Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93658/Gau-75254.inp" -scrdir="/scratch/webmo-1704971/93658/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 75255. 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 18-Jan-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C5H12O 3-methyl-2-butanol ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 C 2 B13 1 A12 5 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 H 14 B16 2 A15 1 D14 0 H 2 B17 14 A16 15 D15 0 Variables: B1 1.54564 B2 1.43328 B3 0.9713 B4 1.53701 B5 1.09604 B6 1.09817 B7 1.09483 B8 1.10352 B9 1.5355 B10 1.09625 B11 1.09286 B12 1.09815 B13 1.53069 B14 1.0946 B15 1.09945 B16 1.09448 B17 1.09848 A1 111.05663 A2 107.04811 A3 112.39464 A4 110.51714 A5 110.88682 A6 112.50409 A7 106.78319 A8 110.73812 A9 110.92029 A10 111.03233 A11 110.66118 A12 114.26695 A13 109.59297 A14 110.82141 A15 112.2802 A16 108.89409 D1 71.99979 D2 178.02756 D3 -176.24463 D4 -57.32499 D5 63.59497 D6 -63.78071 D7 53.7051 D8 -174.31955 D9 -53.28958 D10 66.30735 D11 -56.80722 D12 -175.39388 D13 -56.11433 D14 64.30838 D15 63.64076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5456 estimate D2E/DX2 ! ! R2 R(1,5) 1.537 estimate D2E/DX2 ! ! R3 R(1,9) 1.1035 estimate D2E/DX2 ! ! R4 R(1,10) 1.5355 estimate D2E/DX2 ! ! R5 R(2,3) 1.4333 estimate D2E/DX2 ! ! R6 R(2,14) 1.5307 estimate D2E/DX2 ! ! R7 R(2,18) 1.0985 estimate D2E/DX2 ! ! R8 R(3,4) 0.9713 estimate D2E/DX2 ! ! R9 R(5,6) 1.096 estimate D2E/DX2 ! ! R10 R(5,7) 1.0982 estimate D2E/DX2 ! ! R11 R(5,8) 1.0948 estimate D2E/DX2 ! ! R12 R(10,11) 1.0963 estimate D2E/DX2 ! ! R13 R(10,12) 1.0929 estimate D2E/DX2 ! ! R14 R(10,13) 1.0982 estimate D2E/DX2 ! ! R15 R(14,15) 1.0946 estimate D2E/DX2 ! ! R16 R(14,16) 1.0994 estimate D2E/DX2 ! ! R17 R(14,17) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.3946 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.7832 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.7381 estimate D2E/DX2 ! ! A4 A(5,1,9) 107.9495 estimate D2E/DX2 ! ! A5 A(5,1,10) 110.649 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1192 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0566 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.2669 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.1013 estimate D2E/DX2 ! ! A10 A(3,2,14) 110.0185 estimate D2E/DX2 ! ! A11 A(3,2,18) 103.9514 estimate D2E/DX2 ! ! A12 A(14,2,18) 108.8941 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.0481 estimate D2E/DX2 ! ! A14 A(1,5,6) 110.5171 estimate D2E/DX2 ! ! A15 A(1,5,7) 110.8868 estimate D2E/DX2 ! ! A16 A(1,5,8) 112.5041 estimate D2E/DX2 ! ! A17 A(6,5,7) 107.3488 estimate D2E/DX2 ! ! A18 A(6,5,8) 107.492 estimate D2E/DX2 ! ! A19 A(7,5,8) 107.882 estimate D2E/DX2 ! ! A20 A(1,10,11) 110.9203 estimate D2E/DX2 ! ! A21 A(1,10,12) 111.0323 estimate D2E/DX2 ! ! A22 A(1,10,13) 110.6612 estimate D2E/DX2 ! ! A23 A(11,10,12) 108.7401 estimate D2E/DX2 ! ! A24 A(11,10,13) 107.6201 estimate D2E/DX2 ! ! A25 A(12,10,13) 107.7406 estimate D2E/DX2 ! ! A26 A(2,14,15) 109.593 estimate D2E/DX2 ! ! A27 A(2,14,16) 110.8214 estimate D2E/DX2 ! ! A28 A(2,14,17) 112.2802 estimate D2E/DX2 ! ! A29 A(15,14,16) 108.1476 estimate D2E/DX2 ! ! A30 A(15,14,17) 108.2196 estimate D2E/DX2 ! ! A31 A(16,14,17) 107.6501 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 178.0276 estimate D2E/DX2 ! ! D2 D(5,1,2,14) -56.8072 estimate D2E/DX2 ! ! D3 D(5,1,2,18) 64.5964 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.7807 estimate D2E/DX2 ! ! D5 D(9,1,2,14) 61.3845 estimate D2E/DX2 ! ! D6 D(9,1,2,18) -177.2119 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 53.7051 estimate D2E/DX2 ! ! D8 D(10,1,2,14) 178.8703 estimate D2E/DX2 ! ! D9 D(10,1,2,18) -59.7261 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -176.2446 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -57.325 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 63.595 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 66.2541 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -174.8262 estimate D2E/DX2 ! ! D15 D(9,1,5,8) -53.9063 estimate D2E/DX2 ! ! D16 D(10,1,5,6) -51.8729 estimate D2E/DX2 ! ! D17 D(10,1,5,7) 67.0467 estimate D2E/DX2 ! ! D18 D(10,1,5,8) -172.0333 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -174.3196 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -53.2896 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 66.3073 estimate D2E/DX2 ! ! D22 D(5,1,10,11) 60.3681 estimate D2E/DX2 ! ! D23 D(5,1,10,12) -178.6019 estimate D2E/DX2 ! ! D24 D(5,1,10,13) -59.005 estimate D2E/DX2 ! ! D25 D(9,1,10,11) -57.6554 estimate D2E/DX2 ! ! D26 D(9,1,10,12) 63.3746 estimate D2E/DX2 ! ! D27 D(9,1,10,13) -177.0285 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 71.9998 estimate D2E/DX2 ! ! D29 D(14,2,3,4) -55.5162 estimate D2E/DX2 ! ! D30 D(18,2,3,4) -171.9797 estimate D2E/DX2 ! ! D31 D(1,2,14,15) -175.3939 estimate D2E/DX2 ! ! D32 D(1,2,14,16) -56.1143 estimate D2E/DX2 ! ! D33 D(1,2,14,17) 64.3084 estimate D2E/DX2 ! ! D34 D(3,2,14,15) -49.6821 estimate D2E/DX2 ! ! D35 D(3,2,14,16) 69.5974 estimate D2E/DX2 ! ! D36 D(3,2,14,17) -169.9799 estimate D2E/DX2 ! ! D37 D(18,2,14,15) 63.6408 estimate D2E/DX2 ! ! D38 D(18,2,14,16) -177.0797 estimate D2E/DX2 ! ! D39 D(18,2,14,17) -56.657 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= 97 maximum allowed number of steps= 108. 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 1.545644 3 8 0 1.337574 0.000000 2.060608 4 1 0 1.706421 0.883165 1.895119 5 6 0 -1.420253 -0.048912 -0.585578 6 1 0 -1.382890 -0.114899 -1.678996 7 1 0 -1.963214 -0.931757 -0.222605 8 1 0 -2.009916 0.837255 -0.329340 9 1 0 0.466775 0.947806 -0.318641 10 6 0 0.850033 -1.157396 -0.543715 11 1 0 0.934840 -1.101644 -1.635259 12 1 0 1.854051 -1.143004 -0.112350 13 1 0 0.392715 -2.124264 -0.294779 14 6 0 -0.803686 1.140767 2.174742 15 1 0 -0.685405 1.116665 3.262665 16 1 0 -0.447091 2.115852 1.813034 17 1 0 -1.871564 1.071910 1.945019 18 1 0 -0.415188 -0.958011 1.886937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545644 0.000000 3 O 2.456666 1.433280 0.000000 4 H 2.698764 1.952943 0.971295 0.000000 5 C 1.537014 2.561565 3.822342 4.098624 0.000000 6 H 2.178213 3.510540 4.625879 4.828485 1.096044 7 H 2.184475 2.801622 4.120246 4.609221 1.098167 8 H 2.202095 2.873382 4.197444 4.331453 1.094830 9 H 1.103515 2.142842 2.705079 2.538038 2.150715 10 C 1.535495 2.535259 2.891324 3.293205 2.526794 11 H 2.182113 3.493664 3.877531 4.122909 2.785056 12 H 2.180960 2.737318 2.508975 2.856062 3.484544 13 H 2.180280 2.837936 3.309547 3.945391 2.771011 14 C 2.583944 1.530695 2.428862 2.538737 3.068364 15 H 3.515921 2.159834 2.604674 2.765056 4.087486 16 H 2.822022 2.179040 2.779055 2.482713 3.374401 17 H 2.904280 2.193455 3.385398 3.583307 2.804254 18 H 2.156548 1.098475 2.005024 2.809131 2.819565 6 7 8 9 10 6 H 0.000000 7 H 1.767797 0.000000 8 H 1.766728 1.772845 0.000000 9 H 2.530052 3.073569 2.479180 0.000000 10 C 2.713228 2.840490 3.493407 2.151608 0.000000 11 H 2.519415 3.228493 3.759832 2.480486 1.096252 12 H 3.740209 3.824695 4.347270 2.517653 1.092856 13 H 3.017678 2.641530 3.813716 3.073055 1.098155 14 C 4.094321 3.374483 2.795986 2.805043 3.925092 15 H 5.140354 4.239803 3.838606 3.765871 4.692275 16 H 4.248086 3.966153 2.943976 2.596828 4.236855 17 H 3.844580 2.953248 2.290614 3.256898 4.309372 18 H 3.789877 2.616724 3.267725 3.045418 2.747473 11 12 13 14 15 11 H 0.000000 12 H 1.779301 0.000000 13 H 1.771027 1.769649 0.000000 14 C 4.750472 4.184492 4.265014 0.000000 15 H 5.615670 4.790164 4.931671 1.094599 0.000000 16 H 4.914543 4.429728 4.809026 1.099447 1.776682 17 H 5.041689 4.797793 4.512116 1.094476 1.773462 18 H 3.774794 3.029987 2.602449 2.153749 2.503982 16 17 18 16 H 0.000000 17 H 1.770977 0.000000 18 H 3.074917 2.498997 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.692610 0.043908 -0.322085 2 6 0 0.707438 -0.083706 0.320252 3 8 0 1.304759 -1.348183 0.006252 4 1 0 1.555032 -1.319787 -0.931816 5 6 0 -1.382147 1.370270 0.035287 6 1 0 -2.396115 1.400136 -0.379792 7 1 0 -1.470441 1.484760 1.123895 8 1 0 -0.842416 2.240704 -0.351610 9 1 0 -0.544834 0.021228 -1.415426 10 6 0 -1.579078 -1.148664 0.064813 11 1 0 -2.536520 -1.113817 -0.467971 12 1 0 -1.084183 -2.095784 -0.164051 13 1 0 -1.796927 -1.136460 1.141074 14 6 0 1.668926 1.052854 -0.035833 15 1 0 2.656005 0.845376 0.389343 16 1 0 1.778157 1.145249 -1.125932 17 1 0 1.327976 2.019976 0.346668 18 1 0 0.581021 -0.114088 1.411005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3333932 2.9316745 1.9083329 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9731906464 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22428725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.980077923 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13706 -10.22950 -10.18604 -10.17610 -10.17439 Alpha occ. eigenvalues -- -10.16486 -1.00983 -0.79693 -0.72810 -0.67731 Alpha occ. eigenvalues -- -0.62612 -0.57035 -0.47849 -0.45628 -0.44281 Alpha occ. eigenvalues -- -0.42921 -0.40211 -0.38639 -0.37915 -0.36674 Alpha occ. eigenvalues -- -0.34940 -0.33177 -0.32748 -0.30645 -0.25914 Alpha virt. eigenvalues -- 0.07359 0.09976 0.12365 0.12970 0.14840 Alpha virt. eigenvalues -- 0.16163 0.16723 0.16901 0.17770 0.19129 Alpha virt. eigenvalues -- 0.19423 0.21225 0.23194 0.25216 0.26193 Alpha virt. eigenvalues -- 0.26987 0.28399 0.50011 0.51326 0.51991 Alpha virt. eigenvalues -- 0.55396 0.56794 0.59099 0.61464 0.62943 Alpha virt. eigenvalues -- 0.68780 0.70509 0.73365 0.74887 0.79059 Alpha virt. eigenvalues -- 0.81964 0.84171 0.86979 0.87583 0.88878 Alpha virt. eigenvalues -- 0.89864 0.90125 0.91601 0.92366 0.93202 Alpha virt. eigenvalues -- 0.94792 0.96827 0.98290 0.99892 1.02160 Alpha virt. eigenvalues -- 1.04416 1.10403 1.16496 1.30912 1.37754 Alpha virt. eigenvalues -- 1.39388 1.47831 1.52871 1.55728 1.62045 Alpha virt. eigenvalues -- 1.68795 1.74587 1.77485 1.80129 1.85832 Alpha virt. eigenvalues -- 1.89178 1.92632 1.93604 1.98584 2.00968 Alpha virt. eigenvalues -- 2.01905 2.10096 2.12222 2.18378 2.20677 Alpha virt. eigenvalues -- 2.22124 2.25384 2.27082 2.32851 2.40175 Alpha virt. eigenvalues -- 2.42294 2.49125 2.51168 2.57543 2.64757 Alpha virt. eigenvalues -- 2.76351 2.79525 2.92310 3.79737 4.15670 Alpha virt. eigenvalues -- 4.24910 4.29356 4.43833 4.60074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976301 0.376101 -0.049025 -0.005185 0.340594 -0.025071 2 C 0.376101 4.717273 0.264487 -0.031925 -0.037318 0.003842 3 O -0.049025 0.264487 8.254495 0.229180 0.003218 -0.000058 4 H -0.005185 -0.031925 0.229180 0.415044 -0.000066 -0.000001 5 C 0.340594 -0.037318 0.003218 -0.000066 5.137931 0.368035 6 H -0.025071 0.003842 -0.000058 -0.000001 0.368035 0.574842 7 H -0.036419 -0.005906 0.000009 0.000021 0.373056 -0.031510 8 H -0.028381 -0.004626 0.000001 0.000003 0.369879 -0.030297 9 H 0.358897 -0.042241 -0.001380 0.005701 -0.042905 -0.003344 10 C 0.378651 -0.043118 -0.007493 -0.000321 -0.051421 -0.004802 11 H -0.029685 0.004522 0.000207 -0.000043 -0.003911 0.004219 12 H -0.029782 -0.007488 0.015037 -0.000197 0.005418 -0.000046 13 H -0.036429 -0.005675 0.000048 0.000068 -0.005148 -0.000271 14 C -0.053052 0.366223 -0.046702 -0.006453 -0.000712 0.000070 15 H 0.005439 -0.027926 0.002849 -0.000784 0.000033 0.000001 16 H -0.008231 -0.031796 -0.002240 0.006059 -0.000391 -0.000056 17 H -0.000466 -0.021865 0.003545 -0.000058 -0.000227 0.000050 18 H -0.054819 0.376275 -0.043479 0.008637 -0.002981 -0.000213 7 8 9 10 11 12 1 C -0.036419 -0.028381 0.358897 0.378651 -0.029685 -0.029782 2 C -0.005906 -0.004626 -0.042241 -0.043118 0.004522 -0.007488 3 O 0.000009 0.000001 -0.001380 -0.007493 0.000207 0.015037 4 H 0.000021 0.000003 0.005701 -0.000321 -0.000043 -0.000197 5 C 0.373056 0.369879 -0.042905 -0.051421 -0.003911 0.005418 6 H -0.031510 -0.030297 -0.003344 -0.004802 0.004219 -0.000046 7 H 0.580026 -0.031906 0.005992 -0.004617 -0.000206 -0.000044 8 H -0.031906 0.575502 -0.003762 0.005043 -0.000048 -0.000176 9 H 0.005992 -0.003762 0.661270 -0.047790 -0.004197 -0.002222 10 C -0.004617 0.005043 -0.047790 5.110787 0.367296 0.368130 11 H -0.000206 -0.000048 -0.004197 0.367296 0.588973 -0.028955 12 H -0.000044 -0.000176 -0.002222 0.368130 -0.028955 0.547395 13 H 0.004682 -0.000007 0.005931 0.372831 -0.032453 -0.028365 14 C -0.000813 0.002274 -0.008574 0.005453 -0.000134 0.000356 15 H -0.000043 -0.000048 -0.000160 -0.000144 0.000002 -0.000008 16 H 0.000138 0.000564 0.006426 -0.000002 -0.000000 -0.000007 17 H 0.000669 0.001702 0.000134 -0.000110 -0.000003 -0.000023 18 H 0.005795 -0.000057 0.007279 -0.007019 -0.000078 -0.000080 13 14 15 16 17 18 1 C -0.036429 -0.053052 0.005439 -0.008231 -0.000466 -0.054819 2 C -0.005675 0.366223 -0.027926 -0.031796 -0.021865 0.376275 3 O 0.000048 -0.046702 0.002849 -0.002240 0.003545 -0.043479 4 H 0.000068 -0.006453 -0.000784 0.006059 -0.000058 0.008637 5 C -0.005148 -0.000712 0.000033 -0.000391 -0.000227 -0.002981 6 H -0.000271 0.000070 0.000001 -0.000056 0.000050 -0.000213 7 H 0.004682 -0.000813 -0.000043 0.000138 0.000669 0.005795 8 H -0.000007 0.002274 -0.000048 0.000564 0.001702 -0.000057 9 H 0.005931 -0.008574 -0.000160 0.006426 0.000134 0.007279 10 C 0.372831 0.005453 -0.000144 -0.000002 -0.000110 -0.007019 11 H -0.032453 -0.000134 0.000002 -0.000000 -0.000003 -0.000078 12 H -0.028365 0.000356 -0.000008 -0.000007 -0.000023 -0.000080 13 H 0.583238 -0.000004 -0.000000 0.000010 -0.000003 0.005392 14 C -0.000004 5.185495 0.367024 0.362782 0.349552 -0.051189 15 H -0.000000 0.367024 0.557822 -0.032713 -0.025662 -0.004654 16 H 0.000010 0.362782 -0.032713 0.592128 -0.029177 0.005806 17 H -0.000003 0.349552 -0.025662 -0.029177 0.572901 -0.001548 18 H 0.005392 -0.051189 -0.004654 0.005806 -0.001548 0.627182 Mulliken charges: 1 1 C -0.079440 2 C 0.151162 3 O -0.622699 4 H 0.380321 5 C -0.453084 6 H 0.144609 7 H 0.141076 8 H 0.144343 9 H 0.104945 10 C -0.441354 11 H 0.134495 12 H 0.161055 13 H 0.136154 14 C -0.471594 15 H 0.158973 16 H 0.130698 17 H 0.150591 18 H 0.129750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025505 2 C 0.280912 3 O -0.242378 5 C -0.023056 10 C -0.009650 14 C -0.031332 Electronic spatial extent (au): = 704.3566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1243 Y= 1.2026 Z= -1.0601 Tot= 1.6080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0274 YY= -42.2548 ZZ= -37.6138 XY= 1.2012 XZ= -2.0228 YZ= 2.1205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0620 YY= -2.2895 ZZ= 2.3515 XY= 1.2012 XZ= -2.0228 YZ= 2.1205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4416 YYY= -2.1906 ZZZ= -0.9578 XYY= 0.6130 XXY= -0.6945 XXZ= -4.3081 XZZ= 4.6490 YZZ= -4.0536 YYZ= -3.3138 XYZ= 3.6534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.0820 YYYY= -345.8832 ZZZZ= -83.5292 XXXY= -9.0799 XXXZ= -1.2697 YYYX= -4.1152 YYYZ= 6.4589 ZZZX= -5.1363 ZZZY= 2.7748 XXYY= -148.0035 XXZZ= -93.6409 YYZZ= -69.1832 XXYZ= 6.5235 YYXZ= -4.7821 ZZXY= -5.9821 N-N= 2.629731906464D+02 E-N=-1.160090032575D+03 KE= 2.703597219282D+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 0.000015498 0.000410165 -0.000044338 2 6 0.000014535 -0.000662647 -0.000122658 3 8 -0.000267464 0.000400036 0.000659839 4 1 0.000219143 -0.000188864 -0.000561831 5 6 -0.000009969 0.000008521 -0.000000157 6 1 0.000006424 -0.000001131 0.000009296 7 1 0.000000819 -0.000003052 0.000004720 8 1 0.000002451 0.000000687 0.000005294 9 1 0.000002147 0.000011047 -0.000010064 10 6 0.000011802 0.000007471 0.000004697 11 1 -0.000000460 -0.000003772 -0.000000434 12 1 -0.000003236 -0.000004530 0.000002568 13 1 0.000000337 -0.000003105 -0.000002186 14 6 0.000006504 0.000012475 0.000019310 15 1 0.000002999 0.000003193 0.000005037 16 1 -0.000003033 0.000007303 -0.000000035 17 1 0.000002113 -0.000002496 0.000003133 18 1 -0.000000612 0.000008699 0.000027809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662647 RMS 0.000177092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536892 RMS 0.000083184 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00276 0.00296 0.00360 0.01252 Eigenvalues --- 0.03373 0.03789 0.04620 0.04694 0.04842 Eigenvalues --- 0.05290 0.05413 0.05454 0.05521 0.05546 Eigenvalues --- 0.05658 0.07703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16750 0.17068 0.17529 Eigenvalues --- 0.20204 0.28025 0.28785 0.28922 0.29359 Eigenvalues --- 0.33296 0.33743 0.33851 0.33886 0.33887 Eigenvalues --- 0.34100 0.34123 0.34260 0.34287 0.34300 Eigenvalues --- 0.34485 0.40522 0.53113 RFO step: Lambda=-3.54439858D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00534885 RMS(Int)= 0.00008025 Iteration 2 RMS(Cart)= 0.00007550 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92084 0.00003 0.00000 0.00011 0.00011 2.92096 R2 2.90454 -0.00001 0.00000 -0.00003 -0.00003 2.90450 R3 2.08534 0.00001 0.00000 0.00004 0.00004 2.08538 R4 2.90167 0.00001 0.00000 0.00002 0.00002 2.90169 R5 2.70851 -0.00001 0.00000 -0.00003 -0.00003 2.70848 R6 2.89259 0.00002 0.00000 0.00008 0.00008 2.89267 R7 2.07582 0.00000 0.00000 0.00001 0.00001 2.07582 R8 1.83548 0.00001 0.00000 0.00001 0.00001 1.83549 R9 2.07122 -0.00001 0.00000 -0.00002 -0.00002 2.07120 R10 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R11 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R12 2.07162 -0.00000 0.00000 -0.00000 -0.00000 2.07162 R13 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R14 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 R15 2.06849 0.00000 0.00000 0.00001 0.00001 2.06851 R16 2.07765 0.00001 0.00000 0.00001 0.00001 2.07767 R17 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A1 1.96166 -0.00001 0.00000 -0.00005 -0.00005 1.96160 A2 1.86372 0.00001 0.00000 0.00004 0.00004 1.86376 A3 1.93274 -0.00001 0.00000 -0.00007 -0.00007 1.93267 A4 1.88407 -0.00000 0.00000 -0.00002 -0.00002 1.88406 A5 1.93119 0.00002 0.00000 0.00010 0.00010 1.93129 A6 1.88704 -0.00000 0.00000 0.00001 0.00001 1.88704 A7 1.93830 0.00004 0.00000 -0.00055 -0.00056 1.93775 A8 1.99433 -0.00021 0.00000 -0.00173 -0.00173 1.99260 A9 1.88672 0.00021 0.00000 0.00284 0.00284 1.88956 A10 1.92018 0.00001 0.00000 -0.00120 -0.00121 1.91898 A11 1.81429 0.00001 0.00000 0.00115 0.00115 1.81544 A12 1.90056 -0.00003 0.00000 -0.00012 -0.00012 1.90044 A13 1.86834 0.00000 0.00000 0.00001 0.00001 1.86835 A14 1.92889 -0.00001 0.00000 -0.00006 -0.00006 1.92883 A15 1.93534 -0.00000 0.00000 -0.00002 -0.00002 1.93532 A16 1.96357 -0.00000 0.00000 -0.00003 -0.00003 1.96354 A17 1.87359 0.00001 0.00000 0.00003 0.00003 1.87362 A18 1.87609 0.00001 0.00000 0.00005 0.00005 1.87614 A19 1.88290 0.00000 0.00000 0.00002 0.00002 1.88292 A20 1.93592 0.00000 0.00000 0.00004 0.00004 1.93596 A21 1.93788 0.00000 0.00000 0.00001 0.00001 1.93788 A22 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A23 1.89787 -0.00000 0.00000 0.00002 0.00002 1.89789 A24 1.87833 -0.00000 0.00000 -0.00003 -0.00003 1.87830 A25 1.88043 -0.00000 0.00000 -0.00004 -0.00004 1.88039 A26 1.91276 0.00000 0.00000 0.00001 0.00001 1.91276 A27 1.93420 0.00001 0.00000 0.00006 0.00006 1.93426 A28 1.95966 -0.00000 0.00000 -0.00003 -0.00003 1.95963 A29 1.88753 -0.00000 0.00000 -0.00002 -0.00002 1.88751 A30 1.88879 -0.00000 0.00000 -0.00002 -0.00002 1.88877 A31 1.87885 -0.00000 0.00000 -0.00001 -0.00001 1.87884 D1 3.10717 0.00009 0.00000 0.00217 0.00217 3.10933 D2 -0.99147 -0.00003 0.00000 -0.00128 -0.00128 -0.99275 D3 1.12742 -0.00005 0.00000 -0.00051 -0.00051 1.12691 D4 -1.11318 0.00009 0.00000 0.00214 0.00214 -1.11104 D5 1.07136 -0.00003 0.00000 -0.00131 -0.00130 1.07006 D6 -3.09293 -0.00006 0.00000 -0.00053 -0.00053 -3.09347 D7 0.93733 0.00009 0.00000 0.00213 0.00213 0.93946 D8 3.12188 -0.00004 0.00000 -0.00131 -0.00131 3.12056 D9 -1.04242 -0.00006 0.00000 -0.00054 -0.00054 -1.04296 D10 -3.07605 0.00000 0.00000 0.00002 0.00002 -3.07603 D11 -1.00051 0.00000 0.00000 0.00002 0.00002 -1.00049 D12 1.10994 0.00000 0.00000 0.00002 0.00002 1.10996 D13 1.15635 0.00000 0.00000 0.00001 0.00001 1.15636 D14 -3.05129 0.00000 0.00000 0.00001 0.00001 -3.05129 D15 -0.94084 0.00000 0.00000 0.00001 0.00001 -0.94084 D16 -0.90535 -0.00000 0.00000 -0.00004 -0.00004 -0.90539 D17 1.17019 -0.00000 0.00000 -0.00005 -0.00005 1.17014 D18 -3.00255 -0.00000 0.00000 -0.00005 -0.00005 -3.00259 D19 -3.04245 -0.00000 0.00000 0.00044 0.00044 -3.04201 D20 -0.93008 0.00000 0.00000 0.00049 0.00049 -0.92959 D21 1.15728 -0.00000 0.00000 0.00045 0.00045 1.15773 D22 1.05362 0.00000 0.00000 0.00049 0.00049 1.05411 D23 -3.11719 0.00001 0.00000 0.00054 0.00054 -3.11665 D24 -1.02983 0.00000 0.00000 0.00050 0.00050 -1.02933 D25 -1.00628 -0.00000 0.00000 0.00045 0.00045 -1.00582 D26 1.10610 0.00000 0.00000 0.00051 0.00051 1.10660 D27 -3.08973 0.00000 0.00000 0.00046 0.00046 -3.08927 D28 1.25663 -0.00054 0.00000 -0.03182 -0.03182 1.22482 D29 -0.96894 -0.00030 0.00000 -0.02821 -0.02821 -0.99715 D30 -3.00161 -0.00027 0.00000 -0.02813 -0.02813 -3.02974 D31 -3.06120 0.00007 0.00000 0.00223 0.00223 -3.05897 D32 -0.97938 0.00007 0.00000 0.00225 0.00225 -0.97713 D33 1.12239 0.00007 0.00000 0.00226 0.00226 1.12466 D34 -0.86712 -0.00003 0.00000 -0.00083 -0.00083 -0.86795 D35 1.21470 -0.00003 0.00000 -0.00081 -0.00081 1.21389 D36 -2.96671 -0.00003 0.00000 -0.00080 -0.00080 -2.96751 D37 1.11074 -0.00004 0.00000 -0.00017 -0.00017 1.11057 D38 -3.09062 -0.00003 0.00000 -0.00015 -0.00015 -3.09077 D39 -0.98885 -0.00003 0.00000 -0.00014 -0.00014 -0.98899 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.041464 0.001800 NO RMS Displacement 0.005348 0.001200 NO Predicted change in Energy=-1.776696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000037 0.000360 0.002113 2 6 0 -0.001729 -0.001496 1.547816 3 8 0 1.335552 0.001088 2.063496 4 1 0 1.712459 0.875815 1.873178 5 6 0 -1.419654 -0.048172 -0.584994 6 1 0 -1.381073 -0.112861 -1.678434 7 1 0 -1.962785 -0.931574 -0.223621 8 1 0 -2.009758 0.837572 -0.328307 9 1 0 0.466848 0.948671 -0.314931 10 6 0 0.850923 -1.156202 -0.541958 11 1 0 0.937348 -1.098968 -1.633298 12 1 0 1.854287 -1.142339 -0.109063 13 1 0 0.393338 -2.123466 -0.295041 14 6 0 -0.805548 1.140282 2.175007 15 1 0 -0.687739 1.117674 3.263020 16 1 0 -0.448721 2.114854 1.812121 17 1 0 -1.873335 1.071210 1.944935 18 1 0 -0.417176 -0.958913 1.890467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545704 0.000000 3 O 2.456236 1.433266 0.000000 4 H 2.683272 1.952940 0.971302 0.000000 5 C 1.536998 2.561556 3.822052 4.087358 0.000000 6 H 2.178146 3.510510 4.625481 4.812626 1.096032 7 H 2.184453 2.801567 4.120654 4.601157 1.098171 8 H 2.202062 2.873335 4.196609 4.324685 1.094830 9 H 1.103537 2.142944 2.703604 2.518865 2.150702 10 C 1.535507 2.535254 2.891812 3.271730 2.526876 11 H 2.182151 3.493679 3.877497 4.098285 2.785422 12 H 2.180972 2.737072 2.509288 2.832374 3.484595 13 H 2.180293 2.838125 3.311222 3.928987 2.770895 14 C 2.582583 1.530736 2.427860 2.549785 3.067108 15 H 3.514945 2.159879 2.603714 2.784081 4.086822 16 H 2.819314 2.179127 2.777557 2.491916 3.371580 17 H 2.903535 2.193470 3.384696 3.591830 2.803459 18 H 2.158724 1.098478 2.005890 2.811027 2.821758 6 7 8 9 10 6 H 0.000000 7 H 1.767813 0.000000 8 H 1.766752 1.772863 0.000000 9 H 2.529981 3.073561 2.479132 0.000000 10 C 2.713290 2.840554 3.493462 2.151638 0.000000 11 H 2.519825 3.228929 3.760136 2.480380 1.096252 12 H 3.740362 3.824603 4.347294 2.517875 1.092854 13 H 3.017423 2.641406 3.813623 3.073081 1.098158 14 C 4.092750 3.374197 2.794340 2.802766 3.924237 15 H 5.139349 4.240499 3.837164 3.763425 4.692105 16 H 4.244522 3.964512 2.941040 2.592798 4.234450 17 H 3.843585 2.953266 2.289285 3.255528 4.309011 18 H 3.792355 2.618974 3.269042 3.046991 2.750216 11 12 13 14 15 11 H 0.000000 12 H 1.779312 0.000000 13 H 1.771010 1.769624 0.000000 14 C 4.749222 4.183546 4.265034 0.000000 15 H 5.615011 4.789625 4.932901 1.094607 0.000000 16 H 4.911288 4.427652 4.807551 1.099454 1.776683 17 H 5.041167 4.797277 4.512344 1.094474 1.773456 18 H 3.777734 3.031717 2.605678 2.153699 2.503862 16 17 18 16 H 0.000000 17 H 1.770976 0.000000 18 H 3.074927 2.498953 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.691787 0.044137 -0.321428 2 6 0 0.707778 -0.084018 0.321999 3 8 0 1.305176 -1.347971 0.006102 4 1 0 1.529509 -1.328713 -0.938742 5 6 0 -1.380780 1.371016 0.035000 6 1 0 -2.394425 1.401272 -0.380805 7 1 0 -1.469750 1.485926 1.123512 8 1 0 -0.840248 2.240978 -0.351841 9 1 0 -0.543271 0.021007 -1.414680 10 6 0 -1.579099 -1.147883 0.065287 11 1 0 -2.535990 -1.113046 -0.468487 12 1 0 -1.084298 -2.095325 -0.162433 13 1 0 -1.798065 -1.134936 1.141315 14 6 0 1.668861 1.052113 -0.036715 15 1 0 2.656720 0.844699 0.386696 16 1 0 1.776037 1.143816 -1.127084 17 1 0 1.328864 2.019549 0.345832 18 1 0 0.583677 -0.113647 1.413042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3326987 2.9333868 1.9093104 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0005782990 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000237 0.000305 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22428725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.980107156 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 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 -0.000123307 -0.000034346 0.000072662 2 6 0.000158235 0.000069945 -0.000180371 3 8 -0.000203436 0.000020181 0.000605117 4 1 0.000118003 -0.000113631 -0.000430963 5 6 -0.000014851 0.000022486 -0.000049544 6 1 -0.000002195 -0.000000817 -0.000005352 7 1 0.000017153 0.000009015 0.000000693 8 1 0.000014558 -0.000015704 0.000000070 9 1 -0.000012386 0.000040284 0.000034290 10 6 -0.000008603 -0.000005338 -0.000065493 11 1 0.000010704 -0.000008949 -0.000003700 12 1 0.000007759 -0.000032418 -0.000002048 13 1 0.000014480 0.000018139 0.000004707 14 6 -0.000126078 0.000060352 0.000123447 15 1 0.000023335 0.000014478 -0.000026180 16 1 0.000008009 -0.000035553 0.000027838 17 1 -0.000046507 -0.000003650 0.000010489 18 1 0.000165127 -0.000004474 -0.000115664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605117 RMS 0.000121655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274382 RMS 0.000060690 Search for a local minimum. Step number 2 out of a maximum of 97 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 DE= -2.92D-05 DEPred=-1.78D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 5.0454D-01 1.5451D-01 Trust test= 1.65D+00 RLast= 5.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00276 0.00294 0.00329 0.00371 Eigenvalues --- 0.03382 0.04079 0.04692 0.04842 0.05202 Eigenvalues --- 0.05292 0.05420 0.05459 0.05521 0.05547 Eigenvalues --- 0.05688 0.08083 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.16796 0.17188 0.17590 Eigenvalues --- 0.20285 0.28024 0.28786 0.28940 0.29526 Eigenvalues --- 0.33296 0.33752 0.33882 0.33886 0.33947 Eigenvalues --- 0.34100 0.34125 0.34263 0.34290 0.34335 Eigenvalues --- 0.34485 0.40522 0.53117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.58913272D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01395936 RMS(Int)= 0.00057798 Iteration 2 RMS(Cart)= 0.00054780 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92096 0.00001 0.00023 0.00000 0.00023 2.92119 R2 2.90450 0.00001 -0.00006 0.00009 0.00003 2.90453 R3 2.08538 0.00002 0.00008 0.00011 0.00020 2.08558 R4 2.90169 0.00006 0.00004 0.00054 0.00059 2.90228 R5 2.70848 -0.00002 -0.00005 -0.00009 -0.00014 2.70834 R6 2.89267 0.00016 0.00016 0.00140 0.00156 2.89423 R7 2.07582 -0.00009 0.00001 -0.00079 -0.00078 2.07505 R8 1.83549 0.00003 0.00002 0.00013 0.00015 1.83564 R9 2.07120 0.00001 -0.00005 0.00008 0.00003 2.07123 R10 2.07524 -0.00002 0.00002 -0.00015 -0.00013 2.07511 R11 2.06893 -0.00002 0.00000 -0.00017 -0.00017 2.06876 R12 2.07162 0.00000 -0.00000 0.00003 0.00003 2.07165 R13 2.06520 0.00001 -0.00001 0.00006 0.00005 2.06525 R14 2.07522 -0.00002 0.00001 -0.00018 -0.00017 2.07505 R15 2.06851 -0.00002 0.00003 -0.00022 -0.00019 2.06832 R16 2.07767 -0.00004 0.00003 -0.00034 -0.00031 2.07736 R17 2.06826 0.00004 -0.00001 0.00037 0.00036 2.06861 A1 1.96160 0.00005 -0.00011 0.00142 0.00131 1.96292 A2 1.86376 -0.00005 0.00009 -0.00201 -0.00192 1.86184 A3 1.93267 0.00004 -0.00015 0.00141 0.00126 1.93393 A4 1.88406 -0.00000 -0.00004 -0.00089 -0.00093 1.88313 A5 1.93129 -0.00006 0.00020 -0.00039 -0.00020 1.93109 A6 1.88704 0.00002 0.00001 0.00030 0.00031 1.88735 A7 1.93775 0.00008 -0.00111 0.00273 0.00161 1.93935 A8 1.99260 -0.00003 -0.00346 0.00290 -0.00057 1.99204 A9 1.88956 -0.00001 0.00567 -0.00416 0.00151 1.89107 A10 1.91898 -0.00000 -0.00241 0.00232 -0.00010 1.91888 A11 1.81544 -0.00007 0.00230 -0.00499 -0.00269 1.81275 A12 1.90044 0.00003 -0.00024 0.00028 0.00004 1.90048 A13 1.86835 -0.00010 0.00002 -0.00180 -0.00178 1.86657 A14 1.92883 0.00001 -0.00012 0.00021 0.00009 1.92892 A15 1.93532 -0.00002 -0.00003 -0.00029 -0.00032 1.93501 A16 1.96354 -0.00001 -0.00005 -0.00006 -0.00011 1.96343 A17 1.87362 0.00000 0.00007 0.00003 0.00010 1.87372 A18 1.87614 0.00000 0.00010 0.00004 0.00015 1.87629 A19 1.88292 0.00001 0.00004 0.00008 0.00012 1.88304 A20 1.93596 0.00002 0.00008 0.00037 0.00045 1.93641 A21 1.93788 0.00004 0.00001 0.00064 0.00066 1.93854 A22 1.93140 -0.00001 0.00000 -0.00034 -0.00033 1.93107 A23 1.89789 -0.00002 0.00004 -0.00015 -0.00011 1.89779 A24 1.87830 -0.00000 -0.00006 0.00000 -0.00006 1.87824 A25 1.88039 -0.00002 -0.00008 -0.00058 -0.00066 1.87973 A26 1.91276 -0.00001 0.00001 -0.00044 -0.00043 1.91233 A27 1.93426 -0.00001 0.00012 -0.00035 -0.00023 1.93403 A28 1.95963 0.00002 -0.00006 0.00075 0.00070 1.96033 A29 1.88751 -0.00001 -0.00003 -0.00069 -0.00073 1.88679 A30 1.88877 -0.00000 -0.00003 0.00015 0.00012 1.88889 A31 1.87884 0.00001 -0.00002 0.00055 0.00054 1.87938 D1 3.10933 -0.00003 0.00433 -0.00187 0.00246 3.11180 D2 -0.99275 0.00001 -0.00256 0.00575 0.00320 -0.98955 D3 1.12691 0.00002 -0.00102 0.00499 0.00397 1.13089 D4 -1.11104 -0.00003 0.00428 -0.00342 0.00086 -1.11018 D5 1.07006 0.00000 -0.00261 0.00420 0.00160 1.07165 D6 -3.09347 0.00001 -0.00107 0.00344 0.00237 -3.09109 D7 0.93946 -0.00002 0.00427 -0.00348 0.00079 0.94025 D8 3.12056 0.00002 -0.00262 0.00415 0.00152 3.12209 D9 -1.04296 0.00003 -0.00108 0.00339 0.00230 -1.04066 D10 -3.07603 -0.00003 0.00004 -0.00215 -0.00211 -3.07814 D11 -1.00049 -0.00003 0.00003 -0.00216 -0.00213 -1.00262 D12 1.10996 -0.00003 0.00003 -0.00231 -0.00228 1.10768 D13 1.15636 0.00001 0.00002 0.00005 0.00008 1.15644 D14 -3.05129 0.00001 0.00001 0.00004 0.00006 -3.05123 D15 -0.94084 0.00001 0.00001 -0.00010 -0.00009 -0.94093 D16 -0.90539 0.00002 -0.00008 0.00045 0.00037 -0.90502 D17 1.17014 0.00002 -0.00009 0.00044 0.00035 1.17049 D18 -3.00259 0.00001 -0.00009 0.00029 0.00020 -3.00239 D19 -3.04201 0.00003 0.00087 0.00241 0.00328 -3.03873 D20 -0.92959 0.00004 0.00099 0.00291 0.00390 -0.92569 D21 1.15773 0.00002 0.00089 0.00239 0.00328 1.16101 D22 1.05411 -0.00003 0.00098 -0.00018 0.00080 1.05491 D23 -3.11665 -0.00002 0.00109 0.00033 0.00141 -3.11523 D24 -1.02933 -0.00003 0.00100 -0.00020 0.00080 -1.02853 D25 -1.00582 -0.00000 0.00090 0.00095 0.00185 -1.00397 D26 1.10660 0.00001 0.00102 0.00145 0.00246 1.10907 D27 -3.08927 -0.00000 0.00092 0.00092 0.00185 -3.08742 D28 1.22482 -0.00026 -0.06363 -0.01721 -0.08085 1.14397 D29 -0.99715 -0.00027 -0.05642 -0.02481 -0.08124 -1.07839 D30 -3.02974 -0.00027 -0.05626 -0.02355 -0.07981 -3.10956 D31 -3.05897 -0.00001 0.00446 -0.00039 0.00406 -3.05491 D32 -0.97713 -0.00004 0.00450 -0.00175 0.00275 -0.97438 D33 1.12466 -0.00002 0.00453 -0.00077 0.00375 1.12841 D34 -0.86795 0.00007 -0.00167 0.00736 0.00570 -0.86225 D35 1.21389 0.00004 -0.00162 0.00600 0.00438 1.21827 D36 -2.96751 0.00006 -0.00160 0.00698 0.00539 -2.96212 D37 1.11057 -0.00001 -0.00034 0.00281 0.00247 1.11304 D38 -3.09077 -0.00003 -0.00030 0.00146 0.00116 -3.08962 D39 -0.98899 -0.00001 -0.00027 0.00243 0.00216 -0.98683 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.104464 0.001800 NO RMS Displacement 0.013965 0.001200 NO Predicted change in Energy=-3.359129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000101 0.001292 0.006651 2 6 0 -0.004311 -0.000476 1.552470 3 8 0 1.331148 0.004358 2.072626 4 1 0 1.731151 0.852115 1.817898 5 6 0 -1.417757 -0.046109 -0.584820 6 1 0 -1.375983 -0.108683 -1.678284 7 1 0 -1.961642 -0.930263 -0.226646 8 1 0 -2.008551 0.839028 -0.328011 9 1 0 0.467090 0.950595 -0.307622 10 6 0 0.852797 -1.154236 -0.537776 11 1 0 0.943318 -1.094400 -1.628661 12 1 0 1.854650 -1.142816 -0.101256 13 1 0 0.393845 -2.121795 -0.294993 14 6 0 -0.812607 1.140313 2.177715 15 1 0 -0.693418 1.120708 3.265537 16 1 0 -0.459078 2.115158 1.812836 17 1 0 -1.880590 1.067092 1.948939 18 1 0 -0.416965 -0.958351 1.895901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545826 0.000000 3 O 2.457630 1.433190 0.000000 4 H 2.645950 1.951715 0.971381 0.000000 5 C 1.537012 2.562796 3.823747 4.061463 0.000000 6 H 2.178235 3.511548 4.627165 4.775008 1.096049 7 H 2.184183 2.803730 4.123425 4.581894 1.098102 8 H 2.201927 2.873666 4.196822 4.311667 1.094741 9 H 1.103640 2.141658 2.703246 2.474952 2.150094 10 C 1.535818 2.536716 2.895748 3.216543 2.526969 11 H 2.182761 3.494892 3.880361 4.035885 2.786251 12 H 2.181738 2.737789 2.513131 2.770948 3.485003 13 H 2.180257 2.841064 3.317330 3.885465 2.770266 14 C 2.582902 1.531559 2.428399 2.585195 3.066823 15 H 3.514883 2.160213 2.601565 2.836607 4.087956 16 H 2.818080 2.179566 2.779906 2.528321 3.367327 17 H 2.906099 2.194838 3.385257 3.620506 2.805952 18 H 2.159658 1.098068 2.003481 2.810387 2.826260 6 7 8 9 10 6 H 0.000000 7 H 1.767836 0.000000 8 H 1.766787 1.772813 0.000000 9 H 2.529367 3.072933 2.478237 0.000000 10 C 2.713190 2.840428 3.493482 2.152220 0.000000 11 H 2.520567 3.229765 3.760767 2.480714 1.096268 12 H 3.740780 3.824263 4.347810 2.519976 1.092881 13 H 3.016356 2.640594 3.813013 3.073288 1.098067 14 C 4.092201 3.374688 2.792797 2.801877 3.925865 15 H 5.139909 4.243845 3.836992 3.760743 4.693756 16 H 4.239587 3.961284 2.934723 2.590432 4.235012 17 H 3.846274 2.954517 2.291918 3.258411 4.311550 18 H 3.796900 2.625266 3.272537 3.046496 2.751990 11 12 13 14 15 11 H 0.000000 12 H 1.779279 0.000000 13 H 1.770913 1.769148 0.000000 14 C 4.750338 4.185767 4.267453 0.000000 15 H 5.615940 4.790772 4.936937 1.094508 0.000000 16 H 4.910385 4.430743 4.808553 1.099291 1.776003 17 H 5.044376 4.799898 4.514121 1.094663 1.773607 18 H 3.780399 3.030330 2.609795 2.154145 2.504959 16 17 18 16 H 0.000000 17 H 1.771344 0.000000 18 H 3.074919 2.499486 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690739 0.045107 -0.319748 2 6 0 0.709583 -0.085345 0.321859 3 8 0 1.306606 -1.349362 0.005852 4 1 0 1.461679 -1.357424 -0.953037 5 6 0 -1.377560 1.373778 0.034254 6 1 0 -2.390808 1.405453 -0.382458 7 1 0 -1.467133 1.490019 1.122506 8 1 0 -0.834924 2.242055 -0.353170 9 1 0 -0.541651 0.021156 -1.413010 10 6 0 -1.581246 -1.144750 0.067516 11 1 0 -2.537252 -1.109408 -0.467842 12 1 0 -1.088177 -2.093930 -0.156825 13 1 0 -1.801922 -1.129185 1.143068 14 6 0 1.671396 1.051091 -0.037447 15 1 0 2.660576 0.840217 0.380889 16 1 0 1.774633 1.145358 -1.127812 17 1 0 1.335112 2.018285 0.349510 18 1 0 0.588422 -0.116985 1.412763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3282425 2.9335070 1.9086782 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9717181572 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000308 -0.000660 0.001120 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22428725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.980139173 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 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 0.000046051 -0.000164933 0.000180530 2 6 -0.000219745 0.000001566 0.000118096 3 8 -0.000079828 0.000137926 -0.000141489 4 1 0.000159314 0.000078585 0.000038170 5 6 -0.000004148 0.000003109 0.000046358 6 1 0.000036479 0.000003922 0.000015587 7 1 0.000001561 0.000000897 0.000001274 8 1 0.000011140 -0.000001603 0.000022698 9 1 0.000028706 0.000095962 -0.000111386 10 6 -0.000070141 0.000039608 0.000010262 11 1 -0.000000983 0.000030330 0.000029966 12 1 0.000039020 -0.000049811 -0.000009039 13 1 0.000009195 0.000007594 0.000027961 14 6 0.000079701 0.000075921 -0.000043292 15 1 0.000061899 -0.000039647 -0.000044132 16 1 0.000007749 0.000004045 0.000041551 17 1 0.000021524 -0.000078699 -0.000038209 18 1 -0.000127493 -0.000144772 -0.000144907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219745 RMS 0.000078449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242721 RMS 0.000063675 Search for a local minimum. Step number 3 out of a maximum of 97 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= -3.20D-05 DEPred=-3.36D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2196D-01 Trust test= 9.53D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00275 0.00294 0.00338 0.00374 Eigenvalues --- 0.03374 0.04078 0.04698 0.04849 0.05207 Eigenvalues --- 0.05293 0.05416 0.05453 0.05522 0.05547 Eigenvalues --- 0.05693 0.08168 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.16214 0.16829 0.17235 0.17594 Eigenvalues --- 0.20435 0.28103 0.28792 0.28943 0.29583 Eigenvalues --- 0.33316 0.33753 0.33886 0.33887 0.33975 Eigenvalues --- 0.34102 0.34126 0.34263 0.34292 0.34336 Eigenvalues --- 0.34487 0.40525 0.53136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.55603644D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83001 0.60239 -0.43240 Iteration 1 RMS(Cart)= 0.00201699 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92119 -0.00021 0.00001 -0.00061 -0.00060 2.92059 R2 2.90453 -0.00008 -0.00002 -0.00019 -0.00021 2.90432 R3 2.08558 0.00013 -0.00002 0.00032 0.00030 2.08588 R4 2.90228 -0.00005 -0.00009 -0.00006 -0.00015 2.90213 R5 2.70834 0.00004 0.00001 0.00006 0.00007 2.70841 R6 2.89423 -0.00015 -0.00023 -0.00018 -0.00041 2.89382 R7 2.07505 0.00013 0.00013 0.00017 0.00030 2.07535 R8 1.83564 0.00012 -0.00002 0.00020 0.00018 1.83583 R9 2.07123 -0.00001 -0.00002 -0.00001 -0.00003 2.07120 R10 2.07511 -0.00000 0.00003 -0.00003 -0.00000 2.07511 R11 2.06876 -0.00000 0.00003 -0.00003 -0.00001 2.06875 R12 2.07165 -0.00003 -0.00001 -0.00006 -0.00007 2.07158 R13 2.06525 0.00003 -0.00001 0.00008 0.00007 2.06532 R14 2.07505 -0.00000 0.00003 -0.00004 -0.00001 2.07503 R15 2.06832 -0.00004 0.00004 -0.00012 -0.00009 2.06824 R16 2.07736 -0.00001 0.00006 -0.00008 -0.00002 2.07734 R17 2.06861 -0.00001 -0.00006 0.00005 -0.00001 2.06860 A1 1.96292 -0.00006 -0.00025 -0.00020 -0.00044 1.96247 A2 1.86184 0.00006 0.00035 0.00034 0.00069 1.86252 A3 1.93393 -0.00000 -0.00025 0.00016 -0.00009 1.93385 A4 1.88313 -0.00002 0.00015 -0.00035 -0.00020 1.88292 A5 1.93109 0.00004 0.00008 -0.00013 -0.00005 1.93104 A6 1.88735 -0.00001 -0.00005 0.00020 0.00015 1.88751 A7 1.93935 -0.00007 -0.00051 0.00003 -0.00049 1.93886 A8 1.99204 0.00013 -0.00065 0.00089 0.00024 1.99227 A9 1.89107 -0.00013 0.00097 -0.00209 -0.00112 1.88995 A10 1.91888 -0.00008 -0.00051 0.00019 -0.00031 1.91856 A11 1.81275 0.00012 0.00095 0.00031 0.00126 1.81401 A12 1.90048 0.00003 -0.00006 0.00059 0.00054 1.90102 A13 1.86657 0.00024 0.00031 0.00089 0.00119 1.86776 A14 1.92892 -0.00005 -0.00004 -0.00021 -0.00025 1.92866 A15 1.93501 0.00001 0.00005 0.00002 0.00007 1.93507 A16 1.96343 -0.00002 0.00001 -0.00011 -0.00010 1.96333 A17 1.87372 0.00002 -0.00000 0.00011 0.00011 1.87384 A18 1.87629 0.00003 -0.00000 0.00015 0.00015 1.87643 A19 1.88304 0.00001 -0.00001 0.00005 0.00004 1.88308 A20 1.93641 -0.00004 -0.00006 -0.00015 -0.00021 1.93620 A21 1.93854 0.00008 -0.00011 0.00053 0.00042 1.93896 A22 1.93107 -0.00002 0.00006 -0.00017 -0.00011 1.93096 A23 1.89779 -0.00002 0.00003 -0.00010 -0.00007 1.89771 A24 1.87824 0.00003 -0.00000 0.00017 0.00016 1.87840 A25 1.87973 -0.00004 0.00009 -0.00028 -0.00019 1.87954 A26 1.91233 -0.00010 0.00008 -0.00064 -0.00057 1.91176 A27 1.93403 0.00007 0.00007 0.00035 0.00042 1.93445 A28 1.96033 -0.00011 -0.00013 -0.00040 -0.00053 1.95980 A29 1.88679 0.00001 0.00012 -0.00014 -0.00002 1.88677 A30 1.88889 0.00009 -0.00003 0.00035 0.00032 1.88922 A31 1.87938 0.00005 -0.00010 0.00050 0.00041 1.87979 D1 3.11180 0.00005 0.00052 0.00256 0.00307 3.11487 D2 -0.98955 -0.00001 -0.00110 0.00354 0.00244 -0.98711 D3 1.13089 0.00002 -0.00090 0.00336 0.00246 1.13335 D4 -1.11018 0.00002 0.00078 0.00223 0.00301 -1.10717 D5 1.07165 -0.00003 -0.00084 0.00321 0.00237 1.07403 D6 -3.09109 -0.00000 -0.00063 0.00303 0.00240 -3.08870 D7 0.94025 0.00004 0.00079 0.00276 0.00354 0.94380 D8 3.12209 -0.00002 -0.00083 0.00373 0.00291 3.12500 D9 -1.04066 0.00001 -0.00063 0.00356 0.00293 -1.03773 D10 -3.07814 0.00001 0.00037 -0.00117 -0.00080 -3.07894 D11 -1.00262 0.00001 0.00037 -0.00115 -0.00078 -1.00341 D12 1.10768 0.00001 0.00039 -0.00115 -0.00075 1.10693 D13 1.15644 -0.00001 -0.00001 -0.00125 -0.00126 1.15518 D14 -3.05123 -0.00001 -0.00001 -0.00123 -0.00124 -3.05247 D15 -0.94093 -0.00001 0.00002 -0.00122 -0.00121 -0.94214 D16 -0.90502 -0.00001 -0.00008 -0.00121 -0.00129 -0.90632 D17 1.17049 -0.00001 -0.00008 -0.00119 -0.00127 1.16922 D18 -3.00239 -0.00001 -0.00005 -0.00119 -0.00124 -3.00363 D19 -3.03873 -0.00004 -0.00037 -0.00004 -0.00041 -3.03914 D20 -0.92569 -0.00003 -0.00045 0.00008 -0.00037 -0.92606 D21 1.16101 -0.00004 -0.00036 -0.00004 -0.00041 1.16060 D22 1.05491 0.00002 0.00007 0.00020 0.00027 1.05518 D23 -3.11523 0.00002 -0.00001 0.00032 0.00031 -3.11492 D24 -1.02853 0.00002 0.00008 0.00019 0.00027 -1.02826 D25 -1.00397 0.00002 -0.00012 0.00058 0.00046 -1.00352 D26 1.10907 0.00002 -0.00020 0.00070 0.00050 1.10957 D27 -3.08742 0.00002 -0.00011 0.00057 0.00046 -3.08696 D28 1.14397 0.00007 -0.00001 0.00150 0.00149 1.14546 D29 -1.07839 0.00001 0.00161 0.00018 0.00179 -1.07660 D30 -3.10956 -0.00005 0.00140 -0.00076 0.00064 -3.10891 D31 -3.05491 -0.00001 0.00027 -0.00045 -0.00017 -3.05508 D32 -0.97438 -0.00002 0.00051 -0.00080 -0.00030 -0.97468 D33 1.12841 0.00002 0.00034 -0.00018 0.00016 1.12856 D34 -0.86225 -0.00006 -0.00133 0.00043 -0.00090 -0.86315 D35 1.21827 -0.00007 -0.00110 0.00007 -0.00102 1.21725 D36 -2.96212 -0.00004 -0.00126 0.00069 -0.00057 -2.96269 D37 1.11304 0.00005 -0.00049 0.00121 0.00072 1.11376 D38 -3.08962 0.00004 -0.00026 0.00086 0.00060 -3.08902 D39 -0.98683 0.00008 -0.00043 0.00147 0.00105 -0.98578 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008026 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-1.245761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000959 0.001296 0.006619 2 6 0 -0.003585 -0.000233 1.552118 3 8 0 1.332105 0.007466 2.071750 4 1 0 1.730805 0.856362 1.818406 5 6 0 -1.417055 -0.044792 -0.584294 6 1 0 -1.375468 -0.106761 -1.677783 7 1 0 -1.961472 -0.928747 -0.226445 8 1 0 -2.007042 0.840663 -0.326738 9 1 0 0.468829 0.950059 -0.308529 10 6 0 0.851996 -1.155540 -0.537407 11 1 0 0.942274 -1.096124 -1.628299 12 1 0 1.854069 -1.145639 -0.101258 13 1 0 0.391720 -2.122322 -0.294059 14 6 0 -0.813385 1.139204 2.177354 15 1 0 -0.693887 1.119131 3.265088 16 1 0 -0.461406 2.114788 1.812986 17 1 0 -1.881187 1.063876 1.948453 18 1 0 -0.415069 -0.959153 1.894543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545507 0.000000 3 O 2.456981 1.433229 0.000000 4 H 2.646900 1.952632 0.971478 0.000000 5 C 1.536902 2.562058 3.822981 4.061290 0.000000 6 H 2.177944 3.510794 4.626338 4.774922 1.096033 7 H 2.184133 2.803346 4.123815 4.582679 1.098099 8 H 2.201757 2.872463 4.194862 4.309686 1.094738 9 H 1.103799 2.142017 2.701751 2.474918 2.149961 10 C 1.535740 2.536311 2.896686 3.220235 2.526767 11 H 2.182512 3.494379 3.880753 4.039030 2.785979 12 H 2.181997 2.737971 2.514769 2.776385 3.485031 13 H 2.180103 2.840404 3.319242 3.889500 2.769843 14 C 2.582650 1.531342 2.427984 2.584907 3.064794 15 H 3.514255 2.159573 2.600864 2.835677 4.086005 16 H 2.818438 2.179670 2.779288 2.527736 3.365116 17 H 2.905559 2.194264 3.384737 3.620284 2.803458 18 H 2.158656 1.098226 2.004588 2.811880 2.825715 6 7 8 9 10 6 H 0.000000 7 H 1.767893 0.000000 8 H 1.766867 1.772836 0.000000 9 H 2.528469 3.072949 2.478353 0.000000 10 C 2.713299 2.839671 3.493323 2.152382 0.000000 11 H 2.520559 3.228770 3.760807 2.480485 1.096233 12 H 3.740937 3.823751 4.347920 2.520674 1.092921 13 H 3.016643 2.639452 3.812401 3.073382 1.098061 14 C 4.090287 3.372354 2.790057 2.803473 3.925464 15 H 5.138029 4.241625 3.834467 3.761813 4.692851 16 H 4.237483 3.958861 2.931008 2.592828 4.236085 17 H 3.843922 2.950792 2.289577 3.260291 4.309942 18 H 3.796110 2.625048 3.272278 3.046291 2.749255 11 12 13 14 15 11 H 0.000000 12 H 1.779235 0.000000 13 H 1.770986 1.769053 0.000000 14 C 4.749950 4.186632 4.265876 0.000000 15 H 5.615124 4.790986 4.934884 1.094463 0.000000 16 H 4.911488 4.433524 4.808384 1.099280 1.775945 17 H 5.042885 4.799522 4.510745 1.094655 1.773771 18 H 3.777772 3.027703 2.606501 2.154469 2.505074 16 17 18 16 H 0.000000 17 H 1.771594 0.000000 18 H 3.075371 2.499010 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690617 0.044505 -0.319965 2 6 0 0.709214 -0.085988 0.321934 3 8 0 1.306649 -1.349341 0.003883 4 1 0 1.463684 -1.356229 -0.954794 5 6 0 -1.376081 1.374135 0.032584 6 1 0 -2.388952 1.406443 -0.384954 7 1 0 -1.466287 1.491336 1.120678 8 1 0 -0.832117 2.241428 -0.355174 9 1 0 -0.542058 0.019223 -1.413429 10 6 0 -1.582009 -1.143960 0.069223 11 1 0 -2.538002 -1.108397 -0.466070 12 1 0 -1.090122 -2.094149 -0.153634 13 1 0 -1.802374 -1.126520 1.144804 14 6 0 1.670850 1.050847 -0.035659 15 1 0 2.659555 0.839301 0.383341 16 1 0 1.775156 1.146408 -1.125799 17 1 0 1.333788 2.017288 0.352480 18 1 0 0.586397 -0.118646 1.412783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3289662 2.9343806 1.9092852 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9949501081 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000022 0.000066 0.000148 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=22428725. 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) = -272.980140173 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 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 0.000016599 -0.000068151 0.000064641 2 6 -0.000006761 0.000151518 -0.000004297 3 8 -0.000015291 -0.000042987 -0.000014133 4 1 -0.000020778 -0.000006014 -0.000006378 5 6 -0.000016029 -0.000000658 -0.000035423 6 1 -0.000001167 -0.000005282 0.000000133 7 1 -0.000005483 -0.000001643 -0.000000175 8 1 0.000009566 -0.000007704 -0.000005241 9 1 0.000001162 0.000014301 -0.000032911 10 6 -0.000021439 0.000029338 -0.000000589 11 1 0.000009157 0.000000461 0.000004902 12 1 0.000016776 -0.000002333 0.000000661 13 1 -0.000004444 -0.000001075 0.000007024 14 6 -0.000005796 0.000004606 0.000021089 15 1 0.000021799 -0.000005425 -0.000004547 16 1 0.000004046 -0.000015874 0.000008569 17 1 0.000012015 -0.000013444 0.000009987 18 1 0.000006069 -0.000029634 -0.000013313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151518 RMS 0.000028094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114493 RMS 0.000022245 Search for a local minimum. Step number 4 out of a maximum of 97 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= -1.00D-06 DEPred=-1.25D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 7.0965D-01 3.0337D-02 Trust test= 8.03D-01 RLast= 1.01D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00260 0.00284 0.00296 0.00342 0.00377 Eigenvalues --- 0.03366 0.04085 0.04608 0.04846 0.05290 Eigenvalues --- 0.05364 0.05449 0.05523 0.05538 0.05611 Eigenvalues --- 0.06033 0.07726 0.15061 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16221 0.17115 0.17487 0.18216 Eigenvalues --- 0.20194 0.28255 0.28905 0.29154 0.29723 Eigenvalues --- 0.33175 0.33714 0.33886 0.33898 0.33951 Eigenvalues --- 0.34097 0.34129 0.34281 0.34307 0.34346 Eigenvalues --- 0.34484 0.40836 0.53409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.71852420D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45226 0.48288 0.21764 -0.15278 Iteration 1 RMS(Cart)= 0.00142071 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92059 -0.00000 0.00033 -0.00045 -0.00012 2.92046 R2 2.90432 0.00003 0.00011 -0.00007 0.00003 2.90436 R3 2.08588 0.00002 -0.00017 0.00028 0.00011 2.08599 R4 2.90213 -0.00002 0.00005 -0.00015 -0.00010 2.90203 R5 2.70841 -0.00004 -0.00003 -0.00004 -0.00007 2.70834 R6 2.89382 -0.00002 0.00014 -0.00030 -0.00016 2.89366 R7 2.07535 0.00002 -0.00011 0.00023 0.00011 2.07546 R8 1.83583 -0.00001 -0.00011 0.00012 0.00001 1.83584 R9 2.07120 0.00000 0.00001 -0.00002 -0.00001 2.07120 R10 2.07511 0.00000 0.00001 -0.00000 0.00001 2.07512 R11 2.06875 -0.00001 0.00001 -0.00004 -0.00003 2.06872 R12 2.07158 -0.00000 0.00003 -0.00006 -0.00002 2.07156 R13 2.06532 0.00002 -0.00004 0.00010 0.00005 2.06537 R14 2.07503 0.00000 0.00002 -0.00001 0.00001 2.07504 R15 2.06824 -0.00000 0.00006 -0.00008 -0.00002 2.06822 R16 2.07734 -0.00002 0.00003 -0.00007 -0.00004 2.07730 R17 2.06860 -0.00001 -0.00002 -0.00002 -0.00004 2.06856 A1 1.96247 0.00005 0.00015 0.00006 0.00021 1.96268 A2 1.86252 0.00001 -0.00024 0.00058 0.00033 1.86286 A3 1.93385 -0.00004 -0.00004 -0.00018 -0.00023 1.93362 A4 1.88292 -0.00002 0.00017 -0.00027 -0.00011 1.88282 A5 1.93104 -0.00001 0.00006 -0.00013 -0.00007 1.93096 A6 1.88751 0.00001 -0.00010 -0.00003 -0.00014 1.88737 A7 1.93886 -0.00005 0.00008 -0.00039 -0.00031 1.93855 A8 1.99227 0.00011 -0.00036 0.00096 0.00060 1.99287 A9 1.88995 -0.00004 0.00095 -0.00138 -0.00043 1.88952 A10 1.91856 -0.00002 -0.00001 -0.00005 -0.00006 1.91850 A11 1.81401 0.00001 -0.00034 0.00034 0.00000 1.81401 A12 1.90102 -0.00002 -0.00031 0.00046 0.00014 1.90116 A13 1.86776 -0.00003 -0.00054 0.00061 0.00007 1.86783 A14 1.92866 -0.00000 0.00012 -0.00019 -0.00007 1.92860 A15 1.93507 0.00001 -0.00002 0.00008 0.00006 1.93513 A16 1.96333 -0.00000 0.00006 -0.00009 -0.00004 1.96329 A17 1.87384 -0.00000 -0.00006 0.00006 -0.00000 1.87383 A18 1.87643 0.00000 -0.00008 0.00011 0.00002 1.87646 A19 1.88308 -0.00000 -0.00003 0.00005 0.00002 1.88311 A20 1.93620 0.00001 0.00009 -0.00009 0.00000 1.93620 A21 1.93896 0.00001 -0.00027 0.00036 0.00009 1.93905 A22 1.93096 -0.00001 0.00008 -0.00014 -0.00006 1.93090 A23 1.89771 -0.00001 0.00005 -0.00012 -0.00007 1.89764 A24 1.87840 0.00000 -0.00009 0.00017 0.00008 1.87848 A25 1.87954 0.00000 0.00014 -0.00018 -0.00004 1.87950 A26 1.91176 -0.00003 0.00034 -0.00062 -0.00028 1.91148 A27 1.93445 -0.00000 -0.00021 0.00030 0.00009 1.93455 A28 1.95980 -0.00000 0.00024 -0.00034 -0.00010 1.95970 A29 1.88677 0.00001 0.00006 -0.00009 -0.00003 1.88674 A30 1.88922 0.00001 -0.00019 0.00030 0.00011 1.88933 A31 1.87979 0.00001 -0.00026 0.00047 0.00021 1.88000 D1 3.11487 -0.00003 -0.00151 -0.00087 -0.00238 3.11249 D2 -0.98711 -0.00001 -0.00174 -0.00051 -0.00225 -0.98936 D3 1.13335 0.00001 -0.00168 -0.00029 -0.00198 1.13137 D4 -1.10717 -0.00002 -0.00138 -0.00081 -0.00218 -1.10936 D5 1.07403 -0.00000 -0.00160 -0.00045 -0.00205 1.07198 D6 -3.08870 0.00002 -0.00155 -0.00023 -0.00178 -3.09048 D7 0.94380 -0.00003 -0.00167 -0.00061 -0.00227 0.94152 D8 3.12500 -0.00001 -0.00189 -0.00025 -0.00214 3.12286 D9 -1.03773 0.00001 -0.00184 -0.00003 -0.00187 -1.03960 D10 -3.07894 0.00002 0.00058 0.00004 0.00062 -3.07832 D11 -1.00341 0.00002 0.00057 0.00004 0.00061 -1.00280 D12 1.10693 0.00002 0.00056 0.00010 0.00066 1.10759 D13 1.15518 -0.00001 0.00069 -0.00053 0.00015 1.15534 D14 -3.05247 -0.00001 0.00068 -0.00053 0.00015 -3.05233 D15 -0.94214 -0.00001 0.00067 -0.00047 0.00019 -0.94194 D16 -0.90632 -0.00000 0.00068 -0.00025 0.00042 -0.90589 D17 1.16922 -0.00000 0.00067 -0.00025 0.00041 1.16963 D18 -3.00363 -0.00000 0.00066 -0.00020 0.00046 -3.00317 D19 -3.03914 0.00002 0.00008 0.00009 0.00017 -3.03898 D20 -0.92606 0.00001 0.00002 0.00012 0.00014 -0.92592 D21 1.16060 0.00001 0.00008 0.00003 0.00011 1.16071 D22 1.05518 -0.00001 -0.00013 0.00024 0.00011 1.05529 D23 -3.11492 -0.00002 -0.00018 0.00027 0.00009 -3.11483 D24 -1.02826 -0.00002 -0.00013 0.00018 0.00005 -1.02821 D25 -1.00352 0.00001 -0.00030 0.00066 0.00036 -1.00316 D26 1.10957 0.00000 -0.00036 0.00069 0.00034 1.10990 D27 -3.08696 0.00000 -0.00030 0.00060 0.00030 -3.08666 D28 1.14546 0.00005 -0.00043 0.00086 0.00042 1.14588 D29 -1.07660 -0.00004 -0.00002 -0.00006 -0.00008 -1.07668 D30 -3.10891 -0.00001 0.00053 -0.00075 -0.00022 -3.10913 D31 -3.05508 0.00001 0.00017 0.00070 0.00087 -3.05422 D32 -0.97468 0.00000 0.00033 0.00038 0.00071 -0.97397 D33 1.12856 0.00001 0.00002 0.00096 0.00098 1.12954 D34 -0.86315 0.00001 -0.00000 0.00086 0.00086 -0.86229 D35 1.21725 -0.00000 0.00015 0.00055 0.00070 1.21795 D36 -2.96269 0.00001 -0.00016 0.00113 0.00097 -2.96172 D37 1.11376 -0.00000 -0.00058 0.00149 0.00091 1.11467 D38 -3.08902 -0.00001 -0.00042 0.00118 0.00075 -3.08827 D39 -0.98578 0.00000 -0.00074 0.00176 0.00102 -0.98475 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004242 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-2.331059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000293 0.001561 0.006523 2 6 0 -0.004514 -0.000068 1.551957 3 8 0 1.331224 0.005639 2.071386 4 1 0 1.731063 0.854117 1.818406 5 6 0 -1.417470 -0.045789 -0.584943 6 1 0 -1.375328 -0.108276 -1.678379 7 1 0 -1.961479 -0.929926 -0.226910 8 1 0 -2.008111 0.839412 -0.328084 9 1 0 0.467512 0.950638 -0.308855 10 6 0 0.852402 -1.154610 -0.537085 11 1 0 0.943106 -1.095160 -1.627928 12 1 0 1.854338 -1.144011 -0.100567 13 1 0 0.392725 -2.121704 -0.293822 14 6 0 -0.812645 1.140030 2.177937 15 1 0 -0.692090 1.119487 3.265536 16 1 0 -0.459989 2.115344 1.813566 17 1 0 -1.880686 1.065612 1.949949 18 1 0 -0.417152 -0.958763 1.893818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545443 0.000000 3 O 2.456635 1.433191 0.000000 4 H 2.646760 1.952654 0.971486 0.000000 5 C 1.536920 2.562201 3.822832 4.061918 0.000000 6 H 2.177909 3.510827 4.625920 4.775287 1.096030 7 H 2.184195 2.803340 4.123026 4.582685 1.098104 8 H 2.201736 2.872922 4.195687 4.311503 1.094721 9 H 1.103859 2.142259 2.702696 2.476109 2.149942 10 C 1.535686 2.536015 2.894749 3.217976 2.526676 11 H 2.182458 3.494120 3.879087 4.037050 2.785914 12 H 2.182038 2.737658 2.512513 2.773116 3.485030 13 H 2.180015 2.840077 3.316712 3.886923 2.769653 14 C 2.583025 1.531258 2.427832 2.584852 3.066837 15 H 3.514302 2.159286 2.600087 2.834833 4.087815 16 H 2.818748 2.179648 2.779527 2.528127 3.367508 17 H 2.906405 2.194104 3.384473 3.620327 2.806325 18 H 2.158325 1.098287 2.004600 2.811948 2.824609 6 7 8 9 10 6 H 0.000000 7 H 1.767893 0.000000 8 H 1.766868 1.772842 0.000000 9 H 2.528429 3.072985 2.478195 0.000000 10 C 2.712958 2.839827 3.493185 2.152278 0.000000 11 H 2.520242 3.229051 3.760565 2.480208 1.096220 12 H 3.740719 3.823906 4.347901 2.520758 1.092949 13 H 3.016107 2.639525 3.812269 3.073289 1.098066 14 C 4.092194 3.374585 2.792786 2.803356 3.925443 15 H 5.139699 4.243656 3.837246 3.761576 4.692217 16 H 4.239812 3.961272 2.934510 2.592579 4.235626 17 H 3.846838 2.954219 2.292779 3.260284 4.310974 18 H 3.794999 2.623598 3.271305 3.046344 2.749439 11 12 13 14 15 11 H 0.000000 12 H 1.779202 0.000000 13 H 1.771031 1.769051 0.000000 14 C 4.750089 4.185836 4.266312 0.000000 15 H 5.614670 4.789402 4.934691 1.094453 0.000000 16 H 4.911200 4.432088 4.808407 1.099259 1.775900 17 H 5.044199 4.799735 4.512415 1.094637 1.773819 18 H 3.777778 3.028458 2.606550 2.154546 2.505259 16 17 18 16 H 0.000000 17 H 1.771700 0.000000 18 H 3.075452 2.498635 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690583 0.045030 -0.320037 2 6 0 0.709227 -0.085143 0.321820 3 8 0 1.305794 -1.349188 0.005064 4 1 0 1.462965 -1.357175 -0.953590 5 6 0 -1.377182 1.373839 0.033477 6 1 0 -2.390226 1.405342 -0.383694 7 1 0 -1.467129 1.490433 1.121662 8 1 0 -0.834187 2.241814 -0.354067 9 1 0 -0.542305 0.020642 -1.413619 10 6 0 -1.581007 -1.144361 0.068328 11 1 0 -2.536977 -1.109244 -0.467009 12 1 0 -1.088410 -2.094084 -0.155078 13 1 0 -1.801382 -1.127748 1.143924 14 6 0 1.671760 1.050540 -0.036654 15 1 0 2.660330 0.837939 0.382102 16 1 0 1.775854 1.145525 -1.126843 17 1 0 1.335795 2.017387 0.351374 18 1 0 0.586035 -0.116760 1.412718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3295658 2.9342876 1.9093366 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9999130647 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000011 -0.000012 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=22428725. 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) = -272.980140248 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0097 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 0.000015092 -0.000004719 -0.000002023 2 6 0.000033704 0.000052135 -0.000026773 3 8 0.000023260 -0.000016123 0.000050994 4 1 -0.000027914 -0.000009279 -0.000005919 5 6 -0.000005467 0.000002454 -0.000004241 6 1 -0.000006988 0.000001789 0.000000237 7 1 0.000000642 0.000000102 0.000000583 8 1 -0.000006947 0.000008811 0.000013329 9 1 -0.000010619 -0.000006473 0.000000710 10 6 0.000010937 -0.000009868 -0.000012485 11 1 -0.000004494 -0.000003888 -0.000005851 12 1 -0.000013690 -0.000003256 -0.000008786 13 1 0.000002418 -0.000005275 -0.000000117 14 6 -0.000013039 -0.000012627 -0.000005163 15 1 -0.000001678 -0.000001511 0.000004125 16 1 -0.000000713 -0.000009054 -0.000002479 17 1 -0.000010539 0.000006739 -0.000005956 18 1 0.000016032 0.000010045 0.000009814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052135 RMS 0.000014629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054737 RMS 0.000015137 Search for a local minimum. Step number 5 out of a maximum of 97 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= -7.48D-08 DEPred=-2.33D-07 R= 3.21D-01 Trust test= 3.21D-01 RLast= 7.11D-03 DXMaxT set to 4.22D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00269 0.00287 0.00308 0.00368 0.00432 Eigenvalues --- 0.03311 0.03990 0.04514 0.04998 0.05301 Eigenvalues --- 0.05425 0.05460 0.05526 0.05551 0.05625 Eigenvalues --- 0.06047 0.07819 0.14819 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16022 0.16979 0.17262 0.17812 0.18569 Eigenvalues --- 0.23371 0.28194 0.29054 0.29313 0.29614 Eigenvalues --- 0.33108 0.33674 0.33886 0.33898 0.34022 Eigenvalues --- 0.34111 0.34139 0.34294 0.34315 0.34389 Eigenvalues --- 0.34695 0.40936 0.53536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.66917574D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62280 0.48691 -0.07477 -0.12763 0.09268 Iteration 1 RMS(Cart)= 0.00078329 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92046 0.00002 -0.00002 0.00008 0.00006 2.92052 R2 2.90436 0.00001 -0.00003 0.00007 0.00004 2.90440 R3 2.08599 -0.00001 -0.00001 -0.00001 -0.00002 2.08597 R4 2.90203 0.00002 0.00004 -0.00000 0.00004 2.90206 R5 2.70834 0.00001 0.00003 -0.00003 0.00000 2.70834 R6 2.89366 -0.00000 0.00006 -0.00007 -0.00001 2.89365 R7 2.07546 -0.00001 -0.00004 0.00002 -0.00002 2.07545 R8 1.83584 -0.00002 0.00002 -0.00005 -0.00003 1.83581 R9 2.07120 0.00000 0.00000 -0.00000 0.00000 2.07120 R10 2.07512 -0.00000 -0.00001 0.00001 0.00000 2.07512 R11 2.06872 0.00001 0.00000 0.00001 0.00002 2.06874 R12 2.07156 0.00000 0.00000 0.00001 0.00001 2.07156 R13 2.06537 -0.00002 -0.00001 -0.00001 -0.00002 2.06535 R14 2.07504 0.00000 -0.00001 0.00002 0.00001 2.07505 R15 2.06822 0.00000 -0.00001 0.00002 0.00001 2.06822 R16 2.07730 -0.00001 0.00000 -0.00002 -0.00002 2.07728 R17 2.06856 0.00001 0.00002 -0.00001 0.00001 2.06858 A1 1.96268 -0.00004 -0.00008 -0.00002 -0.00010 1.96259 A2 1.86286 -0.00000 -0.00012 0.00013 0.00001 1.86287 A3 1.93362 0.00004 0.00013 -0.00000 0.00013 1.93374 A4 1.88282 0.00000 -0.00001 -0.00007 -0.00008 1.88274 A5 1.93096 -0.00000 0.00000 -0.00000 0.00000 1.93096 A6 1.88737 -0.00001 0.00008 -0.00004 0.00004 1.88741 A7 1.93855 0.00005 0.00017 0.00005 0.00022 1.93878 A8 1.99287 -0.00005 -0.00006 0.00003 -0.00003 1.99284 A9 1.88952 0.00001 -0.00017 0.00016 -0.00001 1.88951 A10 1.91850 0.00000 0.00010 -0.00003 0.00007 1.91857 A11 1.81401 -0.00002 -0.00006 -0.00009 -0.00015 1.81387 A12 1.90116 0.00001 0.00002 -0.00014 -0.00013 1.90103 A13 1.86783 -0.00004 0.00004 -0.00024 -0.00020 1.86763 A14 1.92860 0.00001 0.00001 0.00005 0.00005 1.92865 A15 1.93513 -0.00000 -0.00002 0.00002 -0.00001 1.93513 A16 1.96329 -0.00001 0.00000 -0.00004 -0.00004 1.96326 A17 1.87383 -0.00000 0.00001 -0.00002 -0.00000 1.87383 A18 1.87646 0.00000 0.00001 0.00000 0.00001 1.87647 A19 1.88311 0.00000 -0.00000 -0.00002 -0.00002 1.88309 A20 1.93620 -0.00000 -0.00001 0.00002 0.00001 1.93621 A21 1.93905 0.00000 0.00003 -0.00003 0.00000 1.93905 A22 1.93090 0.00000 -0.00000 0.00001 0.00001 1.93091 A23 1.89764 -0.00000 0.00001 -0.00001 -0.00000 1.89764 A24 1.87848 -0.00000 -0.00001 -0.00001 -0.00002 1.87846 A25 1.87950 -0.00000 -0.00002 0.00002 -0.00001 1.87949 A26 1.91148 0.00000 0.00003 -0.00001 0.00001 1.91150 A27 1.93455 -0.00001 -0.00000 -0.00004 -0.00005 1.93450 A28 1.95970 0.00001 0.00001 0.00002 0.00003 1.95973 A29 1.88674 0.00000 -0.00001 0.00003 0.00002 1.88676 A30 1.88933 -0.00000 -0.00000 0.00001 0.00001 1.88933 A31 1.88000 -0.00000 -0.00002 -0.00001 -0.00002 1.87998 D1 3.11249 0.00001 0.00112 0.00000 0.00112 3.11361 D2 -0.98936 0.00002 0.00135 0.00003 0.00138 -0.98799 D3 1.13137 0.00000 0.00120 -0.00002 0.00119 1.13256 D4 -1.10936 -0.00000 0.00099 -0.00001 0.00098 -1.10838 D5 1.07198 0.00001 0.00121 0.00002 0.00123 1.07321 D6 -3.09048 -0.00001 0.00107 -0.00002 0.00104 -3.08943 D7 0.94152 0.00001 0.00108 0.00002 0.00110 0.94262 D8 3.12286 0.00002 0.00130 0.00005 0.00135 3.12421 D9 -1.03960 0.00000 0.00116 0.00000 0.00116 -1.03843 D10 -3.07832 -0.00002 -0.00040 -0.00000 -0.00040 -3.07872 D11 -1.00280 -0.00001 -0.00039 0.00002 -0.00037 -1.00317 D12 1.10759 -0.00002 -0.00041 -0.00001 -0.00042 1.10716 D13 1.15534 0.00000 -0.00019 -0.00011 -0.00031 1.15503 D14 -3.05233 0.00001 -0.00019 -0.00009 -0.00028 -3.05260 D15 -0.94194 0.00000 -0.00021 -0.00012 -0.00033 -0.94227 D16 -0.90589 0.00001 -0.00028 -0.00002 -0.00030 -0.90620 D17 1.16963 0.00001 -0.00028 0.00000 -0.00028 1.16935 D18 -3.00317 0.00000 -0.00030 -0.00003 -0.00033 -3.00350 D19 -3.03898 -0.00002 -0.00003 -0.00025 -0.00029 -3.03926 D20 -0.92592 -0.00001 -0.00000 -0.00027 -0.00028 -0.92619 D21 1.16071 -0.00001 -0.00001 -0.00026 -0.00028 1.16043 D22 1.05529 0.00001 -0.00003 -0.00022 -0.00025 1.05504 D23 -3.11483 0.00001 0.00000 -0.00025 -0.00024 -3.11508 D24 -1.02821 0.00001 -0.00001 -0.00024 -0.00024 -1.02845 D25 -1.00316 0.00000 -0.00006 -0.00012 -0.00018 -1.00334 D26 1.10990 0.00000 -0.00003 -0.00014 -0.00017 1.10973 D27 -3.08666 0.00000 -0.00004 -0.00013 -0.00017 -3.08683 D28 1.14588 -0.00001 0.00013 -0.00004 0.00009 1.14597 D29 -1.07668 0.00001 0.00000 -0.00010 -0.00009 -1.07678 D30 -3.10913 0.00001 -0.00003 0.00013 0.00010 -3.10904 D31 -3.05422 -0.00002 -0.00041 0.00011 -0.00030 -3.05452 D32 -0.97397 -0.00002 -0.00041 0.00011 -0.00030 -0.97427 D33 1.12954 -0.00002 -0.00043 0.00009 -0.00034 1.12920 D34 -0.86229 0.00002 -0.00015 0.00018 0.00003 -0.86226 D35 1.21795 0.00002 -0.00015 0.00018 0.00003 1.21799 D36 -2.96172 0.00002 -0.00017 0.00016 -0.00001 -2.96173 D37 1.11467 -0.00000 -0.00016 -0.00002 -0.00018 1.11449 D38 -3.08827 -0.00000 -0.00016 -0.00001 -0.00018 -3.08844 D39 -0.98475 -0.00001 -0.00018 -0.00003 -0.00022 -0.98497 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-8.302732D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000700 0.001474 0.006492 2 6 0 -0.004012 0.000064 1.551957 3 8 0 1.331639 0.006635 2.071601 4 1 0 1.730820 0.855383 1.818548 5 6 0 -1.417200 -0.045208 -0.584750 6 1 0 -1.375328 -0.107466 -1.678209 7 1 0 -1.961488 -0.929206 -0.226796 8 1 0 -2.007446 0.840170 -0.327548 9 1 0 0.468262 0.950314 -0.309057 10 6 0 0.852159 -1.155165 -0.537194 11 1 0 0.942512 -1.095976 -1.628084 12 1 0 1.854241 -1.144895 -0.101031 13 1 0 0.392179 -2.122034 -0.293591 14 6 0 -0.813075 1.139582 2.177778 15 1 0 -0.692712 1.119148 3.265405 16 1 0 -0.461023 2.115115 1.813433 17 1 0 -1.881028 1.064443 1.949581 18 1 0 -0.415999 -0.958847 1.893970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545473 0.000000 3 O 2.456848 1.433191 0.000000 4 H 2.646889 1.952507 0.971471 0.000000 5 C 1.536941 2.562160 3.822958 4.061642 0.000000 6 H 2.177966 3.510846 4.626205 4.775201 1.096031 7 H 2.184209 2.803430 4.123483 4.582721 1.098104 8 H 2.201737 2.872641 4.195258 4.310521 1.094731 9 H 1.103849 2.142286 2.702496 2.475837 2.149893 10 C 1.535705 2.536165 2.895771 3.219296 2.526709 11 H 2.182486 3.494262 3.880057 4.038379 2.785840 12 H 2.182049 2.737956 2.513854 2.775091 3.485058 13 H 2.180044 2.840126 3.317823 3.888200 2.769808 14 C 2.583022 1.531253 2.427888 2.584804 3.065984 15 H 3.514332 2.159297 2.600164 2.834867 4.087089 16 H 2.818812 2.179603 2.779565 2.528068 3.366385 17 H 2.906268 2.194127 3.384535 3.620265 2.805226 18 H 2.158339 1.098279 2.004481 2.811752 2.825100 6 7 8 9 10 6 H 0.000000 7 H 1.767891 0.000000 8 H 1.766882 1.772837 0.000000 9 H 2.528300 3.072954 2.478226 0.000000 10 C 2.713169 2.839721 3.493230 2.152316 0.000000 11 H 2.520326 3.228721 3.760626 2.480332 1.096225 12 H 3.740838 3.823890 4.347922 2.520737 1.092938 13 H 3.016576 2.639517 3.812349 3.073329 1.098071 14 C 4.091442 3.373532 2.791564 2.803925 3.925550 15 H 5.139053 4.242761 3.836101 3.762067 4.692429 16 H 4.238795 3.960027 2.932696 2.593317 4.236109 17 H 3.845772 2.952579 2.291636 3.260925 4.310570 18 H 3.795474 2.624321 3.271744 3.046332 2.749058 11 12 13 14 15 11 H 0.000000 12 H 1.779195 0.000000 13 H 1.771025 1.769041 0.000000 14 C 4.750199 4.186452 4.265963 0.000000 15 H 5.614888 4.790173 4.934441 1.094457 0.000000 16 H 4.911726 4.433203 4.808423 1.099251 1.775909 17 H 5.043756 4.799835 4.511422 1.094643 1.773832 18 H 3.777462 3.027975 2.606066 2.154442 2.505088 16 17 18 16 H 0.000000 17 H 1.771683 0.000000 18 H 3.075346 2.498620 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690658 0.044736 -0.320058 2 6 0 0.709233 -0.085540 0.321672 3 8 0 1.306249 -1.349246 0.004409 4 1 0 1.463454 -1.356566 -0.954230 5 6 0 -1.376693 1.373989 0.032969 6 1 0 -2.389666 1.405904 -0.384346 7 1 0 -1.466728 1.490947 1.121109 8 1 0 -0.833182 2.241581 -0.354737 9 1 0 -0.542547 0.019903 -1.413643 10 6 0 -1.581529 -1.144147 0.068912 11 1 0 -2.537653 -1.108744 -0.466142 12 1 0 -1.089448 -2.094155 -0.154367 13 1 0 -1.801587 -1.127139 1.144572 14 6 0 1.671416 1.050683 -0.036016 15 1 0 2.659998 0.838227 0.382797 16 1 0 1.775633 1.146256 -1.126134 17 1 0 1.335037 2.017225 0.352430 18 1 0 0.586090 -0.117800 1.412548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3293877 2.9341467 1.9092379 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9958361290 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000001 0.000028 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428725. 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) = -272.980140332 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0097 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 0.000006539 -0.000002937 0.000004348 2 6 -0.000001209 0.000003308 -0.000008145 3 8 0.000009478 -0.000004650 0.000002383 4 1 -0.000000010 0.000000657 -0.000002008 5 6 -0.000006910 -0.000000250 -0.000002369 6 1 -0.000001439 -0.000000377 0.000001148 7 1 -0.000000698 -0.000000117 0.000000979 8 1 -0.000000619 0.000000839 0.000002539 9 1 -0.000003402 -0.000002498 0.000002091 10 6 0.000000301 0.000000088 0.000000918 11 1 -0.000000706 -0.000001112 -0.000001341 12 1 -0.000000379 0.000000428 -0.000000873 13 1 0.000000373 -0.000000409 -0.000000277 14 6 -0.000003103 0.000000460 0.000000790 15 1 0.000001423 -0.000000308 -0.000000008 16 1 -0.000001478 0.000002206 -0.000000078 17 1 -0.000000236 0.000002917 0.000000871 18 1 0.000002076 0.000001755 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009478 RMS 0.000002728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008323 RMS 0.000001990 Search for a local minimum. Step number 6 out of a maximum of 97 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= -8.40D-08 DEPred=-8.30D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.83D-03 DXMaxT set to 4.22D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00270 0.00289 0.00314 0.00377 0.00446 Eigenvalues --- 0.03375 0.04024 0.04656 0.04934 0.05297 Eigenvalues --- 0.05421 0.05460 0.05519 0.05546 0.05601 Eigenvalues --- 0.05880 0.07943 0.15268 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16016 Eigenvalues --- 0.16038 0.16818 0.17252 0.18184 0.18520 Eigenvalues --- 0.23265 0.28286 0.29077 0.29281 0.29940 Eigenvalues --- 0.33257 0.33714 0.33887 0.33898 0.34019 Eigenvalues --- 0.34107 0.34140 0.34299 0.34313 0.34377 Eigenvalues --- 0.34688 0.40953 0.53510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.38881140D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.98486 0.00485 -0.00359 0.01401 -0.00014 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007054 RMS(Int)= 0.00000000 Iteration 2 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 2.92052 -0.00001 0.00001 -0.00003 -0.00002 2.92050 R2 2.90440 0.00001 0.00000 0.00002 0.00002 2.90442 R3 2.08597 -0.00000 -0.00001 -0.00001 -0.00001 2.08596 R4 2.90206 0.00000 0.00000 0.00000 0.00000 2.90207 R5 2.70834 0.00001 -0.00000 0.00002 0.00002 2.70836 R6 2.89365 0.00001 0.00001 0.00001 0.00002 2.89367 R7 2.07545 -0.00000 -0.00001 0.00000 -0.00000 2.07544 R8 1.83581 0.00000 -0.00000 0.00000 0.00000 1.83581 R9 2.07120 -0.00000 0.00000 -0.00000 -0.00000 2.07120 R10 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 R11 2.06874 0.00000 0.00000 0.00000 0.00000 2.06875 R12 2.07156 0.00000 0.00000 0.00000 0.00000 2.07157 R13 2.06535 -0.00000 -0.00000 0.00000 -0.00000 2.06535 R14 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 R15 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 R16 2.07728 0.00000 0.00000 0.00000 0.00000 2.07729 R17 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 A1 1.96259 -0.00000 0.00001 -0.00002 -0.00001 1.96257 A2 1.86287 -0.00000 -0.00001 -0.00001 -0.00002 1.86285 A3 1.93374 -0.00000 0.00000 0.00001 0.00001 1.93375 A4 1.88274 -0.00000 0.00000 -0.00002 -0.00001 1.88272 A5 1.93096 0.00000 0.00000 0.00003 0.00003 1.93100 A6 1.88741 -0.00000 -0.00000 0.00001 0.00001 1.88742 A7 1.93878 -0.00000 0.00001 -0.00000 0.00001 1.93878 A8 1.99284 -0.00000 -0.00001 0.00001 0.00001 1.99285 A9 1.88951 -0.00000 0.00002 -0.00004 -0.00002 1.88949 A10 1.91857 0.00000 0.00000 0.00003 0.00003 1.91861 A11 1.81387 -0.00000 -0.00002 0.00000 -0.00001 1.81385 A12 1.90103 -0.00000 -0.00001 -0.00000 -0.00001 1.90102 A13 1.86763 -0.00000 -0.00001 0.00001 -0.00001 1.86762 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93513 0.00000 -0.00000 0.00001 0.00001 1.93513 A16 1.96326 -0.00000 0.00000 -0.00002 -0.00002 1.96324 A17 1.87383 -0.00000 -0.00000 0.00000 0.00000 1.87383 A18 1.87647 0.00000 -0.00000 0.00001 0.00001 1.87647 A19 1.88309 0.00000 -0.00000 -0.00000 -0.00000 1.88309 A20 1.93621 0.00000 0.00000 0.00001 0.00001 1.93622 A21 1.93905 -0.00000 -0.00001 0.00000 -0.00001 1.93905 A22 1.93091 0.00000 0.00000 0.00001 0.00001 1.93092 A23 1.89764 -0.00000 0.00000 -0.00001 -0.00000 1.89764 A24 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A25 1.87949 -0.00000 0.00000 -0.00001 -0.00000 1.87949 A26 1.91150 -0.00000 0.00001 -0.00002 -0.00001 1.91148 A27 1.93450 0.00000 -0.00001 0.00003 0.00002 1.93452 A28 1.95973 0.00000 0.00001 0.00001 0.00002 1.95975 A29 1.88676 -0.00000 0.00000 -0.00000 -0.00000 1.88676 A30 1.88933 -0.00000 -0.00001 0.00000 -0.00000 1.88933 A31 1.87998 -0.00000 -0.00001 -0.00001 -0.00002 1.87996 D1 3.11361 -0.00000 -0.00003 -0.00005 -0.00008 3.11353 D2 -0.98799 0.00000 -0.00003 0.00001 -0.00003 -0.98801 D3 1.13256 0.00000 -0.00003 -0.00002 -0.00005 1.13250 D4 -1.10838 -0.00000 -0.00003 -0.00009 -0.00012 -1.10850 D5 1.07321 0.00000 -0.00003 -0.00003 -0.00006 1.07314 D6 -3.08943 -0.00000 -0.00003 -0.00006 -0.00009 -3.08953 D7 0.94262 -0.00000 -0.00004 -0.00008 -0.00012 0.94250 D8 3.12421 0.00000 -0.00004 -0.00002 -0.00006 3.12414 D9 -1.03843 -0.00000 -0.00004 -0.00005 -0.00009 -1.03853 D10 -3.07872 -0.00000 0.00001 -0.00012 -0.00011 -3.07883 D11 -1.00317 -0.00000 0.00001 -0.00011 -0.00010 -1.00327 D12 1.10716 -0.00000 0.00001 -0.00012 -0.00011 1.10705 D13 1.15503 0.00000 0.00002 -0.00009 -0.00007 1.15497 D14 -3.05260 0.00000 0.00002 -0.00008 -0.00006 -3.05266 D15 -0.94227 0.00000 0.00002 -0.00009 -0.00007 -0.94234 D16 -0.90620 -0.00000 0.00002 -0.00010 -0.00008 -0.90628 D17 1.16935 -0.00000 0.00002 -0.00009 -0.00007 1.16928 D18 -3.00350 -0.00000 0.00002 -0.00010 -0.00008 -3.00359 D19 -3.03926 0.00000 0.00001 -0.00003 -0.00002 -3.03928 D20 -0.92619 -0.00000 0.00001 -0.00003 -0.00002 -0.92621 D21 1.16043 -0.00000 0.00001 -0.00003 -0.00002 1.16041 D22 1.05504 0.00000 -0.00000 -0.00003 -0.00003 1.05501 D23 -3.11508 0.00000 -0.00000 -0.00003 -0.00003 -3.11511 D24 -1.02845 0.00000 -0.00000 -0.00003 -0.00003 -1.02849 D25 -1.00334 -0.00000 -0.00001 -0.00002 -0.00003 -1.00337 D26 1.10973 -0.00000 -0.00001 -0.00003 -0.00004 1.10970 D27 -3.08683 -0.00000 -0.00001 -0.00003 -0.00004 -3.08687 D28 1.14597 0.00000 -0.00004 0.00002 -0.00002 1.14595 D29 -1.07678 -0.00000 -0.00003 -0.00002 -0.00005 -1.07683 D30 -3.10904 -0.00000 -0.00002 -0.00003 -0.00005 -3.10908 D31 -3.05452 -0.00000 -0.00000 -0.00007 -0.00007 -3.05459 D32 -0.97427 -0.00000 0.00000 -0.00007 -0.00007 -0.97434 D33 1.12920 -0.00000 -0.00001 -0.00006 -0.00007 1.12913 D34 -0.86226 0.00000 0.00000 -0.00004 -0.00003 -0.86229 D35 1.21799 0.00000 0.00001 -0.00004 -0.00003 1.21796 D36 -2.96173 0.00000 -0.00000 -0.00003 -0.00003 -2.96176 D37 1.11449 0.00000 -0.00002 -0.00002 -0.00004 1.11445 D38 -3.08844 0.00000 -0.00001 -0.00002 -0.00003 -3.08848 D39 -0.98497 0.00000 -0.00002 -0.00001 -0.00003 -0.98501 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.188782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5455 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1038 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5357 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4332 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5313 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9715 -DE/DX = 0.0 ! ! R9 R(5,6) 1.096 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0981 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0947 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0962 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0929 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0981 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0993 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.448 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.7345 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7954 -DE/DX = 0.0 ! ! A4 A(5,1,9) 107.873 -DE/DX = 0.0 ! ! A5 A(5,1,10) 110.6361 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0837 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.1815 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.2611 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.9262 -DE/DX = 0.0 ! ! A11 A(3,2,18) 103.9269 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.9212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0075 -DE/DX = 0.0 ! ! A14 A(1,5,6) 110.5035 -DE/DX = 0.0 ! ! A15 A(1,5,7) 110.8746 -DE/DX = 0.0 ! ! A16 A(1,5,8) 112.4864 -DE/DX = 0.0 ! ! A17 A(6,5,7) 107.3626 -DE/DX = 0.0 ! ! A18 A(6,5,8) 107.5136 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.893 -DE/DX = 0.0 ! ! A20 A(1,10,11) 110.9369 -DE/DX = 0.0 ! ! A21 A(1,10,12) 111.0996 -DE/DX = 0.0 ! ! A22 A(1,10,13) 110.6329 -DE/DX = 0.0 ! ! A23 A(11,10,12) 108.7267 -DE/DX = 0.0 ! ! A24 A(11,10,13) 107.6279 -DE/DX = 0.0 ! ! A25 A(12,10,13) 107.687 -DE/DX = 0.0 ! ! A26 A(2,14,15) 109.5207 -DE/DX = 0.0 ! ! A27 A(2,14,16) 110.8387 -DE/DX = 0.0 ! ! A28 A(2,14,17) 112.2842 -DE/DX = 0.0 ! ! A29 A(15,14,16) 108.1032 -DE/DX = 0.0 ! ! A30 A(15,14,17) 108.2508 -DE/DX = 0.0 ! ! A31 A(16,14,17) 107.7147 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.3968 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -56.6075 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) 64.8907 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.5055 -DE/DX = 0.0 ! ! D5 D(9,1,2,14) 61.4902 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) -177.0115 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 54.0082 -DE/DX = 0.0 ! ! D8 D(10,1,2,14) 179.0039 -DE/DX = 0.0 ! ! D9 D(10,1,2,18) -59.4978 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -176.3977 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -57.4774 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 63.4357 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 66.1784 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -174.9013 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -53.9882 -DE/DX = 0.0 ! ! D16 D(10,1,5,6) -51.9213 -DE/DX = 0.0 ! ! D17 D(10,1,5,7) 66.999 -DE/DX = 0.0 ! ! D18 D(10,1,5,8) -172.0879 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.1369 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.0669 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.4879 -DE/DX = 0.0 ! ! D22 D(5,1,10,11) 60.4493 -DE/DX = 0.0 ! ! D23 D(5,1,10,12) -178.4808 -DE/DX = 0.0 ! ! D24 D(5,1,10,13) -58.9259 -DE/DX = 0.0 ! ! D25 D(9,1,10,11) -57.4869 -DE/DX = 0.0 ! ! D26 D(9,1,10,12) 63.583 -DE/DX = 0.0 ! ! D27 D(9,1,10,13) -176.8622 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 65.6591 -DE/DX = 0.0 ! ! D29 D(14,2,3,4) -61.6949 -DE/DX = 0.0 ! ! D30 D(18,2,3,4) -178.1346 -DE/DX = 0.0 ! ! D31 D(1,2,14,15) -175.011 -DE/DX = 0.0 ! ! D32 D(1,2,14,16) -55.8216 -DE/DX = 0.0 ! ! D33 D(1,2,14,17) 64.6986 -DE/DX = 0.0 ! ! D34 D(3,2,14,15) -49.404 -DE/DX = 0.0 ! ! D35 D(3,2,14,16) 69.7855 -DE/DX = 0.0 ! ! D36 D(3,2,14,17) -169.6944 -DE/DX = 0.0 ! ! D37 D(18,2,14,15) 63.8557 -DE/DX = 0.0 ! ! D38 D(18,2,14,16) -176.9548 -DE/DX = 0.0 ! ! D39 D(18,2,14,17) -56.4347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000700 0.001474 0.006492 2 6 0 -0.004012 0.000064 1.551957 3 8 0 1.331639 0.006635 2.071601 4 1 0 1.730820 0.855383 1.818548 5 6 0 -1.417200 -0.045208 -0.584750 6 1 0 -1.375328 -0.107466 -1.678209 7 1 0 -1.961488 -0.929206 -0.226796 8 1 0 -2.007446 0.840170 -0.327548 9 1 0 0.468262 0.950314 -0.309057 10 6 0 0.852159 -1.155165 -0.537194 11 1 0 0.942512 -1.095976 -1.628084 12 1 0 1.854241 -1.144895 -0.101031 13 1 0 0.392179 -2.122034 -0.293591 14 6 0 -0.813075 1.139582 2.177778 15 1 0 -0.692712 1.119148 3.265405 16 1 0 -0.461023 2.115115 1.813433 17 1 0 -1.881028 1.064443 1.949581 18 1 0 -0.415999 -0.958847 1.893970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545473 0.000000 3 O 2.456848 1.433191 0.000000 4 H 2.646889 1.952507 0.971471 0.000000 5 C 1.536941 2.562160 3.822958 4.061642 0.000000 6 H 2.177966 3.510846 4.626205 4.775201 1.096031 7 H 2.184209 2.803430 4.123483 4.582721 1.098104 8 H 2.201737 2.872641 4.195258 4.310521 1.094731 9 H 1.103849 2.142286 2.702496 2.475837 2.149893 10 C 1.535705 2.536165 2.895771 3.219296 2.526709 11 H 2.182486 3.494262 3.880057 4.038379 2.785840 12 H 2.182049 2.737956 2.513854 2.775091 3.485058 13 H 2.180044 2.840126 3.317823 3.888200 2.769808 14 C 2.583022 1.531253 2.427888 2.584804 3.065984 15 H 3.514332 2.159297 2.600164 2.834867 4.087089 16 H 2.818812 2.179603 2.779565 2.528068 3.366385 17 H 2.906268 2.194127 3.384535 3.620265 2.805226 18 H 2.158339 1.098279 2.004481 2.811752 2.825100 6 7 8 9 10 6 H 0.000000 7 H 1.767891 0.000000 8 H 1.766882 1.772837 0.000000 9 H 2.528300 3.072954 2.478226 0.000000 10 C 2.713169 2.839721 3.493230 2.152316 0.000000 11 H 2.520326 3.228721 3.760626 2.480332 1.096225 12 H 3.740838 3.823890 4.347922 2.520737 1.092938 13 H 3.016576 2.639517 3.812349 3.073329 1.098071 14 C 4.091442 3.373532 2.791564 2.803925 3.925550 15 H 5.139053 4.242761 3.836101 3.762067 4.692429 16 H 4.238795 3.960027 2.932696 2.593317 4.236109 17 H 3.845772 2.952579 2.291636 3.260925 4.310570 18 H 3.795474 2.624321 3.271744 3.046332 2.749058 11 12 13 14 15 11 H 0.000000 12 H 1.779195 0.000000 13 H 1.771025 1.769041 0.000000 14 C 4.750199 4.186452 4.265963 0.000000 15 H 5.614888 4.790173 4.934441 1.094457 0.000000 16 H 4.911726 4.433203 4.808423 1.099251 1.775909 17 H 5.043756 4.799835 4.511422 1.094643 1.773832 18 H 3.777462 3.027975 2.606066 2.154442 2.505088 16 17 18 16 H 0.000000 17 H 1.771683 0.000000 18 H 3.075346 2.498620 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690658 0.044736 -0.320058 2 6 0 0.709233 -0.085540 0.321672 3 8 0 1.306249 -1.349246 0.004409 4 1 0 1.463454 -1.356566 -0.954230 5 6 0 -1.376693 1.373989 0.032969 6 1 0 -2.389666 1.405904 -0.384346 7 1 0 -1.466728 1.490947 1.121109 8 1 0 -0.833182 2.241581 -0.354737 9 1 0 -0.542547 0.019903 -1.413643 10 6 0 -1.581529 -1.144147 0.068912 11 1 0 -2.537653 -1.108744 -0.466142 12 1 0 -1.089448 -2.094155 -0.154367 13 1 0 -1.801587 -1.127139 1.144572 14 6 0 1.671416 1.050683 -0.036016 15 1 0 2.659998 0.838227 0.382797 16 1 0 1.775633 1.146256 -1.126134 17 1 0 1.335037 2.017225 0.352430 18 1 0 0.586090 -0.117800 1.412548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3293877 2.9341467 1.9092379 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13708 -10.22948 -10.18717 -10.17490 -10.17482 Alpha occ. eigenvalues -- -10.16590 -1.00984 -0.79739 -0.72781 -0.67796 Alpha occ. eigenvalues -- -0.62550 -0.57167 -0.47937 -0.45640 -0.44049 Alpha occ. eigenvalues -- -0.42915 -0.40304 -0.38651 -0.37992 -0.36651 Alpha occ. eigenvalues -- -0.35100 -0.33157 -0.32828 -0.30595 -0.25944 Alpha virt. eigenvalues -- 0.07329 0.09924 0.12373 0.12941 0.14872 Alpha virt. eigenvalues -- 0.16142 0.16770 0.16936 0.17728 0.19079 Alpha virt. eigenvalues -- 0.19386 0.21151 0.23265 0.25149 0.26246 Alpha virt. eigenvalues -- 0.26948 0.28255 0.49996 0.51360 0.51917 Alpha virt. eigenvalues -- 0.55303 0.56747 0.59002 0.61452 0.62964 Alpha virt. eigenvalues -- 0.68720 0.70541 0.73348 0.74934 0.78978 Alpha virt. eigenvalues -- 0.81857 0.84258 0.86924 0.87556 0.88931 Alpha virt. eigenvalues -- 0.89836 0.90093 0.91586 0.92377 0.93189 Alpha virt. eigenvalues -- 0.94710 0.96896 0.98268 0.99810 1.02195 Alpha virt. eigenvalues -- 1.04218 1.10359 1.16570 1.30977 1.37725 Alpha virt. eigenvalues -- 1.39276 1.48092 1.52874 1.55588 1.62506 Alpha virt. eigenvalues -- 1.68563 1.73543 1.78252 1.80341 1.85620 Alpha virt. eigenvalues -- 1.89198 1.92649 1.93598 1.98745 2.00948 Alpha virt. eigenvalues -- 2.01854 2.10020 2.12191 2.18481 2.20805 Alpha virt. eigenvalues -- 2.21999 2.25340 2.27002 2.32658 2.40239 Alpha virt. eigenvalues -- 2.41990 2.48695 2.51055 2.57530 2.65213 Alpha virt. eigenvalues -- 2.76284 2.79467 2.92364 3.79483 4.15658 Alpha virt. eigenvalues -- 4.24936 4.29274 4.43765 4.60023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973467 0.378858 -0.046794 -0.005922 0.341664 -0.025118 2 C 0.378858 4.717244 0.263825 -0.031988 -0.037690 0.003870 3 O -0.046794 0.263825 8.254575 0.228756 0.003216 -0.000058 4 H -0.005922 -0.031988 0.228756 0.415637 -0.000039 -0.000002 5 C 0.341664 -0.037690 0.003216 -0.000039 5.136630 0.367876 6 H -0.025118 0.003870 -0.000058 -0.000002 0.367876 0.574961 7 H -0.036365 -0.005874 0.000007 0.000024 0.373312 -0.031465 8 H -0.028330 -0.004663 0.000003 0.000004 0.370053 -0.030263 9 H 0.359423 -0.042930 -0.001994 0.006629 -0.042975 -0.003350 10 C 0.377551 -0.043560 -0.007170 -0.000419 -0.051139 -0.004818 11 H -0.029654 0.004533 0.000213 -0.000059 -0.003899 0.004203 12 H -0.029872 -0.007466 0.015089 -0.000157 0.005430 -0.000047 13 H -0.036183 -0.005634 0.000016 0.000084 -0.005172 -0.000270 14 C -0.053728 0.365151 -0.048864 -0.005762 -0.000550 0.000060 15 H 0.005343 -0.027528 0.002804 -0.000766 0.000043 0.000001 16 H -0.008037 -0.031564 -0.001895 0.005513 -0.000479 -0.000056 17 H -0.000567 -0.021658 0.003595 -0.000085 -0.000269 0.000058 18 H -0.052029 0.376155 -0.043201 0.008675 -0.003316 -0.000200 7 8 9 10 11 12 1 C -0.036365 -0.028330 0.359423 0.377551 -0.029654 -0.029872 2 C -0.005874 -0.004663 -0.042930 -0.043560 0.004533 -0.007466 3 O 0.000007 0.000003 -0.001994 -0.007170 0.000213 0.015089 4 H 0.000024 0.000004 0.006629 -0.000419 -0.000059 -0.000157 5 C 0.373312 0.370053 -0.042975 -0.051139 -0.003899 0.005430 6 H -0.031465 -0.030263 -0.003350 -0.004818 0.004203 -0.000047 7 H 0.579252 -0.031771 0.005984 -0.004655 -0.000207 -0.000046 8 H -0.031771 0.574292 -0.003757 0.005031 -0.000050 -0.000176 9 H 0.005984 -0.003757 0.662099 -0.048169 -0.004239 -0.002327 10 C -0.004655 0.005031 -0.048169 5.111518 0.367242 0.367859 11 H -0.000207 -0.000050 -0.004239 0.367242 0.588540 -0.029010 12 H -0.000046 -0.000176 -0.002327 0.367859 -0.029010 0.549800 13 H 0.004681 -0.000005 0.005920 0.373138 -0.032367 -0.028428 14 C -0.000827 0.002355 -0.008641 0.005547 -0.000132 0.000376 15 H -0.000042 -0.000049 -0.000152 -0.000144 0.000002 -0.000008 16 H 0.000138 0.000587 0.006427 -0.000002 -0.000000 -0.000010 17 H 0.000684 0.001633 0.000171 -0.000122 -0.000003 -0.000023 18 H 0.005649 -0.000057 0.007238 -0.007151 -0.000082 -0.000228 13 14 15 16 17 18 1 C -0.036183 -0.053728 0.005343 -0.008037 -0.000567 -0.052029 2 C -0.005634 0.365151 -0.027528 -0.031564 -0.021658 0.376155 3 O 0.000016 -0.048864 0.002804 -0.001895 0.003595 -0.043201 4 H 0.000084 -0.005762 -0.000766 0.005513 -0.000085 0.008675 5 C -0.005172 -0.000550 0.000043 -0.000479 -0.000269 -0.003316 6 H -0.000270 0.000060 0.000001 -0.000056 0.000058 -0.000200 7 H 0.004681 -0.000827 -0.000042 0.000138 0.000684 0.005649 8 H -0.000005 0.002355 -0.000049 0.000587 0.001633 -0.000057 9 H 0.005920 -0.008641 -0.000152 0.006427 0.000171 0.007238 10 C 0.373138 0.005547 -0.000144 -0.000002 -0.000122 -0.007151 11 H -0.032367 -0.000132 0.000002 -0.000000 -0.000003 -0.000082 12 H -0.028428 0.000376 -0.000008 -0.000010 -0.000023 -0.000228 13 H 0.581799 -0.000006 -0.000000 0.000010 -0.000003 0.005320 14 C -0.000006 5.186666 0.367149 0.362878 0.347998 -0.052640 15 H -0.000000 0.367149 0.556699 -0.032190 -0.025846 -0.004352 16 H 0.000010 0.362878 -0.032190 0.591971 -0.029182 0.005761 17 H -0.000003 0.347998 -0.025846 -0.029182 0.576177 -0.001246 18 H 0.005320 -0.052640 -0.004352 0.005761 -0.001246 0.625522 Mulliken charges: 1 1 C -0.083705 2 C 0.150919 3 O -0.622122 4 H 0.379879 5 C -0.452695 6 H 0.144616 7 H 0.141522 8 H 0.145164 9 H 0.104643 10 C -0.440537 11 H 0.134969 12 H 0.159243 13 H 0.137099 14 C -0.467029 15 H 0.159035 16 H 0.130131 17 H 0.148688 18 H 0.130180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020937 2 C 0.281099 3 O -0.242243 5 C -0.021392 10 C -0.009226 14 C -0.029176 Electronic spatial extent (au): = 704.1232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2815 Y= 1.1489 Z= -1.0763 Tot= 1.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4764 YY= -42.1256 ZZ= -37.5119 XY= 1.2943 XZ= -1.8890 YZ= 2.2218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4384 YY= -2.0876 ZZ= 2.5261 XY= 1.2943 XZ= -1.8890 YZ= 2.2218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2015 YYY= -2.5598 ZZZ= -1.0364 XYY= 0.4806 XXY= -0.1859 XXZ= -3.8113 XZZ= 4.5973 YZZ= -4.2379 YYZ= -3.5728 XYZ= 3.5662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.5783 YYYY= -345.6397 ZZZZ= -83.4526 XXXY= -7.6865 XXXZ= -0.1066 YYYX= -4.3142 YYYZ= 6.9986 ZZZX= -5.0938 ZZZY= 3.0345 XXYY= -148.4720 XXZZ= -93.7538 YYZZ= -68.8943 XXYZ= 6.0077 YYXZ= -4.8419 ZZXY= -6.0783 N-N= 2.629958361290D+02 E-N=-1.160125186753D+03 KE= 2.703596668810D+02 B after Tr= 0.000142 -0.003105 -0.007364 Rot= 0.999999 0.000047 -0.000978 0.000329 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 C,2,B13,1,A12,5,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 H,14,B16,2,A15,1,D14,0 H,2,B17,14,A16,15,D15,0 Variables: B1=1.54547265 B2=1.43319148 B3=0.97147056 B4=1.53694066 B5=1.0960307 B6=1.09810404 B7=1.09473104 B8=1.10384922 B9=1.53570533 B10=1.09622451 B11=1.09293758 B12=1.09807058 B13=1.53125329 B14=1.09445739 B15=1.09925087 B16=1.09464339 B17=1.09827852 A1=111.08369827 A2=107.00752109 A3=112.44800576 A4=110.50354366 A5=110.87462075 A6=112.48643085 A7=106.7344755 A8=110.79535902 A9=110.93688275 A10=111.0995887 A11=110.63289053 A12=114.18151707 A13=109.52069846 A14=110.83871939 A15=112.28418282 A16=108.92117431 D1=65.65914079 D2=178.39679103 D3=-176.39766718 D4=-57.47742651 D5=63.43567468 D6=-63.50545974 D7=54.00822757 D8=-174.13686087 D9=-53.06691516 D10=66.48793571 D11=-56.60751038 D12=-175.0110313 D13=-55.82155992 D14=64.69855097 D15=63.85571123 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H12O1\BESSELMAN\18-Jan-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H12O 3-methyl-2-b utanol\\0,1\C,0.0006998168,0.0014742126,0.0064918301\C,-0.0040119514,0 .0000640926,1.5519566538\O,1.3316392462,0.0066345985,2.0716012598\H,1. 7308196643,0.8553832129,1.8185482359\C,-1.4172004198,-0.0452076652,-0. 5847495138\H,-1.3753279542,-0.1074661245,-1.6782091092\H,-1.9614882681 ,-0.9292057042,-0.2267960536\H,-2.007446459,0.8401696798,-0.3275479897 \H,0.4682619611,0.9503142737,-0.3090573581\C,0.8521592478,-1.155164755 7,-0.5371937398\H,0.9425117644,-1.0959760631,-1.6280838812\H,1.8542414 405,-1.144894959,-0.1010305018\H,0.3921794856,-2.1220336856,-0.2935914 396\C,-0.8130746255,1.1395821825,2.1777783148\H,-0.6927120363,1.119148 2273,3.2654052177\H,-0.4610234017,2.1151151395,1.8134325142\H,-1.88102 78784,1.0644425232,1.9495809704\H,-0.4159988322,-0.9588465518,1.893969 6451\\Version=ES64L-G16RevC.01\State=1-A\HF=-272.9801403\RMSD=9.415e-0 9\RMSF=2.728e-06\Dipole=-0.2565555,0.480714,-0.3145969\Quadrupole=0.12 24202,1.1582327,-1.2806529,2.1459874,-1.3809476,0.7983868\PG=C01 [X(C5 H12O1)]\\@ The archive entry for this job was punched. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 3 minutes 0.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 0.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 20:31:09 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" ------------------------- C5H12O 3-methyl-2-butanol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0006998168,0.0014742126,0.0064918301 C,0,-0.0040119514,0.0000640926,1.5519566538 O,0,1.3316392462,0.0066345985,2.0716012598 H,0,1.7308196643,0.8553832129,1.8185482359 C,0,-1.4172004198,-0.0452076652,-0.5847495138 H,0,-1.3753279542,-0.1074661245,-1.6782091092 H,0,-1.9614882681,-0.9292057042,-0.2267960536 H,0,-2.007446459,0.8401696798,-0.3275479897 H,0,0.4682619611,0.9503142737,-0.3090573581 C,0,0.8521592478,-1.1551647557,-0.5371937398 H,0,0.9425117644,-1.0959760631,-1.6280838812 H,0,1.8542414405,-1.144894959,-0.1010305018 H,0,0.3921794856,-2.1220336856,-0.2935914396 C,0,-0.8130746255,1.1395821825,2.1777783148 H,0,-0.6927120363,1.1191482273,3.2654052177 H,0,-0.4610234017,2.1151151395,1.8134325142 H,0,-1.8810278784,1.0644425232,1.9495809704 H,0,-0.4159988322,-0.9588465518,1.8939696451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5455 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1038 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5357 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4332 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5313 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9715 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.096 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0981 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0981 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0993 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.448 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.7345 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.7954 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 107.873 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 110.6361 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.1406 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0837 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.1815 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 108.2611 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 109.9262 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 103.9269 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 108.9212 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.0075 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 110.5035 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 110.8746 calculate D2E/DX2 analytically ! ! A16 A(1,5,8) 112.4864 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 107.3626 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 107.5136 calculate D2E/DX2 analytically ! ! A19 A(7,5,8) 107.893 calculate D2E/DX2 analytically ! ! A20 A(1,10,11) 110.9369 calculate D2E/DX2 analytically ! ! A21 A(1,10,12) 111.0996 calculate D2E/DX2 analytically ! ! A22 A(1,10,13) 110.6329 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 108.7267 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 107.6279 calculate D2E/DX2 analytically ! ! A25 A(12,10,13) 107.687 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 109.5207 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 110.8387 calculate D2E/DX2 analytically ! ! A28 A(2,14,17) 112.2842 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 108.1032 calculate D2E/DX2 analytically ! ! A30 A(15,14,17) 108.2508 calculate D2E/DX2 analytically ! ! A31 A(16,14,17) 107.7147 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 178.3968 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,14) -56.6075 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,18) 64.8907 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -63.5055 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,14) 61.4902 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,18) -177.0115 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 54.0082 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,14) 179.0039 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,18) -59.4978 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -176.3977 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) -57.4774 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,8) 63.4357 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,6) 66.1784 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,7) -174.9013 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,8) -53.9882 calculate D2E/DX2 analytically ! ! D16 D(10,1,5,6) -51.9213 calculate D2E/DX2 analytically ! ! D17 D(10,1,5,7) 66.999 calculate D2E/DX2 analytically ! ! D18 D(10,1,5,8) -172.0879 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -174.1369 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -53.0669 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 66.4879 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,11) 60.4493 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,12) -178.4808 calculate D2E/DX2 analytically ! ! D24 D(5,1,10,13) -58.9259 calculate D2E/DX2 analytically ! ! D25 D(9,1,10,11) -57.4869 calculate D2E/DX2 analytically ! ! D26 D(9,1,10,12) 63.583 calculate D2E/DX2 analytically ! ! D27 D(9,1,10,13) -176.8622 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 65.6591 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,4) -61.6949 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,4) -178.1346 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,15) -175.011 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,16) -55.8216 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,17) 64.6986 calculate D2E/DX2 analytically ! ! D34 D(3,2,14,15) -49.404 calculate D2E/DX2 analytically ! ! D35 D(3,2,14,16) 69.7855 calculate D2E/DX2 analytically ! ! D36 D(3,2,14,17) -169.6944 calculate D2E/DX2 analytically ! ! D37 D(18,2,14,15) 63.8557 calculate D2E/DX2 analytically ! ! D38 D(18,2,14,16) -176.9548 calculate D2E/DX2 analytically ! ! D39 D(18,2,14,17) -56.4347 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 0.000700 0.001474 0.006492 2 6 0 -0.004012 0.000064 1.551957 3 8 0 1.331639 0.006635 2.071601 4 1 0 1.730820 0.855383 1.818548 5 6 0 -1.417200 -0.045208 -0.584750 6 1 0 -1.375328 -0.107466 -1.678209 7 1 0 -1.961488 -0.929206 -0.226796 8 1 0 -2.007446 0.840170 -0.327548 9 1 0 0.468262 0.950314 -0.309057 10 6 0 0.852159 -1.155165 -0.537194 11 1 0 0.942512 -1.095976 -1.628084 12 1 0 1.854241 -1.144895 -0.101031 13 1 0 0.392179 -2.122034 -0.293591 14 6 0 -0.813075 1.139582 2.177778 15 1 0 -0.692712 1.119148 3.265405 16 1 0 -0.461023 2.115115 1.813433 17 1 0 -1.881028 1.064443 1.949581 18 1 0 -0.415999 -0.958847 1.893970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545473 0.000000 3 O 2.456848 1.433191 0.000000 4 H 2.646889 1.952507 0.971471 0.000000 5 C 1.536941 2.562160 3.822958 4.061642 0.000000 6 H 2.177966 3.510846 4.626205 4.775201 1.096031 7 H 2.184209 2.803430 4.123483 4.582721 1.098104 8 H 2.201737 2.872641 4.195258 4.310521 1.094731 9 H 1.103849 2.142286 2.702496 2.475837 2.149893 10 C 1.535705 2.536165 2.895771 3.219296 2.526709 11 H 2.182486 3.494262 3.880057 4.038379 2.785840 12 H 2.182049 2.737956 2.513854 2.775091 3.485058 13 H 2.180044 2.840126 3.317823 3.888200 2.769808 14 C 2.583022 1.531253 2.427888 2.584804 3.065984 15 H 3.514332 2.159297 2.600164 2.834867 4.087089 16 H 2.818812 2.179603 2.779565 2.528068 3.366385 17 H 2.906268 2.194127 3.384535 3.620265 2.805226 18 H 2.158339 1.098279 2.004481 2.811752 2.825100 6 7 8 9 10 6 H 0.000000 7 H 1.767891 0.000000 8 H 1.766882 1.772837 0.000000 9 H 2.528300 3.072954 2.478226 0.000000 10 C 2.713169 2.839721 3.493230 2.152316 0.000000 11 H 2.520326 3.228721 3.760626 2.480332 1.096225 12 H 3.740838 3.823890 4.347922 2.520737 1.092938 13 H 3.016576 2.639517 3.812349 3.073329 1.098071 14 C 4.091442 3.373532 2.791564 2.803925 3.925550 15 H 5.139053 4.242761 3.836101 3.762067 4.692429 16 H 4.238795 3.960027 2.932696 2.593317 4.236109 17 H 3.845772 2.952579 2.291636 3.260925 4.310570 18 H 3.795474 2.624321 3.271744 3.046332 2.749058 11 12 13 14 15 11 H 0.000000 12 H 1.779195 0.000000 13 H 1.771025 1.769041 0.000000 14 C 4.750199 4.186452 4.265963 0.000000 15 H 5.614888 4.790173 4.934441 1.094457 0.000000 16 H 4.911726 4.433203 4.808423 1.099251 1.775909 17 H 5.043756 4.799835 4.511422 1.094643 1.773832 18 H 3.777462 3.027975 2.606066 2.154442 2.505088 16 17 18 16 H 0.000000 17 H 1.771683 0.000000 18 H 3.075346 2.498620 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -0.690658 0.044736 -0.320058 2 6 0 0.709233 -0.085540 0.321672 3 8 0 1.306249 -1.349246 0.004409 4 1 0 1.463454 -1.356566 -0.954230 5 6 0 -1.376693 1.373989 0.032969 6 1 0 -2.389666 1.405904 -0.384346 7 1 0 -1.466728 1.490947 1.121109 8 1 0 -0.833182 2.241581 -0.354737 9 1 0 -0.542547 0.019903 -1.413643 10 6 0 -1.581529 -1.144147 0.068912 11 1 0 -2.537653 -1.108744 -0.466142 12 1 0 -1.089448 -2.094155 -0.154367 13 1 0 -1.801587 -1.127139 1.144572 14 6 0 1.671416 1.050683 -0.036016 15 1 0 2.659998 0.838227 0.382797 16 1 0 1.775633 1.146256 -1.126134 17 1 0 1.335037 2.017225 0.352430 18 1 0 0.586090 -0.117800 1.412548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3293877 2.9341467 1.9092379 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9958361290 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93658/Gau-75255.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428725. 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) = -272.980140332 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 114 NOA= 25 NOB= 25 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=22444799. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.90D-15 1.75D-09 XBig12= 3.46D+01 1.78D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.90D-15 1.75D-09 XBig12= 1.41D+00 1.88D-01. 54 vectors produced by pass 2 Test12= 3.90D-15 1.75D-09 XBig12= 9.49D-03 2.01D-02. 54 vectors produced by pass 3 Test12= 3.90D-15 1.75D-09 XBig12= 1.35D-05 6.03D-04. 54 vectors produced by pass 4 Test12= 3.90D-15 1.75D-09 XBig12= 7.56D-09 9.39D-06. 16 vectors produced by pass 5 Test12= 3.90D-15 1.75D-09 XBig12= 3.68D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 3.90D-15 1.75D-09 XBig12= 1.53D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 57.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13708 -10.22948 -10.18717 -10.17490 -10.17482 Alpha occ. eigenvalues -- -10.16590 -1.00984 -0.79739 -0.72781 -0.67796 Alpha occ. eigenvalues -- -0.62550 -0.57167 -0.47937 -0.45640 -0.44049 Alpha occ. eigenvalues -- -0.42915 -0.40304 -0.38651 -0.37992 -0.36651 Alpha occ. eigenvalues -- -0.35100 -0.33157 -0.32828 -0.30595 -0.25944 Alpha virt. eigenvalues -- 0.07329 0.09924 0.12373 0.12941 0.14872 Alpha virt. eigenvalues -- 0.16142 0.16770 0.16936 0.17728 0.19079 Alpha virt. eigenvalues -- 0.19386 0.21151 0.23265 0.25149 0.26246 Alpha virt. eigenvalues -- 0.26948 0.28255 0.49996 0.51360 0.51917 Alpha virt. eigenvalues -- 0.55303 0.56747 0.59002 0.61452 0.62964 Alpha virt. eigenvalues -- 0.68720 0.70541 0.73348 0.74934 0.78978 Alpha virt. eigenvalues -- 0.81857 0.84258 0.86924 0.87556 0.88931 Alpha virt. eigenvalues -- 0.89836 0.90093 0.91586 0.92377 0.93189 Alpha virt. eigenvalues -- 0.94710 0.96896 0.98268 0.99810 1.02195 Alpha virt. eigenvalues -- 1.04218 1.10359 1.16570 1.30977 1.37725 Alpha virt. eigenvalues -- 1.39276 1.48092 1.52874 1.55588 1.62506 Alpha virt. eigenvalues -- 1.68563 1.73543 1.78252 1.80341 1.85620 Alpha virt. eigenvalues -- 1.89198 1.92649 1.93598 1.98745 2.00948 Alpha virt. eigenvalues -- 2.01854 2.10020 2.12191 2.18481 2.20805 Alpha virt. eigenvalues -- 2.21999 2.25340 2.27002 2.32658 2.40239 Alpha virt. eigenvalues -- 2.41990 2.48695 2.51055 2.57530 2.65213 Alpha virt. eigenvalues -- 2.76284 2.79467 2.92364 3.79483 4.15658 Alpha virt. eigenvalues -- 4.24936 4.29274 4.43765 4.60023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973467 0.378858 -0.046794 -0.005922 0.341664 -0.025118 2 C 0.378858 4.717244 0.263825 -0.031988 -0.037690 0.003870 3 O -0.046794 0.263825 8.254575 0.228756 0.003216 -0.000058 4 H -0.005922 -0.031988 0.228756 0.415637 -0.000039 -0.000002 5 C 0.341664 -0.037690 0.003216 -0.000039 5.136630 0.367876 6 H -0.025118 0.003870 -0.000058 -0.000002 0.367876 0.574961 7 H -0.036365 -0.005874 0.000007 0.000024 0.373312 -0.031465 8 H -0.028330 -0.004663 0.000003 0.000004 0.370053 -0.030263 9 H 0.359423 -0.042930 -0.001994 0.006629 -0.042975 -0.003350 10 C 0.377551 -0.043560 -0.007170 -0.000419 -0.051139 -0.004818 11 H -0.029654 0.004533 0.000213 -0.000059 -0.003899 0.004203 12 H -0.029872 -0.007466 0.015089 -0.000157 0.005430 -0.000047 13 H -0.036183 -0.005634 0.000016 0.000084 -0.005172 -0.000270 14 C -0.053728 0.365151 -0.048864 -0.005762 -0.000550 0.000060 15 H 0.005343 -0.027528 0.002804 -0.000766 0.000043 0.000001 16 H -0.008037 -0.031564 -0.001895 0.005513 -0.000479 -0.000056 17 H -0.000567 -0.021658 0.003595 -0.000085 -0.000269 0.000058 18 H -0.052029 0.376155 -0.043201 0.008675 -0.003316 -0.000200 7 8 9 10 11 12 1 C -0.036365 -0.028330 0.359423 0.377551 -0.029654 -0.029872 2 C -0.005874 -0.004663 -0.042930 -0.043560 0.004533 -0.007466 3 O 0.000007 0.000003 -0.001994 -0.007170 0.000213 0.015089 4 H 0.000024 0.000004 0.006629 -0.000419 -0.000059 -0.000157 5 C 0.373312 0.370053 -0.042975 -0.051139 -0.003899 0.005430 6 H -0.031465 -0.030263 -0.003350 -0.004818 0.004203 -0.000047 7 H 0.579252 -0.031771 0.005984 -0.004655 -0.000207 -0.000046 8 H -0.031771 0.574292 -0.003757 0.005031 -0.000050 -0.000176 9 H 0.005984 -0.003757 0.662099 -0.048169 -0.004239 -0.002327 10 C -0.004655 0.005031 -0.048169 5.111518 0.367242 0.367859 11 H -0.000207 -0.000050 -0.004239 0.367242 0.588540 -0.029010 12 H -0.000046 -0.000176 -0.002327 0.367859 -0.029010 0.549800 13 H 0.004681 -0.000005 0.005920 0.373138 -0.032367 -0.028428 14 C -0.000827 0.002355 -0.008641 0.005547 -0.000132 0.000376 15 H -0.000042 -0.000049 -0.000152 -0.000144 0.000002 -0.000008 16 H 0.000138 0.000587 0.006427 -0.000002 -0.000000 -0.000010 17 H 0.000684 0.001633 0.000171 -0.000122 -0.000003 -0.000023 18 H 0.005649 -0.000057 0.007238 -0.007151 -0.000082 -0.000228 13 14 15 16 17 18 1 C -0.036183 -0.053728 0.005343 -0.008037 -0.000567 -0.052029 2 C -0.005634 0.365151 -0.027528 -0.031564 -0.021658 0.376155 3 O 0.000016 -0.048864 0.002804 -0.001895 0.003595 -0.043201 4 H 0.000084 -0.005762 -0.000766 0.005513 -0.000085 0.008675 5 C -0.005172 -0.000550 0.000043 -0.000479 -0.000269 -0.003316 6 H -0.000270 0.000060 0.000001 -0.000056 0.000058 -0.000200 7 H 0.004681 -0.000827 -0.000042 0.000138 0.000684 0.005649 8 H -0.000005 0.002355 -0.000049 0.000587 0.001633 -0.000057 9 H 0.005920 -0.008641 -0.000152 0.006427 0.000171 0.007238 10 C 0.373138 0.005547 -0.000144 -0.000002 -0.000122 -0.007151 11 H -0.032367 -0.000132 0.000002 -0.000000 -0.000003 -0.000082 12 H -0.028428 0.000376 -0.000008 -0.000010 -0.000023 -0.000228 13 H 0.581799 -0.000006 -0.000000 0.000010 -0.000003 0.005320 14 C -0.000006 5.186667 0.367149 0.362878 0.347998 -0.052640 15 H -0.000000 0.367149 0.556699 -0.032190 -0.025846 -0.004352 16 H 0.000010 0.362878 -0.032190 0.591971 -0.029182 0.005761 17 H -0.000003 0.347998 -0.025846 -0.029182 0.576177 -0.001246 18 H 0.005320 -0.052640 -0.004352 0.005761 -0.001246 0.625522 Mulliken charges: 1 1 C -0.083705 2 C 0.150919 3 O -0.622122 4 H 0.379880 5 C -0.452695 6 H 0.144616 7 H 0.141522 8 H 0.145164 9 H 0.104643 10 C -0.440537 11 H 0.134969 12 H 0.159243 13 H 0.137099 14 C -0.467029 15 H 0.159035 16 H 0.130131 17 H 0.148688 18 H 0.130180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020938 2 C 0.281099 3 O -0.242243 5 C -0.021392 10 C -0.009226 14 C -0.029176 APT charges: 1 1 C 0.088354 2 C 0.504533 3 O -0.600534 4 H 0.228033 5 C 0.065115 6 H -0.028392 7 H -0.023651 8 H -0.026563 9 H -0.088905 10 C 0.053675 11 H -0.038180 12 H 0.004284 13 H -0.025147 14 C 0.013363 15 H -0.019493 16 H -0.030480 17 H -0.012057 18 H -0.063952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000551 2 C 0.440581 3 O -0.372501 5 C -0.013492 10 C -0.005368 14 C -0.048668 Electronic spatial extent (au): = 704.1232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2815 Y= 1.1489 Z= -1.0763 Tot= 1.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4764 YY= -42.1256 ZZ= -37.5119 XY= 1.2943 XZ= -1.8890 YZ= 2.2218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4384 YY= -2.0876 ZZ= 2.5261 XY= 1.2943 XZ= -1.8890 YZ= 2.2218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2015 YYY= -2.5598 ZZZ= -1.0364 XYY= 0.4806 XXY= -0.1859 XXZ= -3.8113 XZZ= 4.5973 YZZ= -4.2379 YYZ= -3.5728 XYZ= 3.5662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.5783 YYYY= -345.6397 ZZZZ= -83.4526 XXXY= -7.6865 XXXZ= -0.1066 YYYX= -4.3142 YYYZ= 6.9986 ZZZX= -5.0938 ZZZY= 3.0345 XXYY= -148.4720 XXZZ= -93.7538 YYZZ= -68.8944 XXYZ= 6.0077 YYXZ= -4.8419 ZZXY= -6.0783 N-N= 2.629958361290D+02 E-N=-1.160125185798D+03 KE= 2.703596667367D+02 Exact polarizability: 61.099 0.636 58.005 -0.816 0.911 53.070 Approx polarizability: 75.150 -1.868 76.155 -1.182 1.126 79.009 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 --- -10.2085 -1.7375 -0.0011 -0.0007 0.0004 5.0030 Low frequencies --- 84.2680 210.5645 224.1160 Diagonal vibrational polarizability: 34.0814633 8.7472484 2.9388786 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 -- 84.2665 210.5641 224.1159 Red. masses -- 2.7071 1.2057 1.1553 Frc consts -- 0.0113 0.0315 0.0342 IR Inten -- 0.7801 0.2136 1.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.03 2 6 0.00 0.06 -0.00 -0.01 -0.02 -0.01 -0.02 0.01 -0.03 3 8 -0.04 -0.01 0.18 0.04 -0.00 0.02 -0.03 0.00 -0.02 4 1 -0.02 -0.15 0.19 0.11 0.01 0.04 0.09 0.06 -0.00 5 6 -0.05 -0.02 0.17 0.07 0.01 0.05 -0.03 0.00 -0.01 6 1 -0.03 0.02 0.13 -0.11 -0.10 0.46 -0.11 -0.09 0.18 7 1 -0.10 -0.20 0.18 0.51 0.18 0.07 0.16 0.09 -0.00 8 1 -0.06 0.06 0.33 -0.13 -0.03 -0.31 -0.16 0.01 -0.18 9 1 0.01 0.20 -0.01 -0.01 0.00 -0.01 -0.06 0.01 -0.04 10 6 0.04 -0.03 -0.17 -0.05 0.00 -0.05 0.04 -0.01 0.03 11 1 0.02 0.06 -0.13 0.08 -0.11 -0.28 -0.09 0.08 0.26 12 1 0.04 0.01 -0.35 0.05 -0.00 0.20 -0.04 0.01 -0.19 13 1 0.08 -0.22 -0.16 -0.31 0.15 -0.10 0.30 -0.12 0.09 14 6 0.05 -0.04 -0.18 -0.05 0.01 -0.02 0.05 -0.02 0.05 15 1 0.03 0.01 -0.12 -0.06 0.10 0.04 -0.09 0.13 0.44 16 1 0.07 -0.25 -0.20 -0.01 -0.04 -0.02 0.42 -0.28 0.06 17 1 0.07 0.05 -0.37 -0.14 0.02 -0.09 -0.14 0.05 -0.30 18 1 0.00 0.22 0.00 -0.02 -0.01 -0.01 -0.06 0.00 -0.03 4 5 6 A A A Frequencies -- 232.2569 279.7152 305.9032 Red. masses -- 1.2420 1.5018 1.1318 Frc consts -- 0.0395 0.0692 0.0624 IR Inten -- 0.1315 4.9060 98.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.01 -0.04 0.00 -0.02 0.02 -0.03 2 6 0.01 0.02 0.00 0.00 -0.04 -0.01 -0.02 0.01 -0.02 3 8 -0.03 0.01 -0.05 0.11 0.01 -0.01 -0.05 -0.01 0.01 4 1 -0.10 0.02 -0.06 0.46 0.17 0.05 0.83 0.34 0.15 5 6 -0.08 -0.01 0.01 0.04 -0.02 0.03 -0.03 0.01 0.00 6 1 -0.03 -0.03 -0.12 0.15 0.14 -0.22 -0.05 -0.00 0.05 7 1 -0.23 -0.09 0.01 -0.22 -0.19 0.03 0.00 -0.00 0.01 8 1 -0.07 0.04 0.14 0.21 -0.00 0.30 -0.06 0.02 -0.01 9 1 0.01 0.03 0.02 -0.02 -0.04 0.00 -0.04 0.01 -0.03 10 6 0.03 0.01 0.02 -0.13 0.05 0.01 0.03 -0.00 0.02 11 1 0.21 -0.27 -0.32 -0.12 0.16 0.01 0.03 -0.09 0.02 12 1 0.25 0.02 0.44 -0.24 -0.01 0.01 0.10 0.02 0.07 13 1 -0.35 0.27 -0.06 -0.13 0.08 0.01 0.03 0.04 0.02 14 6 0.07 -0.04 0.00 -0.05 0.00 -0.03 0.03 -0.04 -0.00 15 1 0.00 0.02 0.19 -0.10 0.20 0.19 0.06 -0.17 -0.14 16 1 0.26 -0.21 0.01 0.14 -0.21 -0.03 -0.09 0.09 -0.00 17 1 0.02 0.03 -0.20 -0.22 0.05 -0.30 0.16 -0.05 0.15 18 1 0.04 -0.00 0.01 0.01 -0.04 -0.01 -0.05 0.02 -0.02 7 8 9 A A A Frequencies -- 358.4105 363.7628 409.8262 Red. masses -- 2.0969 2.1291 2.5201 Frc consts -- 0.1587 0.1660 0.2494 IR Inten -- 1.5992 10.1497 3.9609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.07 0.02 0.02 0.18 -0.13 -0.07 0.02 2 6 -0.07 -0.00 -0.06 0.02 -0.03 0.16 -0.09 0.08 -0.00 3 8 -0.10 -0.02 0.02 -0.05 -0.01 -0.07 0.06 0.17 -0.01 4 1 -0.02 -0.06 0.03 0.17 0.29 -0.04 -0.12 0.15 -0.04 5 6 0.16 0.06 0.03 0.02 0.09 -0.06 0.07 0.04 -0.00 6 1 0.23 0.37 -0.10 0.06 0.03 -0.16 0.08 0.28 0.01 7 1 0.05 -0.11 0.04 -0.07 0.35 -0.09 0.13 0.11 -0.00 8 1 0.41 -0.00 0.26 0.07 -0.01 -0.21 0.30 -0.12 -0.04 9 1 -0.06 0.00 -0.08 0.15 0.01 0.20 -0.16 -0.09 0.02 10 6 0.13 -0.08 0.03 0.04 -0.07 -0.05 -0.09 -0.16 -0.01 11 1 0.12 -0.33 0.03 0.09 -0.02 -0.12 -0.07 -0.21 -0.05 12 1 0.32 -0.00 0.15 0.13 0.02 -0.23 0.00 -0.10 -0.06 13 1 0.14 0.01 0.03 -0.04 -0.33 -0.07 -0.13 -0.26 -0.01 14 6 -0.12 0.05 0.01 -0.07 -0.03 -0.05 0.11 -0.07 0.01 15 1 -0.15 0.17 0.15 -0.02 0.16 -0.08 0.03 -0.41 0.02 16 1 0.01 0.02 0.02 -0.16 -0.28 -0.08 0.18 -0.13 0.01 17 1 -0.26 0.03 -0.07 -0.14 0.03 -0.27 0.44 0.05 -0.01 18 1 -0.14 0.02 -0.06 0.17 -0.09 0.17 -0.09 0.10 -0.00 10 11 12 A A A Frequencies -- 471.9378 522.3119 784.7285 Red. masses -- 3.7863 2.4550 2.0757 Frc consts -- 0.4969 0.3946 0.7531 IR Inten -- 16.4765 4.2378 4.0402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.13 -0.04 0.09 -0.01 -0.09 -0.05 0.00 -0.15 2 6 -0.07 -0.12 -0.03 -0.11 0.01 0.13 0.06 -0.02 0.17 3 8 0.27 -0.03 0.04 -0.01 0.14 -0.04 0.01 -0.06 -0.02 4 1 -0.12 -0.25 -0.02 -0.18 0.29 -0.07 -0.07 0.14 -0.04 5 6 -0.12 0.20 0.01 0.05 -0.11 -0.00 -0.05 0.08 -0.02 6 1 -0.11 0.17 -0.03 0.01 -0.15 0.10 -0.13 0.29 0.19 7 1 -0.16 0.23 -0.00 0.14 -0.28 0.02 0.15 -0.19 0.03 8 1 -0.12 0.20 -0.01 -0.05 -0.01 0.08 -0.02 0.13 0.15 9 1 -0.17 0.21 -0.05 0.24 -0.02 -0.07 0.15 -0.03 -0.12 10 6 0.09 0.03 0.00 0.08 0.10 0.00 -0.07 -0.08 -0.01 11 1 0.03 -0.25 0.10 0.02 0.12 0.11 -0.19 -0.27 0.19 12 1 0.33 0.15 0.01 -0.03 0.03 0.09 -0.03 -0.09 0.13 13 1 0.21 -0.00 0.03 0.19 0.27 0.02 0.15 0.13 0.03 14 6 -0.11 -0.17 0.01 -0.10 -0.14 -0.00 0.09 0.08 0.02 15 1 -0.09 -0.22 -0.05 -0.06 -0.24 -0.15 0.25 0.31 -0.23 16 1 -0.16 -0.16 0.01 -0.27 -0.39 -0.04 -0.22 -0.16 -0.03 17 1 -0.06 -0.17 0.04 0.12 -0.00 -0.15 0.07 0.16 -0.18 18 1 -0.14 -0.19 -0.05 -0.20 -0.06 0.12 -0.03 -0.14 0.15 13 14 15 A A A Frequencies -- 895.9952 938.7531 950.6986 Red. masses -- 2.4799 1.3251 1.5764 Frc consts -- 1.1730 0.6880 0.8395 IR Inten -- 3.6961 4.0742 6.2011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.01 0.05 0.06 -0.04 -0.00 0.09 0.01 0.00 2 6 -0.10 0.00 0.06 -0.06 0.01 -0.01 -0.09 0.04 -0.01 3 8 0.05 -0.11 -0.02 0.01 -0.04 -0.01 0.03 -0.08 -0.02 4 1 0.01 -0.04 -0.03 0.03 -0.03 -0.01 0.03 -0.08 -0.02 5 6 0.02 -0.15 -0.01 -0.02 0.03 0.07 0.04 0.08 -0.03 6 1 0.04 0.03 -0.05 0.07 -0.03 -0.16 -0.00 -0.26 0.07 7 1 0.07 0.04 -0.03 -0.18 0.41 0.02 -0.03 -0.25 0.00 8 1 0.26 -0.36 -0.15 0.06 -0.13 -0.17 -0.31 0.39 0.18 9 1 -0.21 0.03 0.05 0.09 0.33 -0.01 0.08 -0.24 0.01 10 6 0.05 0.16 -0.03 0.03 -0.06 -0.04 -0.02 -0.04 0.06 11 1 0.05 -0.05 -0.04 -0.05 0.12 0.12 0.07 0.04 -0.11 12 1 0.33 0.33 -0.14 -0.31 -0.30 0.24 0.01 0.02 -0.11 13 1 0.09 -0.02 -0.02 0.12 0.38 -0.03 -0.18 -0.28 0.03 14 6 0.04 0.14 0.01 -0.02 0.06 -0.00 -0.04 0.08 0.01 15 1 0.04 -0.05 -0.09 -0.07 -0.16 0.00 -0.12 -0.27 0.01 16 1 0.01 -0.13 -0.02 0.05 -0.07 -0.01 0.06 -0.12 -0.00 17 1 0.36 0.32 -0.18 0.22 0.17 -0.08 0.34 0.26 -0.11 18 1 -0.12 -0.15 0.05 -0.10 -0.04 -0.01 -0.14 -0.04 -0.02 16 17 18 A A A Frequencies -- 975.2055 998.8445 1081.2820 Red. masses -- 1.4500 1.2429 3.3855 Frc consts -- 0.8125 0.7306 2.3321 IR Inten -- 3.7401 10.9609 21.3894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 -0.01 0.00 0.02 0.00 0.18 -0.02 2 6 -0.00 0.04 0.01 -0.00 0.03 0.06 0.10 0.30 -0.02 3 8 0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.04 -0.12 -0.04 4 1 0.00 0.00 -0.01 -0.02 0.11 -0.02 0.09 -0.19 -0.03 5 6 -0.11 0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.11 -0.04 6 1 -0.19 0.54 0.20 -0.04 0.04 0.07 0.00 0.14 -0.01 7 1 0.21 -0.09 0.02 0.08 -0.12 -0.00 0.17 -0.08 -0.03 8 1 0.20 -0.09 0.11 -0.00 0.03 0.05 0.20 -0.24 -0.06 9 1 0.06 -0.31 0.02 0.32 0.04 0.07 -0.08 0.37 -0.04 10 6 0.11 0.03 0.01 -0.04 0.01 -0.05 -0.05 -0.08 0.05 11 1 0.22 0.43 -0.16 -0.17 -0.27 0.17 -0.03 0.03 -0.00 12 1 -0.20 -0.12 -0.05 0.13 0.07 0.08 -0.12 -0.11 0.02 13 1 -0.14 0.04 -0.04 0.22 0.14 0.01 -0.16 -0.11 0.02 14 6 -0.03 -0.01 -0.01 -0.05 0.00 -0.07 -0.10 -0.10 0.10 15 1 -0.08 -0.10 0.07 -0.25 -0.29 0.24 -0.04 -0.10 -0.05 16 1 0.07 0.03 0.01 0.34 0.25 -0.00 -0.35 -0.37 0.06 17 1 0.03 -0.00 0.03 0.05 -0.06 0.17 -0.07 -0.03 -0.06 18 1 0.08 0.06 0.02 0.36 0.21 0.10 0.14 0.28 -0.03 19 20 21 A A A Frequencies -- 1095.8304 1156.4682 1193.7516 Red. masses -- 1.5075 2.1515 2.0163 Frc consts -- 1.0666 1.6954 1.6929 IR Inten -- 89.5299 6.3720 8.4524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.01 0.20 0.08 -0.05 -0.08 0.14 2 6 -0.09 0.05 0.08 -0.12 -0.11 -0.01 -0.12 0.12 -0.07 3 8 0.05 -0.08 -0.01 0.01 0.03 0.01 0.03 -0.02 -0.02 4 1 -0.22 0.51 -0.07 0.07 -0.14 0.02 0.11 -0.27 -0.01 5 6 0.03 0.00 0.02 -0.01 -0.07 -0.10 0.04 0.04 -0.03 6 1 0.07 -0.14 -0.07 -0.08 0.14 0.12 -0.02 -0.12 0.09 7 1 -0.09 0.07 0.00 0.28 -0.33 -0.04 -0.00 -0.18 -0.01 8 1 -0.05 0.02 -0.05 0.14 -0.07 0.10 -0.11 0.19 0.11 9 1 -0.18 0.05 -0.06 0.31 0.40 0.12 0.23 -0.24 0.19 10 6 0.03 -0.02 0.03 0.02 -0.09 0.04 0.01 0.00 -0.10 11 1 0.09 0.16 -0.08 0.03 0.17 0.02 -0.11 -0.01 0.14 12 1 -0.08 -0.05 -0.04 -0.23 -0.22 0.07 0.03 -0.04 0.16 13 1 -0.12 -0.05 -0.00 -0.14 0.00 0.01 0.26 0.34 -0.05 14 6 0.06 -0.04 -0.06 0.05 0.02 -0.06 0.08 -0.05 0.05 15 1 0.06 0.22 0.07 0.05 0.14 0.02 0.21 0.31 -0.10 16 1 0.09 0.31 -0.02 0.14 0.22 -0.03 -0.27 -0.02 0.01 17 1 -0.25 -0.22 0.13 -0.04 -0.04 0.03 -0.25 -0.12 -0.07 18 1 -0.29 0.33 0.06 -0.10 -0.30 -0.01 -0.05 0.05 -0.06 22 23 24 A A A Frequencies -- 1206.7215 1288.9594 1346.9042 Red. masses -- 1.6563 1.5480 1.3237 Frc consts -- 1.4210 1.5153 1.4149 IR Inten -- 0.3595 6.3976 9.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.02 0.09 -0.00 0.12 -0.05 -0.04 -0.03 2 6 -0.08 0.03 -0.03 0.06 -0.06 -0.09 -0.05 -0.07 -0.08 3 8 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.01 -0.01 0.02 4 1 0.03 -0.10 -0.01 -0.22 0.53 -0.02 -0.11 0.25 -0.01 5 6 -0.09 -0.02 0.06 -0.04 -0.00 -0.06 0.01 0.01 0.00 6 1 -0.03 0.28 -0.04 -0.10 0.15 0.12 0.01 -0.03 -0.01 7 1 0.04 0.28 0.03 0.16 -0.14 -0.02 -0.02 -0.03 0.00 8 1 0.19 -0.24 -0.07 0.08 0.01 0.13 -0.02 0.01 -0.03 9 1 0.51 -0.09 0.02 -0.31 0.11 0.06 0.42 0.31 0.02 10 6 -0.09 0.04 0.04 -0.03 0.01 -0.05 0.01 0.01 0.05 11 1 -0.05 -0.26 -0.03 -0.11 -0.13 0.09 0.09 0.07 -0.10 12 1 0.23 0.23 -0.09 0.05 0.00 0.12 0.01 0.05 -0.10 13 1 0.01 -0.28 0.06 0.14 0.06 -0.01 -0.06 -0.07 0.03 14 6 0.03 -0.01 -0.01 -0.02 0.02 0.03 0.01 0.01 0.08 15 1 0.06 0.12 -0.02 0.00 -0.08 -0.07 0.13 0.07 -0.17 16 1 -0.05 0.07 -0.01 -0.04 -0.12 0.01 -0.10 -0.09 0.05 17 1 -0.11 -0.06 -0.01 0.07 0.09 -0.06 0.04 0.12 -0.17 18 1 -0.30 -0.01 -0.06 -0.41 0.30 -0.13 0.49 0.47 -0.01 25 26 27 A A A Frequencies -- 1364.9386 1404.7412 1424.5199 Red. masses -- 1.4153 1.4462 1.2258 Frc consts -- 1.5536 1.6814 1.4655 IR Inten -- 5.1387 0.8272 17.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 0.01 -0.14 -0.01 0.01 -0.01 -0.03 0.00 2 6 0.01 0.05 0.04 0.13 0.01 -0.03 0.01 -0.01 0.04 3 8 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.03 4 1 0.07 -0.16 0.01 -0.05 0.11 -0.01 0.12 -0.27 -0.00 5 6 0.01 0.02 -0.06 0.04 -0.01 0.01 -0.02 0.05 0.00 6 1 -0.08 0.09 0.15 0.01 -0.02 0.05 -0.00 -0.23 -0.05 7 1 -0.01 -0.08 -0.04 -0.17 0.01 -0.01 0.08 -0.21 0.04 8 1 -0.08 0.16 0.12 -0.10 0.04 -0.06 0.17 -0.11 -0.07 9 1 -0.11 0.84 -0.03 0.66 0.01 0.11 -0.02 0.08 0.01 10 6 -0.02 0.03 0.04 0.03 -0.00 0.02 0.05 0.08 -0.02 11 1 0.08 0.03 -0.12 0.02 0.07 0.02 -0.07 -0.33 0.15 12 1 0.11 0.12 -0.08 -0.02 -0.00 -0.07 -0.31 -0.16 0.12 13 1 0.03 -0.08 0.04 -0.12 0.03 -0.01 -0.18 -0.30 -0.05 14 6 0.01 -0.00 -0.02 -0.03 0.01 -0.01 -0.04 -0.04 0.01 15 1 -0.03 -0.02 0.06 -0.04 -0.09 -0.03 0.07 0.25 -0.07 16 1 -0.00 0.02 -0.02 0.10 -0.07 -0.01 0.16 0.13 0.04 17 1 -0.06 -0.06 0.06 0.01 -0.02 0.07 0.24 0.08 -0.02 18 1 -0.12 -0.16 0.02 -0.62 -0.05 -0.11 -0.17 0.34 0.03 28 29 30 A A A Frequencies -- 1429.8599 1435.6704 1449.2035 Red. masses -- 1.2191 1.2720 1.2240 Frc consts -- 1.4685 1.5448 1.5146 IR Inten -- 10.5007 24.2753 15.9087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.04 -0.02 -0.07 0.04 -0.02 0.03 -0.03 3 8 -0.00 0.02 -0.03 0.00 0.02 -0.04 0.00 -0.01 0.02 4 1 0.11 -0.27 -0.00 0.13 -0.30 -0.00 -0.07 0.16 0.00 5 6 0.02 -0.05 -0.02 0.02 -0.04 -0.01 0.05 -0.08 -0.02 6 1 -0.03 0.20 0.12 -0.02 0.20 0.10 -0.04 0.35 0.19 7 1 -0.11 0.24 -0.05 -0.11 0.17 -0.04 -0.20 0.36 -0.08 8 1 -0.14 0.13 0.13 -0.14 0.10 0.07 -0.28 0.22 0.17 9 1 -0.07 -0.05 -0.00 -0.03 -0.03 0.00 -0.01 -0.02 0.00 10 6 -0.04 -0.06 0.01 0.02 0.02 -0.01 0.05 0.06 -0.02 11 1 0.04 0.24 -0.10 -0.02 -0.08 0.06 -0.07 -0.28 0.15 12 1 0.23 0.11 -0.07 -0.11 -0.06 0.04 -0.27 -0.14 0.11 13 1 0.14 0.23 0.03 -0.08 -0.08 -0.02 -0.17 -0.25 -0.05 14 6 -0.06 -0.05 0.01 0.06 0.08 -0.01 -0.01 -0.03 0.02 15 1 0.09 0.30 -0.12 -0.08 -0.31 0.12 0.04 0.08 -0.06 16 1 0.23 0.20 0.06 -0.22 -0.31 -0.07 0.04 0.17 0.03 17 1 0.32 0.12 -0.07 -0.31 -0.13 0.16 0.06 0.06 -0.14 18 1 -0.15 0.37 0.04 -0.11 0.53 0.06 0.15 -0.24 -0.02 31 32 33 A A A Frequencies -- 1518.9820 1519.9902 1524.0164 Red. masses -- 1.0500 1.0500 1.0542 Frc consts -- 1.4274 1.4293 1.4426 IR Inten -- 1.1930 0.9900 3.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 2 6 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.03 0.01 -0.01 3 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 4 1 0.01 -0.04 -0.00 -0.01 0.02 -0.00 -0.01 0.05 0.00 5 6 -0.02 -0.01 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 6 1 0.12 0.10 -0.32 0.00 -0.25 -0.07 0.01 -0.06 -0.07 7 1 0.29 -0.03 0.04 0.28 0.32 -0.02 0.14 0.14 -0.01 8 1 -0.17 0.09 -0.02 0.14 0.08 0.42 0.02 0.05 0.17 9 1 -0.00 0.07 -0.00 0.05 -0.01 0.01 -0.01 0.02 -0.01 10 6 0.03 -0.02 -0.02 0.02 -0.00 0.03 0.02 -0.01 -0.01 11 1 -0.22 0.22 0.42 0.02 -0.22 -0.01 -0.13 0.07 0.25 12 1 0.27 0.11 0.04 -0.13 0.02 -0.37 0.13 0.06 -0.03 13 1 -0.42 0.01 -0.10 -0.11 0.27 -0.01 -0.26 0.03 -0.06 14 6 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.03 0.03 -0.01 15 1 -0.03 -0.16 0.01 -0.11 0.11 0.32 0.13 0.22 -0.25 16 1 -0.09 0.26 0.02 -0.29 0.04 -0.03 0.35 -0.47 -0.01 17 1 -0.09 0.08 -0.28 0.18 0.04 0.01 0.04 -0.16 0.48 18 1 -0.04 0.04 0.01 -0.02 0.02 -0.01 0.10 -0.05 -0.00 34 35 36 A A A Frequencies -- 1528.6346 1537.1758 1545.6456 Red. masses -- 1.0440 1.0514 1.0513 Frc consts -- 1.4373 1.4638 1.4798 IR Inten -- 13.4654 1.8910 8.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 2 6 -0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.01 3 8 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.03 0.05 -0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 5 6 0.02 0.01 -0.00 0.01 0.03 -0.03 -0.02 0.00 -0.03 6 1 -0.08 0.01 0.22 -0.19 -0.17 0.45 -0.07 -0.35 0.11 7 1 -0.27 -0.06 -0.02 -0.40 -0.01 -0.04 0.09 0.31 -0.04 8 1 0.07 -0.08 -0.11 0.31 -0.17 0.01 0.28 0.01 0.41 9 1 0.03 0.01 -0.01 -0.05 -0.02 -0.02 0.07 -0.01 -0.01 10 6 0.00 -0.01 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.03 11 1 -0.11 0.24 0.20 -0.11 -0.06 0.22 0.01 0.28 -0.03 12 1 0.21 0.04 0.24 0.08 0.09 -0.28 0.12 -0.03 0.43 13 1 -0.13 -0.17 -0.04 -0.30 0.23 -0.06 0.15 -0.33 0.02 14 6 0.01 -0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.01 15 1 -0.13 0.28 0.44 0.04 -0.16 -0.16 0.01 -0.15 -0.10 16 1 -0.35 -0.08 -0.06 0.08 0.11 0.03 0.05 0.08 0.02 17 1 0.34 0.03 0.18 -0.18 0.01 -0.17 -0.14 0.01 -0.13 18 1 0.06 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.00 0.01 37 38 39 A A A Frequencies -- 2977.9180 3035.0004 3040.0629 Red. masses -- 1.0821 1.0487 1.0388 Frc consts -- 5.6537 5.6916 5.6563 IR Inten -- 27.2510 12.9823 20.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.02 -0.03 -0.02 6 1 -0.03 -0.00 -0.01 -0.07 -0.00 -0.03 -0.37 0.00 -0.16 7 1 0.00 -0.01 -0.06 -0.01 0.01 0.11 -0.04 0.05 0.57 8 1 0.02 0.02 -0.01 0.04 0.07 -0.03 0.18 0.26 -0.13 9 1 -0.13 0.02 0.98 0.00 0.00 0.01 0.00 -0.00 -0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 11 1 -0.03 0.01 -0.02 -0.04 0.00 -0.02 0.29 -0.02 0.18 12 1 0.01 -0.02 -0.00 0.01 -0.03 -0.01 -0.11 0.19 0.05 13 1 0.01 -0.00 -0.06 -0.01 0.00 0.07 0.09 -0.01 -0.46 14 6 -0.00 -0.00 0.00 0.02 0.02 -0.04 -0.00 -0.00 0.00 15 1 0.01 -0.00 0.01 -0.30 0.07 -0.14 0.02 -0.00 0.01 16 1 0.00 0.00 -0.03 -0.07 -0.06 0.79 0.01 0.01 -0.07 17 1 -0.00 0.01 0.00 0.11 -0.30 -0.13 -0.00 0.01 0.00 18 1 0.01 0.00 -0.11 0.03 0.01 -0.30 -0.00 -0.00 0.01 40 41 42 A A A Frequencies -- 3044.1697 3051.2015 3100.0595 Red. masses -- 1.0455 1.0733 1.1005 Frc consts -- 5.7086 5.8870 6.2313 IR Inten -- 10.6579 54.1472 2.6433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.03 0.01 0.00 -0.07 0.00 0.00 -0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 5 6 0.01 -0.02 -0.02 0.01 -0.01 -0.00 0.03 -0.01 0.05 6 1 -0.25 0.00 -0.11 -0.14 0.00 -0.06 -0.43 0.00 -0.17 7 1 -0.03 0.04 0.41 -0.01 0.02 0.16 0.04 -0.04 -0.39 8 1 0.12 0.18 -0.08 0.08 0.12 -0.06 0.08 0.11 -0.04 9 1 0.00 -0.00 -0.02 -0.01 0.00 0.10 -0.00 -0.00 0.01 10 6 0.03 0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.01 -0.06 11 1 -0.33 0.02 -0.20 -0.19 0.01 -0.11 0.52 -0.03 0.29 12 1 0.12 -0.22 -0.06 0.06 -0.12 -0.03 -0.05 0.09 0.01 13 1 -0.10 0.01 0.53 -0.04 0.00 0.22 -0.10 0.01 0.47 14 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.12 -0.03 0.05 -0.15 0.04 -0.07 -0.01 0.00 -0.00 16 1 0.02 0.02 -0.21 -0.01 -0.01 0.10 0.00 0.00 -0.01 17 1 -0.04 0.11 0.05 0.07 -0.16 -0.07 0.00 -0.01 -0.00 18 1 0.04 0.01 -0.35 -0.09 -0.03 0.84 -0.00 0.00 0.01 43 44 45 A A A Frequencies -- 3106.1770 3109.7717 3121.6410 Red. masses -- 1.0994 1.0938 1.1006 Frc consts -- 6.2498 6.2323 6.3188 IR Inten -- 61.2650 47.3563 40.9557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.03 0.01 -0.06 0.01 0.01 -0.01 -0.06 -0.05 0.03 6 1 0.54 -0.01 0.21 -0.05 0.00 -0.03 0.37 -0.02 0.17 7 1 -0.04 0.05 0.47 -0.01 0.02 0.12 0.00 -0.03 -0.19 8 1 -0.08 -0.11 0.04 -0.11 -0.17 0.07 0.41 0.64 -0.29 9 1 -0.01 0.00 0.10 -0.00 0.00 0.04 0.01 -0.00 -0.03 10 6 -0.02 -0.01 -0.05 -0.00 0.00 -0.01 0.00 -0.00 -0.00 11 1 0.41 -0.02 0.23 0.05 -0.00 0.03 0.00 0.00 0.00 12 1 -0.05 0.08 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 13 1 -0.08 0.01 0.37 -0.01 0.00 0.06 -0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.02 -0.03 -0.07 -0.03 0.01 -0.02 15 1 -0.08 0.02 -0.03 0.45 -0.11 0.18 0.31 -0.07 0.13 16 1 0.00 0.00 -0.05 -0.05 -0.05 0.51 -0.01 -0.01 0.12 17 1 0.03 -0.07 -0.03 -0.20 0.55 0.21 0.00 -0.02 -0.01 18 1 0.00 -0.00 0.03 -0.02 -0.01 0.17 -0.00 -0.00 0.02 46 47 48 A A A Frequencies -- 3136.1300 3143.6414 3714.6749 Red. masses -- 1.1023 1.0991 1.0657 Frc consts -- 6.3876 6.3998 8.6644 IR Inten -- 21.3640 21.2986 6.4458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.06 4 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.17 0.02 0.98 5 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 -0.09 0.00 -0.04 -0.01 0.00 -0.01 -0.00 0.00 0.00 7 1 0.00 0.01 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.13 -0.20 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.06 -0.07 -0.02 0.00 0.00 -0.00 11 1 -0.01 -0.00 -0.01 -0.27 0.00 -0.16 -0.00 0.00 -0.00 12 1 -0.02 0.04 0.01 -0.42 0.80 0.19 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.01 -0.03 -0.01 0.19 -0.00 0.00 0.00 14 6 -0.07 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.61 -0.13 0.27 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 16 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.21 -0.59 -0.24 -0.01 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.858303 615.082132 945.267846 X 0.996695 0.080677 -0.009462 Y -0.080611 0.996720 0.007138 Z 0.010007 -0.006352 0.999930 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20778 0.14082 0.09163 Rotational constants (GHZ): 4.32939 2.93415 1.90924 Zero-point vibrational energy 434489.9 (Joules/Mol) 103.84558 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.24 302.95 322.45 334.17 402.45 (Kelvin) 440.13 515.67 523.37 589.65 679.01 751.49 1129.05 1289.14 1350.66 1367.84 1403.10 1437.11 1555.72 1576.66 1663.90 1717.54 1736.20 1854.53 1937.89 1963.84 2021.11 2049.57 2057.25 2065.61 2085.08 2185.48 2186.93 2192.72 2199.36 2211.65 2223.84 4284.56 4366.69 4373.97 4379.88 4390.00 4460.29 4469.10 4474.27 4491.35 4512.19 4523.00 5344.59 Zero-point correction= 0.165488 (Hartree/Particle) Thermal correction to Energy= 0.173478 Thermal correction to Enthalpy= 0.174422 Thermal correction to Gibbs Free Energy= 0.134213 Sum of electronic and zero-point Energies= -272.814652 Sum of electronic and thermal Energies= -272.806662 Sum of electronic and thermal Enthalpies= -272.805718 Sum of electronic and thermal Free Energies= -272.845928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.859 29.143 84.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.985 Vibrational 107.082 23.182 18.303 Vibration 1 0.601 1.960 3.789 Vibration 2 0.643 1.825 2.039 Vibration 3 0.649 1.804 1.926 Vibration 4 0.653 1.792 1.861 Vibration 5 0.680 1.711 1.535 Vibration 6 0.696 1.662 1.384 Vibration 7 0.733 1.558 1.129 Vibration 8 0.737 1.547 1.106 Vibration 9 0.774 1.449 0.927 Vibration 10 0.829 1.312 0.732 Vibration 11 0.877 1.201 0.605 Q Log10(Q) Ln(Q) Total Bot 0.184729D-61 -61.733465 -142.146557 Total V=0 0.243151D+15 14.385877 33.124706 Vib (Bot) 0.322564D-74 -74.491384 -171.522751 Vib (Bot) 1 0.244230D+01 0.387798 0.892939 Vib (Bot) 2 0.943043D+00 -0.025468 -0.058643 Vib (Bot) 3 0.881060D+00 -0.054995 -0.126630 Vib (Bot) 4 0.847178D+00 -0.072025 -0.165845 Vib (Bot) 5 0.687451D+00 -0.162758 -0.374765 Vib (Bot) 6 0.619608D+00 -0.207883 -0.478669 Vib (Bot) 7 0.511938D+00 -0.290782 -0.669551 Vib (Bot) 8 0.502607D+00 -0.298772 -0.687948 Vib (Bot) 9 0.431756D+00 -0.364762 -0.839895 Vib (Bot) 10 0.356823D+00 -0.447547 -1.030515 Vib (Bot) 11 0.308381D+00 -0.510912 -1.176419 Vib (V=0) 0.424579D+02 1.627958 3.748512 Vib (V=0) 1 0.299295D+01 0.476100 1.096260 Vib (V=0) 2 0.156739D+01 0.195178 0.449415 Vib (V=0) 3 0.151305D+01 0.179853 0.414126 Vib (V=0) 4 0.148372D+01 0.171353 0.394554 Vib (V=0) 5 0.135005D+01 0.130351 0.300143 Vib (V=0) 6 0.129619D+01 0.112668 0.259427 Vib (V=0) 7 0.121560D+01 0.084790 0.195236 Vib (V=0) 8 0.120895D+01 0.082409 0.189754 Vib (V=0) 9 0.116062D+01 0.064688 0.148951 Vib (V=0) 10 0.111427D+01 0.046989 0.108196 Vib (V=0) 11 0.108745D+01 0.036410 0.083837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.176232D+06 5.246084 12.079554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006598 -0.000002915 0.000004347 2 6 -0.000001158 0.000003331 -0.000008178 3 8 0.000009470 -0.000004594 0.000002357 4 1 -0.000000029 0.000000612 -0.000001987 5 6 -0.000006884 -0.000000241 -0.000002405 6 1 -0.000001447 -0.000000377 0.000001161 7 1 -0.000000718 -0.000000138 0.000000988 8 1 -0.000000634 0.000000850 0.000002545 9 1 -0.000003427 -0.000002532 0.000002105 10 6 0.000000320 0.000000143 0.000000909 11 1 -0.000000711 -0.000001120 -0.000001323 12 1 -0.000000400 0.000000421 -0.000000881 13 1 0.000000362 -0.000000436 -0.000000271 14 6 -0.000003056 0.000000489 0.000000779 15 1 0.000001418 -0.000000310 0.000000005 16 1 -0.000001491 0.000002184 -0.000000069 17 1 -0.000000272 0.000002912 0.000000867 18 1 0.000002057 0.000001722 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009470 RMS 0.000002729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008296 RMS 0.000001990 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 --- 0.00205 0.00247 0.00294 0.00349 0.00397 Eigenvalues --- 0.03364 0.03924 0.04348 0.04466 0.04669 Eigenvalues --- 0.04729 0.04780 0.04828 0.04905 0.05034 Eigenvalues --- 0.05657 0.07015 0.11944 0.12327 0.12589 Eigenvalues --- 0.12767 0.13441 0.13937 0.14458 0.14799 Eigenvalues --- 0.15371 0.16470 0.18289 0.18998 0.20412 Eigenvalues --- 0.21733 0.27468 0.28553 0.28797 0.30253 Eigenvalues --- 0.32067 0.32409 0.33213 0.33313 0.33490 Eigenvalues --- 0.33775 0.34043 0.34381 0.34687 0.34908 Eigenvalues --- 0.35096 0.36583 0.49724 Angle between quadratic step and forces= 72.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006282 RMS(Int)= 0.00000000 Iteration 2 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 2.92052 -0.00001 0.00000 -0.00002 -0.00002 2.92050 R2 2.90440 0.00001 0.00000 0.00003 0.00003 2.90442 R3 2.08597 -0.00000 0.00000 -0.00001 -0.00001 2.08596 R4 2.90206 0.00000 0.00000 -0.00000 -0.00000 2.90206 R5 2.70834 0.00001 0.00000 0.00003 0.00003 2.70837 R6 2.89365 0.00001 0.00000 0.00002 0.00002 2.89367 R7 2.07545 -0.00000 0.00000 -0.00001 -0.00001 2.07544 R8 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 R9 2.07120 -0.00000 0.00000 -0.00000 -0.00000 2.07120 R10 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 R11 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R12 2.07156 0.00000 0.00000 0.00000 0.00000 2.07157 R13 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R14 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R15 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 R16 2.07728 0.00000 0.00000 0.00000 0.00000 2.07729 R17 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 A1 1.96259 -0.00000 0.00000 -0.00002 -0.00002 1.96257 A2 1.86287 -0.00000 0.00000 -0.00001 -0.00001 1.86286 A3 1.93374 -0.00000 0.00000 0.00001 0.00001 1.93376 A4 1.88274 -0.00000 0.00000 -0.00002 -0.00002 1.88272 A5 1.93096 0.00000 0.00000 0.00003 0.00003 1.93099 A6 1.88741 -0.00000 0.00000 0.00001 0.00001 1.88742 A7 1.93878 -0.00000 0.00000 0.00001 0.00001 1.93878 A8 1.99284 -0.00000 0.00000 0.00001 0.00001 1.99286 A9 1.88951 -0.00000 0.00000 -0.00001 -0.00001 1.88950 A10 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A11 1.81387 -0.00000 0.00000 -0.00002 -0.00002 1.81385 A12 1.90103 -0.00000 0.00000 -0.00001 -0.00001 1.90102 A13 1.86763 -0.00000 0.00000 -0.00001 -0.00001 1.86762 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93513 0.00000 0.00000 0.00001 0.00001 1.93513 A16 1.96326 -0.00000 0.00000 -0.00002 -0.00002 1.96324 A17 1.87383 -0.00000 0.00000 0.00001 0.00001 1.87384 A18 1.87647 0.00000 0.00000 0.00001 0.00001 1.87647 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.93621 0.00000 0.00000 0.00001 0.00001 1.93622 A21 1.93905 -0.00000 0.00000 -0.00001 -0.00001 1.93905 A22 1.93091 0.00000 0.00000 0.00001 0.00001 1.93092 A23 1.89764 -0.00000 0.00000 -0.00000 -0.00000 1.89764 A24 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A25 1.87949 -0.00000 0.00000 -0.00001 -0.00001 1.87949 A26 1.91150 -0.00000 0.00000 -0.00001 -0.00001 1.91148 A27 1.93450 0.00000 0.00000 0.00002 0.00002 1.93452 A28 1.95973 0.00000 0.00000 0.00002 0.00002 1.95975 A29 1.88676 -0.00000 0.00000 -0.00000 -0.00000 1.88676 A30 1.88933 -0.00000 0.00000 -0.00000 -0.00000 1.88933 A31 1.87998 -0.00000 0.00000 -0.00002 -0.00002 1.87995 D1 3.11361 -0.00000 0.00000 -0.00007 -0.00007 3.11354 D2 -0.98799 0.00000 0.00000 -0.00003 -0.00003 -0.98802 D3 1.13256 0.00000 0.00000 -0.00005 -0.00005 1.13251 D4 -1.10838 -0.00000 0.00000 -0.00011 -0.00011 -1.10849 D5 1.07321 0.00000 0.00000 -0.00007 -0.00007 1.07314 D6 -3.08943 -0.00000 0.00000 -0.00009 -0.00009 -3.08952 D7 0.94262 -0.00000 0.00000 -0.00010 -0.00010 0.94252 D8 3.12421 0.00000 0.00000 -0.00006 -0.00006 3.12415 D9 -1.03843 -0.00000 0.00000 -0.00008 -0.00008 -1.03851 D10 -3.07872 -0.00000 0.00000 -0.00009 -0.00009 -3.07881 D11 -1.00317 -0.00000 0.00000 -0.00007 -0.00007 -1.00324 D12 1.10716 -0.00000 0.00000 -0.00008 -0.00008 1.10708 D13 1.15503 0.00000 0.00000 -0.00005 -0.00005 1.15498 D14 -3.05260 0.00000 0.00000 -0.00004 -0.00004 -3.05265 D15 -0.94227 0.00000 0.00000 -0.00005 -0.00005 -0.94232 D16 -0.90620 -0.00000 0.00000 -0.00006 -0.00006 -0.90626 D17 1.16935 -0.00000 0.00000 -0.00005 -0.00005 1.16930 D18 -3.00350 -0.00000 0.00000 -0.00006 -0.00006 -3.00356 D19 -3.03926 0.00000 0.00000 -0.00006 -0.00006 -3.03932 D20 -0.92619 -0.00000 0.00000 -0.00006 -0.00006 -0.92625 D21 1.16043 -0.00000 0.00000 -0.00006 -0.00006 1.16037 D22 1.05504 0.00000 0.00000 -0.00006 -0.00006 1.05498 D23 -3.11508 0.00000 0.00000 -0.00006 -0.00006 -3.11514 D24 -1.02845 0.00000 0.00000 -0.00007 -0.00007 -1.02852 D25 -1.00334 -0.00000 0.00000 -0.00005 -0.00005 -1.00339 D26 1.10973 -0.00000 0.00000 -0.00006 -0.00006 1.10968 D27 -3.08683 -0.00000 0.00000 -0.00006 -0.00006 -3.08689 D28 1.14597 0.00000 0.00000 -0.00002 -0.00002 1.14595 D29 -1.07678 -0.00000 0.00000 -0.00006 -0.00006 -1.07684 D30 -3.10904 -0.00000 0.00000 -0.00004 -0.00004 -3.10907 D31 -3.05452 -0.00000 0.00000 -0.00004 -0.00004 -3.05456 D32 -0.97427 -0.00000 0.00000 -0.00004 -0.00004 -0.97431 D33 1.12920 -0.00000 0.00000 -0.00004 -0.00004 1.12916 D34 -0.86226 0.00000 0.00000 -0.00001 -0.00001 -0.86227 D35 1.21799 0.00000 0.00000 -0.00001 -0.00001 1.21798 D36 -2.96173 0.00000 0.00000 -0.00001 -0.00001 -2.96173 D37 1.11449 0.00000 0.00000 -0.00003 -0.00003 1.11446 D38 -3.08844 0.00000 0.00000 -0.00003 -0.00003 -3.08847 D39 -0.98497 0.00000 0.00000 -0.00003 -0.00003 -0.98500 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.078308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5455 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1038 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5357 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4332 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5313 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9715 -DE/DX = 0.0 ! ! R9 R(5,6) 1.096 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0981 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0947 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0962 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0929 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0981 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0993 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.448 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.7345 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7954 -DE/DX = 0.0 ! ! A4 A(5,1,9) 107.873 -DE/DX = 0.0 ! ! A5 A(5,1,10) 110.6361 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1406 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0837 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.1815 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.2611 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.9262 -DE/DX = 0.0 ! ! A11 A(3,2,18) 103.9269 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.9212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0075 -DE/DX = 0.0 ! ! A14 A(1,5,6) 110.5035 -DE/DX = 0.0 ! ! A15 A(1,5,7) 110.8746 -DE/DX = 0.0 ! ! A16 A(1,5,8) 112.4864 -DE/DX = 0.0 ! ! A17 A(6,5,7) 107.3626 -DE/DX = 0.0 ! ! A18 A(6,5,8) 107.5136 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.893 -DE/DX = 0.0 ! ! A20 A(1,10,11) 110.9369 -DE/DX = 0.0 ! ! A21 A(1,10,12) 111.0996 -DE/DX = 0.0 ! ! A22 A(1,10,13) 110.6329 -DE/DX = 0.0 ! ! A23 A(11,10,12) 108.7267 -DE/DX = 0.0 ! ! A24 A(11,10,13) 107.6279 -DE/DX = 0.0 ! ! A25 A(12,10,13) 107.687 -DE/DX = 0.0 ! ! A26 A(2,14,15) 109.5207 -DE/DX = 0.0 ! ! A27 A(2,14,16) 110.8387 -DE/DX = 0.0 ! ! A28 A(2,14,17) 112.2842 -DE/DX = 0.0 ! ! A29 A(15,14,16) 108.1032 -DE/DX = 0.0 ! ! A30 A(15,14,17) 108.2508 -DE/DX = 0.0 ! ! A31 A(16,14,17) 107.7147 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.3968 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -56.6075 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) 64.8907 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.5055 -DE/DX = 0.0 ! ! D5 D(9,1,2,14) 61.4902 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) -177.0115 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 54.0082 -DE/DX = 0.0 ! ! D8 D(10,1,2,14) 179.0039 -DE/DX = 0.0 ! ! D9 D(10,1,2,18) -59.4978 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -176.3977 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -57.4774 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 63.4357 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 66.1784 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -174.9013 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -53.9882 -DE/DX = 0.0 ! ! D16 D(10,1,5,6) -51.9213 -DE/DX = 0.0 ! ! D17 D(10,1,5,7) 66.999 -DE/DX = 0.0 ! ! D18 D(10,1,5,8) -172.0879 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.1369 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.0669 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.4879 -DE/DX = 0.0 ! ! D22 D(5,1,10,11) 60.4493 -DE/DX = 0.0 ! ! D23 D(5,1,10,12) -178.4808 -DE/DX = 0.0 ! ! D24 D(5,1,10,13) -58.9259 -DE/DX = 0.0 ! ! D25 D(9,1,10,11) -57.4869 -DE/DX = 0.0 ! ! D26 D(9,1,10,12) 63.583 -DE/DX = 0.0 ! ! D27 D(9,1,10,13) -176.8622 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 65.6591 -DE/DX = 0.0 ! ! D29 D(14,2,3,4) -61.6949 -DE/DX = 0.0 ! ! D30 D(18,2,3,4) -178.1346 -DE/DX = 0.0 ! ! D31 D(1,2,14,15) -175.011 -DE/DX = 0.0 ! ! D32 D(1,2,14,16) -55.8216 -DE/DX = 0.0 ! ! D33 D(1,2,14,17) 64.6986 -DE/DX = 0.0 ! ! D34 D(3,2,14,15) -49.404 -DE/DX = 0.0 ! ! D35 D(3,2,14,16) 69.7855 -DE/DX = 0.0 ! ! D36 D(3,2,14,17) -169.6944 -DE/DX = 0.0 ! ! D37 D(18,2,14,15) 63.8557 -DE/DX = 0.0 ! ! D38 D(18,2,14,16) -176.9548 -DE/DX = 0.0 ! ! D39 D(18,2,14,17) -56.4347 -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 0.629189D+00 0.159924D+01 0.533448D+01 x -0.256554D+00 -0.652095D+00 -0.217516D+01 y 0.480715D+00 0.122186D+01 0.407567D+01 z -0.314598D+00 -0.799627D+00 -0.266727D+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 0.573913D+02 0.850452D+01 0.946255D+01 aniso 0.740946D+01 0.109797D+01 0.122165D+01 xx 0.578725D+02 0.857582D+01 0.954189D+01 yx -0.960100D+00 -0.142272D+00 -0.158299D+00 yy 0.553740D+02 0.820558D+01 0.912994D+01 zx 0.478195D+00 0.708612D-01 0.788437D-01 zy 0.371742D+01 0.550864D+00 0.612919D+00 zz 0.589274D+02 0.873214D+01 0.971582D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00324777 -0.01134926 -0.00454473 6 -1.20256524 -2.23920690 -1.46321717 8 0.64385383 -3.52126015 -2.97390518 1 1.84268293 -4.29230983 -1.81696886 6 -1.94844137 1.45265750 1.57925688 1 -1.05996176 3.08682230 2.49028373 1 -3.48575427 2.16989290 0.38412159 1 -2.79090876 0.29094715 3.06934769 1 1.39792006 -0.83454419 1.30326298 6 1.39241263 1.77459213 -1.81686701 1 2.40803658 3.24582956 -0.77027912 1 2.74412502 0.73971581 -2.98630552 1 0.05234753 2.71949905 -3.08856663 6 -2.59699671 -4.14061241 0.21410942 1 -3.24083862 -5.73457446 -0.93580626 1 -1.34184175 -4.87883248 1.69556891 1 -4.24509636 -3.30526215 1.14414437 1 -2.53469580 -1.46440732 -2.85339278 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.629189D+00 0.159924D+01 0.533448D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.629189D+00 0.159924D+01 0.533448D+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 0.573913D+02 0.850452D+01 0.946255D+01 aniso 0.740946D+01 0.109797D+01 0.122165D+01 xx 0.566092D+02 0.838862D+01 0.933359D+01 yx 0.126017D+01 0.186739D+00 0.207775D+00 yy 0.609340D+02 0.902949D+01 0.100467D+02 zx -0.242954D+01 -0.360021D+00 -0.400577D+00 zy 0.646314D+00 0.957738D-01 0.106563D+00 zz 0.546308D+02 0.809545D+01 0.900740D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C5H12O1\BESSELMAN\18-Jan-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H12O 3-methyl-2-butanol\\0,1\C,0.0006998168,0.0014742126,0.0064 918301\C,-0.0040119514,0.0000640926,1.5519566538\O,1.3316392462,0.0066 345985,2.0716012598\H,1.7308196643,0.8553832129,1.8185482359\C,-1.4172 004198,-0.0452076652,-0.5847495138\H,-1.3753279542,-0.1074661245,-1.67 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LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 4 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 3.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 20:35:13 2024.