Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262204/Gau-135646.inp" -scrdir="/scratch/webmo-1704971/262204/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 135647. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C9H10O cinnamyl alcohol C1 isomer 2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49218 B2 1.33462 B3 1.46857 B4 1.40088 B5 1.38991 B6 1.38979 B7 1.39383 B8 1.40274 B9 1.08295 B10 1.08378 B11 1.08339 B12 1.08367 B13 1.08465 B14 1.08817 B15 1.08586 B16 1.43392 B17 0.96315 B18 1.09645 B19 1.09901 A1 123.70053 A2 127.64356 A3 118.81613 A4 121.29066 A5 120.04608 A6 119.42297 A7 117.89038 A8 119.93855 A9 119.62401 A10 120.34236 A11 120.15617 A12 119.62752 A13 114.64254 A14 115.09801 A15 108.67484 A16 108.64696 A17 110.25636 A18 109.59472 D1 -178.07033 D2 -174.73442 D3 179.46942 D4 0.13468 D5 0.11228 D6 -0.42942 D7 -179.28046 D8 179.97001 D9 179.93154 D10 -179.87239 D11 179.90338 D12 4.94332 D13 -179.6062 D14 0. D15 -167.50433 D16 121.64075 D17 -119.69634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4922 estimate D2E/DX2 ! ! R2 R(1,17) 1.4339 estimate D2E/DX2 ! ! R3 R(1,19) 1.0964 estimate D2E/DX2 ! ! R4 R(1,20) 1.099 estimate D2E/DX2 ! ! R5 R(2,3) 1.3346 estimate D2E/DX2 ! ! R6 R(2,16) 1.0859 estimate D2E/DX2 ! ! R7 R(3,4) 1.4686 estimate D2E/DX2 ! ! R8 R(3,15) 1.0882 estimate D2E/DX2 ! ! R9 R(4,5) 1.4009 estimate D2E/DX2 ! ! R10 R(4,9) 1.4027 estimate D2E/DX2 ! ! R11 R(5,6) 1.3899 estimate D2E/DX2 ! ! R12 R(5,14) 1.0846 estimate D2E/DX2 ! ! R13 R(6,7) 1.3898 estimate D2E/DX2 ! ! R14 R(6,13) 1.0837 estimate D2E/DX2 ! ! R15 R(7,8) 1.3938 estimate D2E/DX2 ! ! R16 R(7,12) 1.0834 estimate D2E/DX2 ! ! R17 R(8,9) 1.3867 estimate D2E/DX2 ! ! R18 R(8,11) 1.0838 estimate D2E/DX2 ! ! R19 R(9,10) 1.0829 estimate D2E/DX2 ! ! R20 R(17,18) 0.9632 estimate D2E/DX2 ! ! A1 A(2,1,17) 108.6748 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.2564 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.5947 estimate D2E/DX2 ! ! A4 A(17,1,19) 110.8166 estimate D2E/DX2 ! ! A5 A(17,1,20) 109.5579 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.9279 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.7005 estimate D2E/DX2 ! ! A8 A(1,2,16) 115.098 estimate D2E/DX2 ! ! A9 A(3,2,16) 121.2003 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.6436 estimate D2E/DX2 ! ! A11 A(2,3,15) 117.7132 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.6425 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.8161 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.2934 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.8904 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.2907 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.0814 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.6275 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0461 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.7977 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1562 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.423 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.3424 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.2344 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.4548 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.9208 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.624 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.8934 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9386 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.1676 estimate D2E/DX2 ! ! A31 A(1,17,18) 108.647 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -179.6062 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 121.6408 estimate D2E/DX2 ! ! D4 D(19,1,2,16) -57.9655 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -119.6963 estimate D2E/DX2 ! ! D6 D(20,1,2,16) 60.6975 estimate D2E/DX2 ! ! D7 D(2,1,17,18) -167.5043 estimate D2E/DX2 ! ! D8 D(19,1,17,18) 71.1978 estimate D2E/DX2 ! ! D9 D(20,1,17,18) -47.785 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.0703 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 2.2605 estimate D2E/DX2 ! ! D12 D(16,2,3,4) 1.5128 estimate D2E/DX2 ! ! D13 D(16,2,3,15) -178.1564 estimate D2E/DX2 ! ! D14 D(2,3,4,5) -174.7344 estimate D2E/DX2 ! ! D15 D(2,3,4,9) 5.1586 estimate D2E/DX2 ! ! D16 D(15,3,4,5) 4.9433 estimate D2E/DX2 ! ! D17 D(15,3,4,9) -175.1637 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 179.4694 estimate D2E/DX2 ! ! D19 D(3,4,5,14) -0.3005 estimate D2E/DX2 ! ! D20 D(9,4,5,6) -0.4294 estimate D2E/DX2 ! ! D21 D(9,4,5,14) 179.8006 estimate D2E/DX2 ! ! D22 D(3,4,9,8) -179.4052 estimate D2E/DX2 ! ! D23 D(3,4,9,10) 0.8256 estimate D2E/DX2 ! ! D24 D(5,4,9,8) 0.4888 estimate D2E/DX2 ! ! D25 D(5,4,9,10) -179.2805 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.1347 estimate D2E/DX2 ! ! D27 D(4,5,6,13) -179.8806 estimate D2E/DX2 ! ! D28 D(14,5,6,7) 179.9034 estimate D2E/DX2 ! ! D29 D(14,5,6,13) -0.1119 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.1123 estimate D2E/DX2 ! ! D31 D(5,6,7,12) 179.9315 estimate D2E/DX2 ! ! D32 D(13,6,7,8) -179.8724 estimate D2E/DX2 ! ! D33 D(13,6,7,12) -0.0531 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -0.0519 estimate D2E/DX2 ! ! D35 D(6,7,8,11) 179.7212 estimate D2E/DX2 ! ! D36 D(12,7,8,9) -179.8714 estimate D2E/DX2 ! ! D37 D(12,7,8,11) -0.0982 estimate D2E/DX2 ! ! D38 D(7,8,9,4) -0.2562 estimate D2E/DX2 ! ! D39 D(7,8,9,10) 179.5148 estimate D2E/DX2 ! ! D40 D(11,8,9,4) 179.97 estimate D2E/DX2 ! ! D41 D(11,8,9,10) -0.259 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= 102 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.492179 3 6 0 1.110333 0.000000 2.232694 4 6 0 1.211684 -0.039156 3.697239 5 6 0 2.475281 0.080554 4.290074 6 6 0 2.629425 0.061192 5.671279 7 6 0 1.518144 -0.081801 6.493545 8 6 0 0.253846 -0.207329 5.920349 9 6 0 0.102021 -0.189067 4.542142 10 1 0 -0.889006 -0.296184 4.118865 11 1 0 -0.617768 -0.323800 6.553830 12 1 0 1.632879 -0.098624 7.570716 13 1 0 3.618168 0.157639 6.104199 14 1 0 3.347051 0.194073 3.654788 15 1 0 2.065437 0.037998 1.712648 16 1 0 -0.983315 -0.006758 1.952767 17 8 0 1.358421 0.000000 -0.459135 18 1 0 1.364874 0.197454 -1.401808 19 1 0 -0.539613 -0.875731 -0.379613 20 1 0 -0.512924 0.899386 -0.368570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492179 0.000000 3 C 2.493544 1.334616 0.000000 4 C 3.890924 2.516347 1.468570 0.000000 5 C 4.953609 3.736538 2.470301 1.400878 0.000000 6 C 6.251481 4.937863 3.759687 2.432466 1.389914 7 C 6.669151 5.227342 4.281104 2.813372 2.407852 8 C 5.929415 4.440283 3.791485 2.426511 2.770459 9 C 4.547220 3.057520 2.527052 1.402743 2.401790 10 H 4.224110 2.788823 2.764548 2.157946 3.389642 11 H 6.590840 5.109480 4.665125 3.404119 3.854224 12 H 7.745435 6.294809 5.364444 3.896763 3.391807 13 H 7.097693 5.864019 4.615478 3.409303 2.145503 14 H 4.959626 3.989648 2.657617 2.148486 1.084647 15 H 2.683400 2.077518 1.088171 2.161816 2.610155 16 H 2.186379 1.085861 2.112289 2.803971 4.175226 17 O 1.433915 2.377590 2.703238 4.159148 4.879432 18 H 1.966452 3.205781 3.648751 5.106832 5.800361 19 H 1.096446 2.135812 3.211444 4.515265 5.640039 20 H 1.099013 2.129407 3.195377 4.515080 5.594893 6 7 8 9 10 6 C 0.000000 7 C 1.389790 0.000000 8 C 2.403646 1.393829 0.000000 9 C 2.779451 2.413479 1.386664 0.000000 10 H 3.862262 3.388132 2.135264 1.082947 0.000000 11 H 3.386943 2.150423 1.083778 2.140826 2.450181 12 H 2.150931 1.083395 2.153430 3.394696 4.279511 13 H 1.083668 2.149192 3.389051 3.863097 4.945921 14 H 2.144500 3.388148 3.855102 3.385914 4.289511 15 H 3.998672 4.813612 4.587679 3.451463 3.824957 16 H 5.184962 5.184746 4.160830 2.813549 2.187383 17 O 6.261084 6.954996 6.477723 5.160142 5.108497 18 H 7.186529 7.901776 7.417022 6.088903 5.983434 19 H 6.894484 7.218378 6.384815 5.010676 4.549094 20 H 6.859789 7.223337 6.431428 5.067345 4.659174 11 12 13 14 15 11 H 0.000000 12 H 2.479955 0.000000 13 H 4.286853 2.481474 0.000000 14 H 4.938869 4.284688 2.464639 0.000000 15 H 5.546849 5.875605 4.659508 2.332125 0.000000 16 H 4.626437 6.197924 6.199602 4.657175 3.058520 17 O 7.293274 8.035146 6.943246 4.573476 2.284285 18 H 8.215518 8.981407 7.837031 5.431225 3.196255 19 H 6.955815 8.278366 7.771410 5.703247 3.463919 20 H 7.030420 8.284489 7.714458 5.619991 3.423654 16 17 18 19 20 16 H 0.000000 17 O 3.361702 0.000000 18 H 4.099861 0.963151 0.000000 19 H 2.528237 2.091832 2.413230 0.000000 20 H 2.535936 2.078228 2.255308 1.775352 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342035 -0.540965 0.031757 2 6 0 -1.867384 -0.765284 0.072803 3 6 0 -0.966643 0.216841 0.000011 4 6 0 0.496684 0.093075 -0.007210 5 6 0 1.273064 1.258760 0.022318 6 6 0 2.661775 1.201237 0.028092 7 6 0 3.307384 -0.029209 0.001518 8 6 0 2.550390 -1.199044 -0.033206 9 6 0 1.165010 -1.139784 -0.040188 10 1 0 0.597481 -2.061438 -0.075378 11 1 0 3.045509 -2.162778 -0.058664 12 1 0 4.389600 -0.079615 0.004764 13 1 0 3.238640 2.118263 0.053110 14 1 0 0.776228 2.222663 0.044772 15 1 0 -1.335823 1.238907 -0.056583 16 1 0 -1.561710 -1.803472 0.161246 17 8 0 -3.589109 0.865818 -0.094851 18 1 0 -4.522584 1.031084 0.075360 19 1 0 -3.786608 -1.091583 -0.805720 20 1 0 -3.797331 -0.912341 0.960528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1879565 0.6146753 0.5381727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 466.3304595923 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.16D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.306490570 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0042 ********************************************************************** 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) (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) (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 -- -19.13251 -10.22998 -10.18235 -10.17339 -10.17315 Alpha occ. eigenvalues -- -10.17266 -10.17189 -10.17178 -10.17119 -10.16862 Alpha occ. eigenvalues -- -1.03100 -0.86215 -0.80092 -0.75164 -0.74794 Alpha occ. eigenvalues -- -0.68186 -0.61510 -0.60091 -0.55696 -0.53590 Alpha occ. eigenvalues -- -0.50320 -0.47090 -0.46419 -0.45409 -0.43691 Alpha occ. eigenvalues -- -0.42285 -0.42099 -0.37722 -0.37166 -0.35758 Alpha occ. eigenvalues -- -0.34538 -0.33897 -0.30330 -0.28981 -0.25683 Alpha occ. eigenvalues -- -0.22372 Alpha virt. eigenvalues -- -0.04031 -0.01274 -0.00612 0.00697 0.01480 Alpha virt. eigenvalues -- 0.02953 0.03318 0.03774 0.04729 0.05143 Alpha virt. eigenvalues -- 0.05316 0.06276 0.06512 0.07639 0.08875 Alpha virt. eigenvalues -- 0.09056 0.09494 0.10090 0.11843 0.12387 Alpha virt. eigenvalues -- 0.13114 0.14231 0.14296 0.14879 0.15146 Alpha virt. eigenvalues -- 0.15776 0.16118 0.16347 0.16765 0.17014 Alpha virt. eigenvalues -- 0.18226 0.19068 0.19388 0.19736 0.19957 Alpha virt. eigenvalues -- 0.20331 0.20869 0.20969 0.21774 0.22118 Alpha virt. eigenvalues -- 0.22842 0.23104 0.23526 0.24557 0.25209 Alpha virt. eigenvalues -- 0.25701 0.25948 0.26949 0.27426 0.28612 Alpha virt. eigenvalues -- 0.29205 0.29879 0.30730 0.30986 0.32500 Alpha virt. eigenvalues -- 0.33268 0.33826 0.35280 0.36572 0.38990 Alpha virt. eigenvalues -- 0.41579 0.45127 0.45841 0.46981 0.47706 Alpha virt. eigenvalues -- 0.49182 0.49957 0.50806 0.51826 0.52625 Alpha virt. eigenvalues -- 0.52901 0.53158 0.53906 0.54513 0.54734 Alpha virt. eigenvalues -- 0.55620 0.57148 0.57510 0.58022 0.59285 Alpha virt. eigenvalues -- 0.59752 0.60972 0.62398 0.62767 0.63564 Alpha virt. eigenvalues -- 0.64469 0.64792 0.65499 0.66568 0.67539 Alpha virt. eigenvalues -- 0.68364 0.69096 0.70377 0.70610 0.72340 Alpha virt. eigenvalues -- 0.74202 0.75423 0.75715 0.77245 0.78303 Alpha virt. eigenvalues -- 0.78349 0.80165 0.80349 0.81335 0.82413 Alpha virt. eigenvalues -- 0.83355 0.83792 0.84001 0.85073 0.86219 Alpha virt. eigenvalues -- 0.87194 0.87680 0.90586 0.95805 0.96365 Alpha virt. eigenvalues -- 0.97587 0.98923 1.02768 1.04033 1.04269 Alpha virt. eigenvalues -- 1.07024 1.09386 1.10515 1.11235 1.11722 Alpha virt. eigenvalues -- 1.14272 1.15687 1.19067 1.21136 1.22464 Alpha virt. eigenvalues -- 1.23065 1.23553 1.24658 1.26623 1.29896 Alpha virt. eigenvalues -- 1.31690 1.32748 1.33612 1.34047 1.34900 Alpha virt. eigenvalues -- 1.35727 1.36738 1.38175 1.39406 1.42240 Alpha virt. eigenvalues -- 1.46202 1.48467 1.49967 1.51187 1.53189 Alpha virt. eigenvalues -- 1.53944 1.56649 1.58123 1.59341 1.60791 Alpha virt. eigenvalues -- 1.61652 1.65539 1.67554 1.69784 1.72018 Alpha virt. eigenvalues -- 1.73544 1.76320 1.78372 1.78504 1.83221 Alpha virt. eigenvalues -- 1.89151 1.89738 1.91055 1.93953 2.00272 Alpha virt. eigenvalues -- 2.04175 2.06001 2.09958 2.10906 2.18500 Alpha virt. eigenvalues -- 2.18894 2.22335 2.23954 2.27291 2.28031 Alpha virt. eigenvalues -- 2.33838 2.34502 2.35425 2.38809 2.41655 Alpha virt. eigenvalues -- 2.53546 2.57592 2.58808 2.64364 2.64746 Alpha virt. eigenvalues -- 2.66407 2.67314 2.67859 2.69406 2.73786 Alpha virt. eigenvalues -- 2.75059 2.77159 2.77768 2.78817 2.80178 Alpha virt. eigenvalues -- 2.82115 2.84240 2.84578 2.85151 2.86512 Alpha virt. eigenvalues -- 2.91325 2.93238 2.98124 2.98945 2.99561 Alpha virt. eigenvalues -- 3.08292 3.10174 3.10256 3.11707 3.13465 Alpha virt. eigenvalues -- 3.13895 3.18800 3.20358 3.22296 3.23405 Alpha virt. eigenvalues -- 3.25248 3.29454 3.30420 3.30485 3.31530 Alpha virt. eigenvalues -- 3.33692 3.34617 3.35534 3.39237 3.40431 Alpha virt. eigenvalues -- 3.42537 3.44619 3.45829 3.47089 3.49160 Alpha virt. eigenvalues -- 3.52586 3.55015 3.55367 3.56509 3.57988 Alpha virt. eigenvalues -- 3.58719 3.60241 3.62418 3.63521 3.64310 Alpha virt. eigenvalues -- 3.66425 3.70263 3.71138 3.73886 3.74520 Alpha virt. eigenvalues -- 3.75909 3.76408 3.77710 3.79864 3.84368 Alpha virt. eigenvalues -- 3.85543 3.88122 3.89445 3.92930 3.94024 Alpha virt. eigenvalues -- 3.95333 3.97916 3.99306 4.07546 4.13568 Alpha virt. eigenvalues -- 4.16428 4.18983 4.26882 4.43536 4.54963 Alpha virt. eigenvalues -- 4.58472 4.66583 4.80122 4.83002 5.01411 Alpha virt. eigenvalues -- 5.11375 5.30563 5.44424 5.82611 6.88000 Alpha virt. eigenvalues -- 6.99385 7.02049 7.15425 7.32526 23.67736 Alpha virt. eigenvalues -- 23.85003 23.95858 24.01078 24.04063 24.08431 Alpha virt. eigenvalues -- 24.14411 24.15426 24.28018 49.95243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.857609 -0.373669 -1.087041 0.345964 -0.096816 -0.011947 2 C -0.373669 7.712546 1.066592 -1.871733 -0.156761 -0.243865 3 C -1.087041 1.066592 11.104938 -5.479742 1.959639 -1.108494 4 C 0.345964 -1.871733 -5.479742 11.607204 -1.745030 1.239925 5 C -0.096816 -0.156761 1.959639 -1.745030 7.407697 -0.729446 6 C -0.011947 -0.243865 -1.108494 1.239925 -0.729446 6.125723 7 C 0.005911 -0.009247 -0.117665 -0.236161 0.076012 0.405955 8 C -0.244487 -0.262957 0.496397 -0.222540 -0.375803 0.365015 9 C -0.041715 0.251855 -1.114449 1.317130 -0.706703 -0.110083 10 H 0.004964 0.009683 -0.037444 -0.035130 0.010351 -0.004253 11 H 0.000042 0.002017 -0.003997 0.033432 -0.005080 0.021395 12 H -0.000008 -0.000140 0.002914 -0.008163 0.036337 -0.079363 13 H 0.000023 0.000580 0.002622 0.020283 -0.035673 0.403476 14 H 0.000062 0.001424 -0.014692 -0.078407 0.454815 -0.059726 15 H -0.057720 0.022168 0.460874 -0.123782 0.001246 0.002570 16 H -0.092930 0.430053 -0.007700 -0.052765 -0.005992 0.002199 17 O 0.010228 -0.264527 0.201920 0.170922 -0.002460 0.006524 18 H 0.111984 0.020304 -0.082431 -0.015606 0.001144 -0.000559 19 H 0.489166 -0.119843 -0.010756 0.003022 -0.002256 0.000475 20 H 0.405735 -0.098911 0.041268 0.009542 0.002456 0.000594 7 8 9 10 11 12 1 C 0.005911 -0.244487 -0.041715 0.004964 0.000042 -0.000008 2 C -0.009247 -0.262957 0.251855 0.009683 0.002017 -0.000140 3 C -0.117665 0.496397 -1.114449 -0.037444 -0.003997 0.002914 4 C -0.236161 -0.222540 1.317130 -0.035130 0.033432 -0.008163 5 C 0.076012 -0.375803 -0.706703 0.010351 -0.005080 0.036337 6 C 0.405955 0.365015 -0.110083 -0.004253 0.021395 -0.079363 7 C 5.113118 0.295891 0.185792 0.021968 -0.072004 0.434083 8 C 0.295891 7.719705 -1.721477 -0.093129 0.398756 -0.074791 9 C 0.185792 -1.721477 7.969754 0.443697 -0.040152 0.024752 10 H 0.021968 -0.093129 0.443697 0.610443 -0.006956 -0.000445 11 H -0.072004 0.398756 -0.040152 -0.006956 0.597361 -0.005682 12 H 0.434083 -0.074791 0.024752 -0.000445 -0.005682 0.594807 13 H -0.068900 0.020409 -0.007819 0.000118 -0.000438 -0.005808 14 H 0.027886 -0.009575 0.006396 -0.000500 0.000106 -0.000421 15 H -0.000726 0.007421 0.000935 -0.000221 0.000026 -0.000003 16 H -0.002045 0.010642 0.011305 0.001821 0.000067 -0.000001 17 O -0.000142 -0.002308 0.018218 -0.000045 0.000000 0.000000 18 H 0.000047 -0.000998 -0.007237 0.000002 -0.000000 0.000000 19 H -0.000042 -0.000604 0.003133 -0.000004 0.000000 -0.000000 20 H -0.000010 0.000309 0.001476 0.000059 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000023 0.000062 -0.057720 -0.092930 0.010228 0.111984 2 C 0.000580 0.001424 0.022168 0.430053 -0.264527 0.020304 3 C 0.002622 -0.014692 0.460874 -0.007700 0.201920 -0.082431 4 C 0.020283 -0.078407 -0.123782 -0.052765 0.170922 -0.015606 5 C -0.035673 0.454815 0.001246 -0.005992 -0.002460 0.001144 6 C 0.403476 -0.059726 0.002570 0.002199 0.006524 -0.000559 7 C -0.068900 0.027886 -0.000726 -0.002045 -0.000142 0.000047 8 C 0.020409 -0.009575 0.007421 0.010642 -0.002308 -0.000998 9 C -0.007819 0.006396 0.000935 0.011305 0.018218 -0.007237 10 H 0.000118 -0.000500 -0.000221 0.001821 -0.000045 0.000002 11 H -0.000438 0.000106 0.000026 0.000067 0.000000 -0.000000 12 H -0.005808 -0.000421 -0.000003 -0.000001 0.000000 0.000000 13 H 0.594984 -0.006338 -0.000053 -0.000000 0.000000 -0.000000 14 H -0.006338 0.586825 0.007678 0.000104 -0.000189 0.000005 15 H -0.000053 0.007678 0.554333 0.008436 0.005690 -0.001872 16 H -0.000000 0.000104 0.008436 0.618907 0.007787 -0.000544 17 O 0.000000 -0.000189 0.005690 0.007787 8.159289 0.199576 18 H -0.000000 0.000005 -0.001872 -0.000544 0.199576 0.533278 19 H 0.000000 0.000001 -0.000694 -0.000906 -0.039365 -0.004612 20 H 0.000000 -0.000004 0.000545 -0.001420 -0.040013 -0.013337 19 20 1 C 0.489166 0.405735 2 C -0.119843 -0.098911 3 C -0.010756 0.041268 4 C 0.003022 0.009542 5 C -0.002256 0.002456 6 C 0.000475 0.000594 7 C -0.000042 -0.000010 8 C -0.000604 0.000309 9 C 0.003133 0.001476 10 H -0.000004 0.000059 11 H 0.000000 -0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000001 -0.000004 15 H -0.000694 0.000545 16 H -0.000906 -0.001420 17 O -0.039365 -0.040013 18 H -0.004612 -0.013337 19 H 0.627824 -0.063290 20 H -0.063290 0.638544 Mulliken charges: 1 1 C -0.225355 2 C -0.115568 3 C -0.272751 4 C 1.121636 5 C -0.087676 6 C -0.226117 7 C -0.059720 8 C -0.305877 9 C -0.484808 10 H 0.075021 11 H 0.081107 12 H 0.081933 13 H 0.082534 14 H 0.084551 15 H 0.113149 16 H 0.072982 17 O -0.431106 18 H 0.260856 19 H 0.118752 20 H 0.116457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009855 2 C -0.042587 3 C -0.159602 4 C 1.121636 5 C -0.003125 6 C -0.143583 7 C 0.022213 8 C -0.224770 9 C -0.409787 17 O -0.170251 Electronic spatial extent (au): = 2017.6077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5695 Y= -1.0217 Z= 0.3954 Tot= 1.9140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0966 YY= -55.3522 ZZ= -65.1234 XY= 2.4488 XZ= -1.7131 YZ= 0.4618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7608 YY= -0.4948 ZZ= -10.2660 XY= 2.4488 XZ= -1.7131 YZ= 0.4618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.9743 YYY= 2.4811 ZZZ= -0.0377 XYY= -1.9093 XXY= 0.8465 XXZ= 7.2710 XZZ= -12.7644 YZZ= 0.2873 YYZ= 0.3514 XYZ= -1.2062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1721.5375 YYYY= -385.8280 ZZZZ= -84.5673 XXXY= -49.1268 XXXZ= -29.5382 YYYX= -11.4359 YYYZ= 0.9844 ZZZX= -0.3518 ZZZY= -0.1936 XXYY= -409.6070 XXZZ= -413.1191 YYZZ= -90.4867 XXYZ= 8.7791 YYXZ= -1.2454 ZZXY= -0.8633 N-N= 4.663304595923D+02 E-N=-1.920216163588D+03 KE= 4.225135506795D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009964936 0.005896883 0.000101270 2 6 0.000104011 -0.001299953 0.003126858 3 6 0.002788260 -0.000014582 0.000389760 4 6 -0.002101654 0.001108118 -0.000382650 5 6 0.000137921 0.000082289 -0.000007922 6 6 -0.000270204 -0.000112515 -0.000014688 7 6 0.000027526 0.000019710 0.000305449 8 6 -0.000212767 -0.000140153 0.000066218 9 6 0.000757906 0.000190932 0.000660482 10 1 -0.000190222 -0.000083266 0.000004955 11 1 -0.000038523 -0.000040036 0.000149768 12 1 -0.000025788 0.000000749 0.000050944 13 1 0.000048457 -0.000015030 0.000032707 14 1 -0.000217380 -0.000055968 -0.000121520 15 1 -0.002903405 -0.000830152 0.000248361 16 1 -0.000337741 -0.000840175 -0.000192298 17 8 -0.004946609 -0.001068708 -0.004647785 18 1 -0.000157881 -0.000747182 0.000866194 19 1 -0.000627426 -0.001083514 -0.000540571 20 1 -0.001799417 -0.000967448 -0.000095534 ------------------------------------------------------------------- Cartesian Forces: Max 0.009964936 RMS 0.001938081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010617408 RMS 0.001719368 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00869 0.01182 0.01243 0.01761 0.01792 Eigenvalues --- 0.02085 0.02091 0.02143 0.02159 0.02192 Eigenvalues --- 0.02197 0.02211 0.02223 0.02228 0.02954 Eigenvalues --- 0.06525 0.07537 0.11287 0.13870 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22034 0.23467 0.25000 0.33212 Eigenvalues --- 0.33791 0.34078 0.35025 0.35295 0.35439 Eigenvalues --- 0.35542 0.35555 0.35587 0.35641 0.35912 Eigenvalues --- 0.40432 0.41996 0.42378 0.45850 0.46241 Eigenvalues --- 0.47178 0.47681 0.54801 0.58429 RFO step: Lambda=-1.45366949D-03 EMin= 8.69398489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04250290 RMS(Int)= 0.00098263 Iteration 2 RMS(Cart)= 0.00160698 RMS(Int)= 0.00013786 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00013786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81981 0.00432 0.00000 0.01294 0.01294 2.83275 R2 2.70971 -0.00363 0.00000 -0.00893 -0.00893 2.70077 R3 2.07198 0.00136 0.00000 0.00398 0.00398 2.07596 R4 2.07683 0.00008 0.00000 0.00024 0.00024 2.07707 R5 2.52206 -0.00106 0.00000 -0.00181 -0.00181 2.52024 R6 2.05198 0.00023 0.00000 0.00065 0.00065 2.05263 R7 2.77519 0.00057 0.00000 0.00159 0.00159 2.77678 R8 2.05634 -0.00270 0.00000 -0.00767 -0.00767 2.04868 R9 2.64728 -0.00009 0.00000 -0.00021 -0.00020 2.64707 R10 2.65080 0.00042 0.00000 0.00093 0.00093 2.65173 R11 2.62656 0.00030 0.00000 0.00063 0.00063 2.62719 R12 2.04969 -0.00011 0.00000 -0.00031 -0.00031 2.04938 R13 2.62632 0.00007 0.00000 0.00016 0.00016 2.62648 R14 2.04784 0.00006 0.00000 0.00016 0.00016 2.04799 R15 2.63395 -0.00009 0.00000 -0.00017 -0.00017 2.63378 R16 2.04732 0.00005 0.00000 0.00013 0.00013 2.04745 R17 2.62042 0.00024 0.00000 0.00050 0.00050 2.62092 R18 2.04804 0.00012 0.00000 0.00034 0.00034 2.04839 R19 2.04647 0.00018 0.00000 0.00050 0.00050 2.04698 R20 1.82009 -0.00100 0.00000 -0.00182 -0.00182 1.81827 A1 1.89673 0.01062 0.00000 0.05263 0.05235 1.94908 A2 1.92434 -0.00327 0.00000 -0.02138 -0.02125 1.90309 A3 1.91279 -0.00216 0.00000 -0.00246 -0.00323 1.90956 A4 1.93411 -0.00394 0.00000 -0.02243 -0.02215 1.91197 A5 1.91215 -0.00141 0.00000 0.01046 0.00983 1.92197 A6 1.88370 0.00000 0.00000 -0.01727 -0.01748 1.86622 A7 2.15898 0.00552 0.00000 0.02495 0.02494 2.18392 A8 2.00884 -0.00308 0.00000 -0.01445 -0.01446 1.99438 A9 2.11534 -0.00244 0.00000 -0.01045 -0.01046 2.10488 A10 2.22780 -0.00210 0.00000 -0.00948 -0.00949 2.21831 A11 2.05448 -0.00014 0.00000 -0.00263 -0.00264 2.05184 A12 2.00089 0.00224 0.00000 0.01210 0.01209 2.01298 A13 2.07373 -0.00043 0.00000 -0.00169 -0.00169 2.07204 A14 2.15188 0.00103 0.00000 0.00414 0.00413 2.15601 A15 2.05758 -0.00060 0.00000 -0.00244 -0.00245 2.05513 A16 2.11692 0.00017 0.00000 0.00069 0.00069 2.11761 A17 2.07836 -0.00032 0.00000 -0.00179 -0.00179 2.07657 A18 2.08789 0.00015 0.00000 0.00111 0.00111 2.08900 A19 2.09520 0.00027 0.00000 0.00117 0.00117 2.09637 A20 2.09087 -0.00013 0.00000 -0.00051 -0.00051 2.09036 A21 2.09712 -0.00015 0.00000 -0.00066 -0.00066 2.09646 A22 2.08432 -0.00024 0.00000 -0.00113 -0.00113 2.08319 A23 2.10037 0.00015 0.00000 0.00076 0.00076 2.10113 A24 2.09849 0.00009 0.00000 0.00037 0.00037 2.09886 A25 2.10233 -0.00011 0.00000 -0.00050 -0.00050 2.10184 A26 2.09301 -0.00005 0.00000 -0.00037 -0.00037 2.09264 A27 2.08783 0.00015 0.00000 0.00086 0.00086 2.08870 A28 2.10999 0.00050 0.00000 0.00222 0.00222 2.11221 A29 2.09332 -0.00017 0.00000 -0.00059 -0.00059 2.09273 A30 2.07987 -0.00034 0.00000 -0.00165 -0.00165 2.07821 A31 1.89625 -0.00020 0.00000 -0.00127 -0.00127 1.89498 D1 0.00000 0.00134 0.00000 0.03003 0.03027 0.03027 D2 -3.13472 0.00118 0.00000 0.02168 0.02192 -3.11280 D3 2.12303 0.00125 0.00000 0.02275 0.02258 2.14561 D4 -1.01169 0.00109 0.00000 0.01441 0.01423 -0.99746 D5 -2.08910 -0.00207 0.00000 -0.01294 -0.01300 -2.10209 D6 1.05937 -0.00223 0.00000 -0.02128 -0.02134 1.03803 D7 -2.92350 -0.00117 0.00000 -0.03706 -0.03752 -2.96102 D8 1.24264 -0.00156 0.00000 -0.03073 -0.03065 1.21199 D9 -0.83401 0.00176 0.00000 -0.00217 -0.00180 -0.83581 D10 -3.10791 -0.00094 0.00000 -0.03275 -0.03275 -3.14066 D11 0.03945 -0.00082 0.00000 -0.02741 -0.02742 0.01203 D12 0.02640 -0.00077 0.00000 -0.02392 -0.02391 0.00249 D13 -3.10942 -0.00065 0.00000 -0.01858 -0.01859 -3.12800 D14 -3.04969 0.00001 0.00000 -0.00006 -0.00005 -3.04974 D15 0.09003 0.00013 0.00000 0.00643 0.00645 0.09648 D16 0.08628 -0.00011 0.00000 -0.00530 -0.00531 0.08097 D17 -3.05718 0.00001 0.00000 0.00119 0.00119 -3.05600 D18 3.13233 0.00014 0.00000 0.00655 0.00653 3.13886 D19 -0.00525 0.00007 0.00000 0.00375 0.00375 -0.00150 D20 -0.00749 0.00002 0.00000 0.00040 0.00041 -0.00709 D21 3.13811 -0.00005 0.00000 -0.00239 -0.00238 3.13573 D22 -3.13121 -0.00015 0.00000 -0.00729 -0.00730 -3.13851 D23 0.01441 -0.00006 0.00000 -0.00336 -0.00337 0.01104 D24 0.00853 -0.00003 0.00000 -0.00086 -0.00086 0.00767 D25 -3.12903 0.00006 0.00000 0.00307 0.00307 -3.12596 D26 0.00235 -0.00001 0.00000 -0.00035 -0.00035 0.00200 D27 -3.13951 -0.00003 0.00000 -0.00120 -0.00120 -3.14071 D28 3.13991 0.00006 0.00000 0.00245 0.00245 -3.14083 D29 -0.00195 0.00004 0.00000 0.00160 0.00160 -0.00036 D30 0.00196 0.00002 0.00000 0.00075 0.00075 0.00271 D31 3.14040 -0.00001 0.00000 -0.00052 -0.00052 3.13988 D32 -3.13937 0.00004 0.00000 0.00161 0.00160 -3.13776 D33 -0.00093 0.00001 0.00000 0.00034 0.00034 -0.00058 D34 -0.00091 -0.00003 0.00000 -0.00121 -0.00121 -0.00212 D35 3.13673 -0.00004 0.00000 -0.00184 -0.00184 3.13489 D36 -3.13935 0.00000 0.00000 0.00005 0.00005 -3.13930 D37 -0.00171 -0.00001 0.00000 -0.00058 -0.00058 -0.00229 D38 -0.00447 0.00003 0.00000 0.00128 0.00128 -0.00319 D39 3.13312 -0.00006 0.00000 -0.00262 -0.00262 3.13050 D40 3.14107 0.00005 0.00000 0.00190 0.00191 -3.14021 D41 -0.00452 -0.00004 0.00000 -0.00199 -0.00199 -0.00651 Item Value Threshold Converged? Maximum Force 0.010617 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.189375 0.001800 NO RMS Displacement 0.043098 0.001200 NO Predicted change in Energy=-7.413921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012022 0.016644 -0.004409 2 6 0 0.042400 -0.012384 1.494029 3 6 0 1.148344 -0.010685 2.239363 4 6 0 1.228629 -0.039449 3.706296 5 6 0 2.484987 0.080079 4.314108 6 6 0 2.623398 0.062955 5.697342 7 6 0 1.503522 -0.077145 6.508511 8 6 0 0.245840 -0.203010 5.921233 9 6 0 0.110291 -0.186364 4.541044 10 1 0 -0.876354 -0.296297 4.107688 11 1 0 -0.632779 -0.319006 6.545366 12 1 0 1.606458 -0.092644 7.586965 13 1 0 3.607652 0.158179 6.140840 14 1 0 3.363505 0.189031 3.687657 15 1 0 2.101041 0.025129 1.723233 16 1 0 -0.938469 -0.034605 1.960120 17 8 0 1.329035 0.006839 -0.559348 18 1 0 1.265837 0.189631 -1.501896 19 1 0 -0.546757 -0.856295 -0.368489 20 1 0 -0.533664 0.909240 -0.341463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499027 0.000000 3 C 2.515251 1.333656 0.000000 4 C 3.905459 2.510378 1.469410 0.000000 5 C 4.976863 3.731973 2.469700 1.400770 0.000000 6 C 6.271474 4.933058 3.760162 2.433132 1.390247 7 C 6.682177 5.223418 4.284413 2.815918 2.409024 8 C 5.934319 4.435973 3.795743 2.428697 2.770698 9 C 4.551045 3.052733 2.531037 1.403234 2.400348 10 H 4.218588 2.784947 2.769768 2.158249 3.388640 11 H 6.589991 5.105476 4.670024 3.406363 3.854640 12 H 7.757778 6.290992 5.367814 3.899381 3.393116 13 H 7.121283 5.859434 4.615001 3.409665 2.145560 14 H 4.989339 3.985262 2.654125 2.147149 1.084484 15 H 2.710870 2.071701 1.084114 2.167444 2.619746 16 H 2.182988 1.086204 2.105549 2.783067 4.156255 17 O 1.429188 2.423254 2.804593 4.267077 5.009208 18 H 1.960725 3.242402 3.748459 5.213360 5.943419 19 H 1.098550 2.127972 3.223246 4.519193 5.656410 20 H 1.099139 2.133137 3.214977 4.515533 5.610178 6 7 8 9 10 6 C 0.000000 7 C 1.389872 0.000000 8 C 2.402841 1.393737 0.000000 9 C 2.777569 2.413286 1.386929 0.000000 10 H 3.860611 3.387593 2.134705 1.083213 0.000000 11 H 3.386403 2.150265 1.083960 2.141741 2.449922 12 H 2.151523 1.083466 2.153630 3.394839 4.279158 13 H 1.083751 2.148936 3.388284 3.861294 4.944347 14 H 2.145341 3.389337 3.855178 3.384168 4.288167 15 H 4.008469 4.823523 4.595326 3.456569 3.828031 16 H 5.163645 5.162653 4.137796 2.789999 2.164345 17 O 6.389420 7.070512 6.573833 5.247539 5.170770 18 H 7.327212 8.018371 7.503159 6.163909 6.024329 19 H 6.905737 7.218299 6.373036 4.998403 4.523095 20 H 6.866615 7.214238 6.408282 5.045186 4.622305 11 12 13 14 15 11 H 0.000000 12 H 2.479990 0.000000 13 H 4.286328 2.481727 0.000000 14 H 4.939119 4.286159 2.465495 0.000000 15 H 5.553843 5.885731 4.669350 2.340864 0.000000 16 H 4.604216 6.175872 6.179223 4.641269 3.049312 17 O 7.377795 8.151642 7.078667 4.712676 2.409669 18 H 8.283832 9.099620 7.993528 5.597470 3.335578 19 H 6.935233 8.277000 7.788430 5.730199 3.487555 20 H 6.996201 8.273080 7.728832 5.651587 3.462123 16 17 18 19 20 16 H 0.000000 17 O 3.389840 0.000000 18 H 4.110329 0.962186 0.000000 19 H 2.500206 2.073651 2.379931 0.000000 20 H 2.520317 2.081214 2.258904 1.765791 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339603 -0.541079 0.047439 2 6 0 -1.853172 -0.734777 0.056799 3 6 0 -0.951129 0.244988 -0.014024 4 6 0 0.511603 0.105130 -0.009448 5 6 0 1.298442 1.263634 0.020728 6 6 0 2.686935 1.194407 0.029739 7 6 0 3.323694 -0.040799 0.006277 8 6 0 2.557050 -1.204188 -0.029539 9 6 0 1.172001 -1.132632 -0.039185 10 1 0 0.597786 -2.050317 -0.077687 11 1 0 3.044573 -2.172009 -0.054337 12 1 0 4.405535 -0.099864 0.011582 13 1 0 3.271034 2.106960 0.054067 14 1 0 0.808715 2.231084 0.038453 15 1 0 -1.319648 1.262874 -0.072372 16 1 0 -1.538529 -1.771853 0.129687 17 8 0 -3.691422 0.837493 -0.087985 18 1 0 -4.635380 0.930217 0.073719 19 1 0 -3.770393 -1.113865 -0.785117 20 1 0 -3.767244 -0.951266 0.973169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2377326 0.6028395 0.5298128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 464.8832758087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.19D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000212 -0.000942 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.306993443 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002335192 -0.000516069 -0.001053983 2 6 0.001882333 0.000416905 -0.001913094 3 6 -0.000281584 0.000292435 -0.000407394 4 6 -0.000474556 -0.000297317 0.000067343 5 6 0.000120279 0.000000686 0.000167515 6 6 -0.000046413 0.000064216 -0.000009207 7 6 0.000138736 -0.000029055 0.000035813 8 6 -0.000028740 0.000037632 -0.000184661 9 6 0.000201811 -0.000026073 -0.000109449 10 1 -0.000097093 0.000033918 0.000140189 11 1 -0.000005243 0.000006257 -0.000075650 12 1 0.000015211 0.000011438 -0.000029960 13 1 0.000020035 0.000013387 -0.000014790 14 1 0.000016662 0.000012173 0.000022228 15 1 0.000566958 -0.000054991 -0.000605535 16 1 -0.000533687 -0.000123468 -0.000999822 17 8 -0.001720088 0.000653915 0.003547816 18 1 -0.000271782 -0.000279100 0.000407940 19 1 -0.001397887 -0.000446058 0.000258720 20 1 -0.000440143 0.000229167 0.000755980 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547816 RMS 0.000778623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004434683 RMS 0.000840188 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-04 DEPred=-7.41D-04 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5148D-01 Trust test= 6.78D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.01182 0.01229 0.01763 0.01793 Eigenvalues --- 0.02085 0.02087 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02211 0.02223 0.02228 0.02918 Eigenvalues --- 0.06268 0.07372 0.11653 0.14077 0.15656 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.21701 0.22000 0.22000 Eigenvalues --- 0.22001 0.23449 0.24940 0.26530 0.33784 Eigenvalues --- 0.33897 0.34799 0.35293 0.35438 0.35541 Eigenvalues --- 0.35555 0.35587 0.35640 0.35904 0.36877 Eigenvalues --- 0.41802 0.42026 0.42402 0.45891 0.46240 Eigenvalues --- 0.47178 0.47703 0.54758 0.58381 RFO step: Lambda=-9.98065875D-05 EMin= 8.67476223D-03 Quartic linear search produced a step of -0.22531. Iteration 1 RMS(Cart)= 0.00802848 RMS(Int)= 0.00004631 Iteration 2 RMS(Cart)= 0.00004164 RMS(Int)= 0.00002999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83275 -0.00389 -0.00292 -0.00532 -0.00823 2.82452 R2 2.70077 -0.00337 0.00201 -0.00906 -0.00705 2.69372 R3 2.07596 0.00098 -0.00090 0.00338 0.00248 2.07844 R4 2.07707 0.00017 -0.00005 0.00047 0.00041 2.07748 R5 2.52024 -0.00044 0.00041 -0.00111 -0.00070 2.51954 R6 2.05263 0.00006 -0.00015 0.00031 0.00016 2.05279 R7 2.77678 0.00000 -0.00036 0.00047 0.00011 2.77690 R8 2.04868 0.00078 0.00173 -0.00049 0.00124 2.04991 R9 2.64707 0.00021 0.00005 0.00030 0.00035 2.64742 R10 2.65173 -0.00019 -0.00021 -0.00006 -0.00027 2.65146 R11 2.62719 -0.00012 -0.00014 -0.00000 -0.00014 2.62704 R12 2.04938 0.00000 0.00007 -0.00008 -0.00002 2.04936 R13 2.62648 -0.00012 -0.00004 -0.00015 -0.00019 2.62629 R14 2.04799 0.00001 -0.00004 0.00007 0.00004 2.04803 R15 2.63378 0.00011 0.00004 0.00012 0.00016 2.63394 R16 2.04745 -0.00003 -0.00003 -0.00002 -0.00005 2.04740 R17 2.62092 -0.00015 -0.00011 -0.00011 -0.00022 2.62070 R18 2.04839 -0.00004 -0.00008 0.00001 -0.00006 2.04832 R19 2.04698 0.00003 -0.00011 0.00021 0.00010 2.04707 R20 1.81827 -0.00043 0.00041 -0.00115 -0.00074 1.81753 A1 1.94908 -0.00443 -0.01180 -0.00128 -0.01302 1.93607 A2 1.90309 0.00056 0.00479 -0.00510 -0.00031 1.90277 A3 1.90956 0.00025 0.00073 -0.00444 -0.00354 1.90602 A4 1.91197 0.00227 0.00499 0.00553 0.01044 1.92241 A5 1.92197 0.00182 -0.00221 0.00835 0.00622 1.92820 A6 1.86622 -0.00029 0.00394 -0.00328 0.00066 1.86689 A7 2.18392 -0.00109 -0.00562 0.00331 -0.00230 2.18162 A8 1.99438 -0.00062 0.00326 -0.00783 -0.00457 1.98981 A9 2.10488 0.00170 0.00236 0.00452 0.00688 2.11176 A10 2.21831 0.00014 0.00214 -0.00221 -0.00007 2.21824 A11 2.05184 -0.00034 0.00059 -0.00226 -0.00166 2.05018 A12 2.01298 0.00020 -0.00272 0.00448 0.00176 2.01474 A13 2.07204 -0.00017 0.00038 -0.00101 -0.00063 2.07141 A14 2.15601 0.00019 -0.00093 0.00179 0.00086 2.15687 A15 2.05513 -0.00002 0.00055 -0.00077 -0.00022 2.05491 A16 2.11761 0.00006 -0.00015 0.00045 0.00029 2.11790 A17 2.07657 -0.00000 0.00040 -0.00049 -0.00009 2.07649 A18 2.08900 -0.00006 -0.00025 0.00004 -0.00020 2.08880 A19 2.09637 -0.00006 -0.00026 0.00013 -0.00013 2.09624 A20 2.09036 0.00001 0.00011 -0.00016 -0.00004 2.09031 A21 2.09646 0.00005 0.00015 0.00002 0.00017 2.09663 A22 2.08319 -0.00003 0.00026 -0.00045 -0.00019 2.08300 A23 2.10113 -0.00000 -0.00017 0.00018 0.00001 2.10114 A24 2.09886 0.00004 -0.00008 0.00027 0.00018 2.09904 A25 2.10184 0.00011 0.00011 0.00023 0.00034 2.10217 A26 2.09264 0.00001 0.00008 0.00003 0.00012 2.09276 A27 2.08870 -0.00012 -0.00019 -0.00026 -0.00045 2.08824 A28 2.11221 -0.00006 -0.00050 0.00042 -0.00008 2.11213 A29 2.09273 0.00020 0.00013 0.00076 0.00089 2.09362 A30 2.07821 -0.00014 0.00037 -0.00117 -0.00080 2.07742 A31 1.89498 -0.00052 0.00029 -0.00285 -0.00256 1.89242 D1 0.03027 -0.00028 -0.00682 0.00379 -0.00307 0.02720 D2 -3.11280 -0.00022 -0.00494 0.00498 -0.00001 -3.11281 D3 2.14561 0.00009 -0.00509 0.00647 0.00143 2.14704 D4 -0.99746 0.00015 -0.00321 0.00766 0.00449 -0.99296 D5 -2.10209 0.00020 0.00293 -0.00286 0.00007 -2.10203 D6 1.03803 0.00026 0.00481 -0.00167 0.00313 1.04115 D7 -2.96102 0.00013 0.00845 -0.01104 -0.00249 -2.96351 D8 1.21199 0.00078 0.00691 -0.00753 -0.00058 1.21140 D9 -0.83581 -0.00129 0.00041 -0.01175 -0.01147 -0.84728 D10 -3.14066 0.00007 0.00738 -0.00394 0.00344 -3.13722 D11 0.01203 -0.00001 0.00618 -0.00569 0.00050 0.01253 D12 0.00249 0.00001 0.00539 -0.00519 0.00019 0.00268 D13 -3.12800 -0.00007 0.00419 -0.00694 -0.00275 -3.13076 D14 -3.04974 0.00000 0.00001 0.00042 0.00042 -3.04932 D15 0.09648 -0.00006 -0.00145 -0.00118 -0.00263 0.09385 D16 0.08097 0.00007 0.00120 0.00210 0.00330 0.08426 D17 -3.05600 0.00001 -0.00027 0.00050 0.00024 -3.05576 D18 3.13886 -0.00006 -0.00147 -0.00131 -0.00277 3.13609 D19 -0.00150 -0.00003 -0.00084 -0.00087 -0.00171 -0.00321 D20 -0.00709 -0.00000 -0.00009 0.00020 0.00011 -0.00698 D21 3.13573 0.00002 0.00054 0.00063 0.00117 3.13690 D22 -3.13851 0.00006 0.00164 0.00105 0.00270 -3.13581 D23 0.01104 0.00002 0.00076 0.00042 0.00118 0.01223 D24 0.00767 -0.00000 0.00019 -0.00052 -0.00033 0.00734 D25 -3.12596 -0.00004 -0.00069 -0.00115 -0.00185 -3.12781 D26 0.00200 0.00002 0.00008 0.00038 0.00046 0.00246 D27 -3.14071 0.00001 0.00027 0.00022 0.00049 -3.14022 D28 -3.14083 -0.00001 -0.00055 -0.00006 -0.00061 -3.14144 D29 -0.00036 -0.00001 -0.00036 -0.00022 -0.00058 -0.00094 D30 0.00271 -0.00002 -0.00017 -0.00063 -0.00080 0.00191 D31 3.13988 0.00000 0.00012 0.00002 0.00014 3.14002 D32 -3.13776 -0.00002 -0.00036 -0.00047 -0.00083 -3.13859 D33 -0.00058 0.00000 -0.00008 0.00019 0.00011 -0.00047 D34 -0.00212 0.00001 0.00027 0.00031 0.00058 -0.00153 D35 3.13489 0.00002 0.00041 0.00061 0.00102 3.13591 D36 -3.13930 -0.00001 -0.00001 -0.00034 -0.00036 -3.13965 D37 -0.00229 0.00000 0.00013 -0.00004 0.00008 -0.00221 D38 -0.00319 -0.00000 -0.00029 0.00027 -0.00001 -0.00321 D39 3.13050 0.00004 0.00059 0.00091 0.00150 3.13200 D40 -3.14021 -0.00001 -0.00043 -0.00003 -0.00046 -3.14067 D41 -0.00651 0.00003 0.00045 0.00061 0.00106 -0.00546 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.043475 0.001800 NO RMS Displacement 0.008025 0.001200 NO Predicted change in Energy=-9.355976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011420 0.016211 -0.002222 2 6 0 0.039261 -0.011266 1.491936 3 6 0 1.145405 -0.009725 2.236307 4 6 0 1.226622 -0.041077 3.703196 5 6 0 2.483706 0.079299 4.309759 6 6 0 2.623885 0.063247 5.692751 7 6 0 1.505127 -0.077162 6.505239 8 6 0 0.246799 -0.203431 5.919226 9 6 0 0.109443 -0.187595 4.539322 10 1 0 -0.878321 -0.296507 4.108137 11 1 0 -0.631291 -0.318734 6.544172 12 1 0 1.609278 -0.091716 7.583560 13 1 0 3.608663 0.159582 6.134896 14 1 0 3.361401 0.189081 3.682313 15 1 0 2.097481 0.025283 1.717609 16 1 0 -0.944532 -0.035137 1.951945 17 8 0 1.333002 0.008379 -0.536343 18 1 0 1.280691 0.187870 -1.479793 19 1 0 -0.549523 -0.856952 -0.366406 20 1 0 -0.533579 0.910195 -0.337416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494670 0.000000 3 C 2.509503 1.333283 0.000000 4 C 3.900015 2.510057 1.469470 0.000000 5 C 4.970851 3.731440 2.469450 1.400954 0.000000 6 C 6.265772 4.932817 3.760085 2.433425 1.390171 7 C 6.677344 5.223630 4.284592 2.816081 2.408781 8 C 5.930193 4.436316 3.795907 2.428415 2.770212 9 C 4.547171 3.053290 2.531548 1.403090 2.400220 10 H 4.217164 2.787082 2.771544 2.158704 3.388969 11 H 6.586390 5.105807 4.670101 3.405889 3.854120 12 H 7.752992 6.291209 5.367962 3.899515 3.392882 13 H 7.115119 5.858916 4.614683 3.409919 2.145483 14 H 4.982775 3.984281 2.653506 2.147252 1.084476 15 H 2.703618 2.070877 1.084768 2.169183 2.621322 16 H 2.176062 1.086290 2.109347 2.789413 4.162356 17 O 1.425456 2.405840 2.779048 4.241161 4.981350 18 H 1.955437 3.226759 3.723807 5.188324 5.914215 19 H 1.099864 2.124921 3.219424 4.514643 5.651864 20 H 1.099357 2.126915 3.207692 4.508855 5.602735 6 7 8 9 10 6 C 0.000000 7 C 1.389773 0.000000 8 C 2.402695 1.393824 0.000000 9 C 2.777722 2.413495 1.386814 0.000000 10 H 3.860812 3.387482 2.134152 1.083264 0.000000 11 H 3.386296 2.150385 1.083926 2.141333 2.448630 12 H 2.151418 1.083438 2.153796 3.395008 4.278861 13 H 1.083772 2.148968 3.388277 3.861467 4.944572 14 H 2.145140 3.389033 3.854684 3.384018 4.288631 15 H 4.010024 4.825223 4.596838 3.458276 3.830609 16 H 5.170775 5.170598 4.145711 2.797969 2.172985 17 O 6.361682 7.044204 6.549738 5.224737 5.153066 18 H 7.298293 7.992580 7.481145 6.143496 6.010067 19 H 6.901498 7.214511 6.369489 4.994842 4.521476 20 H 6.859287 7.207852 6.402713 5.039960 4.619298 11 12 13 14 15 11 H 0.000000 12 H 2.480325 0.000000 13 H 4.286433 2.481798 0.000000 14 H 4.938593 4.285851 2.465192 0.000000 15 H 5.555201 5.887394 4.670560 2.341876 0.000000 16 H 4.611627 6.183870 6.185999 4.646020 3.051624 17 O 7.355212 8.125218 7.050313 4.684454 2.380129 18 H 8.264160 9.073616 7.962646 5.565670 3.304082 19 H 6.931988 8.273329 7.784008 5.725525 3.482540 20 H 6.991143 8.266652 7.720908 5.643500 3.453791 16 17 18 19 20 16 H 0.000000 17 O 3.373519 0.000000 18 H 4.096117 0.961796 0.000000 19 H 2.491217 2.078840 2.383478 0.000000 20 H 2.510719 2.082539 2.262378 1.767456 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338515 -0.539891 0.046510 2 6 0 -1.856830 -0.736151 0.057873 3 6 0 -0.955142 0.243415 -0.013199 4 6 0 0.507645 0.103437 -0.010937 5 6 0 1.293990 1.262480 0.019873 6 6 0 2.682453 1.194346 0.030107 7 6 0 3.319997 -0.040344 0.006714 8 6 0 2.553867 -1.204170 -0.029295 9 6 0 1.168884 -1.133732 -0.039898 10 1 0 0.596124 -2.052438 -0.077126 11 1 0 3.041725 -2.171809 -0.053085 12 1 0 4.401842 -0.098716 0.013097 13 1 0 3.265783 2.107390 0.055361 14 1 0 0.803683 2.229617 0.038127 15 1 0 -1.325697 1.261193 -0.072693 16 1 0 -1.549213 -1.775509 0.129516 17 8 0 -3.668295 0.840436 -0.087169 18 1 0 -4.611446 0.944300 0.070084 19 1 0 -3.769877 -1.114772 -0.786040 20 1 0 -3.764662 -0.949088 0.973626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2340472 0.6056576 0.5319307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.3726991392 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.18D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000024 0.000030 0.000293 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307100019 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001712897 -0.000340678 -0.000154870 2 6 0.000082280 -0.000042950 0.000033122 3 6 -0.000071700 0.000005429 0.000128575 4 6 -0.000146212 0.000052955 -0.000039166 5 6 0.000061183 0.000008485 0.000094687 6 6 0.000010571 -0.000009877 -0.000024254 7 6 0.000009678 0.000010725 0.000033536 8 6 0.000041372 -0.000002757 -0.000020382 9 6 0.000054211 -0.000001500 -0.000137478 10 1 -0.000019960 0.000008297 0.000026397 11 1 -0.000007541 -0.000007253 -0.000027965 12 1 -0.000001067 0.000002580 -0.000008775 13 1 0.000008499 0.000003610 -0.000009071 14 1 0.000010790 -0.000002586 0.000003183 15 1 0.000133012 -0.000003870 -0.000116973 16 1 -0.000155753 -0.000066361 -0.000080173 17 8 -0.001349265 0.000495689 0.000608443 18 1 0.000324929 -0.000279057 -0.000216585 19 1 -0.000493465 0.000000423 -0.000127001 20 1 -0.000204461 0.000168697 0.000034749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712897 RMS 0.000322410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098041 RMS 0.000161272 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-9.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.9112D-01 8.4609D-02 Trust test= 1.14D+00 RLast= 2.82D-02 DXMaxT set to 3.51D-01 ITU= 1 1 0 Eigenvalues --- 0.00866 0.01182 0.01188 0.01769 0.01792 Eigenvalues --- 0.02085 0.02086 0.02143 0.02159 0.02192 Eigenvalues --- 0.02197 0.02211 0.02223 0.02228 0.02929 Eigenvalues --- 0.06309 0.07262 0.11411 0.14030 0.15300 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16633 0.21816 0.22000 0.22000 Eigenvalues --- 0.22003 0.23452 0.24930 0.26133 0.33040 Eigenvalues --- 0.33846 0.34962 0.35251 0.35439 0.35542 Eigenvalues --- 0.35554 0.35587 0.35638 0.35894 0.36900 Eigenvalues --- 0.38273 0.42008 0.42371 0.45845 0.46241 Eigenvalues --- 0.47181 0.47692 0.54954 0.58437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.11400527D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46193 -0.46193 Iteration 1 RMS(Cart)= 0.00302755 RMS(Int)= 0.00001784 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82452 -0.00014 -0.00380 0.00300 -0.00080 2.82372 R2 2.69372 -0.00110 -0.00326 -0.00075 -0.00400 2.68972 R3 2.07844 0.00029 0.00115 0.00017 0.00132 2.07976 R4 2.07748 0.00023 0.00019 0.00064 0.00083 2.07832 R5 2.51954 0.00001 -0.00033 0.00025 -0.00008 2.51946 R6 2.05279 0.00011 0.00008 0.00032 0.00039 2.05318 R7 2.77690 -0.00011 0.00005 -0.00036 -0.00030 2.77659 R8 2.04991 0.00017 0.00057 -0.00011 0.00046 2.05037 R9 2.64742 0.00010 0.00016 0.00013 0.00029 2.64771 R10 2.65146 -0.00014 -0.00013 -0.00023 -0.00035 2.65110 R11 2.62704 -0.00004 -0.00007 -0.00003 -0.00009 2.62695 R12 2.04936 0.00001 -0.00001 0.00002 0.00001 2.04938 R13 2.62629 -0.00001 -0.00009 0.00007 -0.00002 2.62627 R14 2.04803 0.00000 0.00002 0.00000 0.00002 2.04805 R15 2.63394 0.00003 0.00008 -0.00001 0.00007 2.63402 R16 2.04740 -0.00001 -0.00002 -0.00001 -0.00003 2.04737 R17 2.62070 -0.00001 -0.00010 0.00007 -0.00003 2.62067 R18 2.04832 -0.00001 -0.00003 0.00000 -0.00003 2.04830 R19 2.04707 0.00001 0.00004 0.00000 0.00004 2.04712 R20 1.81753 0.00014 -0.00034 0.00053 0.00019 1.81772 A1 1.93607 -0.00029 -0.00601 0.00521 -0.00081 1.93526 A2 1.90277 0.00003 -0.00015 -0.00008 -0.00022 1.90255 A3 1.90602 -0.00002 -0.00163 0.00006 -0.00158 1.90444 A4 1.92241 0.00031 0.00482 -0.00113 0.00369 1.92610 A5 1.92820 0.00014 0.00287 -0.00156 0.00129 1.92949 A6 1.86689 -0.00017 0.00031 -0.00278 -0.00249 1.86440 A7 2.18162 -0.00019 -0.00106 0.00056 -0.00051 2.18111 A8 1.98981 -0.00005 -0.00211 0.00082 -0.00129 1.98851 A9 2.11176 0.00024 0.00318 -0.00137 0.00180 2.11356 A10 2.21824 0.00004 -0.00003 -0.00002 -0.00006 2.21818 A11 2.05018 -0.00006 -0.00077 0.00017 -0.00060 2.04958 A12 2.01474 0.00002 0.00081 -0.00016 0.00065 2.01539 A13 2.07141 0.00003 -0.00029 0.00032 0.00003 2.07144 A14 2.15687 -0.00004 0.00040 -0.00040 -0.00001 2.15686 A15 2.05491 0.00002 -0.00010 0.00008 -0.00002 2.05489 A16 2.11790 0.00001 0.00013 -0.00000 0.00013 2.11803 A17 2.07649 0.00000 -0.00004 0.00001 -0.00004 2.07645 A18 2.08880 -0.00002 -0.00009 -0.00000 -0.00010 2.08870 A19 2.09624 -0.00003 -0.00006 -0.00004 -0.00010 2.09614 A20 2.09031 0.00000 -0.00002 -0.00003 -0.00005 2.09027 A21 2.09663 0.00003 0.00008 0.00007 0.00015 2.09678 A22 2.08300 -0.00002 -0.00009 -0.00005 -0.00014 2.08286 A23 2.10114 0.00001 0.00001 0.00006 0.00007 2.10121 A24 2.09904 0.00001 0.00008 -0.00001 0.00007 2.09911 A25 2.10217 0.00005 0.00016 0.00011 0.00026 2.10244 A26 2.09276 0.00000 0.00005 0.00003 0.00008 2.09284 A27 2.08824 -0.00005 -0.00021 -0.00013 -0.00034 2.08790 A28 2.11213 -0.00003 -0.00004 -0.00010 -0.00014 2.11199 A29 2.09362 0.00005 0.00041 -0.00002 0.00039 2.09401 A30 2.07742 -0.00002 -0.00037 0.00012 -0.00025 2.07717 A31 1.89242 0.00065 -0.00118 0.00570 0.00452 1.89693 D1 0.02720 -0.00004 -0.00142 0.00493 0.00352 0.03072 D2 -3.11281 -0.00006 -0.00000 0.00256 0.00256 -3.11024 D3 2.14704 0.00018 0.00066 0.00680 0.00746 2.15450 D4 -0.99296 0.00016 0.00208 0.00443 0.00651 -0.98646 D5 -2.10203 -0.00001 0.00003 0.00346 0.00348 -2.09855 D6 1.04115 -0.00003 0.00144 0.00109 0.00252 1.04368 D7 -2.96351 -0.00011 -0.00115 -0.01345 -0.01460 -2.97811 D8 1.21140 -0.00016 -0.00027 -0.01601 -0.01625 1.19515 D9 -0.84728 -0.00023 -0.00530 -0.01094 -0.01626 -0.86354 D10 -3.13722 -0.00005 0.00159 -0.00401 -0.00242 -3.13964 D11 0.01253 -0.00003 0.00023 -0.00195 -0.00172 0.01081 D12 0.00268 -0.00003 0.00009 -0.00148 -0.00140 0.00128 D13 -3.13076 -0.00001 -0.00127 0.00057 -0.00070 -3.13146 D14 -3.04932 -0.00000 0.00020 -0.00060 -0.00040 -3.04972 D15 0.09385 0.00001 -0.00122 0.00110 -0.00012 0.09373 D16 0.08426 -0.00002 0.00152 -0.00262 -0.00109 0.08317 D17 -3.05576 -0.00001 0.00011 -0.00092 -0.00081 -3.05657 D18 3.13609 0.00001 -0.00128 0.00149 0.00021 3.13630 D19 -0.00321 0.00000 -0.00079 0.00085 0.00006 -0.00315 D20 -0.00698 -0.00000 0.00005 -0.00011 -0.00006 -0.00704 D21 3.13690 -0.00000 0.00054 -0.00074 -0.00021 3.13669 D22 -3.13581 -0.00001 0.00125 -0.00153 -0.00028 -3.13609 D23 0.01223 -0.00001 0.00055 -0.00106 -0.00052 0.01171 D24 0.00734 0.00000 -0.00015 0.00016 0.00000 0.00734 D25 -3.12781 -0.00000 -0.00085 0.00062 -0.00024 -3.12804 D26 0.00246 -0.00000 0.00021 -0.00023 -0.00002 0.00244 D27 -3.14022 0.00000 0.00023 -0.00018 0.00004 -3.14018 D28 -3.14144 0.00000 -0.00028 0.00041 0.00013 -3.14131 D29 -0.00094 0.00000 -0.00027 0.00045 0.00019 -0.00075 D30 0.00191 0.00000 -0.00037 0.00052 0.00015 0.00206 D31 3.14002 0.00000 0.00006 0.00000 0.00007 3.14009 D32 -3.13859 0.00000 -0.00038 0.00048 0.00009 -3.13850 D33 -0.00047 -0.00000 0.00005 -0.00004 0.00001 -0.00047 D34 -0.00153 -0.00000 0.00027 -0.00048 -0.00021 -0.00174 D35 3.13591 -0.00000 0.00047 -0.00061 -0.00013 3.13578 D36 -3.13965 -0.00000 -0.00016 0.00004 -0.00013 -3.13978 D37 -0.00221 -0.00000 0.00004 -0.00009 -0.00005 -0.00226 D38 -0.00321 0.00000 -0.00001 0.00014 0.00013 -0.00308 D39 3.13200 0.00001 0.00069 -0.00032 0.00037 3.13237 D40 -3.14067 0.00000 -0.00021 0.00027 0.00005 -3.14061 D41 -0.00546 0.00000 0.00049 -0.00019 0.00029 -0.00517 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.019166 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-1.057458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011959 0.018175 -0.001785 2 6 0 0.039158 -0.012216 1.491905 3 6 0 1.145292 -0.009650 2.236211 4 6 0 1.226501 -0.040904 3.702942 5 6 0 2.483639 0.080153 4.309615 6 6 0 2.623977 0.063996 5.692539 7 6 0 1.505319 -0.077187 6.505011 8 6 0 0.247126 -0.204282 5.918800 9 6 0 0.109568 -0.188277 4.538932 10 1 0 -0.878342 -0.297533 4.108109 11 1 0 -0.631000 -0.320327 6.543535 12 1 0 1.609412 -0.091782 7.583322 13 1 0 3.608773 0.160911 6.134546 14 1 0 3.361277 0.190422 3.682164 15 1 0 2.097203 0.026913 1.716810 16 1 0 -0.945592 -0.038267 1.950236 17 8 0 1.332209 0.009692 -0.533535 18 1 0 1.284552 0.177728 -1.479443 19 1 0 -0.553796 -0.852002 -0.367780 20 1 0 -0.532297 0.914283 -0.333945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494246 0.000000 3 C 2.508754 1.333241 0.000000 4 C 3.899180 2.509839 1.469310 0.000000 5 C 4.970031 3.731422 2.469461 1.401108 0.000000 6 C 6.264987 4.932791 3.760071 2.433606 1.390121 7 C 6.676647 5.223513 4.284488 2.816140 2.408657 8 C 5.929428 4.435937 3.795530 2.428146 2.769905 9 C 4.546456 3.052922 2.531236 1.402903 2.400178 10 H 4.217052 2.787065 2.771637 2.158791 3.389125 11 H 6.585528 5.105194 4.669558 3.405489 3.853798 12 H 7.752276 6.291057 5.367844 3.899559 3.392786 13 H 7.114211 5.858860 4.614634 3.410080 2.145419 14 H 4.981875 3.984316 2.653563 2.147374 1.084483 15 H 2.702201 2.070668 1.085011 2.169664 2.621984 16 H 2.174966 1.086498 2.110544 2.791052 4.164170 17 O 1.423338 2.403096 2.776114 4.238098 4.978640 18 H 1.956636 3.227382 3.722981 5.187320 5.912742 19 H 1.100562 2.124914 3.221370 4.516427 5.654462 20 H 1.099798 2.125721 3.205255 4.505797 5.599490 6 7 8 9 10 6 C 0.000000 7 C 1.389761 0.000000 8 C 2.402621 1.393861 0.000000 9 C 2.777895 2.413696 1.386800 0.000000 10 H 3.861004 3.387556 2.134004 1.083287 0.000000 11 H 3.386262 2.150456 1.083912 2.141100 2.448060 12 H 2.151434 1.083422 2.153860 3.395166 4.278826 13 H 1.083783 2.149058 3.388301 3.861651 4.944776 14 H 2.145042 3.388902 3.854383 3.383944 4.288811 15 H 4.010647 4.825767 4.597060 3.458522 3.831115 16 H 5.172727 5.172471 4.147244 2.799502 2.174432 17 O 6.358901 7.041211 6.546436 5.221491 5.150318 18 H 7.296871 7.991572 7.480386 6.142913 6.010384 19 H 6.903966 7.216339 6.370408 4.995639 4.521763 20 H 6.855914 7.204597 6.399649 5.037119 4.617368 11 12 13 14 15 11 H 0.000000 12 H 2.480491 0.000000 13 H 4.286553 2.481985 0.000000 14 H 4.938278 4.285756 2.465016 0.000000 15 H 5.555262 5.887953 4.671102 2.342484 0.000000 16 H 4.612691 6.185674 6.187920 4.647687 3.052432 17 O 7.351736 8.122223 7.047618 4.682083 2.376882 18 H 8.263508 9.072589 7.960849 5.563734 3.301391 19 H 6.932165 8.275108 7.786733 5.728567 3.485083 20 H 6.988114 8.263305 7.717345 5.640304 3.450695 16 17 18 19 20 16 H 0.000000 17 O 3.370430 0.000000 18 H 4.096693 0.961898 0.000000 19 H 2.487744 2.080145 2.382364 0.000000 20 H 2.509113 2.081947 2.270598 1.766740 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338285 -0.538735 0.048092 2 6 0 -1.857145 -0.736017 0.056862 3 6 0 -0.955390 0.243477 -0.013573 4 6 0 0.507217 0.103317 -0.010978 5 6 0 1.293829 1.262362 0.020020 6 6 0 2.682239 1.194194 0.030330 7 6 0 3.319623 -0.040563 0.006846 8 6 0 2.553169 -1.204211 -0.029511 9 6 0 1.168201 -1.133772 -0.040122 10 1 0 0.595657 -2.052643 -0.077279 11 1 0 3.040690 -2.171999 -0.053504 12 1 0 4.401440 -0.099145 0.013347 13 1 0 3.265553 2.107257 0.055769 14 1 0 0.803635 2.229565 0.038227 15 1 0 -1.326538 1.261356 -0.072074 16 1 0 -1.551451 -1.776268 0.126923 17 8 0 -3.665701 0.839851 -0.086783 18 1 0 -4.610419 0.947869 0.058437 19 1 0 -3.772187 -1.118179 -0.780889 20 1 0 -3.761516 -0.946940 0.977500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2349838 0.6059772 0.5321893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4509407815 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.18D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000077 -0.000007 0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307114766 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000452662 -0.000238916 -0.000242828 2 6 -0.000165222 -0.000095205 0.000152223 3 6 -0.000020649 0.000056189 0.000076661 4 6 0.000071312 -0.000002783 -0.000031259 5 6 0.000008469 -0.000004530 0.000018240 6 6 0.000012206 0.000006367 -0.000027593 7 6 -0.000042743 -0.000010852 0.000003962 8 6 0.000029478 0.000007193 0.000046260 9 6 -0.000019012 -0.000000735 -0.000040536 10 1 0.000011063 0.000003505 0.000000402 11 1 -0.000003693 -0.000002661 0.000003575 12 1 -0.000005955 -0.000000061 0.000000115 13 1 -0.000002113 0.000002289 -0.000003376 14 1 0.000000412 0.000000972 -0.000003931 15 1 0.000005606 -0.000004282 0.000029429 16 1 0.000053313 -0.000013220 0.000036153 17 8 -0.000298290 0.000306635 0.000100174 18 1 0.000011433 -0.000246266 -0.000046453 19 1 -0.000047673 0.000119560 -0.000075577 20 1 -0.000050602 0.000116801 0.000004357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452662 RMS 0.000108349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286840 RMS 0.000054645 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-05 DEPred=-1.06D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.9112D-01 9.3085D-02 Trust test= 1.39D+00 RLast= 3.10D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00588 0.00906 0.01182 0.01769 0.01792 Eigenvalues --- 0.02085 0.02089 0.02143 0.02159 0.02192 Eigenvalues --- 0.02197 0.02211 0.02223 0.02228 0.02983 Eigenvalues --- 0.06389 0.07335 0.11767 0.14037 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16207 0.17363 0.21938 0.21997 0.22000 Eigenvalues --- 0.22093 0.23459 0.24912 0.25871 0.32872 Eigenvalues --- 0.33934 0.34990 0.35346 0.35439 0.35542 Eigenvalues --- 0.35554 0.35586 0.35636 0.35724 0.35973 Eigenvalues --- 0.42009 0.42310 0.42867 0.45972 0.46247 Eigenvalues --- 0.47247 0.47804 0.55016 0.58629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.23494823D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17934 -1.03286 -0.14648 Iteration 1 RMS(Cart)= 0.00365724 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82372 0.00026 -0.00215 0.00225 0.00010 2.82381 R2 2.68972 -0.00029 -0.00575 0.00243 -0.00332 2.68640 R3 2.07976 -0.00005 0.00192 -0.00126 0.00066 2.08042 R4 2.07832 0.00012 0.00104 -0.00022 0.00083 2.07914 R5 2.51946 0.00008 -0.00020 0.00024 0.00004 2.51950 R6 2.05318 -0.00003 0.00049 -0.00042 0.00007 2.05325 R7 2.77659 -0.00003 -0.00034 0.00015 -0.00019 2.77640 R8 2.05037 -0.00001 0.00072 -0.00058 0.00014 2.05052 R9 2.64771 -0.00000 0.00039 -0.00025 0.00015 2.64786 R10 2.65110 0.00000 -0.00046 0.00031 -0.00015 2.65095 R11 2.62695 -0.00001 -0.00013 0.00006 -0.00007 2.62688 R12 2.04938 0.00000 0.00001 -0.00000 0.00001 2.04938 R13 2.62627 0.00003 -0.00005 0.00011 0.00006 2.62633 R14 2.04805 -0.00000 0.00003 -0.00003 0.00000 2.04806 R15 2.63402 -0.00003 0.00011 -0.00015 -0.00005 2.63397 R16 2.04737 -0.00000 -0.00004 0.00003 -0.00002 2.04735 R17 2.62067 0.00003 -0.00006 0.00012 0.00006 2.62073 R18 2.04830 0.00001 -0.00004 0.00005 0.00001 2.04830 R19 2.04712 -0.00001 0.00007 -0.00007 -0.00000 2.04711 R20 1.81772 0.00000 0.00012 -0.00014 -0.00002 1.81771 A1 1.93526 0.00008 -0.00286 0.00274 -0.00012 1.93514 A2 1.90255 0.00001 -0.00030 0.00013 -0.00017 1.90239 A3 1.90444 -0.00002 -0.00238 0.00119 -0.00119 1.90325 A4 1.92610 -0.00002 0.00588 -0.00364 0.00224 1.92834 A5 1.92949 -0.00002 0.00244 -0.00135 0.00107 1.93056 A6 1.86440 -0.00004 -0.00284 0.00090 -0.00195 1.86245 A7 2.18111 -0.00002 -0.00094 0.00081 -0.00013 2.18098 A8 1.98851 0.00007 -0.00219 0.00151 -0.00068 1.98783 A9 2.11356 -0.00005 0.00313 -0.00232 0.00081 2.11438 A10 2.21818 0.00005 -0.00008 0.00021 0.00014 2.21832 A11 2.04958 0.00000 -0.00095 0.00059 -0.00036 2.04922 A12 2.01539 -0.00006 0.00103 -0.00079 0.00023 2.01562 A13 2.07144 0.00003 -0.00006 0.00013 0.00007 2.07151 A14 2.15686 -0.00003 0.00012 -0.00014 -0.00002 2.15684 A15 2.05489 0.00000 -0.00006 0.00001 -0.00005 2.05484 A16 2.11803 -0.00001 0.00020 -0.00015 0.00005 2.11808 A17 2.07645 0.00000 -0.00005 0.00000 -0.00005 2.07640 A18 2.08870 0.00001 -0.00014 0.00015 0.00001 2.08871 A19 2.09614 0.00001 -0.00014 0.00014 0.00000 2.09614 A20 2.09027 -0.00001 -0.00006 -0.00001 -0.00007 2.09019 A21 2.09678 -0.00000 0.00020 -0.00013 0.00007 2.09685 A22 2.08286 0.00000 -0.00019 0.00010 -0.00009 2.08277 A23 2.10121 0.00001 0.00008 0.00001 0.00008 2.10129 A24 2.09911 -0.00001 0.00011 -0.00011 0.00000 2.09912 A25 2.10244 -0.00001 0.00036 -0.00026 0.00010 2.10254 A26 2.09284 0.00000 0.00011 -0.00007 0.00005 2.09289 A27 2.08790 0.00000 -0.00047 0.00033 -0.00014 2.08776 A28 2.11199 0.00000 -0.00017 0.00016 -0.00001 2.11198 A29 2.09401 -0.00001 0.00059 -0.00040 0.00019 2.09420 A30 2.07717 0.00000 -0.00041 0.00024 -0.00018 2.07699 A31 1.89693 0.00005 0.00495 -0.00296 0.00199 1.89892 D1 0.03072 0.00001 0.00370 -0.00003 0.00368 0.03440 D2 -3.11024 0.00000 0.00302 -0.00019 0.00283 -3.10741 D3 2.15450 0.00005 0.00901 -0.00272 0.00629 2.16079 D4 -0.98646 0.00004 0.00833 -0.00289 0.00544 -0.98102 D5 -2.09855 -0.00000 0.00411 -0.00090 0.00321 -2.09534 D6 1.04368 -0.00001 0.00343 -0.00107 0.00236 1.04604 D7 -2.97811 -0.00013 -0.01758 -0.00329 -0.02087 -2.99898 D8 1.19515 -0.00019 -0.01925 -0.00284 -0.02208 1.17307 D9 -0.86354 -0.00011 -0.02086 -0.00086 -0.02173 -0.88527 D10 -3.13964 -0.00000 -0.00235 0.00112 -0.00123 -3.14087 D11 0.01081 -0.00001 -0.00195 0.00024 -0.00172 0.00909 D12 0.00128 0.00001 -0.00162 0.00130 -0.00033 0.00096 D13 -3.13146 -0.00000 -0.00123 0.00042 -0.00081 -3.13227 D14 -3.04972 -0.00001 -0.00041 -0.00074 -0.00115 -3.05087 D15 0.09373 -0.00001 -0.00052 -0.00074 -0.00127 0.09246 D16 0.08317 -0.00000 -0.00081 0.00013 -0.00067 0.08250 D17 -3.05657 -0.00000 -0.00092 0.00013 -0.00079 -3.05736 D18 3.13630 0.00000 -0.00016 0.00007 -0.00010 3.13620 D19 -0.00315 0.00000 -0.00018 0.00008 -0.00010 -0.00325 D20 -0.00704 0.00000 -0.00006 0.00007 0.00002 -0.00703 D21 3.13669 0.00000 -0.00007 0.00009 0.00002 3.13671 D22 -3.13609 -0.00000 0.00007 -0.00002 0.00005 -3.13604 D23 0.01171 -0.00000 -0.00044 0.00021 -0.00023 0.01148 D24 0.00734 -0.00000 -0.00004 -0.00003 -0.00007 0.00727 D25 -3.12804 -0.00000 -0.00055 0.00020 -0.00035 -3.12839 D26 0.00244 0.00000 0.00005 0.00004 0.00008 0.00253 D27 -3.14018 0.00000 0.00012 -0.00006 0.00006 -3.14012 D28 -3.14131 0.00000 0.00006 0.00002 0.00008 -3.14123 D29 -0.00075 0.00000 0.00014 -0.00008 0.00006 -0.00069 D30 0.00206 -0.00000 0.00006 -0.00019 -0.00013 0.00193 D31 3.14009 -0.00000 0.00010 -0.00008 0.00002 3.14011 D32 -3.13850 -0.00000 -0.00001 -0.00009 -0.00010 -3.13860 D33 -0.00047 0.00000 0.00003 0.00001 0.00004 -0.00043 D34 -0.00174 0.00000 -0.00016 0.00023 0.00007 -0.00167 D35 3.13578 0.00000 -0.00001 0.00009 0.00008 3.13586 D36 -3.13978 0.00000 -0.00020 0.00013 -0.00007 -3.13985 D37 -0.00226 -0.00000 -0.00005 -0.00002 -0.00006 -0.00232 D38 -0.00308 -0.00000 0.00015 -0.00012 0.00003 -0.00305 D39 3.13237 0.00000 0.00066 -0.00035 0.00030 3.13267 D40 -3.14061 0.00000 -0.00000 0.00002 0.00002 -3.14059 D41 -0.00517 0.00000 0.00050 -0.00021 0.00029 -0.00487 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028603 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-6.022581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012689 0.020816 -0.001845 2 6 0 0.039480 -0.012126 1.491849 3 6 0 1.145479 -0.008046 2.236389 4 6 0 1.226648 -0.040213 3.702999 5 6 0 2.483704 0.081341 4.309922 6 6 0 2.623951 0.064479 5.692811 7 6 0 1.505321 -0.078032 6.505143 8 6 0 0.247319 -0.205571 5.918674 9 6 0 0.109818 -0.188796 4.538778 10 1 0 -0.878106 -0.298156 4.108018 11 1 0 -0.630857 -0.322579 6.543166 12 1 0 1.609260 -0.093176 7.583452 13 1 0 3.608677 0.161863 6.134875 14 1 0 3.361311 0.192567 3.682589 15 1 0 2.097312 0.030207 1.716807 16 1 0 -0.945709 -0.040637 1.949174 17 8 0 1.331493 0.011739 -0.532469 18 1 0 1.284906 0.162592 -1.481313 19 1 0 -0.556454 -0.846968 -0.369319 20 1 0 -0.531302 0.918541 -0.331511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494298 0.000000 3 C 2.508733 1.333263 0.000000 4 C 3.899140 2.509849 1.469207 0.000000 5 C 4.970002 3.731555 2.469489 1.401185 0.000000 6 C 6.264959 4.932894 3.760052 2.433673 1.390084 7 C 6.676722 5.223615 4.284466 2.816221 2.408657 8 C 5.929490 4.435922 3.795383 2.428095 2.769805 9 C 4.546497 3.052857 2.531059 1.402824 2.400143 10 H 4.217373 2.787135 2.771652 2.158835 3.389181 11 H 6.585533 5.105050 4.669329 3.405379 3.853702 12 H 7.752340 6.291137 5.367814 3.899630 3.392802 13 H 7.114097 5.858937 4.614587 3.410120 2.145345 14 H 4.981749 3.984445 2.653611 2.147414 1.084487 15 H 2.701760 2.070524 1.085088 2.169787 2.622244 16 H 2.174575 1.086533 2.111071 2.791960 4.165199 17 O 1.421580 2.401610 2.775170 4.237084 4.978071 18 H 1.956390 3.228205 3.724227 5.188604 5.914569 19 H 1.100913 2.125098 3.223364 4.518194 5.656820 20 H 1.100234 2.125224 3.203790 4.504095 5.597684 6 7 8 9 10 6 C 0.000000 7 C 1.389793 0.000000 8 C 2.402566 1.393837 0.000000 9 C 2.777914 2.413771 1.386831 0.000000 10 H 3.861020 3.387534 2.133924 1.083286 0.000000 11 H 3.386250 2.150466 1.083916 2.141044 2.447790 12 H 2.151506 1.083413 2.153834 3.395219 4.278744 13 H 1.083786 2.149129 3.388286 3.861672 4.944795 14 H 2.145017 3.388913 3.854288 3.383889 4.288876 15 H 4.010877 4.826006 4.597147 3.458557 3.831296 16 H 5.173813 5.173568 4.148187 2.800382 2.175200 17 O 6.358250 7.040331 6.545220 5.220178 5.149028 18 H 7.298679 7.993120 7.481440 6.143761 6.010951 19 H 6.906166 7.218061 6.371522 4.996651 4.522300 20 H 6.854013 7.202835 6.398023 5.035568 4.616281 11 12 13 14 15 11 H 0.000000 12 H 2.480513 0.000000 13 H 4.286611 2.482155 0.000000 14 H 4.938186 4.285798 2.464922 0.000000 15 H 5.555278 5.888204 4.671284 2.342724 0.000000 16 H 4.613393 6.186738 6.188985 4.648605 3.052701 17 O 7.350320 8.121351 7.047098 4.681835 2.376144 18 H 8.264249 9.074172 7.962804 5.565810 3.302347 19 H 6.932746 8.276780 7.789134 5.731271 3.487668 20 H 6.986522 8.261491 7.715319 5.638481 3.448819 16 17 18 19 20 16 H 0.000000 17 O 3.368522 0.000000 18 H 4.096972 0.961890 0.000000 19 H 2.485376 2.080466 2.376205 0.000000 20 H 2.508641 2.081508 2.278621 1.766093 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338453 -0.537683 0.049608 2 6 0 -1.857342 -0.735654 0.056344 3 6 0 -0.955338 0.243731 -0.012825 4 6 0 0.507150 0.103407 -0.010701 5 6 0 1.294033 1.262357 0.020429 6 6 0 2.682399 1.193987 0.030426 7 6 0 3.319621 -0.040880 0.006389 8 6 0 2.552906 -1.204324 -0.030048 9 6 0 1.167911 -1.133701 -0.040282 10 1 0 0.595398 -2.052598 -0.077228 11 1 0 3.040156 -2.172243 -0.054399 12 1 0 4.401417 -0.099705 0.012658 13 1 0 3.265787 2.107001 0.056032 14 1 0 0.803976 2.229627 0.038989 15 1 0 -1.326642 1.261695 -0.070241 16 1 0 -1.552737 -1.776383 0.124558 17 8 0 -3.664868 0.839206 -0.086473 18 1 0 -4.612102 0.947311 0.041168 19 1 0 -3.774177 -1.120428 -0.776564 20 1 0 -3.759455 -0.945373 0.980770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363910 0.6060278 0.5322484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4851464845 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.18D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000055 -0.000006 0.000033 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307122119 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000603888 -0.000163255 -0.000045893 2 6 -0.000225735 -0.000102167 0.000106594 3 6 -0.000027267 0.000012308 -0.000014228 4 6 0.000141091 -0.000002164 0.000000605 5 6 -0.000025101 -0.000007353 -0.000027165 6 6 0.000010794 -0.000001042 -0.000008679 7 6 -0.000033803 -0.000002209 -0.000019270 8 6 0.000004693 -0.000001750 0.000038530 9 6 -0.000052330 0.000001970 0.000026542 10 1 0.000018794 -0.000001109 -0.000018774 11 1 0.000002241 0.000000558 0.000011312 12 1 -0.000000169 -0.000000896 0.000003994 13 1 -0.000005793 0.000000488 0.000003667 14 1 -0.000001604 0.000003567 -0.000001578 15 1 -0.000021029 0.000010280 0.000086032 16 1 0.000116046 0.000036343 0.000101808 17 8 0.000513157 0.000209784 -0.000210546 18 1 -0.000097667 -0.000180674 -0.000032553 19 1 0.000189266 0.000131056 -0.000008989 20 1 0.000098303 0.000056265 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603888 RMS 0.000128466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475670 RMS 0.000078710 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.35D-06 DEPred=-6.02D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 5.9112D-01 1.1776D-01 Trust test= 1.22D+00 RLast= 3.93D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00338 0.00904 0.01182 0.01770 0.01793 Eigenvalues --- 0.02085 0.02092 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02212 0.02223 0.02228 0.03009 Eigenvalues --- 0.06403 0.07814 0.11714 0.14047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16321 0.18495 0.21995 0.22000 0.22005 Eigenvalues --- 0.22114 0.23465 0.24969 0.26132 0.33725 Eigenvalues --- 0.34344 0.34973 0.35436 0.35443 0.35543 Eigenvalues --- 0.35555 0.35587 0.35643 0.35956 0.36900 Eigenvalues --- 0.42010 0.42362 0.45497 0.46241 0.47021 Eigenvalues --- 0.47406 0.48086 0.55066 0.58489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.98859755D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46289 -0.03452 -0.36562 -0.06275 Iteration 1 RMS(Cart)= 0.00284125 RMS(Int)= 0.00002393 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82381 0.00029 -0.00081 0.00124 0.00043 2.82424 R2 2.68640 0.00048 -0.00370 0.00235 -0.00134 2.68505 R3 2.08042 -0.00020 0.00103 -0.00091 0.00012 2.08054 R4 2.07914 -0.00000 0.00076 -0.00028 0.00048 2.07963 R5 2.51950 0.00005 -0.00006 0.00012 0.00006 2.51957 R6 2.05325 -0.00006 0.00021 -0.00024 -0.00003 2.05322 R7 2.77640 0.00001 -0.00021 0.00011 -0.00011 2.77629 R8 2.05052 -0.00006 0.00034 -0.00031 0.00003 2.05055 R9 2.64786 -0.00004 0.00021 -0.00017 0.00004 2.64790 R10 2.65095 0.00005 -0.00024 0.00020 -0.00004 2.65091 R11 2.62688 0.00001 -0.00008 0.00004 -0.00004 2.62684 R12 2.04938 0.00000 0.00001 -0.00000 0.00001 2.04939 R13 2.62633 0.00002 0.00001 0.00004 0.00005 2.62638 R14 2.04806 -0.00000 0.00001 -0.00002 -0.00000 2.04806 R15 2.63397 -0.00003 0.00002 -0.00007 -0.00005 2.63392 R16 2.04735 0.00000 -0.00002 0.00002 -0.00000 2.04735 R17 2.62073 0.00002 0.00000 0.00005 0.00005 2.62078 R18 2.04830 0.00000 -0.00001 0.00002 0.00001 2.04831 R19 2.04711 -0.00001 0.00002 -0.00004 -0.00001 2.04710 R20 1.81771 0.00001 0.00003 -0.00001 0.00002 1.81773 A1 1.93514 0.00020 -0.00122 0.00149 0.00027 1.93542 A2 1.90239 -0.00001 -0.00019 0.00013 -0.00006 1.90233 A3 1.90325 0.00000 -0.00145 0.00087 -0.00058 1.90267 A4 1.92834 -0.00013 0.00327 -0.00231 0.00096 1.92930 A5 1.93056 -0.00012 0.00144 -0.00121 0.00023 1.93079 A6 1.86245 0.00006 -0.00193 0.00104 -0.00089 1.86156 A7 2.18098 0.00002 -0.00042 0.00032 -0.00010 2.18087 A8 1.98783 0.00014 -0.00116 0.00120 0.00005 1.98788 A9 2.11438 -0.00015 0.00158 -0.00152 0.00006 2.11443 A10 2.21832 0.00003 0.00003 0.00012 0.00015 2.21847 A11 2.04922 0.00005 -0.00053 0.00049 -0.00004 2.04918 A12 2.01562 -0.00008 0.00050 -0.00061 -0.00011 2.01551 A13 2.07151 0.00002 0.00000 0.00008 0.00008 2.07159 A14 2.15684 -0.00003 0.00004 -0.00012 -0.00008 2.15675 A15 2.05484 0.00001 -0.00004 0.00004 -0.00000 2.05484 A16 2.11808 -0.00001 0.00010 -0.00010 -0.00000 2.11808 A17 2.07640 0.00000 -0.00004 0.00003 -0.00002 2.07638 A18 2.08871 0.00001 -0.00005 0.00007 0.00002 2.08873 A19 2.09614 0.00001 -0.00005 0.00006 0.00001 2.09615 A20 2.09019 0.00000 -0.00006 0.00003 -0.00003 2.09017 A21 2.09685 -0.00001 0.00011 -0.00009 0.00002 2.09687 A22 2.08277 0.00001 -0.00011 0.00009 -0.00002 2.08275 A23 2.10129 -0.00001 0.00007 -0.00004 0.00003 2.10132 A24 2.09912 -0.00001 0.00004 -0.00005 -0.00001 2.09911 A25 2.10254 -0.00002 0.00018 -0.00016 0.00001 2.10255 A26 2.09289 0.00000 0.00006 -0.00004 0.00002 2.09291 A27 2.08776 0.00002 -0.00024 0.00021 -0.00004 2.08772 A28 2.11198 0.00000 -0.00007 0.00007 -0.00000 2.11198 A29 2.09420 -0.00003 0.00031 -0.00028 0.00003 2.09423 A30 2.07699 0.00002 -0.00024 0.00021 -0.00003 2.07696 A31 1.89892 -0.00015 0.00269 -0.00183 0.00086 1.89978 D1 0.03440 0.00000 0.00302 -0.00114 0.00188 0.03628 D2 -3.10741 -0.00001 0.00241 -0.00137 0.00104 -3.10636 D3 2.16079 -0.00004 0.00620 -0.00298 0.00322 2.16401 D4 -0.98102 -0.00005 0.00559 -0.00320 0.00238 -0.97863 D5 -2.09534 0.00002 0.00298 -0.00117 0.00181 -2.09353 D6 1.04604 0.00002 0.00237 -0.00140 0.00097 1.04701 D7 -2.99898 -0.00012 -0.01607 -0.00176 -0.01783 -3.01681 D8 1.17307 -0.00015 -0.01722 -0.00137 -0.01858 1.15449 D9 -0.88527 -0.00006 -0.01775 -0.00047 -0.01822 -0.90350 D10 -3.14087 0.00001 -0.00139 0.00054 -0.00085 3.14147 D11 0.00909 0.00000 -0.00150 0.00031 -0.00119 0.00790 D12 0.00096 0.00002 -0.00074 0.00078 0.00004 0.00100 D13 -3.13227 0.00001 -0.00085 0.00055 -0.00030 -3.13257 D14 -3.05087 -0.00001 -0.00068 -0.00046 -0.00113 -3.05200 D15 0.09246 -0.00001 -0.00080 -0.00026 -0.00106 0.09140 D16 0.08250 -0.00000 -0.00057 -0.00023 -0.00080 0.08170 D17 -3.05736 -0.00000 -0.00070 -0.00003 -0.00073 -3.05808 D18 3.13620 0.00000 -0.00013 0.00024 0.00011 3.13630 D19 -0.00325 0.00000 -0.00013 0.00018 0.00006 -0.00319 D20 -0.00703 0.00000 -0.00001 0.00005 0.00004 -0.00699 D21 3.13671 0.00000 -0.00001 -0.00001 -0.00001 3.13670 D22 -3.13604 -0.00000 0.00007 -0.00019 -0.00011 -3.13615 D23 0.01148 -0.00000 -0.00025 0.00004 -0.00022 0.01126 D24 0.00727 -0.00000 -0.00005 0.00001 -0.00004 0.00723 D25 -3.12839 0.00000 -0.00038 0.00023 -0.00014 -3.12854 D26 0.00253 -0.00000 0.00006 -0.00007 -0.00001 0.00252 D27 -3.14012 -0.00000 0.00008 -0.00007 0.00000 -3.14012 D28 -3.14123 -0.00000 0.00005 -0.00001 0.00004 -3.14118 D29 -0.00069 -0.00000 0.00007 -0.00002 0.00005 -0.00064 D30 0.00193 0.00000 -0.00004 0.00002 -0.00002 0.00191 D31 3.14011 0.00000 0.00005 -0.00003 0.00002 3.14012 D32 -3.13860 -0.00000 -0.00006 0.00003 -0.00003 -3.13863 D33 -0.00043 -0.00000 0.00003 -0.00002 0.00001 -0.00042 D34 -0.00167 0.00000 -0.00002 0.00004 0.00002 -0.00165 D35 3.13586 0.00000 0.00004 -0.00003 0.00002 3.13588 D36 -3.13985 0.00000 -0.00011 0.00009 -0.00002 -3.13987 D37 -0.00232 0.00000 -0.00005 0.00002 -0.00002 -0.00234 D38 -0.00305 -0.00000 0.00007 -0.00006 0.00001 -0.00304 D39 3.13267 -0.00000 0.00039 -0.00028 0.00012 3.13279 D40 -3.14059 -0.00000 0.00000 0.00001 0.00001 -3.14058 D41 -0.00487 -0.00000 0.00033 -0.00021 0.00012 -0.00475 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.022972 0.001800 NO RMS Displacement 0.002840 0.001200 NO Predicted change in Energy=-3.053580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013141 0.022831 -0.001989 2 6 0 0.039621 -0.011933 1.491898 3 6 0 1.145527 -0.006637 2.236629 4 6 0 1.226743 -0.039476 3.703165 5 6 0 2.483746 0.082207 4.310226 6 6 0 2.623930 0.064593 5.693091 7 6 0 1.505303 -0.078813 6.505316 8 6 0 0.247400 -0.206453 5.918715 9 6 0 0.109945 -0.188923 4.538796 10 1 0 -0.877943 -0.298276 4.107968 11 1 0 -0.630785 -0.324139 6.543074 12 1 0 1.609176 -0.094531 7.583621 13 1 0 3.608609 0.162100 6.135232 14 1 0 3.361336 0.194086 3.682980 15 1 0 2.097384 0.032968 1.717159 16 1 0 -0.945606 -0.042095 1.948991 17 8 0 1.331253 0.014493 -0.532440 18 1 0 1.284364 0.150436 -1.483532 19 1 0 -0.557086 -0.843852 -0.370564 20 1 0 -0.531121 0.921258 -0.330146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494526 0.000000 3 C 2.508899 1.333297 0.000000 4 C 3.899343 2.509925 1.469150 0.000000 5 C 4.970172 3.731700 2.469520 1.401208 0.000000 6 C 6.265133 4.933004 3.760037 2.433673 1.390064 7 C 6.676967 5.223702 4.284430 2.816237 2.408671 8 C 5.929771 4.435958 3.795303 2.428098 2.769802 9 C 4.546751 3.052845 2.530935 1.402802 2.400143 10 H 4.217687 2.787066 2.771533 2.158830 3.389192 11 H 6.585809 5.105027 4.669215 3.405368 3.853703 12 H 7.752585 6.291218 5.367776 3.899644 3.392819 13 H 7.114229 5.859054 4.614580 3.410112 2.145308 14 H 4.981840 3.984605 2.653682 2.147427 1.084490 15 H 2.701785 2.070543 1.085103 2.169674 2.622155 16 H 2.174795 1.086516 2.111121 2.792174 4.165493 17 O 1.420868 2.401448 2.775370 4.237237 4.978377 18 H 1.956338 3.229385 3.726062 5.190492 5.916993 19 H 1.100975 2.125303 3.224481 4.519329 5.658095 20 H 1.100491 2.125191 3.203198 4.503410 5.597007 6 7 8 9 10 6 C 0.000000 7 C 1.389820 0.000000 8 C 2.402554 1.393812 0.000000 9 C 2.777910 2.413783 1.386859 0.000000 10 H 3.861010 3.387522 2.133925 1.083279 0.000000 11 H 3.386259 2.150461 1.083920 2.141050 2.447754 12 H 2.151546 1.083411 2.153804 3.395226 4.278719 13 H 1.083785 2.149162 3.388280 3.861667 4.944784 14 H 2.145013 3.388939 3.854288 3.383882 4.288883 15 H 4.010771 4.825920 4.597047 3.458437 3.831222 16 H 5.174094 5.173819 4.148372 2.800507 2.175176 17 O 6.358518 7.040526 6.545300 5.220192 5.148956 18 H 7.301076 7.995189 7.483043 6.145149 6.011803 19 H 6.907391 7.219173 6.372481 4.997568 4.523035 20 H 6.853292 7.202132 6.397351 5.034885 4.615670 11 12 13 14 15 11 H 0.000000 12 H 2.480501 0.000000 13 H 4.286634 2.482221 0.000000 14 H 4.938190 4.285833 2.464894 0.000000 15 H 5.555168 5.888122 4.671171 2.342645 0.000000 16 H 4.613487 6.186980 6.189280 4.648897 3.052732 17 O 7.350317 8.121550 7.047409 4.682228 2.376551 18 H 8.265556 9.076275 7.965413 5.568533 3.304424 19 H 6.933536 8.277876 7.790400 5.732588 3.489071 20 H 6.985850 8.260776 7.714584 5.637835 3.448124 16 17 18 19 20 16 H 0.000000 17 O 3.368202 0.000000 18 H 4.097810 0.961902 0.000000 19 H 2.484773 2.080573 2.370284 0.000000 20 H 2.508847 2.081246 2.284831 1.765763 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338637 -0.537168 0.050367 2 6 0 -1.857353 -0.735600 0.055788 3 6 0 -0.955196 0.243767 -0.012274 4 6 0 0.507239 0.103473 -0.010383 5 6 0 1.294215 1.262390 0.020670 6 6 0 2.682558 1.193930 0.030319 7 6 0 3.319721 -0.040992 0.006009 8 6 0 2.552928 -1.204358 -0.030321 9 6 0 1.167907 -1.133654 -0.040203 10 1 0 0.595362 -2.052530 -0.076963 11 1 0 3.040083 -2.172325 -0.054865 12 1 0 4.401512 -0.099906 0.012023 13 1 0 3.265985 2.106919 0.055876 14 1 0 0.804205 2.229684 0.039400 15 1 0 -1.326413 1.261829 -0.068814 16 1 0 -1.552953 -1.776448 0.122816 17 8 0 -3.664991 0.839022 -0.085505 18 1 0 -4.614302 0.945866 0.026956 19 1 0 -3.775397 -1.121032 -0.774552 20 1 0 -3.758440 -0.944957 0.982329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2370592 0.6059751 0.5322137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4858355878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000004 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307125792 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001089586 -0.000090782 0.000077748 2 6 -0.000144225 -0.000072658 0.000003049 3 6 -0.000021784 -0.000012727 -0.000078751 4 6 0.000133910 -0.000015267 0.000025205 5 6 -0.000038239 -0.000009011 -0.000048344 6 6 0.000004281 -0.000000735 0.000008553 7 6 -0.000013340 0.000000494 -0.000026982 8 6 -0.000015214 -0.000004511 0.000016085 9 6 -0.000052284 0.000002095 0.000063441 10 1 0.000016085 -0.000002013 -0.000021980 11 1 0.000005288 0.000002705 0.000012183 12 1 0.000003505 -0.000000765 0.000004966 13 1 -0.000006391 -0.000000059 0.000007037 14 1 -0.000002499 0.000005384 0.000000502 15 1 -0.000025866 0.000016552 0.000085891 16 1 0.000110576 0.000061384 0.000091376 17 8 0.000857083 0.000148470 -0.000264033 18 1 -0.000157800 -0.000130416 -0.000009595 19 1 0.000270755 0.000094596 0.000023387 20 1 0.000165741 0.000007262 0.000030263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089586 RMS 0.000194881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750415 RMS 0.000098021 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.67D-06 DEPred=-3.05D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 5.9112D-01 9.6338D-02 Trust test= 1.20D+00 RLast= 3.21D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00937 0.01182 0.01771 0.01793 Eigenvalues --- 0.02085 0.02092 0.02143 0.02159 0.02192 Eigenvalues --- 0.02197 0.02212 0.02223 0.02229 0.03000 Eigenvalues --- 0.06419 0.07987 0.11603 0.14051 0.15809 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16040 0.19221 0.21853 0.22000 0.22013 Eigenvalues --- 0.22184 0.23456 0.24943 0.26178 0.33814 Eigenvalues --- 0.34268 0.34996 0.35436 0.35450 0.35543 Eigenvalues --- 0.35555 0.35588 0.35641 0.35967 0.38551 Eigenvalues --- 0.42002 0.42354 0.45303 0.46234 0.47031 Eigenvalues --- 0.47434 0.47709 0.55250 0.58545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.28254328D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.31776 0.44327 -0.76102 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00336303 RMS(Int)= 0.00004076 Iteration 2 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82424 0.00014 0.00021 0.00043 0.00064 2.82488 R2 2.68505 0.00075 -0.00296 0.00269 -0.00027 2.68479 R3 2.08054 -0.00022 0.00054 -0.00079 -0.00025 2.08030 R4 2.07963 -0.00008 0.00078 -0.00040 0.00039 2.08001 R5 2.51957 0.00002 0.00005 0.00005 0.00010 2.51967 R6 2.05322 -0.00006 0.00004 -0.00015 -0.00011 2.05311 R7 2.77629 0.00004 -0.00018 0.00010 -0.00008 2.77621 R8 2.05055 -0.00006 0.00012 -0.00010 0.00002 2.05057 R9 2.64790 -0.00006 0.00012 -0.00013 -0.00001 2.64789 R10 2.65091 0.00007 -0.00013 0.00014 0.00001 2.65092 R11 2.62684 0.00002 -0.00006 0.00003 -0.00003 2.62681 R12 2.04939 -0.00000 0.00001 -0.00000 0.00001 2.04940 R13 2.62638 0.00001 0.00006 -0.00001 0.00005 2.62643 R14 2.04806 -0.00000 0.00000 -0.00001 -0.00001 2.04805 R15 2.63392 -0.00001 -0.00005 -0.00001 -0.00005 2.63387 R16 2.04735 0.00001 -0.00001 0.00002 0.00000 2.04735 R17 2.62078 0.00000 0.00006 -0.00001 0.00005 2.62084 R18 2.04831 0.00000 0.00001 -0.00000 0.00001 2.04832 R19 2.04710 -0.00001 -0.00001 -0.00002 -0.00002 2.04708 R20 1.81773 -0.00000 -0.00001 0.00009 0.00009 1.81782 A1 1.93542 0.00012 -0.00000 0.00021 0.00020 1.93562 A2 1.90233 -0.00000 -0.00014 0.00031 0.00016 1.90249 A3 1.90267 0.00003 -0.00109 0.00075 -0.00034 1.90233 A4 1.92930 -0.00013 0.00201 -0.00141 0.00060 1.92990 A5 1.93079 -0.00012 0.00089 -0.00131 -0.00042 1.93037 A6 1.86156 0.00010 -0.00177 0.00154 -0.00023 1.86133 A7 2.18087 0.00002 -0.00013 -0.00017 -0.00031 2.18056 A8 1.98788 0.00012 -0.00050 0.00116 0.00065 1.98853 A9 2.11443 -0.00014 0.00064 -0.00098 -0.00035 2.11409 A10 2.21847 0.00001 0.00015 0.00011 0.00026 2.21874 A11 2.04918 0.00006 -0.00029 0.00049 0.00020 2.04938 A12 2.01551 -0.00007 0.00014 -0.00061 -0.00047 2.01504 A13 2.07159 0.00000 0.00008 0.00004 0.00012 2.07171 A14 2.15675 -0.00001 -0.00004 -0.00012 -0.00017 2.15659 A15 2.05484 0.00001 -0.00004 0.00008 0.00005 2.05489 A16 2.11808 -0.00001 0.00003 -0.00007 -0.00004 2.11804 A17 2.07638 0.00001 -0.00005 0.00006 0.00002 2.07640 A18 2.08873 0.00001 0.00001 0.00001 0.00002 2.08875 A19 2.09615 0.00001 0.00001 0.00000 0.00001 2.09616 A20 2.09017 0.00000 -0.00006 0.00006 0.00000 2.09017 A21 2.09687 -0.00001 0.00006 -0.00007 -0.00001 2.09686 A22 2.08275 0.00002 -0.00007 0.00011 0.00003 2.08279 A23 2.10132 -0.00001 0.00007 -0.00009 -0.00001 2.10130 A24 2.09911 -0.00001 0.00000 -0.00002 -0.00002 2.09909 A25 2.10255 -0.00003 0.00008 -0.00011 -0.00003 2.10252 A26 2.09291 0.00000 0.00004 -0.00003 0.00002 2.09292 A27 2.08772 0.00003 -0.00012 0.00014 0.00002 2.08774 A28 2.11198 0.00001 -0.00001 -0.00001 -0.00002 2.11196 A29 2.09423 -0.00003 0.00016 -0.00021 -0.00006 2.09417 A30 2.07696 0.00002 -0.00014 0.00022 0.00008 2.07704 A31 1.89978 -0.00027 0.00179 -0.00140 0.00038 1.90016 D1 0.03628 -0.00001 0.00340 -0.00286 0.00053 0.03681 D2 -3.10636 -0.00001 0.00249 -0.00301 -0.00052 -3.10688 D3 2.16401 -0.00010 0.00581 -0.00428 0.00152 2.16553 D4 -0.97863 -0.00010 0.00490 -0.00443 0.00047 -0.97816 D5 -2.09353 0.00004 0.00301 -0.00186 0.00115 -2.09238 D6 1.04701 0.00004 0.00211 -0.00201 0.00010 1.04711 D7 -3.01681 -0.00009 -0.02155 -0.00107 -0.02262 -3.03943 D8 1.15449 -0.00009 -0.02271 -0.00065 -0.02336 1.13113 D9 -0.90350 -0.00006 -0.02233 -0.00087 -0.02320 -0.92669 D10 3.14147 0.00002 -0.00121 0.00057 -0.00063 3.14084 D11 0.00790 0.00001 -0.00168 0.00069 -0.00099 0.00691 D12 0.00100 0.00002 -0.00024 0.00073 0.00049 0.00149 D13 -3.13257 0.00001 -0.00071 0.00085 0.00013 -3.13244 D14 -3.05200 -0.00001 -0.00123 -0.00035 -0.00158 -3.05358 D15 0.09140 -0.00001 -0.00130 -0.00009 -0.00139 0.09001 D16 0.08170 -0.00000 -0.00076 -0.00046 -0.00122 0.08048 D17 -3.05808 -0.00000 -0.00083 -0.00020 -0.00104 -3.05912 D18 3.13630 0.00000 -0.00004 0.00029 0.00024 3.13655 D19 -0.00319 0.00000 -0.00006 0.00022 0.00017 -0.00302 D20 -0.00699 0.00000 0.00002 0.00004 0.00007 -0.00692 D21 3.13670 0.00000 0.00001 -0.00002 -0.00001 3.13669 D22 -3.13615 0.00000 0.00000 -0.00021 -0.00021 -3.13637 D23 0.01126 0.00000 -0.00024 -0.00003 -0.00028 0.01099 D24 0.00723 -0.00000 -0.00007 0.00004 -0.00003 0.00720 D25 -3.12854 0.00000 -0.00031 0.00022 -0.00009 -3.12862 D26 0.00252 -0.00000 0.00006 -0.00014 -0.00008 0.00244 D27 -3.14012 -0.00000 0.00005 -0.00008 -0.00003 -3.14015 D28 -3.14118 -0.00000 0.00008 -0.00008 -0.00000 -3.14119 D29 -0.00064 -0.00000 0.00006 -0.00001 0.00005 -0.00059 D30 0.00191 0.00000 -0.00010 0.00016 0.00005 0.00196 D31 3.14012 0.00000 0.00002 0.00002 0.00004 3.14016 D32 -3.13863 -0.00000 -0.00009 0.00009 0.00000 -3.13863 D33 -0.00042 -0.00000 0.00003 -0.00005 -0.00001 -0.00043 D34 -0.00165 0.00000 0.00006 -0.00007 -0.00001 -0.00166 D35 3.13588 0.00000 0.00007 -0.00007 -0.00000 3.13588 D36 -3.13987 0.00000 -0.00006 0.00006 -0.00000 -3.13987 D37 -0.00234 0.00000 -0.00006 0.00007 0.00001 -0.00233 D38 -0.00304 -0.00000 0.00003 -0.00003 0.00000 -0.00304 D39 3.13279 -0.00000 0.00027 -0.00021 0.00006 3.13285 D40 -3.14058 -0.00000 0.00002 -0.00003 -0.00001 -3.14059 D41 -0.00475 -0.00000 0.00026 -0.00021 0.00005 -0.00471 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.027406 0.001800 NO RMS Displacement 0.003362 0.001200 NO Predicted change in Energy=-3.271277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013431 0.025004 -0.002167 2 6 0 0.039358 -0.011497 1.492025 3 6 0 1.145209 -0.004784 2.236921 4 6 0 1.226693 -0.038443 3.703380 5 6 0 2.483710 0.083077 4.310431 6 6 0 2.623958 0.064385 5.693256 7 6 0 1.505379 -0.079868 6.505444 8 6 0 0.247481 -0.207328 5.918863 9 6 0 0.109949 -0.188770 4.538937 10 1 0 -0.877901 -0.297938 4.108005 11 1 0 -0.630641 -0.325667 6.543193 12 1 0 1.609327 -0.096388 7.583731 13 1 0 3.608632 0.161762 6.135431 14 1 0 3.361240 0.195613 3.683212 15 1 0 2.097184 0.036459 1.717770 16 1 0 -0.945668 -0.043208 1.949309 17 8 0 1.331532 0.019331 -0.532303 18 1 0 1.283837 0.135933 -1.485965 19 1 0 -0.556083 -0.841406 -0.372096 20 1 0 -0.531688 0.923577 -0.329188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494863 0.000000 3 C 2.509049 1.333350 0.000000 4 C 3.899629 2.510095 1.469106 0.000000 5 C 4.970327 3.731918 2.469564 1.401203 0.000000 6 C 6.265322 4.933180 3.760018 2.433626 1.390045 7 C 6.677269 5.223817 4.284350 2.816194 2.408686 8 C 5.930208 4.436053 3.795213 2.428116 2.769858 9 C 4.547158 3.052881 2.530789 1.402808 2.400179 10 H 4.218090 2.786892 2.771258 2.158790 3.389185 11 H 6.586315 5.105086 4.669110 3.405396 3.853762 12 H 7.752901 6.291335 5.367697 3.899602 3.392823 13 H 7.114372 5.859262 4.614604 3.410072 2.145289 14 H 4.981862 3.984858 2.653810 2.147436 1.084494 15 H 2.701915 2.070726 1.085115 2.169334 2.621729 16 H 2.175496 1.086458 2.110916 2.792121 4.165511 17 O 1.420728 2.401784 2.775589 4.237373 4.978317 18 H 1.956500 3.230926 3.728123 5.192588 5.919518 19 H 1.100845 2.125616 3.225105 4.520237 5.658716 20 H 1.100695 2.125388 3.202929 4.503220 5.596885 6 7 8 9 10 6 C 0.000000 7 C 1.389848 0.000000 8 C 2.402576 1.393783 0.000000 9 C 2.777910 2.413760 1.386887 0.000000 10 H 3.860999 3.387520 2.133987 1.083267 0.000000 11 H 3.386288 2.150447 1.083923 2.141087 2.447865 12 H 2.151562 1.083411 2.153768 3.395208 4.278737 13 H 1.083782 2.149178 3.388284 3.861664 4.944770 14 H 2.145014 3.388968 3.854348 3.383919 4.288864 15 H 4.010332 4.825515 4.596740 3.458152 3.830949 16 H 5.174066 5.173717 4.148241 2.800302 2.174730 17 O 6.358457 7.040593 6.545539 5.220445 5.149244 18 H 7.303579 7.997392 7.484874 6.146779 6.012808 19 H 6.908084 7.220120 6.373691 4.998778 4.524404 20 H 6.853185 7.201996 6.397202 5.034646 4.615263 11 12 13 14 15 11 H 0.000000 12 H 2.480472 0.000000 13 H 4.286641 2.482224 0.000000 14 H 4.938252 4.285851 2.464899 0.000000 15 H 5.554896 5.887712 4.670750 2.342249 0.000000 16 H 4.613328 6.186885 6.189288 4.648969 3.052688 17 O 7.350631 8.121611 7.047279 4.682024 2.376834 18 H 8.267144 9.078508 7.968125 5.571315 3.306863 19 H 6.934895 8.278842 7.790963 5.732918 3.489701 20 H 6.985701 8.260663 7.714526 5.637745 3.447895 16 17 18 19 20 16 H 0.000000 17 O 3.368671 0.000000 18 H 4.099255 0.961947 0.000000 19 H 2.485521 2.080775 2.362456 0.000000 20 H 2.509502 2.080987 2.292301 1.765673 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338881 -0.536912 0.050569 2 6 0 -1.857341 -0.735997 0.055011 3 6 0 -0.955082 0.243444 -0.011661 4 6 0 0.507337 0.103441 -0.009950 5 6 0 1.294225 1.262421 0.020789 6 6 0 2.682556 1.194021 0.029960 7 6 0 3.319787 -0.040895 0.005571 8 6 0 2.553096 -1.204304 -0.030418 9 6 0 1.168041 -1.133671 -0.039871 10 1 0 0.595467 -2.052528 -0.076313 11 1 0 3.040310 -2.172243 -0.055020 12 1 0 4.401585 -0.099737 0.011250 13 1 0 3.265952 2.107034 0.055254 14 1 0 0.804156 2.229688 0.039578 15 1 0 -1.326030 1.261675 -0.067142 16 1 0 -1.552662 -1.776767 0.121037 17 8 0 -3.664993 0.839382 -0.083339 18 1 0 -4.616716 0.944079 0.009419 19 1 0 -3.776499 -1.120214 -0.774118 20 1 0 -3.758051 -0.945342 0.982777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2370040 0.6059341 0.5321717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4754490622 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000002 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307129745 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001246796 0.000053969 0.000177157 2 6 0.000040422 -0.000023146 -0.000124922 3 6 0.000018953 -0.000032641 -0.000130760 4 6 0.000064696 -0.000031784 0.000046857 5 6 -0.000040825 -0.000010177 -0.000060831 6 6 -0.000009159 0.000005018 0.000028642 7 6 0.000017663 -0.000001607 -0.000023490 8 6 -0.000037355 -0.000003908 -0.000018016 9 6 -0.000025877 0.000002038 0.000093852 10 1 0.000005757 -0.000001540 -0.000015338 11 1 0.000006622 0.000004224 0.000011130 12 1 0.000005380 -0.000000098 0.000004816 13 1 -0.000005097 -0.000000063 0.000008571 14 1 -0.000004697 0.000006546 0.000001441 15 1 -0.000044706 0.000012040 0.000053772 16 1 0.000061662 0.000071086 0.000031739 17 8 0.000937697 0.000072410 -0.000213636 18 1 -0.000205200 -0.000076922 0.000038111 19 1 0.000279693 0.000015179 0.000032008 20 1 0.000181167 -0.000060624 0.000058897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246796 RMS 0.000214695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744745 RMS 0.000097504 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.95D-06 DEPred=-3.27D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 5.9112D-01 1.2043D-01 Trust test= 1.21D+00 RLast= 4.01D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00979 0.01182 0.01774 0.01795 Eigenvalues --- 0.02085 0.02093 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02212 0.02223 0.02228 0.02975 Eigenvalues --- 0.06460 0.07539 0.11404 0.14048 0.15414 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16027 0.19282 0.21956 0.22000 0.22033 Eigenvalues --- 0.22599 0.23469 0.25001 0.26187 0.33557 Eigenvalues --- 0.33898 0.35066 0.35428 0.35445 0.35544 Eigenvalues --- 0.35555 0.35588 0.35638 0.35979 0.37837 Eigenvalues --- 0.41983 0.42352 0.43982 0.46072 0.46297 Eigenvalues --- 0.47362 0.47801 0.55524 0.59054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.89904536D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.92906 -2.00000 1.07094 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00431258 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00008735 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82488 -0.00009 0.00013 0.00016 0.00030 2.82518 R2 2.68479 0.00074 0.00119 0.00043 0.00163 2.68641 R3 2.08030 -0.00017 -0.00036 -0.00037 -0.00073 2.07957 R4 2.08001 -0.00016 -0.00016 0.00004 -0.00012 2.07990 R5 2.51967 -0.00004 0.00002 0.00003 0.00006 2.51972 R6 2.05311 -0.00004 -0.00006 -0.00011 -0.00017 2.05294 R7 2.77621 0.00008 0.00004 0.00008 0.00012 2.77633 R8 2.05057 -0.00006 -0.00001 -0.00007 -0.00008 2.05049 R9 2.64789 -0.00006 -0.00006 -0.00006 -0.00012 2.64778 R10 2.65092 0.00007 0.00006 0.00007 0.00013 2.65105 R11 2.62681 0.00003 0.00001 0.00002 0.00003 2.62683 R12 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 R13 2.62643 -0.00002 -0.00001 0.00001 0.00000 2.62643 R14 2.04805 -0.00000 -0.00000 -0.00001 -0.00001 2.04804 R15 2.63387 0.00001 0.00000 -0.00002 -0.00002 2.63385 R16 2.04735 0.00001 0.00001 0.00001 0.00001 2.04736 R17 2.62084 -0.00002 -0.00001 0.00000 -0.00000 2.62083 R18 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R19 2.04708 0.00000 -0.00001 -0.00001 -0.00002 2.04706 R20 1.81782 -0.00004 0.00006 0.00004 0.00009 1.81791 A1 1.93562 0.00000 -0.00010 -0.00028 -0.00038 1.93524 A2 1.90249 0.00002 0.00021 0.00043 0.00064 1.90313 A3 1.90233 0.00004 0.00030 0.00010 0.00040 1.90273 A4 1.92990 -0.00011 -0.00047 -0.00018 -0.00065 1.92925 A5 1.93037 -0.00006 -0.00063 -0.00063 -0.00126 1.92910 A6 1.86133 0.00011 0.00074 0.00061 0.00135 1.86268 A7 2.18056 0.00006 -0.00017 -0.00004 -0.00021 2.18035 A8 1.98853 0.00003 0.00056 0.00036 0.00092 1.98945 A9 2.11409 -0.00008 -0.00039 -0.00032 -0.00071 2.11338 A10 2.21874 -0.00003 0.00008 0.00010 0.00018 2.21891 A11 2.04938 0.00004 0.00023 0.00019 0.00043 2.04981 A12 2.01504 -0.00001 -0.00031 -0.00029 -0.00060 2.01445 A13 2.07171 -0.00003 0.00002 0.00000 0.00002 2.07173 A14 2.15659 0.00003 -0.00007 -0.00000 -0.00007 2.15652 A15 2.05489 -0.00001 0.00005 0.00000 0.00005 2.05494 A16 2.11804 -0.00000 -0.00003 -0.00002 -0.00006 2.11798 A17 2.07640 0.00000 0.00003 0.00000 0.00003 2.07643 A18 2.08875 0.00000 -0.00000 0.00002 0.00002 2.08877 A19 2.09616 0.00001 -0.00001 0.00002 0.00001 2.09618 A20 2.09017 0.00001 0.00003 0.00003 0.00006 2.09022 A21 2.09686 -0.00001 -0.00003 -0.00004 -0.00007 2.09679 A22 2.08279 0.00001 0.00005 0.00003 0.00008 2.08286 A23 2.10130 -0.00001 -0.00004 -0.00003 -0.00007 2.10124 A24 2.09909 -0.00000 -0.00001 -0.00000 -0.00001 2.09908 A25 2.10252 -0.00002 -0.00005 -0.00005 -0.00010 2.10242 A26 2.09292 -0.00000 -0.00001 -0.00001 -0.00002 2.09290 A27 2.08774 0.00002 0.00005 0.00006 0.00012 2.08786 A28 2.11196 0.00001 -0.00001 0.00003 0.00001 2.11197 A29 2.09417 -0.00002 -0.00009 -0.00007 -0.00016 2.09401 A30 2.07704 0.00001 0.00010 0.00005 0.00015 2.07719 A31 1.90016 -0.00037 -0.00057 -0.00091 -0.00147 1.89869 D1 0.03681 -0.00002 -0.00152 -0.00359 -0.00510 0.03171 D2 -3.10688 -0.00001 -0.00160 -0.00408 -0.00568 -3.11257 D3 2.16553 -0.00014 -0.00203 -0.00370 -0.00574 2.15980 D4 -0.97816 -0.00013 -0.00211 -0.00420 -0.00631 -0.98448 D5 -2.09238 0.00003 -0.00086 -0.00268 -0.00355 -2.09593 D6 1.04711 0.00004 -0.00095 -0.00318 -0.00412 1.04298 D7 -3.03943 -0.00007 -0.00192 -0.02765 -0.02957 -3.06900 D8 1.13113 -0.00002 -0.00180 -0.02788 -0.02969 1.10144 D9 -0.92669 -0.00006 -0.00204 -0.02813 -0.03017 -0.95686 D10 3.14084 0.00002 0.00032 0.00002 0.00034 3.14118 D11 0.00691 0.00002 0.00035 -0.00060 -0.00025 0.00666 D12 0.00149 0.00002 0.00041 0.00055 0.00096 0.00245 D13 -3.13244 0.00001 0.00044 -0.00007 0.00037 -3.13207 D14 -3.05358 -0.00001 -0.00025 -0.00191 -0.00216 -3.05574 D15 0.09001 -0.00001 -0.00016 -0.00203 -0.00219 0.08782 D16 0.08048 0.00000 -0.00028 -0.00130 -0.00158 0.07890 D17 -3.05912 -0.00000 -0.00019 -0.00143 -0.00161 -3.06073 D18 3.13655 -0.00000 0.00011 0.00001 0.00012 3.13667 D19 -0.00302 -0.00000 0.00009 0.00008 0.00017 -0.00285 D20 -0.00692 0.00000 0.00002 0.00013 0.00016 -0.00677 D21 3.13669 0.00000 0.00000 0.00020 0.00021 3.13689 D22 -3.13637 0.00000 -0.00008 0.00001 -0.00007 -3.13644 D23 0.01099 0.00000 -0.00002 -0.00019 -0.00021 0.01078 D24 0.00720 -0.00000 0.00002 -0.00012 -0.00010 0.00710 D25 -3.12862 -0.00000 0.00007 -0.00031 -0.00024 -3.12887 D26 0.00244 -0.00000 -0.00007 0.00000 -0.00006 0.00237 D27 -3.14015 -0.00000 -0.00003 -0.00001 -0.00004 -3.14019 D28 -3.14119 -0.00000 -0.00005 -0.00007 -0.00012 -3.14130 D29 -0.00059 -0.00000 -0.00001 -0.00008 -0.00009 -0.00068 D30 0.00196 -0.00000 0.00007 -0.00016 -0.00008 0.00188 D31 3.14016 0.00000 0.00002 0.00003 0.00004 3.14021 D32 -3.13863 -0.00000 0.00003 -0.00014 -0.00011 -3.13874 D33 -0.00043 0.00000 -0.00002 0.00004 0.00002 -0.00041 D34 -0.00166 0.00000 -0.00003 0.00017 0.00014 -0.00153 D35 3.13588 0.00000 -0.00002 0.00022 0.00020 3.13608 D36 -3.13987 0.00000 0.00002 -0.00001 0.00001 -3.13986 D37 -0.00233 0.00000 0.00004 0.00004 0.00008 -0.00225 D38 -0.00304 -0.00000 -0.00001 -0.00003 -0.00004 -0.00308 D39 3.13285 -0.00000 -0.00007 0.00016 0.00010 3.13294 D40 -3.14059 -0.00000 -0.00003 -0.00008 -0.00011 -3.14070 D41 -0.00471 -0.00000 -0.00008 0.00011 0.00003 -0.00467 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.028973 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-3.268635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013265 0.027006 -0.002193 2 6 0 0.038893 -0.010376 1.492139 3 6 0 1.144738 -0.002494 2.237088 4 6 0 1.226502 -0.037321 3.703566 5 6 0 2.483633 0.083107 4.310460 6 6 0 2.624057 0.063124 5.693264 7 6 0 1.505524 -0.081281 6.505489 8 6 0 0.247428 -0.207495 5.919085 9 6 0 0.109736 -0.187712 4.539193 10 1 0 -0.878172 -0.295818 4.108154 11 1 0 -0.630622 -0.325746 6.543532 12 1 0 1.609691 -0.098754 7.583747 13 1 0 3.608807 0.159631 6.135448 14 1 0 3.361110 0.195860 3.683206 15 1 0 2.096855 0.040218 1.718408 16 1 0 -0.945706 -0.043247 1.950048 17 8 0 1.332567 0.030344 -0.531667 18 1 0 1.282324 0.120601 -1.488102 19 1 0 -0.549553 -0.842701 -0.373487 20 1 0 -0.536141 0.922897 -0.329190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495019 0.000000 3 C 2.509080 1.333380 0.000000 4 C 3.899838 2.510289 1.469169 0.000000 5 C 4.970396 3.732080 2.469583 1.401142 0.000000 6 C 6.265443 4.933349 3.760033 2.433547 1.390060 7 C 6.677461 5.223956 4.284346 2.816124 2.408707 8 C 5.930544 4.436236 3.795298 2.428182 2.769970 9 C 4.547483 3.053033 2.530854 1.402874 2.400218 10 H 4.218273 2.786758 2.771117 2.158741 3.389135 11 H 6.586770 5.105319 4.669246 3.405511 3.853875 12 H 7.753120 6.291495 5.367700 3.899540 3.392824 13 H 7.114503 5.859480 4.614665 3.410017 2.145334 14 H 4.981842 3.985026 2.653848 2.147403 1.084494 15 H 2.702219 2.070981 1.085072 2.168958 2.621101 16 H 2.176190 1.086369 2.110452 2.791657 4.165078 17 O 1.421588 2.402299 2.775313 4.237101 4.977342 18 H 1.956322 3.231889 3.729762 5.194369 5.921813 19 H 1.100460 2.125933 3.223611 4.519444 5.656562 20 H 1.100634 2.125771 3.204292 4.504670 5.599164 6 7 8 9 10 6 C 0.000000 7 C 1.389848 0.000000 8 C 2.402623 1.393773 0.000000 9 C 2.777879 2.413684 1.386885 0.000000 10 H 3.860961 3.387513 2.134068 1.083256 0.000000 11 H 3.386312 2.150425 1.083923 2.141158 2.448110 12 H 2.151527 1.083419 2.153760 3.395156 4.278790 13 H 1.083777 2.149132 3.388283 3.861628 4.944728 14 H 2.145040 3.388995 3.854460 3.383973 4.288804 15 H 4.009732 4.824995 4.596458 3.457951 3.830742 16 H 5.173605 5.173202 4.147746 2.799732 2.173885 17 O 6.357577 7.040166 6.545708 5.220775 5.149921 18 H 7.305859 7.999254 7.486325 6.148033 6.013254 19 H 6.906359 7.219655 6.374569 4.999810 4.526828 20 H 6.855365 7.203444 6.397867 5.035054 4.614355 11 12 13 14 15 11 H 0.000000 12 H 2.480438 0.000000 13 H 4.286593 2.482095 0.000000 14 H 4.938366 4.285846 2.464986 0.000000 15 H 5.554717 5.887176 4.670172 2.341580 0.000000 16 H 4.612936 6.186412 6.188887 4.648621 3.052507 17 O 7.351146 8.121170 7.046163 4.680549 2.376357 18 H 8.268357 9.080403 7.970732 5.573997 3.309324 19 H 6.936784 8.278488 7.788637 5.729630 3.486982 20 H 6.985868 8.262139 7.717171 5.640610 3.450283 16 17 18 19 20 16 H 0.000000 17 O 3.369696 0.000000 18 H 4.100224 0.961997 0.000000 19 H 2.488951 2.080770 2.350764 0.000000 20 H 2.509204 2.080798 2.300776 1.766205 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339042 -0.537412 0.048697 2 6 0 -1.857373 -0.736700 0.053549 3 6 0 -0.955154 0.242923 -0.011587 4 6 0 0.507362 0.103278 -0.009843 5 6 0 1.293956 1.262406 0.020004 6 6 0 2.682314 1.194250 0.029010 7 6 0 3.319769 -0.040567 0.005425 8 6 0 2.553380 -1.204197 -0.029493 9 6 0 1.168314 -1.133798 -0.038848 10 1 0 0.595755 -2.052688 -0.074355 11 1 0 3.040864 -2.172021 -0.053270 12 1 0 4.401589 -0.099133 0.011023 13 1 0 3.265608 2.107342 0.053569 14 1 0 0.803703 2.229591 0.038272 15 1 0 -1.325725 1.261289 -0.066270 16 1 0 -1.551913 -1.777182 0.119023 17 8 0 -3.664537 0.840682 -0.077080 18 1 0 -4.619037 0.940836 -0.011221 19 1 0 -3.776216 -1.114566 -0.780028 20 1 0 -3.759482 -0.950025 0.978416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2361513 0.6059580 0.5321506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4598559239 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000137 0.000005 -0.000018 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307135635 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000656363 0.000165694 0.000189677 2 6 0.000175469 0.000013467 -0.000165483 3 6 0.000054644 -0.000065266 -0.000095816 4 6 -0.000050089 -0.000014700 0.000036777 5 6 -0.000017651 -0.000003800 -0.000039275 6 6 -0.000017637 -0.000000670 0.000032565 7 6 0.000039555 0.000004975 -0.000005334 8 6 -0.000037762 -0.000006482 -0.000041465 9 6 0.000015589 0.000001825 0.000065939 10 1 -0.000008774 -0.000000045 0.000000120 11 1 0.000003710 0.000001767 0.000003702 12 1 0.000002707 0.000000536 0.000001377 13 1 -0.000000148 0.000000990 0.000003701 14 1 -0.000004395 0.000004858 0.000002119 15 1 -0.000045069 0.000006890 -0.000003014 16 1 -0.000023237 0.000059642 -0.000038051 17 8 0.000509906 0.000025398 -0.000089793 18 1 -0.000122767 -0.000026400 0.000050586 19 1 0.000112287 -0.000074466 0.000025372 20 1 0.000070025 -0.000094213 0.000066296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656363 RMS 0.000123664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373501 RMS 0.000060714 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.89D-06 DEPred=-3.27D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 5.9112D-01 1.6029D-01 Trust test= 1.80D+00 RLast= 5.34D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00961 0.01182 0.01774 0.01795 Eigenvalues --- 0.02085 0.02096 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02212 0.02223 0.02228 0.02972 Eigenvalues --- 0.06481 0.06919 0.11448 0.14047 0.15785 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16033 0.18695 0.21994 0.22000 0.22079 Eigenvalues --- 0.23084 0.23576 0.25286 0.26238 0.32029 Eigenvalues --- 0.33981 0.35148 0.35374 0.35441 0.35543 Eigenvalues --- 0.35554 0.35587 0.35634 0.35964 0.36223 Eigenvalues --- 0.42006 0.42395 0.44275 0.45931 0.46277 Eigenvalues --- 0.47402 0.47948 0.55568 0.59454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.57745479D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.14872 -2.00000 0.85128 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00517081 RMS(Int)= 0.00008959 Iteration 2 RMS(Cart)= 0.00009447 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82518 -0.00024 -0.00020 -0.00039 -0.00059 2.82459 R2 2.68641 0.00037 0.00209 -0.00030 0.00180 2.68821 R3 2.07957 -0.00001 -0.00062 0.00029 -0.00033 2.07923 R4 2.07990 -0.00013 -0.00046 0.00005 -0.00042 2.07948 R5 2.51972 -0.00008 -0.00002 -0.00008 -0.00010 2.51963 R6 2.05294 0.00000 -0.00010 0.00008 -0.00002 2.05292 R7 2.77633 0.00006 0.00021 -0.00002 0.00019 2.77652 R8 2.05049 -0.00004 -0.00011 -0.00002 -0.00014 2.05035 R9 2.64778 -0.00002 -0.00012 0.00003 -0.00009 2.64768 R10 2.65105 0.00003 0.00013 -0.00004 0.00009 2.65114 R11 2.62683 0.00002 0.00006 0.00001 0.00007 2.62690 R12 2.04940 -0.00000 -0.00000 -0.00001 -0.00001 2.04939 R13 2.62643 -0.00003 -0.00004 -0.00003 -0.00007 2.62636 R14 2.04804 0.00000 -0.00001 0.00001 0.00000 2.04804 R15 2.63385 0.00002 0.00002 0.00004 0.00006 2.63391 R16 2.04736 0.00000 0.00002 -0.00001 0.00001 2.04737 R17 2.62083 -0.00003 -0.00005 -0.00003 -0.00008 2.62075 R18 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R19 2.04706 0.00001 -0.00000 0.00002 0.00002 2.04707 R20 1.81791 -0.00005 0.00003 -0.00001 0.00002 1.81794 A1 1.93524 -0.00004 -0.00061 0.00021 -0.00040 1.93484 A2 1.90313 -0.00002 0.00060 -0.00055 0.00005 1.90318 A3 1.90273 0.00001 0.00075 -0.00042 0.00033 1.90306 A4 1.92925 -0.00002 -0.00126 0.00065 -0.00061 1.92865 A5 1.92910 0.00001 -0.00110 0.00042 -0.00067 1.92843 A6 1.86268 0.00006 0.00175 -0.00036 0.00139 1.86407 A7 2.18035 0.00009 0.00002 0.00036 0.00038 2.18074 A8 1.98945 -0.00009 0.00050 -0.00062 -0.00013 1.98932 A9 2.11338 0.00000 -0.00052 0.00026 -0.00026 2.11312 A10 2.21891 -0.00007 -0.00002 -0.00024 -0.00026 2.21865 A11 2.04981 0.00001 0.00031 -0.00008 0.00023 2.05004 A12 2.01445 0.00006 -0.00029 0.00032 0.00003 2.01447 A13 2.07173 -0.00004 -0.00007 -0.00009 -0.00016 2.07157 A14 2.15652 0.00005 0.00006 0.00011 0.00017 2.15669 A15 2.05494 -0.00001 0.00001 -0.00003 -0.00001 2.05492 A16 2.11798 0.00001 -0.00003 0.00003 0.00000 2.11798 A17 2.07643 -0.00000 0.00002 -0.00002 0.00001 2.07644 A18 2.08877 -0.00000 0.00001 -0.00001 -0.00001 2.08876 A19 2.09618 0.00000 0.00001 -0.00001 -0.00000 2.09617 A20 2.09022 0.00000 0.00007 -0.00003 0.00004 2.09026 A21 2.09679 -0.00000 -0.00007 0.00004 -0.00004 2.09675 A22 2.08286 -0.00000 0.00006 -0.00004 0.00003 2.08289 A23 2.10124 -0.00000 -0.00007 0.00003 -0.00004 2.10120 A24 2.09908 0.00000 0.00001 0.00001 0.00001 2.09910 A25 2.10242 -0.00000 -0.00008 0.00004 -0.00004 2.10238 A26 2.09290 -0.00000 -0.00004 0.00000 -0.00004 2.09286 A27 2.08786 0.00001 0.00012 -0.00004 0.00008 2.08793 A28 2.11197 0.00001 0.00003 -0.00000 0.00003 2.11200 A29 2.09401 -0.00000 -0.00014 0.00010 -0.00004 2.09397 A30 2.07719 -0.00001 0.00011 -0.00010 0.00001 2.07720 A31 1.89869 -0.00023 -0.00202 0.00028 -0.00174 1.89695 D1 0.03171 -0.00003 -0.00632 -0.00458 -0.01090 0.02081 D2 -3.11257 -0.00002 -0.00608 -0.00478 -0.01087 -3.12343 D3 2.15980 -0.00009 -0.00789 -0.00400 -0.01188 2.14791 D4 -0.98448 -0.00008 -0.00765 -0.00420 -0.01185 -0.99633 D5 -2.09593 -0.00002 -0.00505 -0.00496 -0.01002 -2.10594 D6 1.04298 -0.00001 -0.00482 -0.00517 -0.00999 1.03300 D7 -3.06900 -0.00004 -0.01471 -0.01385 -0.02856 -3.09756 D8 1.10144 0.00003 -0.01421 -0.01373 -0.02794 1.07350 D9 -0.95686 -0.00004 -0.01491 -0.01395 -0.02886 -0.98572 D10 3.14118 0.00001 0.00093 -0.00055 0.00039 3.14157 D11 0.00666 0.00001 0.00056 -0.00027 0.00029 0.00696 D12 0.00245 -0.00000 0.00068 -0.00033 0.00036 0.00280 D13 -3.13207 -0.00000 0.00031 -0.00005 0.00026 -3.13181 D14 -3.05574 -0.00000 -0.00114 -0.00090 -0.00203 -3.05777 D15 0.08782 -0.00000 -0.00134 -0.00069 -0.00203 0.08579 D16 0.07890 -0.00000 -0.00077 -0.00117 -0.00194 0.07696 D17 -3.06073 -0.00000 -0.00097 -0.00096 -0.00193 -3.06266 D18 3.13667 -0.00000 -0.00007 0.00025 0.00018 3.13686 D19 -0.00285 0.00000 0.00006 0.00019 0.00025 -0.00260 D20 -0.00677 0.00000 0.00012 0.00005 0.00017 -0.00659 D21 3.13689 0.00000 0.00025 -0.00000 0.00024 3.13714 D22 -3.13644 0.00000 0.00010 -0.00023 -0.00013 -3.13657 D23 0.01078 0.00000 -0.00001 -0.00036 -0.00037 0.01041 D24 0.00710 -0.00000 -0.00009 -0.00003 -0.00012 0.00698 D25 -3.12887 -0.00000 -0.00020 -0.00015 -0.00036 -3.12922 D26 0.00237 -0.00000 -0.00001 -0.00011 -0.00012 0.00226 D27 -3.14019 0.00000 -0.00002 -0.00000 -0.00003 -3.14022 D28 -3.14130 -0.00000 -0.00013 -0.00005 -0.00019 -3.14149 D29 -0.00068 -0.00000 -0.00015 0.00005 -0.00010 -0.00078 D30 0.00188 -0.00000 -0.00014 0.00014 0.00000 0.00188 D31 3.14021 0.00000 0.00002 0.00008 0.00009 3.14030 D32 -3.13874 -0.00000 -0.00012 0.00004 -0.00009 -3.13883 D33 -0.00041 0.00000 0.00003 -0.00003 0.00000 -0.00041 D34 -0.00153 0.00000 0.00017 -0.00012 0.00005 -0.00148 D35 3.13608 0.00000 0.00023 -0.00003 0.00020 3.13628 D36 -3.13986 -0.00000 0.00001 -0.00005 -0.00004 -3.13990 D37 -0.00225 0.00000 0.00008 0.00003 0.00011 -0.00214 D38 -0.00308 0.00000 -0.00005 0.00006 0.00001 -0.00307 D39 3.13294 0.00000 0.00006 0.00019 0.00024 3.13319 D40 -3.14070 -0.00000 -0.00011 -0.00002 -0.00014 -3.14084 D41 -0.00467 0.00000 -0.00001 0.00010 0.00010 -0.00458 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.030673 0.001800 NO RMS Displacement 0.005165 0.001200 NO Predicted change in Energy=-1.973043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013015 0.028157 -0.001891 2 6 0 0.039261 -0.009404 1.492114 3 6 0 1.145078 -0.001182 2.237008 4 6 0 1.226527 -0.036650 3.703589 5 6 0 2.483768 0.081789 4.310533 6 6 0 2.624158 0.060925 5.693363 7 6 0 1.505437 -0.082250 6.505485 8 6 0 0.247121 -0.206358 5.919025 9 6 0 0.109501 -0.185759 4.539180 10 1 0 -0.878584 -0.291989 4.108057 11 1 0 -0.631086 -0.323451 6.543466 12 1 0 1.609599 -0.100312 7.583738 13 1 0 3.609017 0.155867 6.135642 14 1 0 3.361395 0.193749 3.683356 15 1 0 2.097215 0.042259 1.718574 16 1 0 -0.945186 -0.042768 1.950291 17 8 0 1.333219 0.046576 -0.531360 18 1 0 1.280080 0.110660 -1.489761 19 1 0 -0.539017 -0.848120 -0.373408 20 1 0 -0.545583 0.918103 -0.328811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494707 0.000000 3 C 2.509003 1.333328 0.000000 4 C 3.899666 2.510172 1.469269 0.000000 5 C 4.970362 3.731945 2.469511 1.401093 0.000000 6 C 6.265386 4.933268 3.760043 2.433535 1.390095 7 C 6.677234 5.223875 4.284429 2.816113 2.408704 8 C 5.930181 4.436163 3.795481 2.428208 2.769994 9 C 4.547130 3.052974 2.531104 1.402923 2.400209 10 H 4.217715 2.786656 2.771390 2.158769 3.389117 11 H 6.586364 5.105306 4.669497 3.405567 3.853897 12 H 7.752893 6.291431 5.367786 3.899532 3.392816 13 H 7.114552 5.859422 4.614651 3.410015 2.145389 14 H 4.981979 3.984895 2.653674 2.147360 1.084489 15 H 2.702608 2.071020 1.085000 2.169011 2.620923 16 H 2.175820 1.086359 2.110246 2.791135 4.164611 17 O 1.422539 2.402479 2.775164 4.237110 4.976839 18 H 1.956022 3.231969 3.730890 5.195715 5.923944 19 H 1.100284 2.125564 3.219899 4.516363 5.651660 20 H 1.100414 2.125577 3.207311 4.506903 5.603561 6 7 8 9 10 6 C 0.000000 7 C 1.389812 0.000000 8 C 2.402637 1.393807 0.000000 9 C 2.777857 2.413650 1.386844 0.000000 10 H 3.860950 3.387507 2.134045 1.083265 0.000000 11 H 3.386300 2.150430 1.083921 2.141166 2.448155 12 H 2.151475 1.083423 2.153802 3.395133 4.278802 13 H 1.083777 2.149077 3.388285 3.861607 4.944718 14 H 2.145062 3.388977 3.854479 3.383974 4.288792 15 H 4.009609 4.824958 4.596569 3.458152 3.831022 16 H 5.173157 5.172708 4.147193 2.799136 2.173132 17 O 6.357193 7.040131 6.546071 5.221287 5.150815 18 H 7.307961 8.000748 7.487164 6.148679 6.013113 19 H 6.902010 7.217029 6.373742 4.999282 4.528589 20 H 6.859197 7.205205 6.397518 5.034380 4.610966 11 12 13 14 15 11 H 0.000000 12 H 2.480449 0.000000 13 H 4.286553 2.481991 0.000000 14 H 4.938384 4.285819 2.465047 0.000000 15 H 5.554903 5.887125 4.670004 2.341254 0.000000 16 H 4.612451 6.185949 6.188488 4.648236 3.052397 17 O 7.351774 8.121131 7.045574 4.679635 2.376112 18 H 8.268842 9.081932 7.973253 5.576730 3.311465 19 H 6.937355 8.275985 7.783437 5.723289 3.481218 20 H 6.984050 8.263801 7.722101 5.646826 3.455903 16 17 18 19 20 16 H 0.000000 17 O 3.370119 0.000000 18 H 4.099915 0.962010 0.000000 19 H 2.492617 2.081033 2.339790 0.000000 20 H 2.505446 2.080981 2.309289 1.766797 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338796 -0.538331 0.044774 2 6 0 -1.857330 -0.736744 0.050964 3 6 0 -0.955261 0.243017 -0.013111 4 6 0 0.507340 0.103217 -0.010427 5 6 0 1.293822 1.262398 0.017996 6 6 0 2.682217 1.194344 0.027582 7 6 0 3.319737 -0.040438 0.006164 8 6 0 2.553442 -1.204215 -0.027183 9 6 0 1.168418 -1.133898 -0.037180 10 1 0 0.595897 -2.052878 -0.071201 11 1 0 3.041051 -2.172018 -0.049078 12 1 0 4.401565 -0.098890 0.012309 13 1 0 3.265479 2.107486 0.050983 14 1 0 0.803511 2.229575 0.034746 15 1 0 -1.325701 1.261360 -0.067665 16 1 0 -1.551479 -1.777099 0.116484 17 8 0 -3.664500 0.841925 -0.066699 18 1 0 -4.621003 0.937036 -0.027725 19 1 0 -3.773508 -1.105665 -0.791756 20 1 0 -3.761333 -0.960406 0.969018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2358235 0.6059989 0.5321362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4537551794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000244 0.000008 -0.000017 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307139316 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010338 0.000108653 0.000073153 2 6 0.000108062 0.000020432 -0.000057164 3 6 0.000022248 -0.000056362 0.000002074 4 6 -0.000048946 -0.000007619 0.000004469 5 6 0.000003305 -0.000001371 -0.000002130 6 6 -0.000009299 0.000003409 0.000012758 7 6 0.000020035 -0.000001871 0.000005325 8 6 -0.000009254 -0.000000064 -0.000017645 9 6 0.000017791 0.000001620 0.000004795 10 1 -0.000006343 0.000000826 0.000007042 11 1 0.000000007 -0.000000911 -0.000001080 12 1 -0.000001799 0.000000623 -0.000000519 13 1 0.000001695 0.000001875 -0.000001273 14 1 -0.000001367 0.000002428 0.000001176 15 1 -0.000010509 0.000009266 -0.000020244 16 1 -0.000037638 0.000038822 -0.000035090 17 8 -0.000022846 -0.000002948 0.000013180 18 1 -0.000009319 0.000004627 0.000018600 19 1 -0.000000489 -0.000065808 -0.000015575 20 1 -0.000025672 -0.000055627 0.000008148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108653 RMS 0.000030181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097070 RMS 0.000019937 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.68D-06 DEPred=-1.97D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 5.9112D-01 1.6904D-01 Trust test= 1.87D+00 RLast= 5.63D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00689 0.01182 0.01769 0.01794 Eigenvalues --- 0.02085 0.02096 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02212 0.02223 0.02228 0.02991 Eigenvalues --- 0.06403 0.07365 0.11633 0.14050 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16019 Eigenvalues --- 0.16693 0.18489 0.21999 0.22020 0.22107 Eigenvalues --- 0.22704 0.23526 0.25156 0.26495 0.32553 Eigenvalues --- 0.34206 0.35161 0.35439 0.35488 0.35543 Eigenvalues --- 0.35552 0.35586 0.35614 0.35698 0.36021 Eigenvalues --- 0.42015 0.42405 0.43371 0.45952 0.46255 Eigenvalues --- 0.47307 0.47825 0.55374 0.58944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.18905873D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.26471 -1.98646 0.72175 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00417126 RMS(Int)= 0.00003409 Iteration 2 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82459 -0.00010 -0.00096 0.00045 -0.00051 2.82408 R2 2.68821 -0.00004 0.00110 -0.00094 0.00016 2.68837 R3 2.07923 0.00006 0.00010 0.00011 0.00021 2.07945 R4 2.07948 -0.00003 -0.00044 0.00024 -0.00021 2.07927 R5 2.51963 -0.00002 -0.00017 0.00010 -0.00006 2.51956 R6 2.05292 0.00002 0.00010 -0.00001 0.00009 2.05301 R7 2.77652 0.00001 0.00016 -0.00008 0.00008 2.77660 R8 2.05035 0.00000 -0.00011 0.00008 -0.00003 2.05032 R9 2.64768 0.00001 -0.00003 0.00005 0.00001 2.64770 R10 2.65114 -0.00001 0.00003 -0.00004 -0.00001 2.65113 R11 2.62690 0.00001 0.00006 -0.00002 0.00004 2.62694 R12 2.04939 -0.00000 -0.00001 0.00000 -0.00001 2.04938 R13 2.62636 -0.00001 -0.00009 0.00003 -0.00006 2.62631 R14 2.04804 0.00000 0.00001 -0.00000 0.00001 2.04805 R15 2.63391 0.00001 0.00009 -0.00004 0.00005 2.63397 R16 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R17 2.62075 -0.00001 -0.00010 0.00005 -0.00005 2.62071 R18 2.04831 -0.00000 -0.00001 0.00000 -0.00000 2.04831 R19 2.04707 0.00000 0.00004 -0.00002 0.00001 2.04709 R20 1.81794 -0.00002 -0.00004 0.00001 -0.00002 1.81791 A1 1.93484 -0.00002 -0.00024 0.00019 -0.00004 1.93480 A2 1.90318 -0.00000 -0.00040 0.00024 -0.00016 1.90302 A3 1.90306 0.00001 0.00013 0.00012 0.00025 1.90331 A4 1.92865 -0.00000 -0.00030 0.00001 -0.00029 1.92836 A5 1.92843 0.00002 0.00006 0.00006 0.00012 1.92855 A6 1.86407 -0.00001 0.00078 -0.00065 0.00013 1.86420 A7 2.18074 0.00005 0.00063 -0.00006 0.00058 2.18131 A8 1.98932 -0.00008 -0.00082 0.00005 -0.00077 1.98855 A9 2.11312 0.00002 0.00019 0.00000 0.00019 2.11331 A10 2.21865 -0.00002 -0.00046 0.00024 -0.00021 2.21844 A11 2.05004 -0.00001 -0.00001 -0.00007 -0.00009 2.04995 A12 2.01447 0.00003 0.00047 -0.00017 0.00030 2.01477 A13 2.07157 -0.00001 -0.00022 0.00010 -0.00012 2.07145 A14 2.15669 0.00002 0.00027 -0.00009 0.00018 2.15687 A15 2.05492 -0.00001 -0.00005 -0.00001 -0.00006 2.05487 A16 2.11798 0.00001 0.00004 0.00001 0.00005 2.11803 A17 2.07644 -0.00000 -0.00001 -0.00001 -0.00002 2.07642 A18 2.08876 -0.00000 -0.00003 -0.00000 -0.00003 2.08873 A19 2.09617 -0.00000 -0.00001 0.00000 -0.00001 2.09616 A20 2.09026 -0.00000 0.00001 -0.00003 -0.00002 2.09025 A21 2.09675 0.00000 0.00000 0.00002 0.00003 2.09678 A22 2.08289 -0.00001 -0.00002 -0.00002 -0.00004 2.08285 A23 2.10120 0.00000 0.00000 0.00004 0.00004 2.10124 A24 2.09910 0.00000 0.00002 -0.00002 0.00000 2.09910 A25 2.10238 0.00001 0.00002 0.00003 0.00005 2.10243 A26 2.09286 -0.00000 -0.00003 0.00001 -0.00003 2.09284 A27 2.08793 -0.00000 0.00001 -0.00003 -0.00002 2.08791 A28 2.11200 0.00000 0.00003 -0.00001 0.00001 2.11202 A29 2.09397 0.00001 0.00007 0.00003 0.00010 2.09407 A30 2.07720 -0.00001 -0.00009 -0.00001 -0.00011 2.07709 A31 1.89695 -0.00002 -0.00114 0.00070 -0.00044 1.89651 D1 0.02081 -0.00002 -0.01010 -0.00019 -0.01029 0.01052 D2 -3.12343 -0.00001 -0.00964 -0.00012 -0.00976 -3.13319 D3 2.14791 -0.00004 -0.01089 0.00011 -0.01078 2.13713 D4 -0.99633 -0.00003 -0.01044 0.00019 -0.01025 -1.00658 D5 -2.10594 -0.00004 -0.01011 -0.00047 -0.01058 -2.11652 D6 1.03300 -0.00003 -0.00965 -0.00039 -0.01005 1.02295 D7 -3.09756 -0.00001 -0.01478 0.00010 -0.01467 -3.11223 D8 1.07350 0.00001 -0.01391 -0.00034 -0.01425 1.05925 D9 -0.98572 0.00001 -0.01473 0.00042 -0.01431 -1.00003 D10 3.14157 0.00001 0.00024 0.00028 0.00052 -3.14110 D11 0.00696 0.00001 0.00055 0.00018 0.00073 0.00769 D12 0.00280 -0.00000 -0.00024 0.00020 -0.00004 0.00276 D13 -3.13181 0.00000 0.00006 0.00010 0.00017 -3.13164 D14 -3.05777 0.00000 -0.00101 -0.00012 -0.00114 -3.05891 D15 0.08579 -0.00000 -0.00098 -0.00024 -0.00122 0.08457 D16 0.07696 -0.00000 -0.00131 -0.00003 -0.00134 0.07561 D17 -3.06266 -0.00000 -0.00128 -0.00015 -0.00143 -3.06409 D18 3.13686 -0.00000 0.00014 -0.00009 0.00005 3.13691 D19 -0.00260 0.00000 0.00019 -0.00006 0.00013 -0.00247 D20 -0.00659 0.00000 0.00011 0.00003 0.00013 -0.00646 D21 3.13714 0.00000 0.00016 0.00005 0.00021 3.13735 D22 -3.13657 -0.00000 -0.00012 0.00003 -0.00008 -3.13665 D23 0.01041 -0.00000 -0.00031 0.00004 -0.00027 0.01014 D24 0.00698 -0.00000 -0.00008 -0.00009 -0.00017 0.00682 D25 -3.12922 -0.00000 -0.00028 -0.00008 -0.00036 -3.12958 D26 0.00226 0.00000 -0.00010 0.00013 0.00003 0.00229 D27 -3.14022 0.00000 -0.00000 0.00001 0.00001 -3.14021 D28 -3.14149 0.00000 -0.00015 0.00010 -0.00005 -3.14154 D29 -0.00078 -0.00000 -0.00005 -0.00001 -0.00007 -0.00085 D30 0.00188 -0.00000 0.00006 -0.00022 -0.00016 0.00172 D31 3.14030 -0.00000 0.00009 -0.00006 0.00002 3.14032 D32 -3.13883 -0.00000 -0.00003 -0.00011 -0.00014 -3.13897 D33 -0.00041 0.00000 -0.00001 0.00005 0.00004 -0.00036 D34 -0.00148 0.00000 -0.00004 0.00016 0.00013 -0.00135 D35 3.13628 0.00000 0.00011 0.00009 0.00020 3.13648 D36 -3.13990 -0.00000 -0.00006 0.00000 -0.00006 -3.13996 D37 -0.00214 -0.00000 0.00008 -0.00007 0.00002 -0.00213 D38 -0.00307 0.00000 0.00005 -0.00001 0.00004 -0.00303 D39 3.13319 0.00000 0.00024 -0.00001 0.00023 3.13342 D40 -3.14084 0.00000 -0.00009 0.00006 -0.00003 -3.14087 D41 -0.00458 0.00000 0.00010 0.00006 0.00016 -0.00442 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023801 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-3.012627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012975 0.028049 -0.001728 2 6 0 0.039945 -0.008899 1.492010 3 6 0 1.145682 -0.001025 2.236967 4 6 0 1.226702 -0.036572 3.703613 5 6 0 2.484033 0.080091 4.310731 6 6 0 2.624279 0.059025 5.693593 7 6 0 1.505309 -0.082607 6.505591 8 6 0 0.246856 -0.204779 5.918950 9 6 0 0.109389 -0.183943 4.539118 10 1 0 -0.878897 -0.288450 4.108018 11 1 0 -0.631601 -0.320476 6.543297 12 1 0 1.609298 -0.100803 7.583857 13 1 0 3.609244 0.152589 6.135938 14 1 0 3.361877 0.190890 3.683659 15 1 0 2.097805 0.042353 1.718536 16 1 0 -0.944676 -0.042026 1.949944 17 8 0 1.332911 0.059171 -0.531504 18 1 0 1.278535 0.109162 -1.490662 19 1 0 -0.530254 -0.854040 -0.372795 20 1 0 -0.554472 0.912133 -0.328943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494439 0.000000 3 C 2.509109 1.333296 0.000000 4 C 3.899598 2.510049 1.469312 0.000000 5 C 4.970527 3.731845 2.469465 1.401100 0.000000 6 C 6.265505 4.933224 3.760069 2.433594 1.390116 7 C 6.677163 5.223860 4.284523 2.816172 2.408689 8 C 5.929869 4.436100 3.795577 2.428191 2.769924 9 C 4.546814 3.052921 2.531257 1.402917 2.400168 10 H 4.217300 2.786739 2.771709 2.158827 3.389132 11 H 6.585917 5.105248 4.669611 3.405540 3.853827 12 H 7.752803 6.291416 5.367880 3.899590 3.392822 13 H 7.114746 5.859355 4.614619 3.410057 2.145399 14 H 4.982343 3.984780 2.653539 2.147349 1.084484 15 H 2.702967 2.070924 1.084984 2.169235 2.621082 16 H 2.175094 1.086407 2.110370 2.791105 4.164645 17 O 1.422626 2.402292 2.775447 4.237530 4.977224 18 H 1.955798 3.231776 3.731623 5.196577 5.925388 19 H 1.100395 2.125297 3.216715 4.513563 5.647472 20 H 1.100304 2.125441 3.210650 4.509338 5.608153 6 7 8 9 10 6 C 0.000000 7 C 1.389782 0.000000 8 C 2.402606 1.393835 0.000000 9 C 2.777862 2.413686 1.386820 0.000000 10 H 3.860962 3.387502 2.133963 1.083272 0.000000 11 H 3.386262 2.150439 1.083920 2.141131 2.448013 12 H 2.151472 1.083422 2.153828 3.395155 4.278760 13 H 1.083780 2.149070 3.388281 3.861615 4.944733 14 H 2.145058 3.388945 3.854405 3.383931 4.288825 15 H 4.009805 4.825201 4.596800 3.458423 3.831424 16 H 5.173254 5.172813 4.147197 2.799109 2.173093 17 O 6.357630 7.040634 6.546567 5.221812 5.151515 18 H 7.309382 8.001766 7.487675 6.149069 6.013138 19 H 6.898248 7.214625 6.372715 4.998505 4.529804 20 H 6.863177 7.207154 6.397327 5.033896 4.607957 11 12 13 14 15 11 H 0.000000 12 H 2.480453 0.000000 13 H 4.286548 2.482028 0.000000 14 H 4.938309 4.285810 2.465021 0.000000 15 H 5.555144 5.887370 4.670122 2.341293 0.000000 16 H 4.612422 6.186050 6.188587 4.648271 3.052435 17 O 7.352296 8.121642 7.045935 4.679920 2.376557 18 H 8.269081 9.082973 7.974906 5.578584 3.312796 19 H 6.937383 8.273655 7.778968 5.717988 3.476188 20 H 6.982332 8.265612 7.727103 5.653226 3.461684 16 17 18 19 20 16 H 0.000000 17 O 3.369753 0.000000 18 H 4.099183 0.961998 0.000000 19 H 2.495241 2.080993 2.334332 0.000000 20 H 2.501201 2.081055 2.313929 1.766883 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338636 -0.538816 0.040984 2 6 0 -1.857325 -0.736313 0.048811 3 6 0 -0.955225 0.243395 -0.014935 4 6 0 0.507385 0.103263 -0.011207 5 6 0 1.293979 1.262405 0.016025 6 6 0 2.682386 1.194287 0.026451 7 6 0 3.319824 -0.040537 0.007062 8 6 0 2.553404 -1.204305 -0.024916 9 6 0 1.168413 -1.133918 -0.035716 10 1 0 0.595946 -2.052988 -0.068426 11 1 0 3.040943 -2.172180 -0.045040 12 1 0 4.401640 -0.099095 0.013891 13 1 0 3.265671 2.107443 0.048903 14 1 0 0.803744 2.229640 0.031238 15 1 0 -1.325696 1.261691 -0.069828 16 1 0 -1.551717 -1.776760 0.114803 17 8 0 -3.664933 0.842337 -0.058070 18 1 0 -4.622148 0.935008 -0.033756 19 1 0 -3.770815 -1.098100 -0.802397 20 1 0 -3.763338 -0.970117 0.959829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363791 0.6059720 0.5320924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4524432239 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000212 0.000008 -0.000002 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307140353 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000134755 -0.000004437 -0.000033975 2 6 -0.000039768 -0.000002135 0.000027682 3 6 -0.000020045 -0.000025431 0.000015710 4 6 0.000013498 0.000005952 -0.000011146 5 6 0.000003898 0.000000913 0.000008404 6 6 0.000004350 -0.000004273 -0.000008688 7 6 -0.000010680 0.000003919 0.000000439 8 6 0.000008870 -0.000002672 0.000010904 9 6 -0.000004748 -0.000000634 -0.000015324 10 1 0.000001422 0.000000433 -0.000000652 11 1 -0.000001179 -0.000001509 -0.000000973 12 1 -0.000001442 -0.000000044 -0.000000282 13 1 -0.000000238 0.000001810 -0.000001450 14 1 0.000000820 0.000001704 -0.000000220 15 1 0.000010534 0.000011700 0.000000139 16 1 0.000004103 0.000015600 0.000011403 17 8 -0.000085043 -0.000003422 0.000008419 18 1 0.000029652 0.000007648 -0.000006522 19 1 -0.000014143 -0.000003900 0.000002477 20 1 -0.000034615 -0.000001222 -0.000006342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134755 RMS 0.000023989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054027 RMS 0.000011365 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.04D-06 DEPred=-3.01D-07 R= 3.45D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.9112D-01 1.0685D-01 Trust test= 3.45D+00 RLast= 3.56D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00412 0.01182 0.01766 0.01796 Eigenvalues --- 0.02085 0.02095 0.02143 0.02160 0.02192 Eigenvalues --- 0.02197 0.02213 0.02223 0.02228 0.02985 Eigenvalues --- 0.06417 0.07411 0.11608 0.14049 0.15950 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16086 0.19157 0.21995 0.22001 0.22088 Eigenvalues --- 0.22679 0.23502 0.25095 0.26381 0.33446 Eigenvalues --- 0.33938 0.35124 0.35437 0.35494 0.35546 Eigenvalues --- 0.35555 0.35588 0.35640 0.36012 0.37048 Eigenvalues --- 0.41069 0.42032 0.42415 0.45970 0.46248 Eigenvalues --- 0.47243 0.47748 0.55345 0.58699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.16142163D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.45409 -0.67051 0.21642 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098673 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82408 0.00004 -0.00010 0.00015 0.00004 2.82412 R2 2.68837 -0.00005 -0.00031 0.00012 -0.00020 2.68817 R3 2.07945 0.00001 0.00017 -0.00009 0.00008 2.07953 R4 2.07927 0.00002 -0.00000 0.00005 0.00005 2.07932 R5 2.51956 0.00000 -0.00001 -0.00000 -0.00001 2.51956 R6 2.05301 0.00000 0.00005 -0.00003 0.00001 2.05302 R7 2.77660 -0.00002 -0.00000 -0.00005 -0.00006 2.77654 R8 2.05032 0.00001 0.00002 0.00001 0.00003 2.05035 R9 2.64770 0.00000 0.00003 -0.00002 0.00001 2.64771 R10 2.65113 -0.00001 -0.00003 0.00001 -0.00002 2.65111 R11 2.62694 -0.00001 0.00000 -0.00002 -0.00001 2.62692 R12 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R13 2.62631 0.00001 -0.00001 0.00003 0.00001 2.62632 R14 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R15 2.63397 -0.00001 0.00001 -0.00002 -0.00001 2.63396 R16 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R17 2.62071 0.00001 -0.00000 0.00002 0.00001 2.62072 R18 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R19 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R20 1.81791 0.00001 -0.00002 0.00001 -0.00001 1.81791 A1 1.93480 0.00001 0.00007 -0.00000 0.00007 1.93486 A2 1.90302 -0.00001 -0.00008 -0.00009 -0.00017 1.90284 A3 1.90331 -0.00000 0.00004 -0.00008 -0.00004 1.90327 A4 1.92836 0.00001 0.00000 0.00011 0.00011 1.92847 A5 1.92855 0.00001 0.00020 0.00005 0.00025 1.92880 A6 1.86420 -0.00001 -0.00024 0.00001 -0.00023 1.86397 A7 2.18131 -0.00003 0.00018 -0.00027 -0.00009 2.18122 A8 1.98855 0.00003 -0.00032 0.00038 0.00005 1.98861 A9 2.11331 0.00000 0.00014 -0.00010 0.00004 2.11335 A10 2.21844 0.00002 -0.00004 0.00009 0.00005 2.21849 A11 2.04995 -0.00000 -0.00009 0.00006 -0.00003 2.04992 A12 2.01477 -0.00001 0.00013 -0.00015 -0.00002 2.01475 A13 2.07145 0.00001 -0.00002 0.00004 0.00002 2.07147 A14 2.15687 -0.00001 0.00004 -0.00008 -0.00004 2.15683 A15 2.05487 0.00000 -0.00002 0.00004 0.00001 2.05488 A16 2.11803 -0.00000 0.00002 -0.00003 -0.00001 2.11803 A17 2.07642 0.00000 -0.00001 0.00001 0.00000 2.07642 A18 2.08873 0.00000 -0.00001 0.00001 0.00000 2.08873 A19 2.09616 -0.00000 -0.00000 0.00000 0.00000 2.09616 A20 2.09025 -0.00000 -0.00002 -0.00000 -0.00002 2.09023 A21 2.09678 0.00000 0.00002 -0.00000 0.00002 2.09679 A22 2.08285 0.00000 -0.00002 0.00002 -0.00000 2.08284 A23 2.10124 0.00000 0.00003 -0.00001 0.00001 2.10125 A24 2.09910 -0.00000 -0.00000 -0.00001 -0.00001 2.09909 A25 2.10243 -0.00000 0.00003 -0.00003 0.00000 2.10243 A26 2.09284 0.00000 -0.00000 0.00001 0.00001 2.09285 A27 2.08791 -0.00000 -0.00003 0.00001 -0.00001 2.08790 A28 2.11202 -0.00000 0.00000 -0.00001 -0.00001 2.11201 A29 2.09407 0.00000 0.00005 -0.00004 0.00001 2.09408 A30 2.07709 0.00000 -0.00005 0.00005 -0.00000 2.07709 A31 1.89651 0.00005 0.00018 0.00016 0.00034 1.89685 D1 0.01052 -0.00001 -0.00232 0.00000 -0.00231 0.00821 D2 -3.13319 -0.00001 -0.00208 -0.00012 -0.00220 -3.13539 D3 2.13713 0.00000 -0.00232 0.00008 -0.00225 2.13489 D4 -1.00658 0.00000 -0.00209 -0.00005 -0.00213 -1.00871 D5 -2.11652 -0.00002 -0.00263 -0.00001 -0.00264 -2.11916 D6 1.02295 -0.00002 -0.00240 -0.00013 -0.00253 1.02042 D7 -3.11223 0.00000 -0.00048 0.00006 -0.00042 -3.11265 D8 1.05925 0.00000 -0.00043 0.00011 -0.00032 1.05893 D9 -1.00003 0.00001 -0.00025 -0.00000 -0.00025 -1.00028 D10 -3.14110 0.00000 0.00015 0.00003 0.00018 -3.14091 D11 0.00769 0.00001 0.00027 0.00013 0.00040 0.00809 D12 0.00276 0.00000 -0.00010 0.00016 0.00007 0.00282 D13 -3.13164 0.00001 0.00002 0.00026 0.00028 -3.13136 D14 -3.05891 -0.00000 -0.00008 -0.00023 -0.00031 -3.05922 D15 0.08457 0.00000 -0.00012 -0.00006 -0.00018 0.08438 D16 0.07561 -0.00000 -0.00019 -0.00033 -0.00052 0.07509 D17 -3.06409 -0.00000 -0.00023 -0.00016 -0.00039 -3.06448 D18 3.13691 0.00000 -0.00002 0.00015 0.00014 3.13705 D19 -0.00247 0.00000 0.00001 0.00010 0.00010 -0.00236 D20 -0.00646 0.00000 0.00002 -0.00000 0.00002 -0.00644 D21 3.13735 -0.00000 0.00004 -0.00006 -0.00002 3.13733 D22 -3.13665 -0.00000 -0.00001 -0.00012 -0.00012 -3.13677 D23 0.01014 -0.00000 -0.00004 -0.00011 -0.00015 0.00999 D24 0.00682 0.00000 -0.00005 0.00005 0.00000 0.00682 D25 -3.12958 0.00000 -0.00009 0.00006 -0.00003 -3.12961 D26 0.00229 -0.00000 0.00004 -0.00010 -0.00006 0.00222 D27 -3.14021 -0.00000 0.00001 -0.00001 -0.00000 -3.14021 D28 -3.14154 -0.00000 0.00002 -0.00004 -0.00003 -3.14156 D29 -0.00085 0.00000 -0.00001 0.00004 0.00003 -0.00081 D30 0.00172 0.00000 -0.00007 0.00016 0.00008 0.00180 D31 3.14032 0.00000 -0.00001 0.00004 0.00003 3.14036 D32 -3.13897 0.00000 -0.00004 0.00007 0.00002 -3.13895 D33 -0.00036 -0.00000 0.00002 -0.00005 -0.00003 -0.00039 D34 -0.00135 -0.00000 0.00005 -0.00011 -0.00006 -0.00141 D35 3.13648 -0.00000 0.00005 -0.00008 -0.00004 3.13645 D36 -3.13996 -0.00000 -0.00002 0.00001 -0.00001 -3.13997 D37 -0.00213 0.00000 -0.00002 0.00003 0.00002 -0.00211 D38 -0.00303 0.00000 0.00001 0.00000 0.00002 -0.00301 D39 3.13342 0.00000 0.00005 -0.00000 0.00005 3.13347 D40 -3.14087 -0.00000 0.00001 -0.00002 -0.00001 -3.14088 D41 -0.00442 0.00000 0.00005 -0.00003 0.00002 -0.00440 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-4.238129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013074 0.027640 -0.001751 2 6 0 0.039876 -0.008925 1.492022 3 6 0 1.145600 -0.001129 2.236992 4 6 0 1.226671 -0.036523 3.703609 5 6 0 2.484073 0.079648 4.310685 6 6 0 2.624350 0.058527 5.693536 7 6 0 1.505335 -0.082592 6.505574 8 6 0 0.246825 -0.204296 5.918971 9 6 0 0.109323 -0.183433 4.539136 10 1 0 -0.879022 -0.287526 4.108073 11 1 0 -0.631668 -0.319625 6.543338 12 1 0 1.609331 -0.100801 7.583839 13 1 0 3.609372 0.151706 6.135835 14 1 0 3.361946 0.190070 3.683584 15 1 0 2.097727 0.042263 1.718539 16 1 0 -0.944782 -0.041799 1.949912 17 8 0 1.332899 0.061366 -0.531364 18 1 0 1.278838 0.110656 -1.490574 19 1 0 -0.528384 -0.855705 -0.372545 20 1 0 -0.556447 0.910324 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494461 0.000000 3 C 2.509066 1.333292 0.000000 4 C 3.899568 2.510052 1.469283 0.000000 5 C 4.970478 3.731864 2.469461 1.401106 0.000000 6 C 6.265462 4.933232 3.760048 2.433588 1.390108 7 C 6.677146 5.223859 4.284489 2.816165 2.408690 8 C 5.929873 4.436088 3.795530 2.428183 2.769925 9 C 4.546809 3.052896 2.531199 1.402909 2.400175 10 H 4.217324 2.786703 2.771653 2.158827 3.389141 11 H 6.585930 5.105222 4.669554 3.405529 3.853829 12 H 7.752787 6.291411 5.367844 3.899582 3.392826 13 H 7.114683 5.859360 4.614597 3.410046 2.145381 14 H 4.982271 3.984808 2.653559 2.147357 1.084486 15 H 2.702848 2.070913 1.084998 2.169204 2.621046 16 H 2.175155 1.086413 2.110395 2.791181 4.164739 17 O 1.422520 2.402279 2.775389 4.237436 4.977046 18 H 1.955925 3.231904 3.731621 5.196530 5.925214 19 H 1.100438 2.125222 3.215930 4.512905 5.646453 20 H 1.100328 2.125453 3.211411 4.509961 5.609235 6 7 8 9 10 6 C 0.000000 7 C 1.389790 0.000000 8 C 2.402607 1.393829 0.000000 9 C 2.777867 2.413690 1.386827 0.000000 10 H 3.860967 3.387502 2.133967 1.083271 0.000000 11 H 3.386269 2.150440 1.083921 2.141131 2.448005 12 H 2.151486 1.083421 2.153814 3.395154 4.278752 13 H 1.083779 2.149087 3.388287 3.861620 4.944737 14 H 2.145054 3.388949 3.854407 3.383936 4.288834 15 H 4.009763 4.825165 4.596766 3.458389 3.831405 16 H 5.173345 5.172891 4.147260 2.799157 2.173100 17 O 6.357456 7.040523 6.546523 5.221785 5.151572 18 H 7.309211 8.001689 7.487697 6.149118 6.013298 19 H 6.897311 7.214031 6.372477 4.998323 4.530090 20 H 6.864156 7.207722 6.397464 5.033930 4.607437 11 12 13 14 15 11 H 0.000000 12 H 2.480444 0.000000 13 H 4.286564 2.482063 0.000000 14 H 4.938312 4.285819 2.465000 0.000000 15 H 5.555109 5.887337 4.670069 2.341260 0.000000 16 H 4.612460 6.186122 6.188676 4.648364 3.052451 17 O 7.352284 8.121529 7.045710 4.679678 2.376425 18 H 8.269154 9.082890 7.974659 5.578311 3.312652 19 H 6.937398 8.273074 7.777847 5.716686 3.474973 20 H 6.982156 8.266165 7.728292 5.654660 3.462873 16 17 18 19 20 16 H 0.000000 17 O 3.369748 0.000000 18 H 4.099350 0.961995 0.000000 19 H 2.495924 2.081013 2.334500 0.000000 20 H 2.500358 2.081158 2.314407 1.766784 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338640 -0.538795 0.039983 2 6 0 -1.857327 -0.736417 0.048357 3 6 0 -0.955216 0.243282 -0.015305 4 6 0 0.507372 0.103231 -0.011278 5 6 0 1.293931 1.262411 0.015615 6 6 0 2.682331 1.194333 0.026133 7 6 0 3.319806 -0.040489 0.007252 8 6 0 2.553420 -1.204281 -0.024409 9 6 0 1.168421 -1.133938 -0.035327 10 1 0 0.595986 -2.053038 -0.067739 11 1 0 3.040978 -2.172156 -0.044169 12 1 0 4.401621 -0.099031 0.014183 13 1 0 3.265575 2.107521 0.048315 14 1 0 0.803667 2.229639 0.030455 15 1 0 -1.325711 1.261587 -0.070162 16 1 0 -1.551771 -1.776871 0.114573 17 8 0 -3.664843 0.842459 -0.056414 18 1 0 -4.622052 0.935376 -0.032927 19 1 0 -3.770164 -1.096439 -0.804875 20 1 0 -3.763977 -0.972288 0.957530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363371 0.6059889 0.5320979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4550109298 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000047 0.000003 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307140452 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000036647 -0.000010800 -0.000029867 2 6 -0.000024772 -0.000000773 0.000016672 3 6 -0.000002611 0.000000722 0.000004044 4 6 0.000011851 -0.000003222 -0.000002690 5 6 -0.000000060 -0.000001045 0.000003810 6 6 0.000001750 0.000003326 -0.000003372 7 6 -0.000005363 -0.000002817 -0.000001062 8 6 0.000002775 0.000000903 0.000005013 9 6 -0.000003572 0.000000501 -0.000001798 10 1 0.000001525 -0.000000419 -0.000001332 11 1 -0.000000078 -0.000000742 -0.000000152 12 1 0.000000383 0.000000304 0.000000257 13 1 -0.000000726 0.000001292 0.000001039 14 1 -0.000000262 0.000001571 -0.000000189 15 1 0.000002350 0.000003699 0.000003677 16 1 0.000008760 0.000001289 0.000004539 17 8 -0.000032130 -0.000001168 0.000012275 18 1 0.000001844 0.000002235 -0.000002705 19 1 0.000003607 0.000002558 -0.000003046 20 1 -0.000001918 0.000002587 -0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036647 RMS 0.000009094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032140 RMS 0.000005448 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -9.84D-08 DEPred=-4.24D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.90D-03 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00363 0.01174 0.01766 0.01797 Eigenvalues --- 0.02083 0.02098 0.02143 0.02160 0.02192 Eigenvalues --- 0.02198 0.02218 0.02223 0.02228 0.02963 Eigenvalues --- 0.06443 0.06754 0.11451 0.14050 0.15636 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16030 0.18290 0.21723 0.21999 0.22022 Eigenvalues --- 0.22160 0.23484 0.24966 0.26387 0.31040 Eigenvalues --- 0.33836 0.35011 0.35233 0.35439 0.35541 Eigenvalues --- 0.35553 0.35577 0.35594 0.35652 0.36302 Eigenvalues --- 0.39882 0.42027 0.42410 0.45941 0.46241 Eigenvalues --- 0.47185 0.47721 0.55297 0.58702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.19654640D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30412 -0.36358 0.05946 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018777 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82412 0.00003 0.00004 0.00005 0.00009 2.82421 R2 2.68817 -0.00003 -0.00007 -0.00005 -0.00012 2.68805 R3 2.07953 -0.00000 0.00001 -0.00001 0.00000 2.07953 R4 2.07932 0.00001 0.00003 -0.00001 0.00002 2.07934 R5 2.51956 0.00001 0.00000 0.00002 0.00002 2.51958 R6 2.05302 -0.00001 -0.00000 -0.00002 -0.00002 2.05300 R7 2.77654 -0.00000 -0.00002 0.00002 -0.00000 2.77654 R8 2.05035 0.00000 0.00001 -0.00001 0.00000 2.05035 R9 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R10 2.65111 0.00000 -0.00000 0.00001 0.00000 2.65112 R11 2.62692 -0.00000 -0.00001 0.00000 -0.00001 2.62692 R12 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 R13 2.62632 0.00000 0.00001 -0.00000 0.00001 2.62633 R14 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 R15 2.63396 -0.00000 -0.00001 -0.00000 -0.00001 2.63395 R16 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R17 2.62072 0.00000 0.00001 0.00000 0.00001 2.62073 R18 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R19 2.04709 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 R20 1.81791 0.00000 -0.00000 0.00000 0.00000 1.81791 A1 1.93486 -0.00000 0.00002 -0.00003 -0.00000 1.93486 A2 1.90284 0.00000 -0.00004 0.00007 0.00003 1.90288 A3 1.90327 0.00000 -0.00003 0.00004 0.00002 1.90329 A4 1.92847 -0.00000 0.00005 -0.00006 -0.00001 1.92847 A5 1.92880 -0.00000 0.00007 -0.00007 -0.00000 1.92880 A6 1.86397 -0.00000 -0.00008 0.00004 -0.00004 1.86393 A7 2.18122 -0.00001 -0.00006 -0.00001 -0.00007 2.18115 A8 1.98861 0.00001 0.00006 0.00002 0.00009 1.98869 A9 2.11335 -0.00000 0.00000 -0.00002 -0.00002 2.11334 A10 2.21849 0.00001 0.00003 0.00002 0.00005 2.21854 A11 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 A12 2.01475 -0.00001 -0.00002 -0.00003 -0.00005 2.01470 A13 2.07147 0.00000 0.00001 0.00001 0.00002 2.07149 A14 2.15683 -0.00000 -0.00002 0.00000 -0.00002 2.15681 A15 2.05488 -0.00000 0.00001 -0.00001 -0.00000 2.05488 A16 2.11803 -0.00000 -0.00000 0.00000 -0.00000 2.11802 A17 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A18 2.08873 0.00000 0.00000 0.00000 0.00000 2.08874 A19 2.09616 0.00000 0.00000 -0.00000 0.00000 2.09616 A20 2.09023 0.00000 -0.00000 0.00001 0.00001 2.09023 A21 2.09679 -0.00000 0.00000 -0.00001 -0.00001 2.09679 A22 2.08284 0.00000 0.00000 0.00000 0.00000 2.08285 A23 2.10125 -0.00000 0.00000 -0.00001 -0.00001 2.10125 A24 2.09909 0.00000 -0.00000 0.00001 0.00000 2.09909 A25 2.10243 -0.00000 -0.00000 -0.00000 -0.00000 2.10243 A26 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09285 A27 2.08790 0.00000 -0.00000 0.00000 0.00000 2.08790 A28 2.11201 0.00000 -0.00000 0.00000 0.00000 2.11201 A29 2.09408 -0.00000 -0.00000 -0.00001 -0.00001 2.09407 A30 2.07709 0.00000 0.00001 0.00001 0.00001 2.07710 A31 1.89685 0.00000 0.00013 -0.00009 0.00004 1.89689 D1 0.00821 -0.00000 -0.00009 -0.00004 -0.00013 0.00808 D2 -3.13539 -0.00000 -0.00009 0.00002 -0.00007 -3.13547 D3 2.13489 -0.00000 -0.00004 -0.00008 -0.00012 2.13477 D4 -1.00871 -0.00000 -0.00004 -0.00002 -0.00006 -1.00878 D5 -2.11916 0.00000 -0.00017 0.00004 -0.00014 -2.11930 D6 1.02042 0.00000 -0.00017 0.00009 -0.00008 1.02034 D7 -3.11265 0.00000 0.00075 0.00004 0.00078 -3.11187 D8 1.05893 -0.00000 0.00075 -0.00000 0.00075 1.05968 D9 -1.00028 0.00000 0.00077 0.00003 0.00080 -0.99948 D10 -3.14091 0.00000 0.00002 0.00010 0.00012 -3.14079 D11 0.00809 0.00000 0.00008 0.00002 0.00010 0.00818 D12 0.00282 0.00000 0.00002 0.00004 0.00006 0.00289 D13 -3.13136 0.00000 0.00008 -0.00004 0.00004 -3.13133 D14 -3.05922 -0.00000 -0.00003 -0.00013 -0.00016 -3.05938 D15 0.08438 -0.00000 0.00002 -0.00020 -0.00018 0.08421 D16 0.07509 -0.00000 -0.00008 -0.00006 -0.00013 0.07496 D17 -3.06448 -0.00000 -0.00003 -0.00012 -0.00015 -3.06464 D18 3.13705 -0.00000 0.00004 -0.00004 0.00000 3.13705 D19 -0.00236 0.00000 0.00002 -0.00002 0.00000 -0.00236 D20 -0.00644 0.00000 -0.00000 0.00002 0.00002 -0.00642 D21 3.13733 0.00000 -0.00002 0.00004 0.00002 3.13735 D22 -3.13677 -0.00000 -0.00003 0.00003 -0.00001 -3.13678 D23 0.00999 -0.00000 -0.00003 0.00002 -0.00001 0.00998 D24 0.00682 -0.00000 0.00001 -0.00004 -0.00003 0.00679 D25 -3.12961 -0.00000 0.00001 -0.00004 -0.00003 -3.12964 D26 0.00222 0.00000 -0.00002 0.00004 0.00002 0.00224 D27 -3.14021 -0.00000 -0.00000 -0.00001 -0.00001 -3.14022 D28 -3.14156 0.00000 -0.00001 0.00002 0.00001 -3.14155 D29 -0.00081 -0.00000 0.00001 -0.00002 -0.00001 -0.00082 D30 0.00180 -0.00000 0.00003 -0.00008 -0.00005 0.00175 D31 3.14036 -0.00000 0.00001 -0.00002 -0.00001 3.14034 D32 -3.13895 -0.00000 0.00001 -0.00004 -0.00002 -3.13897 D33 -0.00039 0.00000 -0.00001 0.00002 0.00001 -0.00038 D34 -0.00141 0.00000 -0.00003 0.00007 0.00004 -0.00137 D35 3.13645 0.00000 -0.00002 0.00005 0.00003 3.13648 D36 -3.13997 0.00000 0.00000 0.00001 0.00001 -3.13996 D37 -0.00211 -0.00000 0.00000 -0.00001 -0.00000 -0.00212 D38 -0.00301 -0.00000 0.00000 -0.00001 -0.00001 -0.00302 D39 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D40 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14087 D41 -0.00440 0.00000 -0.00000 0.00001 0.00001 -0.00439 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-6.918200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4945 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4225 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3333 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4693 -DE/DX = 0.0 ! ! R8 R(3,15) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4029 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R20 R(17,18) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.8594 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.025 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0495 -DE/DX = 0.0 ! ! A4 A(17,1,19) 110.4934 -DE/DX = 0.0 ! ! A5 A(17,1,20) 110.512 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7974 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9749 -DE/DX = 0.0 ! ! A8 A(1,2,16) 113.9388 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.0862 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.1102 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.4519 -DE/DX = 0.0 ! ! A12 A(4,3,15) 115.4367 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6866 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5774 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7359 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3539 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9703 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6757 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1013 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7612 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1375 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3382 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3929 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2687 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4605 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9113 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.6279 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.009 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9821 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0083 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.6813 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.4703 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -179.6448 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 122.3201 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) -57.795 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -121.4191 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) 58.4658 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -178.3416 -DE/DX = 0.0 ! ! D8 D(19,1,17,18) 60.6722 -DE/DX = 0.0 ! ! D9 D(20,1,17,18) -57.3119 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.961 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.4633 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) 0.1619 -DE/DX = 0.0 ! ! D13 D(16,2,3,15) -179.4139 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -175.2806 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 4.8349 -DE/DX = 0.0 ! ! D16 D(15,3,4,5) 4.3025 -DE/DX = 0.0 ! ! D17 D(15,3,4,9) -175.582 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.7396 -DE/DX = 0.0 ! ! D19 D(3,4,5,14) -0.1355 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) -0.3691 -DE/DX = 0.0 ! ! D21 D(9,4,5,14) 179.7558 -DE/DX = 0.0 ! ! D22 D(3,4,9,8) -179.7238 -DE/DX = 0.0 ! ! D23 D(3,4,9,10) 0.5722 -DE/DX = 0.0 ! ! D24 D(5,4,9,8) 0.3907 -DE/DX = 0.0 ! ! D25 D(5,4,9,10) -179.3134 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.1274 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) -179.9207 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) -179.9984 -DE/DX = 0.0 ! ! D29 D(14,5,6,13) -0.0465 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.1032 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) 179.9291 -DE/DX = 0.0 ! ! D32 D(13,6,7,8) -179.8485 -DE/DX = 0.0 ! ! D33 D(13,6,7,12) -0.0226 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -0.0808 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 179.7051 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) -179.9069 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) -0.121 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) -0.1725 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 179.5344 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) -179.959 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) -0.2521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013074 0.027640 -0.001751 2 6 0 0.039876 -0.008925 1.492022 3 6 0 1.145600 -0.001129 2.236992 4 6 0 1.226671 -0.036523 3.703609 5 6 0 2.484073 0.079648 4.310685 6 6 0 2.624350 0.058527 5.693536 7 6 0 1.505335 -0.082592 6.505574 8 6 0 0.246825 -0.204296 5.918971 9 6 0 0.109323 -0.183433 4.539136 10 1 0 -0.879022 -0.287526 4.108073 11 1 0 -0.631668 -0.319625 6.543338 12 1 0 1.609331 -0.100801 7.583839 13 1 0 3.609372 0.151706 6.135835 14 1 0 3.361946 0.190070 3.683584 15 1 0 2.097727 0.042263 1.718539 16 1 0 -0.944782 -0.041799 1.949912 17 8 0 1.332899 0.061366 -0.531364 18 1 0 1.278838 0.110656 -1.490574 19 1 0 -0.528384 -0.855705 -0.372545 20 1 0 -0.556447 0.910324 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494461 0.000000 3 C 2.509066 1.333292 0.000000 4 C 3.899568 2.510052 1.469283 0.000000 5 C 4.970478 3.731864 2.469461 1.401106 0.000000 6 C 6.265462 4.933232 3.760048 2.433588 1.390108 7 C 6.677146 5.223859 4.284489 2.816165 2.408690 8 C 5.929873 4.436088 3.795530 2.428183 2.769925 9 C 4.546809 3.052896 2.531199 1.402909 2.400175 10 H 4.217324 2.786703 2.771653 2.158827 3.389141 11 H 6.585930 5.105222 4.669554 3.405529 3.853829 12 H 7.752787 6.291411 5.367844 3.899582 3.392826 13 H 7.114683 5.859360 4.614597 3.410046 2.145381 14 H 4.982271 3.984808 2.653559 2.147357 1.084486 15 H 2.702848 2.070913 1.084998 2.169204 2.621046 16 H 2.175155 1.086413 2.110395 2.791181 4.164739 17 O 1.422520 2.402279 2.775389 4.237436 4.977046 18 H 1.955925 3.231904 3.731621 5.196530 5.925214 19 H 1.100438 2.125222 3.215930 4.512905 5.646453 20 H 1.100328 2.125453 3.211411 4.509961 5.609235 6 7 8 9 10 6 C 0.000000 7 C 1.389790 0.000000 8 C 2.402607 1.393829 0.000000 9 C 2.777867 2.413690 1.386827 0.000000 10 H 3.860967 3.387502 2.133967 1.083271 0.000000 11 H 3.386269 2.150440 1.083921 2.141131 2.448005 12 H 2.151486 1.083421 2.153814 3.395154 4.278752 13 H 1.083779 2.149087 3.388287 3.861620 4.944737 14 H 2.145054 3.388949 3.854407 3.383936 4.288834 15 H 4.009763 4.825165 4.596766 3.458389 3.831405 16 H 5.173345 5.172891 4.147260 2.799157 2.173100 17 O 6.357456 7.040523 6.546523 5.221785 5.151572 18 H 7.309211 8.001689 7.487697 6.149118 6.013298 19 H 6.897311 7.214031 6.372477 4.998323 4.530090 20 H 6.864156 7.207722 6.397464 5.033930 4.607437 11 12 13 14 15 11 H 0.000000 12 H 2.480444 0.000000 13 H 4.286564 2.482063 0.000000 14 H 4.938312 4.285819 2.465000 0.000000 15 H 5.555109 5.887337 4.670069 2.341260 0.000000 16 H 4.612460 6.186122 6.188676 4.648364 3.052451 17 O 7.352284 8.121529 7.045710 4.679678 2.376425 18 H 8.269154 9.082890 7.974659 5.578311 3.312652 19 H 6.937398 8.273074 7.777847 5.716686 3.474973 20 H 6.982156 8.266165 7.728292 5.654660 3.462873 16 17 18 19 20 16 H 0.000000 17 O 3.369748 0.000000 18 H 4.099350 0.961995 0.000000 19 H 2.495924 2.081013 2.334500 0.000000 20 H 2.500358 2.081158 2.314407 1.766784 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338640 -0.538795 0.039983 2 6 0 -1.857327 -0.736417 0.048357 3 6 0 -0.955216 0.243282 -0.015305 4 6 0 0.507372 0.103231 -0.011278 5 6 0 1.293931 1.262411 0.015615 6 6 0 2.682331 1.194333 0.026133 7 6 0 3.319806 -0.040489 0.007252 8 6 0 2.553420 -1.204281 -0.024409 9 6 0 1.168421 -1.133938 -0.035327 10 1 0 0.595986 -2.053038 -0.067739 11 1 0 3.040978 -2.172156 -0.044169 12 1 0 4.401621 -0.099031 0.014183 13 1 0 3.265575 2.107521 0.048315 14 1 0 0.803667 2.229639 0.030455 15 1 0 -1.325711 1.261587 -0.070162 16 1 0 -1.551771 -1.776871 0.114573 17 8 0 -3.664843 0.842459 -0.056414 18 1 0 -4.622052 0.935376 -0.032927 19 1 0 -3.770164 -1.096439 -0.804875 20 1 0 -3.763977 -0.972288 0.957530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363371 0.6059889 0.5320979 ********************************************************************** 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) (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) (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 -- -19.13371 -10.23027 -10.18304 -10.17408 -10.17365 Alpha occ. eigenvalues -- -10.17280 -10.17224 -10.17193 -10.17129 -10.16937 Alpha occ. eigenvalues -- -1.03481 -0.86236 -0.80159 -0.75183 -0.74797 Alpha occ. eigenvalues -- -0.68273 -0.61533 -0.60093 -0.55824 -0.53628 Alpha occ. eigenvalues -- -0.50476 -0.47145 -0.46354 -0.45516 -0.43832 Alpha occ. eigenvalues -- -0.42336 -0.42113 -0.37745 -0.37203 -0.35902 Alpha occ. eigenvalues -- -0.34442 -0.33996 -0.30520 -0.28880 -0.25691 Alpha occ. eigenvalues -- -0.22378 Alpha virt. eigenvalues -- -0.04020 -0.01287 -0.00696 0.00688 0.01488 Alpha virt. eigenvalues -- 0.02942 0.03349 0.03815 0.04780 0.05123 Alpha virt. eigenvalues -- 0.05322 0.06267 0.06508 0.07598 0.08869 Alpha virt. eigenvalues -- 0.09007 0.09540 0.10153 0.11874 0.12335 Alpha virt. eigenvalues -- 0.13073 0.14253 0.14393 0.14838 0.15346 Alpha virt. eigenvalues -- 0.15819 0.16150 0.16375 0.16601 0.16921 Alpha virt. eigenvalues -- 0.18076 0.19148 0.19302 0.19835 0.20072 Alpha virt. eigenvalues -- 0.20431 0.20807 0.20934 0.21763 0.21821 Alpha virt. eigenvalues -- 0.22815 0.23105 0.23544 0.24802 0.24949 Alpha virt. eigenvalues -- 0.25482 0.26071 0.26892 0.27540 0.28586 Alpha virt. eigenvalues -- 0.29235 0.30251 0.30924 0.31290 0.32532 Alpha virt. eigenvalues -- 0.33247 0.33952 0.35957 0.37516 0.39981 Alpha virt. eigenvalues -- 0.41879 0.44875 0.46391 0.46779 0.47671 Alpha virt. eigenvalues -- 0.49097 0.50440 0.50831 0.51916 0.52684 Alpha virt. eigenvalues -- 0.52984 0.53083 0.53893 0.54459 0.54547 Alpha virt. eigenvalues -- 0.55745 0.57134 0.57697 0.57938 0.59506 Alpha virt. eigenvalues -- 0.59640 0.61563 0.62146 0.62679 0.63392 Alpha virt. eigenvalues -- 0.64506 0.64891 0.65431 0.67057 0.67485 Alpha virt. eigenvalues -- 0.67955 0.69266 0.70431 0.70643 0.72505 Alpha virt. eigenvalues -- 0.74130 0.75189 0.75652 0.77262 0.78115 Alpha virt. eigenvalues -- 0.78385 0.80166 0.80366 0.81500 0.82689 Alpha virt. eigenvalues -- 0.83536 0.83818 0.83921 0.85241 0.86200 Alpha virt. eigenvalues -- 0.87312 0.87882 0.90616 0.95788 0.96943 Alpha virt. eigenvalues -- 0.97373 0.98575 1.01976 1.03767 1.04047 Alpha virt. eigenvalues -- 1.06863 1.09772 1.10230 1.11239 1.11948 Alpha virt. eigenvalues -- 1.14248 1.15296 1.18689 1.21518 1.22628 Alpha virt. eigenvalues -- 1.22995 1.23548 1.25328 1.26665 1.30109 Alpha virt. eigenvalues -- 1.32112 1.32617 1.32943 1.33969 1.34804 Alpha virt. eigenvalues -- 1.35259 1.36315 1.37690 1.38699 1.42011 Alpha virt. eigenvalues -- 1.47071 1.48352 1.49932 1.51332 1.53842 Alpha virt. eigenvalues -- 1.53926 1.56904 1.58150 1.59575 1.60796 Alpha virt. eigenvalues -- 1.61762 1.65469 1.67482 1.70706 1.71089 Alpha virt. eigenvalues -- 1.73146 1.77254 1.78255 1.78497 1.83161 Alpha virt. eigenvalues -- 1.89347 1.90219 1.90883 1.94077 2.00302 Alpha virt. eigenvalues -- 2.04081 2.06639 2.09760 2.11219 2.18401 Alpha virt. eigenvalues -- 2.19177 2.22246 2.24807 2.27235 2.27878 Alpha virt. eigenvalues -- 2.33740 2.34368 2.35273 2.38531 2.41664 Alpha virt. eigenvalues -- 2.54746 2.57251 2.59291 2.64135 2.64536 Alpha virt. eigenvalues -- 2.66788 2.67204 2.67338 2.69054 2.73735 Alpha virt. eigenvalues -- 2.75130 2.77093 2.77879 2.78794 2.80455 Alpha virt. eigenvalues -- 2.81731 2.84056 2.84536 2.84953 2.86018 Alpha virt. eigenvalues -- 2.91197 2.92489 2.98457 2.98811 3.00769 Alpha virt. eigenvalues -- 3.08062 3.09889 3.10149 3.11635 3.13651 Alpha virt. eigenvalues -- 3.13824 3.18771 3.20471 3.22136 3.23152 Alpha virt. eigenvalues -- 3.25430 3.29456 3.30428 3.30534 3.31734 Alpha virt. eigenvalues -- 3.33779 3.34658 3.35595 3.39222 3.39928 Alpha virt. eigenvalues -- 3.42508 3.44629 3.46010 3.47682 3.48773 Alpha virt. eigenvalues -- 3.52655 3.54603 3.55720 3.56475 3.57990 Alpha virt. eigenvalues -- 3.58370 3.60213 3.62436 3.63367 3.64234 Alpha virt. eigenvalues -- 3.66349 3.70175 3.71244 3.73917 3.74589 Alpha virt. eigenvalues -- 3.75808 3.76488 3.77668 3.79733 3.84184 Alpha virt. eigenvalues -- 3.85730 3.88078 3.89298 3.92770 3.93988 Alpha virt. eigenvalues -- 3.95351 3.97831 3.99251 4.07599 4.13603 Alpha virt. eigenvalues -- 4.16534 4.18259 4.26911 4.43151 4.54925 Alpha virt. eigenvalues -- 4.58354 4.66402 4.80130 4.82969 5.00640 Alpha virt. eigenvalues -- 5.11429 5.30516 5.45770 5.84029 6.86951 Alpha virt. eigenvalues -- 7.00394 7.01775 7.15526 7.32534 23.67422 Alpha virt. eigenvalues -- 23.84790 23.96122 24.01104 24.04007 24.08289 Alpha virt. eigenvalues -- 24.14408 24.15308 24.27998 49.94997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.185008 0.072400 -0.713705 0.181416 -0.016341 -0.030115 2 C 0.072400 7.215370 0.946263 -1.778119 -0.129629 -0.254132 3 C -0.713705 0.946263 11.404616 -5.956242 2.090226 -1.130971 4 C 0.181416 -1.778119 -5.956242 12.107415 -1.879793 1.270779 5 C -0.016341 -0.129629 2.090226 -1.879793 7.319340 -0.730403 6 C -0.030115 -0.254132 -1.130971 1.270779 -0.730403 6.158908 7 C 0.010500 0.002519 -0.124650 -0.235346 0.072928 0.386522 8 C -0.206067 -0.299823 0.444616 -0.145975 -0.508384 0.495090 9 C -0.041035 0.250898 -1.277110 1.435209 -0.572864 -0.233240 10 H 0.008039 0.012186 -0.040764 -0.031885 0.010596 -0.004387 11 H 0.000157 0.002563 -0.004106 0.033000 -0.005895 0.021157 12 H -0.000006 -0.000166 0.002852 -0.008235 0.035978 -0.079512 13 H 0.000088 0.000726 0.002005 0.020514 -0.039214 0.404233 14 H -0.000893 0.001474 -0.010598 -0.083844 0.456877 -0.060054 15 H -0.044954 0.009803 0.448715 -0.109386 -0.005436 0.005109 16 H -0.125315 0.443706 0.004340 -0.062447 -0.005714 0.002206 17 O -0.065522 -0.206352 0.238787 0.142074 0.002042 0.003941 18 H 0.117107 0.013954 -0.070266 -0.022742 0.002006 -0.000506 19 H 0.444380 -0.094253 0.004219 0.004366 -0.001318 0.000383 20 H 0.420652 -0.101244 0.033912 0.003000 0.001439 0.000602 7 8 9 10 11 12 1 C 0.010500 -0.206067 -0.041035 0.008039 0.000157 -0.000006 2 C 0.002519 -0.299823 0.250898 0.012186 0.002563 -0.000166 3 C -0.124650 0.444616 -1.277110 -0.040764 -0.004106 0.002852 4 C -0.235346 -0.145975 1.435209 -0.031885 0.033000 -0.008235 5 C 0.072928 -0.508384 -0.572864 0.010596 -0.005895 0.035978 6 C 0.386522 0.495090 -0.233240 -0.004387 0.021157 -0.079512 7 C 5.115965 0.229604 0.257795 0.021547 -0.072718 0.434638 8 C 0.229604 8.204140 -2.110998 -0.111518 0.389912 -0.075961 9 C 0.257795 -2.110998 8.251219 0.456112 -0.029646 0.026175 10 H 0.021547 -0.111518 0.456112 0.611764 -0.006975 -0.000446 11 H -0.072718 0.389912 -0.029646 -0.006975 0.597175 -0.005640 12 H 0.434638 -0.075961 0.026175 -0.000446 -0.005640 0.594510 13 H -0.066979 0.018070 -0.004552 0.000119 -0.000440 -0.005792 14 H 0.027461 -0.007288 0.004738 -0.000505 0.000106 -0.000419 15 H -0.000914 0.005931 0.002855 -0.000253 0.000025 -0.000003 16 H -0.002123 0.021311 0.014290 0.001650 0.000066 -0.000001 17 O -0.000268 0.002601 0.024485 -0.000030 0.000000 0.000000 18 H 0.000049 -0.000948 -0.007133 0.000003 0.000000 0.000000 19 H -0.000014 -0.000287 0.003845 0.000011 0.000000 -0.000000 20 H -0.000045 0.000744 0.002876 0.000048 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000088 -0.000893 -0.044954 -0.125315 -0.065522 0.117107 2 C 0.000726 0.001474 0.009803 0.443706 -0.206352 0.013954 3 C 0.002005 -0.010598 0.448715 0.004340 0.238787 -0.070266 4 C 0.020514 -0.083844 -0.109386 -0.062447 0.142074 -0.022742 5 C -0.039214 0.456877 -0.005436 -0.005714 0.002042 0.002006 6 C 0.404233 -0.060054 0.005109 0.002206 0.003941 -0.000506 7 C -0.066979 0.027461 -0.000914 -0.002123 -0.000268 0.000049 8 C 0.018070 -0.007288 0.005931 0.021311 0.002601 -0.000948 9 C -0.004552 0.004738 0.002855 0.014290 0.024485 -0.007133 10 H 0.000119 -0.000505 -0.000253 0.001650 -0.000030 0.000003 11 H -0.000440 0.000106 0.000025 0.000066 0.000000 0.000000 12 H -0.005792 -0.000419 -0.000003 -0.000001 0.000000 0.000000 13 H 0.595067 -0.006351 -0.000057 -0.000000 0.000001 -0.000000 14 H -0.006351 0.587328 0.007560 0.000107 -0.000179 0.000000 15 H -0.000057 0.007560 0.554448 0.008634 0.011545 -0.001655 16 H -0.000000 0.000107 0.008634 0.622034 0.007594 -0.000641 17 O 0.000001 -0.000179 0.011545 0.007594 8.150483 0.188447 18 H -0.000000 0.000000 -0.001655 -0.000641 0.188447 0.542048 19 H 0.000000 0.000000 -0.000183 -0.001249 -0.040023 -0.009018 20 H 0.000000 -0.000002 0.000139 -0.001226 -0.039481 -0.010556 19 20 1 C 0.444380 0.420652 2 C -0.094253 -0.101244 3 C 0.004219 0.033912 4 C 0.004366 0.003000 5 C -0.001318 0.001439 6 C 0.000383 0.000602 7 C -0.000014 -0.000045 8 C -0.000287 0.000744 9 C 0.003845 0.002876 10 H 0.000011 0.000048 11 H 0.000000 -0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000000 -0.000002 15 H -0.000183 0.000139 16 H -0.001249 -0.001226 17 O -0.040023 -0.039481 18 H -0.009018 -0.010556 19 H 0.637925 -0.065403 20 H -0.065403 0.639706 Mulliken charges: 1 1 C -0.195792 2 C -0.108143 3 C -0.292140 4 C 1.116241 5 C -0.096439 6 C -0.225610 7 C -0.056472 8 C -0.344769 9 C -0.453917 10 H 0.074691 11 H 0.081258 12 H 0.082026 13 H 0.082563 14 H 0.084483 15 H 0.108078 16 H 0.072775 17 O -0.420146 18 H 0.259851 19 H 0.116620 20 H 0.114840 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035668 2 C -0.035368 3 C -0.184062 4 C 1.116241 5 C -0.011956 6 C -0.143046 7 C 0.025554 8 C -0.263510 9 C -0.379226 17 O -0.160295 Electronic spatial extent (au): = 2037.5605 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5672 Y= -1.1211 Z= 0.1302 Tot= 1.9313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7481 YY= -55.5942 ZZ= -65.1730 XY= 2.9210 XZ= -0.4329 YZ= 0.0951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0904 YY= -0.7558 ZZ= -10.3346 XY= 2.9210 XZ= -0.4329 YZ= 0.0951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.5092 YYY= 1.9709 ZZZ= 0.0103 XYY= -0.7283 XXY= -1.3146 XXZ= 1.6256 XZZ= -12.7812 YZZ= 0.2371 YYZ= -0.0425 XYZ= 0.2815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1709.3131 YYYY= -384.0078 ZZZZ= -84.2739 XXXY= -41.3991 XXXZ= -2.6422 YYYX= -9.4012 YYYZ= 0.4409 ZZZX= -0.1460 ZZZY= -0.3595 XXYY= -419.2297 XXZZ= -418.4816 YYZZ= -89.9661 XXYZ= 1.5445 YYXZ= 0.3293 ZZXY= -0.7668 N-N= 4.654550109298D+02 E-N=-1.918426564079D+03 KE= 4.225146405051D+02 B after Tr= -0.013767 -0.036863 0.007337 Rot= 0.999996 0.002283 -0.000507 0.001359 Ang= 0.31 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49446117 B2=1.33329177 B3=1.46928273 B4=1.40110563 B5=1.39010797 B6=1.38978991 B7=1.39382949 B8=1.4029088 B9=1.08327122 B10=1.0839208 B11=1.08342073 B12=1.08377942 B13=1.08448563 B14=1.08499811 B15=1.08641345 B16=1.42252023 B17=0.96199521 B18=1.10043829 B19=1.10032815 A1=124.97488461 A2=127.11017824 A3=118.68659859 A4=121.35393503 A5=120.10129469 A6=119.33815893 A7=117.73587286 A8=119.98205975 A9=119.62786039 A10=120.39288602 A11=120.13747868 A12=119.67567316 A13=115.43670977 A14=113.93883126 A15=110.85939606 A16=108.68127456 A17=109.02495791 A18=109.04948734 D1=-179.96099842 D2=-175.28059242 D3=179.73961836 D4=0.12741254 D5=0.10318813 D6=-0.36909213 D7=-179.31335663 D8=-179.95898218 D9=179.92910525 D10=-179.8485382 D11=-179.99838572 D12=4.30248462 D13=179.88488534 D14=0.47030427 D15=-178.34158364 D16=122.32010476 D17=-121.4190638 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O1\ESSELMAN\22-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O cinnamyl alcohol C1 i somer 2\\0,1\C,0.0130743654,0.0276401617,-0.0017511884\C,0.0398757908, -0.0089254371,1.4920221655\C,1.1456001604,-0.0011294311,2.2369918203\C ,1.2266709691,-0.0365234575,3.7036091976\C,2.4840728848,0.079647851,4. 3106854906\C,2.6243502478,0.0585271519,5.6935362987\C,1.505334829,-0.0 825923035,6.5055743349\C,0.2468254001,-0.2042959104,5.9189714846\C,0.1 093230179,-0.1834328405,4.5391355582\H,-0.8790220366,-0.2875261062,4.1 080727105\H,-0.6316678499,-0.3196246014,6.5433377332\H,1.6093312568,-0 .1008010948,7.5838385225\H,3.6093719289,0.1517055783,6.1358347195\H,3. 3619455061,0.1900699723,3.6835844566\H,2.0977267291,0.0422630837,1.718 5393203\H,-0.9447819044,-0.0417988631,1.9499116009\O,1.3328986797,0.06 13658518,-0.5313643953\H,1.2788379429,0.110655896,-1.4905738204\H,-0.5 283836056,-0.8557053556,-0.3725454668\H,-0.5564466248,0.9103241918,-0. 3292214798\\Version=ES64L-G16RevC.01\State=1-A\HF=-424.3071405\RMSD=4. 716e-09\RMSF=9.094e-06\Dipole=-0.5313079,0.0228193,-0.5426902\Quadrupo le=0.2216926,-7.6037487,7.3820561,0.5946002,3.4202119,-0.5120577\PG=C0 1 [X(C9H10O1)]\\@ The archive entry for this job was punched. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 1 hours 21 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 11.3 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 19:58:32 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" ----------------------------------- C9H10O cinnamyl alcohol C1 isomer 2 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0130743654,0.0276401617,-0.0017511884 C,0,0.0398757908,-0.0089254371,1.4920221655 C,0,1.1456001604,-0.0011294311,2.2369918203 C,0,1.2266709691,-0.0365234575,3.7036091976 C,0,2.4840728848,0.079647851,4.3106854906 C,0,2.6243502478,0.0585271519,5.6935362987 C,0,1.505334829,-0.0825923035,6.5055743349 C,0,0.2468254001,-0.2042959104,5.9189714846 C,0,0.1093230179,-0.1834328405,4.5391355582 H,0,-0.8790220366,-0.2875261062,4.1080727105 H,0,-0.6316678499,-0.3196246014,6.5433377332 H,0,1.6093312568,-0.1008010948,7.5838385225 H,0,3.6093719289,0.1517055783,6.1358347195 H,0,3.3619455061,0.1900699723,3.6835844566 H,0,2.0977267291,0.0422630837,1.7185393203 H,0,-0.9447819044,-0.0417988631,1.9499116009 O,0,1.3328986797,0.0613658518,-0.5313643953 H,0,1.2788379429,0.110655896,-1.4905738204 H,0,-0.5283836056,-0.8557053556,-0.3725454668 H,0,-0.5564466248,0.9103241918,-0.3292214798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4945 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4225 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.1003 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0864 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4693 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4029 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3901 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3898 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3938 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3868 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(17,18) 0.962 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.8594 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.025 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.0495 calculate D2E/DX2 analytically ! ! A4 A(17,1,19) 110.4934 calculate D2E/DX2 analytically ! ! A5 A(17,1,20) 110.512 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.7974 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9749 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 113.9388 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 121.0862 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.1102 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 117.4519 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 115.4367 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6866 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.5774 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.7359 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3539 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 118.9703 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.6757 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1013 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7612 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1375 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3382 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.3929 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.2687 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4605 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9113 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.6279 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.009 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.9821 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.0083 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 108.6813 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 0.4703 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -179.6448 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 122.3201 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,16) -57.795 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -121.4191 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,16) 58.4658 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -178.3416 calculate D2E/DX2 analytically ! ! D8 D(19,1,17,18) 60.6722 calculate D2E/DX2 analytically ! ! D9 D(20,1,17,18) -57.3119 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.961 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 0.4633 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,4) 0.1619 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,15) -179.4139 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) -175.2806 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) 4.8349 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,5) 4.3025 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,9) -175.582 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 179.7396 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,14) -0.1355 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) -0.3691 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,14) 179.7558 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,8) -179.7238 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,10) 0.5722 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,8) 0.3907 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,10) -179.3134 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.1274 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) -179.9207 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,7) -179.9984 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,13) -0.0465 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 0.1032 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,12) 179.9291 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,8) -179.8485 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,12) -0.0226 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -0.0808 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,11) 179.7051 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,9) -179.9069 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,11) -0.121 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,4) -0.1725 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) 179.5344 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,4) -179.959 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,10) -0.2521 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 0.013074 0.027640 -0.001751 2 6 0 0.039876 -0.008925 1.492022 3 6 0 1.145600 -0.001129 2.236992 4 6 0 1.226671 -0.036523 3.703609 5 6 0 2.484073 0.079648 4.310685 6 6 0 2.624350 0.058527 5.693536 7 6 0 1.505335 -0.082592 6.505574 8 6 0 0.246825 -0.204296 5.918971 9 6 0 0.109323 -0.183433 4.539136 10 1 0 -0.879022 -0.287526 4.108073 11 1 0 -0.631668 -0.319625 6.543338 12 1 0 1.609331 -0.100801 7.583839 13 1 0 3.609372 0.151706 6.135835 14 1 0 3.361946 0.190070 3.683584 15 1 0 2.097727 0.042263 1.718539 16 1 0 -0.944782 -0.041799 1.949912 17 8 0 1.332899 0.061366 -0.531364 18 1 0 1.278838 0.110656 -1.490574 19 1 0 -0.528384 -0.855705 -0.372545 20 1 0 -0.556447 0.910324 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494461 0.000000 3 C 2.509066 1.333292 0.000000 4 C 3.899568 2.510052 1.469283 0.000000 5 C 4.970478 3.731864 2.469461 1.401106 0.000000 6 C 6.265462 4.933232 3.760048 2.433588 1.390108 7 C 6.677146 5.223859 4.284489 2.816165 2.408690 8 C 5.929873 4.436088 3.795530 2.428183 2.769925 9 C 4.546809 3.052896 2.531199 1.402909 2.400175 10 H 4.217324 2.786703 2.771653 2.158827 3.389141 11 H 6.585930 5.105222 4.669554 3.405529 3.853829 12 H 7.752787 6.291411 5.367844 3.899582 3.392826 13 H 7.114683 5.859360 4.614597 3.410046 2.145381 14 H 4.982271 3.984808 2.653559 2.147357 1.084486 15 H 2.702848 2.070913 1.084998 2.169204 2.621046 16 H 2.175155 1.086413 2.110395 2.791181 4.164739 17 O 1.422520 2.402279 2.775389 4.237436 4.977046 18 H 1.955925 3.231904 3.731621 5.196530 5.925214 19 H 1.100438 2.125222 3.215930 4.512905 5.646453 20 H 1.100328 2.125453 3.211411 4.509961 5.609235 6 7 8 9 10 6 C 0.000000 7 C 1.389790 0.000000 8 C 2.402607 1.393829 0.000000 9 C 2.777867 2.413690 1.386827 0.000000 10 H 3.860967 3.387502 2.133967 1.083271 0.000000 11 H 3.386269 2.150440 1.083921 2.141131 2.448005 12 H 2.151486 1.083421 2.153814 3.395154 4.278752 13 H 1.083779 2.149087 3.388287 3.861620 4.944737 14 H 2.145054 3.388949 3.854407 3.383936 4.288834 15 H 4.009763 4.825165 4.596766 3.458389 3.831405 16 H 5.173345 5.172891 4.147260 2.799157 2.173100 17 O 6.357456 7.040523 6.546523 5.221785 5.151572 18 H 7.309211 8.001689 7.487697 6.149118 6.013298 19 H 6.897311 7.214031 6.372477 4.998323 4.530090 20 H 6.864156 7.207722 6.397464 5.033930 4.607437 11 12 13 14 15 11 H 0.000000 12 H 2.480444 0.000000 13 H 4.286564 2.482063 0.000000 14 H 4.938312 4.285819 2.465000 0.000000 15 H 5.555109 5.887337 4.670069 2.341260 0.000000 16 H 4.612460 6.186122 6.188676 4.648364 3.052451 17 O 7.352284 8.121529 7.045710 4.679678 2.376425 18 H 8.269154 9.082890 7.974659 5.578311 3.312652 19 H 6.937398 8.273074 7.777847 5.716686 3.474973 20 H 6.982156 8.266165 7.728292 5.654660 3.462873 16 17 18 19 20 16 H 0.000000 17 O 3.369748 0.000000 18 H 4.099350 0.961995 0.000000 19 H 2.495924 2.081013 2.334500 0.000000 20 H 2.500358 2.081158 2.314407 1.766784 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338640 -0.538795 0.039983 2 6 0 -1.857327 -0.736417 0.048357 3 6 0 -0.955216 0.243282 -0.015305 4 6 0 0.507372 0.103231 -0.011278 5 6 0 1.293931 1.262411 0.015615 6 6 0 2.682331 1.194333 0.026133 7 6 0 3.319806 -0.040489 0.007252 8 6 0 2.553420 -1.204281 -0.024409 9 6 0 1.168421 -1.133938 -0.035327 10 1 0 0.595986 -2.053038 -0.067739 11 1 0 3.040978 -2.172156 -0.044169 12 1 0 4.401621 -0.099031 0.014183 13 1 0 3.265575 2.107521 0.048315 14 1 0 0.803667 2.229639 0.030455 15 1 0 -1.325711 1.261587 -0.070162 16 1 0 -1.551771 -1.776871 0.114573 17 8 0 -3.664843 0.842459 -0.056414 18 1 0 -4.622052 0.935376 -0.032927 19 1 0 -3.770164 -1.096439 -0.804875 20 1 0 -3.763977 -0.972288 0.957530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363371 0.6059889 0.5320979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.4550109298 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 1.17D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262204/Gau-135647.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.307140452 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 330 NOA= 36 NOB= 36 NVA= 294 NVB= 294 **** Warning!!: The largest alpha MO coefficient is 0.18895589D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1513059361. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.68D-14 1.59D-09 XBig12= 2.25D+02 1.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.68D-14 1.59D-09 XBig12= 4.34D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 1.68D-14 1.59D-09 XBig12= 4.89D-01 8.91D-02. 60 vectors produced by pass 3 Test12= 1.68D-14 1.59D-09 XBig12= 1.79D-03 4.35D-03. 60 vectors produced by pass 4 Test12= 1.68D-14 1.59D-09 XBig12= 4.40D-06 2.16D-04. 56 vectors produced by pass 5 Test12= 1.68D-14 1.59D-09 XBig12= 5.56D-09 6.56D-06. 16 vectors produced by pass 6 Test12= 1.68D-14 1.59D-09 XBig12= 6.68D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.68D-14 1.59D-09 XBig12= 8.97D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 375 with 63 vectors. Isotropic polarizability for W= 0.000000 118.24 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) (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) (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 -- -19.13371 -10.23027 -10.18304 -10.17408 -10.17365 Alpha occ. eigenvalues -- -10.17280 -10.17224 -10.17193 -10.17129 -10.16937 Alpha occ. eigenvalues -- -1.03481 -0.86236 -0.80159 -0.75183 -0.74797 Alpha occ. eigenvalues -- -0.68273 -0.61533 -0.60093 -0.55824 -0.53628 Alpha occ. eigenvalues -- -0.50476 -0.47145 -0.46354 -0.45516 -0.43832 Alpha occ. eigenvalues -- -0.42336 -0.42113 -0.37745 -0.37203 -0.35902 Alpha occ. eigenvalues -- -0.34442 -0.33996 -0.30520 -0.28880 -0.25691 Alpha occ. eigenvalues -- -0.22378 Alpha virt. eigenvalues -- -0.04020 -0.01287 -0.00696 0.00688 0.01488 Alpha virt. eigenvalues -- 0.02942 0.03349 0.03815 0.04780 0.05123 Alpha virt. eigenvalues -- 0.05322 0.06267 0.06508 0.07598 0.08869 Alpha virt. eigenvalues -- 0.09007 0.09540 0.10153 0.11874 0.12335 Alpha virt. eigenvalues -- 0.13073 0.14253 0.14393 0.14838 0.15346 Alpha virt. eigenvalues -- 0.15819 0.16150 0.16375 0.16601 0.16921 Alpha virt. eigenvalues -- 0.18076 0.19148 0.19302 0.19835 0.20072 Alpha virt. eigenvalues -- 0.20431 0.20807 0.20934 0.21763 0.21821 Alpha virt. eigenvalues -- 0.22815 0.23105 0.23544 0.24802 0.24949 Alpha virt. eigenvalues -- 0.25482 0.26071 0.26892 0.27540 0.28586 Alpha virt. eigenvalues -- 0.29235 0.30251 0.30924 0.31290 0.32532 Alpha virt. eigenvalues -- 0.33247 0.33952 0.35957 0.37516 0.39981 Alpha virt. eigenvalues -- 0.41879 0.44875 0.46391 0.46779 0.47671 Alpha virt. eigenvalues -- 0.49097 0.50440 0.50831 0.51916 0.52684 Alpha virt. eigenvalues -- 0.52984 0.53083 0.53893 0.54459 0.54547 Alpha virt. eigenvalues -- 0.55745 0.57134 0.57697 0.57938 0.59506 Alpha virt. eigenvalues -- 0.59640 0.61563 0.62146 0.62679 0.63392 Alpha virt. eigenvalues -- 0.64506 0.64891 0.65431 0.67057 0.67485 Alpha virt. eigenvalues -- 0.67955 0.69266 0.70431 0.70643 0.72505 Alpha virt. eigenvalues -- 0.74130 0.75189 0.75652 0.77262 0.78115 Alpha virt. eigenvalues -- 0.78385 0.80166 0.80366 0.81500 0.82689 Alpha virt. eigenvalues -- 0.83536 0.83818 0.83921 0.85241 0.86200 Alpha virt. eigenvalues -- 0.87312 0.87882 0.90616 0.95788 0.96943 Alpha virt. eigenvalues -- 0.97373 0.98575 1.01976 1.03767 1.04047 Alpha virt. eigenvalues -- 1.06863 1.09772 1.10230 1.11239 1.11948 Alpha virt. eigenvalues -- 1.14248 1.15296 1.18689 1.21518 1.22628 Alpha virt. eigenvalues -- 1.22995 1.23548 1.25328 1.26665 1.30109 Alpha virt. eigenvalues -- 1.32112 1.32617 1.32943 1.33969 1.34804 Alpha virt. eigenvalues -- 1.35259 1.36315 1.37690 1.38699 1.42011 Alpha virt. eigenvalues -- 1.47071 1.48352 1.49932 1.51332 1.53842 Alpha virt. eigenvalues -- 1.53926 1.56904 1.58150 1.59575 1.60796 Alpha virt. eigenvalues -- 1.61762 1.65469 1.67482 1.70706 1.71089 Alpha virt. eigenvalues -- 1.73146 1.77254 1.78255 1.78497 1.83161 Alpha virt. eigenvalues -- 1.89347 1.90219 1.90883 1.94077 2.00302 Alpha virt. eigenvalues -- 2.04081 2.06639 2.09760 2.11219 2.18401 Alpha virt. eigenvalues -- 2.19177 2.22246 2.24807 2.27235 2.27878 Alpha virt. eigenvalues -- 2.33740 2.34368 2.35273 2.38531 2.41664 Alpha virt. eigenvalues -- 2.54746 2.57251 2.59291 2.64135 2.64536 Alpha virt. eigenvalues -- 2.66788 2.67204 2.67338 2.69054 2.73735 Alpha virt. eigenvalues -- 2.75130 2.77093 2.77879 2.78794 2.80455 Alpha virt. eigenvalues -- 2.81731 2.84056 2.84536 2.84953 2.86018 Alpha virt. eigenvalues -- 2.91197 2.92489 2.98457 2.98811 3.00769 Alpha virt. eigenvalues -- 3.08062 3.09889 3.10149 3.11635 3.13651 Alpha virt. eigenvalues -- 3.13824 3.18771 3.20471 3.22136 3.23152 Alpha virt. eigenvalues -- 3.25430 3.29456 3.30428 3.30534 3.31734 Alpha virt. eigenvalues -- 3.33779 3.34658 3.35595 3.39222 3.39928 Alpha virt. eigenvalues -- 3.42508 3.44629 3.46010 3.47682 3.48773 Alpha virt. eigenvalues -- 3.52655 3.54603 3.55720 3.56475 3.57990 Alpha virt. eigenvalues -- 3.58370 3.60213 3.62436 3.63367 3.64234 Alpha virt. eigenvalues -- 3.66349 3.70175 3.71244 3.73917 3.74589 Alpha virt. eigenvalues -- 3.75808 3.76488 3.77668 3.79733 3.84184 Alpha virt. eigenvalues -- 3.85730 3.88078 3.89298 3.92770 3.93988 Alpha virt. eigenvalues -- 3.95351 3.97831 3.99251 4.07599 4.13603 Alpha virt. eigenvalues -- 4.16534 4.18259 4.26911 4.43150 4.54925 Alpha virt. eigenvalues -- 4.58354 4.66402 4.80130 4.82969 5.00640 Alpha virt. eigenvalues -- 5.11429 5.30516 5.45770 5.84029 6.86951 Alpha virt. eigenvalues -- 7.00394 7.01775 7.15526 7.32534 23.67422 Alpha virt. eigenvalues -- 23.84790 23.96122 24.01104 24.04007 24.08289 Alpha virt. eigenvalues -- 24.14408 24.15308 24.27998 49.94997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.185008 0.072400 -0.713705 0.181416 -0.016341 -0.030115 2 C 0.072400 7.215371 0.946263 -1.778119 -0.129629 -0.254132 3 C -0.713705 0.946263 11.404615 -5.956241 2.090226 -1.130971 4 C 0.181416 -1.778119 -5.956241 12.107414 -1.879793 1.270779 5 C -0.016341 -0.129629 2.090226 -1.879793 7.319340 -0.730403 6 C -0.030115 -0.254132 -1.130971 1.270779 -0.730403 6.158908 7 C 0.010500 0.002519 -0.124650 -0.235346 0.072928 0.386522 8 C -0.206067 -0.299824 0.444616 -0.145975 -0.508385 0.495091 9 C -0.041035 0.250898 -1.277110 1.435209 -0.572864 -0.233240 10 H 0.008039 0.012186 -0.040764 -0.031885 0.010596 -0.004387 11 H 0.000157 0.002563 -0.004106 0.033000 -0.005895 0.021157 12 H -0.000006 -0.000166 0.002852 -0.008235 0.035978 -0.079512 13 H 0.000088 0.000726 0.002005 0.020514 -0.039214 0.404233 14 H -0.000893 0.001474 -0.010598 -0.083844 0.456877 -0.060054 15 H -0.044954 0.009803 0.448715 -0.109387 -0.005436 0.005109 16 H -0.125315 0.443706 0.004340 -0.062447 -0.005714 0.002206 17 O -0.065522 -0.206352 0.238787 0.142074 0.002042 0.003941 18 H 0.117107 0.013954 -0.070266 -0.022742 0.002006 -0.000506 19 H 0.444380 -0.094253 0.004219 0.004366 -0.001318 0.000383 20 H 0.420652 -0.101244 0.033912 0.003000 0.001439 0.000602 7 8 9 10 11 12 1 C 0.010500 -0.206067 -0.041035 0.008039 0.000157 -0.000006 2 C 0.002519 -0.299824 0.250898 0.012186 0.002563 -0.000166 3 C -0.124650 0.444616 -1.277110 -0.040764 -0.004106 0.002852 4 C -0.235346 -0.145975 1.435209 -0.031885 0.033000 -0.008235 5 C 0.072928 -0.508385 -0.572864 0.010596 -0.005895 0.035978 6 C 0.386522 0.495091 -0.233240 -0.004387 0.021157 -0.079512 7 C 5.115965 0.229604 0.257795 0.021547 -0.072718 0.434638 8 C 0.229604 8.204141 -2.110999 -0.111518 0.389912 -0.075961 9 C 0.257795 -2.110999 8.251220 0.456112 -0.029646 0.026175 10 H 0.021547 -0.111518 0.456112 0.611764 -0.006975 -0.000446 11 H -0.072718 0.389912 -0.029646 -0.006975 0.597175 -0.005640 12 H 0.434638 -0.075961 0.026175 -0.000446 -0.005640 0.594510 13 H -0.066979 0.018070 -0.004552 0.000119 -0.000440 -0.005792 14 H 0.027461 -0.007288 0.004738 -0.000505 0.000106 -0.000419 15 H -0.000914 0.005931 0.002855 -0.000253 0.000025 -0.000003 16 H -0.002123 0.021311 0.014290 0.001650 0.000066 -0.000001 17 O -0.000268 0.002601 0.024485 -0.000030 0.000000 0.000000 18 H 0.000049 -0.000948 -0.007133 0.000003 0.000000 0.000000 19 H -0.000014 -0.000287 0.003845 0.000011 0.000000 -0.000000 20 H -0.000045 0.000744 0.002876 0.000048 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000088 -0.000893 -0.044954 -0.125315 -0.065522 0.117107 2 C 0.000726 0.001474 0.009803 0.443706 -0.206352 0.013954 3 C 0.002005 -0.010598 0.448715 0.004340 0.238787 -0.070266 4 C 0.020514 -0.083844 -0.109387 -0.062447 0.142074 -0.022742 5 C -0.039214 0.456877 -0.005436 -0.005714 0.002042 0.002006 6 C 0.404233 -0.060054 0.005109 0.002206 0.003941 -0.000506 7 C -0.066979 0.027461 -0.000914 -0.002123 -0.000268 0.000049 8 C 0.018070 -0.007288 0.005931 0.021311 0.002601 -0.000948 9 C -0.004552 0.004738 0.002855 0.014290 0.024485 -0.007133 10 H 0.000119 -0.000505 -0.000253 0.001650 -0.000030 0.000003 11 H -0.000440 0.000106 0.000025 0.000066 0.000000 0.000000 12 H -0.005792 -0.000419 -0.000003 -0.000001 0.000000 0.000000 13 H 0.595067 -0.006351 -0.000057 -0.000000 0.000001 -0.000000 14 H -0.006351 0.587328 0.007560 0.000107 -0.000179 0.000000 15 H -0.000057 0.007560 0.554448 0.008634 0.011545 -0.001655 16 H -0.000000 0.000107 0.008634 0.622034 0.007594 -0.000641 17 O 0.000001 -0.000179 0.011545 0.007594 8.150483 0.188447 18 H -0.000000 0.000000 -0.001655 -0.000641 0.188447 0.542048 19 H 0.000000 0.000000 -0.000183 -0.001249 -0.040023 -0.009018 20 H 0.000000 -0.000002 0.000139 -0.001226 -0.039481 -0.010556 19 20 1 C 0.444380 0.420652 2 C -0.094253 -0.101244 3 C 0.004219 0.033912 4 C 0.004366 0.003000 5 C -0.001318 0.001439 6 C 0.000383 0.000602 7 C -0.000014 -0.000045 8 C -0.000287 0.000744 9 C 0.003845 0.002876 10 H 0.000011 0.000048 11 H 0.000000 -0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000000 -0.000002 15 H -0.000183 0.000139 16 H -0.001249 -0.001226 17 O -0.040023 -0.039481 18 H -0.009018 -0.010556 19 H 0.637925 -0.065403 20 H -0.065403 0.639706 Mulliken charges: 1 1 C -0.195792 2 C -0.108144 3 C -0.292140 4 C 1.116242 5 C -0.096439 6 C -0.225610 7 C -0.056472 8 C -0.344769 9 C -0.453917 10 H 0.074691 11 H 0.081258 12 H 0.082026 13 H 0.082563 14 H 0.084483 15 H 0.108078 16 H 0.072775 17 O -0.420146 18 H 0.259851 19 H 0.116620 20 H 0.114840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035668 2 C -0.035368 3 C -0.184062 4 C 1.116242 5 C -0.011956 6 C -0.143046 7 C 0.025554 8 C -0.263510 9 C -0.379226 17 O -0.160295 APT charges: 1 1 C 0.488519 2 C -0.020292 3 C 0.000486 4 C 0.105951 5 C -0.085761 6 C 0.003967 7 C -0.081183 8 C -0.018122 9 C -0.083908 10 H 0.033999 11 H 0.023988 12 H 0.030483 13 H 0.025269 14 H 0.034581 15 H 0.049056 16 H 0.020843 17 O -0.613489 18 H 0.259955 19 H -0.087503 20 H -0.086838 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.314178 2 C 0.000552 3 C 0.049542 4 C 0.105951 5 C -0.051180 6 C 0.029236 7 C -0.050700 8 C 0.005865 9 C -0.049909 17 O -0.353535 Electronic spatial extent (au): = 2037.5605 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5671 Y= -1.1211 Z= 0.1302 Tot= 1.9313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7481 YY= -55.5942 ZZ= -65.1730 XY= 2.9210 XZ= -0.4329 YZ= 0.0951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0903 YY= -0.7558 ZZ= -10.3346 XY= 2.9210 XZ= -0.4329 YZ= 0.0951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.5092 YYY= 1.9709 ZZZ= 0.0103 XYY= -0.7283 XXY= -1.3146 XXZ= 1.6256 XZZ= -12.7812 YZZ= 0.2371 YYZ= -0.0425 XYZ= 0.2815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1709.3131 YYYY= -384.0078 ZZZZ= -84.2739 XXXY= -41.3991 XXXZ= -2.6421 YYYX= -9.4012 YYYZ= 0.4409 ZZZX= -0.1460 ZZZY= -0.3595 XXYY= -419.2297 XXZZ= -418.4816 YYZZ= -89.9661 XXYZ= 1.5445 YYXZ= 0.3293 ZZXY= -0.7668 N-N= 4.654550109298D+02 E-N=-1.918426563432D+03 KE= 4.225146403055D+02 Exact polarizability: 174.297 9.970 112.697 -0.485 0.084 67.724 Approx polarizability: 245.405 21.323 191.132 -0.905 0.068 104.799 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8800 -2.3738 -0.0004 0.0005 0.0007 2.9792 Low frequencies --- 21.8059 80.2999 120.3633 Diagonal vibrational polarizability: 4.9667821 9.2731691 390.6554340 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 -- 21.6926 80.2996 120.3632 Red. masses -- 3.1080 4.6099 3.2773 Frc consts -- 0.0009 0.0175 0.0280 IR Inten -- 3.1383 4.8541 15.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.17 -0.01 0.00 -0.07 -0.04 0.09 0.05 2 6 -0.01 -0.02 -0.20 -0.01 -0.01 0.02 -0.06 -0.12 -0.04 3 6 0.00 -0.01 0.05 -0.00 0.00 0.29 -0.01 -0.16 -0.01 4 6 -0.00 -0.01 0.04 -0.00 -0.00 0.22 -0.02 -0.12 -0.03 5 6 -0.00 -0.00 -0.08 0.00 -0.00 0.14 -0.11 -0.06 -0.02 6 6 -0.00 0.01 -0.12 0.00 0.00 -0.09 -0.11 0.06 0.02 7 6 0.00 0.01 -0.03 0.00 0.01 -0.23 -0.01 0.11 0.03 8 6 0.01 0.00 0.11 0.00 0.00 -0.10 0.08 0.05 0.01 9 6 0.01 -0.01 0.15 -0.00 -0.00 0.13 0.07 -0.07 -0.02 10 1 0.01 -0.01 0.29 -0.00 -0.00 0.22 0.14 -0.12 -0.02 11 1 0.01 0.00 0.20 -0.00 0.00 -0.19 0.17 0.09 0.02 12 1 0.00 0.01 -0.05 0.00 0.01 -0.43 -0.01 0.19 0.06 13 1 -0.01 0.01 -0.22 0.00 0.00 -0.17 -0.18 0.11 0.03 14 1 -0.01 -0.00 -0.15 0.00 -0.00 0.23 -0.19 -0.10 -0.02 15 1 0.00 0.01 0.27 0.00 0.01 0.48 -0.00 -0.15 0.06 16 1 -0.02 -0.04 -0.46 -0.02 -0.03 -0.21 -0.15 -0.15 -0.12 17 8 0.01 0.02 0.21 0.01 -0.00 -0.25 0.17 0.14 -0.04 18 1 0.00 0.02 0.15 0.03 0.05 0.22 0.21 0.33 0.48 19 1 0.01 0.24 -0.34 0.04 -0.08 -0.03 -0.20 0.09 0.13 20 1 -0.03 -0.26 -0.30 -0.07 0.11 -0.05 -0.03 0.24 0.13 4 5 6 A A A Frequencies -- 125.1478 227.3097 230.7736 Red. masses -- 1.4060 3.5518 1.6845 Frc consts -- 0.0130 0.1081 0.0529 IR Inten -- 88.7119 5.7435 16.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.06 0.11 -0.08 -0.09 -0.04 0.02 -0.11 2 6 0.02 0.02 -0.10 0.08 -0.07 0.11 -0.03 0.03 0.13 3 6 0.00 0.04 -0.00 -0.03 0.03 -0.01 0.01 -0.01 -0.06 4 6 0.01 0.03 -0.04 -0.06 0.10 0.00 0.02 -0.04 0.01 5 6 0.03 0.01 -0.03 -0.03 0.07 -0.01 0.01 -0.03 0.01 6 6 0.03 -0.01 0.01 -0.04 -0.01 -0.01 0.01 0.00 -0.00 7 6 0.00 -0.03 0.05 -0.10 -0.05 0.01 0.04 0.02 -0.02 8 6 -0.02 -0.01 0.03 -0.15 -0.01 0.00 0.05 0.00 -0.01 9 6 -0.02 0.02 -0.02 -0.13 0.06 -0.01 0.05 -0.02 0.01 10 1 -0.03 0.03 -0.01 -0.19 0.10 -0.04 0.07 -0.04 -0.01 11 1 -0.04 -0.02 0.06 -0.20 -0.04 -0.00 0.07 0.01 -0.02 12 1 0.00 -0.05 0.09 -0.11 -0.10 0.01 0.04 0.04 -0.05 13 1 0.05 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.02 -0.01 14 1 0.05 0.03 -0.05 0.01 0.09 -0.02 -0.00 -0.03 0.01 15 1 0.00 0.05 0.15 -0.13 -0.02 -0.15 0.05 -0.01 -0.29 16 1 0.04 0.02 -0.27 0.16 -0.03 0.26 -0.05 0.04 0.38 17 8 -0.05 -0.04 -0.05 0.27 -0.03 0.00 -0.10 0.01 0.01 18 1 -0.03 -0.01 0.85 0.30 0.13 0.51 -0.08 0.02 0.67 19 1 -0.09 -0.12 0.18 0.21 0.06 -0.23 0.14 0.12 -0.27 20 1 0.15 0.07 0.17 -0.08 -0.15 -0.21 -0.20 -0.13 -0.26 7 8 9 A A A Frequencies -- 275.7133 406.6387 411.9476 Red. masses -- 3.3351 4.2840 2.8484 Frc consts -- 0.1494 0.4174 0.2848 IR Inten -- 0.6323 0.8996 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.20 0.04 -0.00 0.01 0.00 0.00 2 6 -0.01 0.00 0.13 0.15 0.20 -0.00 0.00 0.00 -0.01 3 6 0.00 -0.00 0.28 0.12 0.17 0.01 0.00 0.00 -0.01 4 6 0.01 -0.01 -0.05 0.01 -0.15 -0.01 0.00 -0.01 0.00 5 6 0.01 -0.01 -0.18 -0.14 -0.10 -0.01 -0.01 -0.01 0.21 6 6 0.01 0.00 -0.05 -0.18 0.03 0.01 -0.00 0.01 -0.20 7 6 0.01 0.00 0.18 -0.14 0.06 -0.00 -0.00 0.00 -0.01 8 6 0.02 0.00 -0.02 -0.02 -0.04 -0.01 -0.00 -0.01 0.21 9 6 0.02 -0.00 -0.19 -0.02 -0.18 0.01 0.00 -0.00 -0.20 10 1 0.02 -0.01 -0.27 0.02 -0.21 0.02 0.00 0.01 -0.47 11 1 0.02 0.01 0.01 0.12 0.03 -0.01 0.00 -0.01 0.43 12 1 0.01 0.00 0.43 -0.14 0.14 -0.01 -0.00 0.01 -0.04 13 1 -0.00 0.01 -0.06 -0.23 0.06 0.02 -0.00 0.01 -0.46 14 1 0.00 -0.01 -0.25 -0.29 -0.18 -0.02 -0.01 -0.01 0.45 15 1 0.01 0.02 0.53 0.28 0.22 0.05 0.01 0.00 -0.01 16 1 -0.03 -0.02 -0.13 0.25 0.23 -0.04 0.01 0.01 0.02 17 8 -0.02 0.01 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 0.00 18 1 -0.03 -0.00 -0.08 -0.03 -0.19 0.01 -0.00 -0.01 -0.00 19 1 0.17 0.07 -0.19 0.29 -0.03 -0.01 -0.01 -0.00 0.01 20 1 -0.21 -0.08 -0.18 0.25 -0.04 -0.01 0.02 0.01 0.01 10 11 12 A A A Frequencies -- 503.1218 527.9034 636.5845 Red. masses -- 2.6939 5.5522 6.4006 Frc consts -- 0.4018 0.9116 1.5282 IR Inten -- 5.5312 15.4907 0.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.16 -0.14 0.01 -0.03 -0.01 0.00 2 6 0.01 -0.01 -0.08 -0.15 0.21 -0.02 -0.02 -0.02 -0.00 3 6 0.02 -0.02 -0.05 -0.20 0.27 -0.02 0.04 -0.04 -0.00 4 6 0.01 -0.00 0.28 -0.14 -0.06 0.04 0.03 -0.14 -0.00 5 6 -0.00 0.01 -0.00 0.01 -0.17 0.00 0.23 -0.18 -0.00 6 6 -0.00 0.01 -0.12 0.03 -0.07 -0.02 0.27 0.25 0.01 7 6 -0.02 -0.00 0.18 0.18 0.03 0.03 -0.03 0.14 0.00 8 6 -0.01 -0.00 -0.12 0.10 0.08 -0.02 -0.25 0.23 0.00 9 6 -0.00 -0.00 0.01 0.04 -0.01 0.00 -0.25 -0.20 -0.01 10 1 -0.02 0.02 -0.32 0.21 -0.12 -0.05 -0.13 -0.27 -0.01 11 1 -0.00 0.01 -0.45 0.07 0.06 -0.07 -0.08 0.32 0.01 12 1 -0.02 -0.01 0.26 0.18 0.05 0.04 -0.05 -0.30 -0.01 13 1 0.01 0.01 -0.42 -0.13 0.03 -0.07 0.17 0.32 0.01 14 1 -0.01 0.01 -0.29 0.07 -0.14 -0.04 0.07 -0.26 -0.01 15 1 0.02 -0.03 -0.30 -0.03 0.33 -0.04 0.07 -0.03 -0.01 16 1 -0.00 0.00 0.21 0.16 0.30 -0.01 -0.06 -0.03 0.01 17 8 -0.01 0.01 0.01 0.20 -0.12 0.01 0.00 -0.01 0.00 18 1 -0.02 -0.02 0.03 0.24 0.28 -0.01 0.01 0.03 -0.00 19 1 -0.13 -0.03 0.09 -0.17 -0.13 0.00 -0.04 -0.01 0.00 20 1 0.16 0.05 0.08 -0.15 -0.13 0.03 -0.03 -0.00 0.00 13 14 15 A A A Frequencies -- 670.4623 700.7309 745.4483 Red. masses -- 5.0953 1.8954 1.4886 Frc consts -- 1.3495 0.5484 0.4874 IR Inten -- 7.5075 28.1899 48.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.10 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 2 6 0.13 -0.15 0.01 0.00 0.00 0.03 -0.00 -0.00 -0.07 3 6 -0.13 0.01 0.00 0.00 -0.00 -0.03 0.00 0.00 0.07 4 6 -0.22 -0.01 -0.00 0.00 0.00 -0.10 -0.00 -0.00 0.11 5 6 -0.04 -0.21 -0.00 -0.00 0.00 0.09 -0.00 -0.00 -0.08 6 6 -0.01 -0.15 -0.01 0.00 0.00 -0.15 -0.00 -0.00 -0.00 7 6 0.23 0.01 0.01 -0.00 -0.00 0.09 0.00 0.00 -0.10 8 6 -0.03 0.19 -0.00 0.00 0.00 -0.15 0.00 0.00 0.00 9 6 -0.06 0.12 0.01 -0.00 -0.00 0.07 -0.00 0.00 -0.08 10 1 0.15 -0.01 -0.00 -0.00 -0.02 0.52 -0.00 -0.00 0.13 11 1 -0.21 0.09 -0.02 -0.00 -0.00 0.12 -0.01 -0.01 0.46 12 1 0.22 -0.02 0.00 -0.01 -0.01 0.60 -0.00 -0.01 0.43 13 1 -0.25 0.00 -0.02 0.00 -0.00 0.10 -0.01 -0.01 0.49 14 1 0.11 -0.14 0.00 -0.00 -0.01 0.50 -0.00 -0.01 0.17 15 1 -0.32 -0.06 0.01 -0.00 -0.00 0.02 0.01 -0.01 -0.26 16 1 0.13 -0.14 0.01 -0.01 -0.01 -0.11 0.00 0.03 0.36 17 8 -0.09 0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 18 1 -0.14 -0.35 0.03 0.00 0.00 -0.00 0.00 -0.00 0.02 19 1 0.23 0.10 0.00 0.05 0.01 -0.03 -0.16 -0.04 0.08 20 1 0.23 0.10 -0.02 -0.05 -0.02 -0.02 0.17 0.05 0.07 16 17 18 A A A Frequencies -- 826.4267 847.6233 860.3839 Red. masses -- 1.7742 1.2681 4.1291 Frc consts -- 0.7139 0.5368 1.8009 IR Inten -- 1.4943 0.1419 4.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.06 0.00 -0.00 -0.02 -0.07 0.03 -0.01 2 6 0.00 -0.01 -0.09 -0.00 -0.00 -0.02 -0.06 0.14 -0.01 3 6 -0.01 0.02 0.16 -0.00 0.00 0.03 0.28 -0.16 0.02 4 6 -0.00 0.00 -0.15 0.00 0.00 -0.02 0.06 -0.02 -0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.05 -0.08 -0.01 6 6 0.00 0.00 -0.02 -0.00 -0.00 0.07 -0.11 -0.15 -0.00 7 6 -0.00 0.00 0.08 -0.00 -0.00 0.02 0.09 -0.02 0.01 8 6 0.01 -0.01 0.01 0.00 0.00 -0.07 -0.12 0.18 0.01 9 6 0.00 -0.01 0.05 0.00 0.00 -0.08 -0.04 0.18 0.00 10 1 0.00 -0.01 -0.02 -0.00 -0.02 0.55 -0.08 0.22 0.03 11 1 0.02 0.01 -0.34 -0.00 -0.01 0.41 -0.36 0.07 -0.04 12 1 -0.00 0.01 -0.33 0.00 0.00 -0.10 0.08 -0.05 -0.06 13 1 0.01 0.00 -0.09 0.00 0.01 -0.50 -0.25 -0.06 -0.02 14 1 -0.00 -0.01 0.31 0.00 0.01 -0.45 -0.02 -0.07 0.06 15 1 -0.02 -0.01 -0.29 -0.00 -0.00 -0.07 0.55 -0.06 -0.02 16 1 0.02 0.04 0.60 -0.00 0.01 0.15 -0.30 0.07 0.04 17 8 -0.00 0.01 0.02 0.00 -0.00 0.00 0.04 -0.10 0.01 18 1 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.07 0.15 -0.01 19 1 -0.25 -0.06 0.11 -0.06 -0.02 0.03 -0.01 -0.06 0.01 20 1 0.25 0.08 0.10 0.06 0.02 0.02 0.02 -0.05 0.01 19 20 21 A A A Frequencies -- 923.4393 930.5312 973.8761 Red. masses -- 1.5202 3.1128 1.3766 Frc consts -- 0.7638 1.5880 0.7693 IR Inten -- 1.1641 13.8001 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.18 -0.19 0.02 0.00 0.00 0.01 2 6 0.03 -0.01 -0.02 0.21 -0.10 0.01 -0.00 0.00 -0.00 3 6 0.02 0.01 0.03 0.09 0.08 -0.02 -0.00 -0.00 -0.00 4 6 0.01 0.00 -0.09 0.05 0.01 0.03 -0.00 -0.00 0.00 5 6 -0.00 -0.01 0.11 -0.00 -0.05 -0.03 0.00 0.00 -0.09 6 6 -0.01 -0.01 -0.00 -0.05 -0.05 -0.00 -0.00 -0.00 0.09 7 6 0.00 0.00 -0.09 -0.01 0.00 0.03 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.03 0.04 0.00 0.00 0.00 -0.10 9 6 -0.00 0.00 0.11 0.00 0.02 -0.03 -0.00 -0.00 0.09 10 1 0.01 0.02 -0.50 0.04 0.00 0.15 0.00 0.01 -0.45 11 1 -0.01 0.00 0.06 -0.06 0.03 0.01 -0.00 -0.01 0.54 12 1 -0.00 -0.01 0.56 -0.01 0.03 -0.16 0.00 0.00 -0.01 13 1 -0.02 -0.00 -0.03 -0.10 -0.02 0.00 0.00 0.01 -0.50 14 1 0.00 0.00 -0.56 -0.02 -0.06 0.16 -0.00 -0.01 0.47 15 1 0.02 0.01 0.08 0.07 0.07 -0.02 0.00 -0.00 -0.01 16 1 0.08 0.01 0.20 0.63 0.02 -0.06 -0.00 -0.00 -0.03 17 8 -0.01 0.02 0.00 -0.06 0.15 -0.01 0.00 -0.00 -0.00 18 1 -0.00 0.06 -0.00 -0.04 0.37 -0.03 0.00 -0.00 -0.00 19 1 -0.09 -0.02 0.02 -0.28 -0.02 -0.02 0.02 0.01 -0.01 20 1 0.01 0.01 0.02 -0.31 -0.03 0.01 -0.02 -0.01 -0.01 22 23 24 A A A Frequencies -- 989.6112 1006.8900 1019.1898 Red. masses -- 1.2710 1.1286 6.1516 Frc consts -- 0.7334 0.6741 3.7649 IR Inten -- 3.9679 35.6034 0.0870 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 -0.02 -0.02 0.01 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.02 0.01 -0.00 3 6 -0.00 0.00 0.03 0.00 -0.00 -0.08 0.04 -0.01 0.01 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 5 6 0.00 -0.00 -0.03 -0.00 0.01 -0.03 -0.18 0.36 0.01 6 6 -0.00 -0.00 0.08 0.00 -0.00 0.02 -0.03 -0.06 -0.00 7 6 -0.00 0.00 -0.09 0.01 0.00 -0.02 0.38 -0.02 0.00 8 6 -0.00 -0.00 0.08 0.00 -0.00 0.02 -0.04 0.06 0.00 9 6 0.00 0.00 -0.03 -0.00 -0.01 -0.02 -0.20 -0.33 -0.01 10 1 0.00 -0.01 0.22 -0.01 -0.01 0.14 -0.09 -0.41 -0.00 11 1 0.00 0.01 -0.48 0.00 0.00 -0.16 -0.04 0.04 -0.00 12 1 -0.01 -0.01 0.52 0.01 -0.00 0.14 0.39 -0.03 0.00 13 1 0.01 0.01 -0.50 0.00 0.00 -0.16 -0.00 -0.06 0.01 14 1 -0.00 -0.01 0.23 0.00 0.01 0.16 -0.13 0.40 -0.01 15 1 -0.00 -0.02 -0.29 0.00 0.04 0.75 0.02 -0.02 -0.08 16 1 0.00 -0.01 -0.21 0.00 0.04 0.55 0.02 0.00 -0.05 17 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 18 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.01 19 1 0.01 -0.01 0.00 -0.00 0.03 -0.01 0.00 -0.01 -0.01 20 1 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 -0.00 25 26 27 A A A Frequencies -- 1036.1645 1050.0714 1096.1696 Red. masses -- 1.7675 2.1877 2.1296 Frc consts -- 1.1181 1.4213 1.5076 IR Inten -- 2.6530 2.1296 42.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.20 0.01 0.02 0.00 -0.07 0.13 -0.01 2 6 -0.00 -0.01 -0.15 -0.01 -0.01 -0.00 0.07 -0.05 0.00 3 6 -0.00 0.00 0.06 -0.02 0.01 -0.00 0.02 0.04 -0.01 4 6 -0.00 0.00 -0.01 0.01 0.00 0.00 0.04 0.08 0.00 5 6 0.00 -0.00 0.00 0.05 0.06 0.00 0.09 -0.06 -0.00 6 6 0.00 0.00 -0.00 -0.03 -0.18 -0.00 -0.07 -0.07 -0.00 7 6 -0.00 0.00 0.00 -0.15 0.00 -0.00 0.02 0.10 0.00 8 6 0.00 -0.00 0.00 -0.01 0.19 0.00 0.04 -0.06 -0.00 9 6 0.00 0.00 -0.00 0.05 -0.07 -0.00 -0.10 -0.06 -0.00 10 1 -0.00 0.01 0.01 0.35 -0.26 -0.01 -0.40 0.12 0.01 11 1 0.00 -0.00 -0.00 0.34 0.38 0.01 0.21 0.02 -0.00 12 1 -0.00 0.00 -0.01 -0.16 -0.00 -0.00 0.04 0.57 0.01 13 1 -0.00 0.00 0.01 0.29 -0.40 -0.00 -0.31 0.08 -0.00 14 1 0.00 -0.00 -0.03 0.36 0.21 0.01 0.38 0.07 0.00 15 1 -0.01 -0.02 -0.23 -0.05 -0.00 0.00 -0.18 -0.03 -0.00 16 1 -0.00 0.02 0.26 -0.01 -0.01 0.01 -0.08 -0.10 -0.01 17 8 -0.00 -0.00 -0.05 0.00 -0.01 0.00 0.00 -0.10 0.01 18 1 0.00 0.02 0.01 0.00 -0.04 0.00 0.03 0.07 -0.01 19 1 0.47 0.34 -0.27 0.01 0.02 -0.00 -0.10 0.13 -0.00 20 1 -0.46 -0.38 -0.22 -0.00 0.01 -0.00 -0.10 0.13 -0.02 28 29 30 A A A Frequencies -- 1116.4566 1182.9038 1201.2897 Red. masses -- 2.7372 1.1322 1.0936 Frc consts -- 2.0102 0.9334 0.9298 IR Inten -- 34.5795 0.1428 39.5928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.23 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.13 -0.08 0.00 -0.00 0.00 -0.00 0.04 0.01 0.00 3 6 0.00 0.06 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 4 6 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.00 5 6 -0.08 0.02 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 6 6 0.04 0.05 0.00 0.05 -0.03 -0.00 0.03 -0.01 0.00 7 6 -0.00 -0.06 -0.00 -0.00 0.07 0.00 -0.00 0.00 -0.00 8 6 -0.03 0.03 0.00 -0.04 -0.02 -0.00 0.02 0.01 0.00 9 6 0.08 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 10 1 0.36 -0.16 0.00 0.14 -0.09 -0.00 -0.12 0.07 0.00 11 1 -0.18 -0.04 -0.00 -0.41 -0.21 -0.01 0.22 0.11 0.00 12 1 -0.02 -0.41 -0.01 0.03 0.66 0.01 -0.00 -0.07 -0.00 13 1 0.16 -0.02 0.00 0.45 -0.29 -0.00 0.17 -0.10 -0.00 14 1 -0.37 -0.12 -0.00 -0.17 -0.09 -0.00 -0.24 -0.13 -0.00 15 1 -0.09 0.03 -0.00 0.02 -0.00 0.00 -0.28 -0.09 0.01 16 1 0.24 -0.04 0.01 0.01 0.01 0.00 -0.26 -0.08 0.00 17 8 0.01 -0.17 0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.00 18 1 0.04 0.05 -0.01 0.00 0.01 -0.00 0.04 0.68 -0.06 19 1 -0.21 0.28 -0.01 0.01 -0.01 0.00 0.21 -0.16 0.00 20 1 -0.22 0.28 -0.03 0.01 -0.01 0.00 0.25 -0.18 0.02 31 32 33 A A A Frequencies -- 1207.4189 1229.5680 1257.6241 Red. masses -- 1.1649 2.1948 1.0675 Frc consts -- 1.0006 1.9550 0.9948 IR Inten -- 14.3293 3.7091 0.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.02 -0.03 0.00 0.00 0.00 0.03 2 6 0.02 0.01 0.00 -0.04 -0.01 0.00 -0.00 0.00 0.05 3 6 0.02 -0.02 0.00 -0.07 0.08 -0.01 -0.00 -0.00 -0.00 4 6 -0.07 0.00 -0.00 0.25 0.05 0.01 0.00 -0.00 -0.00 5 6 0.04 0.02 0.00 0.02 -0.02 -0.00 0.00 0.00 0.00 6 6 -0.02 0.04 0.00 -0.06 -0.05 -0.00 -0.00 -0.00 0.00 7 6 -0.02 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 8 6 -0.03 -0.03 -0.00 -0.09 0.05 0.00 0.00 0.00 0.00 9 6 0.04 -0.02 -0.00 0.08 -0.05 -0.00 -0.00 0.00 0.00 10 1 0.43 -0.27 -0.01 0.12 -0.07 -0.01 -0.00 0.00 -0.00 11 1 -0.34 -0.19 -0.01 -0.40 -0.11 -0.00 -0.00 -0.00 -0.00 12 1 -0.02 0.01 -0.00 0.00 -0.08 -0.00 0.00 0.00 -0.00 13 1 -0.29 0.21 0.00 -0.35 0.13 -0.00 0.00 -0.00 -0.00 14 1 0.44 0.22 0.01 -0.28 -0.18 -0.00 -0.00 0.00 -0.00 15 1 -0.02 -0.03 0.00 -0.54 -0.08 0.02 0.01 0.01 0.02 16 1 -0.06 -0.02 0.00 -0.34 -0.10 0.01 0.01 -0.00 -0.06 17 8 -0.02 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.04 18 1 0.02 0.38 -0.03 -0.01 -0.13 0.01 -0.00 -0.02 -0.01 19 1 0.12 -0.09 0.00 0.01 -0.02 -0.00 -0.45 0.55 -0.08 20 1 0.14 -0.10 0.01 0.01 -0.02 0.00 0.44 -0.54 -0.01 34 35 36 A A A Frequencies -- 1306.2130 1336.2415 1354.2642 Red. masses -- 2.7020 1.5516 1.8924 Frc consts -- 2.7162 1.6323 2.0449 IR Inten -- 17.9311 4.6479 2.3787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 0.00 0.04 -0.00 0.03 0.02 -0.00 2 6 0.03 0.04 -0.00 -0.06 0.08 -0.00 -0.02 -0.08 0.00 3 6 0.15 0.00 -0.00 -0.03 -0.13 0.01 -0.07 0.04 -0.00 4 6 -0.13 0.22 0.00 0.03 0.08 0.00 0.04 0.02 -0.00 5 6 -0.11 -0.08 -0.00 -0.03 -0.02 -0.00 -0.11 -0.03 -0.00 6 6 0.11 -0.04 0.00 0.05 -0.04 -0.00 0.06 -0.05 -0.00 7 6 -0.01 0.09 0.00 0.00 0.05 0.00 0.01 0.13 0.00 8 6 -0.06 -0.09 -0.00 -0.06 -0.03 -0.00 -0.08 -0.02 -0.00 9 6 0.05 -0.06 -0.00 0.03 -0.03 -0.00 0.13 -0.06 -0.00 10 1 0.29 -0.21 -0.00 -0.01 -0.00 0.00 -0.39 0.27 0.00 11 1 0.34 0.11 0.01 0.12 0.06 0.00 -0.13 -0.04 -0.00 12 1 -0.02 -0.17 -0.00 -0.00 -0.01 -0.00 -0.02 -0.29 -0.01 13 1 -0.08 0.08 0.00 -0.14 0.08 -0.00 0.06 -0.04 -0.00 14 1 -0.03 -0.04 -0.00 -0.04 -0.03 -0.00 0.33 0.19 0.00 15 1 -0.16 -0.10 0.00 -0.25 -0.21 0.02 0.56 0.27 -0.02 16 1 -0.50 -0.12 0.01 0.80 0.34 -0.03 -0.01 -0.08 0.01 17 8 0.03 0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 18 1 -0.02 -0.44 0.03 0.01 0.08 -0.01 0.01 0.19 -0.01 19 1 -0.17 0.05 -0.00 0.10 -0.01 -0.02 0.06 -0.03 0.01 20 1 -0.16 0.03 -0.00 0.10 -0.01 0.02 0.06 -0.03 -0.01 37 38 39 A A A Frequencies -- 1373.6998 1446.8873 1484.4473 Red. masses -- 1.2976 1.4778 2.1423 Frc consts -- 1.4427 1.8228 2.7814 IR Inten -- 0.3146 32.3642 3.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 0.17 -0.07 0.00 -0.03 -0.01 0.00 2 6 -0.05 -0.08 0.00 -0.03 0.03 -0.00 0.05 0.02 -0.00 3 6 -0.04 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 4 6 0.02 0.08 0.00 -0.00 -0.00 -0.00 -0.01 -0.15 -0.00 5 6 0.04 0.01 0.00 -0.00 0.01 0.00 -0.08 0.07 0.00 6 6 0.02 -0.03 -0.00 0.01 -0.01 -0.00 0.15 -0.02 0.00 7 6 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.02 -0.11 -0.00 8 6 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.13 0.02 -0.00 9 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.10 0.04 0.00 10 1 0.31 -0.21 -0.00 0.00 0.01 -0.00 -0.12 0.20 0.00 11 1 0.26 0.13 0.01 0.03 0.02 0.00 0.28 0.24 0.01 12 1 0.01 0.23 0.01 0.00 0.04 0.00 0.02 0.60 0.01 13 1 -0.26 0.15 0.00 -0.04 0.03 0.00 -0.35 0.32 0.00 14 1 -0.38 -0.20 -0.01 -0.01 0.00 -0.00 0.08 0.16 0.00 15 1 0.57 0.24 -0.01 -0.04 -0.03 0.00 -0.16 -0.03 0.00 16 1 0.04 -0.05 0.01 -0.04 0.04 -0.00 -0.13 -0.03 0.00 17 8 -0.01 -0.00 0.00 -0.04 -0.04 0.00 0.01 0.00 -0.00 18 1 0.00 0.14 -0.01 0.01 0.44 -0.04 -0.00 -0.06 0.01 19 1 0.07 -0.05 0.02 -0.50 0.35 0.08 0.07 0.07 -0.10 20 1 0.07 -0.05 -0.01 -0.50 0.34 -0.12 0.07 0.08 0.09 40 41 42 A A A Frequencies -- 1499.5621 1532.2061 1614.5418 Red. masses -- 1.0887 2.1666 5.0246 Frc consts -- 1.4423 2.9968 7.7170 IR Inten -- 9.7097 11.8493 1.4609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.06 0.03 -0.00 3 6 -0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.03 0.01 0.00 4 6 0.00 0.02 0.00 0.14 -0.02 0.00 -0.01 -0.26 -0.00 5 6 0.01 -0.01 -0.00 -0.08 -0.09 -0.00 0.13 0.17 0.00 6 6 -0.01 0.00 -0.00 -0.09 0.11 0.00 0.03 -0.20 -0.00 7 6 0.00 0.01 0.00 0.10 -0.02 0.00 0.02 0.35 0.01 8 6 0.01 -0.00 0.00 -0.13 -0.10 -0.00 -0.08 -0.20 -0.01 9 6 -0.01 -0.00 -0.00 -0.05 0.10 0.00 -0.08 0.17 0.00 10 1 0.02 -0.03 -0.00 0.41 -0.18 -0.00 0.31 -0.07 -0.00 11 1 -0.02 -0.02 -0.00 0.46 0.19 0.01 0.25 -0.05 0.00 12 1 -0.00 -0.06 -0.00 0.12 0.04 0.00 -0.02 -0.52 -0.01 13 1 0.03 -0.03 -0.00 0.40 -0.19 -0.00 -0.23 -0.06 -0.00 14 1 -0.01 -0.02 -0.00 0.44 0.17 0.01 -0.33 -0.06 -0.00 15 1 0.06 0.02 -0.00 -0.07 0.00 0.00 -0.11 -0.03 0.00 16 1 -0.04 -0.01 0.00 0.00 -0.01 0.00 -0.13 -0.02 0.01 17 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.05 -0.00 0.00 0.02 -0.00 -0.00 -0.03 0.00 19 1 0.28 0.45 -0.45 0.01 -0.00 0.00 -0.02 -0.01 0.01 20 1 0.28 0.51 0.38 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 43 44 45 A A A Frequencies -- 1639.5944 1713.7299 2953.2644 Red. masses -- 5.2915 5.3932 1.0547 Frc consts -- 8.3811 9.3321 5.4198 IR Inten -- 8.9867 2.6187 69.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.02 0.00 -0.05 -0.05 -0.00 2 6 -0.01 -0.00 0.00 0.36 0.25 -0.02 -0.00 0.00 -0.00 3 6 0.04 0.00 -0.00 -0.35 -0.26 0.02 0.00 0.00 -0.00 4 6 -0.21 0.02 -0.00 0.06 0.07 -0.00 -0.00 0.00 0.00 5 6 0.28 0.05 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 6 6 -0.26 0.09 -0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.00 7 6 0.13 -0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 8 6 -0.27 -0.04 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 9 6 0.29 -0.09 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 10 1 -0.32 0.29 0.01 0.02 -0.04 -0.01 0.00 0.00 0.00 11 1 0.26 0.23 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 12 1 0.15 0.02 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 13 1 0.25 -0.24 -0.00 0.04 -0.03 -0.00 0.00 0.00 0.00 14 1 -0.30 -0.25 -0.01 -0.01 -0.04 -0.00 -0.00 0.00 0.00 15 1 -0.02 -0.02 -0.00 0.51 0.02 0.01 -0.00 0.01 -0.00 16 1 0.04 0.01 -0.00 -0.51 0.04 0.00 0.00 -0.03 0.00 17 8 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.00 -0.01 0.00 19 1 0.01 0.01 -0.01 -0.17 -0.00 0.05 0.28 0.35 0.58 20 1 0.01 0.01 0.01 -0.17 -0.01 -0.05 0.25 0.24 -0.58 46 47 48 A A A Frequencies -- 2965.8497 3140.6137 3154.9490 Red. masses -- 1.1046 1.0891 1.0858 Frc consts -- 5.7249 6.3293 6.3677 IR Inten -- 38.4163 8.1962 3.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.02 -0.08 0.01 -0.00 0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.02 -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 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 9 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 10 1 -0.00 0.00 -0.00 -0.08 -0.13 -0.00 -0.07 -0.12 -0.00 11 1 -0.00 0.00 -0.00 -0.02 0.05 0.00 -0.14 0.28 0.01 12 1 -0.00 0.00 0.00 0.01 -0.00 0.00 0.34 -0.02 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.44 -0.01 14 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.30 0.59 0.01 15 1 0.00 -0.00 -0.00 0.06 -0.18 0.01 0.07 -0.22 0.01 16 1 -0.00 0.00 0.00 -0.28 0.92 -0.06 0.03 -0.09 0.01 17 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.28 0.33 0.51 0.01 0.01 0.02 -0.00 -0.00 -0.00 20 1 -0.30 -0.28 0.61 0.01 0.01 -0.02 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3159.6243 3162.8511 3170.6778 Red. masses -- 1.0868 1.0865 1.0904 Frc consts -- 6.3926 6.4037 6.4583 IR Inten -- 1.6977 2.9796 12.3198 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 0.01 -0.01 0.00 0.00 -0.00 0.00 3 6 0.01 -0.04 0.00 0.02 -0.06 0.00 -0.00 0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.03 0.00 0.01 -0.03 -0.00 -0.02 0.04 0.00 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 7 6 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.00 -0.00 8 6 0.02 -0.04 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 9 6 0.01 0.03 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 10 1 -0.19 -0.30 -0.01 0.12 0.19 0.01 0.22 0.36 0.01 11 1 -0.27 0.53 0.01 0.16 -0.32 -0.01 0.09 -0.19 -0.00 12 1 0.32 -0.02 0.00 -0.07 0.01 -0.00 0.54 -0.03 0.00 13 1 -0.01 -0.01 -0.00 -0.14 -0.22 -0.01 -0.26 -0.39 -0.01 14 1 0.15 -0.30 -0.00 -0.15 0.31 0.00 0.22 -0.44 -0.01 15 1 -0.18 0.52 -0.03 -0.26 0.72 -0.04 0.05 -0.12 0.01 16 1 -0.01 0.03 -0.00 -0.06 0.19 -0.01 -0.01 0.05 -0.00 17 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 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 52 53 54 A A A Frequencies -- 3178.1100 3186.6626 3849.8363 Red. masses -- 1.0928 1.0972 1.0668 Frc consts -- 6.5032 6.5649 9.3154 IR Inten -- 32.1066 13.8877 48.9489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.01 0.00 -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 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.04 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 7 6 -0.02 0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 8 6 0.02 -0.03 -0.00 -0.02 0.04 0.00 -0.00 0.00 -0.00 9 6 -0.03 -0.05 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 10 1 0.37 0.59 0.02 -0.19 -0.29 -0.01 -0.00 -0.00 -0.00 11 1 -0.17 0.34 0.01 0.21 -0.42 -0.01 0.00 -0.00 -0.00 12 1 0.25 -0.02 0.00 0.65 -0.03 0.00 0.00 -0.00 -0.00 13 1 0.26 0.41 0.01 0.24 0.38 0.01 0.00 0.00 0.00 14 1 -0.11 0.21 0.00 -0.08 0.15 0.00 -0.00 0.00 0.00 15 1 -0.01 0.04 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 16 1 -0.03 0.09 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.99 -0.11 -0.02 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 426.014539 2978.175413 3391.746387 X 0.999976 0.006919 -0.000517 Y -0.006919 0.999976 0.000234 Z 0.000519 -0.000231 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20331 0.02908 0.02554 Rotational constants (GHZ): 4.23634 0.60599 0.53210 Zero-point vibrational energy 434624.9 (Joules/Mol) 103.87783 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.21 115.53 173.18 180.06 327.05 (Kelvin) 332.03 396.69 585.06 592.70 723.88 759.54 915.90 964.65 1008.20 1072.53 1189.04 1219.54 1237.90 1328.62 1338.83 1401.19 1423.83 1448.69 1466.39 1490.81 1510.82 1577.14 1606.33 1701.93 1728.39 1737.21 1769.07 1809.44 1879.35 1922.55 1948.48 1976.45 2081.75 2135.79 2157.54 2204.50 2322.97 2359.01 2465.68 4249.09 4267.20 4518.64 4539.27 4545.99 4550.64 4561.90 4572.59 4584.90 5539.06 Zero-point correction= 0.165540 (Hartree/Particle) Thermal correction to Energy= 0.175113 Thermal correction to Enthalpy= 0.176057 Thermal correction to Gibbs Free Energy= 0.129295 Sum of electronic and zero-point Energies= -424.141601 Sum of electronic and thermal Energies= -424.132027 Sum of electronic and thermal Enthalpies= -424.131083 Sum of electronic and thermal Free Energies= -424.177846 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.885 35.167 98.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.844 Vibrational 108.108 29.205 27.985 Vibration 1 0.593 1.985 6.473 Vibration 2 0.600 1.963 3.884 Vibration 3 0.609 1.932 3.095 Vibration 4 0.610 1.928 3.019 Vibration 5 0.651 1.799 1.900 Vibration 6 0.652 1.794 1.873 Vibration 7 0.677 1.718 1.560 Vibration 8 0.771 1.456 0.939 Vibration 9 0.776 1.444 0.920 Vibration 10 0.858 1.243 0.650 Vibration 11 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.337830D-59 -59.471301 -136.937732 Total V=0 0.469552D+17 16.671683 38.387970 Vib (Bot) 0.745568D-73 -73.127513 -168.382320 Vib (Bot) 1 0.954844D+01 0.979932 2.256377 Vib (Bot) 2 0.256457D+01 0.409014 0.941789 Vib (Bot) 3 0.169769D+01 0.229860 0.529271 Vib (Bot) 4 0.163094D+01 0.212438 0.489157 Vib (Bot) 5 0.867490D+00 -0.061736 -0.142152 Vib (Bot) 6 0.853180D+00 -0.068959 -0.158785 Vib (Bot) 7 0.698891D+00 -0.155590 -0.358260 Vib (Bot) 8 0.436175D+00 -0.360339 -0.829711 Vib (Bot) 9 0.428850D+00 -0.367694 -0.846648 Vib (Bot) 10 0.325760D+00 -0.487102 -1.121595 Vib (Bot) 11 0.303542D+00 -0.517781 -1.192236 Vib (V=0) 0.103627D+04 3.015472 6.943381 Vib (V=0) 1 0.100615D+02 1.002664 2.308718 Vib (V=0) 2 0.311285D+01 0.493159 1.135540 Vib (V=0) 3 0.226979D+01 0.355986 0.819689 Vib (V=0) 4 0.220586D+01 0.343578 0.791119 Vib (V=0) 5 0.150127D+01 0.176458 0.406310 Vib (V=0) 6 0.148890D+01 0.172864 0.398035 Vib (V=0) 7 0.135933D+01 0.133325 0.306992 Vib (V=0) 8 0.116351D+01 0.065771 0.151444 Vib (V=0) 9 0.115872D+01 0.063979 0.147316 Vib (V=0) 10 0.109676D+01 0.040111 0.092358 Vib (V=0) 11 0.108493D+01 0.035400 0.081511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610192D+08 7.785467 17.926700 Rotational 0.742582D+06 5.870745 13.517889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036677 -0.000010808 -0.000029926 2 6 -0.000024720 -0.000000772 0.000016751 3 6 -0.000002546 0.000000722 0.000004049 4 6 0.000011866 -0.000003217 -0.000002701 5 6 -0.000000095 -0.000001041 0.000003756 6 6 0.000001752 0.000003328 -0.000003379 7 6 -0.000005346 -0.000002814 -0.000001059 8 6 0.000002785 0.000000908 0.000005059 9 6 -0.000003529 0.000000497 -0.000001843 10 1 0.000001498 -0.000000423 -0.000001339 11 1 -0.000000090 -0.000000743 -0.000000146 12 1 0.000000380 0.000000304 0.000000247 13 1 -0.000000736 0.000001290 0.000001036 14 1 -0.000000288 0.000001566 -0.000000169 15 1 0.000002306 0.000003696 0.000003696 16 1 0.000008716 0.000001287 0.000004555 17 8 -0.000032122 -0.000001167 0.000012287 18 1 0.000001835 0.000002232 -0.000002702 19 1 0.000003591 0.000002546 -0.000003050 20 1 -0.000001936 0.000002608 -0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036677 RMS 0.000009099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032144 RMS 0.000005449 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 --- 0.00040 0.00063 0.00349 0.01553 0.01670 Eigenvalues --- 0.01701 0.01756 0.02209 0.02272 0.02393 Eigenvalues --- 0.02492 0.02645 0.02762 0.02863 0.02990 Eigenvalues --- 0.06041 0.07230 0.10161 0.10904 0.11124 Eigenvalues --- 0.11620 0.11921 0.12351 0.12799 0.13336 Eigenvalues --- 0.13659 0.15902 0.17237 0.17474 0.19396 Eigenvalues --- 0.19586 0.19893 0.22238 0.24847 0.28505 Eigenvalues --- 0.30558 0.31271 0.32745 0.33305 0.35057 Eigenvalues --- 0.35231 0.35456 0.35512 0.35714 0.35841 Eigenvalues --- 0.36317 0.38497 0.40799 0.41690 0.45389 Eigenvalues --- 0.45861 0.50303 0.53336 0.60030 Angle between quadratic step and forces= 84.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00229241 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82412 0.00003 0.00000 0.00010 0.00010 2.82423 R2 2.68817 -0.00003 0.00000 -0.00012 -0.00012 2.68806 R3 2.07953 -0.00000 0.00000 -0.00001 -0.00001 2.07952 R4 2.07932 0.00001 0.00000 0.00002 0.00002 2.07934 R5 2.51956 0.00001 0.00000 0.00002 0.00002 2.51958 R6 2.05302 -0.00001 0.00000 -0.00003 -0.00003 2.05300 R7 2.77654 -0.00000 0.00000 -0.00001 -0.00001 2.77653 R8 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R9 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R10 2.65111 0.00000 0.00000 0.00001 0.00001 2.65113 R11 2.62692 -0.00000 0.00000 -0.00000 -0.00000 2.62692 R12 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R13 2.62632 0.00000 0.00000 -0.00000 -0.00000 2.62632 R14 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R15 2.63396 -0.00000 0.00000 -0.00000 -0.00000 2.63395 R16 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R17 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R18 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R19 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04708 R20 1.81791 0.00000 0.00000 0.00000 0.00000 1.81791 A1 1.93486 -0.00000 0.00000 0.00000 0.00000 1.93486 A2 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A3 1.90327 0.00000 0.00000 -0.00001 -0.00001 1.90327 A4 1.92847 -0.00000 0.00000 0.00000 0.00000 1.92848 A5 1.92880 -0.00000 0.00000 0.00001 0.00001 1.92881 A6 1.86397 -0.00000 0.00000 -0.00003 -0.00003 1.86394 A7 2.18122 -0.00001 0.00000 -0.00010 -0.00010 2.18113 A8 1.98861 0.00001 0.00000 0.00008 0.00008 1.98869 A9 2.11335 -0.00000 0.00000 0.00002 0.00002 2.11337 A10 2.21849 0.00001 0.00000 0.00014 0.00014 2.21863 A11 2.04992 -0.00000 0.00000 -0.00003 -0.00003 2.04989 A12 2.01475 -0.00001 0.00000 -0.00011 -0.00011 2.01464 A13 2.07147 0.00000 0.00000 -0.00002 -0.00002 2.07145 A14 2.15683 -0.00000 0.00000 0.00003 0.00003 2.15687 A15 2.05488 -0.00000 0.00000 -0.00001 -0.00001 2.05486 A16 2.11803 -0.00000 0.00000 0.00001 0.00001 2.11804 A17 2.07642 -0.00000 0.00000 -0.00001 -0.00001 2.07641 A18 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A19 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A20 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A21 2.09679 -0.00000 0.00000 -0.00001 -0.00001 2.09679 A22 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A23 2.10125 -0.00000 0.00000 -0.00001 -0.00001 2.10125 A24 2.09909 0.00000 0.00000 0.00001 0.00001 2.09909 A25 2.10243 -0.00000 0.00000 0.00000 0.00000 2.10243 A26 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A27 2.08790 0.00000 0.00000 -0.00000 -0.00000 2.08790 A28 2.11201 0.00000 0.00000 0.00001 0.00001 2.11201 A29 2.09408 -0.00000 0.00000 0.00001 0.00001 2.09410 A30 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A31 1.89685 0.00000 0.00000 0.00004 0.00004 1.89689 D1 0.00821 -0.00000 0.00000 -0.00017 -0.00017 0.00804 D2 -3.13539 -0.00000 0.00000 0.00003 0.00003 -3.13536 D3 2.13489 -0.00000 0.00000 -0.00015 -0.00015 2.13474 D4 -1.00871 -0.00000 0.00000 0.00005 0.00005 -1.00867 D5 -2.11916 0.00000 0.00000 -0.00018 -0.00018 -2.11934 D6 1.02042 0.00000 0.00000 0.00002 0.00002 1.02044 D7 -3.11265 0.00000 0.00000 0.00055 0.00055 -3.11210 D8 1.05893 -0.00000 0.00000 0.00052 0.00052 1.05945 D9 -1.00028 0.00000 0.00000 0.00055 0.00055 -0.99973 D10 -3.14091 0.00000 0.00000 0.00013 0.00013 -3.14078 D11 0.00809 0.00000 0.00000 -0.00024 -0.00024 0.00785 D12 0.00282 0.00000 0.00000 -0.00008 -0.00008 0.00274 D13 -3.13136 0.00000 0.00000 -0.00045 -0.00045 -3.13182 D14 -3.05922 -0.00000 0.00000 -0.00406 -0.00406 -3.06328 D15 0.08438 -0.00000 0.00000 -0.00414 -0.00414 0.08024 D16 0.07509 -0.00000 0.00000 -0.00369 -0.00369 0.07140 D17 -3.06448 -0.00000 0.00000 -0.00378 -0.00378 -3.06826 D18 3.13705 -0.00000 0.00000 0.00023 0.00023 3.13727 D19 -0.00236 0.00000 0.00000 0.00013 0.00013 -0.00224 D20 -0.00644 0.00000 0.00000 0.00031 0.00031 -0.00614 D21 3.13733 0.00000 0.00000 0.00020 0.00020 3.13754 D22 -3.13677 -0.00000 0.00000 -0.00022 -0.00022 -3.13699 D23 0.00999 -0.00000 0.00000 -0.00050 -0.00050 0.00949 D24 0.00682 -0.00000 0.00000 -0.00030 -0.00030 0.00652 D25 -3.12961 -0.00000 0.00000 -0.00058 -0.00058 -3.13019 D26 0.00222 0.00000 0.00000 -0.00010 -0.00010 0.00212 D27 -3.14021 -0.00000 0.00000 -0.00008 -0.00008 -3.14029 D28 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D29 -0.00081 -0.00000 0.00000 0.00002 0.00002 -0.00079 D30 0.00180 -0.00000 0.00000 -0.00011 -0.00011 0.00169 D31 3.14036 -0.00000 0.00000 0.00006 0.00006 3.14041 D32 -3.13895 -0.00000 0.00000 -0.00014 -0.00014 -3.13909 D33 -0.00039 0.00000 0.00000 0.00003 0.00003 -0.00036 D34 -0.00141 0.00000 0.00000 0.00011 0.00011 -0.00130 D35 3.13645 0.00000 0.00000 0.00027 0.00027 3.13671 D36 -3.13997 0.00000 0.00000 -0.00005 -0.00005 -3.14002 D37 -0.00211 -0.00000 0.00000 0.00010 0.00010 -0.00201 D38 -0.00301 -0.00000 0.00000 0.00010 0.00010 -0.00291 D39 3.13347 -0.00000 0.00000 0.00037 0.00037 3.13384 D40 -3.14088 0.00000 0.00000 -0.00005 -0.00005 -3.14093 D41 -0.00440 0.00000 0.00000 0.00022 0.00022 -0.00418 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-2.085810D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4945 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4225 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3333 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4693 -DE/DX = 0.0 ! ! R8 R(3,15) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4029 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R20 R(17,18) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.8594 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.0261 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0491 -DE/DX = 0.0 ! ! A4 A(17,1,19) 110.4935 -DE/DX = 0.0 ! ! A5 A(17,1,20) 110.5126 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.7958 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9693 -DE/DX = 0.0 ! ! A8 A(1,2,16) 113.9434 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.0872 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.1181 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.4503 -DE/DX = 0.0 ! ! A12 A(4,3,15) 115.4304 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6854 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5794 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7351 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3546 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.9696 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.6757 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1012 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7617 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1371 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3382 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.3925 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2691 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4605 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9114 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.6278 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.0094 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9828 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0072 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.6838 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.4607 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -179.643 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 122.3114 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) -57.7923 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -121.4292 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) 58.4671 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -178.31 -DE/DX = 0.0 ! ! D8 D(19,1,17,18) 60.7022 -DE/DX = 0.0 ! ! D9 D(20,1,17,18) -57.2804 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.9536 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.4495 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) 0.157 -DE/DX = 0.0 ! ! D13 D(16,2,3,15) -179.4398 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -175.513 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 4.5977 -DE/DX = 0.0 ! ! D16 D(15,3,4,5) 4.0909 -DE/DX = 0.0 ! ! D17 D(15,3,4,9) -175.7985 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 179.7526 -DE/DX = 0.0 ! ! D19 D(3,4,5,14) -0.1283 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) -0.3516 -DE/DX = 0.0 ! ! D21 D(9,4,5,14) 179.7676 -DE/DX = 0.0 ! ! D22 D(3,4,9,8) -179.7363 -DE/DX = 0.0 ! ! D23 D(3,4,9,10) 0.5437 -DE/DX = 0.0 ! ! D24 D(5,4,9,8) 0.3733 -DE/DX = 0.0 ! ! D25 D(5,4,9,10) -179.3466 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.1215 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) -179.9251 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) -179.9984 -DE/DX = 0.0 ! ! D29 D(14,5,6,13) -0.0451 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.0968 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) 179.9324 -DE/DX = 0.0 ! ! D32 D(13,6,7,8) -179.8564 -DE/DX = 0.0 ! ! D33 D(13,6,7,12) -0.0208 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -0.0742 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 179.7204 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) -179.91 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) -0.1154 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) -0.1669 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 179.5557 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) -179.9621 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) -0.2395 -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 0.759815D+00 0.193126D+01 0.644198D+01 x -0.531305D+00 -0.135044D+01 -0.450460D+01 y 0.228188D-01 0.579997D-01 0.193466D+00 z -0.542690D+00 -0.137938D+01 -0.460111D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.118239D+03 0.175213D+02 0.194950D+02 aniso 0.942679D+02 0.139691D+02 0.155427D+02 xx 0.116695D+03 0.172924D+02 0.192404D+02 yx 0.363659D+01 0.538887D+00 0.599592D+00 yy 0.681208D+02 0.100945D+02 0.112316D+02 zx 0.187834D+02 0.278341D+01 0.309696D+01 zy -0.210894D+01 -0.312512D+00 -0.347717D+00 zz 0.169902D+03 0.251769D+02 0.280131D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02061359 -0.05240814 -0.01334426 6 -1.91790947 -0.06874130 -2.06700646 6 -1.40862010 -0.15134218 -4.53317055 6 -3.23792976 -0.16960329 -6.62182513 6 -2.33904612 -0.45258159 -9.09614889 6 -3.97736493 -0.49441786 -11.14916801 6 -6.56512875 -0.24806107 -10.77452749 6 -7.49269007 0.04422998 -8.32668759 6 -5.85461290 0.08631750 -6.28141920 1 -6.62238357 0.33026578 -4.39951107 1 -9.50699062 0.24695770 -8.01510642 1 -7.84990335 -0.27727121 -12.36833381 1 -3.22918258 -0.71831164 -13.04246891 1 -0.32208369 -0.64587254 -9.40349723 1 0.56351768 -0.22591722 -5.08908721 1 -3.85371564 -0.00984380 -1.38576306 8 2.50392892 -0.11660392 -1.04062288 1 3.69955236 -0.15401060 0.32827192 1 -0.24122035 1.64957290 1.15247564 1 -0.29549039 -1.68779247 1.23130962 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.759815D+00 0.193126D+01 0.644198D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.759815D+00 0.193126D+01 0.644198D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.118239D+03 0.175213D+02 0.194950D+02 aniso 0.942679D+02 0.139691D+02 0.155427D+02 xx 0.124028D+03 0.183790D+02 0.204494D+02 yx -0.260182D+01 -0.385550D+00 -0.428982D+00 yy 0.681962D+02 0.101056D+02 0.112440D+02 zx 0.262605D+02 0.389141D+01 0.432978D+01 zy 0.419477D+01 0.621600D+00 0.691623D+00 zz 0.162494D+03 0.240792D+02 0.267917D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10O1\ESSELMAN\22-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O cinnamyl alcohol C1 isomer 2\\0,1\C,0.0130743654, 0.0276401617,-0.0017511884\C,0.0398757908,-0.0089254371,1.4920221655\C ,1.1456001604,-0.0011294311,2.2369918203\C,1.2266709691,-0.0365234575, 3.7036091976\C,2.4840728848,0.079647851,4.3106854906\C,2.6243502478,0. 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KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 58 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.8 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 20:02:13 2025.