Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199659/Gau-1693928.inp" -scrdir="/scratch/webmo-1704971/199659/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1693930. 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 22-Jan-2025 ****************************************** ------------------------------- #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; ------------------------ C6H14O diisopropyl ether ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 O 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 16 B17 11 A16 12 D15 0 H 16 B18 11 A17 12 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.5 B10 1.5 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 -60. D6 60. D7 -60. D8 -180. D9 -180. D10 -60. D11 60. D12 180. D13 -180. D14 -180. D15 -60. D16 60. D17 60. D18 60. 19 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.5 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.5 estimate D2E/DX2 ! ! R12 R(11,12) 1.54 estimate D2E/DX2 ! ! R13 R(11,16) 1.54 estimate D2E/DX2 ! ! R14 R(11,20) 1.09 estimate D2E/DX2 ! ! R15 R(12,13) 1.09 estimate D2E/DX2 ! ! R16 R(12,14) 1.09 estimate D2E/DX2 ! ! R17 R(12,15) 1.09 estimate D2E/DX2 ! ! R18 R(16,17) 1.09 estimate D2E/DX2 ! ! R19 R(16,18) 1.09 estimate D2E/DX2 ! ! R20 R(16,19) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A21 A(10,11,16) 109.4712 estimate D2E/DX2 ! ! A22 A(10,11,20) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,16) 109.4712 estimate D2E/DX2 ! ! A24 A(12,11,20) 109.4712 estimate D2E/DX2 ! ! A25 A(16,11,20) 109.4712 estimate D2E/DX2 ! ! A26 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A27 A(11,12,14) 109.4712 estimate D2E/DX2 ! ! A28 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A30 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A31 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A32 A(11,16,17) 109.4712 estimate D2E/DX2 ! ! A33 A(11,16,18) 109.4712 estimate D2E/DX2 ! ! A34 A(11,16,19) 109.4712 estimate D2E/DX2 ! ! A35 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A37 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(21,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0 estimate D2E/DX2 ! ! D16 D(21,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(21,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(21,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(6,1,10,11) -60.0 estimate D2E/DX2 ! ! D21 D(21,1,10,11) 60.0 estimate D2E/DX2 ! ! D22 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,10,11,16) -60.0 estimate D2E/DX2 ! ! D24 D(1,10,11,20) 60.0 estimate D2E/DX2 ! ! D25 D(10,11,12,13) -60.0 estimate D2E/DX2 ! ! D26 D(10,11,12,14) 60.0 estimate D2E/DX2 ! ! D27 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D28 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D29 D(16,11,12,14) -60.0 estimate D2E/DX2 ! ! D30 D(16,11,12,15) 60.0 estimate D2E/DX2 ! ! D31 D(20,11,12,13) 60.0 estimate D2E/DX2 ! ! D32 D(20,11,12,14) 180.0 estimate D2E/DX2 ! ! D33 D(20,11,12,15) -60.0 estimate D2E/DX2 ! ! D34 D(10,11,16,17) 60.0 estimate D2E/DX2 ! ! D35 D(10,11,16,18) 180.0 estimate D2E/DX2 ! ! D36 D(10,11,16,19) -60.0 estimate D2E/DX2 ! ! D37 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D38 D(12,11,16,18) -60.0 estimate D2E/DX2 ! ! D39 D(12,11,16,19) 60.0 estimate D2E/DX2 ! ! D40 D(20,11,16,17) -60.0 estimate D2E/DX2 ! ! D41 D(20,11,16,18) 60.0 estimate D2E/DX2 ! ! D42 D(20,11,16,19) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 109 maximum allowed number of steps= 126. 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 -0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 8 0 0.707107 1.224745 -0.500000 11 6 0 0.707107 1.224745 -2.000000 12 6 0 1.433070 2.482150 -2.513333 13 1 0 0.919239 3.372131 -2.150000 14 1 0 2.460732 2.482150 -2.150000 15 1 0 1.433070 2.482150 -3.603333 16 6 0 1.433070 -0.032660 -2.513333 17 1 0 0.919239 -0.922641 -2.150000 18 1 0 1.433070 -0.032660 -3.603333 19 1 0 2.460732 -0.032660 -2.150000 20 1 0 -0.320555 1.224745 -2.363333 21 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 O 1.500000 2.482257 2.716389 2.716389 3.426188 11 C 2.449490 3.812034 4.103507 4.103507 4.604212 12 C 3.812034 4.964299 5.082555 5.082555 5.888008 13 H 4.103507 5.082555 5.273759 4.964299 6.053825 14 H 4.103507 5.082555 4.964299 5.273759 6.053825 15 H 4.604212 5.888008 6.053825 6.053825 6.744262 16 C 2.893372 4.299333 4.435354 4.914126 4.902282 17 H 2.513716 3.913102 4.158429 4.665705 4.299333 18 H 3.877985 5.339348 5.521666 5.913127 5.903287 19 H 3.267838 4.435354 4.299333 5.111634 5.100248 20 H 2.681063 4.103507 4.639195 4.284141 4.765907 21 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 O 2.482257 2.716389 3.426188 2.716389 0.000000 11 C 2.893372 2.513716 3.877985 3.267838 1.500000 12 C 4.299333 3.913102 5.339348 4.435354 2.482257 13 H 4.435354 4.158429 5.521666 4.299333 2.716389 14 H 4.914126 4.665705 5.913127 5.111634 2.716389 15 H 4.902282 4.299333 5.903287 5.100248 3.426188 16 C 3.510593 3.025288 4.227572 4.241301 2.482257 17 H 3.025288 2.602409 3.510593 3.950797 2.716389 18 H 4.227572 3.510593 4.920623 4.932423 3.426188 19 H 4.241301 3.950797 4.932423 4.944195 2.716389 20 H 2.490482 1.832376 3.475284 2.778057 2.127933 21 H 2.163046 2.488748 2.488748 3.059760 2.127933 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 2.163046 1.090000 0.000000 14 H 2.163046 1.090000 1.779963 0.000000 15 H 2.163046 1.090000 1.779963 1.779963 0.000000 16 C 1.540000 2.514809 3.462461 2.740870 2.740870 17 H 2.163046 3.462461 4.294772 3.737486 3.737486 18 H 2.163046 2.740870 3.737486 3.080996 2.514809 19 H 2.163046 2.740870 3.737486 2.514809 3.080996 20 H 1.090000 2.163046 2.488748 3.059760 2.488748 21 H 2.681063 4.103507 4.639195 4.284141 4.765907 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.163046 2.488748 2.488748 3.059760 0.000000 21 H 2.490482 1.832376 3.475284 2.778057 3.027915 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -1.224745 -0.097751 2 6 0 -0.000000 -2.482150 0.791368 3 1 0 0.889981 -2.482150 1.420680 4 1 0 -0.889981 -2.482150 1.420680 5 1 0 -0.000000 -3.372131 0.162056 6 6 0 -1.257405 -1.224745 -0.986871 7 1 0 -1.257405 -0.334764 -1.616183 8 1 0 -1.257405 -2.114726 -1.616183 9 1 0 -2.147386 -1.224745 -0.357559 10 8 0 0.000000 0.000000 0.768274 11 6 0 0.000000 1.224745 -0.097751 12 6 0 0.000000 2.482150 0.791368 13 1 0 -0.889981 2.482150 1.420680 14 1 0 0.889981 2.482150 1.420680 15 1 0 0.000000 3.372131 0.162056 16 6 0 1.257405 1.224745 -0.986871 17 1 0 1.257405 0.334764 -1.616183 18 1 0 1.257405 2.114726 -1.616183 19 1 0 2.147386 1.224745 -0.357559 20 1 0 -0.889981 1.224745 -0.727063 21 1 0 0.889981 -1.224745 -0.727063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3087496 1.4806873 1.4033474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0588785960 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 2.95D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) = -312.382797493 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11849 -10.22090 -10.22089 -10.15918 -10.15918 Alpha occ. eigenvalues -- -10.15864 -10.15864 -0.99490 -0.78968 -0.75808 Alpha occ. eigenvalues -- -0.69223 -0.68789 -0.59862 -0.56102 -0.49996 Alpha occ. eigenvalues -- -0.46640 -0.44695 -0.43379 -0.41450 -0.40648 Alpha occ. eigenvalues -- -0.39314 -0.39091 -0.37106 -0.36401 -0.36158 Alpha occ. eigenvalues -- -0.34328 -0.34205 -0.30457 -0.25685 Alpha virt. eigenvalues -- 0.00290 0.01948 0.02119 0.02707 0.04389 Alpha virt. eigenvalues -- 0.04456 0.04932 0.05879 0.06319 0.06842 Alpha virt. eigenvalues -- 0.07871 0.07919 0.08507 0.09069 0.10372 Alpha virt. eigenvalues -- 0.10532 0.11069 0.11574 0.12766 0.13597 Alpha virt. eigenvalues -- 0.14112 0.14898 0.15391 0.16882 0.18029 Alpha virt. eigenvalues -- 0.18421 0.18585 0.19116 0.20008 0.21053 Alpha virt. eigenvalues -- 0.21542 0.22163 0.22553 0.24343 0.24353 Alpha virt. eigenvalues -- 0.25298 0.25962 0.26508 0.26747 0.27630 Alpha virt. eigenvalues -- 0.27691 0.27990 0.29087 0.33381 0.34103 Alpha virt. eigenvalues -- 0.35084 0.35779 0.38552 0.39616 0.39670 Alpha virt. eigenvalues -- 0.41477 0.43492 0.46036 0.47719 0.48407 Alpha virt. eigenvalues -- 0.49676 0.49683 0.50138 0.51190 0.53650 Alpha virt. eigenvalues -- 0.53672 0.55224 0.57750 0.58109 0.59484 Alpha virt. eigenvalues -- 0.60039 0.60123 0.60254 0.61417 0.63169 Alpha virt. eigenvalues -- 0.64351 0.65354 0.65846 0.68798 0.69041 Alpha virt. eigenvalues -- 0.70437 0.70767 0.71472 0.71828 0.73735 Alpha virt. eigenvalues -- 0.74160 0.75348 0.78075 0.81460 0.82820 Alpha virt. eigenvalues -- 0.86180 0.90283 0.91434 0.92544 0.94265 Alpha virt. eigenvalues -- 0.94976 0.96774 1.00053 1.02062 1.05013 Alpha virt. eigenvalues -- 1.06135 1.07099 1.12104 1.13513 1.14544 Alpha virt. eigenvalues -- 1.16460 1.17153 1.18477 1.19559 1.21067 Alpha virt. eigenvalues -- 1.22407 1.25655 1.26415 1.26925 1.27424 Alpha virt. eigenvalues -- 1.32351 1.33084 1.35282 1.35385 1.38312 Alpha virt. eigenvalues -- 1.39917 1.46164 1.46307 1.47894 1.47994 Alpha virt. eigenvalues -- 1.50421 1.50933 1.56536 1.63283 1.70680 Alpha virt. eigenvalues -- 1.71479 1.72304 1.77222 1.80351 1.80477 Alpha virt. eigenvalues -- 1.82071 1.84784 1.87622 1.87665 1.93238 Alpha virt. eigenvalues -- 1.93425 1.96148 2.00922 2.03562 2.08676 Alpha virt. eigenvalues -- 2.12319 2.16880 2.19792 2.19973 2.21282 Alpha virt. eigenvalues -- 2.21971 2.22263 2.25171 2.26310 2.27248 Alpha virt. eigenvalues -- 2.30460 2.32705 2.34647 2.35575 2.35915 Alpha virt. eigenvalues -- 2.36891 2.37512 2.38468 2.39031 2.41255 Alpha virt. eigenvalues -- 2.41665 2.45972 2.46050 2.47140 2.48147 Alpha virt. eigenvalues -- 2.52540 2.52579 2.66473 2.67395 2.67888 Alpha virt. eigenvalues -- 2.68192 2.71357 2.71965 2.72976 2.74937 Alpha virt. eigenvalues -- 2.80295 2.82766 2.83829 2.86502 2.91640 Alpha virt. eigenvalues -- 2.96427 3.04322 3.06461 3.20865 3.20899 Alpha virt. eigenvalues -- 3.22937 3.23332 3.25751 3.29498 3.31721 Alpha virt. eigenvalues -- 3.32104 3.34269 3.37610 3.43025 3.43451 Alpha virt. eigenvalues -- 3.45465 3.46026 3.47297 3.48737 3.49092 Alpha virt. eigenvalues -- 3.54238 3.54609 3.55597 3.59861 3.60518 Alpha virt. eigenvalues -- 3.62322 3.63073 3.65489 3.66806 3.69091 Alpha virt. eigenvalues -- 3.71090 3.73891 3.76419 3.83455 3.93216 Alpha virt. eigenvalues -- 4.02488 4.14047 4.22601 4.22666 4.23336 Alpha virt. eigenvalues -- 4.23928 4.25933 4.27871 4.28725 4.31849 Alpha virt. eigenvalues -- 4.39162 4.39852 4.46284 4.48396 5.15506 Alpha virt. eigenvalues -- 5.38122 5.60416 7.05113 7.08083 7.11424 Alpha virt. eigenvalues -- 7.30429 7.54014 23.80773 23.86897 24.00734 Alpha virt. eigenvalues -- 24.00764 24.05103 24.06074 50.03762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262151 0.383103 -0.052419 -0.033351 -0.041240 0.009956 2 C 0.383103 5.181605 0.415029 0.405709 0.408723 -0.212490 3 H -0.052419 0.415029 0.558065 -0.026353 -0.026763 0.019367 4 H -0.033351 0.405709 -0.026353 0.555763 -0.031572 0.002106 5 H -0.041240 0.408723 -0.026763 -0.031572 0.571943 -0.005213 6 C 0.009956 -0.212490 0.019367 0.002106 -0.005213 5.392556 7 H -0.017624 0.009236 -0.000454 -0.000077 0.000185 0.379271 8 H -0.040742 -0.015459 -0.000088 -0.000112 0.000999 0.420612 9 H -0.034599 -0.003339 -0.000218 0.003302 0.000130 0.434276 10 O 0.291524 -0.072024 -0.001099 -0.005354 0.009188 -0.099683 11 C -0.276338 -0.021493 0.000231 -0.003809 -0.000222 0.036908 12 C -0.021493 -0.006512 0.000123 -0.000883 -0.000194 0.016122 13 H 0.000231 0.000123 -0.000006 0.000006 -0.000000 -0.002604 14 H -0.003809 -0.000883 0.000006 -0.000002 0.000000 0.001258 15 H -0.000222 -0.000194 -0.000000 0.000000 -0.000001 0.001153 16 C 0.036908 0.016122 -0.002604 0.001258 0.001153 -0.024096 17 H 0.007147 0.012447 0.000012 -0.000016 0.000052 -0.009983 18 H -0.002924 -0.000286 -0.000002 0.000005 -0.000004 0.004439 19 H -0.010417 -0.001464 0.000040 -0.000004 -0.000000 -0.000204 20 H -0.003306 -0.006269 0.000043 -0.000059 0.000047 -0.003205 21 H 0.418968 -0.024820 -0.007058 0.008144 -0.004722 -0.061419 7 8 9 10 11 12 1 C -0.017624 -0.040742 -0.034599 0.291524 -0.276338 -0.021493 2 C 0.009236 -0.015459 -0.003339 -0.072024 -0.021493 -0.006512 3 H -0.000454 -0.000088 -0.000218 -0.001099 0.000231 0.000123 4 H -0.000077 -0.000112 0.003302 -0.005354 -0.003809 -0.000883 5 H 0.000185 0.000999 0.000130 0.009188 -0.000222 -0.000194 6 C 0.379271 0.420612 0.434276 -0.099683 0.036908 0.016122 7 H 0.580467 -0.025576 -0.030962 -0.006471 0.007147 0.012447 8 H -0.025576 0.566302 -0.028730 0.008608 -0.002924 -0.000286 9 H -0.030962 -0.028730 0.538900 -0.003408 -0.010417 -0.001464 10 O -0.006471 0.008608 -0.003408 8.170797 0.291524 -0.072024 11 C 0.007147 -0.002924 -0.010417 0.291524 5.262151 0.383103 12 C 0.012447 -0.000286 -0.001464 -0.072024 0.383103 5.181605 13 H 0.000012 -0.000002 0.000040 -0.001099 -0.052419 0.415029 14 H -0.000016 0.000005 -0.000004 -0.005354 -0.033351 0.405709 15 H 0.000052 -0.000004 -0.000000 0.009188 -0.041240 0.408723 16 C -0.009983 0.004439 -0.000204 -0.099683 0.009956 -0.212490 17 H 0.000739 0.000205 -0.000113 -0.006471 -0.017624 0.009236 18 H 0.000205 -0.000014 0.000028 0.008608 -0.040742 -0.015459 19 H -0.000113 0.000028 -0.000011 -0.003408 -0.034599 -0.003339 20 H -0.001772 0.000081 0.000605 -0.045607 0.418968 -0.024820 21 H -0.008003 -0.002967 0.007507 -0.045607 -0.003306 -0.006269 13 14 15 16 17 18 1 C 0.000231 -0.003809 -0.000222 0.036908 0.007147 -0.002924 2 C 0.000123 -0.000883 -0.000194 0.016122 0.012447 -0.000286 3 H -0.000006 0.000006 -0.000000 -0.002604 0.000012 -0.000002 4 H 0.000006 -0.000002 0.000000 0.001258 -0.000016 0.000005 5 H -0.000000 0.000000 -0.000001 0.001153 0.000052 -0.000004 6 C -0.002604 0.001258 0.001153 -0.024096 -0.009983 0.004439 7 H 0.000012 -0.000016 0.000052 -0.009983 0.000739 0.000205 8 H -0.000002 0.000005 -0.000004 0.004439 0.000205 -0.000014 9 H 0.000040 -0.000004 -0.000000 -0.000204 -0.000113 0.000028 10 O -0.001099 -0.005354 0.009188 -0.099683 -0.006471 0.008608 11 C -0.052419 -0.033351 -0.041240 0.009956 -0.017624 -0.040742 12 C 0.415029 0.405709 0.408723 -0.212490 0.009236 -0.015459 13 H 0.558065 -0.026353 -0.026763 0.019367 -0.000454 -0.000088 14 H -0.026353 0.555763 -0.031572 0.002106 -0.000077 -0.000112 15 H -0.026763 -0.031572 0.571943 -0.005213 0.000185 0.000999 16 C 0.019367 0.002106 -0.005213 5.392556 0.379271 0.420612 17 H -0.000454 -0.000077 0.000185 0.379271 0.580467 -0.025576 18 H -0.000088 -0.000112 0.000999 0.420612 -0.025576 0.566302 19 H -0.000218 0.003302 0.000130 0.434276 -0.030962 -0.028730 20 H -0.007058 0.008144 -0.004722 -0.061419 -0.008003 -0.002967 21 H 0.000043 -0.000059 0.000047 -0.003205 -0.001772 0.000081 19 20 21 1 C -0.010417 -0.003306 0.418968 2 C -0.001464 -0.006269 -0.024820 3 H 0.000040 0.000043 -0.007058 4 H -0.000004 -0.000059 0.008144 5 H -0.000000 0.000047 -0.004722 6 C -0.000204 -0.003205 -0.061419 7 H -0.000113 -0.001772 -0.008003 8 H 0.000028 0.000081 -0.002967 9 H -0.000011 0.000605 0.007507 10 O -0.003408 -0.045607 -0.045607 11 C -0.034599 0.418968 -0.003306 12 C -0.003339 -0.024820 -0.006269 13 H -0.000218 -0.007058 0.000043 14 H 0.003302 0.008144 -0.000059 15 H 0.000130 -0.004722 0.000047 16 C 0.434276 -0.061419 -0.003205 17 H -0.030962 -0.008003 -0.001772 18 H -0.028730 -0.002967 0.000081 19 H 0.538900 0.007507 0.000605 20 H 0.007507 0.660126 -0.002331 21 H 0.000605 -0.002331 0.660126 Mulliken charges: 1 1 C 0.128495 2 C -0.466866 3 H 0.124148 4 H 0.125301 5 H 0.117509 6 C -0.299129 7 H 0.111290 8 H 0.115626 9 H 0.128682 10 O -0.322142 11 C 0.128495 12 C -0.466866 13 H 0.124148 14 H 0.125301 15 H 0.117509 16 C -0.299129 17 H 0.111290 18 H 0.115626 19 H 0.128682 20 H 0.076015 21 H 0.076015 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204510 2 C -0.099908 6 C 0.056469 10 O -0.322142 11 C 0.204510 12 C -0.099908 16 C 0.056469 Electronic spatial extent (au): = 1017.1894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5783 Tot= 1.5783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0612 YY= -43.9155 ZZ= -49.0678 XY= -0.0315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3797 YY= 2.7660 ZZ= -2.3863 XY= -0.0315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.4491 XYY= 0.0000 XXY= -0.0000 XXZ= 3.4799 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5209 XYZ= 1.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.3624 YYYY= -910.1536 ZZZZ= -274.8775 XXXY= -71.7668 XXXZ= -0.0000 YYYX= -69.3321 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -195.4266 XXZZ= -86.7332 YYZZ= -194.7436 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -24.7209 N-N= 3.360588785960D+02 E-N=-1.398482249800D+03 KE= 3.107561750439D+02 Symmetry A KE= 1.850860684584D+02 Symmetry B KE= 1.256701065855D+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 -0.009678867 0.023872024 0.005423845 2 6 0.009282797 0.006157729 -0.016082798 3 1 -0.000109736 0.000329116 0.003342601 4 1 0.000173385 0.000237420 0.002220175 5 1 0.000101964 -0.000562634 0.000719213 6 6 0.011826150 -0.002737124 0.000887774 7 1 -0.007539523 -0.003071766 0.002160531 8 1 -0.002206590 -0.000703981 -0.000918380 9 1 -0.001581654 0.000492203 -0.000676463 10 8 -0.015191841 -0.026313041 -0.021484508 11 6 0.022791923 -0.001159546 0.013120816 12 6 -0.010214869 -0.007772124 0.014764650 13 1 0.001838890 0.002665866 -0.000897209 14 1 0.001068085 0.001912869 -0.000464472 15 1 -0.000053773 0.000646104 -0.000651060 16 6 -0.009045879 0.007552695 0.003044124 17 1 0.004271348 -0.002588880 -0.006782429 18 1 0.000631688 -0.002023829 -0.001308868 19 1 0.001019722 -0.001465498 -0.000118229 20 1 0.000564430 0.003208164 0.001222736 21 1 0.002052351 0.001324233 0.002477951 ------------------------------------------------------------------- Cartesian Forces: Max 0.026313041 RMS 0.008019514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064383596 RMS 0.008733325 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.04513 0.04513 0.04830 0.04830 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.06707 0.06707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.16074 0.19564 Eigenvalues --- 0.19564 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-3.22514736D-02 EMin= 2.36824207D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.22475677 RMS(Int)= 0.01333541 Iteration 2 RMS(Cart)= 0.03313231 RMS(Int)= 0.00073715 Iteration 3 RMS(Cart)= 0.00051779 RMS(Int)= 0.00071526 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00071526 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00980 0.00000 -0.02822 -0.02822 2.88196 R2 2.91018 -0.00095 0.00000 -0.00275 -0.00275 2.90743 R3 2.83459 -0.02193 0.00000 -0.05631 -0.05631 2.77828 R4 2.05980 -0.00094 0.00000 -0.00226 -0.00226 2.05754 R5 2.05980 0.00101 0.00000 0.00243 0.00243 2.06223 R6 2.05980 0.00085 0.00000 0.00205 0.00205 2.06185 R7 2.05980 0.00065 0.00000 0.00156 0.00156 2.06137 R8 2.05980 -0.00216 0.00000 -0.00519 -0.00519 2.05461 R9 2.05980 0.00131 0.00000 0.00315 0.00315 2.06295 R10 2.05980 0.00092 0.00000 0.00222 0.00222 2.06202 R11 2.83459 -0.02193 0.00000 -0.05631 -0.05631 2.77828 R12 2.91018 -0.00980 0.00000 -0.02822 -0.02822 2.88196 R13 2.91018 -0.00095 0.00000 -0.00275 -0.00275 2.90743 R14 2.05980 -0.00094 0.00000 -0.00226 -0.00226 2.05754 R15 2.05980 0.00101 0.00000 0.00243 0.00243 2.06223 R16 2.05980 0.00085 0.00000 0.00205 0.00205 2.06185 R17 2.05980 0.00065 0.00000 0.00156 0.00156 2.06137 R18 2.05980 -0.00216 0.00000 -0.00519 -0.00519 2.05461 R19 2.05980 0.00131 0.00000 0.00315 0.00315 2.06295 R20 2.05980 0.00092 0.00000 0.00222 0.00222 2.06202 A1 1.91063 0.00240 0.00000 0.01163 0.01314 1.92377 A2 1.91063 -0.01638 0.00000 -0.08300 -0.08375 1.82689 A3 1.91063 0.00104 0.00000 -0.01876 -0.01978 1.89086 A4 1.91063 0.01511 0.00000 0.08114 0.08121 1.99185 A5 1.91063 -0.00240 0.00000 0.01214 0.01158 1.92221 A6 1.91063 0.00022 0.00000 -0.00315 -0.00671 1.90392 A7 1.91063 0.00416 0.00000 0.02028 0.02020 1.93083 A8 1.91063 0.00222 0.00000 0.01068 0.01061 1.92124 A9 1.91063 -0.00043 0.00000 -0.00268 -0.00267 1.90796 A10 1.91063 -0.00290 0.00000 -0.01249 -0.01263 1.89800 A11 1.91063 -0.00192 0.00000 -0.00941 -0.00941 1.90122 A12 1.91063 -0.00113 0.00000 -0.00638 -0.00637 1.90427 A13 1.91063 0.01058 0.00000 0.05268 0.05238 1.96301 A14 1.91063 0.00051 0.00000 -0.00090 -0.00094 1.90969 A15 1.91063 0.00035 0.00000 0.00259 0.00233 1.91296 A16 1.91063 -0.00597 0.00000 -0.03027 -0.03036 1.88028 A17 1.91063 -0.00394 0.00000 -0.01205 -0.01254 1.89810 A18 1.91063 -0.00153 0.00000 -0.01205 -0.01204 1.89859 A19 1.91063 0.06438 0.00000 0.20851 0.20851 2.11914 A20 1.91063 -0.01638 0.00000 -0.08300 -0.08375 1.82689 A21 1.91063 0.01511 0.00000 0.08114 0.08121 1.99185 A22 1.91063 0.00022 0.00000 -0.00315 -0.00671 1.90392 A23 1.91063 0.00240 0.00000 0.01163 0.01314 1.92377 A24 1.91063 0.00104 0.00000 -0.01876 -0.01978 1.89086 A25 1.91063 -0.00240 0.00000 0.01214 0.01158 1.92221 A26 1.91063 0.00416 0.00000 0.02028 0.02020 1.93083 A27 1.91063 0.00222 0.00000 0.01068 0.01061 1.92124 A28 1.91063 -0.00043 0.00000 -0.00268 -0.00267 1.90796 A29 1.91063 -0.00290 0.00000 -0.01249 -0.01263 1.89800 A30 1.91063 -0.00192 0.00000 -0.00941 -0.00941 1.90122 A31 1.91063 -0.00113 0.00000 -0.00638 -0.00637 1.90427 A32 1.91063 0.01058 0.00000 0.05268 0.05238 1.96301 A33 1.91063 0.00051 0.00000 -0.00090 -0.00094 1.90969 A34 1.91063 0.00035 0.00000 0.00259 0.00233 1.91296 A35 1.91063 -0.00597 0.00000 -0.03027 -0.03036 1.88028 A36 1.91063 -0.00394 0.00000 -0.01205 -0.01254 1.89810 A37 1.91063 -0.00153 0.00000 -0.01205 -0.01204 1.89859 D1 3.14159 -0.00365 0.00000 -0.01408 -0.01403 3.12756 D2 -1.04720 -0.00329 0.00000 -0.01041 -0.01029 -1.05749 D3 1.04720 -0.00357 0.00000 -0.01333 -0.01325 1.03395 D4 -1.04720 0.00631 0.00000 0.04159 0.04081 -1.00639 D5 1.04720 0.00666 0.00000 0.04525 0.04455 1.09175 D6 3.14159 0.00638 0.00000 0.04234 0.04160 -3.10000 D7 1.04720 -0.00281 0.00000 -0.02458 -0.02396 1.02323 D8 3.14159 -0.00246 0.00000 -0.02092 -0.02022 3.12137 D9 -1.04720 -0.00274 0.00000 -0.02383 -0.02318 -1.07038 D10 -3.14159 -0.00210 0.00000 0.01281 0.01314 -3.12845 D11 -1.04720 -0.00263 0.00000 0.00744 0.00770 -1.03950 D12 1.04720 -0.00397 0.00000 -0.00628 -0.00619 1.04101 D13 1.04720 0.00723 0.00000 0.05766 0.05789 1.10509 D14 3.14159 0.00671 0.00000 0.05229 0.05245 -3.08915 D15 -1.04720 0.00536 0.00000 0.03857 0.03856 -1.00864 D16 -1.04720 -0.00082 0.00000 0.00439 0.00415 -1.04305 D17 1.04720 -0.00135 0.00000 -0.00097 -0.00130 1.04590 D18 3.14159 -0.00269 0.00000 -0.01470 -0.01519 3.12641 D19 3.14159 -0.00601 0.00000 -0.09107 -0.08947 3.05212 D20 -1.04720 -0.00384 0.00000 -0.07797 -0.07927 -1.12647 D21 1.04720 0.00261 0.00000 -0.01534 -0.01563 1.03156 D22 3.14159 -0.00601 0.00000 -0.09107 -0.08947 3.05212 D23 -1.04720 -0.00384 0.00000 -0.07797 -0.07927 -1.12647 D24 1.04720 0.00261 0.00000 -0.01534 -0.01563 1.03156 D25 -1.04720 0.00631 0.00000 0.04159 0.04081 -1.00639 D26 1.04720 0.00666 0.00000 0.04525 0.04455 1.09175 D27 3.14159 0.00638 0.00000 0.04234 0.04160 -3.10000 D28 3.14159 -0.00365 0.00000 -0.01408 -0.01403 3.12756 D29 -1.04720 -0.00329 0.00000 -0.01041 -0.01029 -1.05749 D30 1.04720 -0.00357 0.00000 -0.01333 -0.01325 1.03395 D31 1.04720 -0.00281 0.00000 -0.02458 -0.02396 1.02323 D32 3.14159 -0.00246 0.00000 -0.02092 -0.02022 3.12137 D33 -1.04720 -0.00274 0.00000 -0.02383 -0.02318 -1.07038 D34 1.04720 0.00723 0.00000 0.05766 0.05789 1.10509 D35 -3.14159 0.00671 0.00000 0.05229 0.05245 -3.08915 D36 -1.04720 0.00536 0.00000 0.03857 0.03856 -1.00864 D37 3.14159 -0.00210 0.00000 0.01281 0.01314 -3.12845 D38 -1.04720 -0.00263 0.00000 0.00744 0.00770 -1.03950 D39 1.04720 -0.00397 0.00000 -0.00628 -0.00619 1.04101 D40 -1.04720 -0.00082 0.00000 0.00439 0.00415 -1.04305 D41 1.04720 -0.00135 0.00000 -0.00097 -0.00130 1.04590 D42 3.14159 -0.00269 0.00000 -0.01470 -0.01519 3.12641 Item Value Threshold Converged? Maximum Force 0.064384 0.000450 NO RMS Force 0.008733 0.000300 NO Maximum Displacement 0.818400 0.001800 NO RMS Displacement 0.239682 0.001200 NO Predicted change in Energy=-1.836150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140352 -0.057610 -0.018606 2 6 0 0.046666 0.156099 1.479786 3 1 0 1.107008 0.163409 1.737712 4 1 0 -0.393889 1.107986 1.780262 5 1 0 -0.444290 -0.652060 2.023612 6 6 0 -1.638218 -0.086359 -0.368884 7 1 0 -1.813983 -0.250302 -1.429236 8 1 0 -2.123274 -0.897269 0.177812 9 1 0 -2.100276 0.858602 -0.078695 10 8 0 0.602795 1.044071 -0.647520 11 6 0 0.758642 1.128521 -2.106999 12 6 0 1.463697 2.459928 -2.343809 13 1 0 0.882611 3.282712 -1.923966 14 1 0 2.448619 2.450911 -1.874435 15 1 0 1.580773 2.620506 -3.416382 16 6 0 1.575500 -0.022273 -2.719814 17 1 0 1.098169 -0.989525 -2.583078 18 1 0 1.688405 0.144055 -3.792809 19 1 0 2.565908 -0.052105 -2.262802 20 1 0 -0.226561 1.175834 -2.568118 21 1 0 0.326393 -1.002920 -0.290698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525066 0.000000 3 H 2.165504 1.091285 0.000000 4 H 2.158430 1.091084 1.773902 0.000000 5 H 2.148581 1.090828 1.775740 1.777505 0.000000 6 C 1.538546 2.513006 3.469351 2.755656 2.733041 7 H 2.197283 3.477008 4.328153 3.763309 3.736258 8 H 2.162311 2.741051 3.740728 3.095104 2.507208 9 H 2.164338 2.744401 3.750906 2.535680 3.073123 10 O 1.470204 2.371329 2.592128 2.625183 3.332895 11 C 2.564465 3.783852 3.979271 4.054571 4.656120 12 C 3.783852 4.683533 4.696811 4.720840 5.692033 13 H 3.979271 4.696811 4.815422 4.481092 5.729438 14 H 4.054571 4.720840 4.481092 4.820799 5.761260 15 H 4.656120 5.692033 5.729438 5.761260 6.663640 16 C 3.200300 4.472783 4.485922 5.040502 5.193868 17 H 2.996484 4.350285 4.471976 5.066017 4.869769 18 H 4.198765 5.522292 5.561030 6.026959 6.246033 19 H 3.515720 4.516292 4.263678 5.143207 5.272056 20 H 2.833519 4.183305 4.619912 4.352128 4.946977 21 H 1.088805 2.134522 2.466603 3.043618 2.464363 6 7 8 9 10 6 C 0.000000 7 H 1.087253 0.000000 8 H 1.091664 1.759781 0.000000 9 H 1.091173 1.770760 1.774658 0.000000 10 O 2.525400 2.850841 3.446944 2.768492 0.000000 11 C 3.200300 2.996484 4.198765 3.515720 1.470204 12 C 4.472783 4.350285 5.522292 4.516292 2.371329 13 H 4.485922 4.471976 5.561030 4.263678 2.592128 14 H 5.040502 5.066017 6.026959 5.143207 2.625183 15 H 5.193868 4.869769 6.246033 5.272056 3.332895 16 C 3.982331 3.634031 4.779412 4.611158 2.525400 17 H 3.634031 3.218452 4.243668 4.462910 2.850841 18 H 4.779412 4.243668 5.601703 5.353440 3.446944 19 H 4.611158 4.462910 5.353440 5.231919 2.768492 20 H 2.902161 2.418848 3.928792 3.131880 2.096161 21 H 2.169307 2.538487 2.496303 3.065768 2.096161 11 12 13 14 15 11 C 0.000000 12 C 1.525066 0.000000 13 H 2.165504 1.091285 0.000000 14 H 2.158430 1.091084 1.773902 0.000000 15 H 2.148581 1.090828 1.775740 1.777505 0.000000 16 C 1.538546 2.513006 3.469351 2.755656 2.733041 17 H 2.197283 3.477008 4.328153 3.763309 3.736258 18 H 2.162311 2.741051 3.740728 3.095104 2.507208 19 H 2.164338 2.744401 3.750906 2.535680 3.073123 20 H 1.088805 2.134522 2.466603 3.043618 2.464363 21 H 2.833519 4.183305 4.619912 4.352128 4.946977 16 17 18 19 20 16 C 0.000000 17 H 1.087253 0.000000 18 H 1.091664 1.759781 0.000000 19 H 1.091173 1.770760 1.774658 0.000000 20 H 2.169307 2.538487 2.496303 3.065768 0.000000 21 H 2.902161 2.418848 3.928792 3.131880 3.199902 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -1.282233 -0.163995 2 6 0 0.131820 -2.338053 0.928566 3 1 0 1.036880 -2.173005 1.515532 4 1 0 -0.730891 -2.296916 1.595276 5 1 0 0.182368 -3.326825 0.470657 6 6 0 -1.267828 -1.535367 -0.998058 7 1 0 -1.390912 -0.809305 -1.797934 8 1 0 -1.210665 -2.525680 -1.453847 9 1 0 -2.145566 -1.496594 -0.350964 10 8 0 -0.000000 -0.000000 0.555295 11 6 0 0.000000 1.282233 -0.163995 12 6 0 -0.131820 2.338053 0.928566 13 1 0 -1.036880 2.173005 1.515532 14 1 0 0.730891 2.296916 1.595276 15 1 0 -0.182368 3.326825 0.470657 16 6 0 1.267828 1.535367 -0.998058 17 1 0 1.390912 0.809305 -1.797934 18 1 0 1.210665 2.525680 -1.453847 19 1 0 2.145566 1.496594 -0.350964 20 1 0 -0.882943 1.334261 -0.798976 21 1 0 0.882943 -1.334261 -0.798976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1232321 1.4358070 1.3485687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1709260904 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.08D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999407 0.000000 -0.000000 -0.034432 Ang= -3.95 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.392838711 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0051 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 0.002787985 0.015713724 -0.005206632 2 6 0.002237007 -0.001047066 -0.004055671 3 1 -0.000465804 0.000261790 0.000317919 4 1 -0.000034832 0.000262945 0.000790485 5 1 -0.000079668 -0.000048502 0.002074076 6 6 0.009366894 0.002590000 -0.000800075 7 1 -0.000307903 -0.000163529 -0.003089231 8 1 -0.000426280 -0.000177294 0.000245911 9 1 -0.001214742 0.000376763 -0.000178369 10 8 -0.006059834 -0.010495941 -0.008569900 11 6 0.004759236 -0.002641554 0.015880015 12 6 -0.004007723 -0.002019905 0.001551500 13 1 0.000611549 -0.000009352 -0.000111804 14 1 0.000547671 0.000625318 -0.000065222 15 1 0.001002838 0.001647479 -0.000768517 16 6 -0.005126417 0.004754720 0.006797014 17 1 -0.001345423 -0.002700114 0.000751076 18 1 0.000297749 -0.000045327 -0.000427681 19 1 0.000943268 -0.000846970 -0.000205553 20 1 -0.004960575 -0.002359940 -0.000996030 21 1 0.001475005 -0.003677245 -0.003933311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015880015 RMS 0.004207901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023220581 RMS 0.004470285 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-02 DEPred=-1.84D-02 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1614D+00 Trust test= 5.47D-01 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00239 0.00369 Eigenvalues --- 0.00385 0.04420 0.04424 0.04616 0.04645 Eigenvalues --- 0.05367 0.05375 0.05563 0.05564 0.05676 Eigenvalues --- 0.05676 0.05684 0.05692 0.06995 0.07436 Eigenvalues --- 0.15478 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.17084 0.18797 Eigenvalues --- 0.19739 0.25244 0.28414 0.28519 0.28519 Eigenvalues --- 0.28899 0.32377 0.34487 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.43364 RFO step: Lambda=-4.99106248D-03 EMin= 2.36822047D-03 Quartic linear search produced a step of -0.19019. Iteration 1 RMS(Cart)= 0.09861985 RMS(Int)= 0.00176919 Iteration 2 RMS(Cart)= 0.00313392 RMS(Int)= 0.00017718 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00017716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017716 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88196 -0.00073 0.00537 -0.01297 -0.00760 2.87435 R2 2.90743 -0.00640 0.00052 -0.01892 -0.01840 2.88903 R3 2.77828 -0.02322 0.01071 -0.07924 -0.06853 2.70975 R4 2.05754 0.00481 0.00043 0.01014 0.01056 2.06811 R5 2.06223 -0.00038 -0.00046 0.00009 -0.00037 2.06186 R6 2.06185 0.00046 -0.00039 0.00187 0.00148 2.06333 R7 2.06137 0.00111 -0.00030 0.00315 0.00285 2.06422 R8 2.05461 0.00309 0.00099 0.00504 0.00602 2.06063 R9 2.06295 0.00044 -0.00060 0.00226 0.00166 2.06460 R10 2.06202 0.00079 -0.00042 0.00269 0.00227 2.06429 R11 2.77828 -0.02322 0.01071 -0.07924 -0.06853 2.70975 R12 2.88196 -0.00073 0.00537 -0.01297 -0.00760 2.87435 R13 2.90743 -0.00640 0.00052 -0.01892 -0.01840 2.88903 R14 2.05754 0.00481 0.00043 0.01014 0.01056 2.06811 R15 2.06223 -0.00038 -0.00046 0.00009 -0.00037 2.06186 R16 2.06185 0.00046 -0.00039 0.00187 0.00148 2.06333 R17 2.06137 0.00111 -0.00030 0.00315 0.00285 2.06422 R18 2.05461 0.00309 0.00099 0.00504 0.00602 2.06063 R19 2.06295 0.00044 -0.00060 0.00226 0.00166 2.06460 R20 2.06202 0.00079 -0.00042 0.00269 0.00227 2.06429 A1 1.92377 0.00612 -0.00250 0.03421 0.03138 1.95515 A2 1.82689 0.00084 0.01593 -0.02022 -0.00384 1.82305 A3 1.89086 -0.00089 0.00376 0.01334 0.01726 1.90812 A4 1.99185 -0.00594 -0.01545 -0.00709 -0.02267 1.96917 A5 1.92221 -0.00110 -0.00220 -0.00903 -0.01182 1.91039 A6 1.90392 0.00126 0.00128 -0.01039 -0.00873 1.89519 A7 1.93083 0.00008 -0.00384 0.00706 0.00322 1.93405 A8 1.92124 0.00045 -0.00202 0.00527 0.00325 1.92449 A9 1.90796 0.00240 0.00051 0.01209 0.01256 1.92052 A10 1.89800 -0.00061 0.00240 -0.01001 -0.00758 1.89042 A11 1.90122 -0.00107 0.00179 -0.00722 -0.00546 1.89576 A12 1.90427 -0.00131 0.00121 -0.00765 -0.00647 1.89779 A13 1.96301 -0.00061 -0.00996 0.01470 0.00478 1.96780 A14 1.90969 0.00021 0.00018 0.00155 0.00173 1.91142 A15 1.91296 0.00145 -0.00044 0.00794 0.00753 1.92049 A16 1.88028 0.00013 0.00577 -0.01040 -0.00462 1.87566 A17 1.89810 -0.00055 0.00238 -0.00910 -0.00664 1.89146 A18 1.89859 -0.00067 0.00229 -0.00564 -0.00336 1.89523 A19 2.11914 -0.02164 -0.03966 0.01087 -0.02879 2.09035 A20 1.82689 0.00084 0.01593 -0.02022 -0.00384 1.82305 A21 1.99185 -0.00594 -0.01545 -0.00709 -0.02267 1.96917 A22 1.90392 0.00126 0.00128 -0.01039 -0.00873 1.89519 A23 1.92377 0.00612 -0.00250 0.03421 0.03138 1.95515 A24 1.89086 -0.00089 0.00376 0.01334 0.01726 1.90812 A25 1.92221 -0.00110 -0.00220 -0.00903 -0.01182 1.91039 A26 1.93083 0.00008 -0.00384 0.00706 0.00322 1.93405 A27 1.92124 0.00045 -0.00202 0.00527 0.00325 1.92449 A28 1.90796 0.00240 0.00051 0.01209 0.01256 1.92052 A29 1.89800 -0.00061 0.00240 -0.01001 -0.00758 1.89042 A30 1.90122 -0.00107 0.00179 -0.00722 -0.00546 1.89576 A31 1.90427 -0.00131 0.00121 -0.00765 -0.00647 1.89779 A32 1.96301 -0.00061 -0.00996 0.01470 0.00478 1.96780 A33 1.90969 0.00021 0.00018 0.00155 0.00173 1.91142 A34 1.91296 0.00145 -0.00044 0.00794 0.00753 1.92049 A35 1.88028 0.00013 0.00577 -0.01040 -0.00462 1.87566 A36 1.89810 -0.00055 0.00238 -0.00910 -0.00664 1.89146 A37 1.89859 -0.00067 0.00229 -0.00564 -0.00336 1.89523 D1 3.12756 0.00193 0.00267 0.00989 0.01269 3.14025 D2 -1.05749 0.00151 0.00196 0.00536 0.00742 -1.05006 D3 1.03395 0.00167 0.00252 0.00672 0.00936 1.04331 D4 -1.00639 -0.00131 -0.00776 0.00795 0.00039 -1.00600 D5 1.09175 -0.00173 -0.00847 0.00343 -0.00488 1.08687 D6 -3.10000 -0.00157 -0.00791 0.00479 -0.00294 -3.10294 D7 1.02323 0.00015 0.00456 -0.00799 -0.00372 1.01952 D8 3.12137 -0.00027 0.00385 -0.01251 -0.00899 3.11239 D9 -1.07038 -0.00011 0.00441 -0.01115 -0.00705 -1.07742 D10 -3.12845 -0.00021 -0.00250 -0.03135 -0.03392 3.12081 D11 -1.03950 -0.00031 -0.00146 -0.03396 -0.03549 -1.07499 D12 1.04101 -0.00012 0.00118 -0.03512 -0.03397 1.00703 D13 1.10509 -0.00169 -0.01101 -0.02483 -0.03570 1.06939 D14 -3.08915 -0.00178 -0.00998 -0.02743 -0.03727 -3.12641 D15 -1.00864 -0.00159 -0.00733 -0.02859 -0.03575 -1.04439 D16 -1.04305 0.00184 -0.00079 0.00100 0.00011 -1.04294 D17 1.04590 0.00175 0.00025 -0.00161 -0.00146 1.04444 D18 3.12641 0.00193 0.00289 -0.00276 0.00006 3.12646 D19 3.05212 -0.00167 0.01702 0.03716 0.05386 3.10599 D20 -1.12647 0.00307 0.01508 0.06171 0.07701 -1.04946 D21 1.03156 -0.00164 0.00297 0.03686 0.03993 1.07149 D22 3.05212 -0.00167 0.01702 0.03716 0.05386 3.10599 D23 -1.12647 0.00307 0.01508 0.06171 0.07701 -1.04946 D24 1.03156 -0.00164 0.00297 0.03686 0.03993 1.07149 D25 -1.00639 -0.00131 -0.00776 0.00795 0.00039 -1.00600 D26 1.09175 -0.00173 -0.00847 0.00343 -0.00488 1.08687 D27 -3.10000 -0.00157 -0.00791 0.00479 -0.00294 -3.10294 D28 3.12756 0.00193 0.00267 0.00989 0.01269 3.14025 D29 -1.05749 0.00151 0.00196 0.00536 0.00742 -1.05006 D30 1.03395 0.00167 0.00252 0.00672 0.00936 1.04331 D31 1.02323 0.00015 0.00456 -0.00799 -0.00372 1.01952 D32 3.12137 -0.00027 0.00385 -0.01251 -0.00899 3.11239 D33 -1.07038 -0.00011 0.00441 -0.01115 -0.00705 -1.07742 D34 1.10509 -0.00169 -0.01101 -0.02483 -0.03570 1.06939 D35 -3.08915 -0.00178 -0.00998 -0.02743 -0.03727 -3.12641 D36 -1.00864 -0.00159 -0.00733 -0.02859 -0.03575 -1.04439 D37 -3.12845 -0.00021 -0.00250 -0.03135 -0.03392 3.12081 D38 -1.03950 -0.00031 -0.00146 -0.03396 -0.03549 -1.07499 D39 1.04101 -0.00012 0.00118 -0.03512 -0.03397 1.00703 D40 -1.04305 0.00184 -0.00079 0.00100 0.00011 -1.04294 D41 1.04590 0.00175 0.00025 -0.00161 -0.00146 1.04444 D42 3.12641 0.00193 0.00289 -0.00276 0.00006 3.12646 Item Value Threshold Converged? Maximum Force 0.023221 0.000450 NO RMS Force 0.004470 0.000300 NO Maximum Displacement 0.320507 0.001800 NO RMS Displacement 0.099092 0.001200 NO Predicted change in Energy=-2.669449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081218 -0.034030 -0.031813 2 6 0 0.058110 0.194255 1.465531 3 1 0 1.109191 0.246690 1.753553 4 1 0 -0.423171 1.131655 1.751571 5 1 0 -0.413492 -0.624021 2.014366 6 6 0 -1.544974 -0.113953 -0.465740 7 1 0 -1.658844 -0.256849 -1.540762 8 1 0 -2.027086 -0.959582 0.030372 9 1 0 -2.069788 0.801284 -0.182558 10 8 0 0.616421 1.067672 -0.628249 11 6 0 0.726608 1.151878 -2.055468 12 6 0 1.471378 2.454896 -2.302509 13 1 0 0.936706 3.296906 -1.860218 14 1 0 2.468281 2.410579 -1.859349 15 1 0 1.572070 2.630738 -3.375888 16 6 0 1.451746 -0.047521 -2.666104 17 1 0 0.938389 -0.991016 -2.478116 18 1 0 1.518800 0.079205 -3.749197 19 1 0 2.463528 -0.119305 -2.260609 20 1 0 -0.279776 1.223922 -2.479382 21 1 0 0.431464 -0.961190 -0.306099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521041 0.000000 3 H 2.164118 1.091090 0.000000 4 H 2.157826 1.091865 1.769548 0.000000 5 H 2.155306 1.092338 1.773337 1.775262 0.000000 6 C 1.528810 2.528770 3.478493 2.779649 2.773327 7 H 2.194420 3.491307 4.332214 3.780779 3.784793 8 H 2.155671 2.781917 3.776331 3.147752 2.579248 9 H 2.162148 2.759099 3.763244 2.561512 3.098594 10 O 1.433940 2.336340 2.567063 2.597767 3.302417 11 C 2.480754 3.709631 3.933748 3.976927 4.584451 12 C 3.709631 4.615837 4.632384 4.666460 5.627421 13 H 3.933748 4.632384 4.732115 4.425223 5.675307 14 H 3.976927 4.666460 4.425223 4.799468 5.702550 15 H 4.584451 5.627421 5.675307 5.702550 6.602330 16 C 3.047892 4.367045 4.442664 4.941824 5.071317 17 H 2.817768 4.210951 4.412268 4.924412 4.705811 18 H 4.048682 5.416664 5.520515 5.927677 6.119390 19 H 3.383864 4.446175 4.252255 5.098581 5.177585 20 H 2.759069 4.091054 4.560915 4.234388 4.860714 21 H 1.094395 2.147818 2.482026 3.056863 2.492427 6 7 8 9 10 6 C 0.000000 7 H 1.090440 0.000000 8 H 1.092542 1.760085 0.000000 9 H 1.092374 1.770096 1.774208 0.000000 10 O 2.468658 2.786372 3.395831 2.735931 0.000000 11 C 3.047892 2.817768 4.048682 3.383864 1.433940 12 C 4.367045 4.210951 5.416664 4.446175 2.336340 13 H 4.442664 4.412268 5.520515 4.252255 2.567063 14 H 4.941824 4.924412 5.927677 5.098581 2.597767 15 H 5.071317 4.705811 6.119390 5.177585 3.302417 16 C 3.718379 3.314511 4.495010 4.392001 2.468658 17 H 3.314511 2.857140 3.884268 4.187010 2.786372 18 H 4.495010 3.884268 5.285597 5.110800 3.395831 19 H 4.392001 4.187010 5.110800 5.071167 2.735931 20 H 2.728624 2.230587 3.757612 2.942476 2.062589 21 H 2.156293 2.527821 2.481468 3.062326 2.062589 11 12 13 14 15 11 C 0.000000 12 C 1.521041 0.000000 13 H 2.164118 1.091090 0.000000 14 H 2.157826 1.091865 1.769548 0.000000 15 H 2.155306 1.092338 1.773337 1.775262 0.000000 16 C 1.528810 2.528770 3.478493 2.779649 2.773327 17 H 2.194420 3.491307 4.332214 3.780779 3.784793 18 H 2.155671 2.781917 3.776331 3.147752 2.579248 19 H 2.162148 2.759099 3.763244 2.561512 3.098594 20 H 1.094395 2.147818 2.482026 3.056863 2.492427 21 H 2.759069 4.091054 4.560915 4.234388 4.860714 16 17 18 19 20 16 C 0.000000 17 H 1.090440 0.000000 18 H 1.092542 1.760085 0.000000 19 H 1.092374 1.770096 1.774208 0.000000 20 H 2.156293 2.527821 2.481468 3.062326 0.000000 21 H 2.728624 2.230587 3.757612 2.942476 3.162868 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -1.240377 -0.138153 2 6 0 0.052433 -2.307323 0.944642 3 1 0 0.931600 -2.174936 1.577111 4 1 0 -0.836386 -2.249262 1.576147 5 1 0 0.095856 -3.299773 0.490373 6 6 0 -1.221901 -1.401265 -1.042770 7 1 0 -1.282292 -0.629715 -1.810965 8 1 0 -1.175041 -2.367206 -1.551111 9 1 0 -2.136399 -1.365644 -0.446359 10 8 0 0.000000 -0.000000 0.581326 11 6 0 0.000000 1.240377 -0.138153 12 6 0 -0.052433 2.307323 0.944642 13 1 0 -0.931600 2.174936 1.577111 14 1 0 0.836386 2.249262 1.576147 15 1 0 -0.095856 3.299773 0.490373 16 6 0 1.221901 1.401265 -1.042770 17 1 0 1.282292 0.629715 -1.810965 18 1 0 1.175041 2.367206 -1.551111 19 1 0 2.136399 1.365644 -0.446359 20 1 0 -0.910676 1.292905 -0.742811 21 1 0 0.910676 -1.292905 -0.742811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1184102 1.5371914 1.4049848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9998720092 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 2.76D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999903 -0.000000 0.000000 0.013908 Ang= 1.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.395713516 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.001450168 0.006182164 -0.003279186 2 6 -0.001151713 -0.003717721 0.000769460 3 1 -0.000070402 -0.000069248 -0.000583566 4 1 -0.000226646 0.000046588 -0.000083013 5 1 0.000065813 0.000242736 0.001236754 6 6 0.001118422 -0.000287210 0.001951863 7 1 0.000617676 -0.000349649 -0.000601676 8 1 -0.000795414 0.000220151 0.000092349 9 1 -0.000685661 0.000107008 -0.000147604 10 8 0.000186028 0.000322210 0.000263083 11 6 0.001056672 -0.001840190 0.006824393 12 6 -0.001015891 -0.000036681 -0.003834916 13 1 -0.000268141 -0.000517126 0.000104793 14 1 0.000138862 -0.000198634 -0.000041132 15 1 0.000679280 0.001047803 -0.000183034 16 6 0.000008681 0.002239411 -0.000357898 17 1 -0.000897286 -0.000134651 0.000206247 18 1 0.000700914 -0.000383830 -0.000225992 19 1 0.000449308 -0.000516385 -0.000186651 20 1 -0.001222726 0.000234872 -0.002309473 21 1 -0.000137942 -0.002591618 0.000385199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824393 RMS 0.001623326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005327666 RMS 0.001005670 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-2.67D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9173D-01 Trust test= 1.08D+00 RLast= 2.31D-01 DXMaxT set to 6.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00241 0.00369 Eigenvalues --- 0.00391 0.04200 0.04421 0.04678 0.04869 Eigenvalues --- 0.05315 0.05328 0.05507 0.05521 0.05582 Eigenvalues --- 0.05584 0.05636 0.05642 0.07187 0.07455 Eigenvalues --- 0.15229 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16186 0.16338 0.17559 0.19608 Eigenvalues --- 0.20599 0.28061 0.28480 0.28519 0.28519 Eigenvalues --- 0.29838 0.32377 0.33852 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35034 0.35609 RFO step: Lambda=-1.29821844D-03 EMin= 2.36824207D-03 Quartic linear search produced a step of -0.02618. Iteration 1 RMS(Cart)= 0.15905887 RMS(Int)= 0.00557310 Iteration 2 RMS(Cart)= 0.01026702 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00003564 RMS(Int)= 0.00003767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003767 ClnCor: largest displacement from symmetrization is 9.05D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 0.00067 0.00020 0.00198 0.00218 2.87653 R2 2.88903 -0.00060 0.00048 -0.00424 -0.00376 2.88527 R3 2.70975 -0.00003 0.00179 -0.00733 -0.00554 2.70422 R4 2.06811 0.00203 -0.00028 0.00680 0.00652 2.07463 R5 2.06186 -0.00022 0.00001 -0.00071 -0.00070 2.06116 R6 2.06333 0.00012 -0.00004 0.00044 0.00040 2.06373 R7 2.06422 0.00041 -0.00007 0.00141 0.00133 2.06555 R8 2.06063 0.00057 -0.00016 0.00246 0.00230 2.06293 R9 2.06460 0.00022 -0.00004 0.00070 0.00066 2.06527 R10 2.06429 0.00038 -0.00006 0.00123 0.00117 2.06546 R11 2.70975 -0.00003 0.00179 -0.00733 -0.00554 2.70422 R12 2.87435 0.00067 0.00020 0.00198 0.00218 2.87653 R13 2.88903 -0.00060 0.00048 -0.00424 -0.00376 2.88527 R14 2.06811 0.00203 -0.00028 0.00680 0.00652 2.07463 R15 2.06186 -0.00022 0.00001 -0.00071 -0.00070 2.06116 R16 2.06333 0.00012 -0.00004 0.00044 0.00040 2.06373 R17 2.06422 0.00041 -0.00007 0.00141 0.00133 2.06555 R18 2.06063 0.00057 -0.00016 0.00246 0.00230 2.06293 R19 2.06460 0.00022 -0.00004 0.00070 0.00066 2.06527 R20 2.06429 0.00038 -0.00006 0.00123 0.00117 2.06546 A1 1.95515 -0.00088 -0.00082 -0.00044 -0.00134 1.95381 A2 1.82305 0.00256 0.00010 0.02182 0.02193 1.84498 A3 1.90812 -0.00102 -0.00045 -0.01285 -0.01342 1.89470 A4 1.96917 -0.00112 0.00059 -0.00492 -0.00438 1.96480 A5 1.91039 0.00029 0.00031 -0.01035 -0.01011 1.90028 A6 1.89519 0.00024 0.00023 0.00783 0.00812 1.90331 A7 1.93405 -0.00107 -0.00008 -0.00686 -0.00694 1.92710 A8 1.92449 -0.00039 -0.00009 -0.00267 -0.00278 1.92172 A9 1.92052 0.00196 -0.00033 0.01424 0.01392 1.93444 A10 1.89042 0.00044 0.00020 -0.00081 -0.00064 1.88978 A11 1.89576 -0.00033 0.00014 -0.00119 -0.00103 1.89473 A12 1.89779 -0.00063 0.00017 -0.00289 -0.00272 1.89507 A13 1.96780 -0.00132 -0.00013 -0.00861 -0.00872 1.95907 A14 1.91142 0.00103 -0.00005 0.00625 0.00619 1.91762 A15 1.92049 0.00090 -0.00020 0.00655 0.00635 1.92684 A16 1.87566 0.00003 0.00012 -0.00063 -0.00049 1.87516 A17 1.89146 0.00012 0.00017 -0.00017 0.00002 1.89148 A18 1.89523 -0.00080 0.00009 -0.00356 -0.00351 1.89172 A19 2.09035 -0.00533 0.00075 -0.02916 -0.02840 2.06195 A20 1.82305 0.00256 0.00010 0.02182 0.02193 1.84498 A21 1.96917 -0.00112 0.00059 -0.00492 -0.00438 1.96480 A22 1.89519 0.00024 0.00023 0.00783 0.00812 1.90331 A23 1.95515 -0.00088 -0.00082 -0.00044 -0.00134 1.95381 A24 1.90812 -0.00102 -0.00045 -0.01285 -0.01342 1.89470 A25 1.91039 0.00029 0.00031 -0.01035 -0.01011 1.90028 A26 1.93405 -0.00107 -0.00008 -0.00686 -0.00694 1.92710 A27 1.92449 -0.00039 -0.00009 -0.00267 -0.00278 1.92172 A28 1.92052 0.00196 -0.00033 0.01424 0.01392 1.93444 A29 1.89042 0.00044 0.00020 -0.00081 -0.00064 1.88978 A30 1.89576 -0.00033 0.00014 -0.00119 -0.00103 1.89473 A31 1.89779 -0.00063 0.00017 -0.00289 -0.00272 1.89507 A32 1.96780 -0.00132 -0.00013 -0.00861 -0.00872 1.95907 A33 1.91142 0.00103 -0.00005 0.00625 0.00619 1.91762 A34 1.92049 0.00090 -0.00020 0.00655 0.00635 1.92684 A35 1.87566 0.00003 0.00012 -0.00063 -0.00049 1.87516 A36 1.89146 0.00012 0.00017 -0.00017 0.00002 1.89148 A37 1.89523 -0.00080 0.00009 -0.00356 -0.00351 1.89172 D1 3.14025 -0.00002 -0.00033 0.00111 0.00077 3.14102 D2 -1.05006 -0.00042 -0.00019 -0.00606 -0.00625 -1.05631 D3 1.04331 -0.00020 -0.00025 -0.00228 -0.00251 1.04080 D4 -1.00600 -0.00023 -0.00001 0.00892 0.00895 -0.99705 D5 1.08687 -0.00063 0.00013 0.00175 0.00193 1.08880 D6 -3.10294 -0.00041 0.00008 0.00553 0.00567 -3.09727 D7 1.01952 0.00090 0.00010 0.02334 0.02337 1.04289 D8 3.11239 0.00050 0.00024 0.01616 0.01636 3.12874 D9 -1.07742 0.00072 0.00018 0.01995 0.02009 -1.05733 D10 3.12081 0.00134 0.00089 0.05969 0.06055 -3.10182 D11 -1.07499 0.00123 0.00093 0.05761 0.05850 -1.01649 D12 1.00703 0.00145 0.00089 0.06109 0.06198 1.06901 D13 1.06939 -0.00056 0.00093 0.03541 0.03637 1.10575 D14 -3.12641 -0.00067 0.00098 0.03333 0.03432 -3.09210 D15 -1.04439 -0.00046 0.00094 0.03682 0.03779 -1.00660 D16 -1.04294 -0.00033 -0.00000 0.03600 0.03600 -1.00694 D17 1.04444 -0.00044 0.00004 0.03392 0.03395 1.07839 D18 3.12646 -0.00023 -0.00000 0.03741 0.03742 -3.11930 D19 3.10599 -0.00052 -0.00141 -0.13410 -0.13545 2.97054 D20 -1.04946 -0.00055 -0.00202 -0.12309 -0.12507 -1.17453 D21 1.07149 -0.00075 -0.00105 -0.13392 -0.13506 0.93643 D22 3.10599 -0.00052 -0.00141 -0.13410 -0.13545 2.97054 D23 -1.04946 -0.00055 -0.00202 -0.12309 -0.12507 -1.17453 D24 1.07149 -0.00075 -0.00105 -0.13392 -0.13506 0.93643 D25 -1.00600 -0.00023 -0.00001 0.00892 0.00895 -0.99705 D26 1.08687 -0.00063 0.00013 0.00175 0.00193 1.08880 D27 -3.10294 -0.00041 0.00008 0.00553 0.00567 -3.09727 D28 3.14025 -0.00002 -0.00033 0.00111 0.00077 3.14102 D29 -1.05006 -0.00042 -0.00019 -0.00606 -0.00625 -1.05631 D30 1.04331 -0.00020 -0.00025 -0.00228 -0.00251 1.04080 D31 1.01952 0.00090 0.00010 0.02334 0.02337 1.04289 D32 3.11239 0.00050 0.00024 0.01616 0.01636 3.12874 D33 -1.07742 0.00072 0.00018 0.01995 0.02009 -1.05733 D34 1.06939 -0.00056 0.00093 0.03541 0.03637 1.10575 D35 -3.12641 -0.00067 0.00098 0.03333 0.03432 -3.09210 D36 -1.04439 -0.00046 0.00094 0.03682 0.03779 -1.00660 D37 3.12081 0.00134 0.00089 0.05969 0.06055 -3.10182 D38 -1.07499 0.00123 0.00093 0.05761 0.05850 -1.01649 D39 1.00703 0.00145 0.00089 0.06109 0.06198 1.06901 D40 -1.04294 -0.00033 -0.00000 0.03600 0.03600 -1.00694 D41 1.04444 -0.00044 0.00004 0.03392 0.03395 1.07839 D42 3.12646 -0.00023 -0.00000 0.03741 0.03742 -3.11930 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.423550 0.001800 NO RMS Displacement 0.160146 0.001200 NO Predicted change in Energy=-7.694455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134435 -0.018292 -0.061083 2 6 0 0.095614 0.074736 1.440748 3 1 0 1.161853 0.028797 1.665887 4 1 0 -0.294561 1.020629 1.822427 5 1 0 -0.405725 -0.744618 1.962341 6 6 0 -1.618244 0.041888 -0.415860 7 1 0 -1.791376 -0.064387 -1.488450 8 1 0 -2.152969 -0.769543 0.084202 9 1 0 -2.049743 0.991644 -0.089662 10 8 0 0.611742 1.059568 -0.634866 11 6 0 0.757375 1.097255 -2.057948 12 6 0 1.365688 2.456313 -2.374155 13 1 0 0.734471 3.255732 -1.984080 14 1 0 2.351842 2.542685 -1.912993 15 1 0 1.472741 2.592744 -3.453353 16 6 0 1.614082 -0.049097 -2.590026 17 1 0 1.162521 -1.024821 -2.400884 18 1 0 1.737817 0.050478 -3.671316 19 1 0 2.603861 -0.031884 -2.126697 20 1 0 -0.236347 1.042846 -2.521443 21 1 0 0.278139 -0.970460 -0.419454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522193 0.000000 3 H 2.159862 1.090717 0.000000 4 H 2.156990 1.092076 1.769005 0.000000 5 H 2.166885 1.093043 1.772952 1.774270 0.000000 6 C 1.526819 2.526932 3.473152 2.778489 2.782919 7 H 2.187454 3.487160 4.322047 3.792047 3.780305 8 H 2.158695 2.758469 3.758607 3.111241 2.565325 9 H 2.165454 2.790239 3.784624 2.595686 3.150892 10 O 1.431011 2.354667 2.580421 2.619387 3.322020 11 C 2.455044 3.704638 3.895145 4.021163 4.572529 12 C 3.704638 4.673166 4.717660 4.735917 5.673541 13 H 3.895145 4.717660 4.890605 4.532558 5.733855 14 H 4.021163 4.735917 4.532558 4.824258 5.781760 15 H 4.572529 5.673541 5.733855 5.781760 6.632976 16 C 3.074706 4.309086 4.280581 4.925137 5.028660 17 H 2.858298 4.135874 4.201040 4.913584 4.644959 18 H 4.067412 5.369415 5.368234 5.937420 6.079888 19 H 3.430045 4.362262 4.057925 5.010410 5.126971 20 H 2.681376 4.092236 4.529569 4.344317 4.829911 21 H 1.097848 2.141518 2.475502 3.052614 2.488297 6 7 8 9 10 6 C 0.000000 7 H 1.091658 0.000000 8 H 1.092892 1.761031 0.000000 9 H 1.092993 1.771598 1.772756 0.000000 10 O 2.460991 2.786908 3.392099 2.717603 0.000000 11 C 3.074706 2.858298 4.067412 3.430045 1.431011 12 C 4.309086 4.135874 5.369415 4.362262 2.354667 13 H 4.280581 4.201040 5.368234 4.057925 2.580421 14 H 4.925137 4.913584 5.937420 5.010410 2.619387 15 H 5.028660 4.644959 6.079888 5.126971 3.322020 16 C 3.896563 3.579224 4.675597 4.556158 2.460991 17 H 3.579224 3.237356 4.151300 4.441454 2.786908 18 H 4.675597 4.151300 5.469421 5.297135 3.392099 19 H 4.556158 4.441454 5.297135 5.182002 2.717603 20 H 2.710173 2.170519 3.707773 3.033906 2.068504 21 H 2.149681 2.499322 2.490848 3.062294 2.068504 11 12 13 14 15 11 C 0.000000 12 C 1.522193 0.000000 13 H 2.159862 1.090717 0.000000 14 H 2.156990 1.092076 1.769005 0.000000 15 H 2.166885 1.093043 1.772952 1.774270 0.000000 16 C 1.526819 2.526932 3.473152 2.778489 2.782919 17 H 2.187454 3.487160 4.322047 3.792047 3.780305 18 H 2.158695 2.758469 3.758607 3.111241 2.565325 19 H 2.165454 2.790239 3.784624 2.595686 3.150892 20 H 1.097848 2.141518 2.475502 3.052614 2.488297 21 H 2.681376 4.092236 4.529569 4.344317 4.829911 16 17 18 19 20 16 C 0.000000 17 H 1.091658 0.000000 18 H 1.092892 1.761031 0.000000 19 H 1.092993 1.771598 1.772756 0.000000 20 H 2.149681 2.499322 2.490848 3.062294 0.000000 21 H 2.710173 2.170519 3.707773 3.033906 2.955750 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -1.227522 -0.163934 2 6 0 0.249428 -2.323232 0.862846 3 1 0 1.183339 -2.139910 1.395638 4 1 0 -0.562573 -2.345608 1.592768 5 1 0 0.310696 -3.301902 0.379947 6 6 0 -1.300586 -1.450613 -0.931974 7 1 0 -1.464539 -0.689379 -1.697062 8 1 0 -1.273106 -2.420298 -1.435331 9 1 0 -2.153245 -1.441119 -0.248223 10 8 0 -0.000000 0.000000 0.571580 11 6 0 0.000000 1.227522 -0.163934 12 6 0 -0.249428 2.323232 0.862846 13 1 0 -1.183339 2.139910 1.395638 14 1 0 0.562573 2.345608 1.592768 15 1 0 -0.310696 3.301902 0.379947 16 6 0 1.300586 1.450613 -0.931974 17 1 0 1.464539 0.689379 -1.697062 18 1 0 1.273106 2.420298 -1.435331 19 1 0 2.153245 1.441119 -0.248223 20 1 0 -0.835821 1.218818 -0.875691 21 1 0 0.835821 -1.218818 -0.875691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1214921 1.4754131 1.4400799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5550022456 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.34D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999786 -0.000000 -0.000000 -0.020706 Ang= -2.37 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.396489592 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.001242376 -0.000563274 -0.000483656 2 6 -0.000107934 -0.000498449 -0.000000881 3 1 0.000210668 0.000075200 0.000038741 4 1 -0.000077033 0.000217594 0.000377510 5 1 0.000035486 0.000372291 -0.000388286 6 6 -0.000687735 0.000113404 0.000026461 7 1 -0.000109555 -0.000002039 0.000169335 8 1 -0.000199407 0.000089687 -0.000136561 9 1 0.000050662 -0.000006724 -0.000001286 10 8 0.000307987 0.000533450 0.000435560 11 6 -0.001381455 0.000322383 0.000286969 12 6 -0.000216239 -0.000063035 -0.000457569 13 1 -0.000078765 0.000153261 0.000147797 14 1 0.000354943 0.000263760 0.000015514 15 1 0.000008245 -0.000296547 0.000450131 16 6 0.000536438 -0.000375459 -0.000240428 17 1 0.000151685 0.000075010 -0.000109755 18 1 0.000120343 -0.000226629 0.000024748 19 1 -0.000038263 0.000028200 0.000018821 20 1 0.000221143 0.000044190 -0.000470244 21 1 -0.000343591 -0.000256276 0.000297077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381455 RMS 0.000358374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914423 RMS 0.000250322 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.76D-04 DEPred=-7.69D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 1.1633D+00 1.1549D+00 Trust test= 1.01D+00 RLast= 3.85D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00260 0.00296 Eigenvalues --- 0.00369 0.04245 0.04665 0.04702 0.04786 Eigenvalues --- 0.05345 0.05364 0.05494 0.05495 0.05580 Eigenvalues --- 0.05583 0.05587 0.05624 0.07075 0.07378 Eigenvalues --- 0.15129 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16081 0.16484 0.16514 0.17755 0.19706 Eigenvalues --- 0.20754 0.27771 0.28437 0.28519 0.28519 Eigenvalues --- 0.29346 0.32377 0.34224 0.34780 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.35241 0.37350 RFO step: Lambda=-4.78954280D-04 EMin= 2.36824207D-03 Quartic linear search produced a step of 0.50047. Iteration 1 RMS(Cart)= 0.21211264 RMS(Int)= 0.01037746 Iteration 2 RMS(Cart)= 0.02138768 RMS(Int)= 0.00006399 Iteration 3 RMS(Cart)= 0.00018029 RMS(Int)= 0.00002545 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002545 ClnCor: largest displacement from symmetrization is 5.60D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87653 0.00005 0.00109 0.00057 0.00166 2.87819 R2 2.88527 0.00091 -0.00188 0.00453 0.00265 2.88792 R3 2.70422 0.00030 -0.00277 0.00098 -0.00179 2.70242 R4 2.07463 -0.00000 0.00327 -0.00130 0.00196 2.07660 R5 2.06116 0.00021 -0.00035 0.00093 0.00058 2.06174 R6 2.06373 0.00035 0.00020 0.00129 0.00149 2.06521 R7 2.06555 -0.00048 0.00067 -0.00231 -0.00164 2.06391 R8 2.06293 -0.00015 0.00115 -0.00059 0.00056 2.06350 R9 2.06527 -0.00003 0.00033 -0.00042 -0.00009 2.06517 R10 2.06546 -0.00003 0.00058 -0.00047 0.00011 2.06557 R11 2.70422 0.00030 -0.00277 0.00098 -0.00179 2.70242 R12 2.87653 0.00005 0.00109 0.00057 0.00166 2.87819 R13 2.88527 0.00091 -0.00188 0.00453 0.00265 2.88792 R14 2.07463 -0.00000 0.00327 -0.00130 0.00196 2.07660 R15 2.06116 0.00021 -0.00035 0.00093 0.00058 2.06174 R16 2.06373 0.00035 0.00020 0.00129 0.00149 2.06521 R17 2.06555 -0.00048 0.00067 -0.00231 -0.00164 2.06391 R18 2.06293 -0.00015 0.00115 -0.00059 0.00056 2.06350 R19 2.06527 -0.00003 0.00033 -0.00042 -0.00009 2.06517 R20 2.06546 -0.00003 0.00058 -0.00047 0.00011 2.06557 A1 1.95381 -0.00006 -0.00067 -0.00097 -0.00168 1.95214 A2 1.84498 0.00004 0.01098 -0.00481 0.00615 1.85113 A3 1.89470 -0.00017 -0.00671 0.00415 -0.00264 1.89206 A4 1.96480 -0.00024 -0.00219 -0.00823 -0.01043 1.95437 A5 1.90028 0.00011 -0.00506 0.00414 -0.00096 1.89932 A6 1.90331 0.00033 0.00406 0.00610 0.01018 1.91350 A7 1.92710 0.00001 -0.00348 0.00199 -0.00149 1.92562 A8 1.92172 0.00043 -0.00139 0.00450 0.00310 1.92482 A9 1.93444 -0.00036 0.00697 -0.00731 -0.00034 1.93410 A10 1.88978 -0.00016 -0.00032 -0.00034 -0.00068 1.88910 A11 1.89473 0.00017 -0.00051 0.00193 0.00143 1.89616 A12 1.89507 -0.00009 -0.00136 -0.00070 -0.00207 1.89300 A13 1.95907 0.00014 -0.00436 0.00167 -0.00269 1.95638 A14 1.91762 0.00036 0.00310 0.00149 0.00458 1.92220 A15 1.92684 -0.00016 0.00318 -0.00339 -0.00022 1.92662 A16 1.87516 -0.00022 -0.00025 0.00011 -0.00012 1.87504 A17 1.89148 -0.00003 0.00001 -0.00060 -0.00058 1.89089 A18 1.89172 -0.00010 -0.00175 0.00079 -0.00099 1.89074 A19 2.06195 0.00007 -0.01421 -0.00490 -0.01912 2.04284 A20 1.84498 0.00004 0.01098 -0.00481 0.00615 1.85113 A21 1.96480 -0.00024 -0.00219 -0.00823 -0.01043 1.95437 A22 1.90331 0.00033 0.00406 0.00610 0.01018 1.91350 A23 1.95381 -0.00006 -0.00067 -0.00097 -0.00168 1.95214 A24 1.89470 -0.00017 -0.00671 0.00415 -0.00264 1.89206 A25 1.90028 0.00011 -0.00506 0.00414 -0.00096 1.89932 A26 1.92710 0.00001 -0.00348 0.00199 -0.00149 1.92562 A27 1.92172 0.00043 -0.00139 0.00450 0.00310 1.92482 A28 1.93444 -0.00036 0.00697 -0.00731 -0.00034 1.93410 A29 1.88978 -0.00016 -0.00032 -0.00034 -0.00068 1.88910 A30 1.89473 0.00017 -0.00051 0.00193 0.00143 1.89616 A31 1.89507 -0.00009 -0.00136 -0.00070 -0.00207 1.89300 A32 1.95907 0.00014 -0.00436 0.00167 -0.00269 1.95638 A33 1.91762 0.00036 0.00310 0.00149 0.00458 1.92220 A34 1.92684 -0.00016 0.00318 -0.00339 -0.00022 1.92662 A35 1.87516 -0.00022 -0.00025 0.00011 -0.00012 1.87504 A36 1.89148 -0.00003 0.00001 -0.00060 -0.00058 1.89089 A37 1.89172 -0.00010 -0.00175 0.00079 -0.00099 1.89074 D1 3.14102 0.00006 0.00039 0.00295 0.00333 -3.13883 D2 -1.05631 0.00014 -0.00313 0.00664 0.00352 -1.05279 D3 1.04080 0.00008 -0.00126 0.00399 0.00275 1.04354 D4 -0.99705 -0.00024 0.00448 -0.01095 -0.00645 -1.00350 D5 1.08880 -0.00017 0.00097 -0.00726 -0.00627 1.08253 D6 -3.09727 -0.00023 0.00284 -0.00991 -0.00704 -3.10432 D7 1.04289 0.00007 0.01170 -0.00435 0.00731 1.05020 D8 3.12874 0.00015 0.00819 -0.00066 0.00749 3.13623 D9 -1.05733 0.00009 0.01005 -0.00331 0.00672 -1.05062 D10 -3.10182 -0.00003 0.03031 -0.01212 0.01819 -3.08363 D11 -1.01649 0.00002 0.02928 -0.00990 0.01937 -0.99711 D12 1.06901 0.00003 0.03102 -0.01011 0.02091 1.08992 D13 1.10575 0.00013 0.01820 0.00042 0.01863 1.12438 D14 -3.09210 0.00018 0.01717 0.00264 0.01981 -3.07228 D15 -1.00660 0.00019 0.01891 0.00243 0.02135 -0.98525 D16 -1.00694 -0.00020 0.01802 -0.00480 0.01321 -0.99373 D17 1.07839 -0.00015 0.01699 -0.00258 0.01440 1.09279 D18 -3.11930 -0.00015 0.01873 -0.00279 0.01594 -3.10336 D19 2.97054 -0.00036 -0.06779 -0.11336 -0.18108 2.78946 D20 -1.17453 -0.00055 -0.06259 -0.12272 -0.18529 -1.35982 D21 0.93643 -0.00034 -0.06760 -0.11863 -0.18632 0.75010 D22 2.97054 -0.00036 -0.06779 -0.11336 -0.18108 2.78946 D23 -1.17453 -0.00055 -0.06259 -0.12272 -0.18529 -1.35982 D24 0.93643 -0.00034 -0.06760 -0.11863 -0.18632 0.75010 D25 -0.99705 -0.00024 0.00448 -0.01095 -0.00645 -1.00350 D26 1.08880 -0.00017 0.00097 -0.00726 -0.00627 1.08253 D27 -3.09727 -0.00023 0.00284 -0.00991 -0.00704 -3.10432 D28 3.14102 0.00006 0.00039 0.00295 0.00333 -3.13883 D29 -1.05631 0.00014 -0.00313 0.00664 0.00352 -1.05279 D30 1.04080 0.00008 -0.00126 0.00399 0.00275 1.04354 D31 1.04289 0.00007 0.01170 -0.00435 0.00731 1.05020 D32 3.12874 0.00015 0.00819 -0.00066 0.00749 3.13623 D33 -1.05733 0.00009 0.01005 -0.00331 0.00672 -1.05062 D34 1.10575 0.00013 0.01820 0.00042 0.01863 1.12438 D35 -3.09210 0.00018 0.01717 0.00264 0.01981 -3.07228 D36 -1.00660 0.00019 0.01891 0.00243 0.02135 -0.98525 D37 -3.10182 -0.00003 0.03031 -0.01212 0.01819 -3.08363 D38 -1.01649 0.00002 0.02928 -0.00990 0.01937 -0.99711 D39 1.06901 0.00003 0.03102 -0.01011 0.02091 1.08992 D40 -1.00694 -0.00020 0.01802 -0.00480 0.01321 -0.99373 D41 1.07839 -0.00015 0.01699 -0.00258 0.01440 1.09279 D42 -3.11930 -0.00015 0.01873 -0.00279 0.01594 -3.10336 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.655036 0.001800 NO RMS Displacement 0.221858 0.001200 NO Predicted change in Energy=-1.823785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217180 -0.008790 -0.105475 2 6 0 0.133835 -0.074575 1.375135 3 1 0 1.201646 -0.257792 1.503759 4 1 0 -0.112469 0.870659 1.865257 5 1 0 -0.419891 -0.875362 1.870079 6 6 0 -1.706959 0.250965 -0.325806 7 1 0 -1.973338 0.241192 -1.384727 8 1 0 -2.300703 -0.522110 0.168287 9 1 0 -1.990110 1.220886 0.091140 10 8 0 0.594804 1.030231 -0.658820 11 6 0 0.797097 1.013236 -2.074399 12 6 0 1.223073 2.424808 -2.456178 13 1 0 0.466052 3.146330 -2.145278 14 1 0 2.164052 2.682787 -1.963881 15 1 0 1.363207 2.509234 -3.536028 16 6 0 1.836388 -0.026788 -2.491155 17 1 0 1.509151 -1.045187 -2.271733 18 1 0 2.018800 0.033840 -3.566959 19 1 0 2.781689 0.150170 -1.971678 20 1 0 -0.152111 0.788432 -2.580385 21 1 0 0.047310 -0.969952 -0.567825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523072 0.000000 3 H 2.159793 1.091024 0.000000 4 H 2.160598 1.092864 1.769458 0.000000 5 H 2.166761 1.092172 1.773405 1.772885 0.000000 6 C 1.528221 2.527390 3.473633 2.779780 2.783355 7 H 2.187022 3.486649 4.321210 3.797560 3.775400 8 H 2.163217 2.753859 3.757632 3.099658 2.560924 9 H 2.166573 2.799643 3.790684 2.606854 3.166143 10 O 1.430061 2.360098 2.589210 2.626150 3.325089 11 C 2.439253 3.677300 3.818689 4.045804 4.539467 12 C 3.677300 4.702373 4.783085 4.782662 5.683920 13 H 3.818689 4.783085 5.044265 4.647339 5.751694 14 H 4.045804 4.782662 4.647339 4.809226 5.834075 15 H 4.539467 5.683920 5.751694 5.834075 6.622757 16 C 3.147845 4.224828 4.051616 4.856107 4.983094 17 H 2.957534 4.016619 3.868965 4.838885 4.572160 18 H 4.121079 5.290476 5.144411 5.895044 6.027871 19 H 3.535703 4.273500 3.839483 4.859766 5.104990 20 H 2.600957 4.058656 4.428033 4.446580 4.758838 21 H 1.098888 2.141094 2.476111 3.055040 2.484069 6 7 8 9 10 6 C 0.000000 7 H 1.091955 0.000000 8 H 1.092842 1.761150 0.000000 9 H 1.093053 1.771514 1.772133 0.000000 10 O 2.452808 2.782962 3.387895 2.698253 0.000000 11 C 3.147845 2.957534 4.121079 3.535703 1.430061 12 C 4.224828 4.016619 5.290476 4.273500 2.360098 13 H 4.051616 3.868965 5.144411 3.839483 2.589210 14 H 4.856107 4.838885 5.895044 4.859766 2.626150 15 H 4.983094 4.572160 6.027871 5.104990 3.325089 16 C 4.161873 3.976180 4.943025 4.781947 2.452808 17 H 3.976180 3.816973 4.554371 4.791981 2.782962 18 H 4.943025 4.554371 5.737530 5.555368 3.387895 19 H 4.781947 4.791981 5.555368 5.307703 2.698253 20 H 2.790977 2.246317 3.726818 3.271437 2.075756 21 H 2.150970 2.493435 2.501118 3.063508 2.075756 11 12 13 14 15 11 C 0.000000 12 C 1.523072 0.000000 13 H 2.159793 1.091024 0.000000 14 H 2.160598 1.092864 1.769458 0.000000 15 H 2.166761 1.092172 1.773405 1.772885 0.000000 16 C 1.528221 2.527390 3.473633 2.779780 2.783355 17 H 2.187022 3.486649 4.321210 3.797560 3.775400 18 H 2.163217 2.753859 3.757632 3.099658 2.560924 19 H 2.166573 2.799643 3.790684 2.606854 3.166143 20 H 1.098888 2.141094 2.476111 3.055040 2.484069 21 H 2.600957 4.058656 4.428033 4.446580 4.758838 16 17 18 19 20 16 C 0.000000 17 H 1.091955 0.000000 18 H 1.092842 1.761150 0.000000 19 H 1.093053 1.771514 1.772133 0.000000 20 H 2.150970 2.493435 2.501118 3.063508 0.000000 21 H 2.790977 2.246317 3.726818 3.271437 2.679940 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -1.219626 -0.208699 2 6 0 0.504805 -2.296356 0.742917 3 1 0 1.492761 -2.032934 1.123556 4 1 0 -0.173494 -2.398346 1.593717 5 1 0 0.571803 -3.261636 0.236373 6 6 0 -1.385749 -1.552416 -0.760432 7 1 0 -1.726879 -0.812533 -1.487459 8 1 0 -1.367161 -2.522039 -1.264208 9 1 0 -2.117053 -1.600317 0.050534 10 8 0 0.000000 -0.000000 0.538018 11 6 0 -0.000000 1.219626 -0.208699 12 6 0 -0.504805 2.296356 0.742917 13 1 0 -1.492761 2.032934 1.123556 14 1 0 0.173494 2.398346 1.593717 15 1 0 -0.571803 3.261636 0.236373 16 6 0 1.385749 1.552416 -0.760432 17 1 0 1.726879 0.812533 -1.487459 18 1 0 1.367161 2.522039 -1.264208 19 1 0 2.117053 1.600317 0.050534 20 1 0 -0.705566 1.139165 -1.047303 21 1 0 0.705566 -1.139165 -1.047303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0931387 1.4949676 1.4013985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9080869674 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.72D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999559 0.000000 0.000000 -0.029707 Ang= -3.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.396905547 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000348708 -0.001116999 0.001811706 2 6 0.000101082 -0.000136906 -0.000060873 3 1 0.000008159 0.000004810 0.000160552 4 1 0.000082632 -0.000065347 -0.000101610 5 1 -0.000187279 -0.000008157 0.000059054 6 6 -0.000406132 0.000435232 -0.000481978 7 1 0.000209689 0.000431706 -0.000045809 8 1 -0.000175160 -0.000198909 -0.000170171 9 1 0.000411637 -0.000225918 0.000084050 10 8 -0.000569943 -0.000987170 -0.000806021 11 6 -0.000023325 0.001680579 -0.001351546 12 6 -0.000175126 0.000008657 -0.000043841 13 1 0.000073022 0.000135801 -0.000045744 14 1 -0.000140716 -0.000035257 0.000019468 15 1 0.000147982 -0.000059908 -0.000114629 16 6 0.000294830 -0.000628014 0.000324573 17 1 0.000087858 0.000083661 0.000466604 18 1 -0.000078286 -0.000240073 -0.000188256 19 1 -0.000365237 0.000306285 -0.000018430 20 1 0.000085169 -0.000120026 0.000841130 21 1 0.000270436 0.000735952 -0.000338228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811706 RMS 0.000491828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457431 RMS 0.000427216 Search for a local minimum. Step number 5 out of a maximum of 109 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 4 5 DE= -4.16D-04 DEPred=-1.82D-04 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.9423D+00 1.3790D+00 Trust test= 2.28D+00 RLast= 4.60D-01 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00066 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00371 0.04285 0.04704 0.04764 0.05289 Eigenvalues --- 0.05359 0.05473 0.05496 0.05558 0.05564 Eigenvalues --- 0.05570 0.05597 0.05808 0.07016 0.07597 Eigenvalues --- 0.15097 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16036 Eigenvalues --- 0.16146 0.16470 0.16551 0.19352 0.19655 Eigenvalues --- 0.20981 0.27675 0.28437 0.28519 0.28519 Eigenvalues --- 0.29899 0.32377 0.34220 0.34791 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34966 Eigenvalues --- 0.35285 0.39915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.79964588D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.90965 -1.90965 Iteration 1 RMS(Cart)= 0.23851785 RMS(Int)= 0.05516779 Iteration 2 RMS(Cart)= 0.23680825 RMS(Int)= 0.01335854 Iteration 3 RMS(Cart)= 0.02905220 RMS(Int)= 0.00014725 Iteration 4 RMS(Cart)= 0.00034823 RMS(Int)= 0.00006597 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006597 ClnCor: largest displacement from symmetrization is 7.20D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 0.00007 0.00317 -0.00032 0.00285 2.88104 R2 2.88792 0.00013 0.00506 -0.00094 0.00412 2.89204 R3 2.70242 0.00008 -0.00343 -0.00020 -0.00363 2.69879 R4 2.07660 -0.00044 0.00375 -0.00161 0.00214 2.07874 R5 2.06174 0.00003 0.00111 -0.00021 0.00090 2.06264 R6 2.06521 -0.00012 0.00284 -0.00104 0.00180 2.06702 R7 2.06391 0.00013 -0.00314 0.00151 -0.00163 2.06228 R8 2.06350 -0.00001 0.00107 0.00002 0.00109 2.06459 R9 2.06517 0.00016 -0.00018 0.00094 0.00076 2.06594 R10 2.06557 -0.00027 0.00022 -0.00104 -0.00083 2.06474 R11 2.70242 0.00008 -0.00343 -0.00020 -0.00363 2.69879 R12 2.87819 0.00007 0.00317 -0.00032 0.00285 2.88104 R13 2.88792 0.00013 0.00506 -0.00094 0.00412 2.89204 R14 2.07660 -0.00044 0.00375 -0.00161 0.00214 2.07874 R15 2.06174 0.00003 0.00111 -0.00021 0.00090 2.06264 R16 2.06521 -0.00012 0.00284 -0.00104 0.00180 2.06702 R17 2.06391 0.00013 -0.00314 0.00151 -0.00163 2.06228 R18 2.06350 -0.00001 0.00107 0.00002 0.00109 2.06459 R19 2.06517 0.00016 -0.00018 0.00094 0.00076 2.06594 R20 2.06557 -0.00027 0.00022 -0.00104 -0.00083 2.06474 A1 1.95214 0.00025 -0.00320 0.00545 0.00239 1.95453 A2 1.85113 0.00120 0.01174 0.01273 0.02442 1.87555 A3 1.89206 -0.00012 -0.00505 0.00475 -0.00043 1.89162 A4 1.95437 -0.00139 -0.01992 -0.01022 -0.03015 1.92422 A5 1.89932 0.00036 -0.00183 0.00159 -0.00027 1.89905 A6 1.91350 -0.00028 0.01945 -0.01419 0.00502 1.91852 A7 1.92562 0.00027 -0.00284 0.00279 -0.00006 1.92556 A8 1.92482 -0.00011 0.00593 -0.00332 0.00261 1.92743 A9 1.93410 -0.00007 -0.00065 0.00214 0.00149 1.93559 A10 1.88910 -0.00009 -0.00130 -0.00097 -0.00226 1.88684 A11 1.89616 -0.00003 0.00273 -0.00007 0.00265 1.89881 A12 1.89300 0.00002 -0.00394 -0.00066 -0.00460 1.88840 A13 1.95638 -0.00014 -0.00514 -0.00139 -0.00656 1.94982 A14 1.92220 0.00035 0.00875 0.00457 0.01334 1.93553 A15 1.92662 -0.00059 -0.00043 -0.00581 -0.00627 1.92034 A16 1.87504 0.00005 -0.00024 0.00220 0.00197 1.87701 A17 1.89089 0.00018 -0.00112 -0.00119 -0.00238 1.88851 A18 1.89074 0.00018 -0.00189 0.00188 -0.00000 1.89073 A19 2.04284 -0.00146 -0.03650 -0.00273 -0.03923 2.00360 A20 1.85113 0.00120 0.01174 0.01273 0.02442 1.87555 A21 1.95437 -0.00139 -0.01992 -0.01022 -0.03015 1.92422 A22 1.91350 -0.00028 0.01945 -0.01419 0.00502 1.91852 A23 1.95214 0.00025 -0.00320 0.00545 0.00239 1.95453 A24 1.89206 -0.00012 -0.00505 0.00475 -0.00043 1.89162 A25 1.89932 0.00036 -0.00183 0.00159 -0.00027 1.89905 A26 1.92562 0.00027 -0.00284 0.00279 -0.00006 1.92556 A27 1.92482 -0.00011 0.00593 -0.00332 0.00261 1.92743 A28 1.93410 -0.00007 -0.00065 0.00214 0.00149 1.93559 A29 1.88910 -0.00009 -0.00130 -0.00097 -0.00226 1.88684 A30 1.89616 -0.00003 0.00273 -0.00007 0.00265 1.89881 A31 1.89300 0.00002 -0.00394 -0.00066 -0.00460 1.88840 A32 1.95638 -0.00014 -0.00514 -0.00139 -0.00656 1.94982 A33 1.92220 0.00035 0.00875 0.00457 0.01334 1.93553 A34 1.92662 -0.00059 -0.00043 -0.00581 -0.00627 1.92034 A35 1.87504 0.00005 -0.00024 0.00220 0.00197 1.87701 A36 1.89089 0.00018 -0.00112 -0.00119 -0.00238 1.88851 A37 1.89074 0.00018 -0.00189 0.00188 -0.00000 1.89073 D1 -3.13883 0.00042 0.00637 -0.01714 -0.01076 3.13359 D2 -1.05279 0.00041 0.00672 -0.01867 -0.01195 -1.06474 D3 1.04354 0.00032 0.00524 -0.02027 -0.01502 1.02852 D4 -1.00350 -0.00035 -0.01233 -0.01811 -0.03045 -1.03395 D5 1.08253 -0.00036 -0.01197 -0.01965 -0.03163 1.05090 D6 -3.10432 -0.00045 -0.01345 -0.02125 -0.03471 -3.13903 D7 1.05020 -0.00011 0.01395 -0.02558 -0.01162 1.03858 D8 3.13623 -0.00011 0.01431 -0.02711 -0.01280 3.12343 D9 -1.05062 -0.00020 0.01283 -0.02871 -0.01588 -1.06649 D10 -3.08363 -0.00016 0.03473 -0.07879 -0.04402 -3.12766 D11 -0.99711 0.00005 0.03699 -0.07385 -0.03683 -1.03395 D12 1.08992 0.00012 0.03993 -0.07229 -0.03236 1.05756 D13 1.12438 -0.00092 0.03557 -0.09179 -0.05617 1.06822 D14 -3.07228 -0.00071 0.03784 -0.08684 -0.04898 -3.12126 D15 -0.98525 -0.00064 0.04078 -0.08529 -0.04450 -1.02975 D16 -0.99373 0.00008 0.02523 -0.06845 -0.04325 -1.03699 D17 1.09279 0.00029 0.02749 -0.06350 -0.03606 1.05672 D18 -3.10336 0.00036 0.03043 -0.06195 -0.03159 -3.13495 D19 2.78946 -0.00013 -0.34580 -0.04979 -0.39534 2.39411 D20 -1.35982 0.00014 -0.35383 -0.04077 -0.39470 -1.75452 D21 0.75010 -0.00051 -0.35581 -0.05517 -0.41114 0.33897 D22 2.78946 -0.00013 -0.34580 -0.04979 -0.39534 2.39411 D23 -1.35982 0.00014 -0.35383 -0.04077 -0.39470 -1.75452 D24 0.75010 -0.00051 -0.35581 -0.05517 -0.41114 0.33897 D25 -1.00350 -0.00035 -0.01233 -0.01811 -0.03045 -1.03395 D26 1.08253 -0.00036 -0.01197 -0.01965 -0.03163 1.05090 D27 -3.10432 -0.00045 -0.01345 -0.02125 -0.03471 -3.13903 D28 -3.13883 0.00042 0.00637 -0.01714 -0.01076 3.13359 D29 -1.05279 0.00041 0.00672 -0.01867 -0.01195 -1.06474 D30 1.04354 0.00032 0.00524 -0.02027 -0.01502 1.02852 D31 1.05020 -0.00011 0.01395 -0.02558 -0.01162 1.03858 D32 3.13623 -0.00011 0.01431 -0.02711 -0.01280 3.12343 D33 -1.05062 -0.00020 0.01283 -0.02871 -0.01588 -1.06649 D34 1.12438 -0.00092 0.03557 -0.09179 -0.05617 1.06822 D35 -3.07228 -0.00071 0.03784 -0.08684 -0.04898 -3.12126 D36 -0.98525 -0.00064 0.04078 -0.08529 -0.04450 -1.02975 D37 -3.08363 -0.00016 0.03473 -0.07879 -0.04402 -3.12766 D38 -0.99711 0.00005 0.03699 -0.07385 -0.03683 -1.03395 D39 1.08992 0.00012 0.03993 -0.07229 -0.03236 1.05756 D40 -0.99373 0.00008 0.02523 -0.06845 -0.04325 -1.03699 D41 1.09279 0.00029 0.02749 -0.06350 -0.03606 1.05672 D42 -3.10336 0.00036 0.03043 -0.06195 -0.03159 -3.13495 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 1.465175 0.001800 NO RMS Displacement 0.484603 0.001200 NO Predicted change in Energy=-4.832819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373219 0.051398 -0.190281 2 6 0 0.123264 -0.424126 1.170501 3 1 0 1.109781 -0.881446 1.075546 4 1 0 0.204412 0.418505 1.863195 5 1 0 -0.563001 -1.154919 1.601707 6 6 0 -1.761212 0.690083 -0.102608 7 1 0 -2.118595 1.016529 -1.082067 8 1 0 -2.492189 -0.018703 0.295488 9 1 0 -1.731659 1.560332 0.557395 10 8 0 0.575469 0.996742 -0.686163 11 6 0 0.895895 0.853903 -2.070544 12 6 0 0.931841 2.251621 -2.678357 13 1 0 -0.034633 2.743657 -2.555057 14 1 0 1.690774 2.864054 -2.182997 15 1 0 1.170700 2.207484 -3.742291 16 6 0 2.231298 0.124130 -2.232590 17 1 0 2.196305 -0.881930 -1.808033 18 1 0 2.497062 0.027143 -3.288596 19 1 0 3.025162 0.680082 -1.728105 20 1 0 0.111167 0.274560 -2.579085 21 1 0 -0.424280 -0.816887 -0.863723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524580 0.000000 3 H 2.161436 1.091501 0.000000 4 H 2.164529 1.093818 1.769168 0.000000 5 H 2.168510 1.091310 1.774777 1.770017 0.000000 6 C 1.530402 2.532492 3.478556 2.793173 2.782882 7 H 2.184742 3.489338 4.322039 3.798495 3.786516 8 H 2.175068 2.787582 3.785103 3.149685 2.592096 9 H 2.163622 2.784728 3.782134 2.599472 3.135113 10 O 1.428141 2.381293 2.629962 2.640316 3.340676 11 C 2.406254 3.568570 3.599315 4.017714 4.432739 12 C 3.568570 4.756798 4.892808 4.951279 5.670804 13 H 3.599315 4.892808 5.256647 4.998443 5.723352 14 H 4.017714 4.951279 4.998443 4.955971 5.962855 15 H 4.432739 5.670804 5.723352 5.962855 6.547503 16 C 3.310563 4.040472 3.634934 4.579342 4.913848 17 H 3.176583 3.657697 3.081488 4.374550 4.394841 18 H 4.223584 5.071697 4.668600 5.652465 5.888661 19 H 3.782742 4.247611 3.737314 4.574110 5.227790 20 H 2.447615 3.814145 3.961050 4.445590 4.469557 21 H 1.100023 2.142926 2.473515 3.059007 2.492359 6 7 8 9 10 6 C 0.000000 7 H 1.092534 0.000000 8 H 1.093246 1.763218 0.000000 9 H 1.092616 1.770106 1.772104 0.000000 10 O 2.427891 2.723070 3.377173 2.680841 0.000000 11 C 3.310563 3.176583 4.223584 3.782742 1.428141 12 C 4.040472 3.657697 5.071697 4.247611 2.381293 13 H 3.634934 3.081488 4.668600 3.737314 2.629962 14 H 4.579342 4.374550 5.652465 4.574110 2.640316 15 H 4.913848 4.394841 5.888661 5.227790 3.340676 16 C 4.560401 4.587117 5.359376 5.054870 2.427891 17 H 4.587117 4.769648 5.210753 5.195074 2.723070 18 H 5.359376 5.210753 6.143321 5.918141 3.377173 19 H 5.054870 5.195074 5.918141 5.350298 2.680841 20 H 3.132316 2.786292 3.889298 3.858332 2.078528 21 H 2.153518 2.505951 2.501423 3.062676 2.078528 11 12 13 14 15 11 C 0.000000 12 C 1.524580 0.000000 13 H 2.161436 1.091501 0.000000 14 H 2.164529 1.093818 1.769168 0.000000 15 H 2.168510 1.091310 1.774777 1.770017 0.000000 16 C 1.530402 2.532492 3.478556 2.793173 2.782882 17 H 2.184742 3.489338 4.322039 3.798495 3.786516 18 H 2.175068 2.787582 3.785103 3.149685 2.592096 19 H 2.163622 2.784728 3.782134 2.599472 3.135113 20 H 1.100023 2.142926 2.473515 3.059007 2.492359 21 H 2.447615 3.814145 3.961050 4.445590 4.469557 16 17 18 19 20 16 C 0.000000 17 H 1.092534 0.000000 18 H 1.093246 1.763218 0.000000 19 H 1.092616 1.770106 1.772104 0.000000 20 H 2.153518 2.505951 2.501423 3.062676 0.000000 21 H 3.132316 2.786292 3.889298 3.858332 2.102482 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.500110 -1.094260 -0.269206 2 6 0 -0.000000 -2.378399 0.382884 3 1 0 1.091150 -2.391125 0.407432 4 1 0 -0.364069 -2.451095 1.411770 5 1 0 -0.349590 -3.255032 -0.165074 6 6 0 -2.028257 -1.041867 -0.333615 7 1 0 -2.381468 -0.126479 -0.814175 8 1 0 -2.423756 -1.886931 -0.903382 9 1 0 -2.446858 -1.081346 0.674861 10 8 0 0.000000 -0.000000 0.500256 11 6 0 0.500110 1.094260 -0.269206 12 6 0 0.000000 2.378399 0.382884 13 1 0 -1.091150 2.391125 0.407432 14 1 0 0.364069 2.451095 1.411770 15 1 0 0.349590 3.255032 -0.165074 16 6 0 2.028257 1.041867 -0.333615 17 1 0 2.381468 0.126479 -0.814175 18 1 0 2.423756 1.886931 -0.903382 19 1 0 2.446858 1.081346 0.674861 20 1 0 0.100170 1.046458 -1.292833 21 1 0 -0.100170 -1.046458 -1.292833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0470172 1.6165644 1.2947664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4729817293 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 2.62D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.989117 0.000000 0.000000 0.147132 Ang= 16.92 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.395322531 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.002526067 -0.001620426 0.007562344 2 6 -0.000088749 0.000571947 0.000578079 3 1 -0.000240832 -0.000149833 0.000342529 4 1 -0.000024540 -0.000303304 -0.000747724 5 1 -0.000439673 -0.000844580 0.000496713 6 6 -0.000051883 -0.000579121 -0.000541792 7 1 0.001206020 0.000162263 -0.000388662 8 1 0.000186452 -0.000367935 0.000318567 9 1 0.000202033 -0.000003737 -0.000218638 10 8 -0.002875275 -0.004980122 -0.004066253 11 6 0.004313414 0.004716202 -0.005034653 12 6 0.000661889 0.000420760 0.000232464 13 1 0.000235518 0.000140630 -0.000350044 14 1 -0.000511233 -0.000624682 -0.000009974 15 1 0.000039649 0.000151719 -0.001062432 16 6 -0.000555170 -0.000472326 -0.000316711 17 1 -0.000893548 0.000378954 0.000830564 18 1 -0.000186555 0.000367757 -0.000318712 19 1 -0.000239913 -0.000061873 0.000165068 20 1 0.000323521 0.001049193 0.002280142 21 1 0.001464941 0.002048513 0.000249124 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562344 RMS 0.001805615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011375644 RMS 0.001504607 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.58D-03 DEPred=-4.83D-04 R=-3.28D+00 Trust test=-3.28D+00 RLast= 1.00D+00 DXMaxT set to 6.89D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00355 0.00369 Eigenvalues --- 0.00447 0.04285 0.04761 0.04770 0.05331 Eigenvalues --- 0.05391 0.05458 0.05479 0.05525 0.05531 Eigenvalues --- 0.05559 0.05565 0.05762 0.06975 0.07635 Eigenvalues --- 0.15093 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16061 Eigenvalues --- 0.16141 0.16368 0.16547 0.19218 0.19571 Eigenvalues --- 0.20804 0.27881 0.28519 0.28519 0.28620 Eigenvalues --- 0.30083 0.32377 0.34678 0.34789 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34828 0.35228 Eigenvalues --- 0.35337 0.41095 RFO step: Lambda=-1.73925725D-04 EMin= 2.35993458D-03 Quartic linear search produced a step of -0.81395. Iteration 1 RMS(Cart)= 0.23043015 RMS(Int)= 0.03494654 Iteration 2 RMS(Cart)= 0.16013681 RMS(Int)= 0.00582144 Iteration 3 RMS(Cart)= 0.01023137 RMS(Int)= 0.00003113 Iteration 4 RMS(Cart)= 0.00002973 RMS(Int)= 0.00002782 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002782 ClnCor: largest displacement from symmetrization is 4.33D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88104 0.00057 -0.00232 0.00036 -0.00196 2.87908 R2 2.89204 -0.00178 -0.00335 0.00033 -0.00303 2.88901 R3 2.69879 0.00358 0.00295 0.00228 0.00523 2.70403 R4 2.07874 -0.00184 -0.00175 -0.00152 -0.00327 2.07548 R5 2.06264 -0.00018 -0.00073 0.00018 -0.00055 2.06209 R6 2.06702 -0.00071 -0.00147 -0.00013 -0.00160 2.06542 R7 2.06228 0.00104 0.00133 0.00022 0.00155 2.06382 R8 2.06459 0.00000 -0.00089 -0.00021 -0.00110 2.06349 R9 2.06594 0.00023 -0.00062 0.00035 -0.00027 2.06566 R10 2.06474 -0.00013 0.00067 -0.00045 0.00022 2.06497 R11 2.69879 0.00358 0.00295 0.00228 0.00523 2.70403 R12 2.88104 0.00057 -0.00232 0.00036 -0.00196 2.87908 R13 2.89204 -0.00178 -0.00335 0.00033 -0.00303 2.88901 R14 2.07874 -0.00184 -0.00175 -0.00152 -0.00327 2.07548 R15 2.06264 -0.00018 -0.00073 0.00018 -0.00055 2.06209 R16 2.06702 -0.00071 -0.00147 -0.00013 -0.00160 2.06542 R17 2.06228 0.00104 0.00133 0.00022 0.00155 2.06382 R18 2.06459 0.00000 -0.00089 -0.00021 -0.00110 2.06349 R19 2.06594 0.00023 -0.00062 0.00035 -0.00027 2.06566 R20 2.06474 -0.00013 0.00067 -0.00045 0.00022 2.06497 A1 1.95453 -0.00022 -0.00195 0.00162 -0.00040 1.95413 A2 1.87555 0.00192 -0.01988 0.00591 -0.01399 1.86156 A3 1.89162 0.00014 0.00035 0.00188 0.00225 1.89387 A4 1.92422 -0.00103 0.02454 -0.00564 0.01893 1.94315 A5 1.89905 0.00029 0.00022 0.00099 0.00126 1.90031 A6 1.91852 -0.00109 -0.00408 -0.00477 -0.00874 1.90977 A7 1.92556 0.00053 0.00005 0.00178 0.00183 1.92738 A8 1.92743 -0.00063 -0.00213 -0.00017 -0.00230 1.92513 A9 1.93559 0.00030 -0.00121 -0.00060 -0.00181 1.93378 A10 1.88684 0.00001 0.00184 -0.00061 0.00123 1.88807 A11 1.89881 -0.00041 -0.00216 0.00013 -0.00203 1.89678 A12 1.88840 0.00018 0.00374 -0.00057 0.00317 1.89158 A13 1.94982 -0.00155 0.00534 -0.00182 0.00354 1.95336 A14 1.93553 -0.00016 -0.01085 0.00280 -0.00806 1.92747 A15 1.92034 0.00004 0.00511 -0.00263 0.00249 1.92283 A16 1.87701 0.00104 -0.00161 0.00158 -0.00003 1.87698 A17 1.88851 0.00045 0.00194 -0.00079 0.00119 1.88970 A18 1.89073 0.00026 0.00000 0.00095 0.00094 1.89168 A19 2.00360 0.01138 0.03193 0.00727 0.03920 2.04280 A20 1.87555 0.00192 -0.01988 0.00591 -0.01399 1.86156 A21 1.92422 -0.00103 0.02454 -0.00564 0.01893 1.94315 A22 1.91852 -0.00109 -0.00408 -0.00477 -0.00874 1.90977 A23 1.95453 -0.00022 -0.00195 0.00162 -0.00040 1.95413 A24 1.89162 0.00014 0.00035 0.00188 0.00225 1.89387 A25 1.89905 0.00029 0.00022 0.00099 0.00126 1.90031 A26 1.92556 0.00053 0.00005 0.00178 0.00183 1.92738 A27 1.92743 -0.00063 -0.00213 -0.00017 -0.00230 1.92513 A28 1.93559 0.00030 -0.00121 -0.00060 -0.00181 1.93378 A29 1.88684 0.00001 0.00184 -0.00061 0.00123 1.88807 A30 1.89881 -0.00041 -0.00216 0.00013 -0.00203 1.89678 A31 1.88840 0.00018 0.00374 -0.00057 0.00317 1.89158 A32 1.94982 -0.00155 0.00534 -0.00182 0.00354 1.95336 A33 1.93553 -0.00016 -0.01085 0.00280 -0.00806 1.92747 A34 1.92034 0.00004 0.00511 -0.00263 0.00249 1.92283 A35 1.87701 0.00104 -0.00161 0.00158 -0.00003 1.87698 A36 1.88851 0.00045 0.00194 -0.00079 0.00119 1.88970 A37 1.89073 0.00026 0.00000 0.00095 0.00094 1.89168 D1 3.13359 0.00015 0.00876 -0.00867 0.00010 3.13369 D2 -1.06474 0.00010 0.00972 -0.00841 0.00133 -1.06341 D3 1.02852 0.00011 0.01223 -0.00962 0.00262 1.03114 D4 -1.03395 0.00000 0.02478 -0.01076 0.01402 -1.01993 D5 1.05090 -0.00005 0.02575 -0.01050 0.01525 1.06615 D6 -3.13903 -0.00004 0.02825 -0.01171 0.01655 -3.12248 D7 1.03858 -0.00016 0.00945 -0.01214 -0.00271 1.03588 D8 3.12343 -0.00021 0.01042 -0.01188 -0.00148 3.12196 D9 -1.06649 -0.00020 0.01292 -0.01309 -0.00018 -1.06667 D10 -3.12766 0.00023 0.03583 -0.02849 0.00734 -3.12032 D11 -1.03395 0.00039 0.02998 -0.02580 0.00418 -1.02976 D12 1.05756 0.00064 0.02634 -0.02454 0.00182 1.05938 D13 1.06822 -0.00135 0.04572 -0.03319 0.01249 1.08071 D14 -3.12126 -0.00119 0.03986 -0.03051 0.00934 -3.11192 D15 -1.02975 -0.00094 0.03622 -0.02924 0.00697 -1.02278 D16 -1.03699 0.00044 0.03520 -0.02448 0.01073 -1.02626 D17 1.05672 0.00061 0.02935 -0.02179 0.00757 1.06430 D18 -3.13495 0.00086 0.02571 -0.02053 0.00521 -3.12974 D19 2.39411 0.00179 0.32179 -0.00637 0.31536 2.70948 D20 -1.75452 0.00211 0.32127 -0.00405 0.31729 -1.43723 D21 0.33897 0.00112 0.33465 -0.00941 0.32521 0.66418 D22 2.39411 0.00179 0.32179 -0.00637 0.31536 2.70948 D23 -1.75452 0.00211 0.32127 -0.00405 0.31729 -1.43723 D24 0.33897 0.00112 0.33465 -0.00941 0.32521 0.66418 D25 -1.03395 0.00000 0.02478 -0.01076 0.01402 -1.01993 D26 1.05090 -0.00005 0.02575 -0.01050 0.01525 1.06615 D27 -3.13903 -0.00004 0.02825 -0.01171 0.01655 -3.12248 D28 3.13359 0.00015 0.00876 -0.00867 0.00010 3.13369 D29 -1.06474 0.00010 0.00972 -0.00841 0.00133 -1.06341 D30 1.02852 0.00011 0.01223 -0.00962 0.00262 1.03114 D31 1.03858 -0.00016 0.00945 -0.01214 -0.00271 1.03588 D32 3.12343 -0.00021 0.01042 -0.01188 -0.00148 3.12196 D33 -1.06649 -0.00020 0.01292 -0.01309 -0.00018 -1.06667 D34 1.06822 -0.00135 0.04572 -0.03319 0.01249 1.08071 D35 -3.12126 -0.00119 0.03986 -0.03051 0.00934 -3.11192 D36 -1.02975 -0.00094 0.03622 -0.02924 0.00697 -1.02278 D37 -3.12766 0.00023 0.03583 -0.02849 0.00734 -3.12032 D38 -1.03395 0.00039 0.02998 -0.02580 0.00418 -1.02976 D39 1.05756 0.00064 0.02634 -0.02454 0.00182 1.05938 D40 -1.03699 0.00044 0.03520 -0.02448 0.01073 -1.02626 D41 1.05672 0.00061 0.02935 -0.02179 0.00757 1.06430 D42 -3.13495 0.00086 0.02571 -0.02053 0.00521 -3.12974 Item Value Threshold Converged? Maximum Force 0.011376 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 1.108943 0.001800 NO RMS Displacement 0.382023 0.001200 NO Predicted change in Energy=-2.480399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252482 -0.002927 -0.120316 2 6 0 0.138897 -0.149107 1.344825 3 1 0 1.195849 -0.405659 1.432990 4 1 0 -0.029641 0.790054 1.877890 5 1 0 -0.452072 -0.930160 1.827998 6 6 0 -1.731779 0.346087 -0.284918 7 1 0 -2.016387 0.429702 -1.335804 8 1 0 -2.358887 -0.427557 0.165727 9 1 0 -1.951427 1.297188 0.206233 10 8 0 0.587305 1.017242 -0.669426 11 6 0 0.817020 0.980737 -2.081305 12 6 0 1.162378 2.402982 -2.504544 13 1 0 0.351184 3.085200 -2.245154 14 1 0 2.068251 2.740923 -1.994860 15 1 0 1.333186 2.456295 -3.581914 16 6 0 1.927128 -0.007733 -2.438817 17 1 0 1.669750 -1.030097 -2.154416 18 1 0 2.110972 -0.001844 -3.516331 19 1 0 2.854209 0.266476 -1.929506 20 1 0 -0.106252 0.678877 -2.593847 21 1 0 -0.052860 -0.954467 -0.631171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523544 0.000000 3 H 2.161624 1.091210 0.000000 4 H 2.161320 1.092971 1.769037 0.000000 5 H 2.166916 1.092128 1.773915 1.772025 0.000000 6 C 1.528799 2.529962 3.476685 2.787852 2.780444 7 H 2.185393 3.487986 4.322328 3.795372 3.782321 8 H 2.167735 2.776100 3.773935 3.136792 2.579089 9 H 2.164105 2.785250 3.782852 2.597092 3.136760 10 O 1.430911 2.370368 2.610579 2.630789 3.333137 11 C 2.440677 3.670799 3.796824 4.053199 4.532634 12 C 3.670799 4.730573 4.836710 4.819562 5.699755 13 H 3.796824 4.836710 5.140846 4.734154 5.775717 14 H 4.053199 4.819562 4.734154 4.817180 5.868825 15 H 4.532634 5.699755 5.775717 5.868825 6.627395 16 C 3.182164 4.187327 3.960303 4.806180 4.971637 17 H 2.981209 3.919737 3.672054 4.739236 4.513505 18 H 4.137491 5.248010 5.049386 5.857213 5.999401 19 H 3.605173 4.273976 3.808977 4.804892 5.146092 20 H 2.569941 4.032220 4.368879 4.473775 4.718189 21 H 1.098295 2.142414 2.474111 3.056024 2.491480 6 7 8 9 10 6 C 0.000000 7 H 1.091951 0.000000 8 H 1.093101 1.762610 0.000000 9 H 1.092734 1.770489 1.772684 0.000000 10 O 2.444677 2.751086 3.385996 2.700057 0.000000 11 C 3.182164 2.981209 4.137491 3.605173 1.430911 12 C 4.187327 3.919737 5.248010 4.273976 2.370368 13 H 3.960303 3.672054 5.049386 3.808977 2.610579 14 H 4.806180 4.739236 5.857213 4.804892 2.630789 15 H 4.971637 4.513505 5.999401 5.146092 3.333137 16 C 4.260525 4.118167 5.032875 4.872607 2.444677 17 H 4.118167 4.048301 4.687859 4.909362 2.751086 18 H 5.032875 4.687859 5.806757 5.661100 3.385996 19 H 4.872607 4.909362 5.661100 5.358907 2.700057 20 H 2.843280 2.300734 3.730122 3.409901 2.073381 21 H 2.151768 2.503572 2.496085 3.061985 2.073381 11 12 13 14 15 11 C 0.000000 12 C 1.523544 0.000000 13 H 2.161624 1.091210 0.000000 14 H 2.161320 1.092971 1.769037 0.000000 15 H 2.166916 1.092128 1.773915 1.772025 0.000000 16 C 1.528799 2.529962 3.476685 2.787852 2.780444 17 H 2.185393 3.487986 4.322328 3.795372 3.782321 18 H 2.167735 2.776100 3.773935 3.136792 2.579089 19 H 2.164105 2.785250 3.782852 2.597092 3.136760 20 H 1.098295 2.142414 2.474111 3.056024 2.491480 21 H 2.569941 4.032220 4.368879 4.473775 4.718189 16 17 18 19 20 16 C 0.000000 17 H 1.091951 0.000000 18 H 1.093101 1.762610 0.000000 19 H 1.092734 1.770489 1.772684 0.000000 20 H 2.151768 2.503572 2.496085 3.061985 0.000000 21 H 2.843280 2.300734 3.730122 3.409901 2.553970 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.315375 -1.178883 -0.224241 2 6 0 -0.000000 -2.365286 0.678073 3 1 0 1.048714 -2.346758 0.979065 4 1 0 -0.614626 -2.328850 1.581120 5 1 0 -0.199577 -3.307682 0.163483 6 6 0 -1.775776 -1.176707 -0.676404 7 1 0 -1.995723 -0.338044 -1.340200 8 1 0 -2.008601 -2.096456 -1.219289 9 1 0 -2.438368 -1.110780 0.190021 10 8 0 0.000000 -0.000000 0.522940 11 6 0 0.315375 1.178883 -0.224241 12 6 0 0.000000 2.365286 0.678073 13 1 0 -1.048714 2.346758 0.979065 14 1 0 0.614626 2.328850 1.581120 15 1 0 0.199577 3.307682 0.163483 16 6 0 1.775776 1.176707 -0.676404 17 1 0 1.995723 0.338044 -1.340200 18 1 0 2.008601 2.096456 -1.219289 19 1 0 2.438368 1.110780 0.190021 20 1 0 -0.330983 1.233346 -1.110529 21 1 0 0.330983 -1.233346 -1.110529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0838814 1.5182215 1.3693103 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5470524304 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.32D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.993023 0.000000 -0.000000 0.117923 Ang= 13.54 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999569 0.000000 0.000000 -0.029353 Ang= -3.36 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -312.397147657 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0047 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 -0.000102171 -0.000718057 0.000371598 2 6 0.000333867 0.000362451 -0.000476254 3 1 -0.000082978 -0.000033769 0.000090428 4 1 0.000031617 -0.000070873 -0.000243957 5 1 -0.000178458 -0.000115318 0.000005555 6 6 -0.000036223 0.000214300 -0.000060863 7 1 0.000406774 0.000285361 -0.000191244 8 1 -0.000057970 -0.000128617 -0.000099090 9 1 0.000179628 -0.000091646 0.000038450 10 8 0.000223988 0.000387959 0.000316767 11 6 -0.000171283 0.000244420 -0.000758321 12 6 -0.000237825 -0.000196102 0.000612078 13 1 0.000078451 0.000025927 -0.000096831 14 1 -0.000176999 -0.000180936 0.000038356 15 1 0.000055012 -0.000098497 -0.000180134 16 6 0.000119184 -0.000070608 0.000178187 17 1 -0.000196583 0.000078701 0.000488499 18 1 -0.000082322 -0.000114375 -0.000099313 19 1 -0.000154538 0.000135102 -0.000002967 20 1 -0.000287715 -0.000119184 0.000453000 21 1 0.000336545 0.000203760 -0.000383943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758321 RMS 0.000259406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994820 RMS 0.000500183 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -2.42D-04 DEPred=-2.48D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.1596D+00 7.6851D-01 Trust test= 9.76D-01 RLast= 2.56D-01 DXMaxT set to 7.69D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00237 0.00237 0.00246 0.00369 Eigenvalues --- 0.00469 0.04262 0.04647 0.04720 0.05310 Eigenvalues --- 0.05384 0.05453 0.05491 0.05501 0.05545 Eigenvalues --- 0.05563 0.05573 0.05713 0.07023 0.07558 Eigenvalues --- 0.15023 0.15387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16096 Eigenvalues --- 0.16154 0.16529 0.16559 0.18442 0.19627 Eigenvalues --- 0.20911 0.27479 0.28519 0.28519 0.29138 Eigenvalues --- 0.29960 0.32377 0.34708 0.34801 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34818 0.35199 Eigenvalues --- 0.35474 0.44256 RFO step: Lambda=-1.29322830D-04 EMin= 1.98817367D-03 Quartic linear search produced a step of 0.39027. Iteration 1 RMS(Cart)= 0.05415470 RMS(Int)= 0.00102019 Iteration 2 RMS(Cart)= 0.00128903 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001153 ClnCor: largest displacement from symmetrization is 2.05D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87908 -0.00059 0.00035 -0.00313 -0.00278 2.87630 R2 2.88901 -0.00038 0.00043 -0.00038 0.00005 2.88906 R3 2.70403 -0.00079 0.00063 -0.00146 -0.00083 2.70320 R4 2.07548 0.00006 -0.00044 0.00027 -0.00017 2.07531 R5 2.06209 -0.00007 0.00014 -0.00000 0.00013 2.06222 R6 2.06542 -0.00018 0.00008 -0.00027 -0.00019 2.06522 R7 2.06382 0.00018 -0.00003 0.00018 0.00014 2.06396 R8 2.06349 0.00010 -0.00000 -0.00006 -0.00006 2.06342 R9 2.06566 0.00008 0.00019 0.00026 0.00045 2.06611 R10 2.06497 -0.00010 -0.00024 -0.00015 -0.00039 2.06458 R11 2.70403 -0.00079 0.00063 -0.00146 -0.00083 2.70320 R12 2.87908 -0.00059 0.00035 -0.00313 -0.00278 2.87630 R13 2.88901 -0.00038 0.00043 -0.00038 0.00005 2.88906 R14 2.07548 0.00006 -0.00044 0.00027 -0.00017 2.07531 R15 2.06209 -0.00007 0.00014 -0.00000 0.00013 2.06222 R16 2.06542 -0.00018 0.00008 -0.00027 -0.00019 2.06522 R17 2.06382 0.00018 -0.00003 0.00018 0.00014 2.06396 R18 2.06349 0.00010 -0.00000 -0.00006 -0.00006 2.06342 R19 2.06566 0.00008 0.00019 0.00026 0.00045 2.06611 R20 2.06497 -0.00010 -0.00024 -0.00015 -0.00039 2.06458 A1 1.95413 0.00047 0.00078 0.00186 0.00265 1.95678 A2 1.86156 0.00045 0.00407 0.00060 0.00468 1.86624 A3 1.89387 -0.00004 0.00071 0.00141 0.00211 1.89598 A4 1.94315 -0.00087 -0.00438 -0.00422 -0.00861 1.93454 A5 1.90031 0.00013 0.00039 0.00218 0.00254 1.90284 A6 1.90977 -0.00012 -0.00145 -0.00184 -0.00332 1.90645 A7 1.92738 0.00021 0.00069 0.00187 0.00256 1.92994 A8 1.92513 -0.00025 0.00012 -0.00113 -0.00101 1.92412 A9 1.93378 -0.00013 -0.00012 -0.00179 -0.00191 1.93187 A10 1.88807 0.00003 -0.00040 0.00033 -0.00008 1.88799 A11 1.89678 -0.00000 0.00024 0.00046 0.00071 1.89749 A12 1.89158 0.00015 -0.00056 0.00030 -0.00026 1.89132 A13 1.95336 -0.00053 -0.00118 -0.00421 -0.00540 1.94797 A14 1.92747 0.00020 0.00206 0.00334 0.00540 1.93287 A15 1.92283 -0.00020 -0.00148 -0.00119 -0.00268 1.92015 A16 1.87698 0.00024 0.00076 0.00159 0.00235 1.87934 A17 1.88970 0.00021 -0.00047 -0.00054 -0.00104 1.88866 A18 1.89168 0.00011 0.00037 0.00116 0.00153 1.89321 A19 2.04280 -0.00399 -0.00001 -0.01189 -0.01190 2.03090 A20 1.86156 0.00045 0.00407 0.00060 0.00468 1.86624 A21 1.94315 -0.00087 -0.00438 -0.00422 -0.00861 1.93454 A22 1.90977 -0.00012 -0.00145 -0.00184 -0.00332 1.90645 A23 1.95413 0.00047 0.00078 0.00186 0.00265 1.95678 A24 1.89387 -0.00004 0.00071 0.00141 0.00211 1.89598 A25 1.90031 0.00013 0.00039 0.00218 0.00254 1.90284 A26 1.92738 0.00021 0.00069 0.00187 0.00256 1.92994 A27 1.92513 -0.00025 0.00012 -0.00113 -0.00101 1.92412 A28 1.93378 -0.00013 -0.00012 -0.00179 -0.00191 1.93187 A29 1.88807 0.00003 -0.00040 0.00033 -0.00008 1.88799 A30 1.89678 -0.00000 0.00024 0.00046 0.00071 1.89749 A31 1.89158 0.00015 -0.00056 0.00030 -0.00026 1.89132 A32 1.95336 -0.00053 -0.00118 -0.00421 -0.00540 1.94797 A33 1.92747 0.00020 0.00206 0.00334 0.00540 1.93287 A34 1.92283 -0.00020 -0.00148 -0.00119 -0.00268 1.92015 A35 1.87698 0.00024 0.00076 0.00159 0.00235 1.87934 A36 1.88970 0.00021 -0.00047 -0.00054 -0.00104 1.88866 A37 1.89168 0.00011 0.00037 0.00116 0.00153 1.89321 D1 3.13369 0.00029 -0.00416 -0.00620 -0.01036 3.12333 D2 -1.06341 0.00030 -0.00414 -0.00532 -0.00947 -1.07288 D3 1.03114 0.00024 -0.00484 -0.00684 -0.01168 1.01946 D4 -1.01993 -0.00022 -0.00641 -0.00989 -0.01630 -1.03623 D5 1.06615 -0.00020 -0.00639 -0.00902 -0.01541 1.05074 D6 -3.12248 -0.00026 -0.00709 -0.01054 -0.01762 -3.14010 D7 1.03588 -0.00014 -0.00559 -0.01100 -0.01659 1.01929 D8 3.12196 -0.00012 -0.00557 -0.01013 -0.01570 3.10626 D9 -1.06667 -0.00019 -0.00627 -0.01165 -0.01791 -1.08459 D10 -3.12032 -0.00024 -0.01432 -0.02513 -0.03944 3.12342 D11 -1.02976 -0.00015 -0.01274 -0.02364 -0.03639 -1.06616 D12 1.05938 -0.00001 -0.01192 -0.02084 -0.03277 1.02661 D13 1.08071 -0.00053 -0.01704 -0.02427 -0.04130 1.03941 D14 -3.11192 -0.00043 -0.01547 -0.02278 -0.03824 3.13302 D15 -1.02278 -0.00030 -0.01465 -0.01997 -0.03462 -1.05740 D16 -1.02626 0.00009 -0.01269 -0.02076 -0.03344 -1.05970 D17 1.06430 0.00018 -0.01112 -0.01927 -0.03039 1.03391 D18 -3.12974 0.00032 -0.01030 -0.01647 -0.02677 3.12667 D19 2.70948 -0.00001 -0.03121 -0.00358 -0.03479 2.67469 D20 -1.43723 0.00033 -0.03021 -0.00344 -0.03368 -1.47091 D21 0.66418 -0.00015 -0.03353 -0.00462 -0.03812 0.62605 D22 2.70948 -0.00001 -0.03121 -0.00358 -0.03479 2.67469 D23 -1.43723 0.00033 -0.03021 -0.00344 -0.03368 -1.47091 D24 0.66418 -0.00015 -0.03353 -0.00462 -0.03812 0.62605 D25 -1.01993 -0.00022 -0.00641 -0.00989 -0.01630 -1.03623 D26 1.06615 -0.00020 -0.00639 -0.00902 -0.01541 1.05074 D27 -3.12248 -0.00026 -0.00709 -0.01054 -0.01762 -3.14010 D28 3.13369 0.00029 -0.00416 -0.00620 -0.01036 3.12333 D29 -1.06341 0.00030 -0.00414 -0.00532 -0.00947 -1.07288 D30 1.03114 0.00024 -0.00484 -0.00684 -0.01168 1.01946 D31 1.03588 -0.00014 -0.00559 -0.01100 -0.01659 1.01929 D32 3.12196 -0.00012 -0.00557 -0.01013 -0.01570 3.10626 D33 -1.06667 -0.00019 -0.00627 -0.01165 -0.01791 -1.08459 D34 1.08071 -0.00053 -0.01704 -0.02427 -0.04130 1.03941 D35 -3.11192 -0.00043 -0.01547 -0.02278 -0.03824 3.13302 D36 -1.02278 -0.00030 -0.01465 -0.01997 -0.03462 -1.05740 D37 -3.12032 -0.00024 -0.01432 -0.02513 -0.03944 3.12342 D38 -1.02976 -0.00015 -0.01274 -0.02364 -0.03639 -1.06616 D39 1.05938 -0.00001 -0.01192 -0.02084 -0.03277 1.02661 D40 -1.02626 0.00009 -0.01269 -0.02076 -0.03344 -1.05970 D41 1.06430 0.00018 -0.01112 -0.01927 -0.03039 1.03391 D42 -3.12974 0.00032 -0.01030 -0.01647 -0.02677 3.12667 Item Value Threshold Converged? Maximum Force 0.003995 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.213353 0.001800 NO RMS Displacement 0.054331 0.001200 NO Predicted change in Energy=-1.131497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261272 0.002043 -0.128707 2 6 0 0.143428 -0.187520 1.326280 3 1 0 1.191775 -0.482109 1.397551 4 1 0 0.013252 0.745842 1.879682 5 1 0 -0.469878 -0.957005 1.800260 6 6 0 -1.732962 0.390950 -0.270782 7 1 0 -2.009727 0.542604 -1.316098 8 1 0 -2.381005 -0.391000 0.134167 9 1 0 -1.928761 1.318491 0.272307 10 8 0 0.588162 1.018726 -0.668214 11 6 0 0.821795 0.968811 -2.078594 12 6 0 1.128438 2.390456 -2.527591 13 1 0 0.293056 3.053912 -2.297682 14 1 0 2.014975 2.767150 -2.011336 15 1 0 1.316482 2.423367 -3.602981 16 6 0 1.960482 0.003126 -2.407456 17 1 0 1.739783 -1.010162 -2.065661 18 1 0 2.131946 -0.040382 -3.486389 19 1 0 2.882545 0.333512 -1.923452 20 1 0 -0.092089 0.630381 -2.584896 21 1 0 -0.086082 -0.938981 -0.667075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522072 0.000000 3 H 2.162224 1.091281 0.000000 4 H 2.159219 1.092870 1.768963 0.000000 5 H 2.164302 1.092203 1.774484 1.771839 0.000000 6 C 1.528825 2.531023 3.478455 2.792796 2.775172 7 H 2.181559 3.485875 4.320133 3.787712 3.785717 8 H 2.171832 2.799160 3.790672 3.173594 2.597813 9 H 2.162028 2.769999 3.774397 2.585149 3.104974 10 O 1.430471 2.372936 2.623783 2.626168 3.334115 11 C 2.430994 3.659297 3.784922 4.046159 4.519147 12 C 3.659297 4.740098 4.864399 4.834506 5.700035 13 H 3.784922 4.864399 5.192869 4.780779 5.784691 14 H 4.046159 4.834506 4.780779 4.820020 5.879803 15 H 4.519147 5.700035 5.784691 5.879803 6.619139 16 C 3.182591 4.156780 3.912089 4.766852 4.953117 17 H 2.963203 3.838014 3.545841 4.650827 4.453175 18 H 4.123509 5.209380 4.993187 5.822519 5.963082 19 H 3.635185 4.281939 3.814840 4.781912 5.173993 20 H 2.540924 4.002715 4.329644 4.467313 4.678901 21 H 1.098207 2.142623 2.470694 3.055236 2.497071 6 7 8 9 10 6 C 0.000000 7 H 1.091917 0.000000 8 H 1.093339 1.764294 0.000000 9 H 1.092527 1.769630 1.773688 0.000000 10 O 2.437143 2.719462 3.383355 2.703578 0.000000 11 C 3.182591 2.963203 4.123509 3.635185 1.430471 12 C 4.156780 3.838014 5.209380 4.281939 2.372936 13 H 3.912089 3.545841 4.993187 3.814840 2.623783 14 H 4.766852 4.650827 5.822519 4.781912 2.626168 15 H 4.953117 4.453175 5.963082 5.173993 3.334115 16 C 4.284543 4.152669 5.046156 4.902807 2.437143 17 H 4.152669 4.126954 4.712059 4.934261 2.719462 18 H 5.046156 4.712059 5.796386 5.697690 3.383355 19 H 4.902807 4.934261 5.697690 5.379610 2.703578 20 H 2.846913 2.301063 3.698062 3.465612 2.070560 21 H 2.153597 2.513312 2.491775 3.061713 2.070560 11 12 13 14 15 11 C 0.000000 12 C 1.522072 0.000000 13 H 2.162224 1.091281 0.000000 14 H 2.159219 1.092870 1.768963 0.000000 15 H 2.164302 1.092203 1.774484 1.771839 0.000000 16 C 1.528825 2.531023 3.478455 2.792796 2.775172 17 H 2.181559 3.485875 4.320133 3.787712 3.785717 18 H 2.171832 2.799160 3.790672 3.173594 2.597813 19 H 2.162028 2.769999 3.774397 2.585149 3.104974 20 H 1.098207 2.142623 2.470694 3.055236 2.497071 21 H 2.540924 4.002715 4.329644 4.467313 4.678901 16 17 18 19 20 16 C 0.000000 17 H 1.091917 0.000000 18 H 1.093339 1.764294 0.000000 19 H 1.092527 1.769630 1.773688 0.000000 20 H 2.153597 2.513312 2.491775 3.061713 0.000000 21 H 2.846913 2.301063 3.698062 3.465612 2.478098 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.336143 -1.168093 -0.229148 2 6 0 -0.000000 -2.370049 0.642066 3 1 0 1.059652 -2.370361 0.902894 4 1 0 -0.579053 -2.339412 1.568415 5 1 0 -0.233035 -3.301355 0.121229 6 6 0 -1.809411 -1.146890 -0.636991 7 1 0 -2.045466 -0.272044 -1.246259 8 1 0 -2.062508 -2.036070 -1.220679 9 1 0 -2.443392 -1.124672 0.252498 10 8 0 0.000000 0.000000 0.525050 11 6 0 0.336143 1.168093 -0.229148 12 6 0 0.000000 2.370049 0.642066 13 1 0 -1.059652 2.370361 0.902894 14 1 0 0.579053 2.339412 1.568415 15 1 0 0.233035 3.301355 0.121229 16 6 0 1.809411 1.146890 -0.636991 17 1 0 2.045466 0.272044 -1.246259 18 1 0 2.062508 2.036070 -1.220679 19 1 0 2.443392 1.124672 0.252498 20 1 0 -0.285257 1.205766 -1.133858 21 1 0 0.285257 -1.205766 -1.133858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0807631 1.5376789 1.3622890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8491809225 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.16D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.000000 -0.000000 0.004994 Ang= 0.57 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.397262014 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 -0.000445913 -0.000306700 0.000150675 2 6 0.000138277 0.000165972 0.000013603 3 1 -0.000117030 -0.000039823 0.000016912 4 1 0.000008860 -0.000047779 -0.000168841 5 1 -0.000044989 -0.000149319 0.000178743 6 6 0.000075763 -0.000122167 0.000076828 7 1 0.000174061 0.000090957 -0.000165944 8 1 0.000105427 -0.000017413 -0.000035065 9 1 -0.000029613 0.000002480 0.000026575 10 8 0.000296625 0.000513769 0.000419491 11 6 0.000191231 -0.000134422 -0.000510850 12 6 0.000010051 0.000090941 0.000196166 13 1 0.000063000 -0.000053758 -0.000093321 14 1 -0.000113085 -0.000132742 0.000021445 15 1 0.000028044 0.000119968 -0.000202707 16 6 -0.000084825 0.000106472 -0.000089643 17 1 -0.000141753 -0.000034998 0.000211633 18 1 -0.000096868 0.000032238 0.000047170 19 1 0.000033701 0.000004601 -0.000020793 20 1 -0.000117812 -0.000115163 0.000116236 21 1 0.000066846 0.000026888 -0.000188313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513769 RMS 0.000166827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384354 RMS 0.000185095 Search for a local minimum. Step number 8 out of a maximum of 109 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 5 7 8 DE= -1.14D-04 DEPred=-1.13D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.2925D+00 5.5573D-01 Trust test= 1.01D+00 RLast= 1.85D-01 DXMaxT set to 7.69D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00237 0.00237 0.00262 0.00369 Eigenvalues --- 0.00584 0.04237 0.04518 0.04730 0.05341 Eigenvalues --- 0.05354 0.05413 0.05488 0.05493 0.05537 Eigenvalues --- 0.05558 0.05563 0.05668 0.07050 0.07465 Eigenvalues --- 0.14995 0.15206 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16108 Eigenvalues --- 0.16181 0.16562 0.16645 0.17930 0.19589 Eigenvalues --- 0.20836 0.26908 0.28519 0.28519 0.29025 Eigenvalues --- 0.29962 0.32377 0.34729 0.34801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34843 0.35293 Eigenvalues --- 0.35591 0.40896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.95594756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27026 -0.27026 Iteration 1 RMS(Cart)= 0.01184828 RMS(Int)= 0.00006672 Iteration 2 RMS(Cart)= 0.00008381 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 8.14D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 0.00004 -0.00075 0.00052 -0.00023 2.87607 R2 2.88906 -0.00032 0.00001 -0.00045 -0.00043 2.88863 R3 2.70320 0.00029 -0.00022 0.00166 0.00143 2.70463 R4 2.07531 0.00008 -0.00004 0.00012 0.00007 2.07538 R5 2.06222 -0.00010 0.00004 -0.00022 -0.00019 2.06203 R6 2.06522 -0.00013 -0.00005 -0.00021 -0.00026 2.06496 R7 2.06396 0.00021 0.00004 0.00039 0.00043 2.06439 R8 2.06342 0.00013 -0.00002 0.00019 0.00017 2.06360 R9 2.06611 -0.00006 0.00012 -0.00031 -0.00019 2.06592 R10 2.06458 0.00002 -0.00011 0.00012 0.00002 2.06460 R11 2.70320 0.00029 -0.00022 0.00166 0.00143 2.70463 R12 2.87630 0.00004 -0.00075 0.00052 -0.00023 2.87607 R13 2.88906 -0.00032 0.00001 -0.00045 -0.00043 2.88863 R14 2.07531 0.00008 -0.00004 0.00012 0.00007 2.07538 R15 2.06222 -0.00010 0.00004 -0.00022 -0.00019 2.06203 R16 2.06522 -0.00013 -0.00005 -0.00021 -0.00026 2.06496 R17 2.06396 0.00021 0.00004 0.00039 0.00043 2.06439 R18 2.06342 0.00013 -0.00002 0.00019 0.00017 2.06360 R19 2.06611 -0.00006 0.00012 -0.00031 -0.00019 2.06592 R20 2.06458 0.00002 -0.00011 0.00012 0.00002 2.06460 A1 1.95678 0.00014 0.00072 0.00022 0.00094 1.95771 A2 1.86624 0.00011 0.00126 -0.00108 0.00019 1.86642 A3 1.89598 0.00005 0.00057 0.00042 0.00099 1.89697 A4 1.93454 -0.00016 -0.00233 0.00188 -0.00044 1.93409 A5 1.90284 -0.00007 0.00069 -0.00095 -0.00027 1.90257 A6 1.90645 -0.00007 -0.00090 -0.00053 -0.00143 1.90503 A7 1.92994 0.00003 0.00069 -0.00011 0.00059 1.93053 A8 1.92412 -0.00020 -0.00027 -0.00073 -0.00100 1.92312 A9 1.93187 0.00019 -0.00052 0.00117 0.00065 1.93252 A10 1.88799 0.00006 -0.00002 0.00009 0.00007 1.88806 A11 1.89749 -0.00010 0.00019 -0.00063 -0.00044 1.89705 A12 1.89132 0.00002 -0.00007 0.00018 0.00011 1.89143 A13 1.94797 -0.00027 -0.00146 -0.00001 -0.00148 1.94649 A14 1.93287 -0.00007 0.00146 -0.00124 0.00022 1.93309 A15 1.92015 0.00009 -0.00072 0.00097 0.00024 1.92039 A16 1.87934 0.00017 0.00064 -0.00000 0.00064 1.87997 A17 1.88866 0.00006 -0.00028 0.00025 -0.00003 1.88863 A18 1.89321 0.00003 0.00041 0.00004 0.00046 1.89366 A19 2.03090 -0.00138 -0.00322 -0.00089 -0.00411 2.02679 A20 1.86624 0.00011 0.00126 -0.00108 0.00019 1.86642 A21 1.93454 -0.00016 -0.00233 0.00188 -0.00044 1.93409 A22 1.90645 -0.00007 -0.00090 -0.00053 -0.00143 1.90503 A23 1.95678 0.00014 0.00072 0.00022 0.00094 1.95771 A24 1.89598 0.00005 0.00057 0.00042 0.00099 1.89697 A25 1.90284 -0.00007 0.00069 -0.00095 -0.00027 1.90257 A26 1.92994 0.00003 0.00069 -0.00011 0.00059 1.93053 A27 1.92412 -0.00020 -0.00027 -0.00073 -0.00100 1.92312 A28 1.93187 0.00019 -0.00052 0.00117 0.00065 1.93252 A29 1.88799 0.00006 -0.00002 0.00009 0.00007 1.88806 A30 1.89749 -0.00010 0.00019 -0.00063 -0.00044 1.89705 A31 1.89132 0.00002 -0.00007 0.00018 0.00011 1.89143 A32 1.94797 -0.00027 -0.00146 -0.00001 -0.00148 1.94649 A33 1.93287 -0.00007 0.00146 -0.00124 0.00022 1.93309 A34 1.92015 0.00009 -0.00072 0.00097 0.00024 1.92039 A35 1.87934 0.00017 0.00064 -0.00000 0.00064 1.87997 A36 1.88866 0.00006 -0.00028 0.00025 -0.00003 1.88863 A37 1.89321 0.00003 0.00041 0.00004 0.00046 1.89366 D1 3.12333 0.00002 -0.00280 -0.00435 -0.00715 3.11618 D2 -1.07288 -0.00001 -0.00256 -0.00477 -0.00733 -1.08022 D3 1.01946 0.00001 -0.00316 -0.00426 -0.00742 1.01204 D4 -1.03623 -0.00002 -0.00441 -0.00260 -0.00700 -1.04324 D5 1.05074 -0.00005 -0.00417 -0.00302 -0.00719 1.04355 D6 -3.14010 -0.00003 -0.00476 -0.00251 -0.00727 3.13581 D7 1.01929 -0.00001 -0.00448 -0.00358 -0.00807 1.01122 D8 3.10626 -0.00004 -0.00424 -0.00400 -0.00825 3.09801 D9 -1.08459 -0.00003 -0.00484 -0.00349 -0.00833 -1.09292 D10 3.12342 -0.00004 -0.01066 -0.00399 -0.01464 3.10878 D11 -1.06616 -0.00005 -0.00983 -0.00484 -0.01468 -1.08083 D12 1.02661 -0.00000 -0.00886 -0.00495 -0.01381 1.01280 D13 1.03941 -0.00017 -0.01116 -0.00405 -0.01521 1.02421 D14 3.13302 -0.00018 -0.01034 -0.00490 -0.01524 3.11778 D15 -1.05740 -0.00013 -0.00936 -0.00501 -0.01437 -1.07177 D16 -1.05970 0.00007 -0.00904 -0.00395 -0.01299 -1.07269 D17 1.03391 0.00005 -0.00821 -0.00481 -0.01302 1.02089 D18 3.12667 0.00010 -0.00723 -0.00491 -0.01215 3.11452 D19 2.67469 0.00010 -0.00940 0.01702 0.00762 2.68231 D20 -1.47091 0.00025 -0.00910 0.01773 0.00862 -1.46228 D21 0.62605 0.00002 -0.01030 0.01739 0.00709 0.63314 D22 2.67469 0.00010 -0.00940 0.01702 0.00762 2.68231 D23 -1.47091 0.00025 -0.00910 0.01773 0.00862 -1.46228 D24 0.62605 0.00002 -0.01030 0.01739 0.00709 0.63314 D25 -1.03623 -0.00002 -0.00441 -0.00260 -0.00700 -1.04324 D26 1.05074 -0.00005 -0.00417 -0.00302 -0.00719 1.04355 D27 -3.14010 -0.00003 -0.00476 -0.00251 -0.00727 3.13581 D28 3.12333 0.00002 -0.00280 -0.00435 -0.00715 3.11618 D29 -1.07288 -0.00001 -0.00256 -0.00477 -0.00733 -1.08022 D30 1.01946 0.00001 -0.00316 -0.00426 -0.00742 1.01204 D31 1.01929 -0.00001 -0.00448 -0.00358 -0.00807 1.01122 D32 3.10626 -0.00004 -0.00424 -0.00400 -0.00825 3.09801 D33 -1.08459 -0.00003 -0.00484 -0.00349 -0.00833 -1.09292 D34 1.03941 -0.00017 -0.01116 -0.00405 -0.01521 1.02421 D35 3.13302 -0.00018 -0.01034 -0.00490 -0.01524 3.11778 D36 -1.05740 -0.00013 -0.00936 -0.00501 -0.01437 -1.07177 D37 3.12342 -0.00004 -0.01066 -0.00399 -0.01464 3.10878 D38 -1.06616 -0.00005 -0.00983 -0.00484 -0.01468 -1.08083 D39 1.02661 -0.00000 -0.00886 -0.00495 -0.01381 1.01280 D40 -1.05970 0.00007 -0.00904 -0.00395 -0.01299 -1.07269 D41 1.03391 0.00005 -0.00821 -0.00481 -0.01302 1.02089 D42 3.12667 0.00010 -0.00723 -0.00491 -0.01215 3.11452 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.045356 0.001800 NO RMS Displacement 0.011850 0.001200 NO Predicted change in Energy=-1.485334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255949 0.002358 -0.126735 2 6 0 0.143552 -0.183225 1.330075 3 1 0 1.191062 -0.479148 1.406418 4 1 0 0.012766 0.752481 1.879080 5 1 0 -0.472455 -0.950170 1.805191 6 6 0 -1.728700 0.383209 -0.276930 7 1 0 -1.995795 0.545914 -1.323195 8 1 0 -2.375126 -0.407893 0.112255 9 1 0 -1.935577 1.302947 0.275267 10 8 0 0.590786 1.023271 -0.664503 11 6 0 0.819357 0.973494 -2.076485 12 6 0 1.132624 2.393627 -2.525290 13 1 0 0.299421 3.060740 -2.298556 14 1 0 2.018848 2.766378 -2.005944 15 1 0 1.324471 2.425905 -3.600258 16 6 0 1.950273 0.000567 -2.409718 17 1 0 1.729060 -1.007912 -2.054025 18 1 0 2.107945 -0.054879 -3.490107 19 1 0 2.879511 0.331994 -1.940344 20 1 0 -0.098799 0.640226 -2.578548 21 1 0 -0.072932 -0.937672 -0.664315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521952 0.000000 3 H 2.162463 1.091181 0.000000 4 H 2.158283 1.092730 1.768814 0.000000 5 H 2.164837 1.092430 1.774309 1.771982 0.000000 6 C 1.528595 2.531529 3.478840 2.795969 2.773315 7 H 2.180375 3.485440 4.319444 3.785704 3.787563 8 H 2.171712 2.806654 3.794422 3.189070 2.603892 9 H 2.162010 2.764798 3.772431 2.582880 3.091590 10 O 1.431230 2.373603 2.627985 2.622451 3.335316 11 C 2.429180 3.660515 3.791958 4.043011 4.520694 12 C 3.660515 4.741547 4.869761 4.831761 5.701782 13 H 3.791958 4.869761 5.201218 4.781514 5.789986 14 H 4.043011 4.831761 4.781514 4.813892 5.877420 15 H 4.520694 5.701782 5.789986 5.877420 6.621609 16 C 3.174812 4.157412 3.920385 4.765826 4.953682 17 H 2.945395 3.827019 3.541708 4.638315 4.443371 18 H 4.111392 5.206675 4.999663 5.819774 5.958203 19 H 3.637161 4.294946 3.835312 4.794062 5.187354 20 H 2.538299 4.001768 4.335516 4.460437 4.678263 21 H 1.098246 2.143280 2.468980 3.054967 2.501647 6 7 8 9 10 6 C 0.000000 7 H 1.092009 0.000000 8 H 1.093240 1.764698 0.000000 9 H 1.092537 1.769691 1.773908 0.000000 10 O 2.437192 2.711484 3.383522 2.709962 0.000000 11 C 3.174812 2.945395 4.111392 3.637161 1.431230 12 C 4.157412 3.827019 5.206675 4.294946 2.373603 13 H 3.920385 3.541708 4.999663 3.835312 2.627985 14 H 4.765826 4.638315 5.819774 4.794062 2.622451 15 H 4.953682 4.443371 5.958203 5.187354 3.335316 16 C 4.269666 4.129091 5.023572 4.899507 2.437192 17 H 4.129091 4.101590 4.679438 4.918866 2.711484 18 H 5.023572 4.679438 5.761906 5.689623 3.383522 19 H 4.899507 4.918866 5.689623 5.388576 2.709962 20 H 2.831975 2.276708 3.677043 3.457921 2.070223 21 H 2.153222 2.516457 2.486730 3.061477 2.070223 11 12 13 14 15 11 C 0.000000 12 C 1.521952 0.000000 13 H 2.162463 1.091181 0.000000 14 H 2.158283 1.092730 1.768814 0.000000 15 H 2.164837 1.092430 1.774309 1.771982 0.000000 16 C 1.528595 2.531529 3.478840 2.795969 2.773315 17 H 2.180375 3.485440 4.319444 3.785704 3.787563 18 H 2.171712 2.806654 3.794422 3.189070 2.603892 19 H 2.162010 2.764798 3.772431 2.582880 3.091590 20 H 1.098246 2.143280 2.468980 3.054967 2.501647 21 H 2.538299 4.001768 4.335516 4.460437 4.678263 16 17 18 19 20 16 C 0.000000 17 H 1.092009 0.000000 18 H 1.093240 1.764698 0.000000 19 H 1.092537 1.769691 1.773908 0.000000 20 H 2.153222 2.516457 2.486730 3.061477 0.000000 21 H 2.831975 2.276708 3.677043 3.457921 2.480871 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.330659 -1.168714 -0.226654 2 6 0 0.000000 -2.370774 0.646305 3 1 0 1.059134 -2.375164 0.908777 4 1 0 -0.580356 -2.335931 1.571524 5 1 0 -0.235839 -3.302394 0.126817 6 6 0 -1.800641 -1.146823 -0.645314 7 1 0 -2.033810 -0.263393 -1.243367 8 1 0 -2.046195 -2.028047 -1.243914 9 1 0 -2.441634 -1.139127 0.239393 10 8 0 0.000000 0.000000 0.530439 11 6 0 0.330659 1.168714 -0.226654 12 6 0 0.000000 2.370774 0.646305 13 1 0 -1.059134 2.375164 0.908777 14 1 0 0.580356 2.335931 1.571524 15 1 0 0.235839 3.302394 0.126817 16 6 0 1.800641 1.146823 -0.645314 17 1 0 2.033810 0.263393 -1.243367 18 1 0 2.046195 2.028047 -1.243914 19 1 0 2.441634 1.139127 0.239393 20 1 0 -0.297222 1.204300 -1.127011 21 1 0 0.297222 -1.204300 -1.127011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0810288 1.5369503 1.3658012 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9198139942 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.20D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000580 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -312.397278974 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000246503 -0.000128075 -0.000023695 2 6 0.000041647 0.000074712 -0.000005656 3 1 -0.000034948 -0.000020813 -0.000004562 4 1 -0.000014551 -0.000005912 -0.000080964 5 1 0.000001539 -0.000053172 0.000063204 6 6 0.000109776 -0.000014222 0.000076622 7 1 0.000044907 0.000017825 -0.000027199 8 1 0.000056798 -0.000017600 0.000012223 9 1 -0.000075443 0.000015113 -0.000005344 10 8 0.000119257 0.000206560 0.000168655 11 6 0.000079221 -0.000161665 -0.000212877 12 6 0.000012705 0.000019427 0.000082520 13 1 0.000009132 -0.000023902 -0.000031948 14 1 -0.000031880 -0.000074508 0.000015302 15 1 -0.000001930 0.000052494 -0.000063757 16 6 -0.000045275 0.000125941 0.000014596 17 1 -0.000032468 0.000003720 0.000044790 18 1 -0.000042265 0.000042772 0.000008331 19 1 0.000056502 -0.000047921 -0.000021443 20 1 0.000008295 -0.000028611 0.000015977 21 1 -0.000014516 0.000017835 -0.000024776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246503 RMS 0.000074540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151802 RMS 0.000052658 Search for a local minimum. Step number 9 out of a maximum of 109 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 5 7 8 9 DE= -1.70D-05 DEPred=-1.49D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 1.2925D+00 2.1192D-01 Trust test= 1.14D+00 RLast= 7.06D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.00249 0.00369 Eigenvalues --- 0.00542 0.04228 0.04457 0.04728 0.05331 Eigenvalues --- 0.05421 0.05442 0.05479 0.05488 0.05535 Eigenvalues --- 0.05556 0.05567 0.05662 0.07061 0.07478 Eigenvalues --- 0.15093 0.15669 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16078 Eigenvalues --- 0.16145 0.16574 0.16654 0.18027 0.19588 Eigenvalues --- 0.20864 0.25927 0.28519 0.28519 0.28923 Eigenvalues --- 0.29577 0.32377 0.34740 0.34798 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34841 0.35289 Eigenvalues --- 0.35317 0.41362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.03501253D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18134 -0.16738 -0.01396 Iteration 1 RMS(Cart)= 0.00219143 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 7.49D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87607 -0.00003 -0.00008 -0.00006 -0.00014 2.87593 R2 2.88863 -0.00014 -0.00008 -0.00040 -0.00048 2.88815 R3 2.70463 0.00015 0.00025 0.00042 0.00067 2.70530 R4 2.07538 -0.00001 0.00001 -0.00007 -0.00006 2.07533 R5 2.06203 -0.00003 -0.00003 -0.00006 -0.00009 2.06195 R6 2.06496 -0.00004 -0.00005 -0.00010 -0.00015 2.06481 R7 2.06439 0.00006 0.00008 0.00012 0.00020 2.06460 R8 2.06360 0.00002 0.00003 0.00001 0.00004 2.06364 R9 2.06592 -0.00002 -0.00003 -0.00003 -0.00006 2.06586 R10 2.06460 0.00002 -0.00000 0.00007 0.00007 2.06466 R11 2.70463 0.00015 0.00025 0.00042 0.00067 2.70530 R12 2.87607 -0.00003 -0.00008 -0.00006 -0.00014 2.87593 R13 2.88863 -0.00014 -0.00008 -0.00040 -0.00048 2.88815 R14 2.07538 -0.00001 0.00001 -0.00007 -0.00006 2.07533 R15 2.06203 -0.00003 -0.00003 -0.00006 -0.00009 2.06195 R16 2.06496 -0.00004 -0.00005 -0.00010 -0.00015 2.06481 R17 2.06439 0.00006 0.00008 0.00012 0.00020 2.06460 R18 2.06360 0.00002 0.00003 0.00001 0.00004 2.06364 R19 2.06592 -0.00002 -0.00003 -0.00003 -0.00006 2.06586 R20 2.06460 0.00002 -0.00000 0.00007 0.00007 2.06466 A1 1.95771 0.00000 0.00021 -0.00020 0.00001 1.95772 A2 1.86642 -0.00006 0.00010 -0.00065 -0.00055 1.86588 A3 1.89697 0.00004 0.00021 0.00026 0.00047 1.89745 A4 1.93409 0.00006 -0.00020 0.00057 0.00036 1.93446 A5 1.90257 -0.00003 -0.00001 -0.00009 -0.00011 1.90246 A6 1.90503 -0.00001 -0.00031 0.00011 -0.00019 1.90483 A7 1.93053 -0.00000 0.00014 -0.00010 0.00005 1.93058 A8 1.92312 -0.00011 -0.00020 -0.00061 -0.00081 1.92231 A9 1.93252 0.00009 0.00009 0.00050 0.00059 1.93311 A10 1.88806 0.00005 0.00001 0.00020 0.00021 1.88828 A11 1.89705 -0.00004 -0.00007 -0.00016 -0.00023 1.89682 A12 1.89143 0.00002 0.00002 0.00018 0.00020 1.89163 A13 1.94649 -0.00007 -0.00034 -0.00020 -0.00055 1.94594 A14 1.93309 -0.00009 0.00012 -0.00079 -0.00067 1.93242 A15 1.92039 0.00013 0.00001 0.00097 0.00098 1.92137 A16 1.87997 0.00007 0.00015 0.00011 0.00026 1.88023 A17 1.88863 -0.00002 -0.00002 -0.00003 -0.00005 1.88858 A18 1.89366 -0.00001 0.00010 -0.00006 0.00004 1.89370 A19 2.02679 -0.00015 -0.00091 0.00025 -0.00066 2.02614 A20 1.86642 -0.00006 0.00010 -0.00065 -0.00055 1.86588 A21 1.93409 0.00006 -0.00020 0.00057 0.00036 1.93446 A22 1.90503 -0.00001 -0.00031 0.00011 -0.00019 1.90483 A23 1.95771 0.00000 0.00021 -0.00020 0.00001 1.95772 A24 1.89697 0.00004 0.00021 0.00026 0.00047 1.89745 A25 1.90257 -0.00003 -0.00001 -0.00009 -0.00011 1.90246 A26 1.93053 -0.00000 0.00014 -0.00010 0.00005 1.93058 A27 1.92312 -0.00011 -0.00020 -0.00061 -0.00081 1.92231 A28 1.93252 0.00009 0.00009 0.00050 0.00059 1.93311 A29 1.88806 0.00005 0.00001 0.00020 0.00021 1.88828 A30 1.89705 -0.00004 -0.00007 -0.00016 -0.00023 1.89682 A31 1.89143 0.00002 0.00002 0.00018 0.00020 1.89163 A32 1.94649 -0.00007 -0.00034 -0.00020 -0.00055 1.94594 A33 1.93309 -0.00009 0.00012 -0.00079 -0.00067 1.93242 A34 1.92039 0.00013 0.00001 0.00097 0.00098 1.92137 A35 1.87997 0.00007 0.00015 0.00011 0.00026 1.88023 A36 1.88863 -0.00002 -0.00002 -0.00003 -0.00005 1.88858 A37 1.89366 -0.00001 0.00010 -0.00006 0.00004 1.89370 D1 3.11618 -0.00001 -0.00144 0.00012 -0.00133 3.11485 D2 -1.08022 -0.00002 -0.00146 -0.00009 -0.00155 -1.08176 D3 1.01204 -0.00002 -0.00151 0.00006 -0.00145 1.01059 D4 -1.04324 0.00002 -0.00150 0.00026 -0.00123 -1.04447 D5 1.04355 0.00001 -0.00152 0.00006 -0.00146 1.04210 D6 3.13581 0.00002 -0.00156 0.00021 -0.00136 3.13445 D7 1.01122 0.00000 -0.00169 0.00018 -0.00151 1.00971 D8 3.09801 -0.00001 -0.00171 -0.00002 -0.00173 3.09628 D9 -1.09292 -0.00000 -0.00176 0.00013 -0.00164 -1.09456 D10 3.10878 -0.00001 -0.00321 0.00003 -0.00318 3.10560 D11 -1.08083 -0.00004 -0.00317 -0.00050 -0.00367 -1.08450 D12 1.01280 -0.00003 -0.00296 -0.00045 -0.00341 1.00939 D13 1.02421 0.00002 -0.00333 0.00059 -0.00274 1.02147 D14 3.11778 -0.00000 -0.00330 0.00007 -0.00323 3.11456 D15 -1.07177 0.00001 -0.00309 0.00012 -0.00297 -1.07474 D16 -1.07269 0.00002 -0.00282 0.00016 -0.00266 -1.07534 D17 1.02089 -0.00001 -0.00278 -0.00036 -0.00314 1.01775 D18 3.11452 0.00000 -0.00258 -0.00031 -0.00289 3.11163 D19 2.68231 0.00001 0.00090 0.00003 0.00092 2.68323 D20 -1.46228 0.00001 0.00109 -0.00029 0.00080 -1.46148 D21 0.63314 0.00000 0.00075 0.00001 0.00077 0.63391 D22 2.68231 0.00001 0.00090 0.00003 0.00092 2.68323 D23 -1.46228 0.00001 0.00109 -0.00029 0.00080 -1.46148 D24 0.63314 0.00000 0.00075 0.00001 0.00077 0.63391 D25 -1.04324 0.00002 -0.00150 0.00026 -0.00123 -1.04447 D26 1.04355 0.00001 -0.00152 0.00006 -0.00146 1.04210 D27 3.13581 0.00002 -0.00156 0.00021 -0.00136 3.13445 D28 3.11618 -0.00001 -0.00144 0.00012 -0.00133 3.11485 D29 -1.08022 -0.00002 -0.00146 -0.00009 -0.00155 -1.08176 D30 1.01204 -0.00002 -0.00151 0.00006 -0.00145 1.01059 D31 1.01122 0.00000 -0.00169 0.00018 -0.00151 1.00971 D32 3.09801 -0.00001 -0.00171 -0.00002 -0.00173 3.09628 D33 -1.09292 -0.00000 -0.00176 0.00013 -0.00164 -1.09456 D34 1.02421 0.00002 -0.00333 0.00059 -0.00274 1.02147 D35 3.11778 -0.00000 -0.00330 0.00007 -0.00323 3.11456 D36 -1.07177 0.00001 -0.00309 0.00012 -0.00297 -1.07474 D37 3.10878 -0.00001 -0.00321 0.00003 -0.00318 3.10560 D38 -1.08083 -0.00004 -0.00317 -0.00050 -0.00367 -1.08450 D39 1.01280 -0.00003 -0.00296 -0.00045 -0.00341 1.00939 D40 -1.07269 0.00002 -0.00282 0.00016 -0.00266 -1.07534 D41 1.02089 -0.00001 -0.00278 -0.00036 -0.00314 1.01775 D42 3.11452 0.00000 -0.00258 -0.00031 -0.00289 3.11163 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008512 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.017159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255688 0.002368 -0.126520 2 6 0 0.143429 -0.182116 1.330456 3 1 0 1.190721 -0.478510 1.407301 4 1 0 0.012972 0.754532 1.877774 5 1 0 -0.472897 -0.948212 1.806773 6 6 0 -1.728425 0.381980 -0.277416 7 1 0 -1.993942 0.546917 -1.323754 8 1 0 -2.373856 -0.411366 0.108750 9 1 0 -1.937986 1.299961 0.276759 10 8 0 0.591123 1.023855 -0.664026 11 6 0 0.819290 0.973820 -2.076425 12 6 0 1.133525 2.393866 -2.524570 13 1 0 0.300433 3.061264 -2.298491 14 1 0 2.019280 2.765430 -2.003737 15 1 0 1.326642 2.426942 -3.599395 16 6 0 1.949151 0.000329 -2.410430 17 1 0 1.728141 -1.007299 -2.052145 18 1 0 2.103440 -0.057007 -3.491176 19 1 0 2.880096 0.331821 -1.944414 20 1 0 -0.099320 0.641154 -2.577990 21 1 0 -0.071785 -0.937518 -0.663990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521876 0.000000 3 H 2.162394 1.091135 0.000000 4 H 2.157574 1.092652 1.768850 0.000000 5 H 2.165273 1.092537 1.774210 1.772130 0.000000 6 C 1.528342 2.531263 3.478523 2.795729 2.773014 7 H 2.179778 3.484921 4.318824 3.784256 3.788033 8 H 2.170983 2.807462 3.794331 3.191506 2.604829 9 H 2.162524 2.763896 3.772253 2.582050 3.088967 10 O 1.431585 2.373342 2.628119 2.620599 3.335571 11 C 2.429285 3.660576 3.792568 4.041526 4.521414 12 C 3.660576 4.741012 4.869643 4.829460 5.701807 13 H 3.792568 4.869643 5.201490 4.779627 5.790262 14 H 4.041526 4.829460 4.779627 4.809897 5.875548 15 H 4.521414 5.701807 5.790262 5.875548 6.622436 16 C 3.174518 4.157902 3.921680 4.765114 4.954881 17 H 2.943303 3.825471 3.540650 4.635744 4.442894 18 H 4.109735 5.206287 5.000579 5.818443 5.958189 19 H 3.639563 4.298634 3.839872 4.796688 5.191575 20 H 2.538150 4.001581 4.335942 4.458621 4.678867 21 H 1.098217 2.143540 2.468776 3.054633 2.503133 6 7 8 9 10 6 C 0.000000 7 H 1.092029 0.000000 8 H 1.093208 1.764855 0.000000 9 H 1.092573 1.769703 1.773937 0.000000 10 O 2.437575 2.710216 3.383511 2.712509 0.000000 11 C 3.174518 2.943303 4.109735 3.639563 1.431585 12 C 4.157902 3.825471 5.206287 4.298634 2.373342 13 H 3.921680 3.540650 5.000579 3.839872 2.628119 14 H 4.765114 4.635744 5.818443 4.796688 2.620599 15 H 4.954881 4.442894 5.958189 5.191575 3.335571 16 C 4.268486 4.126452 5.020374 4.901006 2.437575 17 H 4.126452 4.098785 4.674503 4.918102 2.710216 18 H 5.020374 4.674503 5.755973 5.689624 3.383511 19 H 4.901006 4.918102 5.689624 5.393035 2.712509 20 H 2.830865 2.274110 3.674219 3.458946 2.070370 21 H 2.152897 2.516649 2.484651 3.061703 2.070370 11 12 13 14 15 11 C 0.000000 12 C 1.521876 0.000000 13 H 2.162394 1.091135 0.000000 14 H 2.157574 1.092652 1.768850 0.000000 15 H 2.165273 1.092537 1.774210 1.772130 0.000000 16 C 1.528342 2.531263 3.478523 2.795729 2.773014 17 H 2.179778 3.484921 4.318824 3.784256 3.788033 18 H 2.170983 2.807462 3.794331 3.191506 2.604829 19 H 2.162524 2.763896 3.772253 2.582050 3.088967 20 H 1.098217 2.143540 2.468776 3.054633 2.503133 21 H 2.538150 4.001581 4.335942 4.458621 4.678867 16 17 18 19 20 16 C 0.000000 17 H 1.092029 0.000000 18 H 1.093208 1.764855 0.000000 19 H 1.092573 1.769703 1.773937 0.000000 20 H 2.152897 2.516649 2.484651 3.061703 0.000000 21 H 2.830865 2.274110 3.674219 3.458946 2.481201 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.330132 -1.168918 -0.226542 2 6 0 -0.000000 -2.370506 0.647132 3 1 0 1.059117 -2.375320 0.909472 4 1 0 -0.580374 -2.333869 1.572178 5 1 0 -0.236344 -3.302773 0.128809 6 6 0 -1.799494 -1.147524 -0.646478 7 1 0 -2.032505 -0.262555 -1.242350 8 1 0 -2.042687 -2.027371 -1.248001 9 1 0 -2.442227 -1.143124 0.237033 10 8 0 0.000000 -0.000000 0.531139 11 6 0 0.330132 1.168918 -0.226542 12 6 0 0.000000 2.370506 0.647132 13 1 0 -1.059117 2.375320 0.909472 14 1 0 0.580374 2.333869 1.572178 15 1 0 0.236344 3.302773 0.128809 16 6 0 1.799494 1.147524 -0.646478 17 1 0 2.032505 0.262555 -1.242350 18 1 0 2.042687 2.027371 -1.248001 19 1 0 2.442227 1.143124 0.237033 20 1 0 -0.298471 1.204161 -1.126372 21 1 0 0.298471 -1.204161 -1.126372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0814974 1.5366062 1.3662488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9253030401 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.20D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000137 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (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) = -312.397280082 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 -0.000048502 -0.000000024 -0.000003834 2 6 0.000013774 -0.000008289 0.000013443 3 1 -0.000000491 -0.000006633 0.000002838 4 1 -0.000004671 0.000006259 -0.000008741 5 1 0.000009864 0.000003433 0.000008986 6 6 0.000051809 0.000000753 -0.000005126 7 1 -0.000010568 0.000003779 -0.000002883 8 1 0.000000510 -0.000006812 0.000008606 9 1 -0.000021057 -0.000003987 -0.000010318 10 8 0.000014284 0.000024741 0.000020201 11 6 0.000030514 -0.000031133 -0.000021606 12 6 -0.000007631 0.000018928 -0.000004755 13 1 -0.000002164 0.000002034 -0.000006593 14 1 0.000002607 -0.000009834 0.000005823 15 1 -0.000000357 0.000013032 0.000004458 16 6 -0.000036522 0.000025726 0.000026746 17 1 0.000007868 -0.000008456 -0.000000935 18 1 -0.000000217 0.000007321 -0.000008190 19 1 0.000006872 -0.000020581 -0.000009743 20 1 0.000008166 -0.000016979 0.000002457 21 1 -0.000014088 0.000006721 -0.000010833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051809 RMS 0.000015625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033108 RMS 0.000012191 Search for a local minimum. Step number 10 out of a maximum of 109 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 5 7 8 9 10 DE= -1.11D-06 DEPred=-1.02D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.2925D+00 4.5229D-02 Trust test= 1.09D+00 RLast= 1.51D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00237 0.00261 0.00369 Eigenvalues --- 0.00532 0.04227 0.04503 0.04728 0.05273 Eigenvalues --- 0.05418 0.05426 0.05469 0.05485 0.05533 Eigenvalues --- 0.05563 0.05571 0.05653 0.07062 0.07384 Eigenvalues --- 0.13736 0.15321 0.15700 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16145 0.16572 0.16605 0.17974 0.19587 Eigenvalues --- 0.20938 0.26098 0.28519 0.28519 0.29065 Eigenvalues --- 0.29503 0.32377 0.34742 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34842 0.34888 0.35289 Eigenvalues --- 0.35530 0.41496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.31687053D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89060 0.15929 -0.06170 0.01181 Iteration 1 RMS(Cart)= 0.00092823 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87593 0.00002 0.00004 0.00004 0.00008 2.87600 R2 2.88815 -0.00002 0.00003 -0.00012 -0.00009 2.88805 R3 2.70530 0.00001 0.00001 0.00006 0.00007 2.70538 R4 2.07533 -0.00000 0.00001 -0.00002 -0.00001 2.07532 R5 2.06195 0.00000 -0.00000 0.00000 -0.00000 2.06195 R6 2.06481 0.00000 0.00001 -0.00001 -0.00000 2.06481 R7 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R8 2.06364 0.00001 0.00001 0.00001 0.00002 2.06365 R9 2.06586 0.00001 -0.00001 0.00003 0.00002 2.06588 R10 2.06466 -0.00000 -0.00000 -0.00001 -0.00001 2.06466 R11 2.70530 0.00001 0.00001 0.00006 0.00007 2.70538 R12 2.87593 0.00002 0.00004 0.00004 0.00008 2.87600 R13 2.88815 -0.00002 0.00003 -0.00012 -0.00009 2.88805 R14 2.07533 -0.00000 0.00001 -0.00002 -0.00001 2.07532 R15 2.06195 0.00000 -0.00000 0.00000 -0.00000 2.06195 R16 2.06481 0.00000 0.00001 -0.00001 -0.00000 2.06481 R17 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R18 2.06364 0.00001 0.00001 0.00001 0.00002 2.06365 R19 2.06586 0.00001 -0.00001 0.00003 0.00002 2.06588 R20 2.06466 -0.00000 -0.00000 -0.00001 -0.00001 2.06466 A1 1.95772 0.00002 0.00001 0.00008 0.00010 1.95782 A2 1.86588 -0.00003 0.00001 -0.00023 -0.00021 1.86567 A3 1.89745 0.00001 -0.00003 0.00015 0.00012 1.89756 A4 1.93446 0.00002 0.00004 0.00016 0.00020 1.93466 A5 1.90246 -0.00002 -0.00003 -0.00016 -0.00019 1.90226 A6 1.90483 0.00000 -0.00001 0.00000 -0.00001 1.90483 A7 1.93058 0.00000 -0.00001 0.00002 0.00001 1.93059 A8 1.92231 -0.00002 0.00005 -0.00022 -0.00017 1.92214 A9 1.93311 0.00002 -0.00001 0.00018 0.00017 1.93328 A10 1.88828 0.00001 -0.00002 0.00006 0.00004 1.88832 A11 1.89682 -0.00001 -0.00000 -0.00006 -0.00006 1.89675 A12 1.89163 -0.00000 -0.00001 0.00003 0.00001 1.89164 A13 1.94594 0.00001 0.00005 0.00004 0.00009 1.94604 A14 1.93242 -0.00002 0.00002 -0.00022 -0.00020 1.93222 A15 1.92137 0.00003 -0.00006 0.00034 0.00028 1.92165 A16 1.88023 0.00000 -0.00002 -0.00001 -0.00003 1.88020 A17 1.88858 -0.00002 0.00002 -0.00008 -0.00007 1.88851 A18 1.89370 -0.00001 0.00000 -0.00008 -0.00008 1.89363 A19 2.02614 0.00001 0.00001 0.00004 0.00004 2.02618 A20 1.86588 -0.00003 0.00001 -0.00023 -0.00021 1.86567 A21 1.93446 0.00002 0.00004 0.00016 0.00020 1.93466 A22 1.90483 0.00000 -0.00001 0.00000 -0.00001 1.90483 A23 1.95772 0.00002 0.00001 0.00008 0.00010 1.95782 A24 1.89745 0.00001 -0.00003 0.00015 0.00012 1.89756 A25 1.90246 -0.00002 -0.00003 -0.00016 -0.00019 1.90226 A26 1.93058 0.00000 -0.00001 0.00002 0.00001 1.93059 A27 1.92231 -0.00002 0.00005 -0.00022 -0.00017 1.92214 A28 1.93311 0.00002 -0.00001 0.00018 0.00017 1.93328 A29 1.88828 0.00001 -0.00002 0.00006 0.00004 1.88832 A30 1.89682 -0.00001 -0.00000 -0.00006 -0.00006 1.89675 A31 1.89163 -0.00000 -0.00001 0.00003 0.00001 1.89164 A32 1.94594 0.00001 0.00005 0.00004 0.00009 1.94604 A33 1.93242 -0.00002 0.00002 -0.00022 -0.00020 1.93222 A34 1.92137 0.00003 -0.00006 0.00034 0.00028 1.92165 A35 1.88023 0.00000 -0.00002 -0.00001 -0.00003 1.88020 A36 1.88858 -0.00002 0.00002 -0.00008 -0.00007 1.88851 A37 1.89370 -0.00001 0.00000 -0.00008 -0.00008 1.89363 D1 3.11485 -0.00001 -0.00009 -0.00034 -0.00043 3.11442 D2 -1.08176 -0.00001 -0.00008 -0.00040 -0.00048 -1.08225 D3 1.01059 -0.00001 -0.00007 -0.00040 -0.00047 1.01012 D4 -1.04447 0.00001 -0.00002 -0.00025 -0.00027 -1.04474 D5 1.04210 0.00001 -0.00002 -0.00030 -0.00032 1.04178 D6 3.13445 0.00001 -0.00001 -0.00030 -0.00031 3.13414 D7 1.00971 0.00000 -0.00004 -0.00029 -0.00033 1.00938 D8 3.09628 -0.00000 -0.00004 -0.00035 -0.00038 3.09589 D9 -1.09456 -0.00000 -0.00003 -0.00034 -0.00037 -1.09492 D10 3.10560 -0.00000 0.00008 0.00020 0.00029 3.10588 D11 -1.08450 -0.00001 0.00010 0.00007 0.00017 -1.08433 D12 1.00939 -0.00001 0.00007 0.00005 0.00012 1.00952 D13 1.02147 0.00001 0.00003 0.00033 0.00036 1.02182 D14 3.11456 0.00001 0.00004 0.00020 0.00024 3.11480 D15 -1.07474 0.00000 0.00002 0.00018 0.00019 -1.07455 D16 -1.07534 0.00001 0.00004 0.00033 0.00037 -1.07498 D17 1.01775 0.00000 0.00005 0.00020 0.00025 1.01800 D18 3.11163 0.00000 0.00003 0.00018 0.00020 3.11184 D19 2.68323 -0.00001 0.00069 -0.00016 0.00053 2.68377 D20 -1.46148 0.00001 0.00074 -0.00010 0.00064 -1.46085 D21 0.63391 -0.00000 0.00072 -0.00021 0.00051 0.63442 D22 2.68323 -0.00001 0.00069 -0.00016 0.00053 2.68377 D23 -1.46148 0.00001 0.00074 -0.00010 0.00064 -1.46085 D24 0.63391 -0.00000 0.00072 -0.00021 0.00051 0.63442 D25 -1.04447 0.00001 -0.00002 -0.00025 -0.00027 -1.04474 D26 1.04210 0.00001 -0.00002 -0.00030 -0.00032 1.04178 D27 3.13445 0.00001 -0.00001 -0.00030 -0.00031 3.13414 D28 3.11485 -0.00001 -0.00009 -0.00034 -0.00043 3.11442 D29 -1.08176 -0.00001 -0.00008 -0.00040 -0.00048 -1.08225 D30 1.01059 -0.00001 -0.00007 -0.00040 -0.00047 1.01012 D31 1.00971 0.00000 -0.00004 -0.00029 -0.00033 1.00938 D32 3.09628 -0.00000 -0.00004 -0.00035 -0.00038 3.09589 D33 -1.09456 -0.00000 -0.00003 -0.00034 -0.00037 -1.09492 D34 1.02147 0.00001 0.00003 0.00033 0.00036 1.02182 D35 3.11456 0.00001 0.00004 0.00020 0.00024 3.11480 D36 -1.07474 0.00000 0.00002 0.00018 0.00019 -1.07455 D37 3.10560 -0.00000 0.00008 0.00020 0.00029 3.10588 D38 -1.08450 -0.00001 0.00010 0.00007 0.00017 -1.08433 D39 1.00939 -0.00001 0.00007 0.00005 0.00012 1.00952 D40 -1.07534 0.00001 0.00004 0.00033 0.00037 -1.07498 D41 1.01775 0.00000 0.00005 0.00020 0.00025 1.01800 D42 3.11163 0.00000 0.00003 0.00018 0.00020 3.11184 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003053 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-6.536432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255522 0.002345 -0.126380 2 6 0 0.143487 -0.181400 1.330760 3 1 0 1.190793 -0.477675 1.407858 4 1 0 0.012897 0.755602 1.877438 5 1 0 -0.472757 -0.947255 1.807567 6 6 0 -1.728359 0.381170 -0.277773 7 1 0 -1.993873 0.545302 -1.324248 8 1 0 -2.373320 -0.412386 0.108771 9 1 0 -1.938760 1.299324 0.275789 10 8 0 0.591174 1.023944 -0.663954 11 6 0 0.819232 0.974030 -2.076413 12 6 0 1.134044 2.394148 -2.524059 13 1 0 0.301129 3.061761 -2.297961 14 1 0 2.019789 2.765112 -2.002786 15 1 0 1.327475 2.427671 -3.598812 16 6 0 1.948471 0.000075 -2.410941 17 1 0 1.726929 -1.007663 -2.053267 18 1 0 2.102504 -0.056681 -3.491763 19 1 0 2.879786 0.330582 -1.944977 20 1 0 -0.099551 0.641834 -2.577960 21 1 0 -0.071225 -0.937626 -0.663554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521916 0.000000 3 H 2.162437 1.091134 0.000000 4 H 2.157482 1.092650 1.768875 0.000000 5 H 2.165428 1.092535 1.774168 1.772136 0.000000 6 C 1.528292 2.531338 3.478566 2.795909 2.773066 7 H 2.179806 3.485036 4.318911 3.784461 3.788111 8 H 2.170799 2.807299 3.794047 3.191616 2.604637 9 H 2.162680 2.764283 3.772719 2.582610 3.089114 10 O 1.431623 2.373218 2.628080 2.620130 3.335564 11 C 2.429382 3.660667 3.792843 4.041141 4.521711 12 C 3.660667 4.740705 4.869350 4.828559 5.701734 13 H 3.792843 4.869350 5.201174 4.778640 5.790205 14 H 4.041141 4.828559 4.778640 4.808522 5.874797 15 H 4.521711 5.701734 5.790205 5.874797 6.622680 16 C 3.174399 4.158273 3.922442 4.765234 4.955359 17 H 2.943318 3.826440 3.542276 4.636534 4.443907 18 H 4.109693 5.206730 5.001474 5.818469 5.958858 19 H 3.639394 4.298827 3.840245 4.796931 5.191724 20 H 2.538408 4.001859 4.336477 4.458268 4.679458 21 H 1.098211 2.143658 2.468804 3.054626 2.503549 6 7 8 9 10 6 C 0.000000 7 H 1.092038 0.000000 8 H 1.093217 1.764849 0.000000 9 H 1.092569 1.769662 1.773891 0.000000 10 O 2.437730 2.710637 3.383545 2.712843 0.000000 11 C 3.174399 2.943318 4.109693 3.639394 1.431623 12 C 4.158273 3.826440 5.206730 4.298827 2.373218 13 H 3.922442 3.542276 5.001474 3.840245 2.628080 14 H 4.765234 4.636534 5.818469 4.796931 2.620130 15 H 4.955359 4.443907 5.958858 5.191724 3.335564 16 C 4.267870 4.125560 5.019657 4.900727 2.437730 17 H 4.125560 4.097259 4.673415 4.917719 2.710637 18 H 5.019657 4.673415 5.755291 5.689026 3.383545 19 H 4.900727 4.917719 5.689026 5.393390 2.712843 20 H 2.830515 2.273667 3.674225 3.458159 2.070393 21 H 2.152706 2.516380 2.484353 3.061699 2.070393 11 12 13 14 15 11 C 0.000000 12 C 1.521916 0.000000 13 H 2.162437 1.091134 0.000000 14 H 2.157482 1.092650 1.768875 0.000000 15 H 2.165428 1.092535 1.774168 1.772136 0.000000 16 C 1.528292 2.531338 3.478566 2.795909 2.773066 17 H 2.179806 3.485036 4.318911 3.784461 3.788111 18 H 2.170799 2.807299 3.794047 3.191616 2.604637 19 H 2.162680 2.764283 3.772719 2.582610 3.089114 20 H 1.098211 2.143658 2.468804 3.054626 2.503549 21 H 2.538408 4.001859 4.336477 4.458268 4.679458 16 17 18 19 20 16 C 0.000000 17 H 1.092038 0.000000 18 H 1.093217 1.764849 0.000000 19 H 1.092569 1.769662 1.773891 0.000000 20 H 2.152706 2.516380 2.484353 3.061699 0.000000 21 H 2.830515 2.273667 3.674225 3.458159 2.482024 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.329839 -1.169051 -0.226440 2 6 0 -0.000000 -2.370353 0.647808 3 1 0 1.059059 -2.375173 0.910384 4 1 0 -0.580610 -2.333101 1.572680 5 1 0 -0.236300 -3.302898 0.129971 6 6 0 -1.798900 -1.147884 -0.647260 7 1 0 -2.031643 -0.263270 -1.243779 8 1 0 -2.041498 -2.028085 -1.248522 9 1 0 -2.442412 -1.143148 0.235676 10 8 0 0.000000 -0.000000 0.531234 11 6 0 0.329839 1.169051 -0.226440 12 6 0 0.000000 2.370353 0.647808 13 1 0 -1.059059 2.375173 0.910384 14 1 0 0.580610 2.333101 1.572680 15 1 0 0.236300 3.302898 0.129971 16 6 0 1.798900 1.147884 -0.647260 17 1 0 2.031643 0.263270 -1.243779 18 1 0 2.041498 2.028085 -1.248522 19 1 0 2.442412 1.143148 0.235676 20 1 0 -0.299137 1.204420 -1.125998 21 1 0 0.299137 -1.204420 -1.125998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0812582 1.5363585 1.3664672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9226964813 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.21D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000068 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (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) = -312.397280147 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 -0.000007196 0.000002152 0.000001083 2 6 0.000000311 -0.000006353 -0.000000123 3 1 0.000000133 0.000000604 -0.000000918 4 1 -0.000001151 0.000002931 -0.000000354 5 1 0.000002122 0.000003460 -0.000000240 6 6 0.000017338 0.000002312 -0.000001417 7 1 -0.000004065 0.000000016 0.000000625 8 1 -0.000003909 -0.000002002 0.000001721 9 1 -0.000004280 -0.000000179 -0.000001351 10 8 0.000000208 0.000000360 0.000000294 11 6 0.000006550 -0.000003270 -0.000001996 12 6 -0.000003933 0.000000080 -0.000004999 13 1 -0.000000173 -0.000000673 0.000000862 14 1 0.000002293 -0.000000954 0.000001969 15 1 0.000000470 0.000001029 0.000003905 16 6 -0.000010892 0.000008853 0.000010533 17 1 0.000003013 -0.000001837 -0.000002111 18 1 0.000002261 -0.000000852 -0.000004051 19 1 0.000002113 -0.000003574 -0.000001714 20 1 0.000000756 -0.000002712 0.000000210 21 1 -0.000001971 0.000000608 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017338 RMS 0.000003989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007410 RMS 0.000002456 Search for a local minimum. Step number 11 out of a maximum of 109 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 5 7 8 9 10 11 DE= -6.56D-08 DEPred=-6.54D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.54D-03 DXMaxT set to 7.69D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00237 0.00258 0.00369 Eigenvalues --- 0.00595 0.04226 0.04481 0.04727 0.05217 Eigenvalues --- 0.05407 0.05426 0.05473 0.05484 0.05532 Eigenvalues --- 0.05568 0.05571 0.05663 0.07063 0.07490 Eigenvalues --- 0.12326 0.15296 0.15734 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16130 Eigenvalues --- 0.16154 0.16573 0.16685 0.17930 0.19587 Eigenvalues --- 0.20953 0.26072 0.28519 0.28519 0.28890 Eigenvalues --- 0.29830 0.32377 0.34751 0.34787 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34864 0.34906 0.35308 Eigenvalues --- 0.35593 0.41650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-3.11280115D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22308 -0.21649 -0.02549 0.02455 -0.00565 Iteration 1 RMS(Cart)= 0.00023806 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87600 -0.00000 0.00000 -0.00000 0.00000 2.87600 R2 2.88805 -0.00001 -0.00002 -0.00001 -0.00003 2.88802 R3 2.70538 -0.00000 -0.00001 0.00001 -0.00001 2.70537 R4 2.07532 0.00000 -0.00001 0.00001 0.00000 2.07532 R5 2.06195 0.00000 0.00000 -0.00000 -0.00000 2.06194 R6 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R7 2.06459 -0.00000 -0.00001 -0.00000 -0.00001 2.06458 R8 2.06365 0.00000 0.00000 0.00000 0.00000 2.06366 R9 2.06588 0.00000 0.00001 0.00001 0.00002 2.06590 R10 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R11 2.70538 -0.00000 -0.00001 0.00001 -0.00001 2.70537 R12 2.87600 -0.00000 0.00000 -0.00000 0.00000 2.87600 R13 2.88805 -0.00001 -0.00002 -0.00001 -0.00003 2.88802 R14 2.07532 0.00000 -0.00001 0.00001 0.00000 2.07532 R15 2.06195 0.00000 0.00000 -0.00000 -0.00000 2.06194 R16 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R17 2.06459 -0.00000 -0.00001 -0.00000 -0.00001 2.06458 R18 2.06365 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.06588 0.00000 0.00001 0.00001 0.00002 2.06590 R20 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 A1 1.95782 0.00000 0.00002 -0.00000 0.00002 1.95784 A2 1.86567 -0.00001 -0.00003 0.00000 -0.00002 1.86564 A3 1.89756 0.00000 0.00002 0.00001 0.00003 1.89759 A4 1.93466 0.00000 0.00001 -0.00001 0.00000 1.93466 A5 1.90226 -0.00000 -0.00002 0.00000 -0.00002 1.90224 A6 1.90483 0.00000 0.00001 -0.00001 -0.00000 1.90483 A7 1.93059 -0.00000 0.00001 -0.00002 -0.00001 1.93058 A8 1.92214 -0.00000 -0.00003 -0.00000 -0.00003 1.92210 A9 1.93328 0.00000 0.00002 0.00002 0.00004 1.93332 A10 1.88832 0.00000 0.00001 -0.00001 0.00000 1.88832 A11 1.89675 0.00000 -0.00000 0.00001 0.00001 1.89676 A12 1.89164 -0.00000 0.00000 -0.00000 -0.00000 1.89164 A13 1.94604 0.00000 0.00001 0.00001 0.00002 1.94606 A14 1.93222 -0.00000 -0.00002 0.00002 -0.00000 1.93221 A15 1.92165 0.00001 0.00005 -0.00000 0.00005 1.92170 A16 1.88020 -0.00000 -0.00000 -0.00002 -0.00002 1.88018 A17 1.88851 -0.00000 -0.00002 0.00000 -0.00002 1.88849 A18 1.89363 -0.00000 -0.00002 -0.00001 -0.00003 1.89360 A19 2.02618 0.00001 0.00002 0.00000 0.00002 2.02620 A20 1.86567 -0.00001 -0.00003 0.00000 -0.00002 1.86564 A21 1.93466 0.00000 0.00001 -0.00001 0.00000 1.93466 A22 1.90483 0.00000 0.00001 -0.00001 -0.00000 1.90483 A23 1.95782 0.00000 0.00002 -0.00000 0.00002 1.95784 A24 1.89756 0.00000 0.00002 0.00001 0.00003 1.89759 A25 1.90226 -0.00000 -0.00002 0.00000 -0.00002 1.90224 A26 1.93059 -0.00000 0.00001 -0.00002 -0.00001 1.93058 A27 1.92214 -0.00000 -0.00003 -0.00000 -0.00003 1.92210 A28 1.93328 0.00000 0.00002 0.00002 0.00004 1.93332 A29 1.88832 0.00000 0.00001 -0.00001 0.00000 1.88832 A30 1.89675 0.00000 -0.00000 0.00001 0.00001 1.89676 A31 1.89164 -0.00000 0.00000 -0.00000 -0.00000 1.89164 A32 1.94604 0.00000 0.00001 0.00001 0.00002 1.94606 A33 1.93222 -0.00000 -0.00002 0.00002 -0.00000 1.93221 A34 1.92165 0.00001 0.00005 -0.00000 0.00005 1.92170 A35 1.88020 -0.00000 -0.00000 -0.00002 -0.00002 1.88018 A36 1.88851 -0.00000 -0.00002 0.00000 -0.00002 1.88849 A37 1.89363 -0.00000 -0.00002 -0.00001 -0.00003 1.89360 D1 3.11442 0.00000 -0.00003 0.00002 -0.00001 3.11441 D2 -1.08225 -0.00000 -0.00003 -0.00001 -0.00004 -1.08229 D3 1.01012 -0.00000 -0.00004 0.00000 -0.00004 1.01008 D4 -1.04474 0.00000 -0.00003 0.00001 -0.00001 -1.04475 D5 1.04178 0.00000 -0.00003 -0.00001 -0.00004 1.04173 D6 3.13414 0.00000 -0.00004 -0.00000 -0.00004 3.13410 D7 1.00938 0.00000 -0.00002 0.00001 -0.00001 1.00937 D8 3.09589 -0.00000 -0.00003 -0.00001 -0.00004 3.09585 D9 -1.09492 -0.00000 -0.00004 -0.00000 -0.00004 -1.09497 D10 3.10588 -0.00000 0.00010 0.00000 0.00010 3.10598 D11 -1.08433 -0.00000 0.00009 -0.00000 0.00008 -1.08424 D12 1.00952 -0.00000 0.00008 -0.00000 0.00008 1.00959 D13 1.02182 0.00000 0.00012 -0.00000 0.00011 1.02194 D14 3.11480 0.00000 0.00010 -0.00000 0.00010 3.11490 D15 -1.07455 0.00000 0.00010 -0.00001 0.00009 -1.07445 D16 -1.07498 0.00000 0.00012 0.00001 0.00013 -1.07485 D17 1.01800 0.00000 0.00011 0.00001 0.00012 1.01811 D18 3.11184 -0.00000 0.00011 0.00000 0.00011 3.11195 D19 2.68377 -0.00000 -0.00022 0.00000 -0.00021 2.68356 D20 -1.46085 -0.00000 -0.00021 0.00000 -0.00020 -1.46105 D21 0.63442 -0.00000 -0.00023 -0.00000 -0.00023 0.63419 D22 2.68377 -0.00000 -0.00022 0.00000 -0.00021 2.68356 D23 -1.46085 -0.00000 -0.00021 0.00000 -0.00020 -1.46105 D24 0.63442 -0.00000 -0.00023 -0.00000 -0.00023 0.63419 D25 -1.04474 0.00000 -0.00003 0.00001 -0.00001 -1.04475 D26 1.04178 0.00000 -0.00003 -0.00001 -0.00004 1.04173 D27 3.13414 0.00000 -0.00004 -0.00000 -0.00004 3.13410 D28 3.11442 0.00000 -0.00003 0.00002 -0.00001 3.11441 D29 -1.08225 -0.00000 -0.00003 -0.00001 -0.00004 -1.08229 D30 1.01012 -0.00000 -0.00004 0.00000 -0.00004 1.01008 D31 1.00938 0.00000 -0.00002 0.00001 -0.00001 1.00937 D32 3.09589 -0.00000 -0.00003 -0.00001 -0.00004 3.09585 D33 -1.09492 -0.00000 -0.00004 -0.00000 -0.00004 -1.09497 D34 1.02182 0.00000 0.00012 -0.00000 0.00011 1.02194 D35 3.11480 0.00000 0.00010 -0.00000 0.00010 3.11490 D36 -1.07455 0.00000 0.00010 -0.00001 0.00009 -1.07445 D37 3.10588 -0.00000 0.00010 0.00000 0.00010 3.10598 D38 -1.08433 -0.00000 0.00009 -0.00000 0.00008 -1.08424 D39 1.00952 -0.00000 0.00008 -0.00000 0.00008 1.00959 D40 -1.07498 0.00000 0.00012 0.00001 0.00013 -1.07485 D41 1.01800 0.00000 0.00011 0.00001 0.00012 1.01811 D42 3.11184 -0.00000 0.00011 0.00000 0.00011 3.11195 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.926867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5283 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4316 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5219 -DE/DX = 0.0 ! ! R13 R(11,16) 1.5283 -DE/DX = 0.0 ! ! R14 R(11,20) 1.0982 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0926 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0925 -DE/DX = 0.0 ! ! R18 R(16,17) 1.092 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0932 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1748 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.8948 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.7224 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.8476 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.9917 -DE/DX = 0.0 ! ! A6 A(10,1,21) 109.1385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6145 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.1305 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.7689 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1927 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.676 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.383 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4997 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.7078 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.1026 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2036 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4968 -DE/DX = 0.0 ! ! A19 A(1,10,11) 116.0916 -DE/DX = 0.0 ! ! A20 A(10,11,12) 106.8948 -DE/DX = 0.0 ! ! A21 A(10,11,16) 110.8476 -DE/DX = 0.0 ! ! A22 A(10,11,20) 109.1385 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.1748 -DE/DX = 0.0 ! ! A24 A(12,11,20) 108.7224 -DE/DX = 0.0 ! ! A25 A(16,11,20) 108.9917 -DE/DX = 0.0 ! ! A26 A(11,12,13) 110.6145 -DE/DX = 0.0 ! ! A27 A(11,12,14) 110.1305 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.7689 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1927 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.676 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.383 -DE/DX = 0.0 ! ! A32 A(11,16,17) 111.4997 -DE/DX = 0.0 ! ! A33 A(11,16,18) 110.7078 -DE/DX = 0.0 ! ! A34 A(11,16,19) 110.1026 -DE/DX = 0.0 ! ! A35 A(17,16,18) 107.7275 -DE/DX = 0.0 ! ! A36 A(17,16,19) 108.2036 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.4968 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.4434 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.0082 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.8756 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8591 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.6893 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.5731 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.8332 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 177.3816 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) -62.7346 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.954 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -62.1273 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 57.841 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.5461 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.4647 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.5669 -DE/DX = 0.0 ! ! D16 D(21,1,6,7) -61.5917 -DE/DX = 0.0 ! ! D17 D(21,1,6,8) 58.3269 -DE/DX = 0.0 ! ! D18 D(21,1,6,9) 178.2953 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 153.7686 -DE/DX = 0.0 ! ! D20 D(6,1,10,11) -83.7004 -DE/DX = 0.0 ! ! D21 D(21,1,10,11) 36.3498 -DE/DX = 0.0 ! ! D22 D(1,10,11,12) 153.7686 -DE/DX = 0.0 ! ! D23 D(1,10,11,16) -83.7004 -DE/DX = 0.0 ! ! D24 D(1,10,11,20) 36.3498 -DE/DX = 0.0 ! ! D25 D(10,11,12,13) -59.8591 -DE/DX = 0.0 ! ! D26 D(10,11,12,14) 59.6893 -DE/DX = 0.0 ! ! D27 D(10,11,12,15) 179.5731 -DE/DX = 0.0 ! ! D28 D(16,11,12,13) 178.4434 -DE/DX = 0.0 ! ! D29 D(16,11,12,14) -62.0082 -DE/DX = 0.0 ! ! D30 D(16,11,12,15) 57.8756 -DE/DX = 0.0 ! ! D31 D(20,11,12,13) 57.8332 -DE/DX = 0.0 ! ! D32 D(20,11,12,14) 177.3816 -DE/DX = 0.0 ! ! D33 D(20,11,12,15) -62.7346 -DE/DX = 0.0 ! ! D34 D(10,11,16,17) 58.5461 -DE/DX = 0.0 ! ! D35 D(10,11,16,18) 178.4647 -DE/DX = 0.0 ! ! D36 D(10,11,16,19) -61.5669 -DE/DX = 0.0 ! ! D37 D(12,11,16,17) 177.954 -DE/DX = 0.0 ! ! D38 D(12,11,16,18) -62.1273 -DE/DX = 0.0 ! ! D39 D(12,11,16,19) 57.841 -DE/DX = 0.0 ! ! D40 D(20,11,16,17) -61.5917 -DE/DX = 0.0 ! ! D41 D(20,11,16,18) 58.3269 -DE/DX = 0.0 ! ! D42 D(20,11,16,19) 178.2953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255522 0.002345 -0.126380 2 6 0 0.143487 -0.181400 1.330760 3 1 0 1.190793 -0.477675 1.407858 4 1 0 0.012897 0.755602 1.877438 5 1 0 -0.472757 -0.947255 1.807567 6 6 0 -1.728359 0.381170 -0.277773 7 1 0 -1.993873 0.545302 -1.324248 8 1 0 -2.373320 -0.412386 0.108771 9 1 0 -1.938760 1.299324 0.275789 10 8 0 0.591174 1.023944 -0.663954 11 6 0 0.819232 0.974030 -2.076413 12 6 0 1.134044 2.394148 -2.524059 13 1 0 0.301129 3.061761 -2.297961 14 1 0 2.019789 2.765112 -2.002786 15 1 0 1.327475 2.427671 -3.598812 16 6 0 1.948471 0.000075 -2.410941 17 1 0 1.726929 -1.007663 -2.053267 18 1 0 2.102504 -0.056681 -3.491763 19 1 0 2.879786 0.330582 -1.944977 20 1 0 -0.099551 0.641834 -2.577960 21 1 0 -0.071225 -0.937626 -0.663554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521916 0.000000 3 H 2.162437 1.091134 0.000000 4 H 2.157482 1.092650 1.768875 0.000000 5 H 2.165428 1.092535 1.774168 1.772136 0.000000 6 C 1.528292 2.531338 3.478566 2.795909 2.773066 7 H 2.179806 3.485036 4.318911 3.784461 3.788111 8 H 2.170799 2.807299 3.794047 3.191616 2.604637 9 H 2.162680 2.764283 3.772719 2.582610 3.089114 10 O 1.431623 2.373218 2.628080 2.620130 3.335564 11 C 2.429382 3.660667 3.792843 4.041141 4.521711 12 C 3.660667 4.740705 4.869350 4.828559 5.701734 13 H 3.792843 4.869350 5.201174 4.778640 5.790205 14 H 4.041141 4.828559 4.778640 4.808522 5.874797 15 H 4.521711 5.701734 5.790205 5.874797 6.622680 16 C 3.174399 4.158273 3.922442 4.765234 4.955359 17 H 2.943318 3.826440 3.542276 4.636534 4.443907 18 H 4.109693 5.206730 5.001474 5.818469 5.958858 19 H 3.639394 4.298827 3.840245 4.796931 5.191724 20 H 2.538408 4.001859 4.336477 4.458268 4.679458 21 H 1.098211 2.143658 2.468804 3.054626 2.503549 6 7 8 9 10 6 C 0.000000 7 H 1.092038 0.000000 8 H 1.093217 1.764849 0.000000 9 H 1.092569 1.769662 1.773891 0.000000 10 O 2.437730 2.710637 3.383545 2.712843 0.000000 11 C 3.174399 2.943318 4.109693 3.639394 1.431623 12 C 4.158273 3.826440 5.206730 4.298827 2.373218 13 H 3.922442 3.542276 5.001474 3.840245 2.628080 14 H 4.765234 4.636534 5.818469 4.796931 2.620130 15 H 4.955359 4.443907 5.958858 5.191724 3.335564 16 C 4.267870 4.125560 5.019657 4.900727 2.437730 17 H 4.125560 4.097259 4.673415 4.917719 2.710637 18 H 5.019657 4.673415 5.755291 5.689026 3.383545 19 H 4.900727 4.917719 5.689026 5.393390 2.712843 20 H 2.830515 2.273667 3.674225 3.458159 2.070393 21 H 2.152706 2.516380 2.484353 3.061699 2.070393 11 12 13 14 15 11 C 0.000000 12 C 1.521916 0.000000 13 H 2.162437 1.091134 0.000000 14 H 2.157482 1.092650 1.768875 0.000000 15 H 2.165428 1.092535 1.774168 1.772136 0.000000 16 C 1.528292 2.531338 3.478566 2.795909 2.773066 17 H 2.179806 3.485036 4.318911 3.784461 3.788111 18 H 2.170799 2.807299 3.794047 3.191616 2.604637 19 H 2.162680 2.764283 3.772719 2.582610 3.089114 20 H 1.098211 2.143658 2.468804 3.054626 2.503549 21 H 2.538408 4.001859 4.336477 4.458268 4.679458 16 17 18 19 20 16 C 0.000000 17 H 1.092038 0.000000 18 H 1.093217 1.764849 0.000000 19 H 1.092569 1.769662 1.773891 0.000000 20 H 2.152706 2.516380 2.484353 3.061699 0.000000 21 H 2.830515 2.273667 3.674225 3.458159 2.482024 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.329839 -1.169051 -0.226440 2 6 0 0.000000 -2.370353 0.647808 3 1 0 1.059059 -2.375173 0.910384 4 1 0 -0.580610 -2.333101 1.572680 5 1 0 -0.236300 -3.302898 0.129971 6 6 0 -1.798900 -1.147884 -0.647260 7 1 0 -2.031643 -0.263270 -1.243779 8 1 0 -2.041498 -2.028085 -1.248522 9 1 0 -2.442412 -1.143148 0.235676 10 8 0 -0.000000 -0.000000 0.531234 11 6 0 0.329839 1.169051 -0.226440 12 6 0 -0.000000 2.370353 0.647808 13 1 0 -1.059059 2.375173 0.910384 14 1 0 0.580610 2.333101 1.572680 15 1 0 0.236300 3.302898 0.129971 16 6 0 1.798900 1.147884 -0.647260 17 1 0 2.031643 0.263270 -1.243779 18 1 0 2.041498 2.028085 -1.248522 19 1 0 2.442412 1.143148 0.235676 20 1 0 -0.299137 1.204420 -1.125998 21 1 0 0.299137 -1.204420 -1.125998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0812582 1.5363585 1.3664672 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11424 -10.21976 -10.21975 -10.15742 -10.15742 Alpha occ. eigenvalues -- -10.15551 -10.15551 -1.02607 -0.79944 -0.75091 Alpha occ. eigenvalues -- -0.69189 -0.68892 -0.60173 -0.56921 -0.50656 Alpha occ. eigenvalues -- -0.46626 -0.45287 -0.42306 -0.41983 -0.41035 Alpha occ. eigenvalues -- -0.38916 -0.38848 -0.37077 -0.36774 -0.35944 Alpha occ. eigenvalues -- -0.34708 -0.34088 -0.30557 -0.25435 Alpha virt. eigenvalues -- 0.00287 0.02021 0.02190 0.02512 0.04458 Alpha virt. eigenvalues -- 0.04694 0.04789 0.05829 0.06275 0.07300 Alpha virt. eigenvalues -- 0.08082 0.08258 0.08598 0.08854 0.10283 Alpha virt. eigenvalues -- 0.10485 0.11157 0.11766 0.12091 0.12586 Alpha virt. eigenvalues -- 0.13634 0.15004 0.15065 0.17680 0.18183 Alpha virt. eigenvalues -- 0.18829 0.18878 0.19506 0.20337 0.21914 Alpha virt. eigenvalues -- 0.22320 0.22846 0.23956 0.24286 0.24592 Alpha virt. eigenvalues -- 0.24594 0.25111 0.25845 0.27520 0.27645 Alpha virt. eigenvalues -- 0.28421 0.28466 0.29053 0.29805 0.35081 Alpha virt. eigenvalues -- 0.36092 0.36398 0.39202 0.39776 0.40366 Alpha virt. eigenvalues -- 0.42746 0.45310 0.46019 0.47538 0.47713 Alpha virt. eigenvalues -- 0.48921 0.50030 0.50742 0.52999 0.54017 Alpha virt. eigenvalues -- 0.55278 0.56052 0.56760 0.56824 0.59310 Alpha virt. eigenvalues -- 0.60439 0.60892 0.61271 0.61334 0.63386 Alpha virt. eigenvalues -- 0.63744 0.64796 0.65393 0.67276 0.67958 Alpha virt. eigenvalues -- 0.68701 0.70680 0.71096 0.72648 0.73843 Alpha virt. eigenvalues -- 0.75228 0.75590 0.78506 0.82049 0.83338 Alpha virt. eigenvalues -- 0.86867 0.88694 0.91726 0.92685 0.92887 Alpha virt. eigenvalues -- 0.95365 0.95993 0.99811 1.01910 1.05178 Alpha virt. eigenvalues -- 1.06924 1.09685 1.09933 1.10830 1.12480 Alpha virt. eigenvalues -- 1.13827 1.14973 1.21573 1.22162 1.23074 Alpha virt. eigenvalues -- 1.23710 1.25115 1.27169 1.29059 1.30401 Alpha virt. eigenvalues -- 1.31782 1.34537 1.35875 1.36803 1.37129 Alpha virt. eigenvalues -- 1.38458 1.43843 1.46979 1.47402 1.47841 Alpha virt. eigenvalues -- 1.49769 1.51708 1.56980 1.62309 1.70981 Alpha virt. eigenvalues -- 1.72759 1.73629 1.77161 1.79771 1.81397 Alpha virt. eigenvalues -- 1.84206 1.88057 1.88116 1.89994 1.90126 Alpha virt. eigenvalues -- 1.95124 1.96318 2.01976 2.02830 2.09678 Alpha virt. eigenvalues -- 2.11984 2.17758 2.17829 2.18831 2.19090 Alpha virt. eigenvalues -- 2.21895 2.23363 2.25212 2.27090 2.29006 Alpha virt. eigenvalues -- 2.30413 2.32082 2.33646 2.34500 2.36189 Alpha virt. eigenvalues -- 2.38257 2.38931 2.39399 2.41079 2.42228 Alpha virt. eigenvalues -- 2.43760 2.45506 2.45952 2.48810 2.51068 Alpha virt. eigenvalues -- 2.52840 2.55546 2.64680 2.67804 2.68700 Alpha virt. eigenvalues -- 2.69920 2.70864 2.72297 2.73841 2.74502 Alpha virt. eigenvalues -- 2.80496 2.81566 2.83235 2.88100 2.88147 Alpha virt. eigenvalues -- 2.95152 3.07244 3.07360 3.20741 3.21544 Alpha virt. eigenvalues -- 3.22759 3.25143 3.28053 3.28132 3.30287 Alpha virt. eigenvalues -- 3.30902 3.33112 3.36466 3.40009 3.43250 Alpha virt. eigenvalues -- 3.44347 3.46285 3.49271 3.49681 3.50205 Alpha virt. eigenvalues -- 3.52071 3.56679 3.57565 3.59564 3.60291 Alpha virt. eigenvalues -- 3.60634 3.62277 3.63576 3.64920 3.65816 Alpha virt. eigenvalues -- 3.66239 3.68929 3.73711 3.86115 3.92204 Alpha virt. eigenvalues -- 4.06985 4.17280 4.21632 4.21868 4.22954 Alpha virt. eigenvalues -- 4.25315 4.25528 4.28147 4.28804 4.30204 Alpha virt. eigenvalues -- 4.38815 4.40670 4.52584 4.55833 5.21155 Alpha virt. eigenvalues -- 5.42187 5.80089 7.06796 7.07266 7.17885 Alpha virt. eigenvalues -- 7.38835 7.56810 23.83627 23.91585 24.01805 Alpha virt. eigenvalues -- 24.02154 24.03262 24.06694 50.02695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263048 0.294231 -0.031558 -0.026018 -0.059500 0.009295 2 C 0.294231 5.273234 0.399533 0.420750 0.419124 -0.212018 3 H -0.031558 0.399533 0.562440 -0.027856 -0.027349 0.018376 4 H -0.026018 0.420750 -0.027856 0.553053 -0.032106 -0.014310 5 H -0.059500 0.419124 -0.027349 -0.032106 0.572266 0.001199 6 C 0.009295 -0.212018 0.018376 -0.014310 0.001199 5.439460 7 H -0.039049 0.012393 -0.000363 -0.000257 0.000127 0.405428 8 H -0.030824 -0.004682 -0.000082 0.000287 -0.000052 0.398191 9 H -0.043978 -0.005878 -0.000219 0.003702 0.000047 0.431021 10 O 0.339767 -0.138930 -0.002993 -0.007962 0.013280 -0.122031 11 C -0.212315 -0.075762 -0.000319 -0.007548 0.003694 0.097306 12 C -0.075762 -0.016709 -0.000650 0.002139 0.000258 0.064545 13 H -0.000319 -0.000650 -0.000002 0.000013 -0.000000 -0.001077 14 H -0.007548 0.002139 0.000013 -0.000008 0.000002 0.001387 15 H 0.003694 0.000258 -0.000000 0.000002 -0.000001 -0.000932 16 C 0.097306 0.064545 -0.001077 0.001387 -0.000932 -0.106118 17 H 0.001074 -0.000935 0.000108 0.000003 0.000044 -0.000599 18 H 0.000118 -0.000376 0.000005 -0.000001 -0.000002 0.002810 19 H -0.002495 0.000391 -0.000061 0.000008 0.000001 -0.001500 20 H 0.008821 -0.004723 0.000008 -0.000033 0.000086 0.004375 21 H 0.425119 -0.033923 -0.008390 0.008532 -0.005668 -0.073840 7 8 9 10 11 12 1 C -0.039049 -0.030824 -0.043978 0.339767 -0.212315 -0.075762 2 C 0.012393 -0.004682 -0.005878 -0.138930 -0.075762 -0.016709 3 H -0.000363 -0.000082 -0.000219 -0.002993 -0.000319 -0.000650 4 H -0.000257 0.000287 0.003702 -0.007962 -0.007548 0.002139 5 H 0.000127 -0.000052 0.000047 0.013280 0.003694 0.000258 6 C 0.405428 0.398191 0.431021 -0.122031 0.097306 0.064545 7 H 0.582034 -0.028527 -0.029899 -0.006565 0.001074 -0.000935 8 H -0.028527 0.570093 -0.030589 0.010236 0.000118 -0.000376 9 H -0.029899 -0.030589 0.551212 -0.004079 -0.002495 0.000391 10 O -0.006565 0.010236 -0.004079 8.187787 0.339767 -0.138930 11 C 0.001074 0.000118 -0.002495 0.339767 5.263048 0.294231 12 C -0.000935 -0.000376 0.000391 -0.138930 0.294231 5.273234 13 H 0.000108 0.000005 -0.000061 -0.002993 -0.031558 0.399533 14 H 0.000003 -0.000001 0.000008 -0.007962 -0.026018 0.420750 15 H 0.000044 -0.000002 0.000001 0.013280 -0.059500 0.419124 16 C -0.000599 0.002810 -0.001500 -0.122031 0.009295 -0.212018 17 H 0.000048 0.000032 0.000003 -0.006565 -0.039049 0.012393 18 H 0.000032 -0.000013 -0.000000 0.010236 -0.030824 -0.004682 19 H 0.000003 -0.000000 0.000007 -0.004079 -0.043978 -0.005878 20 H 0.004269 -0.000945 0.000026 -0.046284 0.425119 -0.033923 21 H -0.007408 -0.002908 0.008071 -0.046284 0.008821 -0.004723 13 14 15 16 17 18 1 C -0.000319 -0.007548 0.003694 0.097306 0.001074 0.000118 2 C -0.000650 0.002139 0.000258 0.064545 -0.000935 -0.000376 3 H -0.000002 0.000013 -0.000000 -0.001077 0.000108 0.000005 4 H 0.000013 -0.000008 0.000002 0.001387 0.000003 -0.000001 5 H -0.000000 0.000002 -0.000001 -0.000932 0.000044 -0.000002 6 C -0.001077 0.001387 -0.000932 -0.106118 -0.000599 0.002810 7 H 0.000108 0.000003 0.000044 -0.000599 0.000048 0.000032 8 H 0.000005 -0.000001 -0.000002 0.002810 0.000032 -0.000013 9 H -0.000061 0.000008 0.000001 -0.001500 0.000003 -0.000000 10 O -0.002993 -0.007962 0.013280 -0.122031 -0.006565 0.010236 11 C -0.031558 -0.026018 -0.059500 0.009295 -0.039049 -0.030824 12 C 0.399533 0.420750 0.419124 -0.212018 0.012393 -0.004682 13 H 0.562440 -0.027856 -0.027349 0.018376 -0.000363 -0.000082 14 H -0.027856 0.553053 -0.032106 -0.014310 -0.000257 0.000287 15 H -0.027349 -0.032106 0.572266 0.001199 0.000127 -0.000052 16 C 0.018376 -0.014310 0.001199 5.439460 0.405428 0.398191 17 H -0.000363 -0.000257 0.000127 0.405428 0.582034 -0.028527 18 H -0.000082 0.000287 -0.000052 0.398191 -0.028527 0.570093 19 H -0.000219 0.003702 0.000047 0.431021 -0.029899 -0.030589 20 H -0.008390 0.008532 -0.005668 -0.073840 -0.007408 -0.002908 21 H 0.000008 -0.000033 0.000086 0.004375 0.004269 -0.000945 19 20 21 1 C -0.002495 0.008821 0.425119 2 C 0.000391 -0.004723 -0.033923 3 H -0.000061 0.000008 -0.008390 4 H 0.000008 -0.000033 0.008532 5 H 0.000001 0.000086 -0.005668 6 C -0.001500 0.004375 -0.073840 7 H 0.000003 0.004269 -0.007408 8 H -0.000000 -0.000945 -0.002908 9 H 0.000007 0.000026 0.008071 10 O -0.004079 -0.046284 -0.046284 11 C -0.043978 0.425119 0.008821 12 C -0.005878 -0.033923 -0.004723 13 H -0.000219 -0.008390 0.000008 14 H 0.003702 0.008532 -0.000033 15 H 0.000047 -0.005668 0.000086 16 C 0.431021 -0.073840 0.004375 17 H -0.029899 -0.007408 0.004269 18 H -0.030589 -0.002908 -0.000945 19 H 0.551212 0.008071 0.000026 20 H 0.008071 0.666576 -0.004560 21 H 0.000026 -0.004560 0.666576 Mulliken charges: 1 1 C 0.086894 2 C -0.392011 3 H 0.120437 4 H 0.126222 5 H 0.115484 6 C -0.340969 7 H 0.108039 8 H 0.117228 9 H 0.124207 10 O -0.256664 11 C 0.086894 12 C -0.392011 13 H 0.120437 14 H 0.126222 15 H 0.115484 16 C -0.340969 17 H 0.108039 18 H 0.117228 19 H 0.124207 20 H 0.062800 21 H 0.062800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.029868 6 C 0.008506 10 O -0.256664 11 C 0.149694 12 C -0.029868 16 C 0.008506 Electronic spatial extent (au): = 1024.7297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.2720 Tot= 1.2720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2182 YY= -44.8813 ZZ= -47.9198 XY= 0.6160 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5451 YY= 1.7918 ZZ= -1.2467 XY= 0.6160 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.5962 XYY= -0.0000 XXY= -0.0000 XXZ= 2.3635 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5339 XYZ= 0.4903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.7079 YYYY= -841.0973 ZZZZ= -193.1031 XXXY= -113.8148 XXXZ= 0.0000 YYYX= -102.3846 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -209.9553 XXZZ= -99.1750 YYZZ= -170.7182 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -34.1250 N-N= 3.369226964813D+02 E-N=-1.400337616162D+03 KE= 3.109547947557D+02 Symmetry A KE= 1.851439329065D+02 Symmetry B KE= 1.258108618491D+02 B after Tr= 0.038910 0.061160 0.051207 Rot= 1.000000 -0.000275 -0.000476 -0.000389 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 O,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 C,11,B11,10,A10,1,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 C,11,B15,12,A14,13,D13,0 H,16,B16,11,A15,12,D14,0 H,16,B17,11,A16,12,D15,0 H,16,B18,11,A17,12,D16,0 H,11,B19,12,A18,13,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.52191573 B2=1.09113447 B3=1.09264991 B4=1.09253544 B5=1.52829227 B6=1.09203808 B7=1.09321711 B8=1.09256855 B9=1.43162286 B10=1.43162286 B11=1.52191573 B12=1.09113447 B13=1.09264991 B14=1.09253544 B15=1.52829227 B16=1.09203808 B17=1.09321711 B18=1.09256855 B19=1.09821078 B20=1.09821078 A1=110.61447166 A2=110.13047308 A3=110.76891288 A4=112.17475335 A5=111.49971679 A6=110.70783363 A7=110.10257448 A8=106.89478729 A9=116.09162465 A10=106.89478729 A11=110.61447166 A12=110.13047308 A13=110.76891288 A14=112.17475335 A15=111.49971679 A16=110.70783363 A17=110.10257448 A18=108.72242521 A19=108.72242521 D1=119.54840943 D2=-120.56777522 D3=178.44337841 D4=177.95403841 D5=-62.12732672 D6=57.84104056 D7=-59.8590891 D8=153.76863598 D9=153.76863598 D10=-59.8590891 D11=59.68932033 D12=179.57313568 D13=178.44337841 D14=177.95403841 D15=-62.12732672 D16=57.84104056 D17=57.83322327 D18=57.83322327 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\22-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H14O diisopropyl ether\\0, 1\C,-0.2555218194,0.0023445598,-0.1263799495\C,0.143486599,-0.18140043 87,1.3307602499\H,1.1907934122,-0.4776752369,1.4078583708\H,0.01289685 2,0.755602292,1.8774375116\H,-0.4727567471,-0.9472551467,1.8075667059\ C,-1.728358785,0.3811698242,-0.277773343\H,-1.9938729126,0.545301807,- 1.3242484325\H,-2.3733202621,-0.4123864613,0.1087712941\H,-1.938760139 3,1.2993235476,0.2757887996\O,0.5911741236,1.0239436181,-0.6639535365\ C,0.8192322138,0.9740304834,-2.0764131656\C,1.1340438543,2.3941480921, -2.5240593561\H,0.3011293802,3.0617613144,-2.2979609233\H,2.0197885968 ,2.7651121818,-2.0027861808\H,1.3274750491,2.4276706715,-3.5988124911\ C,1.948470863,0.0000754771,-2.4109411716\H,1.726928838,-1.0076625086,- 2.0532674991\H,2.1025041358,-0.0566808307,-3.4917631338\H,2.8797864282 ,0.3305817957,-1.9449766592\H,-0.0995514226,0.6418335951,-2.5779595542 \H,-0.0712245925,-0.9376263315,-0.6635542033\\Version=ES64L-G16RevC.01 \State=1-A\HF=-312.3972801\RMSD=3.689e-09\RMSF=3.989e-06\Dipole=-0.204 3048,-0.3538663,-0.2889306\Quadrupole=-0.2462666,-0.3784883,0.624755,0 .2244372,-0.7561476,-0.830346\PG=C02 [C2(O1),X(C6H14)]\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 19 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 19 minutes 34.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 22 18:30:03 2025. 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-1704971/199659/Gau-1693930.chk" ------------------------ C6H14O diisopropyl ether ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2555218194,0.0023445598,-0.1263799495 C,0,0.143486599,-0.1814004387,1.3307602499 H,0,1.1907934122,-0.4776752369,1.4078583708 H,0,0.012896852,0.755602292,1.8774375116 H,0,-0.4727567471,-0.9472551467,1.8075667059 C,0,-1.728358785,0.3811698242,-0.277773343 H,0,-1.9938729126,0.545301807,-1.3242484325 H,0,-2.3733202621,-0.4123864613,0.1087712941 H,0,-1.9387601393,1.2993235476,0.2757887996 O,0,0.5911741236,1.0239436181,-0.6639535365 C,0,0.8192322138,0.9740304834,-2.0764131656 C,0,1.1340438543,2.3941480921,-2.5240593561 H,0,0.3011293802,3.0617613144,-2.2979609233 H,0,2.0197885968,2.7651121818,-2.0027861808 H,0,1.3274750491,2.4276706715,-3.5988124911 C,0,1.948470863,0.0000754771,-2.4109411716 H,0,1.726928838,-1.0076625086,-2.0532674991 H,0,2.1025041358,-0.0566808307,-3.4917631338 H,0,2.8797864282,0.3305817957,-1.9449766592 H,0,-0.0995514226,0.6418335951,-2.5779595542 H,0,-0.0712245925,-0.9376263315,-0.6635542033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5283 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4316 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0925 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4316 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5219 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.5283 calculate D2E/DX2 analytically ! ! R14 R(11,20) 1.0982 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0925 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.092 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1748 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.8948 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.7224 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.8476 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 108.9917 calculate D2E/DX2 analytically ! ! A6 A(10,1,21) 109.1385 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6145 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.1305 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.7689 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1927 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.676 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.383 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.4997 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.7078 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.1026 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7275 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2036 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4968 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 116.0916 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 106.8948 calculate D2E/DX2 analytically ! ! A21 A(10,11,16) 110.8476 calculate D2E/DX2 analytically ! ! A22 A(10,11,20) 109.1385 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 112.1748 calculate D2E/DX2 analytically ! ! A24 A(12,11,20) 108.7224 calculate D2E/DX2 analytically ! ! A25 A(16,11,20) 108.9917 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 110.6145 calculate D2E/DX2 analytically ! ! A27 A(11,12,14) 110.1305 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 110.7689 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1927 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.676 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.383 calculate D2E/DX2 analytically ! ! A32 A(11,16,17) 111.4997 calculate D2E/DX2 analytically ! ! A33 A(11,16,18) 110.7078 calculate D2E/DX2 analytically ! ! A34 A(11,16,19) 110.1026 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 107.7275 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 108.2036 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.4968 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.4434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.0082 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.8756 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -59.8591 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 59.6893 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 179.5731 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 57.8332 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,4) 177.3816 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,5) -62.7346 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 177.954 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -62.1273 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 57.841 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 58.5461 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 178.4647 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -61.5669 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,7) -61.5917 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,8) 58.3269 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,9) 178.2953 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 153.7686 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,11) -83.7004 calculate D2E/DX2 analytically ! ! D21 D(21,1,10,11) 36.3498 calculate D2E/DX2 analytically ! ! D22 D(1,10,11,12) 153.7686 calculate D2E/DX2 analytically ! ! D23 D(1,10,11,16) -83.7004 calculate D2E/DX2 analytically ! ! D24 D(1,10,11,20) 36.3498 calculate D2E/DX2 analytically ! ! D25 D(10,11,12,13) -59.8591 calculate D2E/DX2 analytically ! ! D26 D(10,11,12,14) 59.6893 calculate D2E/DX2 analytically ! ! D27 D(10,11,12,15) 179.5731 calculate D2E/DX2 analytically ! ! D28 D(16,11,12,13) 178.4434 calculate D2E/DX2 analytically ! ! D29 D(16,11,12,14) -62.0082 calculate D2E/DX2 analytically ! ! D30 D(16,11,12,15) 57.8756 calculate D2E/DX2 analytically ! ! D31 D(20,11,12,13) 57.8332 calculate D2E/DX2 analytically ! ! D32 D(20,11,12,14) 177.3816 calculate D2E/DX2 analytically ! ! D33 D(20,11,12,15) -62.7346 calculate D2E/DX2 analytically ! ! D34 D(10,11,16,17) 58.5461 calculate D2E/DX2 analytically ! ! D35 D(10,11,16,18) 178.4647 calculate D2E/DX2 analytically ! ! D36 D(10,11,16,19) -61.5669 calculate D2E/DX2 analytically ! ! D37 D(12,11,16,17) 177.954 calculate D2E/DX2 analytically ! ! D38 D(12,11,16,18) -62.1273 calculate D2E/DX2 analytically ! ! D39 D(12,11,16,19) 57.841 calculate D2E/DX2 analytically ! ! D40 D(20,11,16,17) -61.5917 calculate D2E/DX2 analytically ! ! D41 D(20,11,16,18) 58.3269 calculate D2E/DX2 analytically ! ! D42 D(20,11,16,19) 178.2953 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 -0.255522 0.002345 -0.126380 2 6 0 0.143487 -0.181400 1.330760 3 1 0 1.190793 -0.477675 1.407858 4 1 0 0.012897 0.755602 1.877438 5 1 0 -0.472757 -0.947255 1.807567 6 6 0 -1.728359 0.381170 -0.277773 7 1 0 -1.993873 0.545302 -1.324248 8 1 0 -2.373320 -0.412386 0.108771 9 1 0 -1.938760 1.299324 0.275789 10 8 0 0.591174 1.023944 -0.663954 11 6 0 0.819232 0.974030 -2.076413 12 6 0 1.134044 2.394148 -2.524059 13 1 0 0.301129 3.061761 -2.297961 14 1 0 2.019789 2.765112 -2.002786 15 1 0 1.327475 2.427671 -3.598812 16 6 0 1.948471 0.000075 -2.410941 17 1 0 1.726929 -1.007663 -2.053267 18 1 0 2.102504 -0.056681 -3.491763 19 1 0 2.879786 0.330582 -1.944977 20 1 0 -0.099551 0.641834 -2.577960 21 1 0 -0.071225 -0.937626 -0.663554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521916 0.000000 3 H 2.162437 1.091134 0.000000 4 H 2.157482 1.092650 1.768875 0.000000 5 H 2.165428 1.092535 1.774168 1.772136 0.000000 6 C 1.528292 2.531338 3.478566 2.795909 2.773066 7 H 2.179806 3.485036 4.318911 3.784461 3.788111 8 H 2.170799 2.807299 3.794047 3.191616 2.604637 9 H 2.162680 2.764283 3.772719 2.582610 3.089114 10 O 1.431623 2.373218 2.628080 2.620130 3.335564 11 C 2.429382 3.660667 3.792843 4.041141 4.521711 12 C 3.660667 4.740705 4.869350 4.828559 5.701734 13 H 3.792843 4.869350 5.201174 4.778640 5.790205 14 H 4.041141 4.828559 4.778640 4.808522 5.874797 15 H 4.521711 5.701734 5.790205 5.874797 6.622680 16 C 3.174399 4.158273 3.922442 4.765234 4.955359 17 H 2.943318 3.826440 3.542276 4.636534 4.443907 18 H 4.109693 5.206730 5.001474 5.818469 5.958858 19 H 3.639394 4.298827 3.840245 4.796931 5.191724 20 H 2.538408 4.001859 4.336477 4.458268 4.679458 21 H 1.098211 2.143658 2.468804 3.054626 2.503549 6 7 8 9 10 6 C 0.000000 7 H 1.092038 0.000000 8 H 1.093217 1.764849 0.000000 9 H 1.092569 1.769662 1.773891 0.000000 10 O 2.437730 2.710637 3.383545 2.712843 0.000000 11 C 3.174399 2.943318 4.109693 3.639394 1.431623 12 C 4.158273 3.826440 5.206730 4.298827 2.373218 13 H 3.922442 3.542276 5.001474 3.840245 2.628080 14 H 4.765234 4.636534 5.818469 4.796931 2.620130 15 H 4.955359 4.443907 5.958858 5.191724 3.335564 16 C 4.267870 4.125560 5.019657 4.900727 2.437730 17 H 4.125560 4.097259 4.673415 4.917719 2.710637 18 H 5.019657 4.673415 5.755291 5.689026 3.383545 19 H 4.900727 4.917719 5.689026 5.393390 2.712843 20 H 2.830515 2.273667 3.674225 3.458159 2.070393 21 H 2.152706 2.516380 2.484353 3.061699 2.070393 11 12 13 14 15 11 C 0.000000 12 C 1.521916 0.000000 13 H 2.162437 1.091134 0.000000 14 H 2.157482 1.092650 1.768875 0.000000 15 H 2.165428 1.092535 1.774168 1.772136 0.000000 16 C 1.528292 2.531338 3.478566 2.795909 2.773066 17 H 2.179806 3.485036 4.318911 3.784461 3.788111 18 H 2.170799 2.807299 3.794047 3.191616 2.604637 19 H 2.162680 2.764283 3.772719 2.582610 3.089114 20 H 1.098211 2.143658 2.468804 3.054626 2.503549 21 H 2.538408 4.001859 4.336477 4.458268 4.679458 16 17 18 19 20 16 C 0.000000 17 H 1.092038 0.000000 18 H 1.093217 1.764849 0.000000 19 H 1.092569 1.769662 1.773891 0.000000 20 H 2.152706 2.516380 2.484353 3.061699 0.000000 21 H 2.830515 2.273667 3.674225 3.458159 2.482024 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 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 -0.329839 -1.169051 -0.226440 2 6 0 -0.000000 -2.370353 0.647808 3 1 0 1.059059 -2.375173 0.910384 4 1 0 -0.580610 -2.333101 1.572680 5 1 0 -0.236300 -3.302898 0.129971 6 6 0 -1.798900 -1.147884 -0.647260 7 1 0 -2.031643 -0.263270 -1.243779 8 1 0 -2.041498 -2.028085 -1.248522 9 1 0 -2.442412 -1.143148 0.235676 10 8 0 -0.000000 -0.000000 0.531234 11 6 0 0.329839 1.169051 -0.226440 12 6 0 0.000000 2.370353 0.647808 13 1 0 -1.059059 2.375173 0.910384 14 1 0 0.580610 2.333101 1.572680 15 1 0 0.236300 3.302898 0.129971 16 6 0 1.798900 1.147884 -0.647260 17 1 0 2.031643 0.263270 -1.243779 18 1 0 2.041498 2.028085 -1.248522 19 1 0 2.442412 1.143148 0.235676 20 1 0 -0.299137 1.204420 -1.125998 21 1 0 0.299137 -1.204420 -1.125998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0812582 1.5363585 1.3664672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 141 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 135 symmetry adapted basis functions of B symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9226964813 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 273 RedAO= T EigKep= 3.21D-05 NBF= 138 135 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 138 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199659/Gau-1693930.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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (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) = -312.397280147 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 273 NOA= 29 NOB= 29 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.43278331D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.97D-14 2.78D-09 XBig12= 5.05D+01 1.68D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.97D-14 2.78D-09 XBig12= 6.76D+00 4.24D-01. 36 vectors produced by pass 2 Test12= 1.97D-14 2.78D-09 XBig12= 1.18D-01 4.66D-02. 36 vectors produced by pass 3 Test12= 1.97D-14 2.78D-09 XBig12= 1.07D-03 3.75D-03. 36 vectors produced by pass 4 Test12= 1.97D-14 2.78D-09 XBig12= 5.29D-06 2.82D-04. 33 vectors produced by pass 5 Test12= 1.97D-14 2.78D-09 XBig12= 1.51D-08 1.10D-05. 10 vectors produced by pass 6 Test12= 1.97D-14 2.78D-09 XBig12= 2.11D-11 6.16D-07. 3 vectors produced by pass 7 Test12= 1.97D-14 2.78D-09 XBig12= 3.31D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.74D-15 Solved reduced A of dimension 226 with 36 vectors. Isotropic polarizability for W= 0.000000 80.74 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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11424 -10.21976 -10.21975 -10.15742 -10.15742 Alpha occ. eigenvalues -- -10.15551 -10.15551 -1.02607 -0.79944 -0.75091 Alpha occ. eigenvalues -- -0.69189 -0.68892 -0.60173 -0.56921 -0.50656 Alpha occ. eigenvalues -- -0.46626 -0.45287 -0.42306 -0.41983 -0.41035 Alpha occ. eigenvalues -- -0.38916 -0.38848 -0.37077 -0.36774 -0.35944 Alpha occ. eigenvalues -- -0.34708 -0.34088 -0.30557 -0.25435 Alpha virt. eigenvalues -- 0.00287 0.02021 0.02190 0.02512 0.04458 Alpha virt. eigenvalues -- 0.04694 0.04789 0.05829 0.06275 0.07300 Alpha virt. eigenvalues -- 0.08082 0.08258 0.08598 0.08854 0.10283 Alpha virt. eigenvalues -- 0.10485 0.11157 0.11766 0.12091 0.12586 Alpha virt. eigenvalues -- 0.13634 0.15004 0.15065 0.17680 0.18183 Alpha virt. eigenvalues -- 0.18829 0.18878 0.19506 0.20337 0.21914 Alpha virt. eigenvalues -- 0.22320 0.22847 0.23956 0.24286 0.24592 Alpha virt. eigenvalues -- 0.24594 0.25111 0.25845 0.27520 0.27645 Alpha virt. eigenvalues -- 0.28421 0.28466 0.29053 0.29805 0.35081 Alpha virt. eigenvalues -- 0.36092 0.36398 0.39202 0.39776 0.40366 Alpha virt. eigenvalues -- 0.42746 0.45310 0.46019 0.47538 0.47713 Alpha virt. eigenvalues -- 0.48921 0.50030 0.50742 0.52999 0.54017 Alpha virt. eigenvalues -- 0.55278 0.56052 0.56760 0.56824 0.59310 Alpha virt. eigenvalues -- 0.60439 0.60892 0.61271 0.61334 0.63386 Alpha virt. eigenvalues -- 0.63744 0.64796 0.65393 0.67276 0.67958 Alpha virt. eigenvalues -- 0.68701 0.70680 0.71096 0.72648 0.73843 Alpha virt. eigenvalues -- 0.75228 0.75590 0.78506 0.82049 0.83338 Alpha virt. eigenvalues -- 0.86867 0.88694 0.91726 0.92685 0.92887 Alpha virt. eigenvalues -- 0.95365 0.95993 0.99811 1.01910 1.05178 Alpha virt. eigenvalues -- 1.06924 1.09685 1.09933 1.10830 1.12480 Alpha virt. eigenvalues -- 1.13827 1.14973 1.21573 1.22162 1.23074 Alpha virt. eigenvalues -- 1.23710 1.25115 1.27169 1.29059 1.30401 Alpha virt. eigenvalues -- 1.31782 1.34537 1.35875 1.36803 1.37129 Alpha virt. eigenvalues -- 1.38458 1.43843 1.46979 1.47402 1.47841 Alpha virt. eigenvalues -- 1.49769 1.51708 1.56980 1.62309 1.70981 Alpha virt. eigenvalues -- 1.72759 1.73629 1.77161 1.79771 1.81397 Alpha virt. eigenvalues -- 1.84206 1.88057 1.88116 1.89994 1.90126 Alpha virt. eigenvalues -- 1.95124 1.96318 2.01976 2.02830 2.09678 Alpha virt. eigenvalues -- 2.11984 2.17758 2.17829 2.18831 2.19090 Alpha virt. eigenvalues -- 2.21895 2.23363 2.25212 2.27090 2.29006 Alpha virt. eigenvalues -- 2.30413 2.32082 2.33646 2.34500 2.36189 Alpha virt. eigenvalues -- 2.38257 2.38931 2.39399 2.41079 2.42228 Alpha virt. eigenvalues -- 2.43760 2.45506 2.45952 2.48810 2.51068 Alpha virt. eigenvalues -- 2.52840 2.55546 2.64680 2.67804 2.68700 Alpha virt. eigenvalues -- 2.69920 2.70864 2.72297 2.73841 2.74502 Alpha virt. eigenvalues -- 2.80496 2.81566 2.83235 2.88100 2.88147 Alpha virt. eigenvalues -- 2.95152 3.07244 3.07360 3.20741 3.21544 Alpha virt. eigenvalues -- 3.22759 3.25143 3.28053 3.28132 3.30287 Alpha virt. eigenvalues -- 3.30902 3.33112 3.36466 3.40009 3.43250 Alpha virt. eigenvalues -- 3.44347 3.46285 3.49271 3.49681 3.50205 Alpha virt. eigenvalues -- 3.52071 3.56679 3.57565 3.59564 3.60291 Alpha virt. eigenvalues -- 3.60634 3.62277 3.63576 3.64920 3.65816 Alpha virt. eigenvalues -- 3.66239 3.68929 3.73711 3.86115 3.92204 Alpha virt. eigenvalues -- 4.06985 4.17280 4.21632 4.21868 4.22954 Alpha virt. eigenvalues -- 4.25315 4.25528 4.28147 4.28804 4.30204 Alpha virt. eigenvalues -- 4.38815 4.40670 4.52584 4.55833 5.21155 Alpha virt. eigenvalues -- 5.42187 5.80089 7.06796 7.07266 7.17885 Alpha virt. eigenvalues -- 7.38835 7.56810 23.83627 23.91585 24.01805 Alpha virt. eigenvalues -- 24.02154 24.03262 24.06694 50.02695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263048 0.294231 -0.031558 -0.026018 -0.059500 0.009295 2 C 0.294231 5.273234 0.399533 0.420750 0.419124 -0.212018 3 H -0.031558 0.399533 0.562439 -0.027856 -0.027349 0.018376 4 H -0.026018 0.420750 -0.027856 0.553053 -0.032106 -0.014310 5 H -0.059500 0.419124 -0.027349 -0.032106 0.572266 0.001199 6 C 0.009295 -0.212018 0.018376 -0.014310 0.001199 5.439460 7 H -0.039049 0.012393 -0.000363 -0.000257 0.000127 0.405428 8 H -0.030824 -0.004682 -0.000082 0.000287 -0.000052 0.398191 9 H -0.043978 -0.005878 -0.000219 0.003702 0.000047 0.431021 10 O 0.339767 -0.138930 -0.002993 -0.007962 0.013280 -0.122031 11 C -0.212315 -0.075762 -0.000319 -0.007548 0.003694 0.097306 12 C -0.075762 -0.016709 -0.000650 0.002139 0.000258 0.064545 13 H -0.000319 -0.000650 -0.000002 0.000013 -0.000000 -0.001077 14 H -0.007548 0.002139 0.000013 -0.000008 0.000002 0.001387 15 H 0.003694 0.000258 -0.000000 0.000002 -0.000001 -0.000932 16 C 0.097306 0.064545 -0.001077 0.001387 -0.000932 -0.106118 17 H 0.001074 -0.000935 0.000108 0.000003 0.000044 -0.000599 18 H 0.000118 -0.000376 0.000005 -0.000001 -0.000002 0.002810 19 H -0.002495 0.000391 -0.000061 0.000008 0.000001 -0.001500 20 H 0.008821 -0.004723 0.000008 -0.000033 0.000086 0.004375 21 H 0.425119 -0.033923 -0.008390 0.008532 -0.005668 -0.073840 7 8 9 10 11 12 1 C -0.039049 -0.030824 -0.043978 0.339767 -0.212315 -0.075762 2 C 0.012393 -0.004682 -0.005878 -0.138930 -0.075762 -0.016709 3 H -0.000363 -0.000082 -0.000219 -0.002993 -0.000319 -0.000650 4 H -0.000257 0.000287 0.003702 -0.007962 -0.007548 0.002139 5 H 0.000127 -0.000052 0.000047 0.013280 0.003694 0.000258 6 C 0.405428 0.398191 0.431021 -0.122031 0.097306 0.064545 7 H 0.582034 -0.028527 -0.029899 -0.006565 0.001074 -0.000935 8 H -0.028527 0.570094 -0.030589 0.010236 0.000118 -0.000376 9 H -0.029899 -0.030589 0.551212 -0.004079 -0.002495 0.000391 10 O -0.006565 0.010236 -0.004079 8.187787 0.339767 -0.138930 11 C 0.001074 0.000118 -0.002495 0.339767 5.263048 0.294231 12 C -0.000935 -0.000376 0.000391 -0.138930 0.294231 5.273234 13 H 0.000108 0.000005 -0.000061 -0.002993 -0.031558 0.399533 14 H 0.000003 -0.000001 0.000008 -0.007962 -0.026018 0.420750 15 H 0.000044 -0.000002 0.000001 0.013280 -0.059500 0.419124 16 C -0.000599 0.002810 -0.001500 -0.122031 0.009295 -0.212018 17 H 0.000048 0.000032 0.000003 -0.006565 -0.039049 0.012393 18 H 0.000032 -0.000013 -0.000000 0.010236 -0.030824 -0.004682 19 H 0.000003 -0.000000 0.000007 -0.004079 -0.043978 -0.005878 20 H 0.004269 -0.000945 0.000026 -0.046284 0.425119 -0.033923 21 H -0.007408 -0.002908 0.008071 -0.046284 0.008821 -0.004723 13 14 15 16 17 18 1 C -0.000319 -0.007548 0.003694 0.097306 0.001074 0.000118 2 C -0.000650 0.002139 0.000258 0.064545 -0.000935 -0.000376 3 H -0.000002 0.000013 -0.000000 -0.001077 0.000108 0.000005 4 H 0.000013 -0.000008 0.000002 0.001387 0.000003 -0.000001 5 H -0.000000 0.000002 -0.000001 -0.000932 0.000044 -0.000002 6 C -0.001077 0.001387 -0.000932 -0.106118 -0.000599 0.002810 7 H 0.000108 0.000003 0.000044 -0.000599 0.000048 0.000032 8 H 0.000005 -0.000001 -0.000002 0.002810 0.000032 -0.000013 9 H -0.000061 0.000008 0.000001 -0.001500 0.000003 -0.000000 10 O -0.002993 -0.007962 0.013280 -0.122031 -0.006565 0.010236 11 C -0.031558 -0.026018 -0.059500 0.009295 -0.039049 -0.030824 12 C 0.399533 0.420750 0.419124 -0.212018 0.012393 -0.004682 13 H 0.562439 -0.027856 -0.027349 0.018376 -0.000363 -0.000082 14 H -0.027856 0.553053 -0.032106 -0.014310 -0.000257 0.000287 15 H -0.027349 -0.032106 0.572266 0.001199 0.000127 -0.000052 16 C 0.018376 -0.014310 0.001199 5.439460 0.405428 0.398191 17 H -0.000363 -0.000257 0.000127 0.405428 0.582034 -0.028527 18 H -0.000082 0.000287 -0.000052 0.398191 -0.028527 0.570094 19 H -0.000219 0.003702 0.000047 0.431021 -0.029899 -0.030589 20 H -0.008390 0.008532 -0.005668 -0.073840 -0.007408 -0.002908 21 H 0.000008 -0.000033 0.000086 0.004375 0.004269 -0.000945 19 20 21 1 C -0.002495 0.008821 0.425119 2 C 0.000391 -0.004723 -0.033923 3 H -0.000061 0.000008 -0.008390 4 H 0.000008 -0.000033 0.008532 5 H 0.000001 0.000086 -0.005668 6 C -0.001500 0.004375 -0.073840 7 H 0.000003 0.004269 -0.007408 8 H -0.000000 -0.000945 -0.002908 9 H 0.000007 0.000026 0.008071 10 O -0.004079 -0.046284 -0.046284 11 C -0.043978 0.425119 0.008821 12 C -0.005878 -0.033923 -0.004723 13 H -0.000219 -0.008390 0.000008 14 H 0.003702 0.008532 -0.000033 15 H 0.000047 -0.005668 0.000086 16 C 0.431021 -0.073840 0.004375 17 H -0.029899 -0.007408 0.004269 18 H -0.030589 -0.002908 -0.000945 19 H 0.551212 0.008071 0.000026 20 H 0.008071 0.666576 -0.004560 21 H 0.000026 -0.004560 0.666576 Mulliken charges: 1 1 C 0.086894 2 C -0.392011 3 H 0.120437 4 H 0.126222 5 H 0.115484 6 C -0.340969 7 H 0.108039 8 H 0.117228 9 H 0.124207 10 O -0.256664 11 C 0.086894 12 C -0.392011 13 H 0.120437 14 H 0.126222 15 H 0.115484 16 C -0.340969 17 H 0.108039 18 H 0.117228 19 H 0.124207 20 H 0.062800 21 H 0.062800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.029868 6 C 0.008506 10 O -0.256664 11 C 0.149694 12 C -0.029868 16 C 0.008506 APT charges: 1 1 C 0.567789 2 C 0.019767 3 H -0.012596 4 H -0.006544 5 H -0.018682 6 C -0.010306 7 H -0.015850 8 H -0.019477 9 H -0.007429 10 O -0.828183 11 C 0.567789 12 C 0.019767 13 H -0.012596 14 H -0.006544 15 H -0.018682 16 C -0.010306 17 H -0.015850 18 H -0.019477 19 H -0.007429 20 H -0.082579 21 H -0.082579 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.485210 2 C -0.018056 6 C -0.053063 10 O -0.828183 11 C 0.485210 12 C -0.018056 16 C -0.053063 Electronic spatial extent (au): = 1024.7297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.2720 Tot= 1.2720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2182 YY= -44.8813 ZZ= -47.9198 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5451 YY= 1.7918 ZZ= -1.2467 XY= 0.6160 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.5962 XYY= 0.0000 XXY= -0.0000 XXZ= 2.3635 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.5339 XYZ= 0.4903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.7079 YYYY= -841.0974 ZZZZ= -193.1031 XXXY= -113.8148 XXXZ= 0.0000 YYYX= -102.3846 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -209.9553 XXZZ= -99.1750 YYZZ= -170.7182 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -34.1250 N-N= 3.369226964813D+02 E-N=-1.400337614746D+03 KE= 3.109547945266D+02 Symmetry A KE= 1.851439327982D+02 Symmetry B KE= 1.258108617285D+02 Exact polarizability: 80.081 4.654 89.298 0.000 -0.000 72.841 Approx polarizability: 105.387 2.346 109.940 0.000 -0.000 106.728 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 --- -3.7381 -0.0002 0.0008 0.0009 3.7023 10.0018 Low frequencies --- 53.5702 83.1250 190.9797 Diagonal vibrational polarizability: 11.1396800 6.7661641 2.4041620 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 53.5677 83.1246 190.9797 Red. masses -- 2.4997 3.2602 1.8827 Frc consts -- 0.0042 0.0133 0.0405 IR Inten -- 0.0038 1.9873 0.6520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 0.03 -0.04 0.02 0.04 0.03 0.06 2 6 0.09 -0.02 -0.13 -0.16 -0.08 0.04 0.01 -0.07 -0.08 3 1 0.12 -0.01 -0.28 -0.16 -0.24 0.05 -0.03 -0.03 0.06 4 1 0.21 -0.08 -0.05 -0.16 0.03 0.04 -0.13 -0.29 -0.16 5 1 0.03 0.00 -0.15 -0.30 -0.05 0.06 0.16 0.00 -0.28 6 6 -0.11 0.02 0.16 0.03 0.16 0.03 0.06 0.08 -0.03 7 1 -0.19 0.06 0.25 0.14 0.17 0.00 0.07 0.20 0.15 8 1 -0.17 0.05 0.14 -0.11 0.17 0.07 0.13 0.20 -0.24 9 1 0.01 -0.04 0.25 0.04 0.28 0.04 0.00 -0.14 -0.07 10 8 -0.00 0.00 -0.01 0.22 -0.09 0.00 -0.00 0.00 0.13 11 6 0.05 -0.02 -0.02 0.03 -0.04 -0.02 -0.04 -0.03 0.06 12 6 -0.09 0.02 -0.13 -0.16 -0.08 -0.04 -0.01 0.07 -0.08 13 1 -0.12 0.01 -0.28 -0.16 -0.24 -0.05 0.03 0.03 0.06 14 1 -0.21 0.08 -0.05 -0.16 0.03 -0.04 0.13 0.29 -0.16 15 1 -0.03 -0.00 -0.15 -0.30 -0.05 -0.06 -0.16 -0.00 -0.28 16 6 0.11 -0.02 0.16 0.03 0.16 -0.03 -0.06 -0.08 -0.03 17 1 0.19 -0.06 0.25 0.14 0.17 -0.00 -0.07 -0.20 0.15 18 1 0.17 -0.05 0.14 -0.11 0.17 -0.07 -0.13 -0.20 -0.24 19 1 -0.01 0.04 0.25 0.04 0.28 -0.04 -0.00 0.14 -0.07 20 1 0.16 -0.09 -0.10 0.02 -0.15 -0.01 -0.07 -0.11 0.08 21 1 -0.16 0.09 -0.10 0.02 -0.15 0.01 0.07 0.11 0.08 4 5 6 B A B Frequencies -- 213.3863 214.0412 249.9737 Red. masses -- 1.0248 1.0257 1.0494 Frc consts -- 0.0275 0.0277 0.0386 IR Inten -- 0.0321 0.0013 0.0591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 2 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.02 0.01 -0.02 3 1 -0.05 0.16 0.21 -0.05 0.15 0.20 0.07 -0.12 -0.24 4 1 -0.20 -0.20 -0.14 -0.20 -0.19 -0.13 0.22 0.16 0.10 5 1 0.28 -0.01 -0.15 0.27 -0.01 -0.14 -0.22 0.01 0.10 6 6 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.00 -0.01 -0.03 7 1 0.05 -0.12 -0.20 0.04 -0.14 -0.21 0.06 -0.16 -0.28 8 1 -0.09 -0.12 0.25 -0.09 -0.14 0.26 -0.06 -0.16 0.23 9 1 0.02 0.28 0.03 0.02 0.29 0.04 0.00 0.29 -0.03 10 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 12 6 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.02 0.01 0.02 13 1 -0.05 0.16 -0.21 0.05 -0.15 0.20 0.07 -0.12 0.24 14 1 -0.20 -0.20 0.14 0.20 0.19 -0.13 0.22 0.16 -0.10 15 1 0.28 -0.01 0.15 -0.27 0.01 -0.14 -0.22 0.01 -0.10 16 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.00 -0.01 0.03 17 1 0.05 -0.12 0.20 -0.04 0.14 -0.21 0.06 -0.16 0.28 18 1 -0.09 -0.12 -0.25 0.09 0.14 0.26 -0.06 -0.16 -0.23 19 1 0.02 0.28 -0.03 -0.02 -0.29 0.04 0.00 0.29 0.03 20 1 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.02 21 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 7 8 9 A A B Frequencies -- 260.0193 299.0642 386.7496 Red. masses -- 1.3544 2.1788 2.1451 Frc consts -- 0.0540 0.1148 0.1890 IR Inten -- 0.0020 0.3080 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.00 0.02 -0.03 -0.06 -0.09 0.01 2 6 0.04 -0.02 -0.03 0.10 0.13 0.06 0.11 -0.02 0.06 3 1 0.10 -0.17 -0.25 0.09 0.35 0.12 0.13 0.20 -0.03 4 1 0.25 0.09 0.10 0.05 0.13 0.03 0.19 -0.04 0.11 5 1 -0.20 0.01 0.04 0.30 0.03 0.14 0.24 -0.10 0.15 6 6 0.05 0.08 -0.02 0.00 0.14 -0.01 -0.04 0.11 -0.05 7 1 0.17 -0.03 -0.23 0.08 0.24 0.10 0.18 0.21 0.00 8 1 -0.05 -0.03 0.18 -0.09 0.24 -0.12 -0.19 0.22 -0.15 9 1 0.04 0.37 -0.03 0.01 0.10 -0.01 -0.10 0.19 -0.10 10 8 -0.00 0.00 0.05 0.00 0.00 -0.05 -0.06 -0.07 0.00 11 6 -0.04 -0.01 0.02 -0.00 -0.02 -0.03 -0.06 -0.09 -0.01 12 6 -0.04 0.02 -0.03 -0.10 -0.13 0.06 0.11 -0.02 -0.06 13 1 -0.10 0.17 -0.25 -0.09 -0.35 0.12 0.13 0.20 0.03 14 1 -0.25 -0.09 0.10 -0.05 -0.13 0.03 0.19 -0.04 -0.11 15 1 0.20 -0.01 0.04 -0.30 -0.03 0.14 0.24 -0.10 -0.15 16 6 -0.05 -0.08 -0.02 -0.00 -0.14 -0.01 -0.04 0.11 0.05 17 1 -0.17 0.03 -0.23 -0.08 -0.24 0.10 0.18 0.21 -0.00 18 1 0.05 0.03 0.18 0.09 -0.24 -0.12 -0.19 0.22 0.15 19 1 -0.04 -0.37 -0.03 -0.01 -0.10 -0.01 -0.10 0.19 0.10 20 1 -0.05 -0.04 0.03 0.01 0.00 -0.04 -0.05 -0.09 -0.01 21 1 0.05 0.04 0.03 -0.01 -0.00 -0.04 -0.05 -0.09 0.01 10 11 12 A B A Frequencies -- 405.4129 427.7293 487.5723 Red. masses -- 2.5356 3.2705 2.6271 Frc consts -- 0.2455 0.3525 0.3680 IR Inten -- 1.3654 7.5925 0.0143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 0.08 -0.05 -0.00 -0.12 0.07 0.13 -0.04 2 6 0.04 0.07 -0.02 0.00 0.13 0.01 -0.07 0.16 -0.07 3 1 0.07 0.20 -0.15 -0.02 0.35 0.07 -0.10 0.06 0.04 4 1 0.16 -0.04 0.06 -0.04 0.28 -0.03 -0.16 0.30 -0.13 5 1 0.10 0.05 -0.02 0.15 -0.01 0.20 -0.14 0.16 -0.03 6 6 -0.11 -0.04 -0.10 -0.09 -0.06 -0.06 0.06 -0.02 0.05 7 1 -0.09 -0.14 -0.25 -0.21 -0.11 -0.09 -0.18 -0.11 0.01 8 1 0.13 -0.13 -0.07 0.01 -0.10 -0.04 0.15 -0.12 0.16 9 1 -0.30 -0.05 -0.24 -0.09 -0.13 -0.06 0.18 -0.08 0.13 10 8 -0.00 0.00 0.14 0.24 -0.14 0.00 0.00 0.00 0.09 11 6 0.12 -0.07 0.08 -0.05 -0.00 0.12 -0.07 -0.13 -0.04 12 6 -0.04 -0.07 -0.02 0.00 0.13 -0.01 0.07 -0.16 -0.07 13 1 -0.07 -0.20 -0.15 -0.02 0.35 -0.07 0.10 -0.06 0.04 14 1 -0.16 0.04 0.06 -0.04 0.28 0.03 0.16 -0.30 -0.13 15 1 -0.10 -0.05 -0.02 0.15 -0.01 -0.20 0.14 -0.16 -0.03 16 6 0.11 0.04 -0.10 -0.09 -0.06 0.06 -0.06 0.02 0.05 17 1 0.09 0.14 -0.25 -0.21 -0.11 0.09 0.18 0.11 0.01 18 1 -0.13 0.13 -0.07 0.01 -0.10 0.04 -0.15 0.12 0.16 19 1 0.30 0.05 -0.24 -0.09 -0.13 0.06 -0.18 0.08 0.13 20 1 0.13 -0.14 0.07 -0.12 -0.04 0.17 -0.10 -0.24 -0.03 21 1 -0.13 0.14 0.07 -0.12 -0.04 -0.17 0.10 0.24 -0.03 13 14 15 B A B Frequencies -- 508.7137 799.2715 848.4812 Red. masses -- 2.2329 2.2369 2.7183 Frc consts -- 0.3405 0.8419 1.1530 IR Inten -- 2.2422 3.1240 0.7184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.15 0.05 -0.05 -0.10 -0.10 -0.05 0.06 2 6 0.02 -0.04 0.01 0.03 -0.07 -0.00 -0.07 0.11 -0.07 3 1 0.06 -0.05 -0.14 -0.01 0.00 0.16 -0.03 0.31 -0.25 4 1 0.13 -0.30 0.08 -0.06 0.25 -0.07 0.07 -0.00 0.02 5 1 0.03 0.05 -0.18 0.04 -0.23 0.28 0.04 0.10 -0.10 6 6 -0.05 -0.01 -0.05 -0.09 -0.01 -0.07 0.15 -0.01 0.08 7 1 0.01 -0.07 -0.17 -0.19 0.03 0.04 0.35 -0.01 0.02 8 1 0.22 -0.06 -0.09 -0.33 0.01 -0.01 0.27 0.02 -0.00 9 1 -0.31 -0.06 -0.23 0.13 0.03 0.09 -0.03 0.01 -0.05 10 8 0.15 0.06 -0.00 -0.00 0.00 0.19 -0.04 -0.11 0.00 11 6 -0.07 0.06 -0.15 -0.05 0.05 -0.10 -0.10 -0.05 -0.06 12 6 0.02 -0.04 -0.01 -0.03 0.07 -0.00 -0.07 0.11 0.07 13 1 0.06 -0.05 0.14 0.01 -0.00 0.16 -0.03 0.31 0.25 14 1 0.13 -0.30 -0.08 0.06 -0.25 -0.07 0.07 -0.00 -0.02 15 1 0.03 0.05 0.18 -0.04 0.23 0.28 0.04 0.10 0.10 16 6 -0.05 -0.01 0.05 0.09 0.01 -0.07 0.15 -0.01 -0.08 17 1 0.01 -0.07 0.17 0.19 -0.03 0.04 0.35 -0.01 -0.02 18 1 0.22 -0.06 0.09 0.33 -0.01 -0.01 0.27 0.02 0.00 19 1 -0.31 -0.06 0.23 -0.13 -0.03 0.09 -0.03 0.01 0.05 20 1 -0.12 -0.03 -0.11 -0.13 -0.18 -0.03 -0.13 -0.12 -0.03 21 1 -0.12 -0.03 0.11 0.13 0.18 -0.03 -0.13 -0.12 0.03 16 17 18 A A B Frequencies -- 905.5106 929.7841 930.3278 Red. masses -- 2.2022 1.2931 1.2635 Frc consts -- 1.0639 0.6587 0.6443 IR Inten -- 7.3718 0.0250 0.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 0.03 0.04 -0.02 0.03 0.03 -0.03 0.02 2 6 0.06 -0.02 0.08 0.05 0.05 -0.02 0.04 0.04 -0.03 3 1 0.05 -0.35 0.13 -0.01 -0.24 0.20 -0.01 -0.21 0.19 4 1 -0.03 -0.19 0.03 -0.17 0.15 -0.16 -0.16 0.17 -0.16 5 1 -0.10 0.17 -0.19 -0.15 0.13 -0.08 -0.14 0.10 -0.05 6 6 -0.10 0.04 -0.06 -0.05 -0.05 0.02 -0.04 -0.05 0.03 7 1 -0.39 -0.02 -0.05 0.33 0.05 0.02 0.35 0.04 0.01 8 1 -0.06 -0.04 0.05 -0.15 0.09 -0.14 -0.11 0.09 -0.14 9 1 0.02 -0.05 0.04 -0.24 0.12 -0.12 -0.26 0.12 -0.13 10 8 -0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.01 -0.00 11 6 -0.10 -0.11 0.03 -0.04 0.02 0.03 0.03 -0.03 -0.02 12 6 -0.06 0.02 0.08 -0.05 -0.05 -0.02 0.04 0.04 0.03 13 1 -0.05 0.35 0.13 0.01 0.24 0.20 -0.01 -0.21 -0.19 14 1 0.03 0.19 0.03 0.17 -0.15 -0.16 -0.16 0.17 0.16 15 1 0.10 -0.17 -0.19 0.15 -0.13 -0.08 -0.14 0.10 0.05 16 6 0.10 -0.04 -0.06 0.05 0.05 0.02 -0.04 -0.05 -0.03 17 1 0.39 0.02 -0.05 -0.33 -0.05 0.02 0.35 0.04 -0.01 18 1 0.06 0.04 0.05 0.15 -0.09 -0.14 -0.11 0.09 0.14 19 1 -0.02 0.05 0.04 0.24 -0.12 -0.12 -0.26 0.12 0.13 20 1 -0.16 -0.04 0.07 0.11 -0.07 -0.08 -0.12 0.09 0.09 21 1 0.16 0.04 0.07 -0.11 0.07 -0.08 -0.12 0.09 -0.09 19 20 21 B A B Frequencies -- 940.2278 945.8497 1028.7585 Red. masses -- 1.3820 1.3886 2.9731 Frc consts -- 0.7198 0.7319 1.8539 IR Inten -- 0.3651 0.5909 106.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.05 -0.02 -0.05 -0.09 -0.05 2 6 0.02 -0.09 -0.01 0.03 -0.08 0.00 -0.06 -0.05 -0.05 3 1 -0.02 0.02 0.15 -0.01 -0.07 0.20 -0.04 0.29 -0.14 4 1 -0.05 0.20 -0.06 -0.07 0.18 -0.07 0.08 0.07 0.04 5 1 0.04 -0.25 0.28 0.00 -0.19 0.22 0.13 -0.24 0.21 6 6 0.03 0.05 0.05 0.01 0.05 0.05 0.03 -0.08 -0.01 7 1 0.01 -0.07 -0.11 -0.04 -0.07 -0.13 0.26 0.06 0.11 8 1 0.36 -0.03 0.03 0.38 -0.04 0.03 -0.28 0.06 -0.08 9 1 -0.16 -0.06 -0.10 -0.20 -0.07 -0.11 0.09 0.09 0.04 10 8 -0.02 0.01 -0.00 0.00 -0.00 -0.03 0.10 0.28 -0.00 11 6 -0.03 0.03 0.03 0.01 -0.05 -0.02 -0.05 -0.09 0.05 12 6 0.02 -0.09 0.01 -0.03 0.08 0.00 -0.06 -0.05 0.05 13 1 -0.02 0.02 -0.15 0.01 0.07 0.20 -0.04 0.29 0.14 14 1 -0.05 0.20 0.06 0.07 -0.18 -0.07 0.08 0.07 -0.04 15 1 0.04 -0.25 -0.28 -0.00 0.19 0.22 0.13 -0.24 -0.21 16 6 0.03 0.05 -0.05 -0.01 -0.05 0.05 0.03 -0.08 0.01 17 1 0.01 -0.07 0.11 0.04 0.07 -0.13 0.26 0.06 -0.11 18 1 0.36 -0.03 -0.03 -0.38 0.04 0.03 -0.28 0.06 0.08 19 1 -0.16 -0.06 0.10 0.20 0.07 -0.11 0.09 0.09 -0.04 20 1 -0.19 0.18 0.14 0.18 -0.16 -0.15 -0.01 0.01 0.00 21 1 -0.19 0.18 -0.14 -0.18 0.16 -0.15 -0.01 0.01 -0.00 22 23 24 B B A Frequencies -- 1126.2710 1138.3844 1143.2287 Red. masses -- 2.0308 2.1330 1.9934 Frc consts -- 1.5178 1.6287 1.5350 IR Inten -- 98.0300 36.3756 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.15 -0.11 0.12 -0.04 0.12 -0.12 0.00 2 6 -0.02 -0.03 -0.08 0.02 -0.03 0.07 -0.03 0.04 -0.04 3 1 -0.05 0.25 0.04 0.02 -0.16 0.07 -0.01 0.13 -0.11 4 1 0.03 0.29 -0.05 0.00 -0.19 0.07 0.02 0.08 -0.02 5 1 0.06 -0.22 0.23 -0.04 0.03 -0.02 0.04 0.03 -0.05 6 6 -0.01 -0.04 -0.03 0.07 -0.07 -0.03 -0.07 0.07 0.05 7 1 0.00 0.06 0.10 0.20 0.09 0.15 -0.16 -0.10 -0.17 8 1 -0.23 0.01 -0.01 -0.23 0.04 -0.05 0.25 -0.02 0.03 9 1 0.07 0.08 0.03 0.25 0.13 0.10 -0.31 -0.13 -0.13 10 8 -0.01 -0.10 0.00 0.03 -0.07 0.00 0.00 0.00 0.03 11 6 0.04 0.08 -0.15 -0.11 0.12 0.04 -0.12 0.12 0.00 12 6 -0.02 -0.03 0.08 0.02 -0.03 -0.07 0.03 -0.04 -0.04 13 1 -0.05 0.25 -0.04 0.02 -0.16 -0.07 0.01 -0.13 -0.11 14 1 0.03 0.29 0.05 0.00 -0.19 -0.07 -0.02 -0.08 -0.02 15 1 0.06 -0.22 -0.23 -0.04 0.03 0.02 -0.04 -0.03 -0.05 16 6 -0.01 -0.04 0.03 0.07 -0.07 0.03 0.07 -0.07 0.05 17 1 0.00 0.06 -0.10 0.20 0.09 -0.15 0.16 0.10 -0.17 18 1 -0.23 0.01 0.01 -0.23 0.04 0.05 -0.25 0.02 0.03 19 1 0.07 0.08 -0.03 0.25 0.13 -0.10 0.31 0.13 -0.13 20 1 0.16 0.22 -0.22 -0.22 0.31 0.13 -0.19 0.34 0.06 21 1 0.16 0.22 0.22 -0.22 0.31 -0.13 0.19 -0.34 0.06 25 26 27 A B A Frequencies -- 1177.9005 1191.2775 1214.0718 Red. masses -- 2.0153 2.0012 2.0500 Frc consts -- 1.6474 1.6733 1.7803 IR Inten -- 12.9946 47.8945 3.1660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.09 0.12 0.08 -0.07 -0.06 -0.05 0.15 2 6 0.06 0.05 0.06 -0.08 -0.02 0.04 0.06 0.00 -0.09 3 1 0.05 -0.31 0.08 -0.01 0.17 -0.21 -0.02 0.00 0.19 4 1 -0.13 -0.15 -0.06 0.18 -0.20 0.21 -0.13 0.33 -0.21 5 1 -0.14 0.23 -0.19 0.18 -0.06 -0.02 -0.13 -0.05 0.10 6 6 0.04 0.05 -0.01 -0.05 -0.04 0.07 0.02 0.03 -0.06 7 1 -0.14 -0.03 -0.06 0.25 -0.02 -0.03 -0.22 0.03 0.04 8 1 0.18 -0.06 0.09 -0.00 0.09 -0.14 -0.03 -0.09 0.14 9 1 0.13 -0.11 0.05 -0.30 0.09 -0.13 0.22 -0.08 0.10 10 8 0.00 0.00 0.10 -0.03 -0.04 -0.00 -0.00 -0.00 -0.06 11 6 0.09 0.09 -0.09 0.12 0.08 0.07 0.06 0.05 0.15 12 6 -0.06 -0.05 0.06 -0.08 -0.02 -0.04 -0.06 -0.00 -0.09 13 1 -0.05 0.31 0.08 -0.01 0.17 0.21 0.02 -0.00 0.19 14 1 0.13 0.15 -0.06 0.18 -0.20 -0.21 0.13 -0.33 -0.21 15 1 0.14 -0.23 -0.19 0.18 -0.06 0.02 0.13 0.05 0.10 16 6 -0.04 -0.05 -0.01 -0.05 -0.04 -0.07 -0.02 -0.03 -0.06 17 1 0.14 0.03 -0.06 0.25 -0.02 0.03 0.22 -0.03 0.04 18 1 -0.18 0.06 0.09 -0.00 0.09 0.14 0.03 0.09 0.14 19 1 -0.13 0.11 0.05 -0.30 0.09 0.13 -0.22 0.08 0.10 20 1 0.20 0.16 -0.17 0.10 0.06 0.09 -0.03 0.15 0.21 21 1 -0.20 -0.16 -0.17 0.10 0.06 -0.09 0.03 -0.15 0.21 28 29 30 B B A Frequencies -- 1353.7573 1362.4156 1369.7204 Red. masses -- 1.2112 1.3050 1.3616 Frc consts -- 1.3078 1.4272 1.5051 IR Inten -- 38.1359 11.9846 4.3882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 -0.08 0.03 -0.06 0.08 -0.05 0.06 2 6 -0.02 0.02 0.03 0.03 0.00 -0.01 -0.03 -0.01 0.02 3 1 0.01 0.02 -0.10 0.01 -0.10 0.08 0.00 0.13 -0.11 4 1 -0.02 -0.05 0.02 -0.04 -0.05 -0.05 0.02 0.08 0.04 5 1 0.01 0.07 -0.07 -0.06 -0.04 0.09 0.05 0.06 -0.13 6 6 -0.02 0.03 -0.00 -0.03 -0.01 0.04 0.02 0.02 -0.04 7 1 0.03 0.00 -0.04 0.18 0.01 -0.02 -0.14 0.02 0.03 8 1 0.06 -0.05 0.07 0.15 0.00 -0.04 -0.11 -0.04 0.09 9 1 0.01 -0.10 0.02 -0.02 0.03 0.04 0.03 -0.06 -0.02 10 8 0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.01 11 6 0.00 -0.08 -0.00 -0.08 0.03 0.06 -0.08 0.05 0.06 12 6 -0.02 0.02 -0.03 0.03 0.00 0.01 0.03 0.01 0.02 13 1 0.01 0.02 0.10 0.01 -0.10 -0.08 -0.00 -0.13 -0.11 14 1 -0.02 -0.05 -0.02 -0.04 -0.05 0.05 -0.02 -0.08 0.04 15 1 0.01 0.07 0.07 -0.06 -0.04 -0.09 -0.05 -0.06 -0.13 16 6 -0.02 0.03 0.00 -0.03 -0.01 -0.04 -0.02 -0.02 -0.04 17 1 0.03 0.00 0.04 0.18 0.01 0.02 0.14 -0.02 0.03 18 1 0.06 -0.05 -0.07 0.15 0.00 0.04 0.11 0.04 0.09 19 1 0.01 -0.10 -0.02 -0.02 0.03 -0.04 -0.03 0.06 -0.02 20 1 0.12 0.65 -0.08 0.50 -0.08 -0.36 0.46 -0.24 -0.32 21 1 0.12 0.65 0.08 0.50 -0.08 0.36 -0.46 0.24 -0.32 31 32 33 A B A Frequencies -- 1394.9361 1401.2672 1407.0280 Red. masses -- 1.2652 1.2982 1.2626 Frc consts -- 1.4505 1.5019 1.4727 IR Inten -- 4.0716 27.5525 3.6694 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.03 -0.01 0.02 0.00 0.07 -0.01 2 6 -0.02 0.03 -0.04 -0.02 0.06 -0.04 0.01 -0.01 -0.01 3 1 -0.05 -0.16 0.13 -0.06 -0.22 0.12 -0.01 0.00 0.06 4 1 0.14 -0.14 0.07 0.14 -0.23 0.08 0.02 0.03 -0.01 5 1 0.12 -0.13 0.19 0.12 -0.14 0.23 -0.01 -0.03 0.03 6 6 -0.06 -0.01 -0.03 -0.07 0.00 -0.03 0.07 -0.02 0.01 7 1 0.18 0.11 0.07 0.23 0.11 0.03 -0.26 -0.08 0.03 8 1 0.19 -0.10 0.02 0.26 -0.11 0.02 -0.31 0.10 -0.02 9 1 0.20 0.05 0.14 0.24 0.01 0.18 -0.21 0.05 -0.18 10 8 -0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.04 11 6 -0.04 -0.03 0.02 0.03 -0.01 -0.02 -0.00 -0.07 -0.01 12 6 0.02 -0.03 -0.04 -0.02 0.06 0.04 -0.01 0.01 -0.01 13 1 0.05 0.16 0.13 -0.06 -0.22 -0.12 0.01 -0.00 0.06 14 1 -0.14 0.14 0.07 0.14 -0.23 -0.08 -0.02 -0.03 -0.01 15 1 -0.12 0.13 0.19 0.12 -0.14 -0.23 0.01 0.03 0.03 16 6 0.06 0.01 -0.03 -0.07 0.00 0.03 -0.07 0.02 0.01 17 1 -0.18 -0.11 0.07 0.23 0.11 -0.03 0.26 0.08 0.03 18 1 -0.19 0.10 0.02 0.26 -0.11 -0.02 0.31 -0.10 -0.02 19 1 -0.20 -0.05 0.14 0.24 0.01 -0.18 0.21 -0.05 -0.18 20 1 0.23 0.32 -0.16 -0.13 -0.02 0.09 0.15 0.44 -0.10 21 1 -0.23 -0.32 -0.16 -0.13 -0.02 -0.09 -0.15 -0.44 -0.10 34 35 36 B A B Frequencies -- 1416.2729 1418.9438 1480.5230 Red. masses -- 1.2393 1.3037 1.0453 Frc consts -- 1.4646 1.5465 1.3500 IR Inten -- 27.2788 5.1460 4.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.05 -0.02 -0.02 0.01 -0.01 2 6 0.01 -0.06 0.04 0.02 -0.08 0.04 -0.02 -0.00 0.01 3 1 0.04 0.24 -0.11 0.05 0.27 -0.11 0.01 -0.28 -0.10 4 1 -0.09 0.27 -0.05 -0.11 0.32 -0.06 0.02 0.27 0.02 5 1 -0.08 0.14 -0.26 -0.09 0.15 -0.29 0.38 -0.02 -0.14 6 6 -0.07 -0.01 -0.02 -0.04 -0.02 -0.01 0.01 0.01 -0.02 7 1 0.22 0.09 0.03 0.14 0.06 0.04 0.09 0.14 0.16 8 1 0.28 -0.08 -0.04 0.16 -0.03 -0.06 -0.05 -0.15 0.24 9 1 0.22 0.07 0.18 0.13 0.09 0.11 -0.11 -0.10 -0.09 10 8 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.00 -0.00 -0.05 -0.02 -0.02 0.01 0.01 12 6 0.01 -0.06 -0.04 -0.02 0.08 0.04 -0.02 -0.00 -0.01 13 1 0.04 0.24 0.11 -0.05 -0.27 -0.11 0.01 -0.28 0.10 14 1 -0.09 0.27 0.05 0.11 -0.32 -0.06 0.02 0.27 -0.02 15 1 -0.08 0.14 0.26 0.09 -0.15 -0.29 0.38 -0.02 0.14 16 6 -0.07 -0.01 0.02 0.04 0.02 -0.01 0.01 0.01 0.02 17 1 0.22 0.09 -0.03 -0.14 -0.06 0.04 0.09 0.14 -0.16 18 1 0.28 -0.08 0.04 -0.16 0.03 -0.06 -0.05 -0.15 -0.24 19 1 0.22 0.07 -0.18 -0.13 -0.09 0.11 -0.11 -0.10 0.09 20 1 -0.04 -0.07 0.04 0.04 0.26 -0.04 0.04 -0.06 -0.03 21 1 -0.04 -0.07 -0.04 -0.04 -0.26 -0.04 0.04 -0.06 0.03 37 38 39 A B A Frequencies -- 1481.4116 1485.3958 1487.1312 Red. masses -- 1.0462 1.0472 1.0498 Frc consts -- 1.3527 1.3613 1.3680 IR Inten -- 0.0141 0.6230 0.3613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 2 6 -0.02 0.00 0.02 0.01 0.02 0.02 0.01 0.02 0.02 3 1 0.02 -0.30 -0.12 0.08 -0.04 -0.28 0.07 -0.06 -0.27 4 1 0.00 0.27 0.01 -0.26 -0.11 -0.15 -0.24 -0.08 -0.14 5 1 0.40 -0.03 -0.13 0.01 -0.07 0.16 0.04 -0.07 0.14 6 6 0.01 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 7 1 0.07 0.12 0.15 -0.19 0.12 0.26 -0.23 0.08 0.22 8 1 -0.04 -0.13 0.21 0.18 -0.06 -0.01 0.20 -0.02 -0.08 9 1 -0.11 -0.08 -0.09 -0.08 0.34 -0.07 -0.05 0.39 -0.04 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 12 6 0.02 -0.00 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 13 1 -0.02 0.30 -0.12 0.08 -0.04 0.28 -0.07 0.06 -0.27 14 1 -0.00 -0.27 0.01 -0.26 -0.11 0.15 0.24 0.08 -0.14 15 1 -0.40 0.03 -0.13 0.01 -0.07 -0.16 -0.04 0.07 0.14 16 6 -0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.00 0.03 -0.01 17 1 -0.07 -0.12 0.15 -0.19 0.12 -0.26 0.23 -0.08 0.22 18 1 0.04 0.13 0.21 0.18 -0.06 0.01 -0.20 0.02 -0.08 19 1 0.11 0.08 -0.09 -0.08 0.34 0.07 0.05 -0.39 -0.04 20 1 -0.07 0.02 0.06 -0.00 0.02 0.01 0.01 -0.03 -0.00 21 1 0.07 -0.02 0.06 -0.00 0.02 -0.01 -0.01 0.03 -0.00 40 41 42 B A B Frequencies -- 1494.6711 1496.0146 1508.2213 Red. masses -- 1.0500 1.0519 1.0510 Frc consts -- 1.3821 1.3870 1.4086 IR Inten -- 1.8093 7.3907 3.0468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.02 2 6 0.02 -0.01 -0.00 0.02 -0.00 0.01 -0.01 -0.01 -0.02 3 1 0.01 0.21 0.02 0.03 0.17 -0.08 -0.09 0.07 0.33 4 1 -0.06 -0.18 -0.04 -0.14 -0.19 -0.08 0.30 0.04 0.17 5 1 -0.27 0.01 0.10 -0.24 -0.01 0.13 -0.07 0.09 -0.15 6 6 -0.00 0.02 -0.03 -0.00 0.01 -0.02 0.01 -0.02 -0.01 7 1 0.18 0.17 0.16 0.17 0.18 0.18 -0.16 0.11 0.24 8 1 -0.09 -0.21 0.34 -0.07 -0.21 0.33 0.14 -0.07 0.03 9 1 -0.13 -0.22 -0.11 -0.14 -0.19 -0.12 -0.11 0.26 -0.09 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 12 6 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.02 13 1 0.01 0.21 -0.02 -0.03 -0.17 -0.08 -0.09 0.07 -0.33 14 1 -0.06 -0.18 0.04 0.14 0.19 -0.08 0.30 0.04 -0.17 15 1 -0.27 0.01 -0.10 0.24 0.01 0.13 -0.07 0.09 0.15 16 6 -0.00 0.02 0.03 0.00 -0.01 -0.02 0.01 -0.02 0.01 17 1 0.18 0.17 -0.16 -0.17 -0.18 0.18 -0.16 0.11 -0.24 18 1 -0.09 -0.21 -0.34 0.07 0.21 0.33 0.14 -0.07 -0.03 19 1 -0.13 -0.22 0.11 0.14 0.19 -0.12 -0.11 0.26 0.09 20 1 -0.01 -0.05 0.03 -0.03 0.03 -0.01 0.04 0.06 -0.01 21 1 -0.01 -0.05 -0.03 0.03 -0.03 -0.01 0.04 0.06 0.01 43 44 45 A B A Frequencies -- 1508.7522 2974.8021 2984.1521 Red. masses -- 1.0516 1.0819 1.0837 Frc consts -- 1.4103 5.6411 5.6861 IR Inten -- 11.7046 19.2140 35.8999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.03 -0.00 0.05 0.03 -0.00 -0.05 2 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.09 0.09 0.32 -0.03 -0.00 -0.01 0.03 0.00 0.01 4 1 0.28 0.03 0.17 -0.03 0.00 0.04 0.03 -0.00 -0.05 5 1 -0.10 0.09 -0.15 0.01 0.02 0.01 -0.01 -0.02 -0.02 6 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 7 1 -0.13 0.14 0.26 -0.00 0.00 -0.01 -0.01 0.06 -0.04 8 1 0.14 -0.11 0.08 0.00 0.01 0.01 -0.01 -0.05 -0.03 9 1 -0.12 0.23 -0.10 -0.03 -0.00 0.05 0.02 -0.00 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 0.02 -0.02 -0.03 -0.00 -0.05 -0.03 0.00 -0.05 12 6 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.09 -0.09 0.32 -0.03 -0.00 0.01 -0.03 -0.00 0.01 14 1 -0.28 -0.03 0.17 -0.03 0.00 -0.04 -0.03 0.00 -0.05 15 1 0.10 -0.09 -0.15 0.01 0.02 -0.01 0.01 0.02 -0.02 16 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 17 1 0.13 -0.14 0.26 -0.00 0.00 0.01 0.01 -0.06 -0.04 18 1 -0.14 0.11 0.08 0.00 0.01 -0.01 0.01 0.05 -0.03 19 1 0.12 -0.23 -0.10 -0.03 -0.00 -0.05 -0.02 0.00 -0.03 20 1 -0.06 -0.07 0.02 0.41 -0.01 0.57 0.40 -0.01 0.57 21 1 0.06 0.07 0.02 0.41 -0.01 -0.57 -0.40 0.01 0.57 46 47 48 A B B Frequencies -- 3023.8784 3023.9070 3030.3460 Red. masses -- 1.0347 1.0347 1.0350 Frc consts -- 5.5744 5.5746 5.5996 IR Inten -- 11.7894 33.6666 34.2333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 3 1 0.14 0.00 0.03 0.13 0.00 0.03 0.32 0.00 0.07 4 1 -0.09 0.01 0.14 -0.09 0.01 0.15 -0.22 0.02 0.34 5 1 -0.04 -0.15 -0.09 -0.04 -0.15 -0.08 -0.08 -0.33 -0.19 6 6 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 0.01 0.00 0.00 7 1 0.06 -0.27 0.18 0.06 -0.28 0.18 -0.03 0.12 -0.08 8 1 0.08 0.32 0.22 0.08 0.33 0.22 -0.03 -0.13 -0.09 9 1 0.22 -0.00 -0.32 0.21 -0.00 -0.31 -0.09 0.00 0.13 10 8 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 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.03 0.02 13 1 -0.14 -0.00 0.03 0.13 0.00 -0.03 0.32 0.00 -0.07 14 1 0.09 -0.01 0.14 -0.09 0.01 -0.15 -0.22 0.02 -0.34 15 1 0.04 0.15 -0.09 -0.04 -0.15 0.08 -0.08 -0.33 0.19 16 6 0.03 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 17 1 -0.06 0.27 0.18 0.06 -0.28 -0.18 -0.03 0.12 0.08 18 1 -0.08 -0.32 0.22 0.08 0.33 -0.22 -0.03 -0.13 0.09 19 1 -0.22 0.00 -0.32 0.21 -0.00 0.31 -0.09 0.00 -0.13 20 1 0.03 -0.00 0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 21 1 -0.03 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 0.01 49 50 51 A A B Frequencies -- 3030.8926 3084.9290 3085.0762 Red. masses -- 1.0350 1.1014 1.1014 Frc consts -- 5.6017 6.1754 6.1762 IR Inten -- 3.1999 0.2301 22.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.03 -0.02 -0.00 0.01 0.02 -0.01 0.02 0.02 3 1 0.32 0.00 0.07 -0.02 0.00 0.00 0.01 0.00 0.01 4 1 -0.22 0.02 0.34 0.11 -0.01 -0.16 0.12 -0.01 -0.19 5 1 -0.08 -0.32 -0.19 -0.04 -0.17 -0.09 -0.05 -0.18 -0.10 6 6 0.01 0.00 0.00 0.01 -0.05 -0.03 0.01 -0.05 -0.03 7 1 -0.03 0.13 -0.09 -0.06 0.24 -0.17 -0.06 0.23 -0.17 8 1 -0.03 -0.13 -0.09 0.11 0.41 0.28 0.11 0.39 0.27 9 1 -0.10 0.00 0.14 -0.16 -0.01 0.22 -0.16 -0.01 0.22 10 8 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 -0.03 -0.02 0.00 -0.01 0.02 -0.01 0.02 -0.02 13 1 -0.32 -0.00 0.07 0.02 -0.00 0.00 0.01 0.00 -0.01 14 1 0.22 -0.02 0.34 -0.11 0.01 -0.16 0.12 -0.01 0.19 15 1 0.08 0.32 -0.19 0.04 0.17 -0.09 -0.05 -0.18 0.10 16 6 -0.01 -0.00 0.00 -0.01 0.05 -0.03 0.01 -0.05 0.03 17 1 0.03 -0.13 -0.09 0.06 -0.24 -0.17 -0.06 0.23 0.17 18 1 0.03 0.13 -0.09 -0.11 -0.41 0.28 0.11 0.39 -0.27 19 1 0.10 -0.00 0.14 0.16 0.01 0.22 -0.16 -0.01 -0.22 20 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 21 1 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 52 53 54 A B B Frequencies -- 3091.3739 3091.4976 3095.1315 Red. masses -- 1.1020 1.1021 1.1020 Frc consts -- 6.2049 6.2061 6.2199 IR Inten -- 0.0057 47.5987 18.5791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 2 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.03 -0.04 3 1 -0.07 -0.01 -0.02 -0.05 -0.00 -0.02 0.04 -0.01 -0.00 4 1 -0.18 0.01 0.28 -0.13 0.01 0.20 -0.20 0.01 0.30 5 1 0.07 0.26 0.14 0.05 0.18 0.10 0.09 0.35 0.19 6 6 -0.01 -0.04 0.03 -0.01 -0.04 0.04 0.01 -0.01 -0.04 7 1 -0.09 0.36 -0.24 -0.11 0.42 -0.27 0.03 -0.12 0.07 8 1 0.03 0.10 0.08 0.02 0.07 0.07 0.05 0.18 0.12 9 1 0.16 -0.01 -0.22 0.20 -0.01 -0.28 -0.21 0.00 0.28 10 8 -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 0.01 12 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.01 -0.03 0.04 13 1 0.07 0.01 -0.02 -0.05 -0.00 0.02 0.04 -0.01 0.00 14 1 0.18 -0.01 0.28 -0.13 0.01 -0.20 -0.20 0.01 -0.30 15 1 -0.07 -0.26 0.14 0.05 0.18 -0.10 0.09 0.35 -0.19 16 6 0.01 0.04 0.03 -0.01 -0.04 -0.04 0.01 -0.01 0.04 17 1 0.09 -0.36 -0.24 -0.11 0.42 0.27 0.03 -0.12 -0.07 18 1 -0.03 -0.10 0.08 0.02 0.07 -0.07 0.05 0.18 -0.12 19 1 -0.16 0.01 -0.22 0.20 -0.01 0.28 -0.21 0.00 -0.28 20 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.00 -0.06 21 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.04 -0.00 0.06 55 56 57 A A B Frequencies -- 3096.9151 3101.8842 3102.1876 Red. masses -- 1.1016 1.1021 1.1021 Frc consts -- 6.2247 6.2479 6.2487 IR Inten -- 86.7918 0.0075 56.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.02 -0.03 -0.06 -0.02 -0.00 -0.06 -0.02 -0.00 3 1 0.04 -0.00 0.00 0.59 -0.00 0.14 0.59 -0.00 0.14 4 1 -0.16 0.01 0.26 0.12 -0.01 -0.21 0.12 -0.01 -0.22 5 1 0.08 0.30 0.16 0.04 0.22 0.12 0.04 0.21 0.12 6 6 0.01 0.00 -0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.01 7 1 0.06 -0.22 0.13 -0.01 0.05 -0.04 -0.01 0.03 -0.02 8 1 0.04 0.16 0.10 0.00 0.01 0.01 -0.00 -0.01 -0.00 9 1 -0.24 0.00 0.33 0.03 -0.00 -0.04 0.04 -0.00 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.02 -0.03 0.06 0.02 -0.00 -0.06 -0.02 0.00 13 1 -0.04 0.00 0.00 -0.59 0.00 0.14 0.59 -0.00 -0.14 14 1 0.16 -0.01 0.26 -0.12 0.01 -0.21 0.12 -0.01 0.22 15 1 -0.08 -0.30 0.16 -0.04 -0.22 0.12 0.04 0.21 -0.12 16 6 -0.01 -0.00 -0.05 0.00 0.01 0.01 -0.00 -0.00 -0.01 17 1 -0.06 0.22 0.13 0.01 -0.05 -0.04 -0.01 0.03 0.02 18 1 -0.04 -0.16 0.10 -0.00 -0.01 0.01 -0.00 -0.01 0.00 19 1 0.24 -0.00 0.33 -0.03 0.00 -0.04 0.04 -0.00 0.05 20 1 0.06 -0.00 0.08 -0.02 -0.00 -0.03 0.02 0.00 0.03 21 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.02 0.00 -0.03 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 102.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 442.202166 1174.687568 1320.735131 X 0.381738 0.924271 0.000000 Y 0.924271 -0.381738 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19587 0.07373 0.06558 Rotational constants (GHZ): 4.08126 1.53636 1.36647 Zero-point vibrational energy 502330.6 (Joules/Mol) 120.05989 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.07 119.60 274.78 307.02 307.96 (Kelvin) 359.66 374.11 430.29 556.45 583.30 615.41 701.51 731.93 1149.97 1220.78 1302.83 1337.75 1338.53 1352.78 1360.87 1480.15 1620.45 1637.88 1644.85 1694.74 1713.98 1746.78 1947.75 1960.21 1970.72 2007.00 2016.11 2024.40 2037.70 2041.54 2130.14 2131.42 2137.15 2139.65 2150.50 2152.43 2169.99 2170.76 4280.08 4293.53 4350.69 4350.73 4359.99 4360.78 4438.52 4438.74 4447.80 4447.98 4453.20 4455.77 4462.92 4463.36 Zero-point correction= 0.191328 (Hartree/Particle) Thermal correction to Energy= 0.200788 Thermal correction to Enthalpy= 0.201732 Thermal correction to Gibbs Free Energy= 0.158143 Sum of electronic and zero-point Energies= -312.205953 Sum of electronic and thermal Energies= -312.196492 Sum of electronic and thermal Enthalpies= -312.195548 Sum of electronic and thermal Free Energies= -312.239138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.996 34.196 91.742 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 26.642 Vibrational 124.219 28.235 25.320 Vibration 1 0.596 1.976 4.681 Vibration 2 0.600 1.961 3.816 Vibration 3 0.634 1.852 2.218 Vibration 4 0.644 1.821 2.015 Vibration 5 0.644 1.820 2.009 Vibration 6 0.663 1.763 1.731 Vibration 7 0.668 1.746 1.662 Vibration 8 0.692 1.675 1.422 Vibration 9 0.755 1.498 1.013 Vibration 10 0.770 1.458 0.943 Vibration 11 0.789 1.410 0.866 Vibration 12 0.844 1.278 0.690 Vibration 13 0.864 1.231 0.637 Q Log10(Q) Ln(Q) Total Bot 0.181763D-72 -72.740495 -167.491178 Total V=0 0.183663D+16 15.264021 35.146707 Vib (Bot) 0.302336D-85 -85.519511 -196.915950 Vib (Bot) 1 0.385771D+01 0.586330 1.350074 Vib (Bot) 2 0.247631D+01 0.393804 0.906768 Vib (Bot) 3 0.104759D+01 0.020192 0.046493 Vib (Bot) 4 0.929510D+00 -0.031746 -0.073098 Vib (Bot) 5 0.926418D+00 -0.033193 -0.076429 Vib (Bot) 6 0.780778D+00 -0.107473 -0.247465 Vib (Bot) 7 0.746982D+00 -0.126690 -0.291715 Vib (Bot) 8 0.636240D+00 -0.196379 -0.452180 Vib (Bot) 9 0.465281D+00 -0.332284 -0.765113 Vib (Bot) 10 0.437892D+00 -0.358633 -0.825783 Vib (Bot) 11 0.408077D+00 -0.389257 -0.896298 Vib (Bot) 12 0.340784D+00 -0.467521 -1.076508 Vib (Bot) 13 0.320568D+00 -0.494079 -1.137660 Vib (V=0) 0.305495D+03 2.485005 5.721935 Vib (V=0) 1 0.438998D+01 0.642462 1.479324 Vib (V=0) 2 0.302628D+01 0.480909 1.107334 Vib (V=0) 3 0.166080D+01 0.220316 0.507297 Vib (V=0) 4 0.155546D+01 0.191858 0.441769 Vib (V=0) 5 0.155273D+01 0.191097 0.440018 Vib (V=0) 6 0.142715D+01 0.154471 0.355682 Vib (V=0) 7 0.139888D+01 0.145780 0.335670 Vib (V=0) 8 0.130920D+01 0.117005 0.269415 Vib (V=0) 9 0.118300D+01 0.072984 0.168052 Vib (V=0) 10 0.116464D+01 0.066193 0.152414 Vib (V=0) 11 0.114539D+01 0.058953 0.135745 Vib (V=0) 12 0.110509D+01 0.043397 0.099926 Vib (V=0) 13 0.109394D+01 0.038993 0.089785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405528D+08 7.608021 17.518116 Rotational 0.148250D+06 5.170995 11.906656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007214 0.000002189 0.000001080 2 6 0.000000313 -0.000006335 -0.000000133 3 1 0.000000139 0.000000603 -0.000000916 4 1 -0.000001150 0.000002924 -0.000000359 5 1 0.000002113 0.000003448 -0.000000230 6 6 0.000017348 0.000002329 -0.000001397 7 1 -0.000004065 0.000000015 0.000000623 8 1 -0.000003912 -0.000002006 0.000001722 9 1 -0.000004276 -0.000000201 -0.000001365 10 8 0.000000206 0.000000356 0.000000291 11 6 0.000006582 -0.000003283 -0.000001973 12 6 -0.000003929 0.000000072 -0.000004981 13 1 -0.000000177 -0.000000668 0.000000863 14 1 0.000002285 -0.000000957 0.000001965 15 1 0.000000474 0.000001032 0.000003888 16 6 -0.000010880 0.000008875 0.000010545 17 1 0.000003012 -0.000001838 -0.000002112 18 1 0.000002262 -0.000000852 -0.000004056 19 1 0.000002092 -0.000003584 -0.000001725 20 1 0.000000743 -0.000002713 0.000000203 21 1 -0.000001966 0.000000594 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017348 RMS 0.000003991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007409 RMS 0.000002457 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 --- 0.00212 0.00214 0.00283 0.00285 0.00511 Eigenvalues --- 0.00668 0.03832 0.04029 0.04331 0.04347 Eigenvalues --- 0.04443 0.04443 0.04471 0.04568 0.04578 Eigenvalues --- 0.04587 0.05593 0.05881 0.06766 0.06776 Eigenvalues --- 0.11934 0.11952 0.12212 0.12260 0.12448 Eigenvalues --- 0.12505 0.13025 0.13454 0.14294 0.14295 Eigenvalues --- 0.14603 0.14827 0.18719 0.19381 0.19383 Eigenvalues --- 0.19700 0.22423 0.26989 0.27465 0.28538 Eigenvalues --- 0.29310 0.30347 0.32198 0.33117 0.33153 Eigenvalues --- 0.33178 0.33214 0.33318 0.33353 0.33474 Eigenvalues --- 0.33521 0.34008 0.34148 0.34170 0.34297 Eigenvalues --- 0.34813 0.39131 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019244 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87600 -0.00000 0.00000 0.00000 0.00000 2.87600 R2 2.88805 -0.00001 0.00000 -0.00003 -0.00003 2.88802 R3 2.70538 -0.00000 0.00000 -0.00000 -0.00000 2.70537 R4 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 R5 2.06195 0.00000 0.00000 -0.00000 -0.00000 2.06194 R6 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R7 2.06459 -0.00000 0.00000 -0.00001 -0.00001 2.06458 R8 2.06365 0.00000 0.00000 0.00000 0.00000 2.06366 R9 2.06588 0.00000 0.00000 0.00002 0.00002 2.06590 R10 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R11 2.70538 -0.00000 0.00000 -0.00000 -0.00000 2.70537 R12 2.87600 -0.00000 0.00000 0.00000 0.00000 2.87600 R13 2.88805 -0.00001 0.00000 -0.00003 -0.00003 2.88802 R14 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 R15 2.06195 0.00000 0.00000 -0.00000 -0.00000 2.06194 R16 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R17 2.06459 -0.00000 0.00000 -0.00001 -0.00001 2.06458 R18 2.06365 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.06588 0.00000 0.00000 0.00002 0.00002 2.06590 R20 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 A1 1.95782 0.00000 0.00000 0.00002 0.00002 1.95784 A2 1.86567 -0.00001 0.00000 -0.00003 -0.00003 1.86564 A3 1.89756 0.00000 0.00000 0.00003 0.00003 1.89759 A4 1.93466 0.00000 0.00000 0.00000 0.00000 1.93466 A5 1.90226 -0.00000 0.00000 -0.00002 -0.00002 1.90225 A6 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90482 A7 1.93059 -0.00000 0.00000 -0.00001 -0.00001 1.93057 A8 1.92214 -0.00000 0.00000 -0.00004 -0.00004 1.92210 A9 1.93328 0.00000 0.00000 0.00004 0.00004 1.93332 A10 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A11 1.89675 0.00000 0.00000 0.00002 0.00002 1.89677 A12 1.89164 -0.00000 0.00000 -0.00000 -0.00000 1.89164 A13 1.94604 0.00000 0.00000 0.00003 0.00003 1.94607 A14 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A15 1.92165 0.00001 0.00000 0.00005 0.00005 1.92170 A16 1.88020 -0.00000 0.00000 -0.00003 -0.00003 1.88017 A17 1.88851 -0.00000 0.00000 -0.00002 -0.00002 1.88849 A18 1.89363 -0.00000 0.00000 -0.00003 -0.00003 1.89359 A19 2.02618 0.00001 0.00000 0.00002 0.00002 2.02620 A20 1.86567 -0.00001 0.00000 -0.00003 -0.00003 1.86564 A21 1.93466 0.00000 0.00000 0.00000 0.00000 1.93466 A22 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90482 A23 1.95782 0.00000 0.00000 0.00002 0.00002 1.95784 A24 1.89756 0.00000 0.00000 0.00003 0.00003 1.89759 A25 1.90226 -0.00000 0.00000 -0.00002 -0.00002 1.90225 A26 1.93059 -0.00000 0.00000 -0.00001 -0.00001 1.93057 A27 1.92214 -0.00000 0.00000 -0.00004 -0.00004 1.92210 A28 1.93328 0.00000 0.00000 0.00004 0.00004 1.93332 A29 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A30 1.89675 0.00000 0.00000 0.00002 0.00002 1.89677 A31 1.89164 -0.00000 0.00000 -0.00000 -0.00000 1.89164 A32 1.94604 0.00000 0.00000 0.00003 0.00003 1.94607 A33 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A34 1.92165 0.00001 0.00000 0.00005 0.00005 1.92170 A35 1.88020 -0.00000 0.00000 -0.00003 -0.00003 1.88017 A36 1.88851 -0.00000 0.00000 -0.00002 -0.00002 1.88849 A37 1.89363 -0.00000 0.00000 -0.00003 -0.00003 1.89359 D1 3.11442 0.00000 0.00000 0.00001 0.00001 3.11443 D2 -1.08225 -0.00000 0.00000 -0.00003 -0.00003 -1.08227 D3 1.01012 -0.00000 0.00000 -0.00003 -0.00003 1.01009 D4 -1.04474 0.00000 0.00000 0.00000 0.00000 -1.04474 D5 1.04178 0.00000 0.00000 -0.00003 -0.00003 1.04175 D6 3.13414 0.00000 0.00000 -0.00003 -0.00003 3.13411 D7 1.00938 0.00000 0.00000 -0.00000 -0.00000 1.00938 D8 3.09589 -0.00000 0.00000 -0.00003 -0.00003 3.09586 D9 -1.09492 -0.00000 0.00000 -0.00004 -0.00004 -1.09496 D10 3.10588 -0.00000 0.00000 0.00011 0.00011 3.10600 D11 -1.08433 -0.00000 0.00000 0.00010 0.00010 -1.08423 D12 1.00952 -0.00000 0.00000 0.00009 0.00009 1.00961 D13 1.02182 0.00000 0.00000 0.00014 0.00014 1.02196 D14 3.11480 0.00000 0.00000 0.00012 0.00012 3.11492 D15 -1.07455 0.00000 0.00000 0.00011 0.00011 -1.07443 D16 -1.07498 0.00000 0.00000 0.00015 0.00015 -1.07483 D17 1.01800 0.00000 0.00000 0.00014 0.00014 1.01813 D18 3.11184 -0.00000 0.00000 0.00013 0.00013 3.11196 D19 2.68377 -0.00000 0.00000 -0.00017 -0.00017 2.68360 D20 -1.46085 -0.00000 0.00000 -0.00016 -0.00016 -1.46101 D21 0.63442 -0.00000 0.00000 -0.00019 -0.00019 0.63424 D22 2.68377 -0.00000 0.00000 -0.00017 -0.00017 2.68360 D23 -1.46085 -0.00000 0.00000 -0.00016 -0.00016 -1.46101 D24 0.63442 -0.00000 0.00000 -0.00019 -0.00019 0.63424 D25 -1.04474 0.00000 0.00000 0.00000 0.00000 -1.04474 D26 1.04178 0.00000 0.00000 -0.00003 -0.00003 1.04175 D27 3.13414 0.00000 0.00000 -0.00003 -0.00003 3.13411 D28 3.11442 0.00000 0.00000 0.00001 0.00001 3.11443 D29 -1.08225 -0.00000 0.00000 -0.00003 -0.00003 -1.08227 D30 1.01012 -0.00000 0.00000 -0.00003 -0.00003 1.01009 D31 1.00938 0.00000 0.00000 -0.00000 -0.00000 1.00938 D32 3.09589 -0.00000 0.00000 -0.00003 -0.00003 3.09586 D33 -1.09492 -0.00000 0.00000 -0.00004 -0.00004 -1.09496 D34 1.02182 0.00000 0.00000 0.00014 0.00014 1.02196 D35 3.11480 0.00000 0.00000 0.00012 0.00012 3.11492 D36 -1.07455 0.00000 0.00000 0.00011 0.00011 -1.07443 D37 3.10588 -0.00000 0.00000 0.00011 0.00011 3.10600 D38 -1.08433 -0.00000 0.00000 0.00010 0.00010 -1.08423 D39 1.00952 -0.00000 0.00000 0.00009 0.00009 1.00961 D40 -1.07498 0.00000 0.00000 0.00015 0.00015 -1.07483 D41 1.01800 0.00000 0.00000 0.00014 0.00014 1.01813 D42 3.11184 -0.00000 0.00000 0.00013 0.00013 3.11196 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.118902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5283 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4316 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5219 -DE/DX = 0.0 ! ! R13 R(11,16) 1.5283 -DE/DX = 0.0 ! ! R14 R(11,20) 1.0982 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0926 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0925 -DE/DX = 0.0 ! ! R18 R(16,17) 1.092 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0932 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1748 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.8948 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.7224 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.8476 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.9917 -DE/DX = 0.0 ! ! A6 A(10,1,21) 109.1385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6145 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.1305 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.7689 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1927 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.676 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.383 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4997 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.7078 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.1026 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2036 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4968 -DE/DX = 0.0 ! ! A19 A(1,10,11) 116.0916 -DE/DX = 0.0 ! ! A20 A(10,11,12) 106.8948 -DE/DX = 0.0 ! ! A21 A(10,11,16) 110.8476 -DE/DX = 0.0 ! ! A22 A(10,11,20) 109.1385 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.1748 -DE/DX = 0.0 ! ! A24 A(12,11,20) 108.7224 -DE/DX = 0.0 ! ! A25 A(16,11,20) 108.9917 -DE/DX = 0.0 ! ! A26 A(11,12,13) 110.6145 -DE/DX = 0.0 ! ! A27 A(11,12,14) 110.1305 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.7689 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1927 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.676 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.383 -DE/DX = 0.0 ! ! A32 A(11,16,17) 111.4997 -DE/DX = 0.0 ! ! A33 A(11,16,18) 110.7078 -DE/DX = 0.0 ! ! A34 A(11,16,19) 110.1026 -DE/DX = 0.0 ! ! A35 A(17,16,18) 107.7275 -DE/DX = 0.0 ! ! A36 A(17,16,19) 108.2036 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.4968 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.4434 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.0082 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.8756 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8591 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.6893 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.5731 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.8332 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 177.3816 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) -62.7346 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.954 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -62.1273 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 57.841 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.5461 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.4647 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.5669 -DE/DX = 0.0 ! ! D16 D(21,1,6,7) -61.5917 -DE/DX = 0.0 ! ! D17 D(21,1,6,8) 58.3269 -DE/DX = 0.0 ! ! D18 D(21,1,6,9) 178.2953 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 153.7686 -DE/DX = 0.0 ! ! D20 D(6,1,10,11) -83.7004 -DE/DX = 0.0 ! ! D21 D(21,1,10,11) 36.3498 -DE/DX = 0.0 ! ! D22 D(1,10,11,12) 153.7686 -DE/DX = 0.0 ! ! D23 D(1,10,11,16) -83.7004 -DE/DX = 0.0 ! ! D24 D(1,10,11,20) 36.3498 -DE/DX = 0.0 ! ! D25 D(10,11,12,13) -59.8591 -DE/DX = 0.0 ! ! D26 D(10,11,12,14) 59.6893 -DE/DX = 0.0 ! ! D27 D(10,11,12,15) 179.5731 -DE/DX = 0.0 ! ! D28 D(16,11,12,13) 178.4434 -DE/DX = 0.0 ! ! D29 D(16,11,12,14) -62.0082 -DE/DX = 0.0 ! ! D30 D(16,11,12,15) 57.8756 -DE/DX = 0.0 ! ! D31 D(20,11,12,13) 57.8332 -DE/DX = 0.0 ! ! D32 D(20,11,12,14) 177.3816 -DE/DX = 0.0 ! ! D33 D(20,11,12,15) -62.7346 -DE/DX = 0.0 ! ! D34 D(10,11,16,17) 58.5461 -DE/DX = 0.0 ! ! D35 D(10,11,16,18) 178.4647 -DE/DX = 0.0 ! ! D36 D(10,11,16,19) -61.5669 -DE/DX = 0.0 ! ! D37 D(12,11,16,17) 177.954 -DE/DX = 0.0 ! ! D38 D(12,11,16,18) -62.1273 -DE/DX = 0.0 ! ! D39 D(12,11,16,19) 57.841 -DE/DX = 0.0 ! ! D40 D(20,11,16,17) -61.5917 -DE/DX = 0.0 ! ! D41 D(20,11,16,18) 58.3269 -DE/DX = 0.0 ! ! D42 D(20,11,16,19) 178.2953 -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 0.500441D+00 0.127200D+01 0.424292D+01 x -0.204304D+00 -0.519290D+00 -0.173216D+01 y -0.353866D+00 -0.899436D+00 -0.300020D+01 z -0.288930D+00 -0.734387D+00 -0.244965D+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 0.807403D+02 0.119645D+02 0.133123D+02 aniso 0.164042D+02 0.243086D+01 0.270469D+01 xx 0.810054D+02 0.120038D+02 0.133560D+02 yx 0.763175D+00 0.113091D+00 0.125831D+00 yy 0.768928D+02 0.113943D+02 0.126779D+02 zx -0.670768D+01 -0.993976D+00 -0.110595D+01 zy -0.550191D+01 -0.815300D+00 -0.907143D+00 zz 0.843226D+02 0.124953D+02 0.139029D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.33515700 -0.26027051 0.33188124 6 -0.72141534 2.06197139 -1.32020702 1 1.09157412 2.90960144 -1.81640359 1 -1.68792479 1.53790281 -3.06796219 1 -1.86587856 3.47446837 -0.34163688 6 -2.83854744 -1.46089219 1.12711631 1 -2.53671251 -3.16290487 2.25437484 1 -3.95233045 -0.14318387 2.26333644 1 -3.93873546 -1.97903475 -0.54139088 8 1.15721619 -2.00435724 -1.09991424 6 2.64958938 -3.74844396 0.33188124 6 3.03584772 -6.07068586 -1.32020702 1 1.22285826 -6.91831591 -1.81640359 1 4.00235717 -5.54661728 -3.06796219 1 4.18031094 -7.48318284 -0.34163688 6 5.15297982 -2.54782228 1.12711631 1 4.85114489 -0.84580960 2.25437484 1 6.26676283 -3.86553060 2.26333644 1 6.25316784 -2.02967972 -0.54139088 1 1.59861628 -4.30761625 2.03180037 1 0.71581610 0.29890178 2.03180037 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.500441D+00 0.127200D+01 0.424292D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.500441D+00 0.127200D+01 0.424292D+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 0.807403D+02 0.119645D+02 0.133123D+02 aniso 0.164042D+02 0.243086D+01 0.270469D+01 xx 0.852466D+02 0.126322D+02 0.140553D+02 yx -0.652629D+01 -0.967097D+00 -0.107604D+01 yy 0.841330D+02 0.124672D+02 0.138717D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.728411D+02 0.107939D+02 0.120099D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\22-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H14O diisopropyl ether\\0,1\C,-0.2555218194,0.00234455 98,-0.1263799495\C,0.143486599,-0.1814004387,1.3307602499\H,1.19079341 22,-0.4776752369,1.4078583708\H,0.012896852,0.755602292,1.8774375116\H ,-0.4727567471,-0.9472551467,1.8075667059\C,-1.728358785,0.3811698242, 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DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 20 minutes 14.2 seconds. Elapsed time: 0 days 0 hours 20 minutes 19.3 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 22 18:50:22 2025.