0.156833 19 H 0.214844 20 H 0.183784 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049795 2 C 0.576021 3 C -0.049795 7 C 0.730706 8 C -0.142421 9 C -0.045085 10 C 0.167875 11 C -0.045085 12 C -0.142421 APT charges: 1 1 C -0.221122 2 C 0.981373 3 C -0.221122 4 H 0.044812 5 H 0.085752 6 H 0.086235 7 C -0.615602 8 C 0.212350 9 C -0.232027 10 C 0.267381 11 C -0.232027 12 C 0.212350 13 H 0.077568 14 H 0.083864 15 H 0.091983 16 H 0.083864 17 H 0.077568 18 H 0.044812 19 H 0.085752 20 H 0.086235 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004323 2 C 0.981373 3 C -0.004323 7 C -0.615602 8 C 0.289918 9 C -0.148163 10 C 0.359364 11 C -0.148163 12 C 0.289918 Electronic spatial extent (au): = 1284.1355 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.6102 Tot= 1.6102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9853 YY= -38.7406 ZZ= -21.7830 XY= 0.1907 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8157 YY= -0.5710 ZZ= 16.3866 XY= 0.1907 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4042 XYY= 0.0000 XXY= -0.0000 XXZ= -9.0481 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.3358 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.1708 YYYY= -397.4700 ZZZZ= -908.2582 XXXY= 5.7044 XXXZ= -0.0000 YYYX= 1.0469 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -90.9648 XXZZ= -207.8257 YYZZ= -221.9250 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.2743 N-N= 4.109983693478D+02 E-N=-1.619823781101D+03 KE= 3.478217434467D+02 Symmetry A KE= 2.237002479079D+02 Symmetry B KE= 1.241214955388D+02 Exact polarizability: 58.386 0.353 102.437 -0.000 -0.000 160.444 Approx polarizability: 93.865 1.343 168.159 0.000 -0.000 268.901 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 --- -4.6698 -4.6235 -2.3250 0.0002 0.0007 0.0007 Low frequencies --- 66.5102 67.1337 136.8555 Diagonal vibrational polarizability: 12.5842896 4.1750304 14.8411464 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 B A B Frequencies -- 66.5091 67.1275 136.8552 Red. masses -- 1.0966 2.7443 3.2953 Frc consts -- 0.0029 0.0073 0.0364 IR Inten -- 1.2076 0.0423 1.4578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 0.21 0.01 -0.01 -0.13 0.00 0.03 2 6 0.03 0.02 0.00 0.00 0.00 -0.00 0.03 -0.02 0.00 3 6 -0.00 -0.01 0.02 -0.21 -0.01 -0.01 -0.13 0.00 -0.03 4 1 0.32 0.10 -0.05 -0.37 -0.09 -0.03 -0.30 -0.09 -0.05 5 1 -0.07 -0.23 0.40 -0.26 0.18 0.01 -0.14 0.20 -0.12 6 1 -0.34 0.03 -0.17 -0.20 -0.10 -0.02 -0.04 -0.04 0.01 7 6 0.04 0.02 -0.00 0.00 0.00 -0.00 0.22 -0.01 0.00 8 6 0.02 0.01 -0.01 0.12 0.00 0.00 0.19 -0.01 0.01 9 6 -0.02 -0.01 -0.01 0.14 -0.00 0.00 -0.04 0.01 0.01 10 6 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.22 0.01 -0.00 11 6 -0.02 -0.01 0.01 -0.14 0.00 0.00 -0.04 0.01 -0.01 12 6 0.02 0.01 0.01 -0.12 -0.00 0.00 0.19 -0.01 -0.01 13 1 0.04 0.02 0.03 -0.23 0.00 0.01 0.30 -0.01 -0.02 14 1 -0.03 -0.01 0.03 -0.26 0.00 0.00 -0.11 0.01 -0.02 15 1 -0.07 -0.03 -0.00 -0.00 -0.00 0.01 -0.47 0.02 -0.00 16 1 -0.03 -0.01 -0.03 0.26 -0.00 0.00 -0.11 0.01 0.02 17 1 0.04 0.02 -0.03 0.23 -0.00 0.01 0.30 -0.01 0.02 18 1 0.32 0.10 0.05 0.37 0.09 -0.03 -0.30 -0.09 0.05 19 1 -0.07 -0.23 -0.40 0.26 -0.18 0.01 -0.14 0.20 0.12 20 1 -0.34 0.03 0.17 0.20 0.10 -0.02 -0.04 -0.04 -0.01 4 5 6 A B A Frequencies -- 170.2057 266.2168 382.7328 Red. masses -- 1.0335 3.0753 2.7152 Frc consts -- 0.0176 0.1284 0.2343 IR Inten -- 0.0283 0.0049 0.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.02 0.08 0.18 -0.00 0.04 0.10 2 6 0.00 -0.00 -0.00 0.00 -0.04 0.00 0.00 -0.00 0.02 3 6 -0.02 -0.01 0.02 0.02 0.08 -0.18 0.00 -0.04 0.10 4 1 0.30 0.09 -0.06 0.18 0.06 -0.32 -0.01 0.00 0.18 5 1 -0.10 -0.23 0.40 -0.01 0.00 -0.04 0.03 -0.07 0.05 6 1 -0.37 0.04 -0.19 -0.14 0.25 -0.25 0.06 -0.11 0.11 7 6 0.00 0.00 -0.00 -0.03 -0.16 -0.00 0.00 -0.00 -0.01 8 6 0.00 -0.00 -0.01 -0.01 -0.11 0.09 -0.17 -0.01 -0.04 9 6 -0.00 -0.00 -0.01 -0.00 0.05 0.10 0.18 -0.01 -0.05 10 6 -0.00 -0.00 -0.01 0.00 0.11 -0.00 0.00 0.00 -0.07 11 6 0.00 0.00 -0.01 -0.00 0.05 -0.10 -0.18 0.01 -0.05 12 6 -0.00 0.00 -0.01 -0.01 -0.11 -0.09 0.17 0.01 -0.04 13 1 -0.00 -0.00 -0.01 0.00 -0.16 -0.16 0.48 0.00 -0.05 14 1 0.00 0.00 -0.01 0.01 0.11 -0.20 -0.34 0.01 -0.03 15 1 -0.00 -0.00 -0.01 0.01 0.20 -0.00 0.00 0.00 -0.07 16 1 -0.00 -0.00 -0.01 0.01 0.11 0.20 0.34 -0.01 -0.03 17 1 0.00 0.00 -0.01 0.00 -0.16 0.16 -0.48 -0.00 -0.05 18 1 -0.30 -0.09 -0.06 0.18 0.06 0.32 0.01 -0.00 0.18 19 1 0.10 0.23 0.40 -0.01 0.00 0.04 -0.03 0.07 0.05 20 1 0.37 -0.04 -0.19 -0.14 0.25 0.25 -0.06 0.11 0.11 7 8 9 A B B Frequencies -- 397.3132 398.6371 459.6285 Red. masses -- 2.9912 2.7997 3.3409 Frc consts -- 0.2782 0.2621 0.4158 IR Inten -- 2.4199 1.7687 0.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.19 -0.04 -0.00 0.01 0.01 -0.13 0.19 2 6 0.00 0.00 0.04 0.20 -0.00 -0.00 -0.03 -0.17 0.00 3 6 -0.01 -0.08 0.19 -0.04 -0.00 -0.01 0.01 -0.13 -0.19 4 1 -0.11 -0.03 0.35 -0.18 -0.10 -0.07 0.10 -0.20 -0.37 5 1 0.01 -0.07 0.13 -0.14 0.24 0.11 0.03 -0.15 -0.24 6 1 0.11 -0.26 0.23 -0.12 -0.11 -0.08 -0.01 0.11 -0.16 7 6 0.00 -0.00 -0.01 0.20 -0.00 0.00 0.00 0.11 0.00 8 6 0.10 -0.02 -0.08 -0.07 -0.00 0.00 -0.00 0.14 -0.06 9 6 -0.09 -0.02 -0.10 -0.13 0.00 0.00 -0.01 0.04 -0.07 10 6 0.00 0.00 -0.14 0.19 0.00 0.00 0.01 -0.02 -0.00 11 6 0.09 0.02 -0.10 -0.13 0.00 -0.00 -0.01 0.04 0.07 12 6 -0.10 0.02 -0.08 -0.07 -0.00 -0.00 -0.00 0.14 0.06 13 1 -0.26 0.01 -0.09 -0.21 -0.00 0.00 0.00 0.19 0.16 14 1 0.17 0.00 -0.08 -0.29 0.01 -0.00 -0.01 -0.01 0.15 15 1 0.00 -0.00 -0.14 0.49 -0.00 0.00 0.03 -0.10 -0.00 16 1 -0.17 -0.00 -0.08 -0.29 0.01 0.00 -0.01 -0.01 -0.15 17 1 0.26 -0.01 -0.09 -0.21 -0.00 -0.00 0.00 0.19 -0.16 18 1 0.11 0.03 0.35 -0.18 -0.10 0.07 0.10 -0.20 0.37 19 1 -0.01 0.07 0.13 -0.14 0.24 -0.11 0.03 -0.15 0.24 20 1 -0.11 0.26 0.23 -0.12 -0.11 0.08 -0.01 0.11 0.16 10 11 12 A B B Frequencies -- 521.9080 533.4216 620.0994 Red. masses -- 3.1116 2.2404 6.3447 Frc consts -- 0.4994 0.3756 1.4374 IR Inten -- 2.5904 0.2569 2.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 0.03 0.00 -0.01 0.02 0.00 0.02 0.01 2 6 -0.00 0.00 0.21 0.23 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 0.18 0.03 0.00 -0.01 -0.02 0.00 0.02 -0.01 4 1 0.03 0.03 -0.25 -0.21 -0.16 -0.10 0.01 0.01 -0.03 5 1 -0.03 0.30 0.01 -0.16 0.34 0.21 -0.00 0.02 0.00 6 1 -0.08 0.45 0.04 -0.15 -0.18 -0.14 -0.02 0.05 -0.02 7 6 0.00 -0.00 0.14 -0.15 0.01 0.00 -0.01 0.15 0.00 8 6 -0.00 -0.08 -0.03 -0.06 0.01 -0.00 0.01 0.20 0.23 9 6 0.00 -0.07 -0.06 0.09 -0.00 -0.01 -0.02 -0.23 0.27 10 6 0.00 0.00 -0.17 -0.10 -0.00 -0.00 0.01 -0.15 -0.00 11 6 -0.00 0.07 -0.06 0.09 -0.00 0.01 -0.02 -0.23 -0.27 12 6 0.00 0.08 -0.03 -0.06 0.01 0.00 0.01 0.20 -0.23 13 1 0.01 0.01 -0.15 0.03 0.02 0.01 0.08 0.29 -0.06 14 1 -0.01 0.02 0.03 0.27 -0.01 0.01 0.02 -0.31 -0.13 15 1 0.00 0.00 -0.17 -0.24 -0.01 -0.00 0.09 0.26 -0.00 16 1 0.01 -0.02 0.03 0.27 -0.01 -0.01 0.02 -0.31 0.13 17 1 -0.01 -0.01 -0.15 0.03 0.02 -0.01 0.08 0.29 0.06 18 1 -0.03 -0.03 -0.25 -0.21 -0.16 0.10 0.01 0.01 0.03 19 1 0.03 -0.30 0.01 -0.16 0.34 -0.21 -0.00 0.02 -0.00 20 1 0.08 -0.45 0.04 -0.15 -0.18 0.14 -0.02 0.05 0.02 13 14 15 B A B Frequencies -- 659.1847 730.5899 798.2010 Red. masses -- 1.5933 4.5045 1.8084 Frc consts -- 0.4079 1.4166 0.6788 IR Inten -- 39.1273 19.6852 34.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.02 -0.17 0.11 -0.02 0.00 -0.00 2 6 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 3 6 0.01 0.00 0.00 0.02 0.17 0.11 -0.02 0.00 0.00 4 1 -0.04 -0.02 -0.00 -0.07 0.11 0.06 0.05 0.04 0.02 5 1 -0.01 0.04 0.03 -0.04 0.32 0.16 0.03 -0.09 -0.07 6 1 -0.01 -0.02 -0.01 -0.07 0.17 0.06 0.03 0.04 0.04 7 6 -0.14 -0.01 0.00 -0.00 -0.00 -0.11 0.19 -0.00 -0.00 8 6 0.07 -0.01 -0.01 0.00 0.20 -0.08 -0.11 -0.00 -0.00 9 6 -0.11 0.01 -0.01 0.00 0.20 -0.08 0.01 0.00 0.00 10 6 0.04 0.00 0.00 0.00 0.00 0.19 -0.11 0.00 0.00 11 6 -0.11 0.01 0.01 -0.00 -0.20 -0.08 0.01 0.00 -0.00 12 6 0.07 -0.01 0.01 -0.00 -0.20 -0.08 -0.11 -0.00 0.00 13 1 0.54 -0.02 -0.01 0.04 -0.14 0.04 0.14 -0.01 -0.00 14 1 0.19 0.01 0.01 0.01 -0.06 -0.32 0.59 -0.00 -0.01 15 1 0.54 -0.02 0.00 -0.00 -0.00 0.19 0.37 -0.00 -0.00 16 1 0.19 0.01 -0.01 -0.01 0.06 -0.32 0.59 -0.00 0.01 17 1 0.54 -0.02 0.01 -0.04 0.14 0.04 0.14 -0.01 0.00 18 1 -0.04 -0.02 0.00 0.07 -0.11 0.06 0.05 0.04 -0.02 19 1 -0.01 0.04 -0.03 0.04 -0.32 0.16 0.03 -0.09 0.07 20 1 -0.01 -0.02 0.01 0.07 -0.17 0.06 0.03 0.04 -0.04 16 17 18 A A A Frequencies -- 832.5684 886.7684 950.0348 Red. masses -- 1.2842 1.3427 2.2198 Frc consts -- 0.5245 0.6221 1.1804 IR Inten -- 0.5385 34.3195 0.6472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.10 -0.03 -0.00 -0.05 0.16 -0.02 2 6 0.00 -0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.15 3 6 0.02 -0.00 -0.00 0.10 0.03 -0.00 0.05 -0.16 -0.02 4 1 -0.04 -0.03 -0.00 -0.22 -0.08 0.05 -0.05 -0.44 -0.40 5 1 -0.03 0.10 0.06 -0.11 0.40 0.30 -0.04 0.18 0.01 6 1 -0.03 -0.07 -0.05 -0.12 -0.29 -0.19 -0.10 0.04 -0.08 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.11 8 6 0.10 -0.01 0.00 -0.03 -0.02 0.01 -0.00 0.07 -0.01 9 6 0.05 -0.01 0.01 -0.01 -0.03 0.02 -0.00 0.05 -0.05 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 11 6 -0.05 0.01 0.01 0.01 0.03 0.02 0.00 -0.05 -0.05 12 6 -0.10 0.01 0.00 0.03 0.02 0.01 0.00 -0.07 -0.01 13 1 0.52 0.00 -0.00 -0.08 0.04 0.03 -0.00 -0.13 -0.11 14 1 0.44 -0.00 0.01 -0.13 0.01 0.06 -0.03 -0.02 -0.12 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 16 1 -0.44 0.00 0.01 0.13 -0.01 0.06 0.03 0.02 -0.12 17 1 -0.52 -0.00 -0.00 0.08 -0.04 0.03 0.00 0.13 -0.11 18 1 0.04 0.03 -0.00 0.22 0.08 0.05 0.05 0.44 -0.40 19 1 0.03 -0.10 0.06 0.11 -0.40 0.30 0.04 -0.18 0.01 20 1 0.03 0.07 -0.05 0.12 0.29 -0.19 0.10 -0.04 -0.08 19 20 21 B B A Frequencies -- 971.5657 985.5225 1007.7090 Red. masses -- 1.4623 1.3542 1.4307 Frc consts -- 0.8133 0.7749 0.8560 IR Inten -- 4.9510 0.4008 1.4297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.12 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 2 6 -0.05 -0.10 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.03 0.01 0.12 -0.01 0.00 0.01 0.01 0.00 -0.00 4 1 0.03 -0.25 -0.32 0.03 0.01 -0.01 -0.02 -0.00 0.01 5 1 -0.00 0.27 -0.01 0.02 -0.05 -0.03 -0.00 0.00 0.02 6 1 -0.17 0.45 0.08 0.02 0.04 0.03 -0.00 -0.02 -0.01 7 6 0.01 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.08 0.03 0.01 9 6 -0.00 0.00 0.00 0.03 0.00 0.00 0.10 -0.01 0.00 10 6 -0.00 0.00 0.00 0.09 -0.00 -0.00 -0.00 -0.00 -0.03 11 6 -0.00 0.00 -0.00 0.03 0.00 -0.00 -0.10 0.01 0.00 12 6 -0.00 -0.00 0.00 -0.10 -0.00 0.00 0.08 -0.03 0.01 13 1 -0.00 0.01 0.03 0.56 -0.01 -0.01 -0.40 -0.03 0.01 14 1 0.01 0.01 -0.01 -0.21 0.00 -0.00 0.56 0.00 -0.00 15 1 0.01 0.00 0.00 -0.49 -0.00 -0.00 0.00 -0.00 -0.03 16 1 0.01 0.01 0.01 -0.21 0.00 0.00 -0.56 -0.00 -0.00 17 1 -0.00 0.01 -0.03 0.56 -0.01 0.01 0.40 0.03 0.01 18 1 0.03 -0.25 0.32 0.03 0.01 0.01 0.02 0.00 0.01 19 1 -0.00 0.27 0.01 0.02 -0.05 0.03 0.00 -0.00 0.02 20 1 -0.17 0.45 -0.08 0.02 0.04 -0.03 0.00 0.02 -0.01 22 23 24 A A B Frequencies -- 1011.7762 1038.8941 1041.9756 Red. masses -- 4.8268 2.4752 1.4225 Frc consts -- 2.9112 1.5740 0.9099 IR Inten -- 16.1019 0.5141 0.8137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.04 0.00 -0.00 0.01 0.01 0.00 0.00 3 6 -0.01 0.03 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.00 4 1 -0.01 0.12 0.13 -0.01 0.03 0.04 0.00 0.00 -0.00 5 1 0.01 -0.07 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.01 6 1 0.03 -0.05 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 7 6 -0.00 -0.00 0.02 -0.00 0.00 0.03 -0.01 -0.00 0.00 8 6 0.03 0.31 0.14 0.00 -0.03 0.07 -0.03 0.00 -0.00 9 6 -0.03 -0.09 0.04 0.00 0.21 -0.02 0.09 -0.00 0.00 10 6 -0.00 -0.00 -0.30 -0.00 0.00 -0.19 -0.14 0.00 0.00 11 6 0.03 0.09 0.04 -0.00 -0.21 -0.02 0.09 -0.00 -0.00 12 6 -0.03 -0.31 0.14 -0.00 0.03 0.07 -0.03 0.00 0.00 13 1 0.15 -0.42 -0.02 0.02 0.18 0.33 0.14 -0.00 -0.00 14 1 -0.16 0.12 -0.00 -0.01 -0.41 0.30 -0.47 0.00 0.00 15 1 0.00 -0.00 -0.31 0.00 -0.00 -0.20 0.69 -0.00 0.00 16 1 0.16 -0.12 -0.00 0.01 0.41 0.30 -0.47 0.00 -0.00 17 1 -0.15 0.42 -0.02 -0.02 -0.18 0.33 0.14 -0.00 0.00 18 1 0.01 -0.12 0.13 0.01 -0.03 0.04 0.00 0.00 0.00 19 1 -0.01 0.07 -0.00 0.00 0.03 0.00 0.00 -0.01 0.01 20 1 -0.03 0.05 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 25 26 27 B B A Frequencies -- 1071.5433 1124.5116 1133.9987 Red. masses -- 1.9824 1.8050 2.0343 Frc consts -- 1.3411 1.3448 1.5413 IR Inten -- 12.4815 6.2302 3.1527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.03 0.04 -0.03 0.02 0.00 -0.04 -0.11 2 6 0.21 0.06 -0.00 -0.07 0.07 -0.00 -0.00 0.00 0.09 3 6 -0.12 -0.03 0.03 0.04 -0.03 -0.02 -0.00 0.04 -0.11 4 1 0.29 0.06 -0.12 -0.07 -0.10 -0.06 -0.10 0.23 0.29 5 1 0.07 -0.26 -0.31 -0.02 0.06 0.06 -0.01 -0.21 0.12 6 1 0.13 0.28 0.23 -0.03 -0.12 -0.07 0.13 -0.38 -0.10 7 6 -0.07 0.04 0.00 0.02 0.09 -0.00 0.00 -0.00 0.22 8 6 0.02 -0.03 -0.02 -0.00 -0.06 -0.09 0.00 -0.00 -0.01 9 6 -0.00 -0.02 0.02 -0.00 -0.07 0.04 0.00 0.04 -0.05 10 6 -0.00 0.03 0.00 0.00 0.11 -0.00 0.00 0.00 0.05 11 6 -0.00 -0.02 -0.02 -0.00 -0.07 -0.04 -0.00 -0.04 -0.05 12 6 0.02 -0.03 0.02 -0.00 -0.06 0.09 -0.00 0.00 -0.01 13 1 -0.08 0.02 0.11 0.04 0.10 0.40 0.00 -0.10 -0.18 14 1 0.02 0.02 -0.09 -0.01 0.04 -0.25 -0.00 0.03 -0.17 15 1 0.01 0.14 0.00 0.00 0.61 -0.00 -0.00 0.00 0.05 16 1 0.02 0.02 0.09 -0.01 0.04 0.25 0.00 -0.03 -0.17 17 1 -0.08 0.02 -0.11 0.04 0.10 -0.40 -0.00 0.10 -0.18 18 1 0.29 0.06 0.12 -0.07 -0.10 0.06 0.10 -0.23 0.29 19 1 0.07 -0.26 0.31 -0.02 0.06 -0.06 0.01 0.21 0.12 20 1 0.13 0.28 -0.23 -0.03 -0.12 0.07 -0.13 0.38 -0.10 28 29 30 B A B Frequencies -- 1204.1519 1228.7172 1248.5742 Red. masses -- 1.1390 1.1570 2.4578 Frc consts -- 0.9731 1.0292 2.2575 IR Inten -- 3.4101 43.7568 10.5013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.03 -0.11 0.01 2 6 0.01 -0.04 -0.00 -0.00 0.00 0.03 -0.05 0.29 -0.00 3 6 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.11 -0.01 4 1 0.00 0.04 0.04 -0.01 -0.00 0.01 0.02 -0.28 -0.27 5 1 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 0.04 -0.11 6 1 0.01 0.03 0.01 -0.00 0.02 -0.01 -0.10 0.01 -0.07 7 6 -0.00 -0.04 -0.00 -0.00 0.00 -0.01 0.01 0.11 -0.00 8 6 -0.00 0.01 0.00 -0.00 -0.01 0.06 -0.00 -0.04 0.06 9 6 -0.00 -0.02 -0.04 0.00 -0.02 -0.05 -0.00 0.00 -0.03 10 6 0.00 0.06 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.04 -0.00 0.02 -0.05 -0.00 0.00 0.03 12 6 -0.00 0.01 -0.00 0.00 0.01 0.06 -0.00 -0.04 -0.06 13 1 -0.00 -0.05 -0.12 0.01 0.23 0.44 0.00 -0.24 -0.40 14 1 0.00 -0.26 0.43 -0.00 0.24 -0.43 0.00 -0.07 0.15 15 1 0.00 0.66 -0.00 0.00 -0.00 -0.02 0.01 -0.08 -0.00 16 1 0.00 -0.26 -0.43 0.00 -0.24 -0.43 0.00 -0.07 -0.15 17 1 -0.00 -0.05 0.12 -0.01 -0.23 0.44 0.00 -0.24 0.40 18 1 0.00 0.04 -0.04 0.01 0.00 0.01 0.02 -0.28 0.27 19 1 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.02 0.04 0.11 20 1 0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.10 0.01 0.07 31 32 33 B A B Frequencies -- 1351.3497 1373.8003 1383.9702 Red. masses -- 1.7215 1.3972 1.2314 Frc consts -- 1.8522 1.5537 1.3896 IR Inten -- 0.2720 308.5451 51.7367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.04 0.01 0.04 -0.07 -0.01 -0.06 0.04 2 6 0.01 -0.11 0.00 0.00 0.00 0.10 -0.03 0.05 0.00 3 6 -0.01 -0.00 -0.04 -0.01 -0.04 -0.07 -0.01 -0.06 -0.04 4 1 0.01 0.15 0.20 0.05 0.07 0.07 0.19 0.09 0.05 5 1 -0.10 0.11 0.18 -0.19 0.09 0.43 -0.19 0.29 0.30 6 1 0.12 0.19 0.09 0.38 0.15 0.23 0.29 0.18 0.20 7 6 -0.00 0.20 -0.00 -0.00 -0.00 -0.09 0.01 -0.04 -0.00 8 6 0.00 -0.03 -0.01 -0.00 0.02 -0.02 -0.00 -0.01 0.03 9 6 0.00 -0.04 -0.05 0.00 -0.02 0.01 -0.00 0.01 0.01 10 6 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 11 6 0.00 -0.04 0.05 -0.00 0.02 0.01 -0.00 0.01 -0.01 12 6 0.00 -0.03 0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 13 1 -0.01 -0.26 -0.38 0.00 0.03 0.06 0.01 0.11 0.18 14 1 -0.00 0.12 -0.24 -0.00 -0.04 0.11 -0.00 -0.07 0.12 15 1 -0.00 0.13 -0.00 0.00 0.00 0.01 0.00 -0.14 0.00 16 1 -0.00 0.12 0.24 0.00 0.04 0.11 -0.00 -0.07 -0.12 17 1 -0.01 -0.26 0.38 -0.00 -0.03 0.06 0.01 0.11 -0.18 18 1 0.01 0.15 -0.20 -0.05 -0.07 0.07 0.19 0.09 -0.05 19 1 -0.10 0.11 -0.18 0.19 -0.09 0.43 -0.19 0.29 -0.30 20 1 0.12 0.19 -0.09 -0.38 -0.15 0.23 0.29 0.18 -0.20 34 35 36 B A B Frequencies -- 1388.9366 1399.7089 1443.4348 Red. masses -- 3.4000 1.3841 1.0526 Frc consts -- 3.8645 1.5977 1.2922 IR Inten -- 7.4440 112.1163 11.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.06 0.00 -0.00 -0.04 -0.01 2 6 0.01 -0.07 0.00 0.00 -0.00 -0.11 -0.01 -0.01 0.00 3 6 0.00 0.04 0.01 -0.03 -0.06 0.00 -0.00 -0.04 0.01 4 1 -0.11 -0.03 -0.01 0.37 0.23 0.14 0.30 0.22 0.18 5 1 0.06 -0.16 -0.05 -0.12 0.45 -0.06 0.01 0.36 -0.33 6 1 -0.05 -0.07 -0.05 0.05 0.12 0.07 -0.22 -0.11 -0.15 7 6 -0.00 0.14 -0.00 -0.00 0.00 0.10 -0.00 0.00 -0.00 8 6 -0.00 -0.09 0.20 -0.00 -0.02 0.02 -0.00 0.00 0.01 9 6 0.00 -0.07 -0.13 0.00 0.02 -0.01 -0.00 -0.01 -0.01 10 6 0.00 0.22 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.07 0.13 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.09 -0.20 0.00 0.02 0.02 -0.00 0.00 -0.01 13 1 0.01 0.22 0.37 -0.02 -0.05 -0.11 0.02 0.02 0.02 14 1 -0.00 -0.07 0.13 0.00 0.04 -0.12 -0.00 0.01 -0.02 15 1 -0.01 -0.51 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 16 1 -0.00 -0.07 -0.13 -0.00 -0.04 -0.12 -0.00 0.01 0.02 17 1 0.01 0.22 -0.37 0.02 0.05 -0.11 0.02 0.02 -0.02 18 1 -0.11 -0.03 0.01 -0.37 -0.23 0.14 0.30 0.22 -0.18 19 1 0.06 -0.16 0.05 0.12 -0.45 -0.06 0.01 0.36 0.33 20 1 -0.05 -0.07 0.05 -0.05 -0.12 0.07 -0.22 -0.11 0.15 37 38 39 A B A Frequencies -- 1466.9449 1484.5682 1492.9559 Red. masses -- 1.3107 2.2443 1.3970 Frc consts -- 1.6618 2.9143 1.8346 IR Inten -- 97.3644 43.1962 0.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.01 0.01 0.00 -0.02 0.05 -0.02 2 6 -0.00 0.00 0.13 0.01 -0.06 -0.00 0.00 0.00 0.04 3 6 -0.03 0.01 0.00 0.01 0.01 -0.00 0.02 -0.05 -0.02 4 1 0.36 0.12 -0.11 -0.06 0.06 0.12 -0.11 0.13 0.34 5 1 0.01 0.19 -0.22 0.02 -0.01 -0.04 0.03 0.08 -0.15 6 1 -0.01 -0.45 -0.09 -0.08 0.05 -0.05 -0.25 0.25 -0.13 7 6 -0.00 -0.00 -0.07 -0.00 0.14 0.00 -0.00 0.00 0.05 8 6 -0.00 0.02 -0.02 0.00 -0.07 -0.08 0.00 0.05 -0.06 9 6 -0.00 -0.02 -0.00 0.00 0.05 0.17 -0.00 -0.06 -0.04 10 6 -0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 0.05 11 6 0.00 0.02 -0.00 0.00 0.05 -0.17 0.00 0.06 -0.04 12 6 0.00 -0.02 -0.02 0.00 -0.07 0.08 -0.00 -0.05 -0.06 13 1 -0.01 0.05 0.12 -0.00 -0.12 0.04 0.00 0.12 0.26 14 1 -0.00 -0.04 0.11 -0.00 -0.31 0.42 0.00 -0.11 0.26 15 1 0.00 -0.00 0.02 -0.01 -0.49 -0.00 -0.00 0.00 0.06 16 1 0.00 0.04 0.11 -0.00 -0.31 -0.42 -0.00 0.11 0.26 17 1 0.01 -0.05 0.12 -0.00 -0.12 -0.04 -0.00 -0.12 0.26 18 1 -0.36 -0.12 -0.11 -0.06 0.06 -0.12 0.11 -0.13 0.34 19 1 -0.01 -0.19 -0.22 0.02 -0.01 0.04 -0.03 -0.08 -0.15 20 1 0.01 0.45 -0.09 -0.08 0.05 0.05 0.25 -0.25 -0.13 40 41 42 B A B Frequencies -- 1505.5251 1555.9454 1588.5444 Red. masses -- 1.1759 1.9177 3.5160 Frc consts -- 1.5704 2.7354 5.2275 IR Inten -- 31.8627 53.4349 0.0985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 -0.04 0.03 -0.00 0.00 -0.01 2 6 0.03 0.05 -0.00 -0.00 -0.00 -0.15 -0.00 0.02 -0.00 3 6 0.03 -0.05 -0.02 -0.02 0.04 0.03 -0.00 0.00 0.01 4 1 -0.31 0.04 0.36 0.10 -0.15 -0.35 0.04 -0.03 -0.08 5 1 0.04 -0.09 -0.04 -0.04 -0.07 0.15 -0.01 0.00 0.01 6 1 -0.23 0.43 -0.08 0.24 -0.13 0.16 0.04 -0.04 0.02 7 6 -0.00 -0.05 -0.00 0.00 0.00 0.15 0.00 -0.14 0.00 8 6 -0.00 0.01 0.00 0.00 0.05 -0.02 0.00 0.12 -0.12 9 6 0.00 -0.01 -0.01 -0.00 -0.06 -0.08 -0.00 -0.16 0.01 10 6 0.00 0.01 -0.00 0.00 -0.00 0.06 0.00 0.31 -0.00 11 6 0.00 -0.01 0.01 0.00 0.06 -0.08 -0.00 -0.16 -0.01 12 6 -0.00 0.01 -0.00 -0.00 -0.05 -0.02 0.00 0.12 0.12 13 1 -0.00 0.05 0.06 0.01 0.11 0.28 -0.01 -0.13 -0.34 14 1 0.00 0.01 -0.03 -0.00 -0.13 0.25 -0.00 -0.11 -0.14 15 1 -0.01 -0.01 0.00 -0.00 0.00 0.07 -0.01 -0.64 -0.00 16 1 0.00 0.01 0.03 0.00 0.13 0.25 -0.00 -0.11 0.14 17 1 -0.00 0.05 -0.06 -0.01 -0.11 0.28 -0.01 -0.13 0.34 18 1 -0.31 0.04 -0.36 -0.10 0.15 -0.35 0.04 -0.03 0.08 19 1 0.04 -0.09 0.04 0.04 0.07 0.15 -0.01 0.00 -0.01 20 1 -0.23 0.43 0.08 -0.24 0.13 0.16 0.04 -0.04 -0.02 43 44 45 A B A Frequencies -- 1634.9778 2994.4849 3000.8038 Red. masses -- 4.8332 1.0553 1.0600 Frc consts -- 7.6122 5.5751 5.6238 IR Inten -- 243.4068 23.8904 34.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.04 -0.02 0.02 0.04 0.02 -0.02 2 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 0.00 0.00 -0.04 -0.02 -0.02 -0.04 -0.02 -0.02 4 1 0.05 -0.03 -0.10 -0.06 0.10 -0.07 -0.06 0.10 -0.07 5 1 -0.01 -0.03 0.02 0.62 0.15 0.20 0.63 0.15 0.20 6 1 0.07 -0.05 0.04 -0.11 -0.03 0.15 -0.09 -0.03 0.11 7 6 0.00 0.00 0.16 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.05 -0.27 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.06 0.27 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.06 0.27 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.05 -0.27 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.01 0.26 0.28 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.27 -0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.16 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.27 -0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.01 -0.26 0.28 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.05 0.03 -0.10 -0.06 0.10 0.07 0.06 -0.10 -0.07 19 1 0.01 0.03 0.02 0.62 0.15 -0.20 -0.63 -0.15 0.20 20 1 -0.07 0.05 0.04 -0.11 -0.03 -0.15 0.09 0.03 0.11 46 47 48 A B B Frequencies -- 3075.5300 3079.8511 3165.8077 Red. masses -- 1.0777 1.0805 1.0977 Frc consts -- 6.0059 6.0384 6.4818 IR Inten -- 0.1694 1.1475 3.1729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.05 0.00 0.03 0.02 -0.04 -0.04 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.05 -0.00 -0.03 0.05 0.00 -0.03 0.02 -0.04 0.04 4 1 -0.06 0.15 -0.10 -0.06 0.14 -0.09 -0.25 0.52 -0.33 5 1 -0.14 -0.04 -0.06 -0.18 -0.05 -0.07 -0.07 -0.03 -0.01 6 1 -0.34 -0.11 0.55 -0.33 -0.11 0.55 0.11 0.03 -0.16 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 13 1 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.09 0.05 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 15 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 17 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.09 -0.05 18 1 0.06 -0.15 -0.10 -0.06 0.14 0.09 -0.25 0.52 0.33 19 1 0.14 0.04 -0.06 -0.18 -0.05 0.07 -0.07 -0.03 0.01 20 1 0.34 0.11 0.55 -0.33 -0.11 -0.55 0.11 0.03 0.16 49 50 51 A A B Frequencies -- 3166.2176 3185.3209 3199.7220 Red. masses -- 1.0981 1.0900 1.0912 Frc consts -- 6.4861 6.5158 6.5825 IR Inten -- 0.1682 0.0965 0.3078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.04 0.00 -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 0.00 -0.00 3 6 0.02 -0.05 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.24 0.52 -0.33 0.01 -0.02 0.01 0.02 -0.03 0.02 5 1 -0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.11 0.03 -0.17 -0.00 -0.00 0.00 -0.01 -0.00 0.01 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.05 0.03 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.05 -0.03 12 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 13 1 0.00 0.09 -0.05 0.00 0.05 -0.03 -0.00 -0.14 0.08 14 1 -0.00 -0.02 -0.01 -0.00 -0.29 -0.17 0.01 0.59 0.35 15 1 0.00 -0.00 0.01 -0.00 0.00 0.87 -0.00 -0.00 0.00 16 1 0.00 0.02 -0.01 0.00 0.29 -0.17 0.01 0.59 -0.35 17 1 -0.00 -0.09 -0.05 -0.00 -0.05 -0.03 -0.00 -0.14 -0.08 18 1 0.24 -0.52 -0.33 -0.01 0.02 0.01 0.02 -0.03 -0.02 19 1 0.07 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.11 -0.03 -0.17 0.00 0.00 0.00 -0.01 -0.00 -0.01 52 53 54 A B A Frequencies -- 3203.5485 3224.2765 3225.2792 Red. masses -- 1.0947 1.0914 1.0934 Frc consts -- 6.6191 6.6848 6.7015 IR Inten -- 0.3608 0.0512 0.1138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 4 1 -0.02 0.03 -0.02 -0.03 0.07 -0.05 0.03 -0.07 0.05 5 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.01 -0.00 -0.05 -0.03 0.00 0.05 0.03 9 6 0.00 0.05 -0.03 -0.00 -0.01 0.01 0.00 0.02 -0.01 10 6 -0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.01 11 6 -0.00 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 12 6 0.00 0.01 -0.01 -0.00 -0.05 0.03 -0.00 -0.05 0.03 13 1 -0.00 -0.16 0.09 0.00 0.59 -0.33 0.00 0.58 -0.33 14 1 0.01 0.51 0.30 0.00 0.14 0.09 0.00 0.17 0.10 15 1 0.00 -0.00 0.47 0.00 -0.00 -0.00 0.00 0.00 0.05 16 1 -0.01 -0.51 0.30 0.00 0.14 -0.09 -0.00 -0.17 0.10 17 1 0.00 0.16 0.09 0.00 0.59 0.33 -0.00 -0.58 -0.33 18 1 0.02 -0.03 -0.02 -0.03 0.07 0.05 -0.03 0.07 0.05 19 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 119.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 522.113182 1506.448647 2005.795179 X 0.000000 -0.016209 0.999869 Y -0.000000 0.999869 0.016209 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16589 0.05750 0.04318 Rotational constants (GHZ): 3.45661 1.19801 0.89976 Zero-point vibrational energy 451820.2 (Joules/Mol) 107.98763 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.69 96.58 196.90 244.89 383.03 (Kelvin) 550.67 571.65 573.55 661.30 750.91 767.47 892.18 948.42 1051.16 1148.43 1197.88 1275.86 1366.89 1397.87 1417.95 1449.87 1455.72 1494.74 1499.17 1541.71 1617.92 1631.57 1732.51 1767.85 1796.42 1944.29 1976.59 1991.22 1998.37 2013.87 2076.78 2110.61 2135.96 2148.03 2166.11 2238.66 2285.56 2352.37 4308.40 4317.49 4425.00 4431.22 4554.89 4555.48 4582.97 4603.69 4609.19 4639.01 4640.46 Zero-point correction= 0.172089 (Hartree/Particle) Thermal correction to Energy= 0.180915 Thermal correction to Enthalpy= 0.181859 Thermal correction to Gibbs Free Energy= 0.138745 Sum of electronic and zero-point Energies= -349.242895 Sum of electronic and thermal Energies= -349.234069 Sum of electronic and thermal Enthalpies= -349.233125 Sum of electronic and thermal Free Energies= -349.276239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.526 33.206 90.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.239 Rotational 0.889 2.981 27.469 Vibrational 111.748 27.244 23.033 Vibration 1 0.598 1.970 4.254 Vibration 2 0.598 1.970 4.236 Vibration 3 0.614 1.917 2.847 Vibration 4 0.625 1.879 2.433 Vibration 5 0.672 1.735 1.621 Vibration 6 0.752 1.507 1.028 Vibration 7 0.764 1.476 0.973 Vibration 8 0.765 1.473 0.968 Vibration 9 0.818 1.340 0.767 Vibration 10 0.877 1.201 0.606 Vibration 11 0.888 1.176 0.580 Vibration 12 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.151961D-63 -63.818269 -146.946995 Total V=0 0.217379D+16 15.337218 35.315250 Vib (Bot) 0.132333D-76 -76.878333 -177.018903 Vib (Bot) 1 0.310240D+01 0.491698 1.132176 Vib (Bot) 2 0.307357D+01 0.487643 1.122841 Vib (Bot) 3 0.148702D+01 0.172316 0.396772 Vib (Bot) 4 0.118393D+01 0.073327 0.168843 Vib (Bot) 5 0.727346D+00 -0.138259 -0.318352 Vib (Bot) 6 0.471502D+00 -0.326517 -0.751833 Vib (Bot) 7 0.449484D+00 -0.347286 -0.799655 Vib (Bot) 8 0.447559D+00 -0.349149 -0.803946 Vib (Bot) 9 0.370169D+00 -0.431600 -0.993797 Vib (Bot) 10 0.308734D+00 -0.510415 -1.175274 Vib (Bot) 11 0.298860D+00 -0.524532 -1.207779 Vib (Bot) 12 0.235809D+00 -0.627439 -1.444732 Vib (V=0) 0.189302D+03 2.277154 5.243342 Vib (V=0) 1 0.364243D+01 0.561392 1.292652 Vib (V=0) 2 0.361398D+01 0.557985 1.284809 Vib (V=0) 3 0.206883D+01 0.315724 0.726982 Vib (V=0) 4 0.178518D+01 0.251683 0.579522 Vib (V=0) 5 0.138263D+01 0.140705 0.323986 Vib (V=0) 6 0.118725D+01 0.074542 0.171640 Vib (V=0) 7 0.117234D+01 0.069052 0.158998 Vib (V=0) 8 0.117105D+01 0.068576 0.157902 Vib (V=0) 9 0.112211D+01 0.050037 0.115214 Vib (V=0) 10 0.108764D+01 0.036484 0.084007 Vib (V=0) 11 0.108251D+01 0.034432 0.079282 Vib (V=0) 12 0.105282D+01 0.022353 0.051469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510793D+08 7.708245 17.748891 Rotational 0.224811D+06 5.351818 12.323017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028060 0.000017479 -0.000025755 2 6 -0.000042048 0.000000000 0.000027528 3 6 0.000034828 -0.000017479 -0.000015417 4 1 -0.000003756 0.000003449 0.000009889 5 1 -0.000005428 -0.000001206 0.000009470 6 1 -0.000006252 0.000008783 0.000001655 7 6 0.000026390 -0.000000000 -0.000017277 8 6 -0.000009892 0.000001431 0.000016488 9 6 0.000008868 -0.000001038 -0.000000735 10 6 0.000002317 -0.000000000 -0.000001517 11 6 0.000004221 0.000001038 -0.000007833 12 6 -0.000019068 -0.000001431 0.000002472 13 1 0.000006485 -0.000001333 -0.000002176 14 1 -0.000000659 0.000000103 0.000002293 15 1 -0.000000855 0.000000000 0.000000560 16 1 -0.000002366 -0.000000103 -0.000000313 17 1 0.000004588 0.000001333 -0.000005074 18 1 -0.000010566 -0.000003449 -0.000000513 19 1 -0.000010850 0.000001206 0.000001187 20 1 -0.000004017 -0.000008783 0.000005068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042048 RMS 0.000012098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023940 RMS 0.000005453 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 --- 0.00037 0.00206 0.00558 0.01059 0.01475 Eigenvalues --- 0.01553 0.02034 0.02266 0.02352 0.02519 Eigenvalues --- 0.02739 0.02881 0.02980 0.04765 0.04910 Eigenvalues --- 0.05511 0.05650 0.11254 0.11684 0.11689 Eigenvalues --- 0.11813 0.12019 0.12641 0.12678 0.13018 Eigenvalues --- 0.13284 0.14596 0.15887 0.17617 0.19552 Eigenvalues --- 0.19608 0.20085 0.23247 0.27681 0.28660 Eigenvalues --- 0.32062 0.32377 0.32834 0.33716 0.33943 Eigenvalues --- 0.34915 0.35043 0.35804 0.35955 0.35980 Eigenvalues --- 0.36182 0.36190 0.36855 0.39490 0.43866 Eigenvalues --- 0.44369 0.50179 0.51655 0.51818 Angle between quadratic step and forces= 68.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030841 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.04D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80402 0.00002 0.00000 0.00009 0.00009 2.80412 R2 2.05033 0.00001 0.00000 0.00004 0.00004 2.05037 R3 2.07893 -0.00000 0.00000 -0.00001 -0.00001 2.07891 R4 2.06402 -0.00000 0.00000 -0.00002 -0.00002 2.06400 R5 2.80402 0.00002 0.00000 0.00009 0.00009 2.80412 R6 2.66728 -0.00002 0.00000 -0.00007 -0.00007 2.66721 R7 2.05033 0.00001 0.00000 0.00004 0.00004 2.05037 R8 2.07893 -0.00000 0.00000 -0.00001 -0.00001 2.07891 R9 2.06402 -0.00000 0.00000 -0.00002 -0.00002 2.06400 R10 2.69709 0.00001 0.00000 0.00003 0.00003 2.69712 R11 2.69709 0.00001 0.00000 0.00003 0.00003 2.69712 R12 2.59988 -0.00001 0.00000 -0.00002 -0.00002 2.59986 R13 2.04084 0.00000 0.00000 0.00000 0.00000 2.04084 R14 2.64262 0.00000 0.00000 0.00001 0.00001 2.64263 R15 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R16 2.64262 0.00000 0.00000 0.00001 0.00001 2.64263 R17 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R18 2.59988 -0.00001 0.00000 -0.00002 -0.00002 2.59986 R19 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R20 2.04084 0.00000 0.00000 0.00000 0.00000 2.04084 A1 2.01245 -0.00001 0.00000 -0.00009 -0.00009 2.01237 A2 1.87689 0.00000 0.00000 -0.00000 -0.00000 1.87688 A3 1.92309 -0.00000 0.00000 -0.00001 -0.00001 1.92308 A4 1.88904 -0.00000 0.00000 -0.00007 -0.00007 1.88897 A5 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A6 1.84091 0.00001 0.00000 0.00020 0.00020 1.84111 A7 1.99233 0.00000 0.00000 -0.00005 -0.00005 1.99229 A8 2.14543 -0.00000 0.00000 0.00002 0.00002 2.14545 A9 2.14543 -0.00000 0.00000 0.00002 0.00002 2.14545 A10 2.01245 -0.00001 0.00000 -0.00009 -0.00009 2.01237 A11 1.87689 0.00000 0.00000 -0.00000 -0.00000 1.87688 A12 1.92309 -0.00000 0.00000 -0.00001 -0.00001 1.92308 A13 1.88904 -0.00000 0.00000 -0.00007 -0.00007 1.88897 A14 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A15 1.84091 0.00001 0.00000 0.00020 0.00020 1.84111 A16 2.11326 -0.00000 0.00000 0.00000 0.00000 2.11327 A17 2.11326 -0.00000 0.00000 0.00000 0.00000 2.11327 A18 2.05666 0.00000 0.00000 -0.00001 -0.00001 2.05665 A19 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10898 A20 2.09960 -0.00001 0.00000 -0.00006 -0.00006 2.09954 A21 2.07449 0.00001 0.00000 0.00005 0.00005 2.07454 A22 2.09075 -0.00000 0.00000 -0.00001 -0.00001 2.09074 A23 2.09728 0.00000 0.00000 0.00003 0.00003 2.09731 A24 2.09514 -0.00000 0.00000 -0.00002 -0.00002 2.09512 A25 2.11006 0.00000 0.00000 0.00003 0.00003 2.11009 A26 2.08656 -0.00000 0.00000 -0.00001 -0.00001 2.08655 A27 2.08656 -0.00000 0.00000 -0.00001 -0.00001 2.08655 A28 2.09075 -0.00000 0.00000 -0.00001 -0.00001 2.09074 A29 2.09514 -0.00000 0.00000 -0.00002 -0.00002 2.09512 A30 2.09728 0.00000 0.00000 0.00003 0.00003 2.09731 A31 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10898 A32 2.09960 -0.00001 0.00000 -0.00006 -0.00006 2.09954 A33 2.07449 0.00001 0.00000 0.00005 0.00005 2.07454 D1 2.77344 -0.00000 0.00000 -0.00026 -0.00026 2.77318 D2 -0.36815 -0.00000 0.00000 -0.00026 -0.00026 -0.36841 D3 -1.40098 -0.00001 0.00000 -0.00040 -0.00040 -1.40137 D4 1.74062 -0.00001 0.00000 -0.00040 -0.00040 1.74022 D5 0.59703 0.00001 0.00000 -0.00016 -0.00016 0.59687 D6 -2.54456 0.00001 0.00000 -0.00016 -0.00016 -2.54473 D7 2.77344 -0.00000 0.00000 -0.00026 -0.00026 2.77318 D8 -1.40098 -0.00001 0.00000 -0.00040 -0.00040 -1.40137 D9 0.59703 0.00001 0.00000 -0.00016 -0.00016 0.59687 D10 -0.36815 -0.00000 0.00000 -0.00026 -0.00026 -0.36841 D11 1.74062 -0.00001 0.00000 -0.00040 -0.00040 1.74022 D12 -2.54456 0.00001 0.00000 -0.00016 -0.00016 -2.54473 D13 3.08386 0.00000 0.00000 0.00045 0.00045 3.08431 D14 -0.05773 0.00000 0.00000 0.00045 0.00045 -0.05728 D15 -0.05773 0.00000 0.00000 0.00045 0.00045 -0.05728 D16 3.08386 0.00000 0.00000 0.00045 0.00045 3.08431 D17 -3.13286 0.00000 0.00000 -0.00001 -0.00001 -3.13287 D18 -0.00842 0.00000 0.00000 0.00008 0.00008 -0.00835 D19 0.00873 0.00000 0.00000 -0.00001 -0.00001 0.00872 D20 3.13317 0.00000 0.00000 0.00008 0.00008 3.13324 D21 -3.13286 0.00000 0.00000 -0.00001 -0.00001 -3.13287 D22 -0.00842 0.00000 0.00000 0.00008 0.00008 -0.00835 D23 0.00873 0.00000 0.00000 -0.00001 -0.00001 0.00872 D24 3.13317 0.00000 0.00000 0.00008 0.00008 3.13324 D25 -0.01727 -0.00000 0.00000 0.00002 0.00002 -0.01725 D26 3.12940 -0.00000 0.00000 0.00003 0.00003 3.12943 D27 3.14124 -0.00000 0.00000 -0.00006 -0.00006 3.14118 D28 0.00472 -0.00000 0.00000 -0.00005 -0.00005 0.00467 D29 0.00868 0.00000 0.00000 -0.00001 -0.00001 0.00867 D30 -3.13291 0.00000 0.00000 -0.00001 -0.00001 -3.13292 D31 -3.13798 -0.00000 0.00000 -0.00002 -0.00002 -3.13800 D32 0.00361 -0.00000 0.00000 -0.00002 -0.00002 0.00359 D33 0.00868 0.00000 0.00000 -0.00001 -0.00001 0.00867 D34 -3.13798 -0.00000 0.00000 -0.00002 -0.00002 -3.13800 D35 -3.13291 0.00000 0.00000 -0.00001 -0.00001 -3.13292 D36 0.00361 -0.00000 0.00000 -0.00002 -0.00002 0.00359 D37 -0.01727 -0.00000 0.00000 0.00002 0.00002 -0.01725 D38 3.14124 -0.00000 0.00000 -0.00006 -0.00006 3.14118 D39 3.12940 -0.00000 0.00000 0.00003 0.00003 3.12943 D40 0.00472 -0.00000 0.00000 -0.00005 -0.00005 0.00467 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.339840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4838 -DE/DX = 0.0 ! ! R2 R(1,18) 1.085 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4838 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.085 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1001 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4272 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4272 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3758 -DE/DX = 0.0 ! ! R13 R(8,17) 1.08 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3984 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0821 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3984 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3758 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0821 -DE/DX = 0.0 ! ! R20 R(12,13) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.3051 -DE/DX = 0.0 ! ! A2 A(2,1,19) 107.5376 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.1847 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.234 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6059 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.4761 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1522 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.9239 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.9239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3051 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.5376 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.1847 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.234 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.6059 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.4761 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.0811 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.0811 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.8378 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.8353 -DE/DX = 0.0 ! ! A20 A(7,8,17) 120.298 -DE/DX = 0.0 ! ! A21 A(9,8,17) 118.8595 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.7914 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.1652 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.0427 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.8976 -DE/DX = 0.0 ! ! A26 A(9,10,15) 119.5512 -DE/DX = 0.0 ! ! A27 A(11,10,15) 119.5512 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.7914 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.0427 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.1652 -DE/DX = 0.0 ! ! A31 A(7,12,11) 120.8353 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.298 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.8595 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 158.9063 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -21.0937 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -80.27 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 99.73 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 34.2073 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -145.7927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 158.9063 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -80.27 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 34.2073 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -21.0937 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 99.73 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -145.7927 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.6922 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -3.3078 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -3.3078 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 176.6922 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.4998 -DE/DX = 0.0 ! ! D18 D(2,7,8,17) -0.4827 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.5002 -DE/DX = 0.0 ! ! D20 D(12,7,8,17) 179.5173 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -179.4998 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.4827 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 0.5002 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.5173 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.9893 -DE/DX = 0.0 ! ! D26 D(7,8,9,16) 179.3015 -DE/DX = 0.0 ! ! D27 D(17,8,9,10) 179.9798 -DE/DX = 0.0 ! ! D28 D(17,8,9,16) 0.2705 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.4973 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.5027 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -179.7931 -DE/DX = 0.0 ! ! D32 D(16,9,10,15) 0.2069 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.4973 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.7931 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.5027 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.2069 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) -0.9893 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 179.9798 -DE/DX = 0.0 ! ! D39 D(14,11,12,7) 179.3015 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) 0.2705 -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 0.633494D+00 0.161018D+01 0.537099D+01 x 0.530012D+00 0.134716D+01 0.449363D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.346991D+00 -0.881963D+00 -0.294191D+01 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 0.107089D+03 0.158690D+02 0.176566D+02 aniso 0.886621D+02 0.131384D+02 0.146184D+02 xx 0.143016D+03 0.211928D+02 0.235802D+02 yx -0.106268D+01 -0.157473D+00 -0.175213D+00 yy 0.584692D+02 0.866424D+01 0.964027D+01 zx -0.266209D+02 -0.394481D+01 -0.438919D+01 zy -0.162319D+01 -0.240532D+00 -0.267628D+00 zz 0.119782D+03 0.177499D+02 0.197495D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00473024 0.05092861 -0.00387583 6 2.34839764 0.00000002 -1.52793107 6 4.70152552 -0.05092856 -0.00387583 1 6.36230154 -0.75412565 -0.97917335 1 5.08746355 1.89495795 0.61782681 1 4.40502888 -1.13387132 1.72803157 6 2.34839764 0.00000002 -4.19521183 6 4.65677871 0.08334939 -5.58758379 6 4.64497457 0.10242622 -8.18736902 6 2.34839764 0.00000002 -9.49071467 6 0.05182071 -0.10242617 -8.18736902 6 0.04001657 -0.08334935 -5.58758379 1 -1.74971756 -0.16282680 -4.61004896 1 -1.70976787 -0.18739044 -9.22232554 1 2.34839764 0.00000002 -11.53868003 1 6.40656315 0.18739049 -9.22232554 1 6.44651284 0.16282684 -4.61004896 1 -1.66550626 0.75412569 -0.97917335 1 -0.39066827 -1.89495790 0.61782681 1 0.29176640 1.13387136 1.72803157 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.633494D+00 0.161018D+01 0.537099D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.633494D+00 0.161018D+01 0.537099D+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 0.107089D+03 0.158690D+02 0.176566D+02 aniso 0.886621D+02 0.131384D+02 0.146184D+02 xx 0.102354D+03 0.151673D+02 0.168759D+02 yx 0.194012D+01 0.287496D+00 0.319882D+00 yy 0.584692D+02 0.866424D+01 0.964027D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.160444D+03 0.237754D+02 0.264537D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H11(1+)\KDEGLOPPER\26 -Mar-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C9H11(+1) 2-phenyl propyl cation\\1,1\C,-0.003087034 9,-0.0269502582,-0.0009708259\C,0.0042197985,0.0000000087,1.4825918589 \C,1.3610316079,0.0269502524,2.0826529765\H,1.4106129362,0.3990661402, 3.1006286673\H,1.7481460623,-1.002768547,2.0733193499\H,2.0418673004,0 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I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 34 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 17:15:57 2026.