Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/566855/Gau-26774.inp" -scrdir="/scratch/webmo-13362/566855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26775. 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 5-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------------------------------------------- C7H15O(+1) protonated cis 4-methylcyclohexanol isomer 1 ------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 C 2 B17 1 A16 6 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.5244 B2 1.5244 B3 1.57569 B4 1.49581 B5 1.57569 B6 1.1141 B7 1.10596 B8 1.49885 B9 1.03273 B10 1.03273 B11 1.09648 B12 1.10596 B13 1.1141 B14 1.09862 B15 1.07384 B16 1.09915 B17 1.52945 B18 1.12586 B19 1.12586 B20 1.09467 B21 1.09862 B22 1.07384 A1 111.27479 A2 110.97592 A3 113.54551 A4 110.97592 A5 106.6886 A6 106.23178 A7 109.67347 A8 111.78917 A9 111.78917 A10 108.69674 A11 106.23178 A12 106.6886 A13 110.24012 A14 113.10429 A15 107.67329 A16 111.03374 A17 109.83955 A18 109.83955 A19 110.86035 A20 110.24012 A21 113.10429 D1 54.17005 D2 -53.45384 D3 -54.17005 D4 179.64519 D5 -69.45835 D6 69.90976 D7 59.28784 D8 177.70269 D9 -171.82164 D10 69.45835 D11 -179.64519 D12 -63.7065 D13 175.47979 D14 63.60459 D15 -178.39152 D16 -179.57488 D17 -56.06686 D18 62.17913 D19 63.7065 D20 -175.47979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 estimate D2E/DX2 ! ! R2 R(1,6) 1.5757 estimate D2E/DX2 ! ! R3 R(1,22) 1.0986 estimate D2E/DX2 ! ! R4 R(1,23) 1.0738 estimate D2E/DX2 ! ! R5 R(2,3) 1.5244 estimate D2E/DX2 ! ! R6 R(2,17) 1.0992 estimate D2E/DX2 ! ! R7 R(2,18) 1.5294 estimate D2E/DX2 ! ! R8 R(3,4) 1.5757 estimate D2E/DX2 ! ! R9 R(3,15) 1.0986 estimate D2E/DX2 ! ! R10 R(3,16) 1.0738 estimate D2E/DX2 ! ! R11 R(4,5) 1.4958 estimate D2E/DX2 ! ! R12 R(4,13) 1.106 estimate D2E/DX2 ! ! R13 R(4,14) 1.1141 estimate D2E/DX2 ! ! R14 R(5,6) 1.4958 estimate D2E/DX2 ! ! R15 R(5,9) 1.4989 estimate D2E/DX2 ! ! R16 R(5,12) 1.0965 estimate D2E/DX2 ! ! R17 R(6,7) 1.1141 estimate D2E/DX2 ! ! R18 R(6,8) 1.106 estimate D2E/DX2 ! ! R19 R(9,10) 1.0327 estimate D2E/DX2 ! ! R20 R(9,11) 1.0327 estimate D2E/DX2 ! ! R21 R(18,19) 1.1259 estimate D2E/DX2 ! ! R22 R(18,20) 1.1259 estimate D2E/DX2 ! ! R23 R(18,21) 1.0947 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9759 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.2401 estimate D2E/DX2 ! ! A3 A(2,1,23) 113.1043 estimate D2E/DX2 ! ! A4 A(6,1,22) 106.6055 estimate D2E/DX2 ! ! A5 A(6,1,23) 107.8085 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.8372 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2748 estimate D2E/DX2 ! ! A8 A(1,2,17) 107.6733 estimate D2E/DX2 ! ! A9 A(1,2,18) 111.0337 estimate D2E/DX2 ! ! A10 A(3,2,17) 107.6733 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.0337 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.9748 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9759 estimate D2E/DX2 ! ! A14 A(2,3,15) 110.2401 estimate D2E/DX2 ! ! A15 A(2,3,16) 113.1043 estimate D2E/DX2 ! ! A16 A(4,3,15) 106.6055 estimate D2E/DX2 ! ! A17 A(4,3,16) 107.8085 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.8372 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.5455 estimate D2E/DX2 ! ! A20 A(3,4,13) 106.2318 estimate D2E/DX2 ! ! A21 A(3,4,14) 106.6886 estimate D2E/DX2 ! ! A22 A(5,4,13) 111.5059 estimate D2E/DX2 ! ! A23 A(5,4,14) 113.8162 estimate D2E/DX2 ! ! A24 A(13,4,14) 104.3454 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.6967 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.6735 estimate D2E/DX2 ! ! A27 A(4,5,12) 108.6967 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.6735 estimate D2E/DX2 ! ! A29 A(6,5,12) 108.6967 estimate D2E/DX2 ! ! A30 A(9,5,12) 108.331 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.5455 estimate D2E/DX2 ! ! A32 A(1,6,7) 106.6886 estimate D2E/DX2 ! ! A33 A(1,6,8) 106.2318 estimate D2E/DX2 ! ! A34 A(5,6,7) 113.8162 estimate D2E/DX2 ! ! A35 A(5,6,8) 111.5059 estimate D2E/DX2 ! ! A36 A(7,6,8) 104.3454 estimate D2E/DX2 ! ! A37 A(5,9,10) 111.7892 estimate D2E/DX2 ! ! A38 A(5,9,11) 111.7892 estimate D2E/DX2 ! ! A39 A(10,9,11) 105.8133 estimate D2E/DX2 ! ! A40 A(2,18,19) 109.8396 estimate D2E/DX2 ! ! A41 A(2,18,20) 109.8396 estimate D2E/DX2 ! ! A42 A(2,18,21) 110.8604 estimate D2E/DX2 ! ! A43 A(19,18,20) 111.9182 estimate D2E/DX2 ! ! A44 A(19,18,21) 107.1657 estimate D2E/DX2 ! ! A45 A(20,18,21) 107.1657 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.1701 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 63.6046 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -178.3915 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 63.7065 estimate D2E/DX2 ! ! D5 D(22,1,2,17) -178.5189 estimate D2E/DX2 ! ! D6 D(22,1,2,18) -60.515 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -175.4798 estimate D2E/DX2 ! ! D8 D(23,1,2,17) -57.7051 estimate D2E/DX2 ! ! D9 D(23,1,2,18) 60.2987 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.4538 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.6452 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -69.4584 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -66.61 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 59.5814 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 170.4778 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 177.8255 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -55.9831 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 54.9133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.1701 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -63.7065 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 175.4798 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -63.6046 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 178.5189 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 57.7051 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 178.3915 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 60.515 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -60.2987 estimate D2E/DX2 ! ! D28 D(1,2,18,19) -179.5749 estimate D2E/DX2 ! ! D29 D(1,2,18,20) -56.0669 estimate D2E/DX2 ! ! D30 D(1,2,18,21) 62.1791 estimate D2E/DX2 ! ! D31 D(3,2,18,19) 56.0669 estimate D2E/DX2 ! ! D32 D(3,2,18,20) 179.5749 estimate D2E/DX2 ! ! D33 D(3,2,18,21) -62.1791 estimate D2E/DX2 ! ! D34 D(17,2,18,19) -61.754 estimate D2E/DX2 ! ! D35 D(17,2,18,20) 61.754 estimate D2E/DX2 ! ! D36 D(17,2,18,21) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -53.4538 estimate D2E/DX2 ! ! D38 D(2,3,4,13) 69.4584 estimate D2E/DX2 ! ! D39 D(2,3,4,14) -179.6452 estimate D2E/DX2 ! ! D40 D(15,3,4,5) 66.61 estimate D2E/DX2 ! ! D41 D(15,3,4,13) -170.4778 estimate D2E/DX2 ! ! D42 D(15,3,4,14) -59.5814 estimate D2E/DX2 ! ! D43 D(16,3,4,5) -177.8255 estimate D2E/DX2 ! ! D44 D(16,3,4,13) -54.9133 estimate D2E/DX2 ! ! D45 D(16,3,4,14) 55.9831 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 51.8962 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -69.9098 estimate D2E/DX2 ! ! D48 D(3,4,5,12) 171.8216 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -68.0658 estimate D2E/DX2 ! ! D50 D(13,4,5,9) 170.1282 estimate D2E/DX2 ! ! D51 D(13,4,5,12) 51.8596 estimate D2E/DX2 ! ! D52 D(14,4,5,6) 174.223 estimate D2E/DX2 ! ! D53 D(14,4,5,9) 52.417 estimate D2E/DX2 ! ! D54 D(14,4,5,12) -65.8517 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -51.8962 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -174.223 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 68.0658 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 69.9098 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -52.417 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -170.1282 estimate D2E/DX2 ! ! D61 D(12,5,6,1) -171.8216 estimate D2E/DX2 ! ! D62 D(12,5,6,7) 65.8517 estimate D2E/DX2 ! ! D63 D(12,5,6,8) -51.8596 estimate D2E/DX2 ! ! D64 D(4,5,9,10) -177.7027 estimate D2E/DX2 ! ! D65 D(4,5,9,11) -59.2878 estimate D2E/DX2 ! ! D66 D(6,5,9,10) 59.2878 estimate D2E/DX2 ! ! D67 D(6,5,9,11) 177.7027 estimate D2E/DX2 ! ! D68 D(12,5,9,10) -59.2074 estimate D2E/DX2 ! ! D69 D(12,5,9,11) 59.2074 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= 138 maximum allowed number of steps= 138. 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 1.524399 3 6 0 1.420513 0.000000 2.077514 4 6 0 2.258630 1.192844 1.479618 5 6 0 2.252150 1.237305 -0.015522 6 6 0 0.861254 1.192844 -0.564058 7 1 0 0.817861 1.121455 -1.675019 8 1 0 0.302121 2.117095 -0.326815 9 8 0 3.045520 0.087152 -0.557993 10 1 0 3.094439 0.107779 -1.589357 11 1 0 4.024348 0.107779 -0.229357 12 1 0 2.728922 2.169337 -0.341517 13 1 0 1.834678 2.117095 1.914565 14 1 0 3.278134 1.121455 1.923155 15 1 0 1.940360 -0.924133 1.789933 16 1 0 1.455911 0.077842 3.147946 17 1 0 -0.488026 0.926618 1.858090 18 6 0 -0.802839 -1.180389 2.073345 19 1 0 -0.796146 -1.156577 3.198937 20 1 0 -1.849294 -1.156577 1.658697 21 1 0 -0.355768 -2.131697 1.767658 22 1 0 0.456604 -0.924133 -0.380073 23 1 0 -0.984639 0.077842 -0.421382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524399 0.000000 3 C 2.516729 1.524399 0.000000 4 C 2.951873 2.554661 1.575689 0.000000 5 C 2.569697 2.995740 2.569697 1.495814 0.000000 6 C 1.575689 2.554661 2.951873 2.475736 1.495814 7 H 2.175372 3.487525 3.962620 3.468810 2.196482 8 H 2.163372 2.828492 3.393184 2.818753 2.161839 9 O 3.097441 3.690412 3.097441 2.448184 1.498853 10 H 3.480406 4.391202 4.032319 3.360736 2.112401 11 H 4.032319 4.391202 3.480406 2.686209 2.112401 12 H 3.502809 3.954072 3.502809 2.119256 1.096480 13 H 3.393184 2.828492 2.163372 1.105963 2.161839 14 H 3.962620 3.487525 2.175372 1.114097 2.196482 15 H 2.796941 2.165531 1.098619 2.163141 2.833495 16 H 3.469193 2.182118 1.073842 2.161228 3.462063 17 H 2.132906 1.099154 2.132906 2.785361 3.333994 18 C 2.517266 1.529448 2.517266 3.918844 4.420584 19 H 3.493525 2.185314 2.740226 4.219892 5.035427 20 H 2.740226 2.185314 3.493525 4.735703 5.035427 21 H 2.792010 2.174828 2.792010 4.239176 4.618565 22 H 1.098619 2.165531 2.796941 3.344747 2.833495 23 H 1.073842 2.182118 3.469193 3.921201 3.462063 6 7 8 9 10 6 C 0.000000 7 H 1.114097 0.000000 8 H 1.105963 1.753550 0.000000 9 O 2.448184 2.698146 3.420577 0.000000 10 H 2.686209 2.493528 3.664479 1.032730 0.000000 11 H 3.360736 3.660468 4.231054 1.032730 1.647522 12 H 2.119256 2.555080 2.427407 2.117212 2.437361 13 H 2.818753 3.861389 2.715238 3.420577 4.231054 14 H 3.468810 4.358876 3.861389 2.698146 3.660468 15 H 3.344747 4.177358 4.051360 2.785110 3.717035 16 H 3.921201 4.975663 4.190913 4.032484 5.012755 17 H 2.785361 3.771758 2.610629 4.362122 5.038795 18 C 3.918844 4.687791 4.225531 4.831197 5.501231 19 H 4.735703 5.616929 4.934983 5.515413 6.297858 20 H 4.219892 4.839092 4.391785 5.515413 6.048881 21 H 4.239176 4.879798 4.782455 4.679819 5.309307 22 H 2.163141 2.447819 3.045615 2.785110 3.079835 23 H 2.161228 2.430995 2.413140 4.032484 4.243105 11 12 13 14 15 11 H 0.000000 12 H 2.437361 0.000000 13 H 3.664479 2.427407 0.000000 14 H 2.493528 2.555080 1.753550 0.000000 15 H 3.079835 3.838550 3.045615 2.447819 0.000000 16 H 4.243105 4.262776 2.413140 2.430995 1.755802 17 H 5.038795 4.090401 2.610629 3.771758 3.054011 18 C 5.501231 5.433742 4.225531 4.687791 2.769680 19 H 6.048881 6.001885 4.391785 4.839092 3.086711 20 H 6.297858 6.001885 4.934983 5.616929 3.799043 21 H 5.309307 5.697616 4.782455 4.879798 2.594400 22 H 3.717035 3.838550 4.051360 4.177358 2.628775 23 H 5.012755 4.262776 4.190913 4.975663 3.801248 16 17 18 19 20 16 H 0.000000 17 H 2.482547 0.000000 18 C 2.799975 2.141243 0.000000 19 H 2.568686 2.496499 1.125864 0.000000 20 H 3.829625 2.496499 1.125864 1.865867 0.000000 21 H 3.173238 3.062509 1.094670 1.786995 1.786995 22 H 3.801248 3.054011 2.769680 3.799043 3.086711 23 H 4.323931 2.482547 2.799975 3.829625 2.568686 21 22 23 21 H 0.000000 22 H 2.594400 0.000000 23 H 3.173238 1.755802 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226584 0.581695 1.258364 2 6 0 -0.877998 1.143809 0.000000 3 6 0 -0.226584 0.581695 -1.258364 4 6 0 -0.226584 -0.993860 -1.237868 5 6 0 0.379231 -1.575352 -0.000000 6 6 0 -0.226584 -0.993860 1.237868 7 1 0 0.267677 -1.326071 2.179438 8 1 0 -1.281223 -1.304587 1.357619 9 8 0 1.858274 -1.332470 -0.000000 10 1 0 2.316100 -1.754779 0.823761 11 1 0 2.316100 -1.754779 -0.823761 12 1 0 0.207601 -2.658316 -0.000000 13 1 0 -1.281223 -1.304587 -1.357619 14 1 0 0.267677 -1.326071 -2.179438 15 1 0 0.824936 0.894957 -1.314387 16 1 0 -0.712739 0.898388 -2.161966 17 1 0 -1.930958 0.828508 0.000000 18 6 0 -0.843169 2.672860 0.000000 19 1 0 -1.335536 3.066279 -0.932934 20 1 0 -1.335536 3.066279 0.932934 21 1 0 0.188359 3.039268 0.000000 22 1 0 0.824936 0.894957 1.314387 23 1 0 -0.712739 0.898388 2.161966 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2637258 1.4641159 1.2681456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.8891526528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.10D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 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') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 6940323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1365 344. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1514 1350. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -350.913604142 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.30319 -10.28275 -10.19613 -10.19613 -10.17712 Alpha occ. eigenvalues -- -10.17421 -10.17419 -10.16481 -1.17652 -0.86645 Alpha occ. eigenvalues -- -0.79794 -0.76547 -0.69824 -0.66856 -0.64085 Alpha occ. eigenvalues -- -0.62548 -0.59110 -0.55014 -0.52413 -0.46336 Alpha occ. eigenvalues -- -0.45841 -0.45647 -0.43653 -0.43004 -0.39983 Alpha occ. eigenvalues -- -0.39227 -0.37461 -0.37459 -0.35910 -0.32899 Alpha occ. eigenvalues -- -0.32631 -0.31221 Alpha virt. eigenvalues -- -0.04741 0.00687 0.01110 0.01347 0.02229 Alpha virt. eigenvalues -- 0.02841 0.03449 0.04842 0.04959 0.06244 Alpha virt. eigenvalues -- 0.06675 0.06773 0.08057 0.08080 0.09361 Alpha virt. eigenvalues -- 0.09770 0.10292 0.10955 0.11151 0.12641 Alpha virt. eigenvalues -- 0.13251 0.13310 0.14524 0.14568 0.15297 Alpha virt. eigenvalues -- 0.16218 0.16365 0.16410 0.17707 0.18254 Alpha virt. eigenvalues -- 0.18538 0.18780 0.18800 0.19463 0.20272 Alpha virt. eigenvalues -- 0.20940 0.21267 0.21892 0.22474 0.23953 Alpha virt. eigenvalues -- 0.24324 0.24974 0.25107 0.26010 0.27349 Alpha virt. eigenvalues -- 0.28278 0.28645 0.29657 0.29777 0.30144 Alpha virt. eigenvalues -- 0.31101 0.31724 0.32670 0.33883 0.37764 Alpha virt. eigenvalues -- 0.39545 0.40241 0.41245 0.41974 0.44333 Alpha virt. eigenvalues -- 0.45058 0.46287 0.46802 0.49442 0.50398 Alpha virt. eigenvalues -- 0.51808 0.52160 0.52808 0.54250 0.55579 Alpha virt. eigenvalues -- 0.56863 0.57114 0.57880 0.58536 0.61090 Alpha virt. eigenvalues -- 0.61268 0.62052 0.63575 0.64658 0.64728 Alpha virt. eigenvalues -- 0.65722 0.67430 0.67822 0.69278 0.69834 Alpha virt. eigenvalues -- 0.69871 0.70224 0.72720 0.73921 0.74463 Alpha virt. eigenvalues -- 0.74479 0.75282 0.78903 0.82571 0.83549 Alpha virt. eigenvalues -- 0.84186 0.86750 0.86993 0.89930 0.90550 Alpha virt. eigenvalues -- 0.93879 0.94762 0.95455 0.95985 0.98902 Alpha virt. eigenvalues -- 0.99429 1.00497 1.04299 1.07719 1.09180 Alpha virt. eigenvalues -- 1.11123 1.12283 1.14499 1.18587 1.20328 Alpha virt. eigenvalues -- 1.21564 1.23298 1.23761 1.26221 1.26300 Alpha virt. eigenvalues -- 1.29649 1.29910 1.32059 1.32695 1.34184 Alpha virt. eigenvalues -- 1.34497 1.35596 1.36165 1.36373 1.38798 Alpha virt. eigenvalues -- 1.40337 1.41745 1.44098 1.44454 1.45945 Alpha virt. eigenvalues -- 1.48120 1.48607 1.52901 1.56667 1.58795 Alpha virt. eigenvalues -- 1.59650 1.69482 1.69913 1.72682 1.75113 Alpha virt. eigenvalues -- 1.75775 1.79911 1.82044 1.83022 1.86270 Alpha virt. eigenvalues -- 1.90936 1.92046 1.94936 1.96459 1.98721 Alpha virt. eigenvalues -- 2.00899 2.01379 2.05063 2.05226 2.12788 Alpha virt. eigenvalues -- 2.14797 2.18237 2.18469 2.18896 2.21226 Alpha virt. eigenvalues -- 2.21937 2.24168 2.25585 2.27217 2.31486 Alpha virt. eigenvalues -- 2.31536 2.32576 2.34379 2.34705 2.35440 Alpha virt. eigenvalues -- 2.40000 2.40883 2.42573 2.43591 2.44269 Alpha virt. eigenvalues -- 2.51536 2.52409 2.54082 2.55186 2.58998 Alpha virt. eigenvalues -- 2.59091 2.66054 2.68972 2.69105 2.72335 Alpha virt. eigenvalues -- 2.73809 2.78333 2.78810 2.80882 2.83474 Alpha virt. eigenvalues -- 2.84623 2.85338 2.86754 2.86896 2.88724 Alpha virt. eigenvalues -- 2.89595 2.95031 2.99604 3.00731 3.04814 Alpha virt. eigenvalues -- 3.13111 3.22821 3.26422 3.28372 3.29021 Alpha virt. eigenvalues -- 3.32187 3.33696 3.34364 3.36338 3.37374 Alpha virt. eigenvalues -- 3.41831 3.45318 3.46563 3.48324 3.49062 Alpha virt. eigenvalues -- 3.53079 3.53687 3.54903 3.56159 3.57611 Alpha virt. eigenvalues -- 3.58439 3.59010 3.59289 3.64721 3.65492 Alpha virt. eigenvalues -- 3.67123 3.69805 3.70863 3.73427 3.74964 Alpha virt. eigenvalues -- 3.75878 3.78164 3.79653 3.83246 3.86030 Alpha virt. eigenvalues -- 3.92803 3.96456 3.98346 4.05962 4.11647 Alpha virt. eigenvalues -- 4.19568 4.19897 4.20161 4.23033 4.26542 Alpha virt. eigenvalues -- 4.28352 4.34498 4.37490 4.39945 4.44823 Alpha virt. eigenvalues -- 4.55020 4.57116 4.60039 5.06794 5.48476 Alpha virt. eigenvalues -- 5.51662 6.86603 6.96484 6.98570 7.16854 Alpha virt. eigenvalues -- 7.20881 23.82122 23.89841 23.91635 23.95536 Alpha virt. eigenvalues -- 23.98251 24.01013 24.11653 49.81655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.649747 -0.081831 -0.082209 0.063359 0.113589 -0.196339 2 C -0.081831 5.558250 -0.081831 0.163562 -0.200578 0.163562 3 C -0.082209 -0.081831 5.649747 -0.196339 0.113589 0.063359 4 C 0.063359 0.163562 -0.196339 5.860820 0.015788 -0.017553 5 C 0.113589 -0.200578 0.113589 0.015788 5.178988 0.015788 6 C -0.196339 0.163562 0.063359 -0.017553 0.015788 5.860820 7 H -0.028464 -0.001261 -0.007355 0.013439 -0.007697 0.377344 8 H -0.080027 -0.004362 0.012061 -0.007534 -0.043521 0.469830 9 O 0.003248 -0.036773 0.003248 -0.009001 0.117398 -0.009001 10 H -0.018183 0.000262 0.015182 -0.025381 0.032159 0.005140 11 H 0.015182 0.000262 -0.018183 0.005140 0.032159 -0.025381 12 H 0.002662 -0.003916 0.002662 -0.022946 0.416278 -0.022946 13 H 0.012061 -0.004362 -0.080027 0.469830 -0.043521 -0.007534 14 H -0.007355 -0.001261 -0.028464 0.377344 -0.007697 0.013439 15 H -0.017664 -0.050733 0.471529 -0.078161 0.012259 0.002637 16 H 0.019771 -0.053947 0.422012 -0.015097 0.009214 -0.006017 17 H -0.045700 0.424770 -0.045700 -0.027767 0.026311 -0.027767 18 C 0.037554 -0.025956 0.037554 -0.138193 0.079419 -0.138193 19 H 0.027119 -0.045176 -0.018544 0.001729 0.000665 -0.000040 20 H -0.018544 -0.045176 0.027119 -0.000040 0.000665 0.001729 21 H -0.020183 -0.029599 -0.020183 -0.004948 0.001557 -0.004948 22 H 0.471529 -0.050733 -0.017664 0.002637 0.012259 -0.078161 23 H 0.422012 -0.053947 0.019771 -0.006017 0.009214 -0.015097 7 8 9 10 11 12 1 C -0.028464 -0.080027 0.003248 -0.018183 0.015182 0.002662 2 C -0.001261 -0.004362 -0.036773 0.000262 0.000262 -0.003916 3 C -0.007355 0.012061 0.003248 0.015182 -0.018183 0.002662 4 C 0.013439 -0.007534 -0.009001 -0.025381 0.005140 -0.022946 5 C -0.007697 -0.043521 0.117398 0.032159 0.032159 0.416278 6 C 0.377344 0.469830 -0.009001 0.005140 -0.025381 -0.022946 7 H 0.546508 -0.025383 -0.005465 0.002508 0.000794 -0.005659 8 H -0.025383 0.509954 0.004831 -0.000312 -0.000205 -0.006488 9 O -0.005465 0.004831 7.572784 0.301103 0.301103 -0.033966 10 H 0.002508 -0.000312 0.301103 0.304421 -0.016214 -0.002257 11 H 0.000794 -0.000205 0.301103 -0.016214 0.304421 -0.002257 12 H -0.005659 -0.006488 -0.033966 -0.002257 -0.002257 0.519027 13 H 0.000082 -0.002201 0.004831 -0.000205 -0.000312 -0.006488 14 H -0.000297 0.000082 -0.005465 0.000794 0.002508 -0.005659 15 H -0.000014 -0.000321 0.002993 -0.000147 0.000222 -0.000338 16 H 0.000111 -0.000011 -0.001025 0.000020 0.000043 -0.000204 17 H 0.000081 0.001281 -0.000374 0.000027 0.000027 -0.000306 18 C -0.001767 0.000543 -0.000700 0.000857 0.000857 -0.000656 19 H 0.000017 -0.000006 0.000008 0.000000 -0.000001 -0.000005 20 H -0.000019 0.000018 0.000008 -0.000001 0.000000 -0.000005 21 H 0.000035 0.000013 -0.000042 0.000013 0.000013 -0.000005 22 H -0.005903 0.006175 0.002993 0.000222 -0.000147 -0.000338 23 H -0.005175 -0.005937 -0.001025 0.000043 0.000020 -0.000204 13 14 15 16 17 18 1 C 0.012061 -0.007355 -0.017664 0.019771 -0.045700 0.037554 2 C -0.004362 -0.001261 -0.050733 -0.053947 0.424770 -0.025956 3 C -0.080027 -0.028464 0.471529 0.422012 -0.045700 0.037554 4 C 0.469830 0.377344 -0.078161 -0.015097 -0.027767 -0.138193 5 C -0.043521 -0.007697 0.012259 0.009214 0.026311 0.079419 6 C -0.007534 0.013439 0.002637 -0.006017 -0.027767 -0.138193 7 H 0.000082 -0.000297 -0.000014 0.000111 0.000081 -0.001767 8 H -0.002201 0.000082 -0.000321 -0.000011 0.001281 0.000543 9 O 0.004831 -0.005465 0.002993 -0.001025 -0.000374 -0.000700 10 H -0.000205 0.000794 -0.000147 0.000020 0.000027 0.000857 11 H -0.000312 0.002508 0.000222 0.000043 0.000027 0.000857 12 H -0.006488 -0.005659 -0.000338 -0.000204 -0.000306 -0.000656 13 H 0.509954 -0.025383 0.006175 -0.005937 0.001281 0.000543 14 H -0.025383 0.546508 -0.005903 -0.005175 0.000081 -0.001767 15 H 0.006175 -0.005903 0.557369 -0.035387 0.007393 0.001505 16 H -0.005937 -0.005175 -0.035387 0.562245 -0.007038 -0.010543 17 H 0.001281 0.000081 0.007393 -0.007038 0.618176 -0.000785 18 C 0.000543 -0.001767 0.001505 -0.010543 -0.000785 5.531475 19 H 0.000018 -0.000019 -0.000321 0.004372 -0.007114 0.401419 20 H -0.000006 0.000017 -0.000249 -0.000110 -0.007114 0.401419 21 H 0.000013 0.000035 0.003654 -0.000150 0.007803 0.445734 22 H -0.000321 -0.000014 0.000760 -0.000149 0.007393 0.001505 23 H -0.000011 0.000111 -0.000149 -0.000233 -0.007038 -0.010543 19 20 21 22 23 1 C 0.027119 -0.018544 -0.020183 0.471529 0.422012 2 C -0.045176 -0.045176 -0.029599 -0.050733 -0.053947 3 C -0.018544 0.027119 -0.020183 -0.017664 0.019771 4 C 0.001729 -0.000040 -0.004948 0.002637 -0.006017 5 C 0.000665 0.000665 0.001557 0.012259 0.009214 6 C -0.000040 0.001729 -0.004948 -0.078161 -0.015097 7 H 0.000017 -0.000019 0.000035 -0.005903 -0.005175 8 H -0.000006 0.000018 0.000013 0.006175 -0.005937 9 O 0.000008 0.000008 -0.000042 0.002993 -0.001025 10 H 0.000000 -0.000001 0.000013 0.000222 0.000043 11 H -0.000001 0.000000 0.000013 -0.000147 0.000020 12 H -0.000005 -0.000005 -0.000005 -0.000338 -0.000204 13 H 0.000018 -0.000006 0.000013 -0.000321 -0.000011 14 H -0.000019 0.000017 0.000035 -0.000014 0.000111 15 H -0.000321 -0.000249 0.003654 0.000760 -0.000149 16 H 0.004372 -0.000110 -0.000150 -0.000149 -0.000233 17 H -0.007114 -0.007114 0.007803 0.007393 -0.007038 18 C 0.401419 0.401419 0.445734 0.001505 -0.010543 19 H 0.566204 -0.020898 -0.032846 -0.000249 -0.000110 20 H -0.020898 0.566204 -0.032846 -0.000321 0.004372 21 H -0.032846 -0.032846 0.550789 0.003654 -0.000150 22 H -0.000249 -0.000321 0.003654 0.557369 -0.035387 23 H -0.000110 0.004372 -0.000150 -0.035387 0.562245 Mulliken charges: 1 1 C -0.241333 2 C 0.460777 3 C -0.241333 4 C -0.424672 5 C 0.115714 6 C -0.424672 7 H 0.153542 8 H 0.171523 9 O -0.211709 10 H 0.399949 11 H 0.399949 12 H 0.174015 13 H 0.171523 14 H 0.153542 15 H 0.122891 16 H 0.123235 17 H 0.082078 18 C -0.611281 19 H 0.123776 20 H 0.123776 21 H 0.132587 22 H 0.122891 23 H 0.123235 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004793 2 C 0.542854 3 C 0.004793 4 C -0.099608 5 C 0.289729 6 C -0.099608 9 O 0.588188 18 C -0.231141 Electronic spatial extent (au): = 1071.5232 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4749 Y= -8.0451 Z= 0.0000 Tot= 10.3271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5850 YY= -36.3556 ZZ= -43.7323 XY= -13.8514 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6393 YY= 0.8687 ZZ= -6.5080 XY= -13.8514 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.1132 YYY= -48.4813 ZZZ= 0.0000 XYY= 31.9134 XXY= -40.6487 XXZ= -0.0000 XZZ= 9.7182 YZZ= -12.0414 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.9814 YYYY= -719.4307 ZZZZ= -347.8350 XXXY= 40.8738 XXXZ= -0.0000 YYYX= 77.3263 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -110.0737 XXZZ= -87.7681 YYZZ= -172.2042 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 21.6256 N-N= 4.238891526528D+02 E-N=-1.651507979155D+03 KE= 3.489709223200D+02 Symmetry A' KE= 2.615911966269D+02 Symmetry A" KE= 8.737972569316D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.032081077 0.009798532 -0.005347722 2 6 -0.008117160 -0.004199116 0.005550158 3 6 0.016623617 0.009798532 -0.027954409 4 6 0.003669169 -0.020392650 0.040556996 5 6 -0.009107933 0.043060891 0.006227605 6 6 -0.036461751 -0.020392650 -0.018134869 7 1 0.007535761 0.003153353 0.010909416 8 1 0.014008194 -0.002399714 0.001348080 9 8 0.045506946 -0.004345001 -0.031115651 10 1 -0.003369813 -0.001072674 0.040706563 11 1 -0.039155158 -0.001072674 -0.011629857 12 1 0.005685427 -0.008699838 -0.003887445 13 1 0.003826541 -0.002399714 -0.013542688 14 1 -0.007431665 0.003153353 -0.010980592 15 1 -0.003908139 -0.001316871 0.003241251 16 1 -0.002538326 -0.000119430 0.011173037 17 1 -0.000084203 -0.000423641 0.000057574 18 6 -0.013008178 0.001061877 0.008894421 19 1 -0.006014736 -0.001118650 -0.019365960 20 1 0.015863795 -0.001118650 0.012631606 21 1 0.000167546 0.000481036 -0.000114561 22 1 -0.004438397 -0.001316871 0.002465744 23 1 -0.011332615 -0.000119430 -0.001688697 ------------------------------------------------------------------- Cartesian Forces: Max 0.045506946 RMS 0.015805887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040833822 RMS 0.006719720 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00376 0.00384 0.00521 0.00649 0.00894 Eigenvalues --- 0.02033 0.02111 0.03621 0.03662 0.03725 Eigenvalues --- 0.03799 0.04591 0.04671 0.04822 0.04825 Eigenvalues --- 0.04887 0.05472 0.05618 0.05621 0.05736 Eigenvalues --- 0.05799 0.06182 0.07226 0.08015 0.08054 Eigenvalues --- 0.08310 0.08672 0.08688 0.09324 0.12200 Eigenvalues --- 0.13622 0.15220 0.15705 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18189 0.19683 Eigenvalues --- 0.24758 0.25577 0.28507 0.29040 0.29474 Eigenvalues --- 0.30977 0.30977 0.31952 0.32170 0.32170 Eigenvalues --- 0.32217 0.32498 0.33031 0.33031 0.33776 Eigenvalues --- 0.33835 0.33835 0.34074 0.34278 0.36749 Eigenvalues --- 0.36749 0.42368 0.42368 RFO step: Lambda=-2.29124669D-02 EMin= 3.76411016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02557244 RMS(Int)= 0.00100278 Iteration 2 RMS(Cart)= 0.00080078 RMS(Int)= 0.00067381 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00067381 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88070 0.00457 0.00000 0.01154 0.01157 2.89227 R2 2.97762 -0.01045 0.00000 -0.03746 -0.03746 2.94016 R3 2.07609 -0.00159 0.00000 -0.00440 -0.00440 2.07169 R4 2.02927 0.01105 0.00000 0.02829 0.02829 2.05756 R5 2.88070 0.00457 0.00000 0.01154 0.01157 2.89227 R6 2.07710 -0.00030 0.00000 -0.00084 -0.00084 2.07626 R7 2.89024 0.00284 0.00000 0.00894 0.00894 2.89918 R8 2.97762 -0.01045 0.00000 -0.03746 -0.03746 2.94016 R9 2.07609 -0.00159 0.00000 -0.00440 -0.00440 2.07169 R10 2.02927 0.01105 0.00000 0.02829 0.02829 2.05756 R11 2.82668 0.00601 0.00000 0.01953 0.01950 2.84618 R12 2.08997 -0.00880 0.00000 -0.02491 -0.02491 2.06506 R13 2.10534 -0.01137 0.00000 -0.03301 -0.03301 2.07233 R14 2.82668 0.00601 0.00000 0.01953 0.01950 2.84618 R15 2.83242 0.00730 0.00000 0.02098 0.02098 2.85340 R16 2.07205 -0.00377 0.00000 -0.01036 -0.01036 2.06169 R17 2.10534 -0.01137 0.00000 -0.03301 -0.03301 2.07233 R18 2.08997 -0.00880 0.00000 -0.02491 -0.02491 2.06506 R19 1.95158 -0.04083 0.00000 -0.09144 -0.09144 1.86014 R20 1.95158 -0.04083 0.00000 -0.09144 -0.09144 1.86014 R21 2.12757 -0.01942 0.00000 -0.05838 -0.05838 2.06920 R22 2.12757 -0.01942 0.00000 -0.05838 -0.05838 2.06920 R23 2.06863 -0.00032 0.00000 -0.00087 -0.00087 2.06776 A1 1.93690 0.00341 0.00000 0.01744 0.01702 1.95392 A2 1.92405 -0.00281 0.00000 -0.01511 -0.01555 1.90850 A3 1.97404 -0.00268 0.00000 -0.02738 -0.02762 1.94642 A4 1.86062 0.00264 0.00000 0.03524 0.03525 1.89587 A5 1.88161 -0.00039 0.00000 0.00161 0.00204 1.88365 A6 1.88211 0.00011 0.00000 -0.00844 -0.00907 1.87304 A7 1.94211 -0.00346 0.00000 -0.02260 -0.02240 1.91971 A8 1.87925 0.00074 0.00000 0.00409 0.00393 1.88319 A9 1.93790 0.00167 0.00000 0.00984 0.00989 1.94779 A10 1.87925 0.00074 0.00000 0.00409 0.00393 1.88319 A11 1.93790 0.00167 0.00000 0.00984 0.00989 1.94779 A12 1.88452 -0.00136 0.00000 -0.00513 -0.00510 1.87941 A13 1.93690 0.00341 0.00000 0.01744 0.01702 1.95392 A14 1.92405 -0.00281 0.00000 -0.01511 -0.01555 1.90850 A15 1.97404 -0.00268 0.00000 -0.02738 -0.02762 1.94642 A16 1.86062 0.00264 0.00000 0.03524 0.03525 1.89587 A17 1.88161 -0.00039 0.00000 0.00161 0.00204 1.88365 A18 1.88211 0.00011 0.00000 -0.00844 -0.00907 1.87304 A19 1.98174 -0.00190 0.00000 -0.00027 -0.00019 1.98155 A20 1.85409 0.00683 0.00000 0.04914 0.04845 1.90255 A21 1.86207 0.00512 0.00000 0.04764 0.04753 1.90960 A22 1.94614 -0.00766 0.00000 -0.07602 -0.07592 1.87023 A23 1.98647 -0.00294 0.00000 -0.03074 -0.03131 1.95516 A24 1.82117 0.00185 0.00000 0.02065 0.01696 1.83813 A25 1.94948 0.00359 0.00000 0.02859 0.02664 1.97612 A26 1.91416 -0.00355 0.00000 -0.03855 -0.03827 1.87589 A27 1.89712 0.00262 0.00000 0.04182 0.03965 1.93677 A28 1.91416 -0.00355 0.00000 -0.03855 -0.03827 1.87589 A29 1.89712 0.00262 0.00000 0.04182 0.03965 1.93677 A30 1.89073 -0.00177 0.00000 -0.03560 -0.03448 1.85625 A31 1.98174 -0.00190 0.00000 -0.00027 -0.00019 1.98155 A32 1.86207 0.00512 0.00000 0.04764 0.04753 1.90960 A33 1.85409 0.00683 0.00000 0.04914 0.04845 1.90255 A34 1.98647 -0.00294 0.00000 -0.03074 -0.03131 1.95516 A35 1.94614 -0.00766 0.00000 -0.07602 -0.07592 1.87023 A36 1.82117 0.00185 0.00000 0.02065 0.01696 1.83813 A37 1.95109 -0.00046 0.00000 0.00038 0.00037 1.95146 A38 1.95109 -0.00046 0.00000 0.00038 0.00037 1.95146 A39 1.84679 0.00125 0.00000 0.01236 0.01234 1.85913 A40 1.91706 0.00440 0.00000 0.02091 0.02087 1.93793 A41 1.91706 0.00440 0.00000 0.02091 0.02087 1.93793 A42 1.93488 -0.00134 0.00000 -0.00116 -0.00127 1.93361 A43 1.95334 -0.00680 0.00000 -0.04896 -0.04894 1.90440 A44 1.87039 -0.00049 0.00000 0.00353 0.00343 1.87383 A45 1.87039 -0.00049 0.00000 0.00353 0.00343 1.87383 D1 -0.94545 -0.00083 0.00000 -0.01810 -0.01788 -0.96332 D2 1.11011 -0.00144 0.00000 -0.02342 -0.02333 1.08678 D3 -3.11352 -0.00170 0.00000 -0.02159 -0.02147 -3.13499 D4 1.11189 0.00278 0.00000 0.02682 0.02669 1.13858 D5 -3.11574 0.00217 0.00000 0.02149 0.02124 -3.09450 D6 -1.05619 0.00191 0.00000 0.02332 0.02310 -1.03309 D7 -3.06270 -0.00093 0.00000 -0.01357 -0.01317 -3.07587 D8 -1.00714 -0.00153 0.00000 -0.01889 -0.01862 -1.02577 D9 1.05241 -0.00179 0.00000 -0.01706 -0.01677 1.03564 D10 0.93295 -0.00144 0.00000 -0.01967 -0.01937 0.91357 D11 3.13540 -0.00266 0.00000 -0.02337 -0.02354 3.11186 D12 -1.21228 0.00456 0.00000 0.04144 0.04258 -1.16969 D13 -1.16256 -0.00158 0.00000 -0.03294 -0.03311 -1.19567 D14 1.03989 -0.00281 0.00000 -0.03664 -0.03727 1.00262 D15 2.97540 0.00442 0.00000 0.02818 0.02885 3.00425 D16 3.10364 -0.00284 0.00000 -0.04153 -0.04159 3.06205 D17 -0.97709 -0.00407 0.00000 -0.04523 -0.04576 -1.02285 D18 0.95842 0.00316 0.00000 0.01959 0.02037 0.97878 D19 0.94545 0.00083 0.00000 0.01810 0.01788 0.96332 D20 -1.11189 -0.00278 0.00000 -0.02682 -0.02669 -1.13858 D21 3.06270 0.00093 0.00000 0.01357 0.01317 3.07587 D22 -1.11011 0.00144 0.00000 0.02342 0.02333 -1.08678 D23 3.11574 -0.00217 0.00000 -0.02149 -0.02124 3.09450 D24 1.00714 0.00153 0.00000 0.01889 0.01862 1.02577 D25 3.11352 0.00170 0.00000 0.02159 0.02147 3.13499 D26 1.05619 -0.00191 0.00000 -0.02332 -0.02310 1.03309 D27 -1.05241 0.00179 0.00000 0.01706 0.01677 -1.03564 D28 -3.13417 0.00030 0.00000 0.00928 0.00947 -3.12471 D29 -0.97855 -0.00235 0.00000 -0.02421 -0.02409 -1.00264 D30 1.08523 -0.00102 0.00000 -0.00747 -0.00731 1.07792 D31 0.97855 0.00235 0.00000 0.02421 0.02409 1.00264 D32 3.13417 -0.00030 0.00000 -0.00928 -0.00947 3.12471 D33 -1.08523 0.00102 0.00000 0.00747 0.00731 -1.07792 D34 -1.07781 0.00132 0.00000 0.01674 0.01678 -1.06103 D35 1.07781 -0.00132 0.00000 -0.01674 -0.01678 1.06103 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.93295 0.00144 0.00000 0.01967 0.01937 -0.91357 D38 1.21228 -0.00456 0.00000 -0.04144 -0.04258 1.16969 D39 -3.13540 0.00266 0.00000 0.02337 0.02354 -3.11186 D40 1.16256 0.00158 0.00000 0.03294 0.03311 1.19567 D41 -2.97540 -0.00442 0.00000 -0.02818 -0.02885 -3.00425 D42 -1.03989 0.00281 0.00000 0.03664 0.03727 -1.00262 D43 -3.10364 0.00284 0.00000 0.04153 0.04159 -3.06205 D44 -0.95842 -0.00316 0.00000 -0.01959 -0.02037 -0.97878 D45 0.97709 0.00407 0.00000 0.04523 0.04576 1.02285 D46 0.90576 -0.00444 0.00000 -0.06297 -0.06349 0.84227 D47 -1.22016 0.00011 0.00000 -0.00664 -0.00654 -1.22670 D48 2.99885 0.00275 0.00000 0.03401 0.03474 3.03359 D49 -1.18797 -0.00639 0.00000 -0.07113 -0.07138 -1.25936 D50 2.96930 -0.00184 0.00000 -0.01480 -0.01444 2.95486 D51 0.90512 0.00081 0.00000 0.02586 0.02684 0.93196 D52 3.04076 -0.00137 0.00000 -0.02324 -0.02459 3.01617 D53 0.91485 0.00318 0.00000 0.03309 0.03236 0.94721 D54 -1.14933 0.00582 0.00000 0.07375 0.07364 -1.07569 D55 -0.90576 0.00444 0.00000 0.06297 0.06349 -0.84227 D56 -3.04076 0.00137 0.00000 0.02324 0.02459 -3.01617 D57 1.18797 0.00639 0.00000 0.07113 0.07138 1.25936 D58 1.22016 -0.00011 0.00000 0.00664 0.00654 1.22670 D59 -0.91485 -0.00318 0.00000 -0.03309 -0.03236 -0.94721 D60 -2.96930 0.00184 0.00000 0.01480 0.01444 -2.95486 D61 -2.99885 -0.00275 0.00000 -0.03401 -0.03474 -3.03359 D62 1.14933 -0.00582 0.00000 -0.07375 -0.07364 1.07569 D63 -0.90512 -0.00081 0.00000 -0.02586 -0.02684 -0.93196 D64 -3.10150 -0.00058 0.00000 -0.01562 -0.01533 -3.11682 D65 -1.03477 0.00038 0.00000 0.00057 0.00087 -1.03390 D66 1.03477 -0.00038 0.00000 -0.00057 -0.00087 1.03390 D67 3.10150 0.00058 0.00000 0.01562 0.01533 3.11682 D68 -1.03336 -0.00048 0.00000 -0.00809 -0.00810 -1.04146 D69 1.03336 0.00048 0.00000 0.00809 0.00810 1.04146 Item Value Threshold Converged? Maximum Force 0.040834 0.000450 NO RMS Force 0.006720 0.000300 NO Maximum Displacement 0.115309 0.001800 NO RMS Displacement 0.025594 0.001200 NO Predicted change in Energy=-1.314698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019208 -0.003395 -0.007440 2 6 0 0.002068 -0.004202 1.522986 3 6 0 1.434416 -0.003395 2.062315 4 6 0 2.268072 1.182429 1.497018 5 6 0 2.238079 1.276130 -0.005901 6 6 0 0.848465 1.182429 -0.579171 7 1 0 0.858387 1.125702 -1.674288 8 1 0 0.338569 2.119728 -0.343270 9 8 0 3.032143 0.112243 -0.548847 10 1 0 3.072871 0.124332 -1.532274 11 1 0 3.963329 0.124332 -0.229971 12 1 0 2.742618 2.179848 -0.350882 13 1 0 1.863236 2.119728 1.886571 14 1 0 3.292158 1.125702 1.885127 15 1 0 1.927740 -0.942123 1.784335 16 1 0 1.452025 0.062572 3.148986 17 1 0 -0.484556 0.922973 1.855717 18 6 0 -0.809766 -1.181698 2.078082 19 1 0 -0.830200 -1.163664 3.172715 20 1 0 -1.837215 -1.163664 1.699945 21 1 0 -0.367137 -2.135521 1.775432 22 1 0 0.457243 -0.942123 -0.366282 23 1 0 -0.987018 0.062572 -0.418138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530522 0.000000 3 C 2.507329 1.530522 0.000000 4 C 2.954144 2.558035 1.555867 0.000000 5 C 2.561363 2.996080 2.561363 1.506136 0.000000 6 C 1.555867 2.558035 2.954144 2.515123 1.506136 7 H 2.181161 3.497503 3.945741 3.470967 2.170184 8 H 2.173114 2.847319 3.390482 2.826335 2.105615 9 O 3.063376 3.672520 3.063376 2.432009 1.509954 10 H 3.415595 4.333701 3.952458 3.308154 2.086464 11 H 3.952458 4.333701 3.415595 2.641203 2.086464 12 H 3.507344 3.973924 3.507344 2.152852 1.090998 13 H 3.390482 2.847319 2.173114 1.092782 2.105615 14 H 3.945741 3.497503 2.181161 1.096631 2.170184 15 H 2.781036 2.157825 1.096290 2.170737 2.867386 16 H 3.467036 2.179612 1.088813 2.156156 3.470434 17 H 2.140862 1.098711 2.140862 2.788000 3.317090 18 C 2.534758 1.534178 2.534758 3.924261 4.435456 19 H 3.490144 2.181428 2.776273 4.232186 5.046834 20 H 2.776273 2.181428 3.490144 4.732728 5.046834 21 H 2.806039 2.177742 2.806039 4.246250 4.647544 22 H 1.096290 2.157825 2.781036 3.356294 2.867386 23 H 1.088813 2.179612 3.467036 3.939227 3.470434 6 7 8 9 10 6 C 0.000000 7 H 1.096631 0.000000 8 H 1.092782 1.740664 0.000000 9 O 2.432009 2.649327 3.365650 0.000000 10 H 2.641203 2.434512 3.587721 0.984345 0.000000 11 H 3.308154 3.567837 4.139242 0.984345 1.577628 12 H 2.152852 2.532381 2.404812 2.097142 2.393721 13 H 2.826335 3.831127 2.701259 3.365650 4.139242 14 H 3.470967 4.311923 3.831127 2.649327 3.567837 15 H 3.356294 4.169111 4.053035 2.788392 3.667226 16 H 3.939227 4.974598 4.203275 4.021593 4.954306 17 H 2.788000 3.782266 2.635394 4.336633 4.977107 18 C 3.924261 4.710320 4.252180 4.830663 5.460335 19 H 4.732728 5.620139 4.950640 5.513226 6.247385 20 H 4.232186 4.888038 4.437277 5.513226 6.017900 21 H 4.246250 4.902862 4.805628 4.691463 5.280295 22 H 2.170737 2.479455 3.064236 2.788392 3.055876 23 H 2.156156 2.472585 2.448403 4.021593 4.210440 11 12 13 14 15 11 H 0.000000 12 H 2.393721 0.000000 13 H 3.587721 2.404812 0.000000 14 H 2.434512 2.532381 1.740664 0.000000 15 H 3.055876 3.869093 3.064236 2.479455 0.000000 16 H 4.210440 4.289238 2.448403 2.472585 1.760111 17 H 4.977107 4.106515 2.635394 3.782266 3.050056 18 C 5.460335 5.460704 4.252180 4.710320 2.763625 19 H 6.017900 6.029911 4.437277 4.888038 3.095628 20 H 6.247385 6.029911 4.950640 5.620139 3.772411 21 H 5.280295 5.728368 4.805628 4.902862 2.586646 22 H 3.667226 3.869093 4.053035 4.169111 2.605286 23 H 4.954306 4.289238 4.203275 4.974598 3.788946 16 17 18 19 20 16 H 0.000000 17 H 2.482574 0.000000 18 C 2.794770 2.141226 0.000000 19 H 2.590901 2.491586 1.094972 0.000000 20 H 3.797693 2.491586 1.094972 1.784133 0.000000 21 H 3.166641 3.061799 1.094210 1.763897 1.763897 22 H 3.788946 3.050056 2.763625 3.772411 3.095628 23 H 4.321261 2.482574 2.794770 3.797693 2.590901 21 22 23 21 H 0.000000 22 H 2.586646 0.000000 23 H 3.166641 1.760111 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211036 0.571432 1.253665 2 6 0 -0.879667 1.140426 -0.000000 3 6 0 -0.211036 0.571432 -1.253665 4 6 0 -0.211036 -0.984430 -1.257561 5 6 0 0.355971 -1.588986 0.000000 6 6 0 -0.211036 -0.984430 1.257561 7 1 0 0.303037 -1.346654 2.155962 8 1 0 -1.240112 -1.340119 1.350629 9 8 0 1.842608 -1.324655 0.000000 10 1 0 2.283464 -1.714979 0.788814 11 1 0 2.283464 -1.714979 -0.788814 12 1 0 0.236759 -2.673451 0.000000 13 1 0 -1.240112 -1.340119 -1.350629 14 1 0 0.303037 -1.346654 -2.155962 15 1 0 0.826641 0.921690 -1.302643 16 1 0 -0.710135 0.908814 -2.160631 17 1 0 -1.929202 0.815399 -0.000000 18 6 0 -0.866941 2.674552 -0.000000 19 1 0 -1.362370 3.071706 -0.892066 20 1 0 -1.362370 3.071706 0.892066 21 1 0 0.159225 3.054392 -0.000000 22 1 0 0.826641 0.921690 1.302643 23 1 0 -0.710135 0.908814 2.160631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2804400 1.4701647 1.2681477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.9072238206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.04D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.002123 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1490 550. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1511 120. Error on total polarization charges = 0.01097 SCF Done: E(RB3LYP) = -350.928064589 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.010678665 0.006623350 -0.003847567 2 6 -0.004649292 -0.001514175 0.003178981 3 6 0.007460019 0.006623350 -0.008554868 4 6 -0.001698085 -0.011782525 0.014189507 5 6 -0.008828471 0.021418096 0.006036521 6 6 -0.013838641 -0.011782525 -0.003566176 7 1 0.003239711 0.001226037 0.001692357 8 1 0.002622502 0.001420173 0.001335464 9 8 0.015462305 -0.006910820 -0.010572445 10 1 -0.001765026 -0.001370820 0.005335935 11 1 -0.005612721 -0.001370820 -0.000291356 12 1 0.002384368 -0.003742374 -0.001630326 13 1 -0.000292901 0.001420173 -0.002928342 14 1 -0.000401524 0.001226037 -0.003632985 15 1 -0.000976327 -0.000460447 0.001739227 16 1 -0.001173673 -0.000826471 0.001898932 17 1 0.000376504 0.000018126 -0.000257437 18 6 0.001360742 0.000078463 -0.000930415 19 1 -0.001516199 0.000521835 -0.001565080 20 1 0.000908282 0.000521835 0.001980747 21 1 0.000430092 -0.000049584 -0.000294078 22 1 -0.001974952 -0.000460447 0.000278728 23 1 -0.002195379 -0.000826471 0.000404677 ------------------------------------------------------------------- Cartesian Forces: Max 0.021418096 RMS 0.005660175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013655922 RMS 0.001935338 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-02 DEPred=-1.31D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1280D+00 Trust test= 1.10D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00384 0.00512 0.00653 0.00873 Eigenvalues --- 0.02032 0.02091 0.03554 0.03614 0.03714 Eigenvalues --- 0.03773 0.04327 0.04599 0.04854 0.04855 Eigenvalues --- 0.04920 0.05466 0.05487 0.05597 0.05874 Eigenvalues --- 0.05992 0.06279 0.07311 0.07923 0.08186 Eigenvalues --- 0.08324 0.08578 0.08609 0.09319 0.12274 Eigenvalues --- 0.13682 0.15226 0.15626 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.18141 0.19722 Eigenvalues --- 0.23768 0.24783 0.28484 0.29015 0.29396 Eigenvalues --- 0.29751 0.30977 0.31657 0.32035 0.32170 Eigenvalues --- 0.32285 0.32695 0.33031 0.33776 0.33802 Eigenvalues --- 0.33835 0.33924 0.34093 0.34284 0.36749 Eigenvalues --- 0.36883 0.42368 0.43374 RFO step: Lambda=-1.95854450D-03 EMin= 3.76411016D-03 Quartic linear search produced a step of 0.28938. Iteration 1 RMS(Cart)= 0.01249174 RMS(Int)= 0.00046715 Iteration 2 RMS(Cart)= 0.00027020 RMS(Int)= 0.00038412 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00038412 ClnCor: largest displacement from symmetrization is 3.82D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89227 0.00174 0.00335 0.00379 0.00717 2.89944 R2 2.94016 -0.00731 -0.01084 -0.02697 -0.03781 2.90235 R3 2.07169 -0.00048 -0.00127 -0.00075 -0.00203 2.06966 R4 2.05756 0.00183 0.00819 -0.00052 0.00767 2.06523 R5 2.89227 0.00174 0.00335 0.00379 0.00717 2.89944 R6 2.07626 -0.00023 -0.00024 -0.00068 -0.00092 2.07534 R7 2.89918 -0.00173 0.00259 -0.00974 -0.00715 2.89203 R8 2.94016 -0.00731 -0.01084 -0.02697 -0.03781 2.90235 R9 2.07169 -0.00048 -0.00127 -0.00075 -0.00203 2.06966 R10 2.05756 0.00183 0.00819 -0.00052 0.00767 2.06523 R11 2.84618 0.00335 0.00564 0.00895 0.01456 2.86074 R12 2.06506 0.00029 -0.00721 0.00724 0.00003 2.06509 R13 2.07233 -0.00173 -0.00955 0.00128 -0.00827 2.06406 R14 2.84618 0.00335 0.00564 0.00895 0.01456 2.86074 R15 2.85340 0.01366 0.00607 0.04860 0.05467 2.90807 R16 2.06169 -0.00148 -0.00300 -0.00302 -0.00602 2.05567 R17 2.07233 -0.00173 -0.00955 0.00128 -0.00827 2.06406 R18 2.06506 0.00029 -0.00721 0.00724 0.00003 2.06509 R19 1.86014 -0.00542 -0.02646 0.00551 -0.02095 1.83919 R20 1.86014 -0.00542 -0.02646 0.00551 -0.02095 1.83919 R21 2.06920 -0.00153 -0.01689 0.00816 -0.00874 2.06046 R22 2.06920 -0.00153 -0.01689 0.00816 -0.00874 2.06046 R23 2.06776 0.00031 -0.00025 0.00137 0.00111 2.06887 A1 1.95392 0.00055 0.00493 0.00053 0.00527 1.95919 A2 1.90850 -0.00061 -0.00450 0.00198 -0.00277 1.90573 A3 1.94642 -0.00096 -0.00799 -0.00853 -0.01665 1.92977 A4 1.89587 0.00097 0.01020 0.00752 0.01769 1.91356 A5 1.88365 0.00048 0.00059 0.00679 0.00756 1.89121 A6 1.87304 -0.00040 -0.00262 -0.00826 -0.01124 1.86180 A7 1.91971 -0.00020 -0.00648 0.00347 -0.00289 1.91683 A8 1.88319 0.00009 0.00114 -0.00075 0.00031 1.88350 A9 1.94779 -0.00005 0.00286 -0.00401 -0.00116 1.94663 A10 1.88319 0.00009 0.00114 -0.00075 0.00031 1.88350 A11 1.94779 -0.00005 0.00286 -0.00401 -0.00116 1.94663 A12 1.87941 0.00016 -0.00148 0.00631 0.00486 1.88427 A13 1.95392 0.00055 0.00493 0.00053 0.00527 1.95919 A14 1.90850 -0.00061 -0.00450 0.00198 -0.00277 1.90573 A15 1.94642 -0.00096 -0.00799 -0.00853 -0.01665 1.92977 A16 1.89587 0.00097 0.01020 0.00752 0.01769 1.91356 A17 1.88365 0.00048 0.00059 0.00679 0.00756 1.89121 A18 1.87304 -0.00040 -0.00262 -0.00826 -0.01124 1.86180 A19 1.98155 -0.00028 -0.00006 -0.00146 -0.00143 1.98012 A20 1.90255 0.00161 0.01402 0.00421 0.01775 1.92030 A21 1.90960 0.00219 0.01375 0.01663 0.03026 1.93986 A22 1.87023 -0.00223 -0.02197 -0.01017 -0.03208 1.83815 A23 1.95516 -0.00174 -0.00906 -0.01515 -0.02443 1.93073 A24 1.83813 0.00050 0.00491 0.00634 0.00915 1.84728 A25 1.97612 0.00033 0.00771 0.00407 0.01086 1.98697 A26 1.87589 -0.00054 -0.01108 -0.00149 -0.01240 1.86349 A27 1.93677 0.00090 0.01147 0.00768 0.01800 1.95477 A28 1.87589 -0.00054 -0.01108 -0.00149 -0.01240 1.86349 A29 1.93677 0.00090 0.01147 0.00768 0.01800 1.95477 A30 1.85625 -0.00127 -0.00998 -0.01874 -0.02820 1.82805 A31 1.98155 -0.00028 -0.00006 -0.00146 -0.00143 1.98012 A32 1.90960 0.00219 0.01375 0.01663 0.03026 1.93986 A33 1.90255 0.00161 0.01402 0.00421 0.01775 1.92030 A34 1.95516 -0.00174 -0.00906 -0.01515 -0.02443 1.93073 A35 1.87023 -0.00223 -0.02197 -0.01017 -0.03208 1.83815 A36 1.83813 0.00050 0.00491 0.00634 0.00915 1.84728 A37 1.95146 0.00079 0.00011 0.01879 0.01834 1.96980 A38 1.95146 0.00079 0.00011 0.01879 0.01834 1.96980 A39 1.85913 0.00068 0.00357 0.02545 0.02807 1.88720 A40 1.93793 0.00040 0.00604 -0.00463 0.00138 1.93931 A41 1.93793 0.00040 0.00604 -0.00463 0.00138 1.93931 A42 1.93361 -0.00042 -0.00037 0.00098 0.00056 1.93417 A43 1.90440 -0.00130 -0.01416 -0.00424 -0.01841 1.88599 A44 1.87383 0.00046 0.00099 0.00659 0.00754 1.88137 A45 1.87383 0.00046 0.00099 0.00659 0.00754 1.88137 D1 -0.96332 -0.00046 -0.00517 -0.00005 -0.00513 -0.96846 D2 1.08678 -0.00042 -0.00675 0.00054 -0.00617 1.08061 D3 -3.13499 -0.00020 -0.00621 0.00546 -0.00072 -3.13571 D4 1.13858 0.00070 0.00772 0.01107 0.01873 1.15731 D5 -3.09450 0.00074 0.00615 0.01166 0.01769 -3.07681 D6 -1.03309 0.00096 0.00668 0.01658 0.02315 -1.00994 D7 -3.07587 -0.00077 -0.00381 -0.00312 -0.00674 -3.08261 D8 -1.02577 -0.00073 -0.00539 -0.00253 -0.00778 -1.03355 D9 1.03564 -0.00052 -0.00485 0.00238 -0.00232 1.03332 D10 0.91357 -0.00038 -0.00561 -0.00458 -0.01005 0.90353 D11 3.11186 -0.00115 -0.00681 -0.01255 -0.01949 3.09236 D12 -1.16969 0.00151 0.01232 0.00629 0.01922 -1.15047 D13 -1.19567 -0.00061 -0.00958 -0.01243 -0.02210 -1.21777 D14 1.00262 -0.00138 -0.01079 -0.02040 -0.03155 0.97107 D15 3.00425 0.00128 0.00835 -0.00156 0.00717 3.01142 D16 3.06205 -0.00090 -0.01204 -0.01028 -0.02235 3.03970 D17 -1.02285 -0.00168 -0.01324 -0.01824 -0.03180 -1.05465 D18 0.97878 0.00098 0.00589 0.00060 0.00692 0.98570 D19 0.96332 0.00046 0.00517 0.00005 0.00513 0.96846 D20 -1.13858 -0.00070 -0.00772 -0.01107 -0.01873 -1.15731 D21 3.07587 0.00077 0.00381 0.00312 0.00674 3.08261 D22 -1.08678 0.00042 0.00675 -0.00054 0.00617 -1.08061 D23 3.09450 -0.00074 -0.00615 -0.01166 -0.01769 3.07681 D24 1.02577 0.00073 0.00539 0.00253 0.00778 1.03355 D25 3.13499 0.00020 0.00621 -0.00546 0.00072 3.13571 D26 1.03309 -0.00096 -0.00668 -0.01658 -0.02315 1.00994 D27 -1.03564 0.00052 0.00485 -0.00238 0.00232 -1.03332 D28 -3.12471 0.00038 0.00274 0.00519 0.00802 -3.11669 D29 -1.00264 -0.00073 -0.00697 -0.00658 -0.01348 -1.01612 D30 1.07792 -0.00017 -0.00212 -0.00070 -0.00273 1.07519 D31 1.00264 0.00073 0.00697 0.00658 0.01348 1.01612 D32 3.12471 -0.00038 -0.00274 -0.00519 -0.00802 3.11669 D33 -1.07792 0.00017 0.00212 0.00070 0.00273 -1.07519 D34 -1.06103 0.00055 0.00485 0.00589 0.01075 -1.05029 D35 1.06103 -0.00055 -0.00485 -0.00589 -0.01075 1.05029 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 -0.91357 0.00038 0.00561 0.00458 0.01005 -0.90353 D38 1.16969 -0.00151 -0.01232 -0.00629 -0.01922 1.15047 D39 -3.11186 0.00115 0.00681 0.01255 0.01949 -3.09236 D40 1.19567 0.00061 0.00958 0.01243 0.02210 1.21777 D41 -3.00425 -0.00128 -0.00835 0.00156 -0.00717 -3.01142 D42 -1.00262 0.00138 0.01079 0.02040 0.03155 -0.97107 D43 -3.06205 0.00090 0.01204 0.01028 0.02235 -3.03970 D44 -0.97878 -0.00098 -0.00589 -0.00060 -0.00692 -0.98570 D45 1.02285 0.00168 0.01324 0.01824 0.03180 1.05465 D46 0.84227 -0.00127 -0.01837 -0.00470 -0.02329 0.81898 D47 -1.22670 -0.00045 -0.00189 -0.00429 -0.00613 -1.23283 D48 3.03359 0.00091 0.01005 0.01490 0.02532 3.05891 D49 -1.25936 -0.00158 -0.02066 -0.00209 -0.02283 -1.28218 D50 2.95486 -0.00076 -0.00418 -0.00168 -0.00566 2.94920 D51 0.93196 0.00060 0.00777 0.01751 0.02578 0.95775 D52 3.01617 0.00005 -0.00712 0.00432 -0.00349 3.01269 D53 0.94721 0.00088 0.00936 0.00473 0.01368 0.96088 D54 -1.07569 0.00223 0.02131 0.02392 0.04513 -1.03056 D55 -0.84227 0.00127 0.01837 0.00470 0.02329 -0.81898 D56 -3.01617 -0.00005 0.00712 -0.00432 0.00349 -3.01269 D57 1.25936 0.00158 0.02066 0.00209 0.02283 1.28218 D58 1.22670 0.00045 0.00189 0.00429 0.00613 1.23283 D59 -0.94721 -0.00088 -0.00936 -0.00473 -0.01368 -0.96088 D60 -2.95486 0.00076 0.00418 0.00168 0.00566 -2.94920 D61 -3.03359 -0.00091 -0.01005 -0.01490 -0.02532 -3.05891 D62 1.07569 -0.00223 -0.02131 -0.02392 -0.04513 1.03056 D63 -0.93196 -0.00060 -0.00777 -0.01751 -0.02578 -0.95775 D64 -3.11682 -0.00109 -0.00444 -0.02751 -0.03214 3.13422 D65 -1.03390 0.00086 0.00025 0.03067 0.03119 -1.00271 D66 1.03390 -0.00086 -0.00025 -0.03067 -0.03119 1.00271 D67 3.11682 0.00109 0.00444 0.02751 0.03214 -3.13422 D68 -1.04146 -0.00097 -0.00234 -0.02909 -0.03167 -1.07313 D69 1.04146 0.00097 0.00234 0.02909 0.03167 1.07313 Item Value Threshold Converged? Maximum Force 0.013656 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.054627 0.001800 NO RMS Displacement 0.012454 0.001200 NO Predicted change in Energy=-1.985837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023819 0.003589 -0.012818 2 6 0 0.004432 -0.000807 1.521369 3 6 0 1.441100 0.003589 2.059970 4 6 0 2.263594 1.179834 1.513330 5 6 0 2.223153 1.293514 0.004305 6 6 0 0.831641 1.179834 -0.580916 7 1 0 0.875219 1.137668 -1.671486 8 1 0 0.338399 2.124341 -0.338372 9 8 0 3.036716 0.111638 -0.551974 10 1 0 3.063245 0.095425 -1.524733 11 1 0 3.952808 0.095425 -0.223738 12 1 0 2.743785 2.179830 -0.351680 13 1 0 1.858611 2.124341 1.884952 14 1 0 3.295655 1.137668 1.868425 15 1 0 1.927983 -0.940861 1.794521 16 1 0 1.441815 0.060834 3.151342 17 1 0 -0.484553 0.923962 1.855716 18 6 0 -0.797391 -1.183437 2.069620 19 1 0 -0.827786 -1.165896 3.159405 20 1 0 -1.823936 -1.165896 1.702526 21 1 0 -0.348496 -2.133632 1.762686 22 1 0 0.447838 -0.940861 -0.370205 23 1 0 -0.992918 0.060834 -0.409479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534316 0.000000 3 C 2.511003 1.534316 0.000000 4 C 2.954534 2.549076 1.535859 0.000000 5 C 2.549758 2.983198 2.549758 1.513840 0.000000 6 C 1.535859 2.549076 2.954534 2.536997 1.513840 7 H 2.182246 3.499818 3.940827 3.474538 2.156268 8 H 2.168533 2.843665 3.386087 2.833243 2.088060 9 O 3.062664 3.675070 3.062664 2.450355 1.538884 10 H 3.395943 4.317909 3.935718 3.323433 2.116396 11 H 3.935718 4.317909 3.395943 2.654580 2.116396 12 H 3.499867 3.970838 3.499867 2.169986 1.087815 13 H 3.386087 2.843665 2.168533 1.092798 2.088060 14 H 3.940827 3.499818 2.182246 1.092255 2.156268 15 H 2.790036 2.158324 1.095218 2.165421 2.878269 16 H 3.467838 2.174093 1.092873 2.147223 3.468981 17 H 2.144049 1.098222 2.144049 2.781189 3.300903 18 C 2.533765 1.530396 2.533765 3.906934 4.418653 19 H 3.486535 2.175587 2.779262 4.215286 5.031061 20 H 2.779262 2.175587 3.486535 4.716582 5.031061 21 H 2.803346 2.175254 2.803346 4.226611 4.631480 22 H 1.095218 2.158324 2.790036 3.367791 2.878269 23 H 1.092873 2.174093 3.467838 3.943884 3.468981 6 7 8 9 10 6 C 0.000000 7 H 1.092255 0.000000 8 H 1.092798 1.743242 0.000000 9 O 2.450355 2.641612 3.373057 0.000000 10 H 2.654580 2.428017 3.598436 0.973256 0.000000 11 H 3.323433 3.557218 4.146516 0.973256 1.576043 12 H 2.169986 2.513867 2.406063 2.098415 2.413059 13 H 2.833243 3.819534 2.693365 3.373057 4.146516 14 H 3.474538 4.288295 3.819534 2.641612 3.557218 15 H 3.367791 4.176338 4.058507 2.800550 3.657890 16 H 3.943884 4.973960 4.201630 4.032472 4.949334 17 H 2.781189 3.786265 2.632904 4.342370 4.969988 18 C 3.906934 4.709674 4.246156 4.821861 5.427649 19 H 4.716582 5.616417 4.941669 5.508248 6.218698 20 H 4.215286 4.896509 4.434706 5.508248 5.990882 21 H 4.226611 4.898206 4.797562 4.675312 5.236009 22 H 2.165421 2.489231 3.067320 2.800550 3.040917 23 H 2.147223 2.498433 2.456731 4.032472 4.206833 11 12 13 14 15 11 H 0.000000 12 H 2.413059 0.000000 13 H 3.598436 2.406063 0.000000 14 H 2.428017 2.513867 1.743242 0.000000 15 H 3.040917 3.874329 3.067320 2.489231 0.000000 16 H 4.206833 4.296095 2.456731 2.498433 1.755196 17 H 4.969988 4.107550 2.632904 3.786265 3.049859 18 C 5.427649 5.451072 4.246156 4.709674 2.749943 19 H 5.990882 6.023099 4.434706 4.896509 3.083474 20 H 6.218698 6.023099 4.941669 5.616417 3.759787 21 H 5.236009 5.713029 4.797562 4.898206 2.570228 22 H 3.657890 3.874329 4.058507 4.176338 2.622378 23 H 4.949334 4.296095 4.201630 4.973960 3.793768 16 17 18 19 20 16 H 0.000000 17 H 2.476799 0.000000 18 C 2.780715 2.141203 0.000000 19 H 2.579927 2.486949 1.090349 0.000000 20 H 3.777442 2.486949 1.090349 1.764883 0.000000 21 H 3.154245 3.062033 1.094800 1.765518 1.765518 22 H 3.793768 3.049859 2.749943 3.759787 3.083474 23 H 4.313627 2.476799 2.780715 3.777442 2.579927 21 22 23 21 H 0.000000 22 H 2.570228 0.000000 23 H 3.154245 1.755196 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211970 0.561820 1.255502 2 6 0 -0.884608 1.132260 0.000000 3 6 0 -0.211970 0.561820 -1.255502 4 6 0 -0.211970 -0.973984 -1.268499 5 6 0 0.341697 -1.587234 -0.000000 6 6 0 -0.211970 -0.973984 1.268499 7 1 0 0.314131 -1.360606 2.144148 8 1 0 -1.235957 -1.347545 1.346683 9 8 0 1.856445 -1.315754 -0.000000 10 1 0 2.304152 -1.670448 0.788021 11 1 0 2.304152 -1.670448 -0.788021 12 1 0 0.254856 -2.671577 -0.000000 13 1 0 -1.235957 -1.347545 -1.346683 14 1 0 0.314131 -1.360606 -2.144148 15 1 0 0.817860 0.930400 -1.311189 16 1 0 -0.720110 0.913675 -2.156813 17 1 0 -1.932897 0.804874 0.000000 18 6 0 -0.868131 2.662567 0.000000 19 1 0 -1.369724 3.060766 -0.882441 20 1 0 -1.369724 3.060766 0.882441 21 1 0 0.159311 3.040653 0.000000 22 1 0 0.817860 0.930400 1.311189 23 1 0 -0.720110 0.913675 2.156813 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2535411 1.4764974 1.2729347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.9406915984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.92D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001933 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1114 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.00D-15 for 1314 256. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -350.930241736 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000811524 0.001549550 -0.000915300 2 6 -0.001164214 -0.000734970 0.000796038 3 6 0.001147378 0.001549550 -0.000424111 4 6 0.000187127 -0.003580225 0.000466237 5 6 -0.006281100 0.009637086 0.004294740 6 6 -0.000366566 -0.003580225 -0.000343544 7 1 0.000481654 0.000476459 -0.000804913 8 1 0.000083478 0.001004505 0.000308788 9 8 0.000869656 -0.005168507 -0.000594632 10 1 -0.000166080 -0.000008707 -0.003209428 11 1 0.002930448 -0.000008707 0.001319275 12 1 0.001203464 -0.001301373 -0.000822876 13 1 -0.000257455 0.001004505 -0.000189831 14 1 0.000924823 0.000476459 -0.000156774 15 1 -0.000061478 -0.000326006 0.000460318 16 1 -0.000453530 -0.000491881 -0.000194745 17 1 0.000271272 0.000115237 -0.000185484 18 6 0.002087556 -0.000245113 -0.001427379 19 1 -0.000147024 0.000099577 0.001570752 20 1 -0.001517053 0.000099577 -0.000432929 21 1 -0.000149539 0.000251097 0.000102248 22 1 -0.000451254 -0.000326006 -0.000109734 23 1 0.000016914 -0.000491881 0.000493284 ------------------------------------------------------------------- Cartesian Forces: Max 0.009637086 RMS 0.001930891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006793685 RMS 0.000788251 Search for a local minimum. Step number 3 out of a maximum of 138 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 DE= -2.18D-03 DEPred=-1.99D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4222D-01 Trust test= 1.10D+00 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00384 0.00511 0.00652 0.00865 Eigenvalues --- 0.02038 0.02047 0.03249 0.03561 0.03684 Eigenvalues --- 0.03757 0.03906 0.04579 0.04817 0.04830 Eigenvalues --- 0.04943 0.05465 0.05499 0.05551 0.05877 Eigenvalues --- 0.06188 0.06275 0.07350 0.07594 0.08254 Eigenvalues --- 0.08390 0.08599 0.08644 0.09347 0.12296 Eigenvalues --- 0.13712 0.15224 0.15627 0.15967 0.16000 Eigenvalues --- 0.16000 0.16026 0.16028 0.18138 0.19656 Eigenvalues --- 0.23369 0.24804 0.28304 0.28863 0.28997 Eigenvalues --- 0.29550 0.30977 0.31582 0.32044 0.32170 Eigenvalues --- 0.32303 0.32710 0.33031 0.33700 0.33776 Eigenvalues --- 0.33835 0.33886 0.34112 0.34290 0.36749 Eigenvalues --- 0.36953 0.42368 0.48997 RFO step: Lambda=-3.73119975D-04 EMin= 3.76411016D-03 Quartic linear search produced a step of 0.24444. Iteration 1 RMS(Cart)= 0.00522511 RMS(Int)= 0.00010769 Iteration 2 RMS(Cart)= 0.00007533 RMS(Int)= 0.00009347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009347 ClnCor: largest displacement from symmetrization is 3.47D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89944 0.00056 0.00175 0.00124 0.00298 2.90242 R2 2.90235 -0.00055 -0.00924 0.00232 -0.00692 2.89543 R3 2.06966 0.00014 -0.00050 0.00071 0.00022 2.06988 R4 2.06523 -0.00022 0.00188 -0.00119 0.00068 2.06591 R5 2.89944 0.00056 0.00175 0.00124 0.00298 2.90242 R6 2.07534 -0.00008 -0.00023 -0.00017 -0.00040 2.07494 R7 2.89203 -0.00036 -0.00175 -0.00017 -0.00192 2.89011 R8 2.90235 -0.00055 -0.00924 0.00232 -0.00692 2.89543 R9 2.06966 0.00014 -0.00050 0.00071 0.00022 2.06988 R10 2.06523 -0.00022 0.00188 -0.00119 0.00068 2.06591 R11 2.86074 -0.00004 0.00356 -0.00169 0.00188 2.86262 R12 2.06509 0.00090 0.00001 0.00266 0.00267 2.06776 R13 2.06406 0.00080 -0.00202 0.00347 0.00144 2.06551 R14 2.86074 -0.00004 0.00356 -0.00169 0.00188 2.86262 R15 2.90807 0.00679 0.01336 0.01734 0.03070 2.93877 R16 2.05567 -0.00021 -0.00147 -0.00009 -0.00156 2.05411 R17 2.06406 0.00080 -0.00202 0.00347 0.00144 2.06551 R18 2.06509 0.00090 0.00001 0.00266 0.00267 2.06776 R19 1.83919 0.00320 -0.00512 0.01002 0.00490 1.84408 R20 1.83919 0.00320 -0.00512 0.01002 0.00490 1.84408 R21 2.06046 0.00157 -0.00214 0.00603 0.00390 2.06436 R22 2.06046 0.00157 -0.00214 0.00603 0.00390 2.06436 R23 2.06887 -0.00030 0.00027 -0.00126 -0.00099 2.06788 A1 1.95919 -0.00002 0.00129 0.00079 0.00201 1.96120 A2 1.90573 -0.00015 -0.00068 0.00023 -0.00047 1.90526 A3 1.92977 -0.00024 -0.00407 -0.00376 -0.00786 1.92192 A4 1.91356 0.00025 0.00432 0.00202 0.00633 1.91989 A5 1.89121 0.00035 0.00185 0.00344 0.00533 1.89655 A6 1.86180 -0.00019 -0.00275 -0.00287 -0.00570 1.85610 A7 1.91683 -0.00004 -0.00071 0.00239 0.00170 1.91853 A8 1.88350 -0.00002 0.00008 -0.00270 -0.00265 1.88085 A9 1.94663 -0.00000 -0.00028 0.00076 0.00047 1.94710 A10 1.88350 -0.00002 0.00008 -0.00270 -0.00265 1.88085 A11 1.94663 -0.00000 -0.00028 0.00076 0.00047 1.94710 A12 1.88427 0.00010 0.00119 0.00121 0.00241 1.88668 A13 1.95919 -0.00002 0.00129 0.00079 0.00201 1.96120 A14 1.90573 -0.00015 -0.00068 0.00023 -0.00047 1.90526 A15 1.92977 -0.00024 -0.00407 -0.00376 -0.00786 1.92192 A16 1.91356 0.00025 0.00432 0.00202 0.00633 1.91989 A17 1.89121 0.00035 0.00185 0.00344 0.00533 1.89655 A18 1.86180 -0.00019 -0.00275 -0.00287 -0.00570 1.85610 A19 1.98012 0.00006 -0.00035 0.00187 0.00151 1.98164 A20 1.92030 0.00027 0.00434 -0.00048 0.00378 1.92408 A21 1.93986 0.00041 0.00740 0.00390 0.01129 1.95114 A22 1.83815 -0.00060 -0.00784 -0.00444 -0.01227 1.82588 A23 1.93073 -0.00016 -0.00597 0.00075 -0.00528 1.92544 A24 1.84728 -0.00003 0.00224 -0.00239 -0.00049 1.84679 A25 1.98697 0.00050 0.00265 0.00896 0.01134 1.99831 A26 1.86349 -0.00037 -0.00303 -0.00809 -0.01104 1.85246 A27 1.95477 0.00025 0.00440 0.00749 0.01142 1.96619 A28 1.86349 -0.00037 -0.00303 -0.00809 -0.01104 1.85246 A29 1.95477 0.00025 0.00440 0.00749 0.01142 1.96619 A30 1.82805 -0.00043 -0.00689 -0.01156 -0.01829 1.80976 A31 1.98012 0.00006 -0.00035 0.00187 0.00151 1.98164 A32 1.93986 0.00041 0.00740 0.00390 0.01129 1.95114 A33 1.92030 0.00027 0.00434 -0.00048 0.00378 1.92408 A34 1.93073 -0.00016 -0.00597 0.00075 -0.00528 1.92544 A35 1.83815 -0.00060 -0.00784 -0.00444 -0.01227 1.82588 A36 1.84728 -0.00003 0.00224 -0.00239 -0.00049 1.84679 A37 1.96980 -0.00018 0.00448 -0.00419 0.00015 1.96996 A38 1.96980 -0.00018 0.00448 -0.00419 0.00015 1.96996 A39 1.88720 0.00027 0.00686 -0.00171 0.00492 1.89212 A40 1.93931 -0.00003 0.00034 -0.00018 0.00015 1.93946 A41 1.93931 -0.00003 0.00034 -0.00018 0.00015 1.93946 A42 1.93417 0.00008 0.00014 0.00092 0.00106 1.93523 A43 1.88599 -0.00006 -0.00450 0.00050 -0.00401 1.88198 A44 1.88137 0.00002 0.00184 -0.00055 0.00129 1.88266 A45 1.88137 0.00002 0.00184 -0.00055 0.00129 1.88266 D1 -0.96846 -0.00001 -0.00125 0.00133 0.00010 -0.96835 D2 1.08061 -0.00008 -0.00151 -0.00214 -0.00364 1.07697 D3 -3.13571 0.00003 -0.00018 -0.00190 -0.00207 -3.13778 D4 1.15731 0.00018 0.00458 0.00458 0.00916 1.16647 D5 -3.07681 0.00011 0.00432 0.00111 0.00542 -3.07139 D6 -1.00994 0.00022 0.00566 0.00135 0.00699 -1.00295 D7 -3.08261 -0.00028 -0.00165 -0.00096 -0.00255 -3.08517 D8 -1.03355 -0.00035 -0.00190 -0.00443 -0.00630 -1.03984 D9 1.03332 -0.00024 -0.00057 -0.00419 -0.00472 1.02859 D10 0.90353 -0.00039 -0.00246 -0.01097 -0.01338 0.89015 D11 3.09236 -0.00022 -0.00477 -0.00534 -0.01011 3.08226 D12 -1.15047 0.00015 0.00470 -0.00622 -0.00141 -1.15188 D13 -1.21777 -0.00035 -0.00540 -0.01320 -0.01860 -1.23637 D14 0.97107 -0.00019 -0.00771 -0.00758 -0.01533 0.95574 D15 3.01142 0.00018 0.00175 -0.00846 -0.00664 3.00479 D16 3.03970 -0.00045 -0.00546 -0.01281 -0.01828 3.02142 D17 -1.05465 -0.00029 -0.00777 -0.00719 -0.01500 -1.06966 D18 0.98570 0.00008 0.00169 -0.00806 -0.00631 0.97939 D19 0.96846 0.00001 0.00125 -0.00133 -0.00010 0.96835 D20 -1.15731 -0.00018 -0.00458 -0.00458 -0.00916 -1.16647 D21 3.08261 0.00028 0.00165 0.00096 0.00255 3.08517 D22 -1.08061 0.00008 0.00151 0.00214 0.00364 -1.07697 D23 3.07681 -0.00011 -0.00432 -0.00111 -0.00542 3.07139 D24 1.03355 0.00035 0.00190 0.00443 0.00630 1.03984 D25 3.13571 -0.00003 0.00018 0.00190 0.00207 3.13778 D26 1.00994 -0.00022 -0.00566 -0.00135 -0.00699 1.00295 D27 -1.03332 0.00024 0.00057 0.00419 0.00472 -1.02859 D28 -3.11669 0.00003 0.00196 0.00191 0.00389 -3.11280 D29 -1.01612 -0.00009 -0.00330 0.00230 -0.00098 -1.01710 D30 1.07519 -0.00003 -0.00067 0.00210 0.00145 1.07664 D31 1.01612 0.00009 0.00330 -0.00230 0.00098 1.01710 D32 3.11669 -0.00003 -0.00196 -0.00191 -0.00389 3.11280 D33 -1.07519 0.00003 0.00067 -0.00210 -0.00145 -1.07664 D34 -1.05029 0.00006 0.00263 -0.00020 0.00243 -1.04785 D35 1.05029 -0.00006 -0.00263 0.00020 -0.00243 1.04785 D36 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D37 -0.90353 0.00039 0.00246 0.01097 0.01338 -0.89015 D38 1.15047 -0.00015 -0.00470 0.00622 0.00141 1.15188 D39 -3.09236 0.00022 0.00477 0.00534 0.01011 -3.08226 D40 1.21777 0.00035 0.00540 0.01320 0.01860 1.23637 D41 -3.01142 -0.00018 -0.00175 0.00846 0.00664 -3.00479 D42 -0.97107 0.00019 0.00771 0.00758 0.01533 -0.95574 D43 -3.03970 0.00045 0.00546 0.01281 0.01828 -3.02142 D44 -0.98570 -0.00008 -0.00169 0.00806 0.00631 -0.97939 D45 1.05465 0.00029 0.00777 0.00719 0.01500 1.06966 D46 0.81898 -0.00060 -0.00569 -0.01618 -0.02196 0.79701 D47 -1.23283 -0.00019 -0.00150 -0.00601 -0.00750 -1.24033 D48 3.05891 0.00041 0.00619 0.00863 0.01493 3.07384 D49 -1.28218 -0.00057 -0.00558 -0.01371 -0.01936 -1.30154 D50 2.94920 -0.00016 -0.00138 -0.00354 -0.00489 2.94430 D51 0.95775 0.00044 0.00630 0.01110 0.01754 0.97529 D52 3.01269 -0.00013 -0.00085 -0.00891 -0.00994 3.00275 D53 0.96088 0.00028 0.00334 0.00126 0.00452 0.96540 D54 -1.03056 0.00087 0.01103 0.01590 0.02695 -1.00361 D55 -0.81898 0.00060 0.00569 0.01618 0.02196 -0.79701 D56 -3.01269 0.00013 0.00085 0.00891 0.00994 -3.00275 D57 1.28218 0.00057 0.00558 0.01371 0.01936 1.30154 D58 1.23283 0.00019 0.00150 0.00601 0.00750 1.24033 D59 -0.96088 -0.00028 -0.00334 -0.00126 -0.00452 -0.96540 D60 -2.94920 0.00016 0.00138 0.00354 0.00489 -2.94430 D61 -3.05891 -0.00041 -0.00619 -0.00863 -0.01493 -3.07384 D62 1.03056 -0.00087 -0.01103 -0.01590 -0.02695 1.00361 D63 -0.95775 -0.00044 -0.00630 -0.01110 -0.01754 -0.97529 D64 3.13422 0.00006 -0.00786 0.00526 -0.00266 3.13156 D65 -1.00271 0.00013 0.00762 -0.00352 0.00415 -0.99856 D66 1.00271 -0.00013 -0.00762 0.00352 -0.00415 0.99856 D67 -3.13422 -0.00006 0.00786 -0.00526 0.00266 -3.13156 D68 -1.07313 -0.00004 -0.00774 0.00439 -0.00341 -1.07654 D69 1.07313 0.00004 0.00774 -0.00439 0.00341 1.07654 Item Value Threshold Converged? Maximum Force 0.006794 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.023042 0.001800 NO RMS Displacement 0.005220 0.001200 NO Predicted change in Energy=-2.747311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023732 0.003308 -0.015234 2 6 0 0.005639 -0.002339 1.520544 3 6 0 1.443320 0.003308 2.060927 4 6 0 2.265429 1.177104 1.518738 5 6 0 2.214485 1.305707 0.010232 6 6 0 0.827267 1.177104 -0.584588 7 1 0 0.884091 1.138748 -1.675455 8 1 0 0.335108 2.124505 -0.344770 9 8 0 3.038671 0.113413 -0.553310 10 1 0 3.062854 0.096485 -1.528710 11 1 0 3.956373 0.096485 -0.221930 12 1 0 2.746515 2.181007 -0.353547 13 1 0 1.863379 2.124505 1.890340 14 1 0 3.302572 1.138748 1.861597 15 1 0 1.928112 -0.944428 1.802999 16 1 0 1.434412 0.057209 3.152795 17 1 0 -0.480962 0.924025 1.853260 18 6 0 -0.796223 -1.183613 2.068822 19 1 0 -0.828827 -1.164439 3.160577 20 1 0 -1.825406 -1.164439 1.703070 21 1 0 -0.348834 -2.134246 1.762917 22 1 0 0.439985 -0.944428 -0.373402 23 1 0 -0.996958 0.057209 -0.403108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535895 0.000000 3 C 2.515090 1.535895 0.000000 4 C 2.959066 2.549066 1.532198 0.000000 5 C 2.548782 2.978427 2.548782 1.514834 0.000000 6 C 1.532198 2.549066 2.959066 2.547997 1.514834 7 H 2.187642 3.505448 3.944935 3.480292 2.153918 8 H 2.169107 2.848054 3.393375 2.845411 2.080507 9 O 3.064556 3.676079 3.064556 2.454124 1.555130 10 H 3.396403 4.319061 3.939171 3.330250 2.133141 11 H 3.939171 4.319061 3.396403 2.656493 2.133141 12 H 3.502910 3.973867 3.502910 2.178237 1.086987 13 H 3.393375 2.848054 2.169107 1.094212 2.080507 14 H 3.944935 3.505448 2.187642 1.093019 2.153918 15 H 2.798364 2.159449 1.095333 2.166907 2.891216 16 H 3.468333 2.170066 1.093234 2.148231 3.470297 17 H 2.143294 1.098012 2.143294 2.778240 3.287532 18 C 2.534640 1.529379 2.534640 3.905034 4.415753 19 H 3.489451 2.176354 2.781279 4.213416 5.028721 20 H 2.781279 2.176354 3.489451 4.717174 5.028721 21 H 2.805310 2.174724 2.805310 4.225995 4.634197 22 H 1.095333 2.159449 2.798364 3.378363 2.891216 23 H 1.093234 2.170066 3.468333 3.948522 3.470297 6 7 8 9 10 6 C 0.000000 7 H 1.093019 0.000000 8 H 1.094212 1.744655 0.000000 9 O 2.454124 2.636804 3.375978 0.000000 10 H 2.656493 2.419680 3.599330 0.975847 0.000000 11 H 3.330250 3.554991 4.152290 0.975847 1.583051 12 H 2.178237 2.510452 2.412085 2.097667 2.413775 13 H 2.845411 3.826959 2.707642 3.375978 4.152290 14 H 3.480292 4.284832 3.826959 2.636804 3.554991 15 H 3.378363 4.186794 4.070495 2.811505 3.670345 16 H 3.948522 4.978411 4.208936 4.038814 4.956799 17 H 2.778240 3.789632 2.634096 4.340102 4.968016 18 C 3.905034 4.715552 4.248410 4.823305 5.428938 19 H 4.717174 5.623697 4.945640 5.512114 6.222903 20 H 4.213416 4.905148 4.436059 5.512114 5.994116 21 H 4.225995 4.904589 4.800737 4.678895 5.239330 22 H 2.166907 2.496437 3.070858 2.811505 3.049210 23 H 2.148231 2.515341 2.459983 4.038814 4.213146 11 12 13 14 15 11 H 0.000000 12 H 2.413775 0.000000 13 H 3.599330 2.412085 0.000000 14 H 2.419680 2.510452 1.744655 0.000000 15 H 3.049210 3.884433 3.070858 2.496437 0.000000 16 H 4.213146 4.304250 2.459983 2.515341 1.751847 17 H 4.968016 4.106898 2.634096 3.789632 3.049145 18 C 5.428938 5.453397 4.248410 4.715552 2.747704 19 H 5.994116 6.026952 4.436059 4.905148 3.080931 20 H 6.222903 6.026952 4.945640 5.623697 3.761289 21 H 5.239330 5.716818 4.800737 4.904589 2.569388 22 H 3.670345 3.884433 4.070495 4.186794 2.636521 23 H 4.956799 4.304250 4.208936 4.978411 3.798187 16 17 18 19 20 16 H 0.000000 17 H 2.471603 0.000000 18 C 2.773153 2.141960 0.000000 19 H 2.571913 2.488326 1.092410 0.000000 20 H 3.771014 2.488326 1.092410 1.765644 0.000000 21 H 3.148683 3.062457 1.094275 1.767590 1.767590 22 H 3.798187 3.049145 2.747704 3.761289 3.080931 23 H 4.307669 2.471603 2.773153 3.771014 2.571913 21 22 23 21 H 0.000000 22 H 2.569388 0.000000 23 H 3.148683 1.751847 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210391 0.561296 1.257545 2 6 0 -0.882315 1.132323 -0.000000 3 6 0 -0.210391 0.561296 -1.257545 4 6 0 -0.210391 -0.970814 -1.273998 5 6 0 0.327057 -1.589523 0.000000 6 6 0 -0.210391 -0.970814 1.273998 7 1 0 0.321917 -1.367286 2.142416 8 1 0 -1.234228 -1.348551 1.353821 9 8 0 1.858254 -1.317745 0.000000 10 1 0 2.306216 -1.671432 0.791526 11 1 0 2.306216 -1.671432 -0.791526 12 1 0 0.258294 -2.674333 0.000000 13 1 0 -1.234228 -1.348551 -1.353821 14 1 0 0.321917 -1.367286 -2.142416 15 1 0 0.816835 0.936628 -1.318261 16 1 0 -0.722818 0.920800 -2.153835 17 1 0 -1.929289 0.801454 -0.000000 18 6 0 -0.867338 2.661629 -0.000000 19 1 0 -1.372384 3.060269 -0.882822 20 1 0 -1.372384 3.060269 0.882822 21 1 0 0.158842 3.041620 -0.000000 22 1 0 0.816835 0.936628 1.318261 23 1 0 -0.722818 0.920800 2.153835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2415390 1.4765880 1.2715972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.5523766976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.69D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000269 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1116 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 9.68D-16 for 1347 168. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -350.930570368 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001027443 -0.000334153 0.000073142 2 6 0.000150310 0.000164528 -0.000102775 3 6 -0.000440956 -0.000334153 0.000930885 4 6 0.000131351 0.000128345 -0.002049638 5 6 -0.003483601 0.003173354 0.002381933 6 6 0.001957617 0.000128345 0.000621294 7 1 -0.000192856 0.000082173 -0.000166035 8 1 -0.000563404 0.000218269 -0.000133232 9 8 0.001697784 -0.004250612 -0.001160870 10 1 0.000342187 0.000207217 -0.000317265 11 1 0.000419803 0.000207217 -0.000203750 12 1 0.000043456 -0.000053034 -0.000029713 13 1 -0.000080274 0.000218269 0.000573350 14 1 0.000084744 0.000082173 0.000239958 15 1 0.000181831 0.000049853 -0.000124580 16 1 0.000063256 0.000045328 -0.000327777 17 1 0.000003439 0.000067323 -0.000002351 18 6 0.000390812 0.000089186 -0.000267220 19 1 0.000134364 -0.000002509 0.000298169 20 1 -0.000229096 -0.000002509 -0.000233396 21 1 -0.000093781 0.000020213 0.000064124 22 1 0.000182066 0.000049853 -0.000124236 23 1 0.000328391 0.000045328 0.000059986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250612 RMS 0.000957659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845117 RMS 0.000449403 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.29D-04 DEPred=-2.75D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.0801D+00 3.2088D-01 Trust test= 1.20D+00 RLast= 1.07D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00376 0.00384 0.00507 0.00648 0.00861 Eigenvalues --- 0.01962 0.02037 0.03276 0.03536 0.03614 Eigenvalues --- 0.03727 0.03758 0.04575 0.04818 0.04862 Eigenvalues --- 0.05013 0.05447 0.05507 0.05535 0.05880 Eigenvalues --- 0.06331 0.06346 0.07399 0.07678 0.08286 Eigenvalues --- 0.08424 0.08625 0.08768 0.09417 0.12325 Eigenvalues --- 0.13763 0.15214 0.15666 0.15928 0.16000 Eigenvalues --- 0.16000 0.16013 0.16029 0.18177 0.19381 Eigenvalues --- 0.21056 0.24820 0.27503 0.28598 0.28996 Eigenvalues --- 0.29534 0.30977 0.31559 0.32170 0.32322 Eigenvalues --- 0.32496 0.32879 0.33031 0.33398 0.33782 Eigenvalues --- 0.33835 0.33845 0.34098 0.34290 0.36749 Eigenvalues --- 0.36987 0.42368 0.47456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.45200339D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31315 -0.31315 Iteration 1 RMS(Cart)= 0.00296637 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90242 -0.00012 0.00093 0.00004 0.00097 2.90339 R2 2.89543 0.00019 -0.00217 -0.00030 -0.00246 2.89297 R3 2.06988 0.00007 0.00007 0.00007 0.00014 2.07002 R4 2.06591 -0.00033 0.00021 -0.00044 -0.00023 2.06568 R5 2.90242 -0.00012 0.00093 0.00004 0.00097 2.90339 R6 2.07494 0.00005 -0.00012 0.00019 0.00007 2.07501 R7 2.89011 -0.00023 -0.00060 -0.00088 -0.00148 2.88863 R8 2.89543 0.00019 -0.00217 -0.00030 -0.00246 2.89297 R9 2.06988 0.00007 0.00007 0.00007 0.00014 2.07002 R10 2.06591 -0.00033 0.00021 -0.00044 -0.00023 2.06568 R11 2.86262 -0.00091 0.00059 -0.00320 -0.00260 2.86002 R12 2.06776 0.00041 0.00084 0.00085 0.00168 2.06945 R13 2.06551 0.00015 0.00045 -0.00043 0.00003 2.06553 R14 2.86262 -0.00091 0.00059 -0.00320 -0.00260 2.86002 R15 2.93877 0.00485 0.00961 0.01726 0.02687 2.96564 R16 2.05411 -0.00001 -0.00049 -0.00025 -0.00074 2.05337 R17 2.06551 0.00015 0.00045 -0.00043 0.00003 2.06553 R18 2.06776 0.00041 0.00084 0.00085 0.00168 2.06945 R19 1.84408 0.00032 0.00153 -0.00187 -0.00033 1.84375 R20 1.84408 0.00032 0.00153 -0.00187 -0.00033 1.84375 R21 2.06436 0.00029 0.00122 -0.00055 0.00067 2.06502 R22 2.06436 0.00029 0.00122 -0.00055 0.00067 2.06502 R23 2.06788 -0.00007 -0.00031 -0.00010 -0.00041 2.06747 A1 1.96120 -0.00020 0.00063 -0.00114 -0.00053 1.96067 A2 1.90526 0.00011 -0.00015 0.00081 0.00067 1.90593 A3 1.92192 0.00016 -0.00246 0.00124 -0.00123 1.92069 A4 1.91989 -0.00008 0.00198 -0.00166 0.00032 1.92021 A5 1.89655 0.00002 0.00167 -0.00021 0.00147 1.89802 A6 1.85610 0.00001 -0.00178 0.00108 -0.00072 1.85539 A7 1.91853 0.00001 0.00053 0.00093 0.00146 1.91999 A8 1.88085 0.00002 -0.00083 0.00017 -0.00066 1.88020 A9 1.94710 -0.00004 0.00015 -0.00079 -0.00064 1.94646 A10 1.88085 0.00002 -0.00083 0.00017 -0.00066 1.88020 A11 1.94710 -0.00004 0.00015 -0.00079 -0.00064 1.94646 A12 1.88668 0.00004 0.00076 0.00037 0.00112 1.88781 A13 1.96120 -0.00020 0.00063 -0.00114 -0.00053 1.96067 A14 1.90526 0.00011 -0.00015 0.00081 0.00067 1.90593 A15 1.92192 0.00016 -0.00246 0.00124 -0.00123 1.92069 A16 1.91989 -0.00008 0.00198 -0.00166 0.00032 1.92021 A17 1.89655 0.00002 0.00167 -0.00021 0.00147 1.89802 A18 1.85610 0.00001 -0.00178 0.00108 -0.00072 1.85539 A19 1.98164 0.00008 0.00047 -0.00051 -0.00003 1.98160 A20 1.92408 -0.00019 0.00118 -0.00105 0.00012 1.92420 A21 1.95114 -0.00011 0.00353 -0.00054 0.00300 1.95414 A22 1.82588 0.00024 -0.00384 0.00369 -0.00014 1.82574 A23 1.92544 0.00008 -0.00165 0.00036 -0.00131 1.92413 A24 1.84679 -0.00008 -0.00015 -0.00181 -0.00200 1.84480 A25 1.99831 0.00021 0.00355 0.00086 0.00434 2.00266 A26 1.85246 -0.00002 -0.00346 -0.00007 -0.00350 1.84895 A27 1.96619 -0.00010 0.00358 -0.00026 0.00317 1.96936 A28 1.85246 -0.00002 -0.00346 -0.00007 -0.00350 1.84895 A29 1.96619 -0.00010 0.00358 -0.00026 0.00317 1.96936 A30 1.80976 0.00003 -0.00573 -0.00030 -0.00599 1.80378 A31 1.98164 0.00008 0.00047 -0.00051 -0.00003 1.98160 A32 1.95114 -0.00011 0.00353 -0.00054 0.00300 1.95414 A33 1.92408 -0.00019 0.00118 -0.00105 0.00012 1.92420 A34 1.92544 0.00008 -0.00165 0.00036 -0.00131 1.92413 A35 1.82588 0.00024 -0.00384 0.00369 -0.00014 1.82574 A36 1.84679 -0.00008 -0.00015 -0.00181 -0.00200 1.84480 A37 1.96996 -0.00008 0.00005 -0.00288 -0.00285 1.96711 A38 1.96996 -0.00008 0.00005 -0.00288 -0.00285 1.96711 A39 1.89212 -0.00017 0.00154 -0.00563 -0.00412 1.88800 A40 1.93946 -0.00009 0.00005 -0.00019 -0.00015 1.93932 A41 1.93946 -0.00009 0.00005 -0.00019 -0.00015 1.93932 A42 1.93523 0.00013 0.00033 0.00064 0.00097 1.93620 A43 1.88198 0.00015 -0.00125 0.00054 -0.00071 1.88127 A44 1.88266 -0.00005 0.00040 -0.00040 0.00000 1.88266 A45 1.88266 -0.00005 0.00040 -0.00040 0.00000 1.88266 D1 -0.96835 0.00001 0.00003 0.00062 0.00066 -0.96769 D2 1.07697 0.00004 -0.00114 0.00143 0.00029 1.07726 D3 -3.13778 0.00008 -0.00065 0.00153 0.00088 -3.13689 D4 1.16647 -0.00015 0.00287 -0.00169 0.00118 1.16765 D5 -3.07139 -0.00012 0.00170 -0.00088 0.00081 -3.07058 D6 -1.00295 -0.00008 0.00219 -0.00078 0.00140 -1.00155 D7 -3.08517 0.00000 -0.00080 0.00079 0.00000 -3.08516 D8 -1.03984 0.00004 -0.00197 0.00160 -0.00036 -1.04020 D9 1.02859 0.00007 -0.00148 0.00170 0.00023 1.02882 D10 0.89015 -0.00004 -0.00419 0.00042 -0.00376 0.88639 D11 3.08226 0.00004 -0.00316 0.00006 -0.00310 3.07916 D12 -1.15188 -0.00026 -0.00044 -0.00321 -0.00364 -1.15552 D13 -1.23637 0.00001 -0.00583 0.00134 -0.00448 -1.24085 D14 0.95574 0.00010 -0.00480 0.00098 -0.00382 0.95192 D15 3.00479 -0.00020 -0.00208 -0.00229 -0.00436 3.00043 D16 3.02142 0.00004 -0.00572 0.00109 -0.00463 3.01679 D17 -1.06966 0.00012 -0.00470 0.00072 -0.00397 -1.07363 D18 0.97939 -0.00018 -0.00198 -0.00254 -0.00451 0.97488 D19 0.96835 -0.00001 -0.00003 -0.00062 -0.00066 0.96769 D20 -1.16647 0.00015 -0.00287 0.00169 -0.00118 -1.16765 D21 3.08517 -0.00000 0.00080 -0.00079 -0.00000 3.08516 D22 -1.07697 -0.00004 0.00114 -0.00143 -0.00029 -1.07726 D23 3.07139 0.00012 -0.00170 0.00088 -0.00081 3.07058 D24 1.03984 -0.00004 0.00197 -0.00160 0.00036 1.04020 D25 3.13778 -0.00008 0.00065 -0.00153 -0.00088 3.13689 D26 1.00295 0.00008 -0.00219 0.00078 -0.00140 1.00155 D27 -1.02859 -0.00007 0.00148 -0.00170 -0.00023 -1.02882 D28 -3.11280 -0.00005 0.00122 -0.00019 0.00103 -3.11178 D29 -1.01710 0.00001 -0.00031 0.00023 -0.00007 -1.01717 D30 1.07664 -0.00002 0.00046 0.00002 0.00048 1.07712 D31 1.01710 -0.00001 0.00031 -0.00023 0.00007 1.01717 D32 3.11280 0.00005 -0.00122 0.00019 -0.00103 3.11178 D33 -1.07664 0.00002 -0.00046 -0.00002 -0.00048 -1.07712 D34 -1.04785 -0.00003 0.00076 -0.00021 0.00055 -1.04731 D35 1.04785 0.00003 -0.00076 0.00021 -0.00055 1.04731 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.89015 0.00004 0.00419 -0.00042 0.00376 -0.88639 D38 1.15188 0.00026 0.00044 0.00321 0.00364 1.15552 D39 -3.08226 -0.00004 0.00316 -0.00006 0.00310 -3.07916 D40 1.23637 -0.00001 0.00583 -0.00134 0.00448 1.24085 D41 -3.00479 0.00020 0.00208 0.00229 0.00436 -3.00043 D42 -0.95574 -0.00010 0.00480 -0.00098 0.00382 -0.95192 D43 -3.02142 -0.00004 0.00572 -0.00109 0.00463 -3.01679 D44 -0.97939 0.00018 0.00198 0.00254 0.00451 -0.97488 D45 1.06966 -0.00012 0.00470 -0.00072 0.00397 1.07363 D46 0.79701 0.00008 -0.00688 0.00315 -0.00376 0.79326 D47 -1.24033 0.00001 -0.00235 0.00281 0.00046 -1.23987 D48 3.07384 0.00004 0.00468 0.00333 0.00804 3.08188 D49 -1.30154 0.00012 -0.00606 0.00230 -0.00379 -1.30533 D50 2.94430 0.00005 -0.00153 0.00195 0.00042 2.94472 D51 0.97529 0.00008 0.00549 0.00248 0.00800 0.98329 D52 3.00275 0.00006 -0.00311 0.00232 -0.00083 3.00191 D53 0.96540 -0.00001 0.00142 0.00198 0.00338 0.96878 D54 -1.00361 0.00001 0.00844 0.00251 0.01096 -0.99265 D55 -0.79701 -0.00008 0.00688 -0.00315 0.00376 -0.79326 D56 -3.00275 -0.00006 0.00311 -0.00232 0.00083 -3.00191 D57 1.30154 -0.00012 0.00606 -0.00230 0.00379 1.30533 D58 1.24033 -0.00001 0.00235 -0.00281 -0.00046 1.23987 D59 -0.96540 0.00001 -0.00142 -0.00198 -0.00338 -0.96878 D60 -2.94430 -0.00005 0.00153 -0.00195 -0.00042 -2.94472 D61 -3.07384 -0.00004 -0.00468 -0.00333 -0.00804 -3.08188 D62 1.00361 -0.00001 -0.00844 -0.00251 -0.01096 0.99265 D63 -0.97529 -0.00008 -0.00549 -0.00248 -0.00800 -0.98329 D64 3.13156 0.00029 -0.00083 0.00649 0.00565 3.13721 D65 -0.99856 -0.00007 0.00130 -0.00556 -0.00425 -1.00280 D66 0.99856 0.00007 -0.00130 0.00556 0.00425 1.00280 D67 -3.13156 -0.00029 0.00083 -0.00649 -0.00565 -3.13721 D68 -1.07654 0.00018 -0.00107 0.00602 0.00495 -1.07159 D69 1.07654 -0.00018 0.00107 -0.00602 -0.00495 1.07159 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.016476 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-7.269253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022866 0.004583 -0.015930 2 6 0 0.005892 -0.001929 1.520371 3 6 0 1.443654 0.004583 2.061987 4 6 0 2.264141 1.178077 1.520366 5 6 0 2.209572 1.309257 0.013591 6 6 0 0.825282 1.178077 -0.583979 7 1 0 0.886052 1.141860 -1.674720 8 1 0 0.330826 2.125788 -0.346055 9 8 0 3.039948 0.104694 -0.554183 10 1 0 3.066221 0.091799 -1.529414 11 1 0 3.958250 0.091799 -0.224812 12 1 0 2.746700 2.179489 -0.353673 13 1 0 1.863022 2.125788 1.894797 14 1 0 3.302599 1.141860 1.859503 15 1 0 1.929656 -0.942942 1.805245 16 1 0 1.432566 0.057881 3.153742 17 1 0 -0.480992 0.924258 1.853280 18 6 0 -0.794122 -1.184026 2.067385 19 1 0 -0.827137 -1.165352 3.159490 20 1 0 -1.823780 -1.165352 1.701889 21 1 0 -0.346426 -2.134195 1.761270 22 1 0 0.438452 -0.942942 -0.375655 23 1 0 -0.998511 0.057881 -0.401731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536408 0.000000 3 C 2.517216 1.536408 0.000000 4 C 2.959833 2.547960 1.530895 0.000000 5 C 2.546513 2.974188 2.546513 1.513458 0.000000 6 C 1.530895 2.547960 2.959833 2.549232 1.513458 7 H 2.188624 3.505929 3.945542 3.479801 2.151772 8 H 2.168717 2.848913 3.396552 2.849455 2.079845 9 O 3.066353 3.677041 3.066353 2.461256 1.569351 10 H 3.400037 4.321525 3.941889 3.335339 2.144042 11 H 3.941889 4.321525 3.400037 2.663766 2.144042 12 H 3.501936 3.972738 3.501936 2.178924 1.086597 13 H 3.396552 2.848913 2.168717 1.095104 2.079845 14 H 3.945542 3.505929 2.188624 1.093033 2.151772 15 H 2.801844 2.160446 1.095407 2.166046 2.891501 16 H 3.469426 2.169534 1.093112 2.148086 3.468462 17 H 2.143274 1.098047 2.143274 2.776871 3.282044 18 C 2.533863 1.528595 2.533863 3.902786 4.410976 19 H 3.489204 2.175823 2.780243 4.211221 5.024138 20 H 2.780243 2.175823 3.489204 4.715476 5.024138 21 H 2.805207 2.174562 2.805207 4.224244 4.630860 22 H 1.095407 2.160446 2.801844 3.380349 2.891501 23 H 1.093112 2.169534 3.469426 3.948949 3.468462 6 7 8 9 10 6 C 0.000000 7 H 1.093033 0.000000 8 H 1.095104 1.744059 0.000000 9 O 2.461256 2.640186 3.386367 0.000000 10 H 2.663766 2.424227 3.608301 0.975670 0.000000 11 H 3.335339 3.555737 4.160531 0.975670 1.580412 12 H 2.178924 2.506760 2.416483 2.104987 2.417211 13 H 2.849455 3.829365 2.714598 3.386367 4.160531 14 H 3.479801 4.281406 3.829365 2.640186 3.555737 15 H 3.380349 4.188755 4.074489 2.810194 3.671842 16 H 3.948949 4.978729 4.211728 4.041606 4.960034 17 H 2.776871 3.789848 2.634349 4.343337 4.971753 18 C 3.902786 4.715516 4.247949 4.820116 5.428347 19 H 4.715476 5.623863 4.945839 5.509876 6.222900 20 H 4.211221 4.905906 4.434862 5.509876 5.994486 21 H 4.224244 4.904852 4.800723 4.673486 5.237348 22 H 2.166046 2.496861 3.070760 2.810194 3.050740 23 H 2.148086 2.519343 2.458958 4.041606 4.218396 11 12 13 14 15 11 H 0.000000 12 H 2.417211 0.000000 13 H 3.608301 2.416483 0.000000 14 H 2.424227 2.506760 1.744059 0.000000 15 H 3.050740 3.883048 3.070760 2.496861 0.000000 16 H 4.218396 4.304664 2.458958 2.519343 1.751340 17 H 4.971753 4.106609 2.634349 3.789848 3.049585 18 C 5.428347 5.450888 4.247949 4.715516 2.746964 19 H 5.994486 6.025163 4.434862 4.905906 3.079505 20 H 6.222900 6.025163 4.945839 5.623863 3.761441 21 H 5.237348 5.713867 4.800723 4.904852 2.569352 22 H 3.671842 3.883048 4.074489 4.188755 2.641972 23 H 4.960034 4.304664 4.211728 4.978729 3.800863 16 17 18 19 20 16 H 0.000000 17 H 2.470529 0.000000 18 C 2.771398 2.142138 0.000000 19 H 2.569550 2.488468 1.092763 0.000000 20 H 3.769346 2.488468 1.092763 1.765758 0.000000 21 H 3.147854 3.062794 1.094056 1.767699 1.767699 22 H 3.800863 3.049585 2.746964 3.761441 3.079505 23 H 4.307148 2.470529 2.771398 3.769346 2.569550 21 22 23 21 H 0.000000 22 H 2.569352 0.000000 23 H 3.147854 1.751340 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211730 0.559858 1.258608 2 6 0 -0.883018 1.130671 0.000000 3 6 0 -0.211730 0.559858 -1.258608 4 6 0 -0.211730 -0.970954 -1.274616 5 6 0 0.321454 -1.588711 -0.000000 6 6 0 -0.211730 -0.970954 1.274616 7 1 0 0.321924 -1.370737 2.140703 8 1 0 -1.236136 -1.349117 1.357299 9 8 0 1.866086 -1.311266 -0.000000 10 1 0 2.312957 -1.668775 0.790206 11 1 0 2.312957 -1.668775 -0.790206 12 1 0 0.261442 -2.673650 -0.000000 13 1 0 -1.236136 -1.349117 -1.357299 14 1 0 0.321924 -1.370737 -2.140703 15 1 0 0.815348 0.935540 -1.320986 16 1 0 -0.725355 0.920579 -2.153574 17 1 0 -1.929909 0.799420 0.000000 18 6 0 -0.866873 2.659181 0.000000 19 1 0 -1.372289 3.058194 -0.882879 20 1 0 -1.372289 3.058194 0.882879 21 1 0 0.159026 3.039300 0.000000 22 1 0 0.815348 0.935540 1.320986 23 1 0 -0.725355 0.920579 2.153574 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2297014 1.4768034 1.2728543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.3596533449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.59D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000468 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6849363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1274 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1268 800. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930671083 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001217232 -0.000821057 0.000427202 2 6 0.000497978 0.000214132 -0.000340496 3 6 -0.000839750 -0.000821057 0.000979272 4 6 0.000482229 0.000851245 -0.002019085 5 6 -0.002046223 0.001299312 0.001399117 6 6 0.002056459 0.000851245 0.000283241 7 1 -0.000343946 -0.000090635 -0.000146719 8 1 -0.000241190 -0.000097427 -0.000079745 9 8 0.000449639 -0.002203085 -0.000307444 10 1 0.000100809 0.000268158 -0.000365087 11 1 0.000376784 0.000268158 0.000038529 12 1 0.000122106 0.000038038 -0.000083491 13 1 -0.000013204 -0.000097427 0.000253687 14 1 0.000011923 -0.000090635 0.000373742 15 1 0.000110755 0.000115262 -0.000200319 16 1 0.000122777 0.000135877 -0.000259849 17 1 -0.000045426 -0.000011329 0.000031060 18 6 -0.000211155 0.000067745 0.000144379 19 1 0.000153259 -0.000040201 0.000097633 20 1 -0.000035371 -0.000040201 -0.000178240 21 1 -0.000004767 -0.000047259 0.000003259 22 1 0.000226854 0.000115262 -0.000030523 23 1 0.000286689 0.000135877 -0.000020126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203085 RMS 0.000654012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989965 RMS 0.000249224 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.01D-04 DEPred=-7.27D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.0801D+00 1.3340D-01 Trust test= 1.39D+00 RLast= 4.45D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00376 0.00384 0.00507 0.00650 0.00860 Eigenvalues --- 0.01858 0.02038 0.02777 0.03584 0.03603 Eigenvalues --- 0.03722 0.03728 0.04578 0.04816 0.04904 Eigenvalues --- 0.05008 0.05444 0.05528 0.05541 0.05870 Eigenvalues --- 0.06324 0.06397 0.07414 0.08283 0.08319 Eigenvalues --- 0.08529 0.08632 0.08851 0.09440 0.12331 Eigenvalues --- 0.13778 0.14450 0.15419 0.15685 0.15992 Eigenvalues --- 0.16000 0.16000 0.16079 0.17465 0.18191 Eigenvalues --- 0.20011 0.24824 0.25838 0.28552 0.28995 Eigenvalues --- 0.29605 0.30977 0.31243 0.31868 0.32170 Eigenvalues --- 0.32326 0.32586 0.33031 0.33777 0.33784 Eigenvalues --- 0.33835 0.34013 0.34107 0.34329 0.36748 Eigenvalues --- 0.36749 0.42368 0.47852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.43721704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95279 -1.03012 0.07733 Iteration 1 RMS(Cart)= 0.00191787 RMS(Int)= 0.00001847 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001343 ClnCor: largest displacement from symmetrization is 2.73D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 -0.00024 0.00069 -0.00099 -0.00031 2.90308 R2 2.89297 0.00076 -0.00181 0.00452 0.00271 2.89568 R3 2.07002 -0.00000 0.00012 -0.00013 -0.00001 2.07001 R4 2.06568 -0.00025 -0.00027 -0.00061 -0.00089 2.06480 R5 2.90339 -0.00024 0.00069 -0.00099 -0.00031 2.90308 R6 2.07501 0.00002 0.00010 -0.00005 0.00005 2.07506 R7 2.88863 0.00013 -0.00126 0.00132 0.00005 2.88868 R8 2.89297 0.00076 -0.00181 0.00452 0.00271 2.89568 R9 2.07002 -0.00000 0.00012 -0.00013 -0.00001 2.07001 R10 2.06568 -0.00025 -0.00027 -0.00061 -0.00089 2.06480 R11 2.86002 -0.00088 -0.00262 -0.00229 -0.00490 2.85512 R12 2.06945 0.00001 0.00140 -0.00077 0.00063 2.07008 R13 2.06553 0.00013 -0.00009 0.00060 0.00052 2.06605 R14 2.86002 -0.00088 -0.00262 -0.00229 -0.00490 2.85512 R15 2.96564 0.00199 0.02323 -0.00193 0.02130 2.98694 R16 2.05337 0.00012 -0.00058 0.00067 0.00008 2.05346 R17 2.06553 0.00013 -0.00009 0.00060 0.00052 2.06605 R18 2.06945 0.00001 0.00140 -0.00077 0.00063 2.07008 R19 1.84375 0.00036 -0.00070 0.00177 0.00108 1.84482 R20 1.84375 0.00036 -0.00070 0.00177 0.00108 1.84482 R21 2.06502 0.00009 0.00033 0.00028 0.00061 2.06564 R22 2.06502 0.00009 0.00033 0.00028 0.00061 2.06564 R23 2.06747 0.00004 -0.00032 0.00034 0.00002 2.06749 A1 1.96067 -0.00010 -0.00066 0.00008 -0.00058 1.96008 A2 1.90593 0.00008 0.00067 -0.00022 0.00045 1.90639 A3 1.92069 0.00014 -0.00056 0.00160 0.00104 1.92173 A4 1.92021 -0.00011 -0.00019 -0.00172 -0.00191 1.91830 A5 1.89802 -0.00006 0.00099 -0.00120 -0.00021 1.89781 A6 1.85539 0.00006 -0.00024 0.00154 0.00130 1.85669 A7 1.91999 -0.00006 0.00126 -0.00052 0.00073 1.92072 A8 1.88020 0.00002 -0.00042 0.00033 -0.00009 1.88010 A9 1.94646 0.00003 -0.00065 0.00042 -0.00022 1.94624 A10 1.88020 0.00002 -0.00042 0.00033 -0.00009 1.88010 A11 1.94646 0.00003 -0.00065 0.00042 -0.00022 1.94624 A12 1.88781 -0.00004 0.00088 -0.00100 -0.00011 1.88769 A13 1.96067 -0.00010 -0.00066 0.00008 -0.00058 1.96008 A14 1.90593 0.00008 0.00067 -0.00022 0.00045 1.90639 A15 1.92069 0.00014 -0.00056 0.00160 0.00104 1.92173 A16 1.92021 -0.00011 -0.00019 -0.00172 -0.00191 1.91830 A17 1.89802 -0.00006 0.00099 -0.00120 -0.00021 1.89781 A18 1.85539 0.00006 -0.00024 0.00154 0.00130 1.85669 A19 1.98160 0.00008 -0.00015 0.00080 0.00066 1.98226 A20 1.92420 -0.00014 -0.00017 -0.00139 -0.00157 1.92263 A21 1.95414 -0.00025 0.00198 -0.00280 -0.00082 1.95332 A22 1.82574 0.00014 0.00081 -0.00013 0.00068 1.82642 A23 1.92413 0.00021 -0.00084 0.00354 0.00269 1.92683 A24 1.84480 -0.00002 -0.00186 0.00009 -0.00177 1.84303 A25 2.00266 0.00015 0.00326 0.00047 0.00373 2.00639 A26 1.84895 -0.00005 -0.00248 -0.00088 -0.00336 1.84560 A27 1.96936 -0.00004 0.00214 0.00115 0.00326 1.97262 A28 1.84895 -0.00005 -0.00248 -0.00088 -0.00336 1.84560 A29 1.96936 -0.00004 0.00214 0.00115 0.00326 1.97262 A30 1.80378 0.00001 -0.00429 -0.00162 -0.00590 1.79787 A31 1.98160 0.00008 -0.00015 0.00080 0.00066 1.98226 A32 1.95414 -0.00025 0.00198 -0.00280 -0.00082 1.95332 A33 1.92420 -0.00014 -0.00017 -0.00139 -0.00157 1.92263 A34 1.92413 0.00021 -0.00084 0.00354 0.00269 1.92683 A35 1.82574 0.00014 0.00081 -0.00013 0.00068 1.82642 A36 1.84480 -0.00002 -0.00186 0.00009 -0.00177 1.84303 A37 1.96711 -0.00028 -0.00272 -0.00360 -0.00638 1.96073 A38 1.96711 -0.00028 -0.00272 -0.00360 -0.00638 1.96073 A39 1.88800 0.00009 -0.00430 -0.00011 -0.00451 1.88349 A40 1.93932 -0.00004 -0.00015 0.00015 -0.00000 1.93931 A41 1.93932 -0.00004 -0.00015 0.00015 -0.00000 1.93931 A42 1.93620 0.00002 0.00084 -0.00089 -0.00005 1.93615 A43 1.88127 0.00014 -0.00037 0.00170 0.00133 1.88260 A44 1.88266 -0.00003 -0.00010 -0.00054 -0.00064 1.88202 A45 1.88266 -0.00003 -0.00010 -0.00054 -0.00064 1.88202 D1 -0.96769 0.00005 0.00062 0.00005 0.00067 -0.96702 D2 1.07726 0.00005 0.00056 0.00035 0.00091 1.07817 D3 -3.13689 0.00003 0.00100 -0.00042 0.00058 -3.13631 D4 1.16765 -0.00011 0.00042 -0.00224 -0.00182 1.16583 D5 -3.07058 -0.00011 0.00036 -0.00195 -0.00159 -3.07217 D6 -1.00155 -0.00012 0.00080 -0.00271 -0.00191 -1.00347 D7 -3.08516 0.00009 0.00020 0.00040 0.00060 -3.08456 D8 -1.04020 0.00009 0.00014 0.00070 0.00084 -1.03936 D9 1.02882 0.00008 0.00058 -0.00007 0.00051 1.02934 D10 0.88639 -0.00004 -0.00255 -0.00089 -0.00344 0.88295 D11 3.07916 0.00011 -0.00217 0.00224 0.00007 3.07923 D12 -1.15552 -0.00016 -0.00336 -0.00029 -0.00365 -1.15917 D13 -1.24085 0.00001 -0.00283 0.00056 -0.00227 -1.24312 D14 0.95192 0.00015 -0.00245 0.00370 0.00124 0.95316 D15 3.00043 -0.00012 -0.00364 0.00116 -0.00248 2.99795 D16 3.01679 0.00003 -0.00300 0.00034 -0.00265 3.01413 D17 -1.07363 0.00018 -0.00263 0.00348 0.00086 -1.07277 D18 0.97488 -0.00009 -0.00381 0.00095 -0.00287 0.97201 D19 0.96769 -0.00005 -0.00062 -0.00005 -0.00067 0.96702 D20 -1.16765 0.00011 -0.00042 0.00224 0.00182 -1.16583 D21 3.08516 -0.00009 -0.00020 -0.00040 -0.00060 3.08456 D22 -1.07726 -0.00005 -0.00056 -0.00035 -0.00091 -1.07817 D23 3.07058 0.00011 -0.00036 0.00195 0.00159 3.07217 D24 1.04020 -0.00009 -0.00014 -0.00070 -0.00084 1.03936 D25 3.13689 -0.00003 -0.00100 0.00042 -0.00058 3.13631 D26 1.00155 0.00012 -0.00080 0.00271 0.00191 1.00347 D27 -1.02882 -0.00008 -0.00058 0.00007 -0.00051 -1.02934 D28 -3.11178 -0.00007 0.00068 -0.00120 -0.00053 -3.11230 D29 -1.01717 0.00004 0.00001 0.00115 0.00116 -1.01601 D30 1.07712 -0.00002 0.00034 -0.00003 0.00032 1.07744 D31 1.01717 -0.00004 -0.00001 -0.00115 -0.00116 1.01601 D32 3.11178 0.00007 -0.00068 0.00120 0.00053 3.11230 D33 -1.07712 0.00002 -0.00034 0.00003 -0.00032 -1.07744 D34 -1.04731 -0.00006 0.00033 -0.00117 -0.00084 -1.04815 D35 1.04731 0.00006 -0.00033 0.00117 0.00084 1.04815 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.88639 0.00004 0.00255 0.00089 0.00344 -0.88295 D38 1.15552 0.00016 0.00336 0.00029 0.00365 1.15917 D39 -3.07916 -0.00011 0.00217 -0.00224 -0.00007 -3.07923 D40 1.24085 -0.00001 0.00283 -0.00056 0.00227 1.24312 D41 -3.00043 0.00012 0.00364 -0.00116 0.00248 -2.99795 D42 -0.95192 -0.00015 0.00245 -0.00370 -0.00124 -0.95316 D43 -3.01679 -0.00003 0.00300 -0.00034 0.00265 -3.01413 D44 -0.97488 0.00009 0.00381 -0.00095 0.00287 -0.97201 D45 1.07363 -0.00018 0.00263 -0.00348 -0.00086 1.07277 D46 0.79326 0.00002 -0.00188 -0.00224 -0.00413 0.78913 D47 -1.23987 0.00002 0.00102 -0.00085 0.00017 -1.23970 D48 3.08188 0.00006 0.00651 0.00102 0.00753 3.08941 D49 -1.30533 0.00006 -0.00212 -0.00089 -0.00302 -1.30835 D50 2.94472 0.00006 0.00078 0.00050 0.00128 2.94600 D51 0.98329 0.00010 0.00627 0.00237 0.00865 0.99193 D52 3.00191 -0.00008 -0.00002 -0.00249 -0.00252 2.99940 D53 0.96878 -0.00008 0.00287 -0.00109 0.00178 0.97057 D54 -0.99265 -0.00004 0.00836 0.00078 0.00915 -0.98350 D55 -0.79326 -0.00002 0.00188 0.00224 0.00413 -0.78913 D56 -3.00191 0.00008 0.00002 0.00249 0.00252 -2.99940 D57 1.30533 -0.00006 0.00212 0.00089 0.00302 1.30835 D58 1.23987 -0.00002 -0.00102 0.00085 -0.00017 1.23970 D59 -0.96878 0.00008 -0.00287 0.00109 -0.00178 -0.97057 D60 -2.94472 -0.00006 -0.00078 -0.00050 -0.00128 -2.94600 D61 -3.08188 -0.00006 -0.00651 -0.00102 -0.00753 -3.08941 D62 0.99265 0.00004 -0.00836 -0.00078 -0.00915 0.98350 D63 -0.98329 -0.00010 -0.00627 -0.00237 -0.00865 -0.99193 D64 3.13721 0.00022 0.00559 0.00265 0.00822 -3.13776 D65 -1.00280 -0.00009 -0.00437 -0.00301 -0.00735 -1.01016 D66 1.00280 0.00009 0.00437 0.00301 0.00735 1.01016 D67 -3.13721 -0.00022 -0.00559 -0.00265 -0.00822 3.13776 D68 -1.07159 0.00015 0.00498 0.00283 0.00779 -1.06380 D69 1.07159 -0.00015 -0.00498 -0.00283 -0.00779 1.06380 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.013747 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-3.711919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021864 0.004547 -0.015476 2 6 0 0.005456 -0.002009 1.520669 3 6 0 1.442868 0.004547 2.062756 4 6 0 2.263843 1.178934 1.519760 5 6 0 2.206190 1.312350 0.015903 6 6 0 0.825739 1.178934 -0.583482 7 1 0 0.885905 1.142522 -1.674523 8 1 0 0.328538 2.126047 -0.347356 9 8 0 3.040829 0.097420 -0.554786 10 1 0 3.069424 0.092642 -1.530594 11 1 0 3.960512 0.092642 -0.227368 12 1 0 2.748784 2.177647 -0.355099 13 1 0 1.863404 2.126047 1.897401 14 1 0 3.302362 1.142522 1.859569 15 1 0 1.930026 -0.942037 1.804769 16 1 0 1.432521 0.058390 3.154023 17 1 0 -0.481592 0.924081 1.853691 18 6 0 -0.794487 -1.184211 2.067635 19 1 0 -0.826795 -1.166057 3.160094 20 1 0 -1.824219 -1.166057 1.701352 21 1 0 -0.346681 -2.134316 1.761445 22 1 0 0.439030 -0.942037 -0.375827 23 1 0 -0.998789 0.058390 -0.401791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536246 0.000000 3 C 2.517598 1.536246 0.000000 4 C 2.960170 2.548517 1.532329 0.000000 5 C 2.546098 2.972387 2.546098 1.510863 0.000000 6 C 1.532329 2.548517 2.960170 2.547895 1.510863 7 H 2.189519 3.506336 3.946194 3.479006 2.151636 8 H 2.169091 2.850003 3.398695 2.851061 2.078374 9 O 3.068164 3.678435 3.068164 2.465182 1.580621 10 H 3.404550 4.325166 3.945328 3.336713 2.150468 11 H 3.945328 4.325166 3.404550 2.666678 2.150468 12 H 3.503399 3.974324 3.503399 2.178919 1.086642 13 H 3.398695 2.850003 2.169091 1.095439 2.078374 14 H 3.946194 3.506336 2.189519 1.093306 2.151636 15 H 2.801856 2.160633 1.095400 2.165914 2.891118 16 H 3.469665 2.169795 1.092644 2.148845 3.466810 17 H 2.143081 1.098072 2.143081 2.777386 3.279083 18 C 2.533560 1.528622 2.533560 3.903590 4.409817 19 H 3.489238 2.176090 2.779539 4.212093 5.022692 20 H 2.779539 2.176090 3.489238 4.716378 5.022692 21 H 2.804997 2.174559 2.804997 4.225030 4.630720 22 H 1.095400 2.160633 2.801856 3.379602 2.891118 23 H 1.092644 2.169795 3.469665 3.948765 3.466810 6 7 8 9 10 6 C 0.000000 7 H 1.093306 0.000000 8 H 1.095439 1.743374 0.000000 9 O 2.465182 2.643813 3.393358 0.000000 10 H 2.666678 2.427080 3.612097 0.976239 0.000000 11 H 3.336713 3.556644 4.164177 0.976239 1.578745 12 H 2.178919 2.506528 2.420809 2.110098 2.414922 13 H 2.851061 3.831640 2.719328 3.393358 4.164177 14 H 3.479006 4.281246 3.831640 2.643813 3.556644 15 H 3.379602 4.188204 4.075481 2.807464 3.673341 16 H 3.948765 4.978854 4.213506 4.042702 4.962485 17 H 2.777386 3.790258 2.635458 4.346444 4.975378 18 C 3.903590 4.716053 4.248668 4.819681 5.432073 19 H 4.716378 5.624625 4.947216 5.509558 6.226348 20 H 4.212093 4.906205 4.435033 5.509558 5.998128 21 H 4.225030 4.905386 4.801422 4.671274 5.240862 22 H 2.165914 2.496337 3.070205 2.807464 3.053362 23 H 2.148845 2.519377 2.457634 4.042702 4.222052 11 12 13 14 15 11 H 0.000000 12 H 2.414922 0.000000 13 H 3.612097 2.420809 0.000000 14 H 2.427080 2.506528 1.743374 0.000000 15 H 3.053362 3.881729 3.070205 2.496337 0.000000 16 H 4.222052 4.305547 2.457634 2.519377 1.751814 17 H 4.975378 4.109198 2.635458 3.790258 3.049703 18 C 5.432073 5.452202 4.248668 4.716053 2.747857 19 H 5.998128 6.026749 4.435033 4.906205 3.080123 20 H 6.226348 6.026749 4.947216 5.624625 3.762345 21 H 5.240862 5.714428 4.801422 4.905386 2.570370 22 H 3.673341 3.881729 4.075481 4.188204 2.641603 23 H 4.962485 4.305547 4.213506 4.978854 3.801015 16 17 18 19 20 16 H 0.000000 17 H 2.470650 0.000000 18 C 2.771978 2.142095 0.000000 19 H 2.569789 2.488882 1.093088 0.000000 20 H 3.770395 2.488882 1.093088 1.767140 0.000000 21 H 3.148459 3.062761 1.094066 1.767556 1.767556 22 H 3.801015 3.049703 2.747857 3.762345 3.080123 23 H 4.307561 2.470650 2.771978 3.770395 2.569789 21 22 23 21 H 0.000000 22 H 2.570370 0.000000 23 H 3.148459 1.751814 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212372 0.560016 1.258799 2 6 0 -0.883083 1.130652 0.000000 3 6 0 -0.212372 0.560016 -1.258799 4 6 0 -0.212372 -0.972238 -1.273947 5 6 0 0.316030 -1.589131 -0.000000 6 6 0 -0.212372 -0.972238 1.273947 7 1 0 0.321070 -1.371776 2.140623 8 1 0 -1.237434 -1.348919 1.359664 9 8 0 1.871339 -1.307390 -0.000000 10 1 0 2.314637 -1.672657 0.789373 11 1 0 2.314637 -1.672657 -0.789373 12 1 0 0.264029 -2.674527 -0.000000 13 1 0 -1.237434 -1.348919 -1.359664 14 1 0 0.321070 -1.371776 -2.140623 15 1 0 0.815453 0.933691 -1.320801 16 1 0 -0.725588 0.919860 -2.153781 17 1 0 -1.930135 0.799829 0.000000 18 6 0 -0.866475 2.659183 0.000000 19 1 0 -1.371177 3.058457 -0.883570 20 1 0 -1.371177 3.058457 0.883570 21 1 0 0.159567 3.038946 0.000000 22 1 0 0.815453 0.933691 1.320801 23 1 0 -0.725588 0.919860 2.153781 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2236026 1.4757568 1.2731311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.1804265814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.54D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000072 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6858432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1487 545. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 329. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1387 342. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930717195 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000323695 -0.000393844 0.000275969 2 6 0.000314593 0.000179037 -0.000215105 3 6 -0.000374612 -0.000393844 0.000201502 4 6 0.000196084 0.000547091 -0.000549549 5 6 -0.000330000 -0.000068334 0.000225639 6 6 0.000583245 0.000547091 0.000016678 7 1 -0.000124661 -0.000100133 0.000078979 8 1 -0.000059231 -0.000112267 -0.000002245 9 8 0.000374756 -0.000525938 -0.000256241 10 1 -0.000039842 0.000097924 0.000185901 11 1 -0.000187688 0.000097924 -0.000030326 12 1 -0.000012367 0.000054657 0.000008456 13 1 -0.000019400 -0.000112267 0.000056009 14 1 -0.000118829 -0.000100133 0.000087508 15 1 0.000025170 0.000071944 -0.000091619 16 1 0.000095512 0.000119389 -0.000034980 17 1 -0.000048274 -0.000025060 0.000033007 18 6 -0.000324312 -0.000025883 0.000221750 19 1 0.000050296 -0.000005087 -0.000125318 20 1 0.000135027 -0.000005087 -0.000001397 21 1 0.000026466 -0.000038512 -0.000018096 22 1 0.000094508 0.000071944 0.000009788 23 1 0.000067252 0.000119389 -0.000076311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583245 RMS 0.000216773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354860 RMS 0.000080206 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.61D-05 DEPred=-3.71D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 1.0801D+00 1.2622D-01 Trust test= 1.24D+00 RLast= 4.21D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00376 0.00384 0.00506 0.00649 0.00854 Eigenvalues --- 0.01858 0.02037 0.02693 0.03514 0.03588 Eigenvalues --- 0.03717 0.03737 0.04581 0.04810 0.04821 Eigenvalues --- 0.04973 0.05447 0.05497 0.05532 0.05858 Eigenvalues --- 0.06317 0.06446 0.07430 0.07674 0.08274 Eigenvalues --- 0.08393 0.08638 0.08802 0.09464 0.12219 Eigenvalues --- 0.13028 0.13791 0.15289 0.15697 0.15982 Eigenvalues --- 0.16000 0.16000 0.16043 0.17402 0.18201 Eigenvalues --- 0.19943 0.24287 0.24825 0.28553 0.28996 Eigenvalues --- 0.29567 0.30772 0.30977 0.31650 0.32170 Eigenvalues --- 0.32331 0.32614 0.33031 0.33708 0.33778 Eigenvalues --- 0.33835 0.33954 0.34059 0.34319 0.36749 Eigenvalues --- 0.36792 0.42368 0.50060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.60397057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29171 -0.24955 -0.13492 0.09276 Iteration 1 RMS(Cart)= 0.00092809 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 ClnCor: largest displacement from symmetrization is 2.56D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90308 -0.00017 -0.00033 -0.00027 -0.00059 2.90249 R2 2.89568 0.00023 0.00133 0.00011 0.00144 2.89712 R3 2.07001 -0.00003 -0.00002 -0.00008 -0.00010 2.06990 R4 2.06480 -0.00003 -0.00033 0.00010 -0.00023 2.06457 R5 2.90308 -0.00017 -0.00033 -0.00027 -0.00059 2.90249 R6 2.07506 0.00001 0.00005 -0.00003 0.00003 2.07508 R7 2.88868 0.00015 0.00013 0.00051 0.00064 2.88931 R8 2.89568 0.00023 0.00133 0.00011 0.00144 2.89712 R9 2.07001 -0.00003 -0.00002 -0.00008 -0.00010 2.06990 R10 2.06480 -0.00003 -0.00033 0.00010 -0.00023 2.06457 R11 2.85512 -0.00029 -0.00171 -0.00011 -0.00182 2.85329 R12 2.07008 -0.00007 0.00001 -0.00014 -0.00013 2.06995 R13 2.06605 -0.00008 0.00002 -0.00023 -0.00021 2.06584 R14 2.85512 -0.00029 -0.00171 -0.00011 -0.00182 2.85329 R15 2.98694 0.00035 0.00450 -0.00005 0.00445 2.99139 R16 2.05346 0.00004 0.00014 -0.00001 0.00013 2.05359 R17 2.06605 -0.00008 0.00002 -0.00023 -0.00021 2.06584 R18 2.07008 -0.00007 0.00001 -0.00014 -0.00013 2.06995 R19 1.84482 -0.00019 -0.00015 -0.00008 -0.00024 1.84459 R20 1.84482 -0.00019 -0.00015 -0.00008 -0.00024 1.84459 R21 2.06564 -0.00013 -0.00015 -0.00018 -0.00034 2.06530 R22 2.06564 -0.00013 -0.00015 -0.00018 -0.00034 2.06530 R23 2.06749 0.00006 0.00008 0.00011 0.00019 2.06768 A1 1.96008 -0.00001 -0.00038 0.00026 -0.00011 1.95997 A2 1.90639 0.00003 0.00020 -0.00006 0.00013 1.90652 A3 1.92173 0.00007 0.00098 0.00025 0.00123 1.92296 A4 1.91830 -0.00005 -0.00113 -0.00000 -0.00113 1.91717 A5 1.89781 -0.00008 -0.00049 -0.00066 -0.00115 1.89666 A6 1.85669 0.00004 0.00088 0.00021 0.00109 1.85778 A7 1.92072 -0.00004 0.00012 -0.00036 -0.00024 1.92048 A8 1.88010 0.00001 0.00019 0.00020 0.00039 1.88049 A9 1.94624 0.00003 -0.00014 0.00012 -0.00001 1.94622 A10 1.88010 0.00001 0.00019 0.00020 0.00039 1.88049 A11 1.94624 0.00003 -0.00014 0.00012 -0.00001 1.94622 A12 1.88769 -0.00003 -0.00021 -0.00027 -0.00048 1.88721 A13 1.96008 -0.00001 -0.00038 0.00026 -0.00011 1.95997 A14 1.90639 0.00003 0.00020 -0.00006 0.00013 1.90652 A15 1.92173 0.00007 0.00098 0.00025 0.00123 1.92296 A16 1.91830 -0.00005 -0.00113 -0.00000 -0.00113 1.91717 A17 1.89781 -0.00008 -0.00049 -0.00066 -0.00115 1.89666 A18 1.85669 0.00004 0.00088 0.00021 0.00109 1.85778 A19 1.98226 0.00001 0.00005 -0.00009 -0.00004 1.98222 A20 1.92263 -0.00006 -0.00080 0.00002 -0.00078 1.92185 A21 1.95332 -0.00011 -0.00116 -0.00035 -0.00152 1.95180 A22 1.82642 0.00008 0.00133 -0.00035 0.00098 1.82740 A23 1.92683 0.00007 0.00122 0.00015 0.00138 1.92821 A24 1.84303 0.00002 -0.00055 0.00068 0.00013 1.84315 A25 2.00639 -0.00000 0.00022 -0.00029 -0.00005 2.00634 A26 1.84560 0.00002 -0.00010 0.00006 -0.00005 1.84555 A27 1.97262 -0.00001 0.00003 0.00030 0.00038 1.97300 A28 1.84560 0.00002 -0.00010 0.00006 -0.00005 1.84555 A29 1.97262 -0.00001 0.00003 0.00030 0.00038 1.97300 A30 1.79787 0.00001 -0.00028 -0.00049 -0.00078 1.79709 A31 1.98226 0.00001 0.00005 -0.00009 -0.00004 1.98222 A32 1.95332 -0.00011 -0.00116 -0.00035 -0.00152 1.95180 A33 1.92263 -0.00006 -0.00080 0.00002 -0.00078 1.92185 A34 1.92683 0.00007 0.00122 0.00015 0.00138 1.92821 A35 1.82642 0.00008 0.00133 -0.00035 0.00098 1.82740 A36 1.84303 0.00002 -0.00055 0.00068 0.00013 1.84315 A37 1.96073 -0.00014 -0.00200 -0.00053 -0.00255 1.95817 A38 1.96073 -0.00014 -0.00200 -0.00053 -0.00255 1.95817 A39 1.88349 0.00010 -0.00195 0.00117 -0.00082 1.88267 A40 1.93931 -0.00001 -0.00002 -0.00001 -0.00003 1.93928 A41 1.93931 -0.00001 -0.00002 -0.00001 -0.00003 1.93928 A42 1.93615 -0.00002 -0.00007 -0.00024 -0.00031 1.93584 A43 1.88260 0.00004 0.00073 0.00004 0.00077 1.88337 A44 1.88202 0.00000 -0.00031 0.00012 -0.00019 1.88183 A45 1.88202 0.00000 -0.00031 0.00012 -0.00019 1.88183 D1 -0.96702 0.00002 0.00021 0.00010 0.00031 -0.96671 D2 1.07817 0.00001 0.00062 0.00026 0.00087 1.07904 D3 -3.13631 -0.00000 0.00040 0.00012 0.00052 -3.13579 D4 1.16583 -0.00004 -0.00133 0.00023 -0.00111 1.16472 D5 -3.07217 -0.00004 -0.00093 0.00038 -0.00055 -3.07272 D6 -1.00347 -0.00006 -0.00115 0.00024 -0.00090 -1.00437 D7 -3.08456 0.00007 0.00041 0.00058 0.00099 -3.08356 D8 -1.03936 0.00007 0.00081 0.00074 0.00155 -1.03781 D9 1.02934 0.00005 0.00060 0.00060 0.00120 1.03053 D10 0.88295 0.00003 0.00008 0.00034 0.00041 0.88337 D11 3.07923 0.00004 0.00083 0.00018 0.00101 3.08024 D12 -1.15917 -0.00004 -0.00109 0.00082 -0.00027 -1.15944 D13 -1.24312 0.00003 0.00088 0.00025 0.00112 -1.24200 D14 0.95316 0.00005 0.00162 0.00009 0.00171 0.95487 D15 2.99795 -0.00004 -0.00029 0.00072 0.00043 2.99838 D16 3.01413 0.00006 0.00073 0.00037 0.00110 3.01523 D17 -1.07277 0.00007 0.00147 0.00022 0.00169 -1.07109 D18 0.97201 -0.00001 -0.00044 0.00085 0.00041 0.97242 D19 0.96702 -0.00002 -0.00021 -0.00010 -0.00031 0.96671 D20 -1.16583 0.00004 0.00133 -0.00023 0.00111 -1.16472 D21 3.08456 -0.00007 -0.00041 -0.00058 -0.00099 3.08356 D22 -1.07817 -0.00001 -0.00062 -0.00026 -0.00087 -1.07904 D23 3.07217 0.00004 0.00093 -0.00038 0.00055 3.07272 D24 1.03936 -0.00007 -0.00081 -0.00074 -0.00155 1.03781 D25 3.13631 0.00000 -0.00040 -0.00012 -0.00052 3.13579 D26 1.00347 0.00006 0.00115 -0.00024 0.00090 1.00437 D27 -1.02934 -0.00005 -0.00060 -0.00060 -0.00120 -1.03053 D28 -3.11230 -0.00003 -0.00047 -0.00016 -0.00063 -3.11294 D29 -1.01601 0.00001 0.00043 -0.00012 0.00030 -1.01571 D30 1.07744 -0.00001 -0.00002 -0.00014 -0.00017 1.07727 D31 1.01601 -0.00001 -0.00043 0.00012 -0.00030 1.01571 D32 3.11230 0.00003 0.00047 0.00016 0.00063 3.11294 D33 -1.07744 0.00001 0.00002 0.00014 0.00017 -1.07727 D34 -1.04815 -0.00002 -0.00045 -0.00002 -0.00047 -1.04861 D35 1.04815 0.00002 0.00045 0.00002 0.00047 1.04861 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.88295 -0.00003 -0.00008 -0.00034 -0.00041 -0.88337 D38 1.15917 0.00004 0.00109 -0.00082 0.00027 1.15944 D39 -3.07923 -0.00004 -0.00083 -0.00018 -0.00101 -3.08024 D40 1.24312 -0.00003 -0.00088 -0.00025 -0.00112 1.24200 D41 -2.99795 0.00004 0.00029 -0.00072 -0.00043 -2.99838 D42 -0.95316 -0.00005 -0.00162 -0.00009 -0.00171 -0.95487 D43 -3.01413 -0.00006 -0.00073 -0.00037 -0.00110 -3.01523 D44 -0.97201 0.00001 0.00044 -0.00085 -0.00041 -0.97242 D45 1.07277 -0.00007 -0.00147 -0.00022 -0.00169 1.07109 D46 0.78913 0.00005 0.00067 0.00035 0.00104 0.79017 D47 -1.23970 0.00002 0.00076 0.00040 0.00116 -1.23854 D48 3.08941 0.00001 0.00115 0.00080 0.00194 3.09136 D49 -1.30835 0.00006 0.00076 0.00060 0.00137 -1.30698 D50 2.94600 0.00003 0.00085 0.00065 0.00150 2.94750 D51 0.99193 0.00002 0.00123 0.00105 0.00227 0.99421 D52 2.99940 -0.00004 0.00015 -0.00007 0.00010 2.99950 D53 0.97057 -0.00006 0.00024 -0.00002 0.00023 0.97079 D54 -0.98350 -0.00007 0.00063 0.00038 0.00101 -0.98250 D55 -0.78913 -0.00005 -0.00067 -0.00035 -0.00104 -0.79017 D56 -2.99940 0.00004 -0.00015 0.00007 -0.00010 -2.99950 D57 1.30835 -0.00006 -0.00076 -0.00060 -0.00137 1.30698 D58 1.23970 -0.00002 -0.00076 -0.00040 -0.00116 1.23854 D59 -0.97057 0.00006 -0.00024 0.00002 -0.00023 -0.97079 D60 -2.94600 -0.00003 -0.00085 -0.00065 -0.00150 -2.94750 D61 -3.08941 -0.00001 -0.00115 -0.00080 -0.00194 -3.09136 D62 0.98350 0.00007 -0.00063 -0.00038 -0.00101 0.98250 D63 -0.99193 -0.00002 -0.00123 -0.00105 -0.00227 -0.99421 D64 -3.13776 0.00005 0.00288 -0.00051 0.00236 -3.13540 D65 -1.01016 -0.00003 -0.00271 0.00023 -0.00247 -1.01262 D66 1.01016 0.00003 0.00271 -0.00023 0.00247 1.01262 D67 3.13776 -0.00005 -0.00288 0.00051 -0.00236 3.13540 D68 -1.06380 0.00004 0.00280 -0.00037 0.00241 -1.06139 D69 1.06380 -0.00004 -0.00280 0.00037 -0.00241 1.06139 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005531 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-3.751822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021728 0.004814 -0.014944 2 6 0 0.005140 -0.001879 1.520885 3 6 0 1.442322 0.004814 2.062690 4 6 0 2.263485 1.179741 1.518996 5 6 0 2.206008 1.312320 0.016028 6 6 0 0.826321 1.179741 -0.582871 7 1 0 0.884917 1.142685 -1.673866 8 1 0 0.328518 2.126399 -0.346512 9 8 0 3.040811 0.094492 -0.554774 10 1 0 3.069816 0.092382 -1.530453 11 1 0 3.960523 0.092382 -0.227785 12 1 0 2.749963 2.176449 -0.355904 13 1 0 1.862610 2.126399 1.897113 14 1 0 3.301391 1.142685 1.860251 15 1 0 1.930039 -0.941135 1.803660 16 1 0 1.433462 0.059553 3.153806 17 1 0 -0.482535 0.923745 1.854336 18 6 0 -0.794659 -1.184660 2.067753 19 1 0 -0.826551 -1.166954 3.160053 20 1 0 -1.824092 -1.166954 1.701140 21 1 0 -0.346308 -2.134503 1.761190 22 1 0 0.440069 -0.941135 -0.375436 23 1 0 -0.998244 0.059553 -0.402590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535933 0.000000 3 C 2.516874 1.535933 0.000000 4 C 2.959545 2.548794 1.533090 0.000000 5 C 2.545901 2.972462 2.545901 1.509898 0.000000 6 C 1.533090 2.548794 2.959545 2.546229 1.509898 7 H 2.189033 3.505776 3.945541 3.477957 2.151697 8 H 2.169142 2.849791 3.397931 2.849627 2.078251 9 O 3.068277 3.678716 3.068277 2.466277 1.582977 10 H 3.405185 4.325713 3.945514 3.336414 2.150818 11 H 3.945514 4.325713 3.405185 2.667121 2.150818 12 H 3.503644 3.975110 3.503644 2.178380 1.086711 13 H 3.397931 2.849791 2.169142 1.095369 2.078251 14 H 3.945541 3.505776 2.189033 1.093195 2.151697 15 H 2.800677 2.160417 1.095346 2.165719 2.889610 16 H 3.469433 2.170325 1.092524 2.148572 3.465819 17 H 2.143110 1.098087 2.143110 2.778239 3.280035 18 C 2.533567 1.528959 2.533567 3.904328 4.410044 19 H 3.489015 2.176231 2.779395 4.212882 5.022759 20 H 2.779395 2.176231 3.489015 4.716826 5.022759 21 H 2.804778 2.174707 2.804778 4.225387 4.630388 22 H 1.095346 2.160417 2.800677 3.378141 2.889610 23 H 1.092524 2.170325 3.469433 3.947935 3.465819 6 7 8 9 10 6 C 0.000000 7 H 1.093195 0.000000 8 H 1.095369 1.743314 0.000000 9 O 2.466277 2.645554 3.395372 0.000000 10 H 2.667121 2.428474 3.612985 0.976113 0.000000 11 H 3.336414 3.557195 4.164467 0.976113 1.578069 12 H 2.178380 2.506808 2.421980 2.111560 2.413546 13 H 2.849627 3.830857 2.717957 3.395372 4.164467 14 H 3.477957 4.281276 3.830857 2.645554 3.557195 15 H 3.378141 4.186617 4.074048 2.805093 3.671997 16 H 3.947935 4.978000 4.212478 4.042073 4.961957 17 H 2.778239 3.790259 2.635889 4.348038 4.976661 18 C 3.904328 4.715635 4.248918 4.819202 5.432504 19 H 4.716826 5.624084 4.947358 5.508873 6.226432 20 H 4.212882 4.905489 4.435400 5.508873 5.998288 21 H 4.225387 4.904638 4.801362 4.669549 5.240595 22 H 2.165719 2.495218 3.069698 2.805093 3.052506 23 H 2.148572 2.517064 2.456683 4.042073 4.221643 11 12 13 14 15 11 H 0.000000 12 H 2.413546 0.000000 13 H 3.612985 2.421980 0.000000 14 H 2.428474 2.506808 1.743314 0.000000 15 H 3.052506 3.880119 3.069698 2.495218 0.000000 16 H 4.221643 4.304937 2.456683 2.517064 1.752387 17 H 4.976661 4.111383 2.635889 3.790259 3.049730 18 C 5.432504 5.453028 4.248918 4.715635 2.748278 19 H 5.998288 6.027583 4.435400 4.905489 3.080517 20 H 6.226432 6.027583 4.947358 5.624084 3.762314 21 H 5.240595 5.714306 4.801362 4.904638 2.570542 22 H 3.671997 3.880119 4.074048 4.186617 2.639786 23 H 4.961957 4.304937 4.212478 4.978000 3.800494 16 17 18 19 20 16 H 0.000000 17 H 2.471132 0.000000 18 C 2.773464 2.142041 0.000000 19 H 2.571385 2.488828 1.092909 0.000000 20 H 3.771766 2.488828 1.092909 1.767347 0.000000 21 H 3.149737 3.062697 1.094167 1.767372 1.767372 22 H 3.800494 3.049730 2.748278 3.762314 3.080517 23 H 4.308265 2.471132 2.773464 3.771766 2.571385 21 22 23 21 H 0.000000 22 H 2.570542 0.000000 23 H 3.149737 1.752387 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212864 0.559882 1.258437 2 6 0 -0.883437 1.130636 -0.000000 3 6 0 -0.212864 0.559882 -1.258437 4 6 0 -0.212864 -0.973138 -1.273115 5 6 0 0.315772 -1.589186 0.000000 6 6 0 -0.212864 -0.973138 1.273115 7 1 0 0.319959 -1.371358 2.140638 8 1 0 -1.238134 -1.349016 1.358979 9 8 0 1.873109 -1.305427 0.000000 10 1 0 2.314879 -1.672931 0.789035 11 1 0 2.314879 -1.672931 -0.789035 12 1 0 0.265732 -2.674743 0.000000 13 1 0 -1.238134 -1.349016 -1.358979 14 1 0 0.319959 -1.371358 -2.140638 15 1 0 0.815375 0.932347 -1.319893 16 1 0 -0.725632 0.918221 -2.154132 17 1 0 -1.930787 0.800709 -0.000000 18 6 0 -0.866249 2.659498 -0.000000 19 1 0 -1.370313 3.058862 -0.883674 20 1 0 -1.370313 3.058862 0.883674 21 1 0 0.160149 3.038587 -0.000000 22 1 0 0.815375 0.932347 1.319893 23 1 0 -0.725632 0.918221 2.154132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2227557 1.4753578 1.2734724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.1656343203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.54D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000080 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6858432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1126 659. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1334 331. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930721556 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002726 -0.000050714 0.000067855 2 6 0.000059286 0.000044508 -0.000040537 3 6 -0.000062241 -0.000050714 -0.000027161 4 6 0.000048170 0.000077302 0.000033118 5 6 0.000050208 -0.000030747 -0.000034330 6 6 -0.000013383 0.000077302 -0.000056904 7 1 -0.000008249 -0.000026685 0.000020960 8 1 0.000013518 -0.000025806 0.000017387 9 8 0.000077207 0.000000485 -0.000052791 10 1 -0.000030855 0.000004160 0.000061023 11 1 -0.000068060 0.000004160 0.000006611 12 1 0.000013942 -0.000011217 -0.000009533 13 1 -0.000011297 -0.000025806 -0.000018905 14 1 -0.000022525 -0.000026685 0.000000082 15 1 -0.000003591 0.000009290 0.000001052 16 1 0.000015882 0.000016252 0.000018858 17 1 -0.000012838 -0.000008302 0.000008778 18 6 -0.000066329 -0.000038176 0.000045353 19 1 0.000001738 0.000015437 -0.000026791 20 1 0.000025596 0.000015437 0.000008101 21 1 0.000005190 0.000004976 -0.000003549 22 1 -0.000002283 0.000009290 0.000002965 23 1 -0.000011810 0.000016252 -0.000021642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077302 RMS 0.000034130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061695 RMS 0.000014310 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.36D-06 DEPred=-3.75D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.0801D+00 3.9851D-02 Trust test= 1.16D+00 RLast= 1.33D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00376 0.00384 0.00506 0.00648 0.00838 Eigenvalues --- 0.01828 0.02037 0.02654 0.03489 0.03595 Eigenvalues --- 0.03719 0.03737 0.04582 0.04753 0.04824 Eigenvalues --- 0.05017 0.05450 0.05494 0.05535 0.05869 Eigenvalues --- 0.06325 0.06449 0.07169 0.07430 0.08271 Eigenvalues --- 0.08418 0.08636 0.08729 0.09462 0.12152 Eigenvalues --- 0.13070 0.13789 0.15241 0.15694 0.15981 Eigenvalues --- 0.16000 0.16000 0.16018 0.17758 0.18198 Eigenvalues --- 0.19979 0.24187 0.24824 0.28505 0.28996 Eigenvalues --- 0.29507 0.30977 0.31058 0.31625 0.32170 Eigenvalues --- 0.32330 0.32587 0.33031 0.33581 0.33779 Eigenvalues --- 0.33835 0.33876 0.34061 0.34303 0.36749 Eigenvalues --- 0.36829 0.42368 0.49821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.84795223D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44376 -0.58427 0.13487 0.03212 -0.02648 Iteration 1 RMS(Cart)= 0.00026432 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000316 ClnCor: largest displacement from symmetrization is 5.94D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90249 -0.00003 -0.00015 -0.00000 -0.00015 2.90234 R2 2.89712 0.00003 0.00009 0.00012 0.00021 2.89733 R3 2.06990 -0.00001 -0.00004 0.00001 -0.00003 2.06987 R4 2.06457 0.00002 0.00004 0.00002 0.00006 2.06463 R5 2.90249 -0.00003 -0.00015 -0.00000 -0.00015 2.90234 R6 2.07508 -0.00000 -0.00001 -0.00000 -0.00001 2.07508 R7 2.88931 0.00004 0.00023 -0.00006 0.00017 2.88948 R8 2.89712 0.00003 0.00009 0.00012 0.00021 2.89733 R9 2.06990 -0.00001 -0.00004 0.00001 -0.00003 2.06987 R10 2.06457 0.00002 0.00004 0.00002 0.00006 2.06463 R11 2.85329 0.00002 -0.00006 0.00019 0.00014 2.85343 R12 2.06995 -0.00002 -0.00009 -0.00001 -0.00010 2.06985 R13 2.06584 -0.00002 -0.00013 0.00006 -0.00007 2.06577 R14 2.85329 0.00002 -0.00006 0.00019 0.00014 2.85343 R15 2.99139 -0.00004 -0.00036 -0.00020 -0.00055 2.99084 R16 2.05359 0.00000 0.00001 0.00001 0.00002 2.05361 R17 2.06584 -0.00002 -0.00013 0.00006 -0.00007 2.06577 R18 2.06995 -0.00002 -0.00009 -0.00001 -0.00010 2.06985 R19 1.84459 -0.00006 -0.00013 -0.00002 -0.00014 1.84444 R20 1.84459 -0.00006 -0.00013 -0.00002 -0.00014 1.84444 R21 2.06530 -0.00003 -0.00014 0.00004 -0.00010 2.06520 R22 2.06530 -0.00003 -0.00014 0.00004 -0.00010 2.06520 R23 2.06768 0.00001 0.00006 -0.00004 0.00002 2.06770 A1 1.95997 0.00001 0.00009 0.00001 0.00009 1.96007 A2 1.90652 0.00000 -0.00002 0.00003 0.00001 1.90653 A3 1.92296 0.00000 0.00020 -0.00002 0.00018 1.92314 A4 1.91717 -0.00001 -0.00007 -0.00002 -0.00009 1.91708 A5 1.89666 -0.00001 -0.00035 0.00012 -0.00023 1.89643 A6 1.85778 0.00000 0.00015 -0.00012 0.00003 1.85780 A7 1.92048 0.00000 -0.00017 0.00012 -0.00005 1.92043 A8 1.88049 0.00000 0.00012 0.00003 0.00015 1.88064 A9 1.94622 0.00000 0.00004 -0.00007 -0.00003 1.94620 A10 1.88049 0.00000 0.00012 0.00003 0.00015 1.88064 A11 1.94622 0.00000 0.00004 -0.00007 -0.00003 1.94620 A12 1.88721 -0.00001 -0.00014 -0.00004 -0.00018 1.88703 A13 1.95997 0.00001 0.00009 0.00001 0.00009 1.96007 A14 1.90652 0.00000 -0.00002 0.00003 0.00001 1.90653 A15 1.92296 0.00000 0.00020 -0.00002 0.00018 1.92314 A16 1.91717 -0.00001 -0.00007 -0.00002 -0.00009 1.91708 A17 1.89666 -0.00001 -0.00035 0.00012 -0.00023 1.89643 A18 1.85778 0.00000 0.00015 -0.00012 0.00003 1.85780 A19 1.98222 -0.00000 -0.00007 0.00002 -0.00005 1.98217 A20 1.92185 -0.00000 -0.00003 -0.00008 -0.00011 1.92174 A21 1.95180 -0.00001 -0.00028 -0.00000 -0.00028 1.95152 A22 1.82740 0.00000 0.00002 -0.00002 -0.00000 1.82739 A23 1.92821 0.00001 0.00010 0.00008 0.00018 1.92839 A24 1.84315 0.00001 0.00030 0.00000 0.00030 1.84346 A25 2.00634 -0.00002 -0.00027 -0.00005 -0.00033 2.00601 A26 1.84555 0.00001 0.00018 0.00000 0.00018 1.84573 A27 1.97300 0.00001 -0.00000 0.00003 0.00001 1.97301 A28 1.84555 0.00001 0.00018 0.00000 0.00018 1.84573 A29 1.97300 0.00001 -0.00000 0.00003 0.00001 1.97301 A30 1.79709 -0.00001 0.00003 -0.00001 0.00003 1.79712 A31 1.98222 -0.00000 -0.00007 0.00002 -0.00005 1.98217 A32 1.95180 -0.00001 -0.00028 -0.00000 -0.00028 1.95152 A33 1.92185 -0.00000 -0.00003 -0.00008 -0.00011 1.92174 A34 1.92821 0.00001 0.00010 0.00008 0.00018 1.92839 A35 1.82740 0.00000 0.00002 -0.00002 -0.00000 1.82739 A36 1.84315 0.00001 0.00030 0.00000 0.00030 1.84346 A37 1.95817 -0.00003 -0.00022 0.00006 -0.00014 1.95803 A38 1.95817 -0.00003 -0.00022 0.00006 -0.00014 1.95803 A39 1.88267 0.00003 0.00042 -0.00007 0.00037 1.88303 A40 1.93928 -0.00001 -0.00001 -0.00009 -0.00010 1.93919 A41 1.93928 -0.00001 -0.00001 -0.00009 -0.00010 1.93919 A42 1.93584 -0.00001 -0.00011 0.00002 -0.00009 1.93575 A43 1.88337 0.00001 0.00005 0.00004 0.00010 1.88347 A44 1.88183 0.00001 0.00004 0.00006 0.00010 1.88193 A45 1.88183 0.00001 0.00004 0.00006 0.00010 1.88193 D1 -0.96671 -0.00000 0.00004 0.00009 0.00013 -0.96657 D2 1.07904 0.00000 0.00016 0.00020 0.00036 1.07941 D3 -3.13579 -0.00000 0.00009 0.00013 0.00022 -3.13557 D4 1.16472 -0.00000 0.00000 0.00009 0.00009 1.16481 D5 -3.07272 0.00000 0.00012 0.00020 0.00032 -3.07239 D6 -1.00437 -0.00000 0.00004 0.00013 0.00018 -1.00419 D7 -3.08356 0.00001 0.00029 -0.00005 0.00023 -3.08333 D8 -1.03781 0.00001 0.00041 0.00006 0.00047 -1.03735 D9 1.03053 0.00001 0.00033 -0.00001 0.00032 1.03086 D10 0.88337 0.00001 0.00033 -0.00006 0.00027 0.88364 D11 3.08024 0.00000 0.00019 0.00006 0.00024 3.08048 D12 -1.15944 0.00001 0.00037 0.00001 0.00038 -1.15906 D13 -1.24200 0.00000 0.00035 -0.00009 0.00026 -1.24174 D14 0.95487 -0.00000 0.00020 0.00003 0.00023 0.95510 D15 2.99838 0.00000 0.00039 -0.00002 0.00037 2.99875 D16 3.01523 0.00001 0.00040 0.00000 0.00040 3.01563 D17 -1.07109 0.00001 0.00025 0.00012 0.00038 -1.07071 D18 0.97242 0.00001 0.00044 0.00007 0.00051 0.97294 D19 0.96671 0.00000 -0.00004 -0.00009 -0.00013 0.96657 D20 -1.16472 0.00000 -0.00000 -0.00009 -0.00009 -1.16481 D21 3.08356 -0.00001 -0.00029 0.00005 -0.00023 3.08333 D22 -1.07904 -0.00000 -0.00016 -0.00020 -0.00036 -1.07941 D23 3.07272 -0.00000 -0.00012 -0.00020 -0.00032 3.07239 D24 1.03781 -0.00001 -0.00041 -0.00006 -0.00047 1.03735 D25 3.13579 0.00000 -0.00009 -0.00013 -0.00022 3.13557 D26 1.00437 0.00000 -0.00004 -0.00013 -0.00018 1.00419 D27 -1.03053 -0.00001 -0.00033 0.00001 -0.00032 -1.03086 D28 -3.11294 0.00000 -0.00011 0.00006 -0.00005 -3.11298 D29 -1.01571 0.00000 -0.00005 -0.00000 -0.00006 -1.01576 D30 1.07727 0.00000 -0.00008 0.00003 -0.00005 1.07722 D31 1.01571 -0.00000 0.00005 0.00000 0.00006 1.01576 D32 3.11294 -0.00000 0.00011 -0.00006 0.00005 3.11298 D33 -1.07727 -0.00000 0.00008 -0.00003 0.00005 -1.07722 D34 -1.04861 0.00000 -0.00003 0.00003 0.00000 -1.04861 D35 1.04861 -0.00000 0.00003 -0.00003 -0.00000 1.04861 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.88337 -0.00001 -0.00033 0.00006 -0.00027 -0.88364 D38 1.15944 -0.00001 -0.00037 -0.00001 -0.00038 1.15906 D39 -3.08024 -0.00000 -0.00019 -0.00006 -0.00024 -3.08048 D40 1.24200 -0.00000 -0.00035 0.00009 -0.00026 1.24174 D41 -2.99838 -0.00000 -0.00039 0.00002 -0.00037 -2.99875 D42 -0.95487 0.00000 -0.00020 -0.00003 -0.00023 -0.95510 D43 -3.01523 -0.00001 -0.00040 -0.00000 -0.00040 -3.01563 D44 -0.97242 -0.00001 -0.00044 -0.00007 -0.00051 -0.97294 D45 1.07109 -0.00001 -0.00025 -0.00012 -0.00038 1.07071 D46 0.79017 0.00000 0.00048 -0.00001 0.00047 0.79064 D47 -1.23854 0.00000 0.00029 0.00002 0.00031 -1.23823 D48 3.09136 0.00000 0.00015 0.00001 0.00017 3.09152 D49 -1.30698 0.00001 0.00054 0.00010 0.00064 -1.30634 D50 2.94750 0.00001 0.00035 0.00012 0.00047 2.94797 D51 0.99421 0.00001 0.00021 0.00012 0.00033 0.99454 D52 2.99950 -0.00001 0.00014 0.00007 0.00021 2.99971 D53 0.97079 -0.00001 -0.00005 0.00009 0.00004 0.97084 D54 -0.98250 -0.00001 -0.00019 0.00009 -0.00010 -0.98260 D55 -0.79017 -0.00000 -0.00048 0.00001 -0.00047 -0.79064 D56 -2.99950 0.00001 -0.00014 -0.00007 -0.00021 -2.99971 D57 1.30698 -0.00001 -0.00054 -0.00010 -0.00064 1.30634 D58 1.23854 -0.00000 -0.00029 -0.00002 -0.00031 1.23823 D59 -0.97079 0.00001 0.00005 -0.00009 -0.00004 -0.97084 D60 -2.94750 -0.00001 -0.00035 -0.00012 -0.00047 -2.94797 D61 -3.09136 -0.00000 -0.00015 -0.00001 -0.00017 -3.09152 D62 0.98250 0.00001 0.00019 -0.00009 0.00010 0.98260 D63 -0.99421 -0.00001 -0.00021 -0.00012 -0.00033 -0.99454 D64 -3.13540 -0.00001 -0.00021 -0.00002 -0.00023 -3.13563 D65 -1.01262 -0.00001 0.00007 -0.00003 0.00004 -1.01259 D66 1.01262 0.00001 -0.00007 0.00003 -0.00004 1.01259 D67 3.13540 0.00001 0.00021 0.00002 0.00023 3.13563 D68 -1.06139 -0.00000 -0.00014 0.00000 -0.00013 -1.06152 D69 1.06139 0.00000 0.00014 -0.00000 0.00013 1.06152 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-8.203965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5331 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,18) 1.529 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R15 R(5,9) 1.583 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9761 -DE/DX = -0.0001 ! ! R20 R(9,11) 0.9761 -DE/DX = -0.0001 ! ! R21 R(18,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2982 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.2355 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.1774 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.8458 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.6707 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0356 -DE/DX = 0.0 ! ! A8 A(1,2,17) 107.7442 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.5103 -DE/DX = 0.0 ! ! A10 A(3,2,17) 107.7442 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.5103 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1291 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2982 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.2355 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.1774 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.8458 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6707 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.4428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5729 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.1139 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.8299 -DE/DX = 0.0 ! ! A22 A(5,4,13) 104.7022 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.478 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.6048 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.9547 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.742 -DE/DX = 0.0 ! ! A27 A(4,5,12) 113.0449 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.742 -DE/DX = 0.0 ! ! A29 A(6,5,12) 113.0449 -DE/DX = 0.0 ! ! A30 A(9,5,12) 102.9657 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5729 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.8299 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.1139 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.478 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7022 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.6048 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.1951 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.1951 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.8689 -DE/DX = 0.0 ! ! A40 A(2,18,19) 111.1128 -DE/DX = 0.0 ! ! A41 A(2,18,20) 111.1128 -DE/DX = 0.0 ! ! A42 A(2,18,21) 110.9153 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.9093 -DE/DX = 0.0 ! ! A44 A(19,18,21) 107.821 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3881 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 61.8247 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -179.6678 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.7336 -DE/DX = 0.0 ! ! D5 D(22,1,2,17) -176.0536 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -57.5461 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6752 -DE/DX = 0.0 ! ! D8 D(23,1,2,17) -59.4624 -DE/DX = 0.0 ! ! D9 D(23,1,2,18) 59.0451 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.6132 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.4845 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.4311 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.1612 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.7102 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.7946 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.76 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.3687 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.7157 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.3881 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.7336 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 176.6752 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -61.8247 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 176.0536 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 59.4624 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 179.6678 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.5461 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.0451 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) -178.3582 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -58.1958 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) 61.723 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) 58.1958 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 178.3582 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) -61.723 -DE/DX = 0.0 ! ! D34 D(17,2,18,19) -60.0812 -DE/DX = 0.0 ! ! D35 D(17,2,18,20) 60.0812 -DE/DX = 0.0 ! ! D36 D(17,2,18,21) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -50.6132 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) 66.4311 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -176.4845 -DE/DX = 0.0 ! ! D40 D(15,3,4,5) 71.1612 -DE/DX = 0.0 ! ! D41 D(15,3,4,13) -171.7946 -DE/DX = 0.0 ! ! D42 D(15,3,4,14) -54.7102 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -172.76 -DE/DX = 0.0 ! ! D44 D(16,3,4,13) -55.7157 -DE/DX = 0.0 ! ! D45 D(16,3,4,14) 61.3687 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 45.2733 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.963 -DE/DX = 0.0 ! ! D48 D(3,4,5,12) 177.1216 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -74.8844 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 168.8793 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) 56.9639 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 171.8587 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 55.6224 -DE/DX = 0.0 ! ! D54 D(14,4,5,12) -56.293 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -45.2733 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -171.8587 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 74.8844 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 70.963 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.6224 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.8793 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -177.1216 -DE/DX = 0.0 ! ! D62 D(12,5,6,7) 56.293 -DE/DX = 0.0 ! ! D63 D(12,5,6,8) -56.9639 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -179.6451 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -58.0191 -DE/DX = 0.0 ! ! D66 D(6,5,9,10) 58.0191 -DE/DX = 0.0 ! ! D67 D(6,5,9,11) 179.6451 -DE/DX = 0.0 ! ! D68 D(12,5,9,10) -60.813 -DE/DX = 0.0 ! ! D69 D(12,5,9,11) 60.813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021728 0.004814 -0.014944 2 6 0 0.005140 -0.001879 1.520885 3 6 0 1.442322 0.004814 2.062690 4 6 0 2.263485 1.179741 1.518996 5 6 0 2.206008 1.312320 0.016028 6 6 0 0.826321 1.179741 -0.582871 7 1 0 0.884917 1.142685 -1.673866 8 1 0 0.328518 2.126399 -0.346512 9 8 0 3.040811 0.094492 -0.554774 10 1 0 3.069816 0.092382 -1.530453 11 1 0 3.960523 0.092382 -0.227785 12 1 0 2.749963 2.176449 -0.355904 13 1 0 1.862610 2.126399 1.897113 14 1 0 3.301391 1.142685 1.860251 15 1 0 1.930039 -0.941135 1.803660 16 1 0 1.433462 0.059553 3.153806 17 1 0 -0.482535 0.923745 1.854336 18 6 0 -0.794659 -1.184660 2.067753 19 1 0 -0.826551 -1.166954 3.160053 20 1 0 -1.824092 -1.166954 1.701140 21 1 0 -0.346308 -2.134503 1.761190 22 1 0 0.440069 -0.941135 -0.375436 23 1 0 -0.998244 0.059553 -0.402590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535933 0.000000 3 C 2.516874 1.535933 0.000000 4 C 2.959545 2.548794 1.533090 0.000000 5 C 2.545901 2.972462 2.545901 1.509898 0.000000 6 C 1.533090 2.548794 2.959545 2.546229 1.509898 7 H 2.189033 3.505776 3.945541 3.477957 2.151697 8 H 2.169142 2.849791 3.397931 2.849627 2.078251 9 O 3.068277 3.678716 3.068277 2.466277 1.582977 10 H 3.405185 4.325713 3.945514 3.336414 2.150818 11 H 3.945514 4.325713 3.405185 2.667121 2.150818 12 H 3.503644 3.975110 3.503644 2.178380 1.086711 13 H 3.397931 2.849791 2.169142 1.095369 2.078251 14 H 3.945541 3.505776 2.189033 1.093195 2.151697 15 H 2.800677 2.160417 1.095346 2.165719 2.889610 16 H 3.469433 2.170325 1.092524 2.148572 3.465819 17 H 2.143110 1.098087 2.143110 2.778239 3.280035 18 C 2.533567 1.528959 2.533567 3.904328 4.410044 19 H 3.489015 2.176231 2.779395 4.212882 5.022759 20 H 2.779395 2.176231 3.489015 4.716826 5.022759 21 H 2.804778 2.174707 2.804778 4.225387 4.630388 22 H 1.095346 2.160417 2.800677 3.378141 2.889610 23 H 1.092524 2.170325 3.469433 3.947935 3.465819 6 7 8 9 10 6 C 0.000000 7 H 1.093195 0.000000 8 H 1.095369 1.743314 0.000000 9 O 2.466277 2.645554 3.395372 0.000000 10 H 2.667121 2.428474 3.612985 0.976113 0.000000 11 H 3.336414 3.557195 4.164467 0.976113 1.578069 12 H 2.178380 2.506808 2.421980 2.111560 2.413546 13 H 2.849627 3.830857 2.717957 3.395372 4.164467 14 H 3.477957 4.281276 3.830857 2.645554 3.557195 15 H 3.378141 4.186617 4.074048 2.805093 3.671997 16 H 3.947935 4.978000 4.212478 4.042073 4.961957 17 H 2.778239 3.790259 2.635889 4.348038 4.976661 18 C 3.904328 4.715635 4.248918 4.819202 5.432504 19 H 4.716826 5.624084 4.947358 5.508873 6.226432 20 H 4.212882 4.905489 4.435400 5.508873 5.998288 21 H 4.225387 4.904638 4.801362 4.669549 5.240595 22 H 2.165719 2.495218 3.069698 2.805093 3.052506 23 H 2.148572 2.517064 2.456683 4.042073 4.221643 11 12 13 14 15 11 H 0.000000 12 H 2.413546 0.000000 13 H 3.612985 2.421980 0.000000 14 H 2.428474 2.506808 1.743314 0.000000 15 H 3.052506 3.880119 3.069698 2.495218 0.000000 16 H 4.221643 4.304937 2.456683 2.517064 1.752387 17 H 4.976661 4.111383 2.635889 3.790259 3.049730 18 C 5.432504 5.453028 4.248918 4.715635 2.748278 19 H 5.998288 6.027583 4.435400 4.905489 3.080517 20 H 6.226432 6.027583 4.947358 5.624084 3.762314 21 H 5.240595 5.714306 4.801362 4.904638 2.570542 22 H 3.671997 3.880119 4.074048 4.186617 2.639786 23 H 4.961957 4.304937 4.212478 4.978000 3.800494 16 17 18 19 20 16 H 0.000000 17 H 2.471132 0.000000 18 C 2.773464 2.142041 0.000000 19 H 2.571385 2.488828 1.092909 0.000000 20 H 3.771766 2.488828 1.092909 1.767347 0.000000 21 H 3.149737 3.062697 1.094167 1.767372 1.767372 22 H 3.800494 3.049730 2.748278 3.762314 3.080517 23 H 4.308265 2.471132 2.773464 3.771766 2.571385 21 22 23 21 H 0.000000 22 H 2.570542 0.000000 23 H 3.149737 1.752387 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212864 0.559882 1.258437 2 6 0 -0.883437 1.130636 -0.000000 3 6 0 -0.212864 0.559882 -1.258437 4 6 0 -0.212864 -0.973138 -1.273115 5 6 0 0.315772 -1.589186 0.000000 6 6 0 -0.212864 -0.973138 1.273115 7 1 0 0.319959 -1.371358 2.140638 8 1 0 -1.238134 -1.349016 1.358979 9 8 0 1.873109 -1.305427 0.000000 10 1 0 2.314879 -1.672931 0.789035 11 1 0 2.314879 -1.672931 -0.789035 12 1 0 0.265732 -2.674743 0.000000 13 1 0 -1.238134 -1.349016 -1.358979 14 1 0 0.319959 -1.371358 -2.140638 15 1 0 0.815375 0.932347 -1.319893 16 1 0 -0.725632 0.918221 -2.154132 17 1 0 -1.930787 0.800709 -0.000000 18 6 0 -0.866249 2.659498 -0.000000 19 1 0 -1.370313 3.058862 -0.883674 20 1 0 -1.370313 3.058862 0.883674 21 1 0 0.160149 3.038587 -0.000000 22 1 0 0.815375 0.932347 1.319893 23 1 0 -0.725632 0.918221 2.154132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2227557 1.4753578 1.2734724 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.28188 -10.28715 -10.19686 -10.19685 -10.17986 Alpha occ. eigenvalues -- -10.17638 -10.17636 -10.15935 -1.17072 -0.86996 Alpha occ. eigenvalues -- -0.79702 -0.77428 -0.70052 -0.67485 -0.63445 Alpha occ. eigenvalues -- -0.63307 -0.59032 -0.54721 -0.51821 -0.46536 Alpha occ. eigenvalues -- -0.46058 -0.45675 -0.43852 -0.43069 -0.40965 Alpha occ. eigenvalues -- -0.39887 -0.37867 -0.37663 -0.36493 -0.33289 Alpha occ. eigenvalues -- -0.32674 -0.32330 Alpha virt. eigenvalues -- -0.03565 0.00796 0.00927 0.01681 0.01809 Alpha virt. eigenvalues -- 0.03500 0.03605 0.04781 0.04958 0.05787 Alpha virt. eigenvalues -- 0.06408 0.07137 0.08032 0.08372 0.09386 Alpha virt. eigenvalues -- 0.09829 0.09923 0.11131 0.11715 0.12761 Alpha virt. eigenvalues -- 0.13486 0.13551 0.14532 0.14897 0.15725 Alpha virt. eigenvalues -- 0.15873 0.16734 0.16794 0.17789 0.18285 Alpha virt. eigenvalues -- 0.18635 0.18857 0.19095 0.19660 0.20931 Alpha virt. eigenvalues -- 0.21105 0.21251 0.22483 0.22614 0.24499 Alpha virt. eigenvalues -- 0.24570 0.24804 0.25678 0.26122 0.26761 Alpha virt. eigenvalues -- 0.28381 0.28838 0.29102 0.29833 0.30382 Alpha virt. eigenvalues -- 0.30655 0.31645 0.32236 0.33349 0.37602 Alpha virt. eigenvalues -- 0.39154 0.40214 0.41157 0.43553 0.44376 Alpha virt. eigenvalues -- 0.45205 0.46498 0.47572 0.50234 0.51327 Alpha virt. eigenvalues -- 0.51900 0.52735 0.53483 0.54542 0.55604 Alpha virt. eigenvalues -- 0.56547 0.56834 0.57595 0.58723 0.61213 Alpha virt. eigenvalues -- 0.61796 0.62224 0.63245 0.63990 0.64671 Alpha virt. eigenvalues -- 0.66409 0.67468 0.67832 0.68699 0.70117 Alpha virt. eigenvalues -- 0.70508 0.70894 0.72267 0.73425 0.74739 Alpha virt. eigenvalues -- 0.75175 0.75605 0.78937 0.81360 0.83509 Alpha virt. eigenvalues -- 0.83883 0.86881 0.87054 0.89843 0.91437 Alpha virt. eigenvalues -- 0.94484 0.94992 0.95818 0.96719 0.98673 Alpha virt. eigenvalues -- 0.99624 1.00756 1.04758 1.07906 1.09497 Alpha virt. eigenvalues -- 1.10174 1.12031 1.13823 1.18173 1.19890 Alpha virt. eigenvalues -- 1.21948 1.23872 1.24653 1.24776 1.26388 Alpha virt. eigenvalues -- 1.30159 1.30407 1.31908 1.33343 1.33644 Alpha virt. eigenvalues -- 1.34026 1.34449 1.36199 1.37007 1.37879 Alpha virt. eigenvalues -- 1.40782 1.41276 1.43280 1.45279 1.47270 Alpha virt. eigenvalues -- 1.49310 1.49705 1.53142 1.56840 1.59760 Alpha virt. eigenvalues -- 1.61334 1.68071 1.72175 1.72609 1.75886 Alpha virt. eigenvalues -- 1.76003 1.79727 1.81876 1.84921 1.85791 Alpha virt. eigenvalues -- 1.91707 1.93510 1.94366 1.97495 2.00578 Alpha virt. eigenvalues -- 2.01881 2.03823 2.05644 2.08594 2.10573 Alpha virt. eigenvalues -- 2.14023 2.16934 2.19461 2.20185 2.21357 Alpha virt. eigenvalues -- 2.22524 2.26030 2.27029 2.30117 2.32395 Alpha virt. eigenvalues -- 2.32994 2.33769 2.35181 2.36142 2.38780 Alpha virt. eigenvalues -- 2.40802 2.40969 2.44046 2.45414 2.47550 Alpha virt. eigenvalues -- 2.51015 2.53357 2.54126 2.55122 2.59042 Alpha virt. eigenvalues -- 2.60156 2.66495 2.67757 2.69096 2.73502 Alpha virt. eigenvalues -- 2.75334 2.78961 2.79579 2.82231 2.82805 Alpha virt. eigenvalues -- 2.85307 2.85976 2.87265 2.88511 2.91027 Alpha virt. eigenvalues -- 2.92279 2.97312 2.98586 3.03960 3.06035 Alpha virt. eigenvalues -- 3.12486 3.22961 3.26930 3.27376 3.28582 Alpha virt. eigenvalues -- 3.31612 3.33164 3.35683 3.35900 3.40077 Alpha virt. eigenvalues -- 3.42700 3.44316 3.44872 3.45851 3.47084 Alpha virt. eigenvalues -- 3.51745 3.51836 3.53354 3.55072 3.57602 Alpha virt. eigenvalues -- 3.58350 3.59581 3.59852 3.63690 3.64878 Alpha virt. eigenvalues -- 3.66141 3.68972 3.69275 3.71867 3.73632 Alpha virt. eigenvalues -- 3.76217 3.78824 3.81650 3.81662 3.85175 Alpha virt. eigenvalues -- 3.91636 3.95467 3.98123 4.05976 4.10386 Alpha virt. eigenvalues -- 4.21743 4.22546 4.25672 4.25816 4.27481 Alpha virt. eigenvalues -- 4.28209 4.37889 4.38854 4.41500 4.51119 Alpha virt. eigenvalues -- 4.53847 4.57426 4.59559 5.02911 5.46853 Alpha virt. eigenvalues -- 5.73815 6.87669 6.94785 6.97358 7.12816 Alpha virt. eigenvalues -- 7.18393 23.81504 23.89536 23.92952 23.97518 Alpha virt. eigenvalues -- 24.00128 24.01074 24.12586 49.84780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693157 -0.104651 -0.080753 0.035948 0.130742 -0.239798 2 C -0.104651 5.521414 -0.104651 0.182048 -0.191180 0.182048 3 C -0.080753 -0.104651 5.693157 -0.239798 0.130742 0.035948 4 C 0.035948 0.182048 -0.239798 5.850703 0.092876 -0.016006 5 C 0.130742 -0.191180 0.130742 0.092876 4.962349 0.092876 6 C -0.239798 0.182048 0.035948 -0.016006 0.092876 5.850703 7 H -0.025961 -0.000122 -0.005053 0.007453 -0.008319 0.381839 8 H -0.076684 -0.001125 0.009431 -0.006689 -0.057753 0.478290 9 O -0.003286 -0.035924 -0.003286 0.004149 0.080483 0.004149 10 H -0.015652 -0.001935 0.016468 -0.022809 0.024999 0.010823 11 H 0.016468 -0.001935 -0.015652 0.010823 0.024999 -0.022809 12 H 0.001417 -0.000829 0.001417 -0.026795 0.434148 -0.026795 13 H 0.009431 -0.001125 -0.076684 0.478290 -0.057753 -0.006689 14 H -0.005053 -0.000122 -0.025961 0.381839 -0.008319 0.007453 15 H -0.017911 -0.053487 0.477590 -0.078951 0.013008 0.002112 16 H 0.022982 -0.054361 0.412781 -0.013073 0.007412 -0.004147 17 H -0.038425 0.417398 -0.038425 -0.034615 0.032885 -0.034615 18 C 0.045004 0.022124 0.045004 -0.128401 0.055619 -0.128401 19 H 0.025476 -0.039074 -0.019598 0.001613 -0.000177 0.000008 20 H -0.019598 -0.039074 0.025476 0.000008 -0.000177 0.001613 21 H -0.020250 -0.027187 -0.020250 -0.006489 0.002925 -0.006489 22 H 0.477590 -0.053487 -0.017911 0.002112 0.013008 -0.078951 23 H 0.412781 -0.054361 0.022982 -0.004147 0.007412 -0.013073 7 8 9 10 11 12 1 C -0.025961 -0.076684 -0.003286 -0.015652 0.016468 0.001417 2 C -0.000122 -0.001125 -0.035924 -0.001935 -0.001935 -0.000829 3 C -0.005053 0.009431 -0.003286 0.016468 -0.015652 0.001417 4 C 0.007453 -0.006689 0.004149 -0.022809 0.010823 -0.026795 5 C -0.008319 -0.057753 0.080483 0.024999 0.024999 0.434148 6 C 0.381839 0.478290 0.004149 0.010823 -0.022809 -0.026795 7 H 0.535563 -0.023681 -0.005480 0.001957 0.000953 -0.005236 8 H -0.023681 0.505847 0.006212 -0.000436 -0.000251 -0.004833 9 O -0.005480 0.006212 7.562134 0.317321 0.317321 -0.033071 10 H 0.001957 -0.000436 0.317321 0.315140 -0.016178 -0.001630 11 H 0.000953 -0.000251 0.317321 -0.016178 0.315140 -0.001630 12 H -0.005236 -0.004833 -0.033071 -0.001630 -0.001630 0.496629 13 H 0.000021 -0.001998 0.006212 -0.000251 -0.000436 -0.004833 14 H -0.000254 0.000021 -0.005480 0.000953 0.001957 -0.005236 15 H -0.000024 -0.000278 0.002927 -0.000128 -0.000030 -0.000315 16 H 0.000111 -0.000013 -0.000980 0.000022 0.000046 -0.000161 17 H 0.000084 0.001345 -0.000260 0.000029 0.000029 -0.000301 18 C -0.001290 -0.000258 -0.001812 0.000766 0.000766 -0.000220 19 H 0.000015 -0.000009 0.000013 0.000000 -0.000001 -0.000003 20 H -0.000019 0.000014 0.000013 -0.000001 0.000000 -0.000003 21 H 0.000031 0.000012 -0.000060 0.000014 0.000014 -0.000005 22 H -0.005359 0.005972 0.002927 -0.000030 -0.000128 -0.000315 23 H -0.004520 -0.007144 -0.000980 0.000046 0.000022 -0.000161 13 14 15 16 17 18 1 C 0.009431 -0.005053 -0.017911 0.022982 -0.038425 0.045004 2 C -0.001125 -0.000122 -0.053487 -0.054361 0.417398 0.022124 3 C -0.076684 -0.025961 0.477590 0.412781 -0.038425 0.045004 4 C 0.478290 0.381839 -0.078951 -0.013073 -0.034615 -0.128401 5 C -0.057753 -0.008319 0.013008 0.007412 0.032885 0.055619 6 C -0.006689 0.007453 0.002112 -0.004147 -0.034615 -0.128401 7 H 0.000021 -0.000254 -0.000024 0.000111 0.000084 -0.001290 8 H -0.001998 0.000021 -0.000278 -0.000013 0.001345 -0.000258 9 O 0.006212 -0.005480 0.002927 -0.000980 -0.000260 -0.001812 10 H -0.000251 0.000953 -0.000128 0.000022 0.000029 0.000766 11 H -0.000436 0.001957 -0.000030 0.000046 0.000029 0.000766 12 H -0.004833 -0.005236 -0.000315 -0.000161 -0.000301 -0.000220 13 H 0.505847 -0.023681 0.005972 -0.007144 0.001345 -0.000258 14 H -0.023681 0.535563 -0.005359 -0.004520 0.000084 -0.001290 15 H 0.005972 -0.005359 0.551792 -0.035783 0.007264 0.001418 16 H -0.007144 -0.004520 -0.035783 0.570607 -0.007383 -0.012276 17 H 0.001345 0.000084 0.007264 -0.007383 0.616725 0.000537 18 C -0.000258 -0.001290 0.001418 -0.012276 0.000537 5.457602 19 H 0.000014 -0.000019 -0.000298 0.004352 -0.006973 0.405994 20 H -0.000009 0.000015 -0.000297 -0.000149 -0.006973 0.405994 21 H 0.000012 0.000031 0.003873 -0.000225 0.007748 0.446536 22 H -0.000278 -0.000024 0.000956 -0.000129 0.007264 0.001418 23 H -0.000013 0.000111 -0.000129 -0.000295 -0.007383 -0.012276 19 20 21 22 23 1 C 0.025476 -0.019598 -0.020250 0.477590 0.412781 2 C -0.039074 -0.039074 -0.027187 -0.053487 -0.054361 3 C -0.019598 0.025476 -0.020250 -0.017911 0.022982 4 C 0.001613 0.000008 -0.006489 0.002112 -0.004147 5 C -0.000177 -0.000177 0.002925 0.013008 0.007412 6 C 0.000008 0.001613 -0.006489 -0.078951 -0.013073 7 H 0.000015 -0.000019 0.000031 -0.005359 -0.004520 8 H -0.000009 0.000014 0.000012 0.005972 -0.007144 9 O 0.000013 0.000013 -0.000060 0.002927 -0.000980 10 H 0.000000 -0.000001 0.000014 -0.000030 0.000046 11 H -0.000001 0.000000 0.000014 -0.000128 0.000022 12 H -0.000003 -0.000003 -0.000005 -0.000315 -0.000161 13 H 0.000014 -0.000009 0.000012 -0.000278 -0.000013 14 H -0.000019 0.000015 0.000031 -0.000024 0.000111 15 H -0.000298 -0.000297 0.003873 0.000956 -0.000129 16 H 0.004352 -0.000149 -0.000225 -0.000129 -0.000295 17 H -0.006973 -0.006973 0.007748 0.007264 -0.007383 18 C 0.405994 0.405994 0.446536 0.001418 -0.012276 19 H 0.560416 -0.025671 -0.031969 -0.000297 -0.000149 20 H -0.025671 0.560416 -0.031969 -0.000298 0.004352 21 H -0.031969 -0.031969 0.549674 0.003873 -0.000225 22 H -0.000297 -0.000298 0.003873 0.551792 -0.035783 23 H -0.000149 0.004352 -0.000225 -0.035783 0.570607 Mulliken charges: 1 1 C -0.222973 2 C 0.439596 3 C -0.222973 4 C -0.470087 5 C 0.217195 6 C -0.470087 7 H 0.157291 8 H 0.174009 9 O -0.213240 10 H 0.370515 11 H 0.370515 12 H 0.178762 13 H 0.174009 14 H 0.157291 15 H 0.126079 16 H 0.122327 17 H 0.082614 18 C -0.602298 19 H 0.126335 20 H 0.126335 21 H 0.130378 22 H 0.126079 23 H 0.122327 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025433 2 C 0.522210 3 C 0.025433 4 C -0.138786 5 C 0.395958 6 C -0.138786 9 O 0.527789 18 C -0.219250 Electronic spatial extent (au): = 1068.9511 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8482 Y= -7.6589 Z= 0.0000 Tot= 9.6364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6086 YY= -35.7189 ZZ= -43.9674 XY= -12.5253 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8230 YY= 1.7128 ZZ= -6.5358 XY= -12.5253 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.5569 YYY= -44.5449 ZZZ= -0.0000 XYY= 26.8676 XXY= -35.9955 XXZ= 0.0000 XZZ= 9.8026 YZZ= -12.1330 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.8430 YYYY= -695.7513 ZZZZ= -352.5082 XXXY= 47.5118 XXXZ= -0.0000 YYYX= 80.2709 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -114.1701 XXZZ= -90.1575 YYZZ= -170.3471 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 23.2327 N-N= 4.241656343203D+02 E-N=-1.652202673249D+03 KE= 3.492480264093D+02 Symmetry A' KE= 2.617300758514D+02 Symmetry A" KE= 8.751795055785D+01 B after Tr= 0.001223 -0.003348 -0.000836 Rot= 0.999996 0.001561 0.000000 0.002282 Ang= 0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 C,2,B17,1,A16,6,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53593328 B2=1.53593328 B3=1.53309029 B4=1.50989817 B5=1.53309029 B6=1.09319538 B7=1.09536942 B8=1.58297699 B9=0.97611262 B10=0.97611262 B11=1.08671056 B12=1.09536942 B13=1.09319538 B14=1.09534639 B15=1.09252382 B16=1.09808665 B17=1.52895869 B18=1.09290924 B19=1.09290924 B20=1.09416698 B21=1.09534639 B22=1.09252382 A1=110.03564982 A2=112.29824723 A3=113.57285025 A4=112.29824723 A5=111.82988464 A6=110.11386636 A7=105.74196645 A8=112.19508018 A9=112.19508018 A10=113.04485112 A11=110.11386636 A12=111.82988464 A13=109.23549036 A14=110.17741967 A15=107.74419257 A16=111.51034116 A17=111.11283019 A18=111.11283019 A19=110.91526452 A20=109.23549036 A21=110.17741967 D1=55.38813082 D2=-50.61316382 D3=-55.38813082 D4=176.484529 D5=-66.43109335 D6=70.96298323 D7=58.01911268 D8=179.64513514 D9=-177.12164325 D10=66.43109335 D11=-176.484529 D12=-66.73355371 D13=176.67518382 D14=61.82468936 D15=-179.667815 D16=-178.35815508 D17=-58.19581531 D18=61.7230148 D19=66.73355371 D20=-176.67518382 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\ 05-Feb-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water ) Geom=Connectivity\\C7H15O(+1) protonated cis 4-methylcyclohexanol is omer 1\\1,1\C,0.0217275052,0.0048140924,-0.0149441589\C,0.0051399646,- 0.0018785557,1.5208849634\C,1.4423224713,0.0048140893,2.0626899855\C,2 .2634853311,1.1797413388,1.5189958024\C,2.2060078637,1.3123200978,0.01 60281709\C,0.8263212082,1.1797413419,-0.5828708972\H,0.8849170787,1.14 26845338,-1.6738656037\H,0.3285179234,2.1263987836,-0.3465115543\O,3.0 408114715,0.094492472,-0.5547738685\H,3.0698164265,0.0923822475,-1.530 4531769\H,3.9605233788,0.0923822455,-0.2277854773\H,2.7499627664,2.176 4492237,-0.3559042966\H,1.8626100892,2.1263987802,1.8971133636\H,3.301 3908086,1.1426845286,1.8602510517\H,1.9300387101,-0.9411350824,1.80365 95712\H,1.4334624092,0.0595532865,3.1538056616\H,-0.482534828,0.923744 6352,1.8543355664\C,-0.7946594186,-1.1846597542,2.067752648\H,-0.82655 1485,-1.1669535698,3.1600529662\H,-1.8240922904,-1.1669535676,1.701139 7031\H,-0.3463082609,-2.1345028162,1.7611898192\H,0.4400688108,-0.9411 350792,-0.375436097\H,-0.9982444958,0.0595532917,-0.4025896625\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-350.9307216\RMSD=6.304e-09\RMSF=3.41 3e-05\Dipole=3.0534325,0.8314247,-2.087803\Quadrupole=6.4931315,-6.941 4114,0.4482799,0.403824,-7.7622114,-0.2761171\PG=CS [SG(C3H3O1),X(C4H1 2)]\\@ The archive entry for this job was punched. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 1 hours 7 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 40.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:04:55 2021. 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-13362/566855/Gau-26775.chk" ------------------------------------------------------- C7H15O(+1) protonated cis 4-methylcyclohexanol isomer 1 ------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0217275052,0.0048140924,-0.0149441589 C,0,0.0051399646,-0.0018785557,1.5208849634 C,0,1.4423224713,0.0048140893,2.0626899855 C,0,2.2634853311,1.1797413388,1.5189958024 C,0,2.2060078637,1.3123200978,0.0160281709 C,0,0.8263212082,1.1797413419,-0.5828708972 H,0,0.8849170787,1.1426845338,-1.6738656037 H,0,0.3285179234,2.1263987836,-0.3465115543 O,0,3.0408114715,0.094492472,-0.5547738685 H,0,3.0698164265,0.0923822475,-1.5304531769 H,0,3.9605233788,0.0923822455,-0.2277854773 H,0,2.7499627664,2.1764492237,-0.3559042966 H,0,1.8626100892,2.1263987802,1.8971133636 H,0,3.3013908086,1.1426845286,1.8602510517 H,0,1.9300387101,-0.9411350824,1.8036595712 H,0,1.4334624092,0.0595532865,3.1538056616 H,0,-0.482534828,0.9237446352,1.8543355664 C,0,-0.7946594186,-1.1846597542,2.067752648 H,0,-0.826551485,-1.1669535698,3.1600529662 H,0,-1.8240922904,-1.1669535676,1.7011397031 H,0,-0.3463082609,-2.1345028162,1.7611898192 H,0,0.4400688108,-0.9411350792,-0.375436097 H,0,-0.9982444958,0.0595532917,-0.4025896625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5331 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0981 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.529 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5331 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0925 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5099 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.583 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9761 calculate D2E/DX2 analytically ! ! R20 R(9,11) 0.9761 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.2982 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.2355 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.1774 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.8458 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.6707 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.4428 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0356 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 107.7442 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 111.5103 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 107.7442 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 111.5103 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 108.1291 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2982 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.2355 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.1774 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 109.8458 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.6707 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.4428 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5729 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 110.1139 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 111.8299 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 104.7022 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.478 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 105.6048 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.9547 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 105.742 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 113.0449 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 105.742 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 113.0449 calculate D2E/DX2 analytically ! ! A30 A(9,5,12) 102.9657 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.5729 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.8299 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.1139 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.478 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 104.7022 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 105.6048 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 112.1951 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 112.1951 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 107.8689 calculate D2E/DX2 analytically ! ! A40 A(2,18,19) 111.1128 calculate D2E/DX2 analytically ! ! A41 A(2,18,20) 111.1128 calculate D2E/DX2 analytically ! ! A42 A(2,18,21) 110.9153 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 107.9093 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 107.821 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 107.821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.3881 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 61.8247 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -179.6678 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.7336 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,17) -176.0536 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,18) -57.5461 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.6752 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,17) -59.4624 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,18) 59.0451 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 50.6132 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.4845 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.4311 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -71.1612 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 54.7102 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 171.7946 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 172.76 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -61.3687 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 55.7157 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.3881 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -66.7336 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 176.6752 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -61.8247 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 176.0536 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 59.4624 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 179.6678 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 57.5461 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -59.0451 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,19) -178.3582 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,20) -58.1958 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,21) 61.723 calculate D2E/DX2 analytically ! ! D31 D(3,2,18,19) 58.1958 calculate D2E/DX2 analytically ! ! D32 D(3,2,18,20) 178.3582 calculate D2E/DX2 analytically ! ! D33 D(3,2,18,21) -61.723 calculate D2E/DX2 analytically ! ! D34 D(17,2,18,19) -60.0812 calculate D2E/DX2 analytically ! ! D35 D(17,2,18,20) 60.0812 calculate D2E/DX2 analytically ! ! D36 D(17,2,18,21) 180.0 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -50.6132 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,13) 66.4311 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,14) -176.4845 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,5) 71.1612 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,13) -171.7946 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,14) -54.7102 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,5) -172.76 calculate D2E/DX2 analytically ! ! D44 D(16,3,4,13) -55.7157 calculate D2E/DX2 analytically ! ! D45 D(16,3,4,14) 61.3687 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 45.2733 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -70.963 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,12) 177.1216 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -74.8844 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,9) 168.8793 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,12) 56.9639 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,6) 171.8587 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,9) 55.6224 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,12) -56.293 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -45.2733 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -171.8587 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 74.8844 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 70.963 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -55.6224 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -168.8793 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,1) -177.1216 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,7) 56.293 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,8) -56.9639 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) -179.6451 calculate D2E/DX2 analytically ! ! D65 D(4,5,9,11) -58.0191 calculate D2E/DX2 analytically ! ! D66 D(6,5,9,10) 58.0191 calculate D2E/DX2 analytically ! ! D67 D(6,5,9,11) 179.6451 calculate D2E/DX2 analytically ! ! D68 D(12,5,9,10) -60.813 calculate D2E/DX2 analytically ! ! D69 D(12,5,9,11) 60.813 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 0.021728 0.004814 -0.014944 2 6 0 0.005140 -0.001879 1.520885 3 6 0 1.442322 0.004814 2.062690 4 6 0 2.263485 1.179741 1.518996 5 6 0 2.206008 1.312320 0.016028 6 6 0 0.826321 1.179741 -0.582871 7 1 0 0.884917 1.142685 -1.673866 8 1 0 0.328518 2.126399 -0.346512 9 8 0 3.040811 0.094492 -0.554774 10 1 0 3.069816 0.092382 -1.530453 11 1 0 3.960523 0.092382 -0.227785 12 1 0 2.749963 2.176449 -0.355904 13 1 0 1.862610 2.126399 1.897113 14 1 0 3.301391 1.142685 1.860251 15 1 0 1.930039 -0.941135 1.803660 16 1 0 1.433462 0.059553 3.153806 17 1 0 -0.482535 0.923745 1.854336 18 6 0 -0.794659 -1.184660 2.067753 19 1 0 -0.826551 -1.166954 3.160053 20 1 0 -1.824092 -1.166954 1.701140 21 1 0 -0.346308 -2.134503 1.761190 22 1 0 0.440069 -0.941135 -0.375436 23 1 0 -0.998244 0.059553 -0.402590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535933 0.000000 3 C 2.516874 1.535933 0.000000 4 C 2.959545 2.548794 1.533090 0.000000 5 C 2.545901 2.972462 2.545901 1.509898 0.000000 6 C 1.533090 2.548794 2.959545 2.546229 1.509898 7 H 2.189033 3.505776 3.945541 3.477957 2.151697 8 H 2.169142 2.849791 3.397931 2.849627 2.078251 9 O 3.068277 3.678716 3.068277 2.466277 1.582977 10 H 3.405185 4.325713 3.945514 3.336414 2.150818 11 H 3.945514 4.325713 3.405185 2.667121 2.150818 12 H 3.503644 3.975110 3.503644 2.178380 1.086711 13 H 3.397931 2.849791 2.169142 1.095369 2.078251 14 H 3.945541 3.505776 2.189033 1.093195 2.151697 15 H 2.800677 2.160417 1.095346 2.165719 2.889610 16 H 3.469433 2.170325 1.092524 2.148572 3.465819 17 H 2.143110 1.098087 2.143110 2.778239 3.280035 18 C 2.533567 1.528959 2.533567 3.904328 4.410044 19 H 3.489015 2.176231 2.779395 4.212882 5.022759 20 H 2.779395 2.176231 3.489015 4.716826 5.022759 21 H 2.804778 2.174707 2.804778 4.225387 4.630388 22 H 1.095346 2.160417 2.800677 3.378141 2.889610 23 H 1.092524 2.170325 3.469433 3.947935 3.465819 6 7 8 9 10 6 C 0.000000 7 H 1.093195 0.000000 8 H 1.095369 1.743314 0.000000 9 O 2.466277 2.645554 3.395372 0.000000 10 H 2.667121 2.428474 3.612985 0.976113 0.000000 11 H 3.336414 3.557195 4.164467 0.976113 1.578069 12 H 2.178380 2.506808 2.421980 2.111560 2.413546 13 H 2.849627 3.830857 2.717957 3.395372 4.164467 14 H 3.477957 4.281276 3.830857 2.645554 3.557195 15 H 3.378141 4.186617 4.074048 2.805093 3.671997 16 H 3.947935 4.978000 4.212478 4.042073 4.961957 17 H 2.778239 3.790259 2.635889 4.348038 4.976661 18 C 3.904328 4.715635 4.248918 4.819202 5.432504 19 H 4.716826 5.624084 4.947358 5.508873 6.226432 20 H 4.212882 4.905489 4.435400 5.508873 5.998288 21 H 4.225387 4.904638 4.801362 4.669549 5.240595 22 H 2.165719 2.495218 3.069698 2.805093 3.052506 23 H 2.148572 2.517064 2.456683 4.042073 4.221643 11 12 13 14 15 11 H 0.000000 12 H 2.413546 0.000000 13 H 3.612985 2.421980 0.000000 14 H 2.428474 2.506808 1.743314 0.000000 15 H 3.052506 3.880119 3.069698 2.495218 0.000000 16 H 4.221643 4.304937 2.456683 2.517064 1.752387 17 H 4.976661 4.111383 2.635889 3.790259 3.049730 18 C 5.432504 5.453028 4.248918 4.715635 2.748278 19 H 5.998288 6.027583 4.435400 4.905489 3.080517 20 H 6.226432 6.027583 4.947358 5.624084 3.762314 21 H 5.240595 5.714306 4.801362 4.904638 2.570542 22 H 3.671997 3.880119 4.074048 4.186617 2.639786 23 H 4.961957 4.304937 4.212478 4.978000 3.800494 16 17 18 19 20 16 H 0.000000 17 H 2.471132 0.000000 18 C 2.773464 2.142041 0.000000 19 H 2.571385 2.488828 1.092909 0.000000 20 H 3.771766 2.488828 1.092909 1.767347 0.000000 21 H 3.149737 3.062697 1.094167 1.767372 1.767372 22 H 3.800494 3.049730 2.748278 3.762314 3.080517 23 H 4.308265 2.471132 2.773464 3.771766 2.571385 21 22 23 21 H 0.000000 22 H 2.570542 0.000000 23 H 3.149737 1.752387 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212864 0.559882 1.258437 2 6 0 -0.883437 1.130636 0.000000 3 6 0 -0.212864 0.559882 -1.258437 4 6 0 -0.212864 -0.973138 -1.273115 5 6 0 0.315772 -1.589186 0.000000 6 6 0 -0.212864 -0.973138 1.273115 7 1 0 0.319959 -1.371358 2.140638 8 1 0 -1.238134 -1.349016 1.358979 9 8 0 1.873109 -1.305427 0.000000 10 1 0 2.314879 -1.672931 0.789035 11 1 0 2.314879 -1.672931 -0.789035 12 1 0 0.265732 -2.674743 0.000000 13 1 0 -1.238134 -1.349016 -1.358979 14 1 0 0.319959 -1.371358 -2.140638 15 1 0 0.815375 0.932347 -1.319893 16 1 0 -0.725632 0.918221 -2.154132 17 1 0 -1.930787 0.800709 0.000000 18 6 0 -0.866249 2.659498 0.000000 19 1 0 -1.370313 3.058862 -0.883674 20 1 0 -1.370313 3.058862 0.883674 21 1 0 0.160149 3.038587 0.000000 22 1 0 0.815375 0.932347 1.319893 23 1 0 -0.725632 0.918221 2.154132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2227557 1.4753578 1.2734724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.1656343203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 9.54D-06 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566855/Gau-26775.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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. Inv3: Mode=1 IEnd= 6858432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1126 659. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1380 331. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930721556 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.74383958D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.83D-14 2.08D-09 XBig12= 5.34D+01 1.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.83D-14 2.08D-09 XBig12= 3.18D+00 2.20D-01. 48 vectors produced by pass 2 Test12= 1.83D-14 2.08D-09 XBig12= 5.67D-02 2.78D-02. 48 vectors produced by pass 3 Test12= 1.83D-14 2.08D-09 XBig12= 1.85D-04 1.73D-03. 48 vectors produced by pass 4 Test12= 1.83D-14 2.08D-09 XBig12= 5.12D-07 7.58D-05. 39 vectors produced by pass 5 Test12= 1.83D-14 2.08D-09 XBig12= 9.66D-10 3.20D-06. 10 vectors produced by pass 6 Test12= 1.83D-14 2.08D-09 XBig12= 1.17D-12 1.16D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 2.08D-09 XBig12= 1.65D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 292 with 48 vectors. Isotropic polarizability for W= 0.000000 107.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.28188 -10.28715 -10.19686 -10.19685 -10.17986 Alpha occ. eigenvalues -- -10.17638 -10.17636 -10.15935 -1.17072 -0.86996 Alpha occ. eigenvalues -- -0.79702 -0.77428 -0.70052 -0.67485 -0.63445 Alpha occ. eigenvalues -- -0.63307 -0.59032 -0.54721 -0.51821 -0.46536 Alpha occ. eigenvalues -- -0.46058 -0.45675 -0.43852 -0.43069 -0.40965 Alpha occ. eigenvalues -- -0.39887 -0.37867 -0.37663 -0.36493 -0.33289 Alpha occ. eigenvalues -- -0.32674 -0.32330 Alpha virt. eigenvalues -- -0.03565 0.00796 0.00927 0.01681 0.01809 Alpha virt. eigenvalues -- 0.03500 0.03605 0.04781 0.04958 0.05787 Alpha virt. eigenvalues -- 0.06408 0.07137 0.08032 0.08372 0.09386 Alpha virt. eigenvalues -- 0.09829 0.09923 0.11131 0.11715 0.12761 Alpha virt. eigenvalues -- 0.13486 0.13551 0.14532 0.14897 0.15725 Alpha virt. eigenvalues -- 0.15873 0.16734 0.16794 0.17789 0.18285 Alpha virt. eigenvalues -- 0.18635 0.18857 0.19095 0.19660 0.20931 Alpha virt. eigenvalues -- 0.21105 0.21251 0.22483 0.22614 0.24499 Alpha virt. eigenvalues -- 0.24570 0.24804 0.25678 0.26122 0.26761 Alpha virt. eigenvalues -- 0.28381 0.28838 0.29102 0.29833 0.30382 Alpha virt. eigenvalues -- 0.30655 0.31645 0.32236 0.33349 0.37602 Alpha virt. eigenvalues -- 0.39154 0.40214 0.41157 0.43553 0.44376 Alpha virt. eigenvalues -- 0.45205 0.46498 0.47572 0.50234 0.51327 Alpha virt. eigenvalues -- 0.51900 0.52735 0.53483 0.54542 0.55604 Alpha virt. eigenvalues -- 0.56547 0.56834 0.57595 0.58723 0.61213 Alpha virt. eigenvalues -- 0.61796 0.62224 0.63245 0.63990 0.64671 Alpha virt. eigenvalues -- 0.66409 0.67468 0.67832 0.68699 0.70117 Alpha virt. eigenvalues -- 0.70508 0.70894 0.72267 0.73425 0.74739 Alpha virt. eigenvalues -- 0.75175 0.75605 0.78937 0.81360 0.83509 Alpha virt. eigenvalues -- 0.83883 0.86881 0.87054 0.89843 0.91437 Alpha virt. eigenvalues -- 0.94484 0.94992 0.95818 0.96719 0.98673 Alpha virt. eigenvalues -- 0.99624 1.00756 1.04758 1.07906 1.09497 Alpha virt. eigenvalues -- 1.10174 1.12031 1.13823 1.18173 1.19890 Alpha virt. eigenvalues -- 1.21948 1.23872 1.24653 1.24776 1.26388 Alpha virt. eigenvalues -- 1.30159 1.30407 1.31908 1.33343 1.33644 Alpha virt. eigenvalues -- 1.34026 1.34449 1.36199 1.37007 1.37879 Alpha virt. eigenvalues -- 1.40782 1.41276 1.43280 1.45279 1.47270 Alpha virt. eigenvalues -- 1.49310 1.49705 1.53142 1.56840 1.59760 Alpha virt. eigenvalues -- 1.61334 1.68071 1.72175 1.72609 1.75886 Alpha virt. eigenvalues -- 1.76003 1.79727 1.81876 1.84921 1.85791 Alpha virt. eigenvalues -- 1.91707 1.93510 1.94366 1.97495 2.00578 Alpha virt. eigenvalues -- 2.01881 2.03823 2.05644 2.08594 2.10573 Alpha virt. eigenvalues -- 2.14023 2.16934 2.19461 2.20185 2.21357 Alpha virt. eigenvalues -- 2.22524 2.26030 2.27029 2.30117 2.32395 Alpha virt. eigenvalues -- 2.32994 2.33769 2.35181 2.36142 2.38780 Alpha virt. eigenvalues -- 2.40802 2.40969 2.44046 2.45414 2.47550 Alpha virt. eigenvalues -- 2.51015 2.53357 2.54126 2.55122 2.59042 Alpha virt. eigenvalues -- 2.60156 2.66495 2.67757 2.69096 2.73501 Alpha virt. eigenvalues -- 2.75334 2.78961 2.79579 2.82231 2.82805 Alpha virt. eigenvalues -- 2.85307 2.85976 2.87265 2.88511 2.91027 Alpha virt. eigenvalues -- 2.92279 2.97312 2.98586 3.03960 3.06035 Alpha virt. eigenvalues -- 3.12486 3.22961 3.26930 3.27376 3.28582 Alpha virt. eigenvalues -- 3.31612 3.33164 3.35683 3.35900 3.40077 Alpha virt. eigenvalues -- 3.42700 3.44316 3.44872 3.45851 3.47084 Alpha virt. eigenvalues -- 3.51745 3.51836 3.53353 3.55072 3.57602 Alpha virt. eigenvalues -- 3.58350 3.59581 3.59852 3.63690 3.64878 Alpha virt. eigenvalues -- 3.66141 3.68972 3.69275 3.71867 3.73632 Alpha virt. eigenvalues -- 3.76217 3.78824 3.81650 3.81662 3.85175 Alpha virt. eigenvalues -- 3.91636 3.95467 3.98123 4.05976 4.10386 Alpha virt. eigenvalues -- 4.21743 4.22546 4.25672 4.25816 4.27481 Alpha virt. eigenvalues -- 4.28209 4.37889 4.38854 4.41500 4.51119 Alpha virt. eigenvalues -- 4.53847 4.57426 4.59559 5.02911 5.46853 Alpha virt. eigenvalues -- 5.73815 6.87669 6.94785 6.97358 7.12816 Alpha virt. eigenvalues -- 7.18393 23.81504 23.89536 23.92952 23.97518 Alpha virt. eigenvalues -- 24.00128 24.01074 24.12586 49.84780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693158 -0.104651 -0.080753 0.035948 0.130742 -0.239798 2 C -0.104651 5.521415 -0.104651 0.182048 -0.191180 0.182048 3 C -0.080753 -0.104651 5.693158 -0.239798 0.130742 0.035948 4 C 0.035948 0.182048 -0.239798 5.850703 0.092876 -0.016006 5 C 0.130742 -0.191180 0.130742 0.092876 4.962350 0.092876 6 C -0.239798 0.182048 0.035948 -0.016006 0.092876 5.850703 7 H -0.025961 -0.000122 -0.005053 0.007453 -0.008319 0.381839 8 H -0.076684 -0.001125 0.009431 -0.006689 -0.057753 0.478290 9 O -0.003286 -0.035924 -0.003286 0.004149 0.080483 0.004149 10 H -0.015652 -0.001935 0.016468 -0.022809 0.024999 0.010823 11 H 0.016468 -0.001935 -0.015652 0.010823 0.024999 -0.022809 12 H 0.001417 -0.000829 0.001417 -0.026795 0.434148 -0.026795 13 H 0.009431 -0.001125 -0.076684 0.478290 -0.057753 -0.006689 14 H -0.005053 -0.000122 -0.025961 0.381839 -0.008319 0.007453 15 H -0.017911 -0.053487 0.477590 -0.078951 0.013008 0.002112 16 H 0.022982 -0.054361 0.412781 -0.013073 0.007412 -0.004147 17 H -0.038425 0.417398 -0.038425 -0.034615 0.032885 -0.034615 18 C 0.045004 0.022124 0.045004 -0.128401 0.055619 -0.128401 19 H 0.025476 -0.039074 -0.019598 0.001613 -0.000177 0.000008 20 H -0.019598 -0.039074 0.025476 0.000008 -0.000177 0.001613 21 H -0.020250 -0.027187 -0.020250 -0.006489 0.002925 -0.006489 22 H 0.477590 -0.053487 -0.017911 0.002112 0.013008 -0.078951 23 H 0.412781 -0.054361 0.022982 -0.004147 0.007412 -0.013073 7 8 9 10 11 12 1 C -0.025961 -0.076684 -0.003286 -0.015652 0.016468 0.001417 2 C -0.000122 -0.001125 -0.035924 -0.001935 -0.001935 -0.000829 3 C -0.005053 0.009431 -0.003286 0.016468 -0.015652 0.001417 4 C 0.007453 -0.006689 0.004149 -0.022809 0.010823 -0.026795 5 C -0.008319 -0.057753 0.080483 0.024999 0.024999 0.434148 6 C 0.381839 0.478290 0.004149 0.010823 -0.022809 -0.026795 7 H 0.535563 -0.023681 -0.005480 0.001957 0.000953 -0.005236 8 H -0.023681 0.505847 0.006212 -0.000436 -0.000251 -0.004833 9 O -0.005480 0.006212 7.562134 0.317321 0.317321 -0.033071 10 H 0.001957 -0.000436 0.317321 0.315139 -0.016178 -0.001630 11 H 0.000953 -0.000251 0.317321 -0.016178 0.315139 -0.001630 12 H -0.005236 -0.004833 -0.033071 -0.001630 -0.001630 0.496628 13 H 0.000021 -0.001998 0.006212 -0.000251 -0.000436 -0.004833 14 H -0.000254 0.000021 -0.005480 0.000953 0.001957 -0.005236 15 H -0.000024 -0.000278 0.002927 -0.000128 -0.000030 -0.000315 16 H 0.000111 -0.000013 -0.000980 0.000022 0.000046 -0.000161 17 H 0.000084 0.001345 -0.000260 0.000029 0.000029 -0.000301 18 C -0.001290 -0.000258 -0.001812 0.000766 0.000766 -0.000220 19 H 0.000015 -0.000009 0.000013 0.000000 -0.000001 -0.000003 20 H -0.000019 0.000014 0.000013 -0.000001 0.000000 -0.000003 21 H 0.000031 0.000012 -0.000060 0.000014 0.000014 -0.000005 22 H -0.005359 0.005972 0.002927 -0.000030 -0.000128 -0.000315 23 H -0.004520 -0.007144 -0.000980 0.000046 0.000022 -0.000161 13 14 15 16 17 18 1 C 0.009431 -0.005053 -0.017911 0.022982 -0.038425 0.045004 2 C -0.001125 -0.000122 -0.053487 -0.054361 0.417398 0.022124 3 C -0.076684 -0.025961 0.477590 0.412781 -0.038425 0.045004 4 C 0.478290 0.381839 -0.078951 -0.013073 -0.034615 -0.128401 5 C -0.057753 -0.008319 0.013008 0.007412 0.032885 0.055619 6 C -0.006689 0.007453 0.002112 -0.004147 -0.034615 -0.128401 7 H 0.000021 -0.000254 -0.000024 0.000111 0.000084 -0.001290 8 H -0.001998 0.000021 -0.000278 -0.000013 0.001345 -0.000258 9 O 0.006212 -0.005480 0.002927 -0.000980 -0.000260 -0.001812 10 H -0.000251 0.000953 -0.000128 0.000022 0.000029 0.000766 11 H -0.000436 0.001957 -0.000030 0.000046 0.000029 0.000766 12 H -0.004833 -0.005236 -0.000315 -0.000161 -0.000301 -0.000220 13 H 0.505847 -0.023681 0.005972 -0.007144 0.001345 -0.000258 14 H -0.023681 0.535563 -0.005359 -0.004520 0.000084 -0.001290 15 H 0.005972 -0.005359 0.551791 -0.035783 0.007264 0.001418 16 H -0.007144 -0.004520 -0.035783 0.570606 -0.007383 -0.012276 17 H 0.001345 0.000084 0.007264 -0.007383 0.616725 0.000537 18 C -0.000258 -0.001290 0.001418 -0.012276 0.000537 5.457602 19 H 0.000014 -0.000019 -0.000298 0.004352 -0.006973 0.405994 20 H -0.000009 0.000015 -0.000297 -0.000149 -0.006973 0.405994 21 H 0.000012 0.000031 0.003873 -0.000225 0.007748 0.446536 22 H -0.000278 -0.000024 0.000956 -0.000129 0.007264 0.001418 23 H -0.000013 0.000111 -0.000129 -0.000295 -0.007383 -0.012276 19 20 21 22 23 1 C 0.025476 -0.019598 -0.020250 0.477590 0.412781 2 C -0.039074 -0.039074 -0.027187 -0.053487 -0.054361 3 C -0.019598 0.025476 -0.020250 -0.017911 0.022982 4 C 0.001613 0.000008 -0.006489 0.002112 -0.004147 5 C -0.000177 -0.000177 0.002925 0.013008 0.007412 6 C 0.000008 0.001613 -0.006489 -0.078951 -0.013073 7 H 0.000015 -0.000019 0.000031 -0.005359 -0.004520 8 H -0.000009 0.000014 0.000012 0.005972 -0.007144 9 O 0.000013 0.000013 -0.000060 0.002927 -0.000980 10 H 0.000000 -0.000001 0.000014 -0.000030 0.000046 11 H -0.000001 0.000000 0.000014 -0.000128 0.000022 12 H -0.000003 -0.000003 -0.000005 -0.000315 -0.000161 13 H 0.000014 -0.000009 0.000012 -0.000278 -0.000013 14 H -0.000019 0.000015 0.000031 -0.000024 0.000111 15 H -0.000298 -0.000297 0.003873 0.000956 -0.000129 16 H 0.004352 -0.000149 -0.000225 -0.000129 -0.000295 17 H -0.006973 -0.006973 0.007748 0.007264 -0.007383 18 C 0.405994 0.405994 0.446536 0.001418 -0.012276 19 H 0.560416 -0.025671 -0.031969 -0.000297 -0.000149 20 H -0.025671 0.560416 -0.031969 -0.000298 0.004352 21 H -0.031969 -0.031969 0.549674 0.003873 -0.000225 22 H -0.000297 -0.000298 0.003873 0.551791 -0.035783 23 H -0.000149 0.004352 -0.000225 -0.035783 0.570606 Mulliken charges: 1 1 C -0.222974 2 C 0.439596 3 C -0.222974 4 C -0.470086 5 C 0.217195 6 C -0.470086 7 H 0.157291 8 H 0.174009 9 O -0.213240 10 H 0.370515 11 H 0.370515 12 H 0.178762 13 H 0.174009 14 H 0.157291 15 H 0.126079 16 H 0.122328 17 H 0.082614 18 C -0.602297 19 H 0.126335 20 H 0.126335 21 H 0.130378 22 H 0.126079 23 H 0.122328 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025433 2 C 0.522209 3 C 0.025433 4 C -0.138786 5 C 0.395957 6 C -0.138786 9 O 0.527789 18 C -0.219250 APT charges: 1 1 C 0.107491 2 C 0.146840 3 C 0.107491 4 C 0.003809 5 C 0.766107 6 C 0.003809 7 H -0.026073 8 H 0.016108 9 O -0.711207 10 H 0.426177 11 H 0.426177 12 H -0.022123 13 H 0.016108 14 H -0.026073 15 H -0.038698 16 H -0.035461 17 H -0.076751 18 C 0.092452 19 H -0.035842 20 H -0.035842 21 H -0.030339 22 H -0.038698 23 H -0.035461 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033332 2 C 0.070089 3 C 0.033332 4 C -0.006156 5 C 0.743984 6 C -0.006156 9 O 0.141148 18 C -0.009572 Electronic spatial extent (au): = 1068.9511 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8482 Y= -7.6589 Z= -0.0000 Tot= 9.6364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6086 YY= -35.7188 ZZ= -43.9674 XY= -12.5253 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8230 YY= 1.7128 ZZ= -6.5358 XY= -12.5253 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.5569 YYY= -44.5449 ZZZ= -0.0000 XYY= 26.8676 XXY= -35.9955 XXZ= -0.0000 XZZ= 9.8026 YZZ= -12.1330 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.8430 YYYY= -695.7512 ZZZZ= -352.5081 XXXY= 47.5118 XXXZ= -0.0000 YYYX= 80.2708 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -114.1701 XXZZ= -90.1575 YYZZ= -170.3471 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 23.2327 N-N= 4.241656343203D+02 E-N=-1.652202682359D+03 KE= 3.492480282291D+02 Symmetry A' KE= 2.617300769864D+02 Symmetry A" KE= 8.751795124277D+01 Exact polarizability: 104.054 -4.286 111.313 -0.000 0.000 107.960 Approx polarizability: 116.932 -0.604 112.020 -0.000 0.000 114.375 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -10.6995 -1.2393 -0.0005 -0.0004 -0.0003 39.7861 Low frequencies --- 106.7464 183.5144 221.8893 Diagonal vibrational polarizability: 22.4216103 34.6080214 39.8732167 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 106.7448 183.2573 221.8869 Red. masses -- 3.3025 2.0244 2.8472 Frc consts -- 0.0222 0.0401 0.0826 IR Inten -- 9.7586 1.0549 5.0328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.02 0.15 -0.01 -0.06 0.18 -0.02 -0.01 2 6 0.01 -0.01 0.00 -0.00 0.00 0.03 0.14 -0.05 -0.00 3 6 -0.08 -0.08 -0.02 -0.15 0.01 -0.06 0.18 -0.02 0.01 4 6 -0.07 -0.08 0.01 0.05 0.01 -0.05 -0.06 -0.02 -0.01 5 6 0.03 -0.01 -0.00 0.00 0.00 -0.02 -0.08 -0.02 0.00 6 6 -0.07 -0.08 -0.01 -0.05 -0.01 -0.05 -0.06 -0.02 0.01 7 1 -0.11 -0.08 0.01 -0.15 -0.08 -0.02 -0.14 -0.11 0.01 8 1 -0.06 -0.11 -0.08 -0.10 0.12 -0.13 -0.12 0.14 -0.03 9 8 -0.02 0.27 0.00 0.00 -0.00 0.15 -0.12 0.15 -0.00 10 1 0.05 0.34 -0.00 -0.09 -0.06 0.17 -0.07 0.21 -0.00 11 1 0.05 0.34 0.00 0.09 0.06 0.17 -0.07 0.21 0.00 12 1 0.21 -0.02 -0.00 0.00 -0.00 -0.06 -0.00 -0.03 0.00 13 1 -0.06 -0.11 0.08 0.10 -0.12 -0.13 -0.12 0.14 0.03 14 1 -0.11 -0.08 -0.01 0.15 0.08 -0.02 -0.14 -0.11 -0.01 15 1 -0.08 -0.09 -0.10 -0.20 0.14 -0.24 0.23 -0.16 0.12 16 1 -0.13 -0.10 0.00 -0.33 -0.08 0.01 0.29 0.09 -0.01 17 1 -0.04 0.13 0.00 -0.00 0.00 0.16 0.18 -0.17 0.00 18 6 0.24 -0.02 -0.00 0.00 0.00 0.04 -0.11 -0.05 0.00 19 1 0.31 0.07 -0.00 -0.22 0.01 0.17 -0.19 -0.15 0.00 20 1 0.31 0.07 0.00 0.22 -0.01 0.17 -0.19 -0.15 -0.00 21 1 0.31 -0.19 -0.00 0.00 -0.00 -0.21 -0.19 0.15 0.00 22 1 -0.08 -0.09 0.10 0.20 -0.14 -0.24 0.23 -0.16 -0.12 23 1 -0.13 -0.10 -0.00 0.33 0.08 0.01 0.29 0.09 0.01 4 5 6 A" A" A" Frequencies -- 233.8930 235.7368 307.6775 Red. masses -- 1.0651 1.0748 2.2422 Frc consts -- 0.0343 0.0352 0.1251 IR Inten -- 45.3984 27.2226 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.04 0.01 -0.02 -0.04 0.03 -0.12 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.15 3 6 0.02 -0.00 0.01 -0.04 -0.01 -0.02 0.04 -0.03 -0.12 4 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 -0.05 0.02 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 6 6 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.04 0.05 0.02 7 1 -0.03 0.00 0.01 -0.03 0.00 0.01 0.13 0.16 0.02 8 1 -0.01 0.00 -0.03 -0.01 0.04 -0.02 0.07 -0.01 0.13 9 8 -0.00 0.00 -0.05 0.00 -0.00 -0.01 -0.00 0.00 0.03 10 1 -0.05 0.52 0.22 -0.05 0.37 0.19 0.01 -0.07 -0.00 11 1 0.05 -0.52 0.22 0.05 -0.37 0.19 -0.01 0.07 -0.00 12 1 0.00 -0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.07 13 1 0.01 -0.00 -0.03 0.01 -0.04 -0.02 -0.07 0.01 0.13 14 1 0.03 -0.00 0.01 0.03 -0.00 0.01 -0.13 -0.16 0.02 15 1 0.03 -0.02 0.05 -0.05 0.02 -0.08 0.06 -0.08 -0.11 16 1 0.06 0.02 0.00 -0.09 -0.03 -0.00 0.08 -0.08 -0.17 17 1 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 -0.21 18 6 -0.00 0.00 0.01 0.00 0.00 0.04 0.00 -0.00 0.21 19 1 -0.29 0.01 0.17 0.39 0.03 -0.16 -0.10 0.29 0.40 20 1 0.29 -0.01 0.17 -0.39 -0.03 -0.16 0.10 -0.29 0.40 21 1 -0.00 0.00 -0.32 0.00 -0.00 0.50 0.00 -0.00 0.23 22 1 -0.03 0.02 0.05 0.05 -0.02 -0.08 -0.06 0.08 -0.11 23 1 -0.06 -0.02 0.00 0.09 0.03 -0.00 -0.08 0.08 -0.17 7 8 9 A' A" A' Frequencies -- 384.4528 388.8169 421.2186 Red. masses -- 2.3461 2.0079 1.8213 Frc consts -- 0.2043 0.1788 0.1904 IR Inten -- 1.1183 4.9408 2.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.00 -0.06 -0.02 -0.02 -0.00 0.13 2 6 0.03 0.11 -0.00 0.00 0.00 -0.01 0.18 -0.01 0.00 3 6 0.00 -0.02 0.03 0.00 0.06 -0.02 -0.02 -0.00 -0.13 4 6 -0.10 -0.04 0.10 -0.13 0.07 -0.01 -0.01 0.00 -0.03 5 6 0.09 -0.06 0.00 0.00 -0.00 -0.09 -0.01 0.05 -0.00 6 6 -0.10 -0.04 -0.10 0.13 -0.07 -0.01 -0.01 0.00 0.03 7 1 -0.36 -0.11 0.03 0.37 0.03 -0.11 -0.04 -0.08 0.01 8 1 -0.16 0.04 -0.39 0.20 -0.20 0.25 -0.01 0.01 -0.03 9 8 0.15 -0.03 -0.00 0.00 -0.00 0.14 -0.00 -0.01 -0.00 10 1 0.12 -0.06 -0.00 -0.19 0.06 0.28 -0.02 -0.04 -0.00 11 1 0.12 -0.06 0.00 0.19 -0.06 0.28 -0.02 -0.04 0.00 12 1 0.17 -0.06 0.00 0.00 -0.00 -0.18 -0.04 0.05 0.00 13 1 -0.16 0.04 0.39 -0.20 0.20 0.25 -0.01 0.01 0.03 14 1 -0.36 -0.11 -0.03 -0.37 -0.03 -0.11 -0.04 -0.08 -0.01 15 1 0.03 -0.11 -0.01 0.03 -0.01 0.02 -0.06 0.06 -0.50 16 1 0.03 -0.06 -0.00 0.04 0.12 -0.01 -0.35 -0.08 0.02 17 1 0.02 0.12 0.00 0.00 0.00 -0.04 0.19 -0.04 -0.00 18 6 -0.06 0.14 0.00 -0.00 0.00 -0.06 -0.03 -0.01 0.00 19 1 -0.11 0.08 0.00 0.01 -0.06 -0.09 -0.11 -0.11 0.00 20 1 -0.11 0.08 -0.00 -0.01 0.06 -0.09 -0.11 -0.11 -0.00 21 1 -0.11 0.26 0.00 -0.00 0.00 -0.08 -0.10 0.20 -0.00 22 1 0.03 -0.11 0.01 -0.03 0.01 0.02 -0.06 0.06 0.50 23 1 0.03 -0.06 0.00 -0.04 -0.12 -0.01 -0.35 -0.08 -0.02 10 11 12 A' A" A' Frequencies -- 472.0232 481.4587 551.3874 Red. masses -- 2.9212 3.1848 3.9224 Frc consts -- 0.3835 0.4350 0.7026 IR Inten -- 14.7416 0.0275 103.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.15 -0.09 0.01 0.03 -0.02 2 6 0.03 0.14 0.00 0.00 0.00 -0.08 -0.02 -0.04 -0.00 3 6 -0.01 -0.04 0.02 0.01 0.15 -0.09 0.01 0.03 0.02 4 6 0.09 -0.10 0.00 0.07 0.16 0.16 0.05 0.04 0.10 5 6 0.03 -0.16 -0.00 0.00 -0.00 0.13 0.33 0.04 -0.00 6 6 0.09 -0.10 -0.00 -0.07 -0.16 0.16 0.05 0.04 -0.10 7 1 0.29 0.07 -0.05 -0.02 -0.04 0.18 -0.24 0.00 0.06 8 1 0.15 -0.20 0.23 -0.04 -0.23 0.16 0.00 0.11 -0.44 9 8 -0.16 0.01 0.00 -0.00 -0.00 -0.07 -0.28 -0.07 0.00 10 1 -0.04 0.18 0.01 0.18 0.12 -0.11 -0.18 0.11 0.04 11 1 -0.04 0.18 -0.01 -0.18 -0.12 -0.11 -0.18 0.11 -0.04 12 1 0.03 -0.16 0.00 0.00 -0.00 -0.07 0.05 0.05 -0.00 13 1 0.15 -0.20 -0.23 0.04 0.23 0.16 0.00 0.11 0.44 14 1 0.29 0.07 0.05 0.02 0.04 0.18 -0.24 0.00 -0.06 15 1 -0.02 -0.02 -0.07 -0.07 0.32 -0.24 -0.04 0.15 -0.06 16 1 -0.04 -0.14 -0.00 -0.18 -0.07 -0.07 -0.09 -0.07 0.03 17 1 0.01 0.21 0.00 0.00 0.00 -0.14 -0.00 -0.09 0.00 18 6 -0.05 0.23 0.00 -0.00 0.00 -0.05 0.01 -0.08 -0.00 19 1 -0.12 0.16 0.01 -0.02 -0.04 -0.06 0.05 -0.04 -0.00 20 1 -0.12 0.16 -0.01 0.02 0.04 -0.06 0.05 -0.04 0.00 21 1 -0.10 0.38 0.00 -0.00 0.00 -0.10 0.04 -0.16 -0.00 22 1 -0.02 -0.02 0.07 0.07 -0.32 -0.24 -0.04 0.15 0.06 23 1 -0.04 -0.14 0.00 0.18 0.07 -0.07 -0.09 -0.07 -0.03 13 14 15 A' A' A" Frequencies -- 701.5971 767.9758 773.2901 Red. masses -- 2.2900 1.7600 1.5179 Frc consts -- 0.6641 0.6116 0.5348 IR Inten -- 30.3462 148.4286 0.2147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.02 0.04 0.10 -0.07 0.03 0.02 2 6 -0.03 0.01 0.00 -0.08 -0.01 0.00 -0.00 -0.00 0.07 3 6 -0.01 -0.06 -0.07 0.02 0.04 -0.10 0.07 -0.03 0.02 4 6 -0.04 -0.05 -0.11 -0.01 -0.02 -0.10 0.09 -0.05 -0.04 5 6 0.14 0.20 -0.00 0.03 -0.06 -0.00 -0.00 0.00 -0.05 6 6 -0.04 -0.05 0.11 -0.01 -0.02 0.10 -0.09 0.05 -0.04 7 1 0.02 -0.07 0.07 -0.14 -0.13 0.14 0.26 0.22 -0.17 8 1 0.02 -0.20 0.03 -0.06 0.08 -0.03 0.03 -0.19 0.29 9 8 -0.03 0.01 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 -0.01 10 1 -0.24 -0.32 -0.02 0.32 0.48 0.06 0.01 0.02 -0.01 11 1 -0.24 -0.32 0.02 0.32 0.48 -0.06 -0.01 -0.02 -0.01 12 1 0.10 0.20 0.00 -0.01 -0.06 0.00 -0.00 0.00 0.03 13 1 0.02 -0.20 -0.03 -0.06 0.08 0.03 -0.03 0.19 0.29 14 1 0.02 -0.07 -0.07 -0.14 -0.13 -0.14 -0.26 -0.22 -0.17 15 1 0.07 -0.25 0.16 0.02 0.04 0.02 -0.03 0.19 -0.25 16 1 0.24 0.15 -0.13 0.09 0.11 -0.12 -0.24 -0.16 0.15 17 1 -0.05 0.08 -0.00 -0.06 -0.06 -0.00 0.00 -0.00 -0.04 18 6 -0.01 0.08 0.00 -0.02 0.04 0.00 -0.00 0.00 0.01 19 1 -0.02 0.07 0.00 0.06 0.13 -0.01 -0.01 -0.06 -0.01 20 1 -0.02 0.07 -0.00 0.06 0.13 0.01 0.01 0.06 -0.01 21 1 -0.02 0.12 -0.00 0.04 -0.13 -0.00 0.00 -0.00 -0.03 22 1 0.07 -0.25 -0.16 0.02 0.04 -0.02 0.03 -0.19 -0.25 23 1 0.24 0.15 0.13 0.09 0.11 0.12 0.24 0.16 0.15 16 17 18 A' A' A" Frequencies -- 799.9676 860.2597 872.2274 Red. masses -- 1.7387 2.4435 2.1046 Frc consts -- 0.6556 1.0654 0.9434 IR Inten -- 104.9066 31.5024 1.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.08 0.02 -0.11 0.04 -0.01 -0.12 -0.08 2 6 0.12 0.01 0.00 -0.04 -0.02 -0.00 0.00 -0.00 0.11 3 6 -0.06 -0.01 0.08 0.02 -0.11 -0.04 0.01 0.12 -0.08 4 6 -0.07 0.03 -0.02 0.04 0.03 0.12 -0.02 -0.08 -0.08 5 6 0.07 0.05 -0.00 -0.12 0.21 -0.00 -0.00 0.00 0.13 6 6 -0.07 0.03 0.02 0.04 0.03 -0.12 0.02 0.08 -0.08 7 1 0.10 0.25 0.02 0.10 -0.14 -0.23 0.03 0.22 -0.02 8 1 0.02 -0.18 0.12 0.07 -0.06 -0.13 0.04 0.04 -0.04 9 8 -0.00 -0.08 -0.00 -0.01 -0.06 -0.00 -0.00 -0.00 0.03 10 1 0.22 0.33 0.06 0.20 0.34 0.05 0.27 0.07 -0.08 11 1 0.22 0.33 -0.06 0.20 0.34 -0.05 -0.27 -0.07 -0.08 12 1 0.00 0.05 0.00 -0.31 0.23 -0.00 -0.00 0.00 0.38 13 1 0.02 -0.18 -0.12 0.07 -0.06 0.13 -0.04 -0.04 -0.04 14 1 0.10 0.25 -0.02 0.10 -0.14 0.23 -0.03 -0.22 -0.02 15 1 0.00 -0.18 0.10 0.03 -0.14 0.00 0.04 0.07 0.06 16 1 0.01 0.16 0.11 0.09 -0.22 -0.12 0.08 0.29 -0.05 17 1 0.08 0.13 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.11 18 6 0.04 -0.06 0.00 -0.01 0.05 -0.00 0.00 0.00 0.06 19 1 -0.11 -0.22 0.01 0.01 0.08 0.00 0.02 -0.33 -0.11 20 1 -0.11 -0.22 -0.01 0.01 0.08 -0.00 -0.02 0.33 -0.11 21 1 -0.07 0.23 0.00 0.00 0.02 0.00 -0.00 0.00 -0.13 22 1 0.00 -0.18 -0.10 0.03 -0.14 -0.00 -0.04 -0.07 0.06 23 1 0.01 0.16 -0.11 0.09 -0.22 0.12 -0.08 -0.29 -0.05 19 20 21 A" A' A" Frequencies -- 923.9590 962.4412 963.3884 Red. masses -- 1.3626 1.3791 1.4454 Frc consts -- 0.6854 0.7527 0.7904 IR Inten -- 0.2216 21.7268 0.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.02 -0.03 -0.03 -0.01 -0.01 0.07 2 6 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.07 3 6 -0.08 -0.01 -0.01 -0.02 -0.03 0.03 0.01 0.01 0.07 4 6 0.09 0.01 -0.01 0.08 -0.00 -0.06 -0.04 0.01 -0.06 5 6 0.00 -0.00 -0.02 -0.05 0.02 -0.00 -0.00 0.00 0.06 6 6 -0.09 -0.01 -0.01 0.08 -0.00 0.06 0.04 -0.01 -0.06 7 1 0.17 0.05 -0.14 -0.17 -0.20 0.12 0.04 -0.12 -0.11 8 1 -0.05 -0.01 0.30 -0.03 0.21 -0.16 0.05 -0.05 -0.10 9 8 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.05 10 1 0.26 0.09 -0.08 -0.00 0.01 -0.00 0.39 0.12 -0.10 11 1 -0.26 -0.09 -0.08 -0.00 0.01 0.00 -0.39 -0.12 -0.10 12 1 -0.00 -0.00 -0.10 -0.10 0.02 -0.00 -0.00 0.00 0.24 13 1 0.05 0.01 0.30 -0.03 0.21 0.16 -0.05 0.05 -0.10 14 1 -0.17 -0.05 -0.14 -0.17 -0.20 -0.12 -0.04 0.12 -0.11 15 1 -0.06 -0.01 0.33 -0.08 0.15 0.15 -0.02 0.06 -0.10 16 1 0.21 0.05 -0.15 -0.01 -0.02 0.03 -0.16 0.05 0.18 17 1 0.00 -0.00 0.29 -0.14 0.35 0.00 -0.00 0.00 -0.20 18 6 -0.00 0.00 -0.03 0.08 -0.00 0.00 0.00 -0.00 -0.08 19 1 0.00 0.14 0.04 -0.18 -0.24 0.04 -0.03 0.35 0.10 20 1 -0.00 -0.14 0.04 -0.18 -0.24 -0.04 0.03 -0.35 0.10 21 1 0.00 -0.00 0.07 -0.10 0.46 -0.00 -0.00 0.00 0.14 22 1 0.06 0.01 0.33 -0.08 0.15 -0.15 0.02 -0.06 -0.10 23 1 -0.21 -0.05 -0.15 -0.01 -0.02 -0.03 0.16 -0.05 0.18 22 23 24 A' A" A' Frequencies -- 966.3346 1006.1944 1041.5260 Red. masses -- 2.2363 1.4825 1.9112 Frc consts -- 1.2304 0.8843 1.2215 IR Inten -- 1.5810 15.6409 5.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.13 -0.03 0.09 -0.03 0.01 -0.11 0.06 2 6 0.02 -0.12 -0.00 0.00 -0.00 0.04 -0.04 0.01 0.00 3 6 0.03 -0.09 0.13 0.03 -0.09 -0.03 0.01 -0.11 -0.06 4 6 -0.01 0.03 -0.09 -0.02 0.07 -0.00 -0.02 0.13 -0.01 5 6 0.01 0.06 0.00 0.00 -0.00 -0.01 0.05 -0.10 0.00 6 6 -0.01 0.03 0.09 0.02 -0.07 -0.00 -0.02 0.13 0.01 7 1 -0.10 0.07 0.17 0.00 -0.20 -0.05 -0.03 0.38 0.13 8 1 -0.07 0.18 0.02 -0.02 0.03 -0.03 -0.04 0.24 0.13 9 8 0.01 -0.01 0.00 -0.00 0.00 0.05 0.01 0.01 0.00 10 1 0.02 0.04 0.01 0.41 0.13 -0.11 -0.02 -0.05 -0.01 11 1 0.02 0.04 -0.01 -0.41 -0.13 -0.11 -0.02 -0.05 0.01 12 1 -0.02 0.07 0.00 0.00 -0.00 -0.21 0.05 -0.10 -0.00 13 1 -0.07 0.18 -0.02 0.02 -0.03 -0.03 -0.04 0.24 -0.13 14 1 -0.10 0.07 -0.17 -0.00 0.20 -0.05 -0.03 0.38 -0.13 15 1 -0.04 0.06 -0.13 0.07 -0.23 -0.15 0.02 -0.15 -0.06 16 1 -0.26 -0.12 0.28 0.01 -0.15 -0.04 0.13 -0.32 -0.22 17 1 0.09 -0.36 -0.00 0.00 -0.00 -0.06 -0.08 0.12 0.00 18 6 -0.04 0.14 -0.00 -0.00 -0.00 0.08 0.01 -0.00 0.00 19 1 0.11 0.29 -0.02 0.02 -0.31 -0.08 -0.04 -0.05 0.01 20 1 0.11 0.29 0.02 -0.02 0.31 -0.08 -0.04 -0.05 -0.01 21 1 0.06 -0.12 0.00 0.00 -0.00 -0.13 -0.02 0.09 -0.00 22 1 -0.04 0.06 0.13 -0.07 0.23 -0.15 0.02 -0.15 0.06 23 1 -0.26 -0.12 -0.28 -0.01 0.15 -0.04 0.13 -0.32 0.22 25 26 27 A" A' A" Frequencies -- 1093.2237 1099.0581 1136.3199 Red. masses -- 1.2687 2.8279 1.4687 Frc consts -- 0.8934 2.0126 1.1173 IR Inten -- 3.9972 3.7730 0.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.08 -0.02 -0.07 -0.04 0.03 -0.06 2 6 0.00 -0.00 -0.03 -0.06 0.29 0.00 0.00 0.00 0.14 3 6 -0.00 0.06 0.02 0.08 -0.02 0.07 0.04 -0.03 -0.06 4 6 0.01 -0.05 0.04 -0.02 -0.06 -0.07 -0.01 0.03 0.01 5 6 0.00 -0.00 -0.08 0.01 0.10 -0.00 -0.00 -0.00 0.00 6 6 -0.01 0.05 0.04 -0.02 -0.06 0.07 0.01 -0.03 0.01 7 1 0.00 -0.01 0.00 -0.01 -0.04 0.07 -0.09 0.29 0.21 8 1 -0.13 0.43 0.23 -0.06 0.07 0.10 -0.01 0.03 -0.04 9 8 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 0.01 10 1 0.08 0.03 -0.03 0.02 0.05 0.02 0.08 0.02 -0.03 11 1 -0.08 -0.03 -0.03 0.02 0.05 -0.02 -0.08 -0.02 -0.03 12 1 0.00 -0.00 -0.28 0.08 0.11 -0.00 -0.00 -0.00 -0.44 13 1 0.13 -0.43 0.23 -0.06 0.07 -0.10 0.01 -0.03 -0.04 14 1 -0.00 0.01 0.00 -0.01 -0.04 -0.07 0.09 -0.29 0.21 15 1 0.06 -0.14 -0.10 0.03 0.07 -0.25 0.06 -0.10 -0.09 16 1 -0.07 0.22 0.12 -0.09 -0.35 0.03 -0.05 0.23 0.10 17 1 0.00 -0.00 -0.40 -0.10 0.41 -0.00 0.00 -0.00 0.29 18 6 0.00 0.00 0.01 -0.06 -0.16 -0.00 -0.00 -0.00 -0.08 19 1 0.00 -0.04 -0.01 0.05 -0.10 -0.03 -0.04 0.29 0.08 20 1 -0.00 0.04 -0.01 0.05 -0.10 0.03 0.04 -0.29 0.08 21 1 -0.00 0.00 -0.03 0.03 -0.40 0.00 0.00 -0.00 0.17 22 1 -0.06 0.14 -0.10 0.03 0.07 0.25 -0.06 0.10 -0.09 23 1 0.07 -0.22 0.12 -0.09 -0.35 -0.03 0.05 -0.23 0.10 28 29 30 A' A" A" Frequencies -- 1139.0881 1208.9076 1236.9065 Red. masses -- 1.8845 1.4082 1.3618 Frc consts -- 1.4407 1.2125 1.2275 IR Inten -- 8.8351 22.5179 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.01 0.03 0.04 -0.03 -0.05 -0.06 -0.03 2 6 -0.11 -0.10 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.11 3 6 0.09 0.03 -0.01 -0.03 -0.04 -0.03 0.05 0.06 -0.03 4 6 -0.10 -0.03 0.03 0.05 0.06 -0.03 -0.01 -0.02 0.03 5 6 0.06 0.04 0.00 -0.00 -0.00 0.11 -0.00 -0.00 -0.05 6 6 -0.10 -0.03 -0.03 -0.05 -0.06 -0.03 0.01 0.02 0.03 7 1 0.18 -0.02 -0.20 0.06 -0.13 -0.13 0.04 -0.33 -0.15 8 1 -0.10 0.06 0.30 -0.04 -0.05 0.18 -0.06 0.23 0.10 9 8 0.01 -0.03 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.00 10 1 0.02 0.03 0.02 -0.23 -0.07 0.05 -0.02 -0.00 0.01 11 1 0.02 0.03 -0.02 0.23 0.07 0.05 0.02 0.00 0.01 12 1 0.28 0.04 -0.00 -0.00 -0.00 0.37 -0.00 -0.00 0.33 13 1 -0.10 0.06 -0.30 0.04 0.05 0.18 0.06 -0.23 0.10 14 1 0.18 -0.02 0.20 -0.06 0.13 -0.13 -0.04 0.33 -0.15 15 1 -0.02 0.29 -0.07 0.09 -0.37 -0.12 0.08 -0.05 -0.16 16 1 -0.10 -0.15 0.02 -0.03 0.30 0.11 0.10 -0.24 -0.18 17 1 -0.14 0.00 0.00 -0.00 0.00 -0.18 -0.00 -0.00 0.33 18 6 0.09 0.04 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.06 19 1 -0.14 -0.11 0.05 -0.01 0.03 0.01 -0.04 0.17 0.05 20 1 -0.14 -0.11 -0.05 0.01 -0.03 0.01 0.04 -0.17 0.05 21 1 -0.05 0.40 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.13 22 1 -0.02 0.29 0.07 -0.09 0.37 -0.12 -0.08 0.05 -0.16 23 1 -0.10 -0.15 -0.02 0.03 -0.30 0.11 -0.10 0.24 -0.18 31 32 33 A' A' A' Frequencies -- 1258.6895 1297.3619 1329.4659 Red. masses -- 1.3046 1.2013 1.2064 Frc consts -- 1.2177 1.1913 1.2563 IR Inten -- 2.4705 0.7196 23.7223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 0.03 -0.05 0.02 -0.03 0.03 -0.02 2 6 0.11 0.01 0.00 -0.06 0.00 -0.00 -0.05 0.03 -0.00 3 6 -0.06 -0.03 -0.01 0.03 -0.05 -0.02 -0.03 0.03 0.02 4 6 0.00 -0.01 0.02 0.00 0.04 0.01 0.04 0.01 -0.00 5 6 0.02 0.02 0.00 0.03 -0.04 -0.00 -0.05 0.02 0.00 6 6 0.00 -0.01 -0.02 0.00 0.04 -0.01 0.04 0.01 0.00 7 1 0.08 -0.17 -0.15 0.08 -0.17 -0.16 -0.00 -0.07 -0.01 8 1 -0.12 0.40 0.22 -0.01 0.12 0.05 -0.01 0.13 -0.03 9 8 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.02 -0.03 -0.00 10 1 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 11 1 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 12 1 0.36 0.01 0.00 -0.03 -0.04 -0.00 0.68 -0.01 -0.00 13 1 -0.12 0.40 -0.22 -0.01 0.12 -0.05 -0.01 0.13 0.03 14 1 0.08 -0.17 0.15 0.08 -0.17 0.16 -0.00 -0.07 0.01 15 1 -0.10 0.13 0.24 0.08 -0.21 -0.14 0.09 -0.33 -0.16 16 1 0.06 0.00 -0.07 -0.17 0.39 0.27 0.01 0.00 -0.01 17 1 0.07 0.13 0.00 -0.18 0.37 -0.00 0.07 -0.38 -0.00 18 6 -0.06 -0.00 -0.00 -0.02 -0.01 0.00 0.05 0.01 0.00 19 1 0.10 0.08 -0.05 -0.01 0.03 0.01 -0.08 -0.09 0.03 20 1 0.10 0.08 0.05 -0.01 0.03 -0.01 -0.08 -0.09 -0.03 21 1 0.02 -0.18 0.00 0.00 -0.06 0.00 0.01 0.07 0.00 22 1 -0.10 0.13 -0.24 0.08 -0.21 0.14 0.09 -0.33 0.16 23 1 0.06 0.00 0.07 -0.17 0.39 -0.27 0.01 0.00 0.01 34 35 36 A" A' A" Frequencies -- 1339.8317 1357.7300 1375.5875 Red. masses -- 1.3309 1.2253 1.4811 Frc consts -- 1.4077 1.3308 1.6513 IR Inten -- 0.4018 19.0223 3.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.03 0.03 0.00 0.01 0.00 -0.02 -0.02 2 6 -0.00 0.00 -0.08 0.03 -0.08 0.00 0.00 -0.00 -0.06 3 6 0.07 -0.06 -0.03 0.03 0.00 -0.01 -0.00 0.02 -0.02 4 6 -0.03 0.02 -0.00 0.01 0.01 0.00 0.03 -0.09 0.08 5 6 0.00 -0.00 0.04 -0.08 0.02 0.00 -0.00 0.00 -0.08 6 6 0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.03 0.09 0.08 7 1 0.01 -0.21 -0.07 -0.04 0.18 0.10 0.01 -0.24 -0.09 8 1 -0.05 0.25 0.14 0.06 -0.21 -0.17 0.10 -0.37 -0.17 9 8 -0.00 0.00 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 10 1 -0.06 -0.01 0.02 -0.02 0.02 0.01 0.07 0.02 -0.01 11 1 0.06 0.01 0.02 -0.02 0.02 -0.01 -0.07 -0.02 -0.01 12 1 -0.00 -0.00 -0.02 0.61 -0.01 -0.00 0.00 -0.00 -0.06 13 1 0.05 -0.25 0.14 0.06 -0.21 0.17 -0.10 0.37 -0.17 14 1 -0.01 0.21 -0.07 -0.04 0.18 -0.10 -0.01 0.24 -0.09 15 1 -0.07 0.34 0.10 0.00 0.09 0.02 0.07 -0.21 -0.10 16 1 -0.12 0.23 0.19 -0.02 -0.01 0.01 -0.07 0.27 0.12 17 1 0.00 -0.00 0.46 -0.16 0.54 0.00 -0.00 0.00 0.39 18 6 0.00 -0.00 0.03 -0.04 0.00 -0.00 -0.00 0.00 0.01 19 1 0.03 -0.06 -0.02 0.07 0.10 -0.02 0.04 -0.01 -0.01 20 1 -0.03 0.06 -0.02 0.07 0.10 0.02 -0.04 0.01 -0.01 21 1 -0.00 0.00 -0.08 -0.02 -0.05 -0.00 -0.00 -0.00 -0.07 22 1 0.07 -0.34 0.10 0.00 0.09 -0.02 -0.07 0.21 -0.10 23 1 0.12 -0.23 0.19 -0.02 -0.01 -0.01 0.07 -0.27 0.12 37 38 39 A" A' A' Frequencies -- 1385.4245 1395.2728 1405.4022 Red. masses -- 1.5022 1.5714 1.3152 Frc consts -- 1.6989 1.8024 1.5306 IR Inten -- 0.1599 1.5116 5.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.08 -0.02 0.08 -0.02 0.00 -0.02 0.02 2 6 -0.00 0.00 -0.12 0.01 -0.11 -0.00 -0.02 0.04 0.00 3 6 0.00 0.05 0.08 -0.02 0.08 0.02 0.00 -0.02 -0.02 4 6 -0.00 0.03 -0.06 0.03 -0.10 0.03 0.02 -0.05 0.03 5 6 0.00 -0.00 0.04 0.01 0.04 -0.00 -0.02 0.03 -0.00 6 6 0.00 -0.03 -0.06 0.03 -0.10 -0.03 0.02 -0.05 -0.03 7 1 -0.07 0.22 0.10 0.03 0.23 0.12 -0.02 0.20 0.11 8 1 -0.02 0.07 0.11 -0.11 0.32 0.06 -0.04 0.12 0.02 9 8 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 10 1 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 11 1 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 12 1 -0.00 -0.00 -0.06 -0.29 0.06 0.00 -0.00 0.03 0.00 13 1 0.02 -0.07 0.11 -0.11 0.32 -0.06 -0.04 0.12 -0.02 14 1 0.07 -0.22 0.10 0.03 0.23 -0.12 -0.02 0.20 -0.11 15 1 0.09 -0.24 -0.30 0.11 -0.32 -0.16 -0.01 0.02 0.04 16 1 0.06 -0.12 -0.03 0.03 -0.08 -0.08 -0.04 0.14 0.07 17 1 0.00 -0.00 0.62 -0.15 0.38 0.00 0.04 -0.13 -0.00 18 6 -0.00 -0.00 0.03 -0.02 0.03 -0.00 0.01 -0.13 -0.00 19 1 0.08 -0.02 -0.03 0.00 -0.03 -0.03 0.08 0.45 0.20 20 1 -0.08 0.02 -0.03 0.00 -0.03 0.03 0.08 0.45 -0.20 21 1 -0.00 0.00 -0.16 0.03 -0.10 -0.00 -0.20 0.48 -0.00 22 1 -0.09 0.24 -0.30 0.11 -0.32 0.16 -0.01 0.02 -0.04 23 1 -0.06 0.12 -0.03 0.03 -0.08 0.08 -0.04 0.14 -0.07 40 41 42 A" A' A" Frequencies -- 1409.3622 1418.7616 1474.8441 Red. masses -- 1.5371 1.3759 1.0829 Frc consts -- 1.7989 1.6317 1.3878 IR Inten -- 5.3492 2.6311 18.2784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 0.02 -0.05 0.05 -0.00 -0.01 0.00 2 6 0.00 0.00 -0.03 -0.02 0.06 -0.00 0.00 0.00 -0.01 3 6 0.00 -0.02 -0.01 0.02 -0.05 -0.05 0.00 0.01 0.00 4 6 0.00 0.07 0.04 0.02 -0.06 0.04 0.02 0.02 0.03 5 6 -0.00 -0.00 -0.18 -0.03 0.03 0.00 -0.00 -0.00 0.05 6 6 -0.00 -0.07 0.04 0.02 -0.06 -0.04 -0.02 -0.02 0.03 7 1 0.00 0.26 0.18 -0.03 0.35 0.17 0.45 0.13 -0.20 8 1 -0.07 0.09 -0.07 -0.04 0.11 0.00 -0.13 0.18 -0.41 9 8 -0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 10 1 0.10 0.02 -0.03 -0.02 0.02 0.02 -0.05 -0.01 0.02 11 1 -0.10 -0.02 -0.03 -0.02 0.02 -0.02 0.05 0.01 0.02 12 1 0.00 -0.00 0.79 0.06 0.03 -0.00 0.00 0.00 -0.10 13 1 0.07 -0.09 -0.07 -0.04 0.11 -0.00 0.13 -0.18 -0.41 14 1 -0.00 -0.26 0.18 -0.03 0.35 -0.17 -0.45 -0.13 -0.20 15 1 0.00 -0.03 0.06 -0.05 0.17 0.09 0.02 -0.03 -0.02 16 1 -0.08 0.09 0.09 -0.07 0.29 0.13 -0.00 -0.01 0.00 17 1 0.00 -0.00 0.08 0.05 -0.19 0.00 0.00 -0.00 0.05 18 6 -0.00 0.00 0.01 0.02 0.07 0.00 0.00 -0.00 0.01 19 1 0.03 -0.01 -0.01 -0.12 -0.28 -0.07 0.05 0.03 -0.01 20 1 -0.03 0.01 -0.01 -0.12 -0.28 0.07 -0.05 -0.03 -0.01 21 1 0.00 -0.00 -0.06 0.13 -0.27 -0.00 0.00 -0.00 -0.08 22 1 -0.00 0.03 0.06 -0.05 0.17 -0.09 -0.02 0.03 -0.02 23 1 0.08 -0.09 0.09 -0.07 0.29 -0.13 0.00 0.01 0.00 43 44 45 A" A' A' Frequencies -- 1484.6549 1485.5825 1489.3821 Red. masses -- 1.0861 1.0881 1.0449 Frc consts -- 1.4105 1.4148 1.3657 IR Inten -- 3.0341 26.7091 12.4186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.01 0.01 0.01 0.01 0.00 0.01 2 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.00 3 6 0.02 0.04 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.01 4 6 -0.00 -0.00 -0.01 0.02 0.01 0.05 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.01 0.02 0.01 -0.05 0.00 -0.00 0.00 7 1 -0.03 -0.02 -0.00 -0.42 -0.12 0.18 0.04 0.03 -0.01 8 1 0.01 0.00 0.05 0.11 -0.13 0.43 -0.01 0.02 -0.04 9 8 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.05 0.03 0.05 0.00 -0.00 -0.00 11 1 0.01 0.01 0.00 -0.05 0.03 -0.05 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.05 0.02 0.02 -0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.00 0.05 0.11 -0.13 -0.43 -0.01 0.02 0.04 14 1 0.03 0.02 -0.00 -0.42 -0.12 -0.18 0.04 0.03 0.01 15 1 0.12 -0.20 0.37 0.05 -0.10 0.12 0.02 -0.04 0.03 16 1 -0.36 -0.23 0.09 -0.13 -0.05 0.05 -0.06 0.00 0.03 17 1 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 -0.08 -0.00 18 6 0.00 0.00 0.02 -0.00 0.00 0.00 -0.05 0.00 0.00 19 1 0.18 0.15 -0.02 0.02 -0.02 -0.02 0.47 -0.19 -0.37 20 1 -0.18 -0.15 -0.02 0.02 -0.02 0.02 0.47 -0.19 0.37 21 1 0.00 -0.00 -0.33 -0.00 0.01 -0.00 -0.16 0.37 -0.00 22 1 -0.12 0.20 0.37 0.05 -0.10 -0.12 0.02 -0.04 -0.03 23 1 0.36 0.23 0.09 -0.13 -0.05 -0.05 -0.06 0.00 -0.03 46 47 48 A" A' A' Frequencies -- 1491.9404 1496.8699 1687.6243 Red. masses -- 1.0680 1.0879 1.0794 Frc consts -- 1.4006 1.4361 1.8112 IR Inten -- 10.5172 4.5343 198.7451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.03 0.04 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.05 0.00 0.02 -0.00 -0.00 -0.00 0.00 3 6 0.01 0.02 -0.01 0.02 0.03 -0.04 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.01 5 6 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.01 7 1 0.03 0.03 -0.01 0.13 0.04 -0.05 -0.06 0.01 0.03 8 1 -0.01 0.02 -0.02 -0.03 0.03 -0.14 0.01 -0.01 0.05 9 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 0.00 10 1 -0.01 -0.00 0.00 0.02 -0.01 -0.02 0.51 -0.25 -0.41 11 1 0.01 0.00 0.00 0.02 -0.01 0.02 0.51 -0.25 0.41 12 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.04 0.02 0.00 13 1 0.01 -0.02 -0.02 -0.03 0.03 0.14 0.01 -0.01 -0.05 14 1 -0.03 -0.03 -0.01 0.13 0.04 0.05 -0.06 0.01 -0.03 15 1 0.07 -0.14 0.16 0.11 -0.19 0.42 -0.00 0.01 -0.00 16 1 -0.20 -0.10 0.08 -0.40 -0.22 0.11 0.00 0.00 0.00 17 1 -0.00 -0.00 0.13 0.02 -0.02 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.33 -0.28 0.04 -0.07 0.01 0.05 -0.00 -0.00 -0.00 20 1 0.33 0.28 0.04 -0.07 0.01 -0.05 -0.00 -0.00 0.00 21 1 -0.00 0.00 0.61 0.03 -0.06 0.00 0.00 -0.00 0.00 22 1 -0.07 0.14 0.16 0.11 -0.19 -0.42 -0.00 0.01 0.00 23 1 0.20 0.10 0.08 -0.40 -0.22 -0.11 0.00 0.00 -0.00 49 50 51 A' A' A" Frequencies -- 2983.3133 3014.8410 3016.8620 Red. masses -- 1.0818 1.0376 1.0667 Frc consts -- 5.6725 5.5566 5.7201 IR Inten -- 20.5442 29.5532 22.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.01 0.01 0.01 0.04 0.02 0.02 2 6 -0.08 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.02 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 8 1 0.00 0.00 -0.00 0.03 0.01 -0.00 0.14 0.05 -0.01 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.14 -0.05 -0.01 14 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 15 1 -0.16 -0.06 0.01 -0.16 -0.06 0.01 0.60 0.21 -0.03 16 1 -0.01 0.01 -0.01 0.04 -0.03 0.07 -0.13 0.08 -0.20 17 1 0.92 0.28 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 18 6 0.01 -0.00 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 19 1 -0.02 0.01 -0.04 -0.24 0.17 -0.41 -0.00 -0.00 -0.00 20 1 -0.02 0.01 0.04 -0.24 0.17 0.41 0.00 0.00 -0.00 21 1 -0.08 -0.03 0.00 0.61 0.21 -0.00 0.00 0.00 0.00 22 1 -0.16 -0.06 -0.01 -0.16 -0.06 -0.01 -0.60 -0.21 -0.03 23 1 -0.01 0.01 0.01 0.04 -0.03 -0.07 0.13 -0.08 -0.20 52 53 54 A' A" A' Frequencies -- 3024.1146 3029.6162 3035.8513 Red. masses -- 1.0647 1.0633 1.0637 Frc consts -- 5.7367 5.7500 5.7762 IR Inten -- 86.9135 0.1401 33.3255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.04 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.00 0.01 4 6 0.01 0.00 -0.00 0.03 0.03 0.03 -0.03 -0.03 -0.03 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 6 6 0.01 0.00 0.00 -0.03 -0.03 0.03 -0.03 -0.03 0.03 7 1 -0.03 0.02 -0.05 -0.18 0.12 -0.26 -0.19 0.13 -0.29 8 1 -0.09 -0.03 0.01 0.56 0.19 -0.05 0.55 0.19 -0.04 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.07 0.00 13 1 -0.09 -0.03 -0.01 -0.56 -0.19 -0.05 0.55 0.19 0.04 14 1 -0.03 0.02 0.05 0.18 -0.12 -0.26 -0.19 0.13 0.29 15 1 0.56 0.20 -0.03 -0.07 -0.03 0.00 0.00 0.00 0.00 16 1 -0.14 0.08 -0.22 0.07 -0.04 0.12 -0.07 0.04 -0.12 17 1 0.18 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.08 0.06 -0.14 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 1 -0.08 0.06 0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.01 21 1 0.14 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 22 1 0.56 0.20 0.03 0.07 0.03 0.00 0.00 0.00 -0.00 23 1 -0.14 0.08 0.22 -0.07 0.04 0.12 -0.07 0.04 0.12 55 56 57 A" A' A" Frequencies -- 3064.7209 3066.6542 3068.5146 Red. masses -- 1.0943 1.0954 1.1015 Frc consts -- 6.0557 6.0693 6.1108 IR Inten -- 80.3721 0.1193 0.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.03 0.01 0.04 -0.03 0.00 0.02 2 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.04 -0.03 0.01 -0.04 0.03 -0.00 0.02 4 6 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.04 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.01 -0.03 0.02 -0.01 0.02 -0.04 0.01 -0.03 7 1 0.20 -0.14 0.32 -0.18 0.13 -0.30 0.23 -0.17 0.38 8 1 0.10 0.04 -0.01 -0.10 -0.04 0.01 0.30 0.11 -0.03 9 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 13 1 -0.10 -0.04 -0.01 -0.10 -0.04 -0.01 -0.30 -0.11 -0.03 14 1 -0.20 0.14 0.32 -0.18 0.13 0.30 -0.23 0.17 0.38 15 1 0.16 0.06 -0.01 0.15 0.06 -0.01 -0.20 -0.08 0.02 16 1 0.26 -0.18 0.44 0.25 -0.17 0.43 -0.16 0.11 -0.28 17 1 -0.00 -0.00 -0.00 0.06 0.01 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.01 0.01 -0.02 -0.05 0.04 -0.10 0.01 -0.00 0.01 20 1 0.01 -0.01 -0.02 -0.05 0.04 0.10 -0.01 0.00 0.01 21 1 -0.00 -0.00 0.00 -0.21 -0.07 0.00 -0.00 -0.00 -0.00 22 1 -0.16 -0.06 -0.01 0.15 0.06 0.01 0.20 0.08 0.02 23 1 -0.26 0.18 0.44 0.25 -0.17 -0.43 0.16 -0.11 -0.28 58 59 60 A' A' A" Frequencies -- 3070.5286 3074.7770 3081.0498 Red. masses -- 1.1027 1.1006 1.1020 Frc consts -- 6.1254 6.1309 6.1638 IR Inten -- 21.3659 119.4742 53.3441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.02 0.00 0.02 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.00 0.00 -0.00 4 6 -0.05 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.05 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.22 -0.16 0.36 0.04 -0.03 0.06 -0.00 0.00 0.00 8 1 0.33 0.12 -0.04 0.10 0.04 -0.01 0.00 0.00 -0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 13 1 0.33 0.12 0.04 0.10 0.04 0.01 -0.00 -0.00 -0.00 14 1 0.22 -0.16 -0.36 0.04 -0.03 -0.06 0.00 -0.00 0.00 15 1 0.18 0.07 -0.01 0.14 0.05 -0.01 0.01 0.00 -0.00 16 1 0.11 -0.08 0.20 0.12 -0.08 0.21 0.01 -0.01 0.02 17 1 0.02 0.00 -0.00 0.14 0.04 -0.00 -0.00 -0.00 0.00 18 6 0.03 -0.00 0.00 -0.08 0.01 -0.00 0.00 -0.00 -0.09 19 1 -0.08 0.06 -0.15 0.18 -0.15 0.35 0.33 -0.26 0.56 20 1 -0.08 0.06 0.15 0.18 -0.15 -0.35 -0.33 0.26 0.56 21 1 -0.25 -0.09 0.00 0.61 0.23 -0.00 -0.00 -0.00 -0.02 22 1 0.18 0.07 0.01 0.14 0.05 0.01 -0.01 -0.00 -0.00 23 1 0.11 -0.08 -0.20 0.12 -0.08 -0.21 -0.01 0.01 0.02 61 62 63 A' A' A" Frequencies -- 3132.1261 3657.1239 3728.9949 Red. masses -- 1.0903 1.0428 1.0868 Frc consts -- 6.3019 8.2176 8.9042 IR Inten -- 12.5293 246.8629 314.9152 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.02 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.04 0.03 -0.00 -0.00 -0.00 -0.07 10 1 -0.00 -0.00 0.00 0.31 -0.25 0.59 0.31 -0.27 0.57 11 1 -0.00 -0.00 -0.00 0.31 -0.25 -0.59 -0.31 0.27 0.57 12 1 0.03 0.99 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 13 1 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 559.999379 1223.256592 1417.181268 X -0.459717 0.000000 0.888065 Y 0.888065 0.000000 0.459717 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15467 0.07081 0.06112 Rotational constants (GHZ): 3.22276 1.47536 1.27347 Zero-point vibrational energy 563286.2 (Joules/Mol) 134.62863 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.58 263.67 319.25 336.52 339.17 (Kelvin) 442.68 553.14 559.42 606.04 679.14 692.71 793.32 1009.44 1104.95 1112.59 1150.98 1237.72 1254.94 1329.37 1384.74 1386.10 1390.34 1447.69 1498.52 1572.91 1581.30 1634.91 1638.89 1739.35 1779.63 1810.97 1866.61 1912.80 1927.72 1953.47 1979.16 1993.32 2007.49 2022.06 2027.76 2041.28 2121.97 2136.09 2137.42 2142.89 2146.57 2153.66 2428.11 4292.32 4337.68 4340.59 4351.03 4358.94 4367.91 4409.45 4412.23 4414.91 4417.81 4423.92 4432.94 4506.43 5261.79 5365.19 Zero-point correction= 0.214544 (Hartree/Particle) Thermal correction to Energy= 0.223234 Thermal correction to Enthalpy= 0.224178 Thermal correction to Gibbs Free Energy= 0.182099 Sum of electronic and zero-point Energies= -350.716177 Sum of electronic and thermal Energies= -350.707487 Sum of electronic and thermal Enthalpies= -350.706543 Sum of electronic and thermal Free Energies= -350.748623 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.082 34.673 88.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.364 Vibrational 138.304 28.712 20.062 Vibration 1 0.606 1.944 3.327 Vibration 2 0.631 1.863 2.295 Vibration 3 0.648 1.808 1.944 Vibration 4 0.654 1.789 1.849 Vibration 5 0.655 1.786 1.835 Vibration 6 0.698 1.659 1.375 Vibration 7 0.753 1.503 1.022 Vibration 8 0.757 1.494 1.005 Vibration 9 0.784 1.424 0.888 Vibration 10 0.829 1.312 0.732 Vibration 11 0.838 1.291 0.706 Vibration 12 0.907 1.137 0.541 Q Log10(Q) Ln(Q) Total Bot 0.173927D-83 -83.759633 -192.863682 Total V=0 0.839155D+15 14.923842 34.363417 Vib (Bot) 0.101583D-96 -96.993180 -223.335051 Vib (Bot) 1 0.192001D+01 0.283304 0.652331 Vib (Bot) 2 0.109476D+01 0.039319 0.090536 Vib (Bot) 3 0.890753D+00 -0.050243 -0.115688 Vib (Bot) 4 0.840642D+00 -0.075389 -0.173589 Vib (Bot) 5 0.833381D+00 -0.079156 -0.182264 Vib (Bot) 6 0.615407D+00 -0.210838 -0.485472 Vib (Bot) 7 0.468823D+00 -0.328991 -0.757530 Vib (Bot) 8 0.462127D+00 -0.335239 -0.771916 Vib (Bot) 9 0.416471D+00 -0.380415 -0.875938 Vib (Bot) 10 0.356733D+00 -0.447657 -1.030768 Vib (Bot) 11 0.346939D+00 -0.459746 -1.058605 Vib (Bot) 12 0.284234D+00 -0.546324 -1.257957 Vib (V=0) 0.490112D+02 1.690295 3.892048 Vib (V=0) 1 0.248405D+01 0.395160 0.909889 Vib (V=0) 2 0.170354D+01 0.231352 0.532707 Vib (V=0) 3 0.152149D+01 0.182269 0.419690 Vib (V=0) 4 0.147810D+01 0.169704 0.390757 Vib (V=0) 5 0.147187D+01 0.167868 0.386531 Vib (V=0) 6 0.129292D+01 0.111572 0.256905 Vib (V=0) 7 0.118542D+01 0.073871 0.170094 Vib (V=0) 8 0.118085D+01 0.072196 0.166237 Vib (V=0) 9 0.115073D+01 0.060973 0.140396 Vib (V=0) 10 0.111421D+01 0.046968 0.108149 Vib (V=0) 11 0.110858D+01 0.044766 0.103078 Vib (V=0) 12 0.107514D+01 0.031466 0.072453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.352704D+06 5.547411 12.773386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002737 -0.000050667 0.000067810 2 6 0.000059232 0.000044452 -0.000040500 3 6 -0.000062195 -0.000050667 -0.000027155 4 6 0.000048182 0.000077322 0.000033191 5 6 0.000050236 -0.000030782 -0.000034349 6 6 -0.000013447 0.000077322 -0.000056942 7 1 -0.000008249 -0.000026688 0.000020964 8 1 0.000013520 -0.000025807 0.000017389 9 8 0.000077207 0.000000462 -0.000052791 10 1 -0.000030862 0.000004166 0.000061011 11 1 -0.000068051 0.000004166 0.000006622 12 1 0.000013961 -0.000011189 -0.000009546 13 1 -0.000011299 -0.000025807 -0.000018908 14 1 -0.000022528 -0.000026688 0.000000080 15 1 -0.000003578 0.000009255 0.000001047 16 1 0.000015880 0.000016251 0.000018866 17 1 -0.000012849 -0.000008272 0.000008785 18 6 -0.000066353 -0.000038205 0.000045369 19 1 0.000001743 0.000015443 -0.000026807 20 1 0.000025613 0.000015443 0.000008103 21 1 0.000005192 0.000004985 -0.000003550 22 1 -0.000002274 0.000009255 0.000002955 23 1 -0.000011819 0.000016251 -0.000021643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077322 RMS 0.000034129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061683 RMS 0.000014310 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 --- 0.00213 0.00250 0.00397 0.00479 0.00495 Eigenvalues --- 0.01453 0.01615 0.02401 0.02971 0.03328 Eigenvalues --- 0.03516 0.03762 0.03792 0.03957 0.04050 Eigenvalues --- 0.04309 0.04499 0.04521 0.04542 0.05084 Eigenvalues --- 0.05443 0.06225 0.06363 0.06810 0.07117 Eigenvalues --- 0.07395 0.07687 0.08018 0.08485 0.10885 Eigenvalues --- 0.10928 0.11584 0.11975 0.12065 0.13599 Eigenvalues --- 0.14528 0.14720 0.15956 0.17648 0.20226 Eigenvalues --- 0.20319 0.24197 0.24703 0.24863 0.27407 Eigenvalues --- 0.27804 0.28805 0.30044 0.32065 0.32355 Eigenvalues --- 0.32489 0.32633 0.32769 0.32822 0.33018 Eigenvalues --- 0.33409 0.33485 0.33572 0.33760 0.34033 Eigenvalues --- 0.34682 0.48964 0.49246 Angle between quadratic step and forces= 63.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036091 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90249 -0.00003 0.00000 -0.00017 -0.00017 2.90232 R2 2.89712 0.00003 0.00000 0.00020 0.00020 2.89733 R3 2.06990 -0.00001 0.00000 -0.00003 -0.00003 2.06988 R4 2.06457 0.00002 0.00000 0.00006 0.00006 2.06463 R5 2.90249 -0.00003 0.00000 -0.00017 -0.00017 2.90232 R6 2.07508 -0.00000 0.00000 -0.00001 -0.00001 2.07507 R7 2.88931 0.00004 0.00000 0.00022 0.00022 2.88953 R8 2.89712 0.00003 0.00000 0.00020 0.00020 2.89733 R9 2.06990 -0.00001 0.00000 -0.00003 -0.00003 2.06988 R10 2.06457 0.00002 0.00000 0.00006 0.00006 2.06463 R11 2.85329 0.00002 0.00000 0.00013 0.00013 2.85343 R12 2.06995 -0.00002 0.00000 -0.00009 -0.00009 2.06986 R13 2.06584 -0.00002 0.00000 -0.00008 -0.00008 2.06576 R14 2.85329 0.00002 0.00000 0.00013 0.00013 2.85343 R15 2.99139 -0.00004 0.00000 -0.00047 -0.00047 2.99092 R16 2.05359 0.00000 0.00000 0.00002 0.00002 2.05360 R17 2.06584 -0.00002 0.00000 -0.00008 -0.00008 2.06576 R18 2.06995 -0.00002 0.00000 -0.00009 -0.00009 2.06986 R19 1.84459 -0.00006 0.00000 -0.00013 -0.00013 1.84446 R20 1.84459 -0.00006 0.00000 -0.00013 -0.00013 1.84446 R21 2.06530 -0.00003 0.00000 -0.00009 -0.00009 2.06520 R22 2.06530 -0.00003 0.00000 -0.00009 -0.00009 2.06520 R23 2.06768 0.00001 0.00000 0.00001 0.00001 2.06768 A1 1.95997 0.00001 0.00000 0.00011 0.00011 1.96008 A2 1.90652 0.00000 0.00000 0.00004 0.00004 1.90655 A3 1.92296 0.00000 0.00000 0.00017 0.00017 1.92313 A4 1.91717 -0.00001 0.00000 -0.00009 -0.00009 1.91708 A5 1.89666 -0.00001 0.00000 -0.00025 -0.00025 1.89641 A6 1.85778 0.00000 0.00000 0.00001 0.00001 1.85779 A7 1.92048 0.00000 0.00000 -0.00002 -0.00002 1.92046 A8 1.88049 0.00000 0.00000 0.00014 0.00014 1.88063 A9 1.94622 0.00000 0.00000 -0.00003 -0.00003 1.94619 A10 1.88049 0.00000 0.00000 0.00014 0.00014 1.88063 A11 1.94622 0.00000 0.00000 -0.00003 -0.00003 1.94619 A12 1.88721 -0.00001 0.00000 -0.00019 -0.00019 1.88701 A13 1.95997 0.00001 0.00000 0.00011 0.00011 1.96008 A14 1.90652 0.00000 0.00000 0.00004 0.00004 1.90655 A15 1.92296 0.00000 0.00000 0.00017 0.00017 1.92313 A16 1.91717 -0.00001 0.00000 -0.00009 -0.00009 1.91708 A17 1.89666 -0.00001 0.00000 -0.00025 -0.00025 1.89641 A18 1.85778 0.00000 0.00000 0.00001 0.00001 1.85779 A19 1.98222 -0.00000 0.00000 -0.00009 -0.00009 1.98213 A20 1.92185 -0.00000 0.00000 -0.00011 -0.00011 1.92174 A21 1.95180 -0.00001 0.00000 -0.00027 -0.00027 1.95153 A22 1.82740 0.00000 0.00000 -0.00001 -0.00001 1.82739 A23 1.92821 0.00001 0.00000 0.00018 0.00018 1.92838 A24 1.84315 0.00001 0.00000 0.00035 0.00035 1.84350 A25 2.00634 -0.00002 0.00000 -0.00034 -0.00034 2.00600 A26 1.84555 0.00001 0.00000 0.00015 0.00015 1.84570 A27 1.97300 0.00001 0.00000 0.00005 0.00005 1.97305 A28 1.84555 0.00001 0.00000 0.00015 0.00015 1.84570 A29 1.97300 0.00001 0.00000 0.00005 0.00005 1.97305 A30 1.79709 -0.00001 0.00000 0.00000 0.00000 1.79709 A31 1.98222 -0.00000 0.00000 -0.00009 -0.00009 1.98213 A32 1.95180 -0.00001 0.00000 -0.00027 -0.00027 1.95153 A33 1.92185 -0.00000 0.00000 -0.00011 -0.00011 1.92174 A34 1.92821 0.00001 0.00000 0.00018 0.00018 1.92838 A35 1.82740 0.00000 0.00000 -0.00001 -0.00001 1.82739 A36 1.84315 0.00001 0.00000 0.00035 0.00035 1.84350 A37 1.95817 -0.00003 0.00000 -0.00017 -0.00017 1.95800 A38 1.95817 -0.00003 0.00000 -0.00017 -0.00017 1.95800 A39 1.88267 0.00003 0.00000 0.00033 0.00033 1.88300 A40 1.93928 -0.00001 0.00000 -0.00011 -0.00011 1.93918 A41 1.93928 -0.00001 0.00000 -0.00011 -0.00011 1.93918 A42 1.93584 -0.00001 0.00000 -0.00009 -0.00009 1.93575 A43 1.88337 0.00001 0.00000 0.00009 0.00009 1.88346 A44 1.88183 0.00001 0.00000 0.00011 0.00011 1.88195 A45 1.88183 0.00001 0.00000 0.00011 0.00011 1.88195 D1 -0.96671 -0.00000 0.00000 0.00020 0.00020 -0.96651 D2 1.07904 0.00000 0.00000 0.00044 0.00044 1.07948 D3 -3.13579 -0.00000 0.00000 0.00027 0.00027 -3.13552 D4 1.16472 -0.00000 0.00000 0.00018 0.00018 1.16490 D5 -3.07272 0.00000 0.00000 0.00042 0.00042 -3.07229 D6 -1.00437 -0.00000 0.00000 0.00026 0.00026 -1.00411 D7 -3.08356 0.00001 0.00000 0.00032 0.00032 -3.08325 D8 -1.03781 0.00001 0.00000 0.00056 0.00056 -1.03726 D9 1.03053 0.00001 0.00000 0.00039 0.00039 1.03092 D10 0.88337 0.00001 0.00000 0.00029 0.00029 0.88366 D11 3.08024 0.00000 0.00000 0.00023 0.00023 3.08047 D12 -1.15944 0.00001 0.00000 0.00043 0.00043 -1.15901 D13 -1.24200 0.00000 0.00000 0.00023 0.00023 -1.24176 D14 0.95487 -0.00000 0.00000 0.00018 0.00018 0.95505 D15 2.99838 0.00000 0.00000 0.00038 0.00038 2.99876 D16 3.01523 0.00001 0.00000 0.00041 0.00041 3.01564 D17 -1.07109 0.00001 0.00000 0.00035 0.00035 -1.07073 D18 0.97242 0.00001 0.00000 0.00055 0.00055 0.97297 D19 0.96671 0.00000 0.00000 -0.00020 -0.00020 0.96651 D20 -1.16472 0.00000 0.00000 -0.00018 -0.00018 -1.16490 D21 3.08356 -0.00001 0.00000 -0.00032 -0.00032 3.08325 D22 -1.07904 -0.00000 0.00000 -0.00044 -0.00044 -1.07948 D23 3.07272 -0.00000 0.00000 -0.00042 -0.00042 3.07229 D24 1.03781 -0.00001 0.00000 -0.00056 -0.00056 1.03726 D25 3.13579 0.00000 0.00000 -0.00027 -0.00027 3.13552 D26 1.00437 0.00000 0.00000 -0.00026 -0.00026 1.00411 D27 -1.03053 -0.00001 0.00000 -0.00039 -0.00039 -1.03092 D28 -3.11294 0.00000 0.00000 -0.00002 -0.00002 -3.11296 D29 -1.01571 0.00000 0.00000 -0.00005 -0.00005 -1.01576 D30 1.07727 0.00000 0.00000 -0.00004 -0.00004 1.07723 D31 1.01571 -0.00000 0.00000 0.00005 0.00005 1.01576 D32 3.11294 -0.00000 0.00000 0.00002 0.00002 3.11296 D33 -1.07727 -0.00000 0.00000 0.00004 0.00004 -1.07723 D34 -1.04861 0.00000 0.00000 0.00001 0.00001 -1.04860 D35 1.04861 -0.00000 0.00000 -0.00001 -0.00001 1.04860 D36 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D37 -0.88337 -0.00001 0.00000 -0.00029 -0.00029 -0.88366 D38 1.15944 -0.00001 0.00000 -0.00043 -0.00043 1.15901 D39 -3.08024 -0.00000 0.00000 -0.00023 -0.00023 -3.08047 D40 1.24200 -0.00000 0.00000 -0.00023 -0.00023 1.24176 D41 -2.99838 -0.00000 0.00000 -0.00038 -0.00038 -2.99876 D42 -0.95487 0.00000 0.00000 -0.00018 -0.00018 -0.95505 D43 -3.01523 -0.00001 0.00000 -0.00041 -0.00041 -3.01564 D44 -0.97242 -0.00001 0.00000 -0.00055 -0.00055 -0.97297 D45 1.07109 -0.00001 0.00000 -0.00035 -0.00035 1.07073 D46 0.79017 0.00000 0.00000 0.00060 0.00060 0.79077 D47 -1.23854 0.00000 0.00000 0.00049 0.00049 -1.23804 D48 3.09136 0.00000 0.00000 0.00038 0.00038 3.09174 D49 -1.30698 0.00001 0.00000 0.00079 0.00079 -1.30619 D50 2.94750 0.00001 0.00000 0.00069 0.00069 2.94818 D51 0.99421 0.00001 0.00000 0.00058 0.00058 0.99478 D52 2.99950 -0.00001 0.00000 0.00031 0.00031 2.99981 D53 0.97079 -0.00001 0.00000 0.00021 0.00021 0.97100 D54 -0.98250 -0.00001 0.00000 0.00010 0.00010 -0.98240 D55 -0.79017 -0.00000 0.00000 -0.00060 -0.00060 -0.79077 D56 -2.99950 0.00001 0.00000 -0.00031 -0.00031 -2.99981 D57 1.30698 -0.00001 0.00000 -0.00079 -0.00079 1.30619 D58 1.23854 -0.00000 0.00000 -0.00049 -0.00049 1.23804 D59 -0.97079 0.00001 0.00000 -0.00021 -0.00021 -0.97100 D60 -2.94750 -0.00001 0.00000 -0.00069 -0.00069 -2.94818 D61 -3.09136 -0.00000 0.00000 -0.00038 -0.00038 -3.09174 D62 0.98250 0.00001 0.00000 -0.00010 -0.00010 0.98240 D63 -0.99421 -0.00001 0.00000 -0.00058 -0.00058 -0.99478 D64 -3.13540 -0.00001 0.00000 -0.00021 -0.00021 -3.13561 D65 -1.01262 -0.00001 0.00000 -0.00003 -0.00003 -1.01265 D66 1.01262 0.00001 0.00000 0.00003 0.00003 1.01265 D67 3.13540 0.00001 0.00000 0.00021 0.00021 3.13561 D68 -1.06139 -0.00000 0.00000 -0.00009 -0.00009 -1.06148 D69 1.06139 0.00000 0.00000 0.00009 0.00009 1.06148 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.239667D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5331 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,18) 1.529 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R15 R(5,9) 1.583 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9761 -DE/DX = -0.0001 ! ! R20 R(9,11) 0.9761 -DE/DX = -0.0001 ! ! R21 R(18,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2982 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.2355 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.1774 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.8458 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.6707 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0356 -DE/DX = 0.0 ! ! A8 A(1,2,17) 107.7442 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.5103 -DE/DX = 0.0 ! ! A10 A(3,2,17) 107.7442 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.5103 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1291 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2982 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.2355 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.1774 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.8458 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6707 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.4428 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5729 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.1139 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.8299 -DE/DX = 0.0 ! ! A22 A(5,4,13) 104.7022 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.478 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.6048 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.9547 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.742 -DE/DX = 0.0 ! ! A27 A(4,5,12) 113.0449 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.742 -DE/DX = 0.0 ! ! A29 A(6,5,12) 113.0449 -DE/DX = 0.0 ! ! A30 A(9,5,12) 102.9657 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5729 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.8299 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.1139 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.478 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7022 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.6048 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.1951 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.1951 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.8689 -DE/DX = 0.0 ! ! A40 A(2,18,19) 111.1128 -DE/DX = 0.0 ! ! A41 A(2,18,20) 111.1128 -DE/DX = 0.0 ! ! A42 A(2,18,21) 110.9153 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.9093 -DE/DX = 0.0 ! ! A44 A(19,18,21) 107.821 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3881 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 61.8247 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -179.6678 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.7336 -DE/DX = 0.0 ! ! D5 D(22,1,2,17) -176.0536 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -57.5461 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6752 -DE/DX = 0.0 ! ! D8 D(23,1,2,17) -59.4624 -DE/DX = 0.0 ! ! D9 D(23,1,2,18) 59.0451 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.6132 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.4845 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.4311 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.1612 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.7102 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.7946 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.76 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.3687 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.7157 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.3881 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.7336 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 176.6752 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -61.8247 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 176.0536 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 59.4624 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 179.6678 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.5461 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.0451 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) -178.3582 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -58.1958 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) 61.723 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) 58.1958 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 178.3582 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) -61.723 -DE/DX = 0.0 ! ! D34 D(17,2,18,19) -60.0812 -DE/DX = 0.0 ! ! D35 D(17,2,18,20) 60.0812 -DE/DX = 0.0 ! ! D36 D(17,2,18,21) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -50.6132 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) 66.4311 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -176.4845 -DE/DX = 0.0 ! ! D40 D(15,3,4,5) 71.1612 -DE/DX = 0.0 ! ! D41 D(15,3,4,13) -171.7946 -DE/DX = 0.0 ! ! D42 D(15,3,4,14) -54.7102 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -172.76 -DE/DX = 0.0 ! ! D44 D(16,3,4,13) -55.7157 -DE/DX = 0.0 ! ! D45 D(16,3,4,14) 61.3687 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 45.2733 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.963 -DE/DX = 0.0 ! ! D48 D(3,4,5,12) 177.1216 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -74.8844 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 168.8793 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) 56.9639 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 171.8587 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 55.6224 -DE/DX = 0.0 ! ! D54 D(14,4,5,12) -56.293 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -45.2733 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -171.8587 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 74.8844 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 70.963 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.6224 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.8793 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -177.1216 -DE/DX = 0.0 ! ! D62 D(12,5,6,7) 56.293 -DE/DX = 0.0 ! ! D63 D(12,5,6,8) -56.9639 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -179.6451 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -58.0191 -DE/DX = 0.0 ! ! D66 D(6,5,9,10) 58.0191 -DE/DX = 0.0 ! ! D67 D(6,5,9,11) 179.6451 -DE/DX = 0.0 ! ! D68 D(12,5,9,10) -60.813 -DE/DX = 0.0 ! ! D69 D(12,5,9,11) 60.813 -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 0.379126D+01 0.963642D+01 0.321436D+02 x 0.305343D+01 0.776105D+01 0.258881D+02 y 0.831425D+00 0.211327D+01 0.704911D+01 z -0.208780D+01 -0.530667D+01 -0.177011D+02 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 0.107775D+03 0.159707D+02 0.177698D+02 aniso 0.973143D+01 0.144205D+01 0.160450D+01 xx 0.110214D+03 0.163321D+02 0.181719D+02 yx 0.356844D+01 0.528788D+00 0.588356D+00 yy 0.104098D+03 0.154257D+02 0.171634D+02 zx -0.154168D+01 -0.228453D+00 -0.254188D+00 zy -0.243994D+01 -0.361562D+00 -0.402292D+00 zz 0.109014D+03 0.161542D+02 0.179739D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00010352 0.00205454 0.05061514 6 2.32078368 -0.62573591 -1.57566582 6 4.72378474 -0.55318841 0.05061514 6 4.54608399 -2.30255740 2.35310062 6 2.16690572 -1.93483934 3.88462957 6 -0.23269205 -1.74083836 2.35310062 1 -1.82075655 -1.20824306 3.56226881 1 -0.62393317 -3.67937811 1.74180724 8 2.47795430 0.71137951 5.24448491 1 1.02534556 1.12582561 6.30309628 1 3.98707343 0.77769066 6.30309628 1 2.01279218 -3.24594695 5.45767076 1 4.47714246 -4.27898171 1.74180724 1 6.21436384 -2.15272761 3.56226881 1 5.06928064 1.39127860 0.67044260 1 6.36289994 -1.10750735 -1.07565503 1 2.09297297 -2.56381578 -2.28129908 6 2.52848883 1.14129767 -3.85219423 1 4.15205980 0.64934226 -5.03009817 1 0.83509411 1.03923347 -5.03009817 1 2.75920792 3.10412028 -3.24442798 1 0.11491786 1.97363691 0.67044260 1 -1.72287293 -0.15706888 -1.07565503 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.379126D+01 0.963642D+01 0.321436D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.379126D+01 0.963642D+01 0.321436D+02 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 0.107775D+03 0.159707D+02 0.177698D+02 aniso 0.973143D+01 0.144205D+01 0.160450D+01 xx 0.107886D+03 0.159871D+02 0.177881D+02 yx -0.622234D+00 -0.922055D-01 -0.102592D+00 yy 0.102666D+03 0.152135D+02 0.169273D+02 zx -0.277006D+00 -0.410480D-01 -0.456721D-01 zy -0.235660D+01 -0.349212D+00 -0.388551D+00 zz 0.112773D+03 0.167113D+02 0.185938D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\ 05-Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C7H15O(+1) protonated cis 4-methylcyclohexanol iso mer 1\\1,1\C,0.0217275052,0.0048140924,-0.0149441589\C,0.0051399646,-0 .0018785557,1.5208849634\C,1.4423224713,0.0048140893,2.0626899855\C,2. 2634853311,1.1797413388,1.5189958024\C,2.2060078637,1.3123200978,0.016 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 1 hours 39 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 19.8 seconds. File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:13:15 2021.