Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307049/Gau-25579.inp" -scrdir="/scratch/10307049/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 25584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p03-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.49493 -0.87461 -1.94519 6 1.69794 -1.04178 -0.88164 1 1.76366 -2.12193 -0.70507 1 2.66689 -0.59477 -0.64091 6 0.59068 -0.42621 -0.01992 6 -0.80154 -0.98146 -0.46111 1 -0.72685 -2.07408 -0.36014 1 -0.9055 -0.76517 -1.53337 6 -2.00204 -0.4809 0.27686 1 -2.23828 -0.92352 1.24267 6 -2.78215 0.71155 -0.17064 1 -2.8835 0.73863 -1.26487 1 -2.28886 1.65822 0.11179 1 -3.78761 0.72599 0.26714 6 0.85184 -0.64148 1.47385 1 0.83008 -1.7116 1.71221 1 0.08965 -0.14108 2.08087 1 1.83638 -0.25424 1.75343 8 0.45932 0.98672 -0.32241 8 1.71636 1.66683 -0.01612 1 1.41518 2.27139 0.68528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5322 estimate D2E/DX2 ! ! R5 R(5,6) 1.5624 estimate D2E/DX2 ! ! R6 R(5,15) 1.5316 estimate D2E/DX2 ! ! R7 R(5,19) 1.4509 estimate D2E/DX2 ! ! R8 R(6,7) 1.0998 estimate D2E/DX2 ! ! R9 R(6,8) 1.0988 estimate D2E/DX2 ! ! R10 R(6,9) 1.4954 estimate D2E/DX2 ! ! R11 R(9,10) 1.0884 estimate D2E/DX2 ! ! R12 R(9,11) 1.4936 estimate D2E/DX2 ! ! R13 R(11,12) 1.0993 estimate D2E/DX2 ! ! R14 R(11,13) 1.1042 estimate D2E/DX2 ! ! R15 R(11,14) 1.0967 estimate D2E/DX2 ! ! R16 R(15,16) 1.0966 estimate D2E/DX2 ! ! R17 R(15,17) 1.0954 estimate D2E/DX2 ! ! R18 R(15,18) 1.0943 estimate D2E/DX2 ! ! R19 R(19,20) 1.4617 estimate D2E/DX2 ! ! R20 R(20,21) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5271 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3859 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5337 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3022 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.398 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6206 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0207 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.6431 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.842 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1714 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.9193 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.8321 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.4626 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.8522 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.195 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9519 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9833 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8603 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.4266 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.5938 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.5031 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.474 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.9947 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7008 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9424 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.2093 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.2275 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.2288 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.954 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6618 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.1529 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.918 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.8334 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.3643 estimate D2E/DX2 ! ! A35 A(19,20,21) 100.0099 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.9673 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.814 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.4513 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.1181 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.1006 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.5367 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.021 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.7603 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.6024 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.402 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.1689 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.8611 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.5141 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 178.915 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 55.2228 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.8979 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.327 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.3651 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.9498 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.2709 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.3501 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.067 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.7124 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.3669 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 173.2509 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.4716 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -67.4492 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -61.0718 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -177.6974 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.7652 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -80.4187 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 91.5366 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 39.9653 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -148.0795 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 157.431 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -30.6137 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 39.3642 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -79.1401 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 160.5602 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -148.6864 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 92.8093 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -27.4904 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -117.2097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.494929 -0.874613 -1.945191 2 6 0 1.697941 -1.041784 -0.881643 3 1 0 1.763660 -2.121927 -0.705074 4 1 0 2.666892 -0.594772 -0.640907 5 6 0 0.590675 -0.426208 -0.019924 6 6 0 -0.801542 -0.981456 -0.461108 7 1 0 -0.726848 -2.074078 -0.360137 8 1 0 -0.905497 -0.765172 -1.533367 9 6 0 -2.002042 -0.480900 0.276857 10 1 0 -2.238277 -0.923523 1.242670 11 6 0 -2.782146 0.711548 -0.170639 12 1 0 -2.883504 0.738632 -1.264872 13 1 0 -2.288865 1.658221 0.111786 14 1 0 -3.787610 0.725990 0.267142 15 6 0 0.851838 -0.641475 1.473854 16 1 0 0.830083 -1.711599 1.712212 17 1 0 0.089647 -0.141082 2.080867 18 1 0 1.836383 -0.254240 1.753430 19 8 0 0.459321 0.986719 -0.322406 20 8 0 1.716364 1.666833 -0.016122 21 1 0 1.415180 2.271394 0.685275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095579 0.000000 3 H 1.779297 1.096451 0.000000 4 H 1.775659 1.093910 1.775429 0.000000 5 C 2.173797 1.532166 2.172737 2.173640 0.000000 6 C 2.736366 2.535331 2.817881 3.494551 1.562438 7 H 2.981175 2.686485 2.514737 3.712768 2.137074 8 H 2.437954 2.697990 3.106647 3.686120 2.154980 9 C 4.161888 3.917472 4.223467 4.759643 2.610221 10 H 4.909346 4.474428 4.609271 5.264658 3.137584 11 C 4.894723 4.863217 5.383173 5.623134 3.562741 12 H 4.715514 4.930150 5.485645 5.742316 3.869970 13 H 4.996349 4.916457 5.601762 5.495639 3.557238 14 H 5.946559 5.876734 6.314462 6.650531 4.536446 15 C 3.486802 2.534660 2.787631 2.787260 1.531639 16 H 3.810402 2.816010 2.623587 3.187215 2.170217 17 H 4.326896 3.489175 3.806249 3.775722 2.178451 18 H 3.765800 2.753725 3.088331 2.557060 2.173970 19 O 2.677774 2.441670 3.392848 2.734214 1.450900 20 O 3.198326 2.843602 3.851181 2.531544 2.376554 21 H 4.101594 3.675913 4.621231 3.397124 2.907606 6 7 8 9 10 6 C 0.000000 7 H 1.099817 0.000000 8 H 1.098783 1.766810 0.000000 9 C 1.495443 2.137779 2.135447 0.000000 10 H 2.229445 2.485394 3.083465 1.088355 0.000000 11 C 2.621722 3.466969 2.749462 1.493569 2.228608 12 H 2.817677 3.658011 2.499205 2.154336 3.076824 13 H 3.083542 4.073409 3.239301 2.164568 2.819018 14 H 3.516009 4.195489 3.711061 2.155210 2.464342 15 C 2.567748 2.812139 3.485241 3.098906 3.111560 16 H 2.814006 2.617261 3.800230 3.405260 3.202556 17 H 2.821716 3.218950 3.800327 2.783000 2.594999 18 H 3.520180 3.788024 4.310683 4.118877 4.160729 19 O 2.341522 3.282819 2.529482 2.927683 3.657256 20 O 3.681209 4.481300 3.884692 4.304084 4.892207 21 H 4.099888 4.956238 4.419123 4.406737 4.885277 11 12 13 14 15 11 C 0.000000 12 H 1.099251 0.000000 13 H 1.104210 1.759098 0.000000 14 H 1.096731 1.778942 1.771843 0.000000 15 C 4.211991 4.833021 4.124057 4.985037 0.000000 16 H 4.739722 5.353260 4.862601 5.417855 1.096564 17 H 3.747459 4.561523 3.573806 4.367440 1.095351 18 H 5.095645 5.689752 4.834271 5.899085 1.094277 19 O 3.256664 3.481992 2.862161 4.295576 2.455939 20 O 4.601417 4.855895 4.007280 5.590989 2.880229 21 H 4.558865 4.962975 3.798002 5.443540 3.069856 16 17 18 19 20 16 H 0.000000 17 H 1.775014 0.000000 18 H 1.771506 1.780760 0.000000 19 O 3.399714 2.680357 2.783051 0.000000 20 O 3.896978 3.211250 2.614620 1.461685 0.000000 21 H 4.154657 3.086220 2.774382 1.891951 0.973737 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.494929 -0.874613 -1.945191 2 6 0 1.697941 -1.041784 -0.881643 3 1 0 1.763660 -2.121927 -0.705074 4 1 0 2.666892 -0.594772 -0.640907 5 6 0 0.590675 -0.426208 -0.019924 6 6 0 -0.801542 -0.981456 -0.461108 7 1 0 -0.726848 -2.074078 -0.360137 8 1 0 -0.905497 -0.765172 -1.533367 9 6 0 -2.002042 -0.480900 0.276857 10 1 0 -2.238277 -0.923523 1.242670 11 6 0 -2.782146 0.711548 -0.170639 12 1 0 -2.883504 0.738632 -1.264872 13 1 0 -2.288865 1.658221 0.111786 14 1 0 -3.787610 0.725990 0.267142 15 6 0 0.851838 -0.641475 1.473854 16 1 0 0.830083 -1.711599 1.712212 17 1 0 0.089647 -0.141082 2.080867 18 1 0 1.836383 -0.254240 1.753430 19 8 0 0.459321 0.986719 -0.322406 20 8 0 1.716364 1.666833 -0.016122 21 1 0 1.415180 2.271394 0.685275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7217029 1.3940200 1.1924230 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.3262624175 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 411.3131976251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -386.793015528 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.30653 -19.30638 -10.35368 -10.29316 -10.29086 Alpha occ. eigenvalues -- -10.27704 -10.27611 -10.27324 -1.21203 -1.01793 Alpha occ. eigenvalues -- -0.89609 -0.85914 -0.79134 -0.78589 -0.68604 Alpha occ. eigenvalues -- -0.64403 -0.60341 -0.57607 -0.54727 -0.52865 Alpha occ. eigenvalues -- -0.52712 -0.50051 -0.49151 -0.47946 -0.46708 Alpha occ. eigenvalues -- -0.46162 -0.44549 -0.43781 -0.42261 -0.41926 Alpha occ. eigenvalues -- -0.38713 -0.34903 -0.26651 Alpha virt. eigenvalues -- 0.02897 0.03529 0.03697 0.03967 0.05183 Alpha virt. eigenvalues -- 0.05478 0.05525 0.05936 0.06242 0.07537 Alpha virt. eigenvalues -- 0.07613 0.08098 0.08570 0.09129 0.10611 Alpha virt. eigenvalues -- 0.10897 0.11666 0.11907 0.12440 0.12652 Alpha virt. eigenvalues -- 0.12687 0.13532 0.13775 0.14081 0.14275 Alpha virt. eigenvalues -- 0.15319 0.15470 0.15796 0.15967 0.16467 Alpha virt. eigenvalues -- 0.16819 0.16964 0.17402 0.18432 0.18818 Alpha virt. eigenvalues -- 0.19951 0.20734 0.21136 0.21667 0.22728 Alpha virt. eigenvalues -- 0.23072 0.23216 0.23405 0.24074 0.24349 Alpha virt. eigenvalues -- 0.24962 0.25416 0.26345 0.27051 0.27413 Alpha virt. eigenvalues -- 0.27835 0.28563 0.29143 0.29622 0.30283 Alpha virt. eigenvalues -- 0.31191 0.31232 0.31723 0.32132 0.32621 Alpha virt. eigenvalues -- 0.33303 0.33521 0.33977 0.34430 0.35313 Alpha virt. eigenvalues -- 0.35639 0.35815 0.36297 0.36602 0.37213 Alpha virt. eigenvalues -- 0.37373 0.38018 0.38531 0.38674 0.39387 Alpha virt. eigenvalues -- 0.39633 0.39779 0.40198 0.40931 0.41234 Alpha virt. eigenvalues -- 0.41661 0.42333 0.42890 0.43209 0.43605 Alpha virt. eigenvalues -- 0.43614 0.43956 0.44645 0.45437 0.45638 Alpha virt. eigenvalues -- 0.45835 0.46346 0.46856 0.47334 0.47661 Alpha virt. eigenvalues -- 0.48177 0.49033 0.49569 0.49851 0.50075 Alpha virt. eigenvalues -- 0.50621 0.51020 0.51733 0.52180 0.52725 Alpha virt. eigenvalues -- 0.53532 0.53900 0.54493 0.54971 0.55498 Alpha virt. eigenvalues -- 0.55884 0.56522 0.56666 0.56925 0.58003 Alpha virt. eigenvalues -- 0.58723 0.59476 0.59692 0.60272 0.60865 Alpha virt. eigenvalues -- 0.61507 0.61911 0.62619 0.63751 0.64489 Alpha virt. eigenvalues -- 0.64702 0.65366 0.66479 0.67087 0.67387 Alpha virt. eigenvalues -- 0.68436 0.69176 0.70151 0.71018 0.71848 Alpha virt. eigenvalues -- 0.72063 0.72869 0.74006 0.74603 0.74940 Alpha virt. eigenvalues -- 0.75703 0.76737 0.77127 0.77500 0.78740 Alpha virt. eigenvalues -- 0.78943 0.79161 0.79755 0.80646 0.81506 Alpha virt. eigenvalues -- 0.82218 0.82578 0.82989 0.84123 0.84610 Alpha virt. eigenvalues -- 0.85072 0.85353 0.85770 0.86349 0.86859 Alpha virt. eigenvalues -- 0.87436 0.87920 0.88414 0.89055 0.90332 Alpha virt. eigenvalues -- 0.90620 0.91253 0.91691 0.92046 0.92650 Alpha virt. eigenvalues -- 0.93070 0.93865 0.94244 0.94824 0.95932 Alpha virt. eigenvalues -- 0.96396 0.96705 0.96864 0.97721 0.98328 Alpha virt. eigenvalues -- 0.98951 0.99525 1.00149 1.00467 1.01627 Alpha virt. eigenvalues -- 1.02278 1.03250 1.03679 1.04340 1.04791 Alpha virt. eigenvalues -- 1.05745 1.06092 1.06774 1.07397 1.08505 Alpha virt. eigenvalues -- 1.09006 1.09987 1.10767 1.11468 1.11823 Alpha virt. eigenvalues -- 1.12450 1.12669 1.13488 1.14351 1.15102 Alpha virt. eigenvalues -- 1.15275 1.16436 1.16834 1.17557 1.17972 Alpha virt. eigenvalues -- 1.18641 1.19583 1.20962 1.21705 1.22096 Alpha virt. eigenvalues -- 1.22809 1.23364 1.24244 1.24496 1.25662 Alpha virt. eigenvalues -- 1.26800 1.27526 1.27577 1.28689 1.29303 Alpha virt. eigenvalues -- 1.30170 1.30631 1.31194 1.31696 1.32985 Alpha virt. eigenvalues -- 1.33598 1.34479 1.35240 1.36228 1.36817 Alpha virt. eigenvalues -- 1.37107 1.38576 1.38628 1.39953 1.40988 Alpha virt. eigenvalues -- 1.42292 1.43240 1.43383 1.44039 1.44587 Alpha virt. eigenvalues -- 1.45554 1.47301 1.47414 1.47950 1.48719 Alpha virt. eigenvalues -- 1.49603 1.50034 1.51332 1.51541 1.52113 Alpha virt. eigenvalues -- 1.53053 1.54093 1.54589 1.55494 1.56157 Alpha virt. eigenvalues -- 1.56862 1.57019 1.57386 1.57811 1.58928 Alpha virt. eigenvalues -- 1.59329 1.60015 1.61190 1.61664 1.61793 Alpha virt. eigenvalues -- 1.62904 1.63600 1.63900 1.64742 1.65384 Alpha virt. eigenvalues -- 1.65717 1.67071 1.67505 1.68178 1.68908 Alpha virt. eigenvalues -- 1.69809 1.70844 1.71283 1.71857 1.72718 Alpha virt. eigenvalues -- 1.73396 1.74130 1.74672 1.75113 1.76595 Alpha virt. eigenvalues -- 1.76835 1.77939 1.79123 1.79675 1.80400 Alpha virt. eigenvalues -- 1.81484 1.82207 1.82976 1.83725 1.85145 Alpha virt. eigenvalues -- 1.85744 1.86978 1.87471 1.87929 1.88828 Alpha virt. eigenvalues -- 1.89643 1.91007 1.92563 1.92743 1.94213 Alpha virt. eigenvalues -- 1.94873 1.96052 1.97260 1.97613 1.98364 Alpha virt. eigenvalues -- 1.99530 2.00840 2.01186 2.01874 2.03819 Alpha virt. eigenvalues -- 2.03906 2.05723 2.06300 2.06887 2.07475 Alpha virt. eigenvalues -- 2.09431 2.10329 2.11590 2.13210 2.13383 Alpha virt. eigenvalues -- 2.14272 2.14908 2.15556 2.16504 2.17967 Alpha virt. eigenvalues -- 2.18217 2.19029 2.21293 2.21936 2.22674 Alpha virt. eigenvalues -- 2.24128 2.24992 2.25965 2.27359 2.29038 Alpha virt. eigenvalues -- 2.30576 2.31770 2.32839 2.34091 2.35858 Alpha virt. eigenvalues -- 2.36934 2.37301 2.39376 2.40078 2.42211 Alpha virt. eigenvalues -- 2.42467 2.44416 2.45408 2.46391 2.48548 Alpha virt. eigenvalues -- 2.49782 2.50782 2.53280 2.56334 2.57078 Alpha virt. eigenvalues -- 2.58421 2.60669 2.64354 2.68419 2.69789 Alpha virt. eigenvalues -- 2.71236 2.72886 2.75719 2.76145 2.77409 Alpha virt. eigenvalues -- 2.81756 2.83185 2.87244 2.89276 2.93016 Alpha virt. eigenvalues -- 2.94184 2.97894 3.00523 3.02111 3.03156 Alpha virt. eigenvalues -- 3.07165 3.09429 3.10170 3.14046 3.16494 Alpha virt. eigenvalues -- 3.17100 3.17820 3.21272 3.23082 3.24991 Alpha virt. eigenvalues -- 3.26101 3.26827 3.28752 3.32013 3.33140 Alpha virt. eigenvalues -- 3.33875 3.35009 3.36516 3.38752 3.39450 Alpha virt. eigenvalues -- 3.39889 3.41115 3.42045 3.43493 3.44889 Alpha virt. eigenvalues -- 3.45206 3.46346 3.48760 3.48776 3.49431 Alpha virt. eigenvalues -- 3.51850 3.53241 3.54163 3.55272 3.55579 Alpha virt. eigenvalues -- 3.56404 3.57331 3.58691 3.59624 3.60374 Alpha virt. eigenvalues -- 3.61320 3.63035 3.63278 3.64447 3.65540 Alpha virt. eigenvalues -- 3.66749 3.68572 3.69656 3.69878 3.70543 Alpha virt. eigenvalues -- 3.71411 3.71926 3.73848 3.74785 3.75600 Alpha virt. eigenvalues -- 3.77160 3.78152 3.78719 3.79984 3.81284 Alpha virt. eigenvalues -- 3.82519 3.85215 3.85731 3.86579 3.87142 Alpha virt. eigenvalues -- 3.88001 3.88500 3.89651 3.90386 3.92107 Alpha virt. eigenvalues -- 3.93264 3.95493 3.96527 3.98305 3.99440 Alpha virt. eigenvalues -- 4.00757 4.02139 4.02413 4.03978 4.04900 Alpha virt. eigenvalues -- 4.05356 4.07051 4.08458 4.09135 4.10491 Alpha virt. eigenvalues -- 4.12666 4.13583 4.13750 4.15360 4.16305 Alpha virt. eigenvalues -- 4.16908 4.18018 4.19175 4.21643 4.22984 Alpha virt. eigenvalues -- 4.23367 4.24480 4.25954 4.28420 4.29694 Alpha virt. eigenvalues -- 4.30759 4.32250 4.33924 4.34831 4.35602 Alpha virt. eigenvalues -- 4.38023 4.40357 4.42806 4.43290 4.45245 Alpha virt. eigenvalues -- 4.46147 4.48067 4.49403 4.50594 4.51224 Alpha virt. eigenvalues -- 4.53720 4.54990 4.56692 4.57194 4.57276 Alpha virt. eigenvalues -- 4.58744 4.59719 4.61813 4.62726 4.63420 Alpha virt. eigenvalues -- 4.65246 4.65512 4.66501 4.67896 4.70014 Alpha virt. eigenvalues -- 4.71725 4.72769 4.74657 4.75613 4.77720 Alpha virt. eigenvalues -- 4.78680 4.79948 4.82041 4.83894 4.85516 Alpha virt. eigenvalues -- 4.86723 4.89098 4.90716 4.92293 4.94428 Alpha virt. eigenvalues -- 4.94963 4.95965 4.98239 5.00126 5.02311 Alpha virt. eigenvalues -- 5.02579 5.04374 5.06036 5.07021 5.08740 Alpha virt. eigenvalues -- 5.09628 5.10452 5.11991 5.14576 5.15663 Alpha virt. eigenvalues -- 5.16551 5.17834 5.19737 5.20596 5.21871 Alpha virt. eigenvalues -- 5.22518 5.23831 5.24734 5.26487 5.28420 Alpha virt. eigenvalues -- 5.28688 5.30698 5.31906 5.33358 5.35984 Alpha virt. eigenvalues -- 5.37836 5.38246 5.40322 5.41568 5.43905 Alpha virt. eigenvalues -- 5.46686 5.50490 5.51807 5.52483 5.55536 Alpha virt. eigenvalues -- 5.56939 5.57999 5.63555 5.64821 5.66211 Alpha virt. eigenvalues -- 5.74757 5.76834 5.80909 5.81788 5.83415 Alpha virt. eigenvalues -- 5.86127 5.90400 5.91354 5.93090 5.94423 Alpha virt. eigenvalues -- 5.96098 5.97541 6.02508 6.03800 6.04416 Alpha virt. eigenvalues -- 6.08221 6.10976 6.20503 6.31921 6.35737 Alpha virt. eigenvalues -- 6.38272 6.40930 6.45297 6.49408 6.53027 Alpha virt. eigenvalues -- 6.58600 6.59278 6.64239 6.67351 6.68018 Alpha virt. eigenvalues -- 6.72659 6.73632 6.75418 6.80533 6.84485 Alpha virt. eigenvalues -- 6.89783 6.92507 6.95989 6.99431 7.03297 Alpha virt. eigenvalues -- 7.10667 7.14715 7.19962 7.29470 7.39850 Alpha virt. eigenvalues -- 7.52140 7.56634 7.74226 7.86671 8.15729 Alpha virt. eigenvalues -- 8.38190 15.21672 15.57880 16.06805 16.94608 Alpha virt. eigenvalues -- 17.19040 17.66451 18.62123 19.45779 Beta occ. eigenvalues -- -19.30655 -19.30632 -10.35236 -10.29176 -10.28200 Beta occ. eigenvalues -- -10.27700 -10.27685 -10.27325 -1.21183 -1.01704 Beta occ. eigenvalues -- -0.88734 -0.84761 -0.79078 -0.78386 -0.67170 Beta occ. eigenvalues -- -0.63353 -0.60273 -0.57360 -0.54450 -0.52372 Beta occ. eigenvalues -- -0.52155 -0.49851 -0.47841 -0.47747 -0.46591 Beta occ. eigenvalues -- -0.46067 -0.44358 -0.43332 -0.41808 -0.41346 Beta occ. eigenvalues -- -0.38616 -0.34878 Beta virt. eigenvalues -- 0.02208 0.03098 0.03801 0.03893 0.04169 Beta virt. eigenvalues -- 0.05357 0.05720 0.05806 0.06283 0.06396 Beta virt. eigenvalues -- 0.07704 0.07877 0.08336 0.08801 0.09237 Beta virt. eigenvalues -- 0.10740 0.11457 0.11807 0.12214 0.12696 Beta virt. eigenvalues -- 0.12821 0.12960 0.13671 0.13962 0.14319 Beta virt. eigenvalues -- 0.14388 0.15623 0.15691 0.15938 0.16217 Beta virt. eigenvalues -- 0.16752 0.16914 0.17457 0.17638 0.18619 Beta virt. eigenvalues -- 0.18965 0.20108 0.20926 0.21272 0.21827 Beta virt. eigenvalues -- 0.22994 0.23252 0.23361 0.23640 0.24237 Beta virt. eigenvalues -- 0.24555 0.25102 0.25880 0.26524 0.27371 Beta virt. eigenvalues -- 0.27675 0.28000 0.28982 0.29301 0.29746 Beta virt. eigenvalues -- 0.30505 0.31362 0.31386 0.31870 0.32322 Beta virt. eigenvalues -- 0.32874 0.33462 0.33743 0.34238 0.34741 Beta virt. eigenvalues -- 0.35398 0.35806 0.36078 0.36352 0.36661 Beta virt. eigenvalues -- 0.37303 0.37466 0.38187 0.38737 0.38985 Beta virt. eigenvalues -- 0.39505 0.39757 0.40078 0.40351 0.41043 Beta virt. eigenvalues -- 0.41407 0.41770 0.42491 0.42999 0.43377 Beta virt. eigenvalues -- 0.43762 0.43857 0.44065 0.44866 0.45689 Beta virt. eigenvalues -- 0.45840 0.46083 0.46565 0.47045 0.47520 Beta virt. eigenvalues -- 0.47843 0.48327 0.49252 0.49664 0.49942 Beta virt. eigenvalues -- 0.50220 0.50762 0.51175 0.51773 0.52361 Beta virt. eigenvalues -- 0.52901 0.53660 0.53916 0.54620 0.55113 Beta virt. eigenvalues -- 0.55701 0.55958 0.56637 0.56867 0.57016 Beta virt. eigenvalues -- 0.58071 0.58771 0.59637 0.59842 0.60541 Beta virt. eigenvalues -- 0.60915 0.61601 0.62121 0.62705 0.63842 Beta virt. eigenvalues -- 0.64518 0.64900 0.65447 0.66574 0.67264 Beta virt. eigenvalues -- 0.67465 0.68503 0.69234 0.70517 0.71055 Beta virt. eigenvalues -- 0.71903 0.72455 0.72912 0.73988 0.74598 Beta virt. eigenvalues -- 0.75036 0.75776 0.76741 0.77194 0.77701 Beta virt. eigenvalues -- 0.78850 0.79034 0.79210 0.79780 0.80701 Beta virt. eigenvalues -- 0.81523 0.82328 0.82678 0.83071 0.84196 Beta virt. eigenvalues -- 0.84630 0.85130 0.85467 0.85902 0.86360 Beta virt. eigenvalues -- 0.86934 0.87559 0.87977 0.88462 0.89158 Beta virt. eigenvalues -- 0.90468 0.90657 0.91321 0.91715 0.92109 Beta virt. eigenvalues -- 0.92721 0.93136 0.94012 0.94307 0.94970 Beta virt. eigenvalues -- 0.96039 0.96419 0.96788 0.96967 0.97769 Beta virt. eigenvalues -- 0.98367 0.98985 0.99579 1.00231 1.00546 Beta virt. eigenvalues -- 1.01782 1.02325 1.03370 1.03801 1.04395 Beta virt. eigenvalues -- 1.04895 1.05886 1.06219 1.06811 1.07531 Beta virt. eigenvalues -- 1.08604 1.09093 1.10037 1.10755 1.11529 Beta virt. eigenvalues -- 1.11939 1.12454 1.12790 1.13537 1.14533 Beta virt. eigenvalues -- 1.15144 1.15485 1.16472 1.17017 1.17767 Beta virt. eigenvalues -- 1.18040 1.18726 1.19626 1.21050 1.21749 Beta virt. eigenvalues -- 1.22170 1.22935 1.23421 1.24235 1.24605 Beta virt. eigenvalues -- 1.25633 1.26771 1.27609 1.27752 1.28871 Beta virt. eigenvalues -- 1.29377 1.30242 1.30783 1.31190 1.31742 Beta virt. eigenvalues -- 1.33110 1.33658 1.34515 1.35328 1.36279 Beta virt. eigenvalues -- 1.36804 1.37202 1.38612 1.38710 1.40041 Beta virt. eigenvalues -- 1.41033 1.42334 1.43289 1.43482 1.44183 Beta virt. eigenvalues -- 1.44587 1.45681 1.47313 1.47530 1.48131 Beta virt. eigenvalues -- 1.48829 1.49839 1.50067 1.51644 1.51734 Beta virt. eigenvalues -- 1.52201 1.53246 1.54316 1.54690 1.55719 Beta virt. eigenvalues -- 1.56315 1.56891 1.57129 1.57606 1.57884 Beta virt. eigenvalues -- 1.59040 1.59463 1.60136 1.61314 1.61727 Beta virt. eigenvalues -- 1.61970 1.63018 1.63872 1.64011 1.64803 Beta virt. eigenvalues -- 1.65555 1.65822 1.67153 1.67749 1.68279 Beta virt. eigenvalues -- 1.69068 1.69945 1.70905 1.71602 1.72018 Beta virt. eigenvalues -- 1.72818 1.73515 1.74256 1.74715 1.75244 Beta virt. eigenvalues -- 1.76632 1.76959 1.78123 1.79352 1.79864 Beta virt. eigenvalues -- 1.80593 1.81526 1.82410 1.83032 1.83852 Beta virt. eigenvalues -- 1.85243 1.85883 1.87137 1.87569 1.88069 Beta virt. eigenvalues -- 1.89016 1.89859 1.91176 1.92721 1.92899 Beta virt. eigenvalues -- 1.94427 1.95185 1.96163 1.97367 1.97839 Beta virt. eigenvalues -- 1.98601 1.99803 2.00987 2.01282 2.02074 Beta virt. eigenvalues -- 2.03819 2.03986 2.05888 2.06512 2.07011 Beta virt. eigenvalues -- 2.07619 2.09615 2.10388 2.11701 2.13345 Beta virt. eigenvalues -- 2.13635 2.14401 2.15049 2.15615 2.16731 Beta virt. eigenvalues -- 2.18045 2.18661 2.19248 2.21310 2.22030 Beta virt. eigenvalues -- 2.22749 2.24355 2.25121 2.26139 2.27661 Beta virt. eigenvalues -- 2.29327 2.30906 2.31871 2.33013 2.34187 Beta virt. eigenvalues -- 2.36143 2.37106 2.37492 2.39728 2.40207 Beta virt. eigenvalues -- 2.42370 2.42558 2.44534 2.45818 2.46622 Beta virt. eigenvalues -- 2.48660 2.49870 2.50890 2.53354 2.56372 Beta virt. eigenvalues -- 2.57193 2.58609 2.60820 2.64458 2.68602 Beta virt. eigenvalues -- 2.69828 2.71596 2.73049 2.75867 2.76517 Beta virt. eigenvalues -- 2.77801 2.81850 2.83422 2.87372 2.89525 Beta virt. eigenvalues -- 2.93364 2.94248 2.98639 3.00800 3.02401 Beta virt. eigenvalues -- 3.03389 3.07924 3.09572 3.10404 3.14274 Beta virt. eigenvalues -- 3.16980 3.17685 3.19779 3.21659 3.24029 Beta virt. eigenvalues -- 3.25562 3.26463 3.27377 3.29167 3.32310 Beta virt. eigenvalues -- 3.33868 3.34322 3.35628 3.37050 3.39003 Beta virt. eigenvalues -- 3.40059 3.40417 3.41401 3.42485 3.43867 Beta virt. eigenvalues -- 3.45347 3.45734 3.46619 3.48953 3.49607 Beta virt. eigenvalues -- 3.49641 3.52221 3.53464 3.54519 3.55459 Beta virt. eigenvalues -- 3.55757 3.56743 3.57720 3.59063 3.59859 Beta virt. eigenvalues -- 3.60830 3.61659 3.63263 3.64091 3.64824 Beta virt. eigenvalues -- 3.66026 3.67340 3.69075 3.70071 3.70317 Beta virt. eigenvalues -- 3.70731 3.71882 3.72769 3.74088 3.75064 Beta virt. eigenvalues -- 3.76063 3.77411 3.78680 3.79141 3.80221 Beta virt. eigenvalues -- 3.81958 3.82803 3.85489 3.86120 3.87209 Beta virt. eigenvalues -- 3.87680 3.88377 3.88878 3.90251 3.90894 Beta virt. eigenvalues -- 3.92291 3.93733 3.95777 3.96751 3.98564 Beta virt. eigenvalues -- 3.99776 4.01421 4.02252 4.02553 4.04098 Beta virt. eigenvalues -- 4.05180 4.05924 4.07286 4.08697 4.09624 Beta virt. eigenvalues -- 4.10797 4.13181 4.13884 4.14137 4.15614 Beta virt. eigenvalues -- 4.16762 4.17306 4.18265 4.19949 4.21921 Beta virt. eigenvalues -- 4.23659 4.23798 4.24593 4.26328 4.28725 Beta virt. eigenvalues -- 4.29951 4.31037 4.32557 4.34317 4.35132 Beta virt. eigenvalues -- 4.35866 4.38451 4.40552 4.42971 4.43879 Beta virt. eigenvalues -- 4.45367 4.46598 4.48295 4.49728 4.50825 Beta virt. eigenvalues -- 4.51736 4.53888 4.55199 4.56988 4.57562 Beta virt. eigenvalues -- 4.57628 4.58986 4.59857 4.62208 4.62959 Beta virt. eigenvalues -- 4.63704 4.65485 4.65626 4.66744 4.68018 Beta virt. eigenvalues -- 4.70257 4.71950 4.73112 4.74836 4.75692 Beta virt. eigenvalues -- 4.77842 4.79005 4.80045 4.82181 4.84111 Beta virt. eigenvalues -- 4.85810 4.87052 4.89342 4.91173 4.92574 Beta virt. eigenvalues -- 4.94584 4.95225 4.96128 4.98431 5.00289 Beta virt. eigenvalues -- 5.02555 5.02938 5.04794 5.06211 5.07212 Beta virt. eigenvalues -- 5.08914 5.10000 5.10636 5.12268 5.15147 Beta virt. eigenvalues -- 5.16003 5.16745 5.18016 5.20073 5.20725 Beta virt. eigenvalues -- 5.22044 5.22798 5.24108 5.24955 5.26628 Beta virt. eigenvalues -- 5.28663 5.28848 5.30906 5.32114 5.33533 Beta virt. eigenvalues -- 5.36086 5.38130 5.38412 5.40552 5.41808 Beta virt. eigenvalues -- 5.44034 5.46780 5.50754 5.51990 5.52700 Beta virt. eigenvalues -- 5.55769 5.57114 5.58153 5.63681 5.65058 Beta virt. eigenvalues -- 5.66279 5.75181 5.77189 5.80979 5.81910 Beta virt. eigenvalues -- 5.83545 5.86345 5.90457 5.91672 5.93167 Beta virt. eigenvalues -- 5.94734 5.96213 5.97673 6.02726 6.03923 Beta virt. eigenvalues -- 6.04490 6.08553 6.11034 6.20528 6.32075 Beta virt. eigenvalues -- 6.36198 6.38378 6.40993 6.45339 6.49431 Beta virt. eigenvalues -- 6.53291 6.58705 6.59292 6.64270 6.67360 Beta virt. eigenvalues -- 6.68038 6.72690 6.73647 6.75425 6.80537 Beta virt. eigenvalues -- 6.84491 6.89793 6.92518 6.95997 6.99441 Beta virt. eigenvalues -- 7.03304 7.10676 7.14727 7.19978 7.29481 Beta virt. eigenvalues -- 7.39860 7.52143 7.56637 7.74233 7.86678 Beta virt. eigenvalues -- 8.15736 8.38193 15.21703 15.58154 16.08191 Beta virt. eigenvalues -- 16.94606 17.19264 17.66462 18.62344 19.45972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383703 0.463945 0.012544 -0.007419 -0.032343 -0.029084 2 C 0.463945 6.731208 0.443715 0.408755 -0.446782 -0.006042 3 H 0.012544 0.443715 0.390738 -0.025147 -0.036433 -0.029743 4 H -0.007419 0.408755 -0.025147 0.408174 -0.035661 0.026458 5 C -0.032343 -0.446782 -0.036433 -0.035661 6.066537 -0.345064 6 C -0.029084 -0.006042 -0.029743 0.026458 -0.345064 6.120244 7 H -0.003356 -0.003162 -0.016852 0.009184 -0.025213 0.493137 8 H -0.035756 -0.102760 -0.005171 -0.002849 -0.130979 0.484080 9 C 0.007805 0.005689 0.010663 -0.004315 0.120722 -0.293124 10 H -0.000425 0.002811 0.001256 -0.000388 -0.032116 -0.047932 11 C -0.000274 0.007705 0.000321 0.001075 0.000945 0.033128 12 H 0.000170 0.003351 0.000206 0.000082 -0.008667 -0.005528 13 H -0.000227 -0.000158 0.000004 -0.000001 -0.004495 -0.010026 14 H 0.000009 -0.000201 -0.000055 0.000081 0.002706 0.010672 15 C -0.002554 -0.107534 -0.014559 -0.038690 -0.454550 -0.098050 16 H -0.002987 -0.022995 -0.003350 0.000556 0.022292 -0.001334 17 H 0.002469 0.012848 0.002830 -0.005793 -0.091583 -0.060814 18 H -0.001765 -0.038015 -0.006037 -0.005712 -0.083714 0.017039 19 O 0.012545 0.083667 0.003023 0.001006 -0.466282 0.047352 20 O -0.005405 0.074857 0.009593 -0.009972 -0.208189 -0.008959 21 H -0.001176 -0.021639 -0.001402 0.001895 0.012418 0.009453 7 8 9 10 11 12 1 H -0.003356 -0.035756 0.007805 -0.000425 -0.000274 0.000170 2 C -0.003162 -0.102760 0.005689 0.002811 0.007705 0.003351 3 H -0.016852 -0.005171 0.010663 0.001256 0.000321 0.000206 4 H 0.009184 -0.002849 -0.004315 -0.000388 0.001075 0.000082 5 C -0.025213 -0.130979 0.120722 -0.032116 0.000945 -0.008667 6 C 0.493137 0.484080 -0.293124 -0.047932 0.033128 -0.005528 7 H 0.435494 0.006340 -0.167238 -0.004378 0.012938 -0.000291 8 H 0.006340 0.563501 -0.166004 0.020959 -0.010118 0.004195 9 C -0.167238 -0.166004 7.145329 0.224149 -0.123909 -0.016792 10 H -0.004378 0.020959 0.224149 0.508543 -0.032917 0.008077 11 C 0.012938 -0.010118 -0.123909 -0.032917 5.834704 0.377041 12 H -0.000291 0.004195 -0.016792 0.008077 0.377041 0.342264 13 H -0.000882 0.006097 0.023975 0.003169 0.333585 0.007373 14 H 0.001670 -0.005885 -0.050372 -0.021389 0.460666 -0.005677 15 C -0.011643 0.052204 -0.032279 0.020914 -0.008537 0.001292 16 H 0.001636 0.006373 -0.006581 0.002666 0.001722 -0.000006 17 H -0.011956 -0.002126 0.003209 0.001653 -0.007258 -0.000106 18 H 0.001790 0.004132 0.002476 0.000444 -0.001121 0.000007 19 O -0.001987 0.024102 -0.016002 0.012816 -0.007575 0.003256 20 O -0.001108 -0.005036 0.003504 0.000177 0.002647 -0.000682 21 H 0.000462 0.000535 0.002562 -0.000725 -0.001706 -0.000337 13 14 15 16 17 18 1 H -0.000227 0.000009 -0.002554 -0.002987 0.002469 -0.001765 2 C -0.000158 -0.000201 -0.107534 -0.022995 0.012848 -0.038015 3 H 0.000004 -0.000055 -0.014559 -0.003350 0.002830 -0.006037 4 H -0.000001 0.000081 -0.038690 0.000556 -0.005793 -0.005712 5 C -0.004495 0.002706 -0.454550 0.022292 -0.091583 -0.083714 6 C -0.010026 0.010672 -0.098050 -0.001334 -0.060814 0.017039 7 H -0.000882 0.001670 -0.011643 0.001636 -0.011956 0.001790 8 H 0.006097 -0.005885 0.052204 0.006373 -0.002126 0.004132 9 C 0.023975 -0.050372 -0.032279 -0.006581 0.003209 0.002476 10 H 0.003169 -0.021389 0.020914 0.002666 0.001653 0.000444 11 C 0.333585 0.460666 -0.008537 0.001722 -0.007258 -0.001121 12 H 0.007373 -0.005677 0.001292 -0.000006 -0.000106 0.000007 13 H 0.339672 -0.009483 0.004589 0.000214 0.000988 0.000074 14 H -0.009483 0.378217 -0.003086 0.000077 -0.000566 -0.000193 15 C 0.004589 -0.003086 6.647012 0.394192 0.477944 0.450756 16 H 0.000214 0.000077 0.394192 0.372693 -0.013235 0.006451 17 H 0.000988 -0.000566 0.477944 -0.013235 0.423424 -0.007345 18 H 0.000074 -0.000193 0.450756 0.006451 -0.007345 0.374315 19 O 0.005561 -0.003167 0.109227 0.000045 0.027437 -0.006686 20 O -0.001527 0.000598 -0.034147 -0.001758 -0.003134 0.006484 21 H -0.000483 0.000055 0.017316 -0.000320 -0.001154 0.008502 19 20 21 1 H 0.012545 -0.005405 -0.001176 2 C 0.083667 0.074857 -0.021639 3 H 0.003023 0.009593 -0.001402 4 H 0.001006 -0.009972 0.001895 5 C -0.466282 -0.208189 0.012418 6 C 0.047352 -0.008959 0.009453 7 H -0.001987 -0.001108 0.000462 8 H 0.024102 -0.005036 0.000535 9 C -0.016002 0.003504 0.002562 10 H 0.012816 0.000177 -0.000725 11 C -0.007575 0.002647 -0.001706 12 H 0.003256 -0.000682 -0.000337 13 H 0.005561 -0.001527 -0.000483 14 H -0.003167 0.000598 0.000055 15 C 0.109227 -0.034147 0.017316 16 H 0.000045 -0.001758 -0.000320 17 H 0.027437 -0.003134 -0.001154 18 H -0.006686 0.006484 0.008502 19 O 8.834576 -0.075441 0.000890 20 O -0.075441 8.425831 0.195716 21 H 0.000890 0.195716 0.598155 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001174 -0.001628 -0.000702 0.000856 -0.001137 0.000602 2 C -0.001628 0.012901 0.001399 -0.001973 -0.004110 -0.008971 3 H -0.000702 0.001399 -0.000850 0.001890 -0.002335 -0.001112 4 H 0.000856 -0.001973 0.001890 -0.006702 0.003735 -0.001199 5 C -0.001137 -0.004110 -0.002335 0.003735 0.042312 0.029988 6 C 0.000602 -0.008971 -0.001112 -0.001199 0.029988 0.014766 7 H 0.001367 -0.000765 -0.000167 -0.000421 0.006500 0.024683 8 H -0.000562 0.000441 -0.000368 0.000418 -0.001279 0.016020 9 C -0.000781 0.004249 0.002411 -0.000338 -0.069937 -0.173711 10 H -0.000122 -0.000553 0.000099 -0.000076 -0.000995 0.010349 11 C 0.000314 -0.001283 -0.000272 -0.000166 0.003004 0.041793 12 H 0.000043 0.000008 0.000010 -0.000014 0.000566 0.004604 13 H -0.000053 0.000341 0.000027 0.000029 0.001197 -0.006002 14 H 0.000039 -0.000165 -0.000036 -0.000013 -0.000403 0.006069 15 C -0.000585 0.002453 -0.001368 0.003386 -0.004881 0.011342 16 H 0.000075 0.000683 -0.000022 -0.000041 0.000695 0.000785 17 H 0.000048 0.000184 0.000494 -0.000532 0.002291 -0.005146 18 H -0.000182 -0.001668 -0.000999 0.001513 -0.001816 0.003437 19 O -0.000246 0.000762 0.000010 0.000650 0.003534 -0.000625 20 O 0.000076 -0.000260 0.000346 -0.000848 -0.001573 -0.000807 21 H -0.000003 -0.000068 -0.000043 0.000117 -0.000047 0.000314 7 8 9 10 11 12 1 H 0.001367 -0.000562 -0.000781 -0.000122 0.000314 0.000043 2 C -0.000765 0.000441 0.004249 -0.000553 -0.001283 0.000008 3 H -0.000167 -0.000368 0.002411 0.000099 -0.000272 0.000010 4 H -0.000421 0.000418 -0.000338 -0.000076 -0.000166 -0.000014 5 C 0.006500 -0.001279 -0.069937 -0.000995 0.003004 0.000566 6 C 0.024683 0.016020 -0.173711 0.010349 0.041793 0.004604 7 H 0.015947 0.000415 -0.028265 -0.001200 0.004854 -0.000204 8 H 0.000415 0.009427 -0.025229 0.002164 0.002550 -0.000993 9 C -0.028265 -0.025229 1.544013 -0.031803 -0.128963 -0.008291 10 H -0.001200 0.002164 -0.031803 -0.073507 0.003563 -0.000748 11 C 0.004854 0.002550 -0.128963 0.003563 -0.013882 0.009540 12 H -0.000204 -0.000993 -0.008291 -0.000748 0.009540 0.006476 13 H -0.000256 0.000559 -0.001817 0.000849 0.013236 -0.001179 14 H 0.000639 -0.000205 -0.015717 -0.001415 0.011792 0.002732 15 C 0.002445 -0.000698 0.004517 0.000289 0.000473 -0.000104 16 H -0.000307 0.000030 -0.002420 -0.000015 0.000119 -0.000002 17 H -0.001055 -0.000492 0.003369 -0.000851 -0.000328 0.000016 18 H 0.001373 0.000151 0.002263 -0.000279 0.000061 -0.000007 19 O -0.001193 -0.000283 -0.000078 -0.000316 0.000118 -0.000124 20 O -0.000463 0.000095 0.000210 0.000048 -0.000127 -0.000004 21 H 0.000073 0.000022 0.000122 -0.000001 -0.000055 0.000006 13 14 15 16 17 18 1 H -0.000053 0.000039 -0.000585 0.000075 0.000048 -0.000182 2 C 0.000341 -0.000165 0.002453 0.000683 0.000184 -0.001668 3 H 0.000027 -0.000036 -0.001368 -0.000022 0.000494 -0.000999 4 H 0.000029 -0.000013 0.003386 -0.000041 -0.000532 0.001513 5 C 0.001197 -0.000403 -0.004881 0.000695 0.002291 -0.001816 6 C -0.006002 0.006069 0.011342 0.000785 -0.005146 0.003437 7 H -0.000256 0.000639 0.002445 -0.000307 -0.001055 0.001373 8 H 0.000559 -0.000205 -0.000698 0.000030 -0.000492 0.000151 9 C -0.001817 -0.015717 0.004517 -0.002420 0.003369 0.002263 10 H 0.000849 -0.001415 0.000289 -0.000015 -0.000851 -0.000279 11 C 0.013236 0.011792 0.000473 0.000119 -0.000328 0.000061 12 H -0.001179 0.002732 -0.000104 -0.000002 0.000016 -0.000007 13 H 0.044062 -0.005127 -0.000151 -0.000063 0.000117 -0.000036 14 H -0.005127 0.011662 -0.000098 0.000038 -0.000132 0.000034 15 C -0.000151 -0.000098 0.009255 -0.001570 -0.002309 -0.002072 16 H -0.000063 0.000038 -0.001570 0.000676 -0.000295 0.000003 17 H 0.000117 -0.000132 -0.002309 -0.000295 -0.002110 -0.002054 18 H -0.000036 0.000034 -0.002072 0.000003 -0.002054 0.002832 19 O 0.000436 -0.000246 -0.003577 -0.000134 0.000682 -0.001260 20 O 0.000158 -0.000037 0.001519 0.000037 0.000038 0.000196 21 H -0.000079 0.000021 -0.000326 0.000024 -0.000123 0.000039 19 20 21 1 H -0.000246 0.000076 -0.000003 2 C 0.000762 -0.000260 -0.000068 3 H 0.000010 0.000346 -0.000043 4 H 0.000650 -0.000848 0.000117 5 C 0.003534 -0.001573 -0.000047 6 C -0.000625 -0.000807 0.000314 7 H -0.001193 -0.000463 0.000073 8 H -0.000283 0.000095 0.000022 9 C -0.000078 0.000210 0.000122 10 H -0.000316 0.000048 -0.000001 11 C 0.000118 -0.000127 -0.000055 12 H -0.000124 -0.000004 0.000006 13 H 0.000436 0.000158 -0.000079 14 H -0.000246 -0.000037 0.000021 15 C -0.003577 0.001519 -0.000326 16 H -0.000134 0.000037 0.000024 17 H 0.000682 0.000038 -0.000123 18 H -0.001260 0.000196 0.000039 19 O -0.002412 0.001195 -0.000293 20 O 0.001195 0.002448 0.000046 21 H -0.000293 0.000046 0.000236 Mulliken charges and spin densities: 1 2 1 H 0.239581 -0.001409 2 C -1.489262 0.001975 3 H 0.263856 -0.001590 4 H 0.278682 0.000270 5 C 2.176450 0.005307 6 C -0.305862 -0.032821 7 H 0.285416 0.024000 8 H 0.294165 0.002183 9 C -0.673466 1.073805 10 H 0.332637 -0.094519 11 C -0.873061 -0.053659 12 H 0.290770 0.012333 13 H 0.301982 0.046248 14 H 0.245321 0.009432 15 C -1.369817 0.017941 16 H 0.243648 -0.001706 17 H 0.252269 -0.008190 18 H 0.278120 0.001526 19 O -0.588364 -0.003402 20 O -0.364048 0.002294 21 H 0.180984 -0.000017 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.707143 -0.000755 5 C 2.176450 0.005307 6 C 0.273719 -0.006639 9 C -0.340829 0.979286 11 C -0.034989 0.014354 15 C -0.595780 0.009571 19 O -0.588364 -0.003402 20 O -0.183064 0.002277 Electronic spatial extent (au): = 1153.3105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2767 Y= -0.5901 Z= 1.3684 Tot= 1.5156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7110 YY= -48.6073 ZZ= -50.1174 XY= -1.1967 XZ= 1.5298 YZ= 3.2071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2324 YY= 1.8713 ZZ= 0.3612 XY= -1.1967 XZ= 1.5298 YZ= 3.2071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7688 YYY= 19.0793 ZZZ= -2.3281 XYY= 7.7591 XXY= 5.2731 XXZ= 3.7623 XZZ= 2.8181 YZZ= 5.1180 YYZ= 9.1387 XYZ= 5.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.7058 YYYY= -343.6198 ZZZZ= -253.8167 XXXY= 1.8209 XXXZ= -1.9123 YYYX= 24.0300 YYYZ= 16.6255 ZZZX= 0.6193 ZZZY= 2.0128 XXYY= -221.2782 XXZZ= -190.3418 YYZZ= -104.2423 XXYZ= 4.8578 YYXZ= 10.6318 ZZXY= 8.4091 N-N= 4.113131976251D+02 E-N=-1.725107991647D+03 KE= 3.841605029139D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00006 0.24959 0.08906 0.08325 2 C(13) -0.00192 -2.15979 -0.77067 -0.72043 3 H(1) -0.00002 -0.09553 -0.03409 -0.03187 4 H(1) 0.00058 2.61433 0.93286 0.87205 5 C(13) 0.05448 61.24862 21.85503 20.43034 6 C(13) -0.02797 -31.44448 -11.22017 -10.48875 7 H(1) 0.00946 42.27244 15.08386 14.10057 8 H(1) 0.00439 19.64464 7.00969 6.55275 9 C(13) 0.03758 42.25167 15.07645 14.09364 10 H(1) -0.01360 -60.79137 -21.69187 -20.27782 11 C(13) -0.02752 -30.93291 -11.03763 -10.31811 12 H(1) 0.00987 44.12414 15.74459 14.71823 13 H(1) 0.02954 132.05051 47.11890 44.04731 14 H(1) 0.00494 22.09349 7.88350 7.36959 15 C(13) 0.00047 0.52640 0.18783 0.17559 16 H(1) 0.00008 0.37653 0.13436 0.12560 17 H(1) 0.00006 0.27178 0.09698 0.09066 18 H(1) -0.00007 -0.29092 -0.10381 -0.09704 19 O(17) -0.00088 0.53610 0.19129 0.17882 20 O(17) 0.00291 -1.76331 -0.62919 -0.58818 21 H(1) 0.00006 0.26487 0.09451 0.08835 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001914 -0.002297 0.000383 2 Atom 0.004688 -0.002805 -0.001884 3 Atom 0.002611 -0.000564 -0.002047 4 Atom 0.002991 -0.001543 -0.001448 5 Atom 0.070808 -0.031802 -0.039006 6 Atom 0.009467 -0.004776 -0.004690 7 Atom 0.003236 0.003008 -0.006244 8 Atom 0.000185 -0.007421 0.007237 9 Atom 0.043442 0.120262 -0.163704 10 Atom -0.039149 -0.019669 0.058818 11 Atom -0.003836 0.014126 -0.010290 12 Atom -0.004149 0.000637 0.003512 13 Atom -0.006458 0.015405 -0.008947 14 Atom 0.007349 0.000442 -0.007791 15 Atom 0.007898 -0.006279 -0.001619 16 Atom 0.002599 -0.001439 -0.001160 17 Atom 0.005947 -0.007615 0.001668 18 Atom 0.003345 -0.002685 -0.000660 19 Atom 0.010575 -0.007448 -0.003126 20 Atom 0.000980 0.004895 -0.005875 21 Atom 0.001259 0.000540 -0.001798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000450 -0.002895 0.000603 2 Atom -0.003238 -0.004562 0.001889 3 Atom -0.002178 -0.001382 0.000848 4 Atom -0.000094 -0.001049 0.000443 5 Atom 0.039460 0.021932 0.009772 6 Atom -0.004383 -0.010239 0.002791 7 Atom -0.012486 -0.005024 0.005891 8 Atom -0.001238 -0.012733 0.002703 9 Atom 0.640090 0.483764 0.512744 10 Atom 0.042054 -0.005867 -0.028758 11 Atom -0.000817 0.007927 0.000043 12 Atom -0.005657 0.005999 -0.011438 13 Atom -0.002959 0.001800 -0.001909 14 Atom -0.012521 0.000212 0.000938 15 Atom -0.003546 0.000869 0.002088 16 Atom -0.003122 0.003344 -0.002094 17 Atom -0.000108 0.009070 0.001410 18 Atom 0.000288 0.002436 0.000371 19 Atom 0.003189 -0.010559 0.002100 20 Atom 0.008272 -0.000442 0.000262 21 Atom 0.002423 0.000126 0.000556 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.305 -0.466 -0.435 -0.1124 0.9422 -0.3157 1 H(1) Bbb -0.0018 -0.949 -0.339 -0.316 0.6089 0.3164 0.7274 Bcc 0.0042 2.253 0.804 0.752 0.7852 -0.1105 -0.6093 Baa -0.0044 -0.584 -0.208 -0.195 0.2193 -0.5360 0.8152 2 C(13) Bbb -0.0039 -0.528 -0.188 -0.176 0.4947 0.7813 0.3806 Bcc 0.0083 1.112 0.397 0.371 0.8409 -0.3198 -0.4365 Baa -0.0025 -1.328 -0.474 -0.443 0.1534 -0.2479 0.9566 3 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.4870 0.8613 0.1451 Bcc 0.0041 2.209 0.788 0.737 0.8598 -0.4436 -0.2528 Baa -0.0020 -1.085 -0.387 -0.362 0.1441 -0.6479 0.7480 4 H(1) Bbb -0.0012 -0.640 -0.229 -0.214 0.1738 0.7607 0.6254 Bcc 0.0032 1.725 0.616 0.576 0.9742 -0.0399 -0.2222 Baa -0.0467 -6.263 -2.235 -2.089 -0.1718 0.8173 -0.5500 5 C(13) Bbb -0.0420 -5.640 -2.013 -1.881 -0.3261 0.4796 0.8146 Bcc 0.0887 11.903 4.247 3.971 0.9296 0.3193 0.1841 Baa -0.0101 -1.356 -0.484 -0.452 0.4431 -0.1021 0.8906 6 C(13) Bbb -0.0060 -0.807 -0.288 -0.269 0.2607 0.9652 -0.0190 Bcc 0.0161 2.163 0.772 0.722 0.8577 -0.2406 -0.4543 Baa -0.0097 -5.193 -1.853 -1.732 0.4995 0.7154 -0.4886 7 H(1) Bbb -0.0083 -4.443 -1.585 -1.482 0.5468 0.1771 0.8183 Bcc 0.0181 9.636 3.438 3.214 -0.6719 0.6759 0.3027 Baa -0.0097 -5.184 -1.850 -1.729 0.7350 -0.3123 0.6019 8 H(1) Bbb -0.0075 -4.027 -1.437 -1.343 0.3177 0.9428 0.1012 Bcc 0.0173 9.211 3.287 3.073 -0.5990 0.1168 0.7922 Baa -0.5594 -75.071 -26.787 -25.041 0.7538 -0.6527 -0.0759 9 C(13) Bbb -0.5530 -74.213 -26.481 -24.755 -0.2672 -0.4100 0.8720 Bcc 1.1125 149.285 53.268 49.796 0.6003 0.6371 0.4835 Baa -0.0740 -39.478 -14.087 -13.169 0.7584 -0.6431 -0.1058 10 H(1) Bbb 0.0022 1.153 0.411 0.385 0.6237 0.6690 0.4042 Bcc 0.0718 38.325 13.675 12.784 -0.1892 -0.3725 0.9085 Baa -0.0156 -2.097 -0.748 -0.700 -0.5585 -0.0165 0.8293 11 C(13) Bbb 0.0015 0.196 0.070 0.065 0.8279 0.0515 0.5586 Bcc 0.0142 1.901 0.678 0.634 -0.0520 0.9985 -0.0151 Baa -0.0095 -5.061 -1.806 -1.688 0.1134 0.7712 0.6264 12 H(1) Bbb -0.0074 -3.924 -1.400 -1.309 0.9239 0.1501 -0.3521 Bcc 0.0168 8.984 3.206 2.997 0.3655 -0.6186 0.6955 Baa -0.0099 -5.280 -1.884 -1.761 -0.4544 0.0140 0.8907 13 H(1) Bbb -0.0061 -3.247 -1.159 -1.083 0.8802 0.1609 0.4465 Bcc 0.0160 8.527 3.043 2.844 -0.1370 0.9869 -0.0855 Baa -0.0095 -5.086 -1.815 -1.697 0.5357 0.7147 -0.4497 14 H(1) Bbb -0.0074 -3.925 -1.401 -1.309 0.2842 0.3489 0.8931 Bcc 0.0169 9.012 3.216 3.006 0.7951 -0.6062 -0.0162 Baa -0.0079 -1.061 -0.379 -0.354 0.2237 0.9154 -0.3347 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.0419 0.3341 0.9416 Bcc 0.0087 1.174 0.419 0.392 0.9738 -0.2247 0.0363 Baa -0.0034 -1.813 -0.647 -0.605 -0.0052 0.7264 0.6873 16 H(1) Bbb -0.0030 -1.581 -0.564 -0.527 0.6352 0.5332 -0.5588 Bcc 0.0064 3.394 1.211 1.132 0.7723 -0.4337 0.4642 Baa -0.0082 -4.355 -1.554 -1.453 0.2243 0.9140 -0.3381 17 H(1) Bbb -0.0050 -2.664 -0.951 -0.889 -0.5815 0.4039 0.7062 Bcc 0.0132 7.019 2.505 2.341 0.7820 0.0382 0.6221 Baa -0.0028 -1.471 -0.525 -0.491 0.0425 0.9742 -0.2216 18 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 -0.4301 0.2181 0.8761 Bcc 0.0045 2.412 0.861 0.804 0.9018 0.0580 0.4283 Baa -0.0116 0.842 0.301 0.281 0.4038 -0.6362 0.6575 19 O(17) Bbb -0.0048 0.348 0.124 0.116 0.2467 0.7677 0.5913 Bcc 0.0164 -1.190 -0.425 -0.397 0.8810 0.0765 -0.4670 Baa -0.0063 0.452 0.161 0.151 0.4681 -0.3663 0.8042 20 O(17) Bbb -0.0052 0.375 0.134 0.125 0.6292 -0.5008 -0.5944 Bcc 0.0114 -0.828 -0.295 -0.276 0.6204 0.7842 -0.0039 Baa -0.0021 -1.100 -0.392 -0.367 0.3062 -0.4630 0.8318 21 H(1) Bbb -0.0013 -0.708 -0.253 -0.236 -0.5860 0.5970 0.5480 Bcc 0.0034 1.808 0.645 0.603 0.7503 0.6552 0.0885 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000205141 -0.000341528 0.003888933 2 6 -0.000924371 0.000121905 0.000456914 3 1 -0.000710223 0.003882883 -0.000153178 4 1 -0.003496433 -0.001287087 -0.000328088 5 6 -0.001702054 0.004615674 -0.000908663 6 6 0.001443096 0.000161208 0.000332567 7 1 -0.000325085 0.003920733 -0.000032158 8 1 0.000466273 -0.000355063 0.003554517 9 6 0.001511308 0.001483780 0.000181574 10 1 0.001154079 0.001572044 -0.003518719 11 6 0.000402399 -0.000230155 -0.000224256 12 1 0.000802099 -0.000563453 0.003953641 13 1 -0.001042458 -0.004116858 -0.000766989 14 1 0.004033965 -0.000413309 -0.001478978 15 6 -0.000454719 -0.000096267 -0.000944984 16 1 -0.000110466 0.003664903 -0.001584576 17 1 0.002134537 -0.001390453 -0.002689183 18 1 -0.003234814 -0.001068748 -0.001463013 19 8 0.014829054 -0.000131277 0.005181729 20 8 -0.018369229 -0.001433003 0.004702883 21 1 0.003387900 -0.007995930 -0.008159974 ------------------------------------------------------------------- Cartesian Forces: Max 0.018369229 RMS 0.003926649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017995808 RMS 0.003286283 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00340 0.00347 0.00479 0.00826 Eigenvalues --- 0.00851 0.00866 0.01018 0.03690 0.04110 Eigenvalues --- 0.05443 0.05524 0.05585 0.05604 0.05637 Eigenvalues --- 0.05675 0.07015 0.07094 0.07191 0.09968 Eigenvalues --- 0.13282 0.15868 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16725 0.22023 Eigenvalues --- 0.22056 0.25000 0.26620 0.29224 0.29273 Eigenvalues --- 0.32860 0.33062 0.33221 0.33702 0.33765 Eigenvalues --- 0.33817 0.34046 0.34065 0.34078 0.34176 Eigenvalues --- 0.34202 0.34323 0.34365 0.35003 0.36754 Eigenvalues --- 0.38127 0.52621 RFO step: Lambda=-3.28011237D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04794024 RMS(Int)= 0.00165115 Iteration 2 RMS(Cart)= 0.00154967 RMS(Int)= 0.00001834 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07035 -0.00387 0.00000 -0.01120 -0.01120 2.05914 R2 2.07199 -0.00389 0.00000 -0.01131 -0.01131 2.06068 R3 2.06719 -0.00369 0.00000 -0.01065 -0.01065 2.05654 R4 2.89537 -0.00669 0.00000 -0.02263 -0.02263 2.87274 R5 2.95258 -0.00861 0.00000 -0.03194 -0.03194 2.92064 R6 2.89438 -0.00696 0.00000 -0.02350 -0.02350 2.87088 R7 2.74180 -0.00966 0.00000 -0.02511 -0.02511 2.71670 R8 2.07835 -0.00392 0.00000 -0.01152 -0.01152 2.06683 R9 2.07640 -0.00358 0.00000 -0.01049 -0.01049 2.06591 R10 2.82598 -0.00718 0.00000 -0.02164 -0.02164 2.80433 R11 2.05669 -0.00401 0.00000 -0.01136 -0.01136 2.04534 R12 2.82244 -0.00689 0.00000 -0.02063 -0.02063 2.80181 R13 2.07728 -0.00402 0.00000 -0.01180 -0.01180 2.06548 R14 2.08665 -0.00419 0.00000 -0.01249 -0.01249 2.07416 R15 2.07252 -0.00429 0.00000 -0.01249 -0.01249 2.06003 R16 2.07221 -0.00392 0.00000 -0.01139 -0.01139 2.06081 R17 2.06991 -0.00361 0.00000 -0.01046 -0.01046 2.05946 R18 2.06788 -0.00366 0.00000 -0.01057 -0.01057 2.05731 R19 2.76218 -0.01800 0.00000 -0.04853 -0.04853 2.71365 R20 1.84010 -0.01189 0.00000 -0.02246 -0.02246 1.81764 A1 1.89415 0.00065 0.00000 0.00385 0.00384 1.89800 A2 1.89169 0.00064 0.00000 0.00467 0.00467 1.89636 A3 1.92918 -0.00054 0.00000 -0.00296 -0.00297 1.92621 A4 1.89023 0.00059 0.00000 0.00298 0.00297 1.89320 A5 1.92681 -0.00075 0.00000 -0.00499 -0.00500 1.92180 A6 1.93069 -0.00052 0.00000 -0.00312 -0.00313 1.92757 A7 1.92022 0.00009 0.00000 0.00084 0.00083 1.92105 A8 1.94854 0.00033 0.00000 0.00151 0.00150 1.95004 A9 1.91710 0.00016 0.00000 0.00468 0.00467 1.92178 A10 1.95776 -0.00061 0.00000 -0.00646 -0.00646 1.95130 A11 1.77883 0.00028 0.00000 0.00204 0.00203 1.78085 A12 1.93439 -0.00025 0.00000 -0.00240 -0.00241 1.93198 A13 1.84067 0.00134 0.00000 0.00577 0.00575 1.84642 A14 1.86492 0.00087 0.00000 0.00157 0.00154 1.86647 A15 2.04544 -0.00396 0.00000 -0.01966 -0.01968 2.02576 A16 1.86666 -0.00026 0.00000 0.00634 0.00631 1.87297 A17 1.91957 0.00089 0.00000 0.00284 0.00283 1.92240 A18 1.91742 0.00134 0.00000 0.00516 0.00511 1.92254 A19 2.06693 0.00069 0.00000 0.00167 0.00158 2.06852 A20 2.13967 -0.00190 0.00000 -0.00915 -0.00923 2.13043 A21 2.06827 0.00117 0.00000 0.00461 0.00452 2.07279 A22 1.94559 -0.00057 0.00000 -0.00353 -0.00354 1.94205 A23 1.95468 -0.00130 0.00000 -0.00860 -0.00862 1.94606 A24 1.94955 -0.00014 0.00000 -0.00015 -0.00015 1.94940 A25 1.84904 0.00075 0.00000 0.00322 0.00320 1.85224 A26 1.88861 0.00061 0.00000 0.00493 0.00493 1.89354 A27 1.87147 0.00080 0.00000 0.00497 0.00496 1.87643 A28 1.92386 -0.00080 0.00000 -0.00491 -0.00492 1.91894 A29 1.93651 -0.00091 0.00000 -0.00593 -0.00594 1.93057 A30 1.93141 -0.00044 0.00000 -0.00237 -0.00238 1.92903 A31 1.88762 0.00082 0.00000 0.00439 0.00437 1.89199 A32 1.88352 0.00072 0.00000 0.00505 0.00504 1.88857 A33 1.89950 0.00071 0.00000 0.00433 0.00432 1.90382 A34 1.90877 -0.00313 0.00000 -0.01236 -0.01236 1.89641 A35 1.74550 -0.00084 0.00000 -0.00515 -0.00515 1.74035 D1 0.95936 0.00029 0.00000 0.00537 0.00537 0.96473 D2 -3.13835 -0.00020 0.00000 -0.00130 -0.00130 -3.13965 D3 -0.98526 -0.00018 0.00000 0.00000 0.00001 -0.98525 D4 -1.13653 0.00031 0.00000 0.00572 0.00572 -1.13081 D5 1.04895 -0.00018 0.00000 -0.00095 -0.00095 1.04800 D6 -3.08115 -0.00016 0.00000 0.00035 0.00036 -3.08079 D7 3.05469 0.00040 0.00000 0.00725 0.00725 3.06194 D8 -1.04301 -0.00009 0.00000 0.00058 0.00058 -1.04244 D9 1.11007 -0.00007 0.00000 0.00188 0.00188 1.11195 D10 1.00185 0.00018 0.00000 -0.01240 -0.01240 0.98946 D11 -0.98033 -0.00052 0.00000 -0.02286 -0.02285 -1.00318 D12 -3.13917 -0.00021 0.00000 -0.01711 -0.01712 3.12690 D13 -1.17834 0.00012 0.00000 -0.01029 -0.01028 -1.18863 D14 3.12266 -0.00057 0.00000 -0.02074 -0.02074 3.10192 D15 0.96382 -0.00026 0.00000 -0.01499 -0.01501 0.94881 D16 3.03509 0.00054 0.00000 -0.00566 -0.00565 3.02944 D17 1.05291 -0.00016 0.00000 -0.01612 -0.01611 1.03680 D18 -1.10593 0.00015 0.00000 -0.01037 -0.01038 -1.11631 D19 -1.11613 0.00006 0.00000 0.00294 0.00294 -1.11319 D20 3.07651 0.00015 0.00000 0.00447 0.00447 3.08097 D21 0.96604 0.00016 0.00000 0.00457 0.00456 0.97061 D22 1.04837 -0.00003 0.00000 0.00032 0.00032 1.04868 D23 -1.04218 0.00006 0.00000 0.00185 0.00184 -1.04033 D24 3.13054 0.00007 0.00000 0.00195 0.00194 3.13248 D25 3.02380 -0.00019 0.00000 -0.00243 -0.00242 3.02138 D26 0.93325 -0.00010 0.00000 -0.00089 -0.00089 0.93236 D27 -1.17721 -0.00010 0.00000 -0.00080 -0.00079 -1.17800 D28 -1.06590 -0.00011 0.00000 -0.00707 -0.00706 -1.07297 D29 -3.10141 -0.00042 0.00000 -0.01102 -0.01102 -3.11243 D30 1.09546 0.00025 0.00000 -0.00354 -0.00354 1.09192 D31 -1.40357 -0.00012 0.00000 -0.00214 -0.00216 -1.40573 D32 1.59761 -0.00039 0.00000 -0.02583 -0.02583 1.57178 D33 0.69753 -0.00046 0.00000 -0.00634 -0.00635 0.69117 D34 -2.58447 -0.00074 0.00000 -0.03003 -0.03002 -2.61450 D35 2.74769 0.00056 0.00000 0.00617 0.00617 2.75386 D36 -0.53431 0.00028 0.00000 -0.01752 -0.01750 -0.55181 D37 0.68704 -0.00002 0.00000 0.01094 0.01096 0.69800 D38 -1.38125 0.00028 0.00000 0.01497 0.01497 -1.36628 D39 2.80230 0.00026 0.00000 0.01469 0.01470 2.81700 D40 -2.59507 -0.00033 0.00000 -0.01300 -0.01300 -2.60806 D41 1.61983 -0.00003 0.00000 -0.00897 -0.00899 1.61084 D42 -0.47980 -0.00005 0.00000 -0.00925 -0.00926 -0.48906 D43 -2.04570 0.00117 0.00000 0.14471 0.14471 -1.90099 Item Value Threshold Converged? Maximum Force 0.017996 0.000450 NO RMS Force 0.003286 0.000300 NO Maximum Displacement 0.234163 0.001800 NO RMS Displacement 0.047936 0.001200 NO Predicted change in Energy=-1.698195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.488704 -0.879578 -1.935192 2 6 0 1.685726 -1.031606 -0.874339 3 1 0 1.753664 -2.102541 -0.680449 4 1 0 2.642871 -0.575404 -0.629198 5 6 0 0.575194 -0.418188 -0.036835 6 6 0 -0.793736 -0.989197 -0.471180 7 1 0 -0.710489 -2.074636 -0.365736 8 1 0 -0.905157 -0.773470 -1.537107 9 6 0 -1.974804 -0.492076 0.277267 10 1 0 -2.196536 -0.929195 1.242271 11 6 0 -2.730938 0.708588 -0.152768 12 1 0 -2.840146 0.740109 -1.239848 13 1 0 -2.211021 1.633462 0.128331 14 1 0 -3.724047 0.741315 0.295590 15 6 0 0.820537 -0.610249 1.450074 16 1 0 0.805990 -1.672743 1.695351 17 1 0 0.047184 -0.111702 2.034093 18 1 0 1.792888 -0.209480 1.731412 19 8 0 0.431623 0.977093 -0.351975 20 8 0 1.660696 1.648526 -0.034699 21 1 0 1.378380 2.147480 0.737639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089651 0.000000 3 H 1.772067 1.090464 0.000000 4 H 1.769250 1.088274 1.767898 0.000000 5 C 2.156651 1.520189 2.154084 2.156594 0.000000 6 C 2.713832 2.512383 2.787934 3.465034 1.545534 7 H 2.954287 2.662412 2.484326 3.682680 2.122494 8 H 2.429053 2.686739 3.093481 3.667701 2.137400 9 C 4.128077 3.875148 4.172804 4.706542 2.570333 10 H 4.866182 4.422950 4.547271 5.200713 3.095113 11 C 4.848163 4.801651 5.319074 5.545578 3.494792 12 H 4.673953 4.874022 5.431085 5.671591 3.801769 13 H 4.925593 4.826238 5.507320 5.386391 3.464036 14 H 5.897156 5.811852 6.248639 6.567086 4.465247 15 C 3.461071 2.515749 2.763475 2.765047 1.519204 16 H 3.778366 2.790752 2.593692 3.159400 2.151195 17 H 4.292183 3.462661 3.774156 3.747763 2.159044 18 H 3.739725 2.734467 3.066316 2.535517 2.157089 19 O 2.659177 2.424976 3.367467 2.716011 1.437614 20 O 3.167454 2.808688 3.807380 2.502790 2.334443 21 H 4.039713 3.577642 4.496053 3.298678 2.797780 6 7 8 9 10 6 C 0.000000 7 H 1.093721 0.000000 8 H 1.093231 1.761545 0.000000 9 C 1.483989 2.125192 2.124919 0.000000 10 H 2.215257 2.471043 3.068689 1.082345 0.000000 11 C 2.595498 3.445853 2.728803 1.482654 2.216767 12 H 2.787319 3.636248 2.474564 2.137460 3.059694 13 H 3.040798 4.030595 3.205041 2.143803 2.794331 14 H 3.488457 4.177135 3.687749 2.140430 2.453589 15 C 2.537853 2.790276 3.453681 3.033706 3.040993 16 H 2.778527 2.590233 3.766364 3.337327 3.126229 17 H 2.784517 3.191607 3.754778 2.705467 2.515860 18 H 3.485684 3.760815 4.275598 4.048444 4.083228 19 O 2.319916 3.258475 2.501197 2.888821 3.617011 20 O 3.629371 4.426516 3.834956 4.230408 4.811812 21 H 4.002259 4.838086 4.349822 4.292207 4.743480 11 12 13 14 15 11 C 0.000000 12 H 1.093007 0.000000 13 H 1.097598 1.750941 0.000000 14 H 1.090120 1.771680 1.764412 0.000000 15 C 4.113564 4.739172 3.996447 4.879836 0.000000 16 H 4.647165 5.266076 4.742247 5.320549 1.090534 17 H 3.629490 4.447578 3.431766 4.239365 1.089817 18 H 4.985778 5.585258 4.690159 5.779461 1.088684 19 O 3.180183 3.398375 2.764974 4.212425 2.432753 20 O 4.492646 4.747124 3.875177 5.470610 2.830633 21 H 4.444066 4.866941 3.676856 5.311070 2.902383 16 17 18 19 20 16 H 0.000000 17 H 1.768441 0.000000 18 H 1.765334 1.774446 0.000000 19 O 3.369469 2.650771 2.757081 0.000000 20 O 3.841148 3.159386 2.566867 1.436004 0.000000 21 H 3.979818 2.925198 2.591267 1.858336 0.961854 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.514688 -0.891871 -1.906990 2 6 0 1.702612 -1.034205 -0.843145 3 1 0 1.771275 -2.103251 -0.639337 4 1 0 2.656491 -0.573625 -0.593502 5 6 0 0.583271 -0.416162 -0.020908 6 6 0 -0.780429 -0.994164 -0.462396 7 1 0 -0.695639 -2.078446 -0.346764 8 1 0 -0.882856 -0.787974 -1.531109 9 6 0 -1.969245 -0.493353 0.271178 10 1 0 -2.198552 -0.922592 1.237948 11 6 0 -2.724270 0.701734 -0.175997 12 1 0 -2.823875 0.723546 -1.264237 13 1 0 -2.208994 1.630245 0.101637 14 1 0 -3.721402 0.736005 0.263225 15 6 0 0.815814 -0.594711 1.469737 16 1 0 0.801520 -1.655064 1.724122 17 1 0 0.036156 -0.092938 2.042502 18 1 0 1.784704 -0.189210 1.756192 19 8 0 0.439314 0.975983 -0.349455 20 8 0 1.663975 1.653056 -0.027143 21 1 0 1.373657 2.158035 0.738281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7762332 1.4431835 1.2330213 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.4151596406 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4018238954 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006335 0.003295 -0.002665 Ang= 0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794573412 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000068494 -0.000084792 -0.000028605 2 6 0.000781288 -0.000286583 -0.000009250 3 1 0.000046554 0.000075405 -0.000104820 4 1 0.000119613 -0.000272911 -0.000240154 5 6 -0.002858293 0.001215697 -0.001909975 6 6 0.000333985 -0.001878995 0.000142750 7 1 -0.000242118 0.000031763 -0.000307446 8 1 -0.000203219 -0.000171828 -0.000063924 9 6 -0.000947892 -0.000092686 0.000210931 10 1 -0.000060098 -0.000179367 -0.000044635 11 6 -0.000625049 0.000284120 0.000194444 12 1 0.000069072 0.000108492 0.000072988 13 1 0.000028734 0.000035804 -0.000128915 14 1 -0.000033610 0.000207426 -0.000100924 15 6 0.000384981 -0.000348834 0.000989678 16 1 0.000068808 0.000247657 0.000253596 17 1 0.000063345 -0.000084670 0.000183089 18 1 0.000136859 -0.000484163 0.000362477 19 8 0.007614236 0.000113586 0.000611065 20 8 -0.007313303 0.000493410 -0.000072357 21 1 0.002567614 0.001071467 -0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614236 RMS 0.001497603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007237111 RMS 0.001047906 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-1.70D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6545D-01 Trust test= 9.17D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00340 0.00347 0.00505 0.00824 Eigenvalues --- 0.00851 0.00878 0.01018 0.03808 0.04115 Eigenvalues --- 0.05490 0.05572 0.05615 0.05652 0.05675 Eigenvalues --- 0.05685 0.07008 0.07116 0.07254 0.09786 Eigenvalues --- 0.13157 0.15413 0.15819 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16308 0.16689 0.21966 Eigenvalues --- 0.22048 0.23746 0.27350 0.29231 0.30232 Eigenvalues --- 0.32765 0.33092 0.33328 0.33724 0.33792 Eigenvalues --- 0.33879 0.34050 0.34072 0.34139 0.34191 Eigenvalues --- 0.34287 0.34346 0.34761 0.34979 0.36051 Eigenvalues --- 0.40581 0.52609 RFO step: Lambda=-4.48242229D-04 EMin= 2.30258012D-03 Quartic linear search produced a step of -0.06307. Iteration 1 RMS(Cart)= 0.01917172 RMS(Int)= 0.00017125 Iteration 2 RMS(Cart)= 0.00023315 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00000 0.00071 -0.00225 -0.00155 2.05760 R2 2.06068 -0.00009 0.00071 -0.00253 -0.00182 2.05886 R3 2.05654 -0.00006 0.00067 -0.00232 -0.00165 2.05489 R4 2.87274 0.00118 0.00143 -0.00079 0.00064 2.87338 R5 2.92064 0.00211 0.00201 0.00094 0.00295 2.92359 R6 2.87088 0.00194 0.00148 0.00145 0.00293 2.87381 R7 2.71670 0.00123 0.00158 -0.00206 -0.00047 2.71622 R8 2.06683 -0.00008 0.00073 -0.00255 -0.00182 2.06501 R9 2.06591 0.00005 0.00066 -0.00198 -0.00132 2.06459 R10 2.80433 0.00147 0.00137 -0.00018 0.00119 2.80552 R11 2.04534 0.00004 0.00072 -0.00217 -0.00146 2.04388 R12 2.80181 0.00079 0.00130 -0.00193 -0.00063 2.80118 R13 2.06548 -0.00008 0.00074 -0.00259 -0.00185 2.06363 R14 2.07416 0.00001 0.00079 -0.00249 -0.00171 2.07245 R15 2.06003 0.00000 0.00079 -0.00254 -0.00175 2.05828 R16 2.06081 -0.00019 0.00072 -0.00281 -0.00209 2.05872 R17 2.05946 0.00001 0.00066 -0.00207 -0.00141 2.05804 R18 2.05731 0.00004 0.00067 -0.00203 -0.00136 2.05595 R19 2.71365 -0.00335 0.00306 -0.01831 -0.01525 2.69840 R20 1.81764 -0.00021 0.00142 -0.00489 -0.00347 1.81417 A1 1.89800 -0.00012 -0.00024 -0.00067 -0.00091 1.89708 A2 1.89636 -0.00023 -0.00029 0.00012 -0.00018 1.89618 A3 1.92621 0.00004 0.00019 -0.00051 -0.00032 1.92588 A4 1.89320 -0.00025 -0.00019 -0.00060 -0.00078 1.89241 A5 1.92180 0.00001 0.00032 -0.00120 -0.00089 1.92092 A6 1.92757 0.00053 0.00020 0.00283 0.00302 1.93059 A7 1.92105 -0.00018 -0.00005 -0.00296 -0.00303 1.91802 A8 1.95004 -0.00012 -0.00009 -0.00370 -0.00381 1.94623 A9 1.92178 -0.00012 -0.00029 0.00083 0.00054 1.92232 A10 1.95130 -0.00010 0.00041 -0.00284 -0.00246 1.94884 A11 1.78085 0.00044 -0.00013 0.00710 0.00698 1.78783 A12 1.93198 0.00012 0.00015 0.00252 0.00267 1.93465 A13 1.84642 0.00004 -0.00036 0.00390 0.00353 1.84995 A14 1.86647 -0.00022 -0.00010 -0.00074 -0.00084 1.86563 A15 2.02576 0.00093 0.00124 0.00076 0.00200 2.02776 A16 1.87297 -0.00005 -0.00040 -0.00184 -0.00223 1.87074 A17 1.92240 -0.00037 -0.00018 -0.00017 -0.00036 1.92205 A18 1.92254 -0.00038 -0.00032 -0.00195 -0.00227 1.92027 A19 2.06852 -0.00021 -0.00010 -0.00077 -0.00086 2.06765 A20 2.13043 0.00030 0.00058 -0.00065 -0.00006 2.13037 A21 2.07279 -0.00008 -0.00029 0.00063 0.00035 2.07314 A22 1.94205 0.00000 0.00022 -0.00096 -0.00073 1.94131 A23 1.94606 -0.00003 0.00054 -0.00215 -0.00161 1.94445 A24 1.94940 0.00036 0.00001 0.00253 0.00254 1.95194 A25 1.85224 -0.00014 -0.00020 -0.00107 -0.00127 1.85097 A26 1.89354 -0.00011 -0.00031 0.00081 0.00050 1.89404 A27 1.87643 -0.00011 -0.00031 0.00077 0.00045 1.87689 A28 1.91894 0.00024 0.00031 -0.00032 -0.00001 1.91893 A29 1.93057 0.00017 0.00037 0.00028 0.00065 1.93122 A30 1.92903 0.00056 0.00015 0.00301 0.00315 1.93219 A31 1.89199 -0.00027 -0.00028 -0.00115 -0.00142 1.89057 A32 1.88857 -0.00051 -0.00032 -0.00288 -0.00319 1.88537 A33 1.90382 -0.00022 -0.00027 0.00092 0.00064 1.90446 A34 1.89641 0.00724 0.00078 0.02456 0.02534 1.92175 A35 1.74035 0.00504 0.00032 0.02835 0.02867 1.76902 D1 0.96473 0.00018 -0.00034 0.00639 0.00605 0.97078 D2 -3.13965 -0.00017 0.00008 -0.00216 -0.00208 3.14146 D3 -0.98525 -0.00018 0.00000 -0.00093 -0.00093 -0.98618 D4 -1.13081 0.00029 -0.00036 0.00832 0.00795 -1.12285 D5 1.04800 -0.00006 0.00006 -0.00024 -0.00017 1.04783 D6 -3.08079 -0.00007 -0.00002 0.00100 0.00097 -3.07982 D7 3.06194 0.00026 -0.00046 0.00803 0.00757 3.06951 D8 -1.04244 -0.00009 -0.00004 -0.00052 -0.00055 -1.04299 D9 1.11195 -0.00010 -0.00012 0.00071 0.00059 1.11255 D10 0.98946 -0.00025 0.00078 -0.01993 -0.01915 0.97031 D11 -1.00318 -0.00011 0.00144 -0.01930 -0.01786 -1.02104 D12 3.12690 -0.00009 0.00108 -0.01669 -0.01561 3.11129 D13 -1.18863 0.00011 0.00065 -0.01087 -0.01023 -1.19886 D14 3.10192 0.00024 0.00131 -0.01025 -0.00894 3.09297 D15 0.94881 0.00027 0.00095 -0.00764 -0.00669 0.94212 D16 3.02944 -0.00024 0.00036 -0.01656 -0.01621 3.01323 D17 1.03680 -0.00010 0.00102 -0.01594 -0.01492 1.02187 D18 -1.11631 -0.00007 0.00065 -0.01333 -0.01267 -1.12898 D19 -1.11319 0.00002 -0.00019 -0.01566 -0.01585 -1.12904 D20 3.08097 0.00009 -0.00028 -0.01421 -0.01449 3.06648 D21 0.97061 -0.00011 -0.00029 -0.01754 -0.01783 0.95278 D22 1.04868 -0.00037 -0.00002 -0.02445 -0.02447 1.02421 D23 -1.04033 -0.00031 -0.00012 -0.02300 -0.02311 -1.06345 D24 3.13248 -0.00051 -0.00012 -0.02633 -0.02645 3.10603 D25 3.02138 0.00017 0.00015 -0.01591 -0.01576 3.00562 D26 0.93236 0.00024 0.00006 -0.01446 -0.01441 0.91796 D27 -1.17800 0.00004 0.00005 -0.01779 -0.01774 -1.19575 D28 -1.07297 -0.00001 0.00045 -0.00493 -0.00448 -1.07745 D29 -3.11243 0.00002 0.00070 -0.00557 -0.00487 -3.11729 D30 1.09192 -0.00016 0.00022 -0.00732 -0.00711 1.08481 D31 -1.40573 -0.00022 0.00014 -0.01313 -0.01299 -1.41872 D32 1.57178 -0.00020 0.00163 -0.01864 -0.01701 1.55477 D33 0.69117 0.00022 0.00040 -0.00758 -0.00718 0.68400 D34 -2.61450 0.00023 0.00189 -0.01309 -0.01120 -2.62569 D35 2.75386 -0.00030 -0.00039 -0.01113 -0.01152 2.74234 D36 -0.55181 -0.00029 0.00110 -0.01664 -0.01554 -0.56735 D37 0.69800 -0.00009 -0.00069 0.00246 0.00177 0.69977 D38 -1.36628 0.00011 -0.00094 0.00584 0.00489 -1.36139 D39 2.81700 0.00002 -0.00093 0.00460 0.00368 2.82068 D40 -2.60806 -0.00009 0.00082 -0.00319 -0.00237 -2.61043 D41 1.61084 0.00011 0.00057 0.00019 0.00076 1.61160 D42 -0.48906 0.00001 0.00058 -0.00105 -0.00046 -0.48952 D43 -1.90099 -0.00026 -0.00913 -0.00426 -0.01339 -1.91438 Item Value Threshold Converged? Maximum Force 0.007237 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.088635 0.001800 NO RMS Displacement 0.019192 0.001200 NO Predicted change in Energy=-2.325671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.498153 -0.890719 -1.930042 2 6 0 1.688111 -1.039363 -0.868262 3 1 0 1.746831 -2.109141 -0.670415 4 1 0 2.647244 -0.590846 -0.620595 5 6 0 0.575787 -0.416044 -0.039887 6 6 0 -0.792145 -0.990965 -0.477767 7 1 0 -0.706877 -2.076264 -0.383030 8 1 0 -0.904623 -0.767619 -1.541294 9 6 0 -1.977525 -0.504323 0.271992 10 1 0 -2.204407 -0.956787 1.227819 11 6 0 -2.726678 0.706499 -0.140263 12 1 0 -2.829013 0.757500 -1.226288 13 1 0 -2.202646 1.622459 0.158314 14 1 0 -3.721176 0.738056 0.302822 15 6 0 0.814808 -0.608675 1.449563 16 1 0 0.776412 -1.668680 1.698097 17 1 0 0.051839 -0.092886 2.030866 18 1 0 1.794933 -0.231556 1.733813 19 8 0 0.442203 0.978762 -0.360337 20 8 0 1.649708 1.672716 -0.045142 21 1 0 1.375642 2.194384 0.712738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088833 0.000000 3 H 1.770043 1.089503 0.000000 4 H 1.767763 1.087401 1.765911 0.000000 5 C 2.156100 1.520526 2.153019 2.158405 0.000000 6 C 2.713782 2.511274 2.780976 3.465528 1.547097 7 H 2.942944 2.654540 2.470699 3.676007 2.125866 8 H 2.437131 2.692413 3.096501 3.673512 2.137625 9 C 4.132626 3.875995 4.163460 4.710911 2.573803 10 H 4.866766 4.421773 4.532494 5.204716 3.103056 11 C 4.858355 4.802956 5.312360 5.549131 3.489477 12 H 4.683616 4.874558 5.428165 5.672238 3.791756 13 H 4.936923 4.824640 5.496362 5.387657 3.451734 14 H 5.905928 5.813007 6.241220 6.570803 4.462430 15 C 3.459514 2.514053 2.759415 2.764723 1.520756 16 H 3.780149 2.795252 2.597224 3.168291 2.151729 17 H 4.291522 3.460946 3.772957 3.743573 2.160317 18 H 3.734489 2.726675 3.050894 2.529577 2.160177 19 O 2.659692 2.425511 3.366503 2.719119 1.437364 20 O 3.185439 2.834497 3.834428 2.539673 2.348670 21 H 4.064131 3.613076 4.535551 3.339499 2.832057 6 7 8 9 10 6 C 0.000000 7 H 1.092758 0.000000 8 H 1.092531 1.758759 0.000000 9 C 1.484617 2.124759 2.123312 0.000000 10 H 2.214651 2.467927 3.064835 1.081575 0.000000 11 C 2.595710 3.447072 2.730531 1.482321 2.216063 12 H 2.786799 3.639336 2.475580 2.135901 3.058031 13 H 3.037120 4.026280 3.207180 2.141683 2.792195 14 H 3.489708 4.180525 3.687926 2.141209 2.455341 15 C 2.538315 2.797810 3.453539 3.032274 3.047297 16 H 2.766596 2.587926 3.759182 3.312653 3.100522 17 H 2.795012 3.215017 3.759044 2.716843 2.545949 18 H 3.487228 3.760721 4.278001 4.054968 4.095939 19 O 2.327494 3.264059 2.501688 2.907656 3.643231 20 O 3.639369 4.441004 3.836445 4.242274 4.836209 21 H 4.032747 4.876067 4.365058 4.326778 4.797077 11 12 13 14 15 11 C 0.000000 12 H 1.092028 0.000000 13 H 1.096696 1.748603 0.000000 14 H 1.089196 1.770456 1.763232 0.000000 15 C 4.098702 4.722716 3.968667 4.868661 0.000000 16 H 4.614400 5.238079 4.698650 5.288428 1.089428 17 H 3.615657 4.430747 3.395815 4.232286 1.089070 18 H 4.983681 5.578647 4.679766 5.780601 1.087962 19 O 3.188160 3.391118 2.771023 4.222730 2.436089 20 O 4.482787 4.721405 3.858050 5.462698 2.852358 21 H 4.446397 4.848049 3.665874 5.316623 2.952048 16 17 18 19 20 16 H 0.000000 17 H 1.766031 0.000000 18 H 1.761813 1.773654 0.000000 19 O 3.370133 2.649277 2.771320 0.000000 20 O 3.868650 3.159168 2.609985 1.427932 0.000000 21 H 4.031535 2.953222 2.665255 1.870972 0.960016 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.526753 -0.907954 -1.895940 2 6 0 1.702905 -1.049910 -0.830869 3 1 0 1.756245 -2.118475 -0.625105 4 1 0 2.660042 -0.602231 -0.574132 5 6 0 0.581904 -0.418107 -0.020819 6 6 0 -0.781939 -0.992408 -0.472063 7 1 0 -0.700794 -2.077261 -0.368957 8 1 0 -0.880394 -0.775965 -1.538404 9 6 0 -1.975366 -0.497620 0.259376 10 1 0 -2.215501 -0.943018 1.215284 11 6 0 -2.715998 0.712336 -0.170443 12 1 0 -2.804491 0.756261 -1.257993 13 1 0 -2.193309 1.628925 0.128559 14 1 0 -3.715917 0.749480 0.259824 15 6 0 0.801604 -0.601287 1.472792 16 1 0 0.757223 -1.659483 1.727947 17 1 0 0.032756 -0.079592 2.040930 18 1 0 1.779078 -0.224811 1.766854 19 8 0 0.456127 0.974843 -0.352308 20 8 0 1.661425 1.667763 -0.026563 21 1 0 1.379229 2.195255 0.724268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7514949 1.4464174 1.2293625 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.0629234623 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.0495917997 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000374 0.001599 0.001598 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794760321 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010063 0.000028284 -0.000602186 2 6 0.000259535 0.000019012 -0.000075516 3 1 0.000179686 -0.000544628 0.000048208 4 1 0.000600645 0.000302328 0.000049386 5 6 0.000165975 0.000484011 0.000109712 6 6 0.000105204 0.000285151 0.000063862 7 1 0.000245597 -0.000256794 0.000101856 8 1 -0.000135806 0.000022124 -0.000654837 9 6 -0.000397850 -0.000182940 0.000019010 10 1 -0.000192957 -0.000387137 0.000460235 11 6 -0.000099107 0.000091579 0.000140796 12 1 -0.000060295 0.000129306 -0.000564364 13 1 0.000235504 0.000587483 0.000062423 14 1 -0.000504991 0.000069108 0.000212250 15 6 0.000181890 0.000211985 0.000161106 16 1 -0.000045802 -0.000549333 0.000246346 17 1 -0.000314269 0.000215794 0.000377131 18 1 0.000546350 0.000262715 0.000246167 19 8 0.000338453 0.001092263 -0.000129962 20 8 -0.000318847 -0.002351330 -0.001771881 21 1 -0.000778851 0.000471020 0.001500258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351330 RMS 0.000537671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751857 RMS 0.000509698 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-04 DEPred=-2.33D-04 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 8.4853D-01 2.7825D-01 Trust test= 8.04D-01 RLast= 9.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00339 0.00344 0.00500 0.00799 Eigenvalues --- 0.00851 0.00879 0.01018 0.03794 0.04319 Eigenvalues --- 0.05480 0.05550 0.05603 0.05621 0.05656 Eigenvalues --- 0.05681 0.06949 0.07098 0.07256 0.09819 Eigenvalues --- 0.13190 0.15571 0.15852 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16082 0.16700 0.22020 Eigenvalues --- 0.22224 0.25575 0.27003 0.29228 0.30010 Eigenvalues --- 0.32814 0.33099 0.33353 0.33724 0.33791 Eigenvalues --- 0.33889 0.34050 0.34072 0.34137 0.34191 Eigenvalues --- 0.34283 0.34347 0.34908 0.35762 0.37813 Eigenvalues --- 0.41848 0.54316 RFO step: Lambda=-1.12794675D-04 EMin= 2.28694395D-03 Quartic linear search produced a step of -0.15779. Iteration 1 RMS(Cart)= 0.01849019 RMS(Int)= 0.00082391 Iteration 2 RMS(Cart)= 0.00078786 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00059 0.00024 0.00078 0.00102 2.05862 R2 2.05886 0.00055 0.00029 0.00057 0.00086 2.05972 R3 2.05489 0.00067 0.00026 0.00090 0.00116 2.05605 R4 2.87338 0.00115 -0.00010 0.00352 0.00342 2.87680 R5 2.92359 0.00062 -0.00047 0.00319 0.00273 2.92632 R6 2.87381 0.00105 -0.00046 0.00421 0.00375 2.87756 R7 2.71622 -0.00060 0.00007 -0.00151 -0.00144 2.71479 R8 2.06501 0.00028 0.00029 -0.00008 0.00021 2.06522 R9 2.06459 0.00066 0.00021 0.00104 0.00125 2.06584 R10 2.80552 0.00108 -0.00019 0.00323 0.00304 2.80856 R11 2.04388 0.00061 0.00023 0.00082 0.00105 2.04493 R12 2.80118 0.00098 0.00010 0.00217 0.00227 2.80345 R13 2.06363 0.00057 0.00029 0.00062 0.00091 2.06454 R14 2.07245 0.00062 0.00027 0.00082 0.00109 2.07355 R15 2.05828 0.00055 0.00028 0.00059 0.00087 2.05915 R16 2.05872 0.00059 0.00033 0.00055 0.00088 2.05960 R17 2.05804 0.00052 0.00022 0.00067 0.00089 2.05894 R18 2.05595 0.00065 0.00022 0.00098 0.00120 2.05715 R19 2.69840 -0.00190 0.00241 -0.01075 -0.00835 2.69005 R20 1.81417 0.00166 0.00055 0.00114 0.00169 1.81585 A1 1.89708 -0.00012 0.00014 -0.00071 -0.00057 1.89651 A2 1.89618 -0.00011 0.00003 -0.00099 -0.00096 1.89522 A3 1.92588 0.00011 0.00005 0.00039 0.00044 1.92632 A4 1.89241 -0.00010 0.00012 -0.00076 -0.00064 1.89177 A5 1.92092 0.00019 0.00014 0.00080 0.00094 1.92186 A6 1.93059 0.00001 -0.00048 0.00120 0.00073 1.93131 A7 1.91802 0.00021 0.00048 0.00127 0.00175 1.91977 A8 1.94623 -0.00015 0.00060 -0.00157 -0.00097 1.94526 A9 1.92232 -0.00005 -0.00009 -0.00165 -0.00174 1.92058 A10 1.94884 0.00020 0.00039 0.00149 0.00188 1.95072 A11 1.78783 -0.00018 -0.00110 0.00129 0.00019 1.78802 A12 1.93465 -0.00003 -0.00042 -0.00061 -0.00103 1.93362 A13 1.84995 -0.00030 -0.00056 -0.00020 -0.00076 1.84920 A14 1.86563 -0.00008 0.00013 -0.00036 -0.00023 1.86540 A15 2.02776 0.00047 -0.00032 0.00275 0.00243 2.03019 A16 1.87074 0.00006 0.00035 -0.00132 -0.00097 1.86977 A17 1.92205 -0.00001 0.00006 0.00010 0.00016 1.92220 A18 1.92027 -0.00016 0.00036 -0.00124 -0.00088 1.91938 A19 2.06765 -0.00010 0.00014 -0.00083 -0.00069 2.06696 A20 2.13037 0.00013 0.00001 0.00044 0.00045 2.13082 A21 2.07314 -0.00003 -0.00006 0.00008 0.00002 2.07316 A22 1.94131 0.00008 0.00012 0.00007 0.00018 1.94149 A23 1.94445 0.00014 0.00025 0.00003 0.00028 1.94473 A24 1.95194 0.00004 -0.00040 0.00134 0.00094 1.95288 A25 1.85097 -0.00015 0.00020 -0.00145 -0.00125 1.84972 A26 1.89404 -0.00005 -0.00008 -0.00002 -0.00010 1.89394 A27 1.87689 -0.00008 -0.00007 -0.00011 -0.00018 1.87671 A28 1.91893 0.00013 0.00000 0.00076 0.00076 1.91969 A29 1.93122 0.00011 -0.00010 0.00074 0.00064 1.93186 A30 1.93219 0.00005 -0.00050 0.00161 0.00112 1.93331 A31 1.89057 -0.00013 0.00022 -0.00128 -0.00106 1.88952 A32 1.88537 -0.00006 0.00050 -0.00144 -0.00093 1.88444 A33 1.90446 -0.00011 -0.00010 -0.00052 -0.00062 1.90384 A34 1.92175 -0.00275 -0.00400 0.00165 -0.00235 1.91940 A35 1.76902 -0.00079 -0.00452 0.00809 0.00356 1.77258 D1 0.97078 -0.00014 -0.00095 -0.00667 -0.00762 0.96316 D2 3.14146 0.00016 0.00033 -0.00494 -0.00461 3.13685 D3 -0.98618 -0.00001 0.00015 -0.00800 -0.00785 -0.99404 D4 -1.12285 -0.00019 -0.00125 -0.00654 -0.00779 -1.13065 D5 1.04783 0.00012 0.00003 -0.00481 -0.00479 1.04304 D6 -3.07982 -0.00006 -0.00015 -0.00787 -0.00803 -3.08784 D7 3.06951 -0.00020 -0.00119 -0.00687 -0.00806 3.06145 D8 -1.04299 0.00010 0.00009 -0.00515 -0.00506 -1.04805 D9 1.11255 -0.00007 -0.00009 -0.00820 -0.00830 1.10425 D10 0.97031 -0.00001 0.00302 -0.00692 -0.00389 0.96642 D11 -1.02104 0.00010 0.00282 -0.00516 -0.00235 -1.02339 D12 3.11129 0.00006 0.00246 -0.00514 -0.00268 3.10861 D13 -1.19886 -0.00011 0.00161 -0.00687 -0.00526 -1.20412 D14 3.09297 0.00000 0.00141 -0.00512 -0.00371 3.08926 D15 0.94212 -0.00004 0.00106 -0.00510 -0.00404 0.93808 D16 3.01323 -0.00007 0.00256 -0.00759 -0.00504 3.00819 D17 1.02187 0.00004 0.00235 -0.00584 -0.00349 1.01839 D18 -1.12898 0.00000 0.00200 -0.00582 -0.00382 -1.13280 D19 -1.12904 -0.00018 0.00250 -0.00875 -0.00625 -1.13530 D20 3.06648 -0.00017 0.00229 -0.00812 -0.00583 3.06065 D21 0.95278 -0.00014 0.00281 -0.00904 -0.00622 0.94655 D22 1.02421 0.00013 0.00386 -0.00716 -0.00330 1.02091 D23 -1.06345 0.00014 0.00365 -0.00653 -0.00288 -1.06633 D24 3.10603 0.00017 0.00417 -0.00745 -0.00327 3.10276 D25 3.00562 0.00001 0.00249 -0.00507 -0.00259 3.00303 D26 0.91796 0.00001 0.00227 -0.00444 -0.00216 0.91579 D27 -1.19575 0.00005 0.00280 -0.00536 -0.00256 -1.19830 D28 -1.07745 0.00013 0.00071 -0.00027 0.00044 -1.07702 D29 -3.11729 0.00000 0.00077 -0.00169 -0.00092 -3.11821 D30 1.08481 -0.00012 0.00112 -0.00386 -0.00274 1.08207 D31 -1.41872 -0.00004 0.00205 -0.01378 -0.01173 -1.43045 D32 1.55477 -0.00004 0.00268 -0.01595 -0.01327 1.54151 D33 0.68400 -0.00010 0.00113 -0.01201 -0.01087 0.67312 D34 -2.62569 -0.00011 0.00177 -0.01418 -0.01241 -2.63810 D35 2.74234 -0.00014 0.00182 -0.01431 -0.01250 2.72985 D36 -0.56735 -0.00014 0.00245 -0.01648 -0.01403 -0.58138 D37 0.69977 0.00000 -0.00028 0.00181 0.00153 0.70130 D38 -1.36139 0.00004 -0.00077 0.00357 0.00280 -1.35859 D39 2.82068 0.00001 -0.00058 0.00277 0.00219 2.82287 D40 -2.61043 -0.00001 0.00037 -0.00045 -0.00008 -2.61051 D41 1.61160 0.00003 -0.00012 0.00131 0.00119 1.61279 D42 -0.48952 0.00000 0.00007 0.00051 0.00058 -0.48894 D43 -1.91438 0.00063 0.00211 0.10015 0.10226 -1.81212 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.127755 0.001800 NO RMS Displacement 0.018634 0.001200 NO Predicted change in Energy=-6.402133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.498107 -0.900736 -1.932693 2 6 0 1.690708 -1.036539 -0.869115 3 1 0 1.758748 -2.104184 -0.660524 4 1 0 2.647694 -0.578137 -0.628651 5 6 0 0.573827 -0.412116 -0.044381 6 6 0 -0.794077 -0.992834 -0.479790 7 1 0 -0.704313 -2.077704 -0.383037 8 1 0 -0.907889 -0.772848 -1.544557 9 6 0 -1.983617 -0.509163 0.268490 10 1 0 -2.215159 -0.968526 1.220532 11 6 0 -2.729045 0.707469 -0.137694 12 1 0 -2.827349 0.767120 -1.224136 13 1 0 -2.203338 1.620587 0.168662 14 1 0 -3.725471 0.739220 0.302165 15 6 0 0.815172 -0.593777 1.448096 16 1 0 0.776136 -1.652062 1.705738 17 1 0 0.053353 -0.073042 2.027378 18 1 0 1.796475 -0.215618 1.729308 19 8 0 0.438113 0.979742 -0.373230 20 8 0 1.641475 1.672877 -0.060382 21 1 0 1.397031 2.126779 0.750523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089374 0.000000 3 H 1.770490 1.089957 0.000000 4 H 1.768092 1.088016 1.766370 0.000000 5 C 2.158418 1.522338 2.155635 2.160986 0.000000 6 C 2.715422 2.515479 2.790103 3.469859 1.548539 7 H 2.938935 2.656392 2.478783 3.680350 2.126620 8 H 2.440455 2.697862 3.108845 3.676815 2.139190 9 C 4.137745 3.882387 4.172823 4.717909 2.578337 10 H 4.871936 4.430242 4.540927 5.217204 3.112561 11 C 4.865918 4.807364 5.321562 5.550058 3.488716 12 H 4.689709 4.877711 5.440067 5.669252 3.788194 13 H 4.947066 4.827100 5.500872 5.385407 3.448176 14 H 5.913528 5.818952 6.252069 6.574122 4.464262 15 C 3.462710 2.516360 2.760062 2.769704 1.522740 16 H 3.784695 2.800925 2.601757 3.178902 2.154370 17 H 4.295877 3.463947 3.776073 3.747028 2.162880 18 H 3.737468 2.727068 3.046211 2.532975 2.163204 19 O 2.663027 2.424929 3.367078 2.715599 1.436603 20 O 3.185843 2.827969 3.826241 2.530310 2.342504 21 H 4.046692 3.565957 4.474700 3.283725 2.784875 6 7 8 9 10 6 C 0.000000 7 H 1.092869 0.000000 8 H 1.093194 1.758756 0.000000 9 C 1.486226 2.126365 2.124584 0.000000 10 H 2.216114 2.466650 3.064793 1.082131 0.000000 11 C 2.598492 3.452089 2.736276 1.483523 2.217614 12 H 2.790284 3.647980 2.481632 2.137455 3.060007 13 H 3.039157 4.028500 3.215873 2.143381 2.794651 14 H 3.493499 4.187118 3.692627 2.143280 2.457811 15 C 2.542769 2.804268 3.457886 3.038396 3.061883 16 H 2.770683 2.595357 3.764754 3.314835 3.106524 17 H 2.801793 3.225341 3.764628 2.726377 2.568859 18 H 3.492154 3.766073 4.282789 4.063158 4.113263 19 O 2.328239 3.263925 2.501059 2.914347 3.657276 20 O 3.635083 4.435503 3.831919 4.243907 4.846790 21 H 4.005821 4.835109 4.357508 4.313853 4.780139 11 12 13 14 15 11 C 0.000000 12 H 1.092510 0.000000 13 H 1.097273 1.748623 0.000000 14 H 1.089656 1.771156 1.763951 0.000000 15 C 4.095051 4.718138 3.956231 4.869033 0.000000 16 H 4.609980 5.236574 4.685093 5.287032 1.089894 17 H 3.610882 4.424551 3.378736 4.232687 1.089542 18 H 4.981779 5.573900 4.669665 5.782763 1.088596 19 O 3.187553 3.381196 2.771569 4.224860 2.436260 20 O 4.476543 4.705859 3.851985 5.459604 2.845348 21 H 4.452850 4.857297 3.682044 5.326009 2.868204 16 17 18 19 20 16 H 0.000000 17 H 1.766118 0.000000 18 H 1.762106 1.774162 0.000000 19 O 3.370869 2.649398 2.773933 0.000000 20 O 3.863057 3.151048 2.606421 1.423514 0.000000 21 H 3.946845 2.876637 2.569903 1.870305 0.960909 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.531755 -0.919062 -1.892371 2 6 0 1.708579 -1.048744 -0.825295 3 1 0 1.770277 -2.115256 -0.609070 4 1 0 2.663424 -0.591735 -0.573913 5 6 0 0.581876 -0.415762 -0.020691 6 6 0 -0.781412 -0.995068 -0.472161 7 1 0 -0.696433 -2.079575 -0.367338 8 1 0 -0.879176 -0.781450 -1.539814 9 6 0 -1.980102 -0.503097 0.255831 10 1 0 -2.226775 -0.955751 1.207285 11 6 0 -2.715801 0.713203 -0.168673 12 1 0 -2.798247 0.766307 -1.256773 13 1 0 -2.191722 1.626638 0.139523 14 1 0 -3.718362 0.750739 0.256549 15 6 0 0.801113 -0.588748 1.476222 16 1 0 0.755069 -1.645266 1.739887 17 1 0 0.032649 -0.062072 2.041177 18 1 0 1.779435 -0.211797 1.769199 19 8 0 0.455256 0.974401 -0.360164 20 8 0 1.656138 1.665848 -0.034318 21 1 0 1.401444 2.125587 0.770118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7570986 1.4446194 1.2300131 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.0800635839 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.0666948517 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001147 0.000333 -0.000322 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794810721 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065806 0.000026809 -0.000230363 2 6 -0.000122950 -0.000210177 0.000098987 3 1 0.000050032 -0.000286000 0.000026013 4 1 0.000071569 0.000196062 0.000072867 5 6 0.000110123 -0.000438836 -0.000277496 6 6 0.000184780 0.000266419 0.000261043 7 1 0.000066218 -0.000168803 0.000151910 8 1 0.000048937 0.000060747 -0.000250037 9 6 0.000145884 0.000007917 -0.000027633 10 1 -0.000131153 -0.000206174 0.000150344 11 6 0.000201909 0.000016512 0.000092017 12 1 -0.000021968 0.000025709 -0.000260350 13 1 0.000097917 0.000214709 0.000016973 14 1 -0.000185137 -0.000071091 0.000124732 15 6 -0.000196927 0.000034859 -0.000296862 16 1 -0.000002082 -0.000194503 0.000097477 17 1 -0.000311970 0.000098979 0.000158968 18 1 0.000336489 -0.000018629 0.000059732 19 8 -0.000591628 0.000374386 -0.000064903 20 8 0.000642935 -0.000397086 -0.000733837 21 1 -0.000327173 0.000668192 0.000830418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830418 RMS 0.000265664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099738 RMS 0.000186470 Search for a local minimum. Step number 4 out of a maximum of 108 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= -5.04D-05 DEPred=-6.40D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3340D-01 Trust test= 7.87D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00226 0.00327 0.00348 0.00636 0.00816 Eigenvalues --- 0.00851 0.00881 0.01027 0.03780 0.04339 Eigenvalues --- 0.05485 0.05529 0.05594 0.05647 0.05672 Eigenvalues --- 0.05836 0.06954 0.07091 0.07260 0.09855 Eigenvalues --- 0.13220 0.15310 0.15828 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16061 0.16242 0.16724 0.22012 Eigenvalues --- 0.22333 0.24885 0.28282 0.29241 0.30156 Eigenvalues --- 0.32982 0.33219 0.33636 0.33741 0.33797 Eigenvalues --- 0.33883 0.34050 0.34085 0.34146 0.34248 Eigenvalues --- 0.34265 0.34394 0.34731 0.35159 0.35983 Eigenvalues --- 0.42866 0.53176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.90262106D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80828 0.19172 Iteration 1 RMS(Cart)= 0.00967373 RMS(Int)= 0.00011619 Iteration 2 RMS(Cart)= 0.00011165 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 0.00024 -0.00020 0.00087 0.00068 2.05930 R2 2.05972 0.00029 -0.00016 0.00094 0.00077 2.06049 R3 2.05605 0.00016 -0.00022 0.00075 0.00053 2.05658 R4 2.87680 0.00008 -0.00066 0.00120 0.00055 2.87735 R5 2.92632 -0.00049 -0.00052 -0.00075 -0.00127 2.92504 R6 2.87756 0.00000 -0.00072 0.00101 0.00029 2.87785 R7 2.71479 0.00064 0.00028 0.00069 0.00097 2.71576 R8 2.06522 0.00019 -0.00004 0.00050 0.00046 2.06569 R9 2.06584 0.00025 -0.00024 0.00097 0.00073 2.06657 R10 2.80856 -0.00004 -0.00058 0.00076 0.00017 2.80873 R11 2.04493 0.00025 -0.00020 0.00088 0.00068 2.04561 R12 2.80345 0.00011 -0.00044 0.00093 0.00050 2.80395 R13 2.06454 0.00026 -0.00017 0.00090 0.00073 2.06527 R14 2.07355 0.00023 -0.00021 0.00089 0.00068 2.07423 R15 2.05915 0.00022 -0.00017 0.00078 0.00061 2.05976 R16 2.05960 0.00021 -0.00017 0.00079 0.00062 2.06022 R17 2.05894 0.00035 -0.00017 0.00107 0.00090 2.05983 R18 2.05715 0.00031 -0.00023 0.00108 0.00085 2.05800 R19 2.69005 0.00042 0.00160 -0.00152 0.00008 2.69013 R20 1.81585 0.00110 -0.00032 0.00216 0.00184 1.81769 A1 1.89651 -0.00002 0.00011 -0.00003 0.00008 1.89659 A2 1.89522 0.00007 0.00018 -0.00030 -0.00012 1.89510 A3 1.92632 -0.00002 -0.00008 0.00000 -0.00008 1.92624 A4 1.89177 0.00007 0.00012 0.00027 0.00040 1.89217 A5 1.92186 0.00011 -0.00018 0.00102 0.00084 1.92270 A6 1.93131 -0.00021 -0.00014 -0.00096 -0.00110 1.93021 A7 1.91977 0.00005 -0.00034 0.00070 0.00036 1.92013 A8 1.94526 0.00003 0.00019 0.00035 0.00054 1.94580 A9 1.92058 0.00010 0.00033 0.00091 0.00124 1.92182 A10 1.95072 -0.00012 -0.00036 -0.00064 -0.00100 1.94973 A11 1.78802 -0.00009 -0.00004 -0.00123 -0.00127 1.78675 A12 1.93362 0.00002 0.00020 -0.00018 0.00002 1.93364 A13 1.84920 0.00006 0.00015 -0.00032 -0.00018 1.84902 A14 1.86540 -0.00005 0.00004 -0.00057 -0.00052 1.86488 A15 2.03019 -0.00019 -0.00047 -0.00020 -0.00066 2.02953 A16 1.86977 0.00002 0.00019 0.00052 0.00070 1.87047 A17 1.92220 0.00002 -0.00003 0.00003 0.00000 1.92221 A18 1.91938 0.00014 0.00017 0.00056 0.00073 1.92012 A19 2.06696 0.00003 0.00013 -0.00011 0.00002 2.06699 A20 2.13082 -0.00008 -0.00009 -0.00016 -0.00025 2.13057 A21 2.07316 0.00004 0.00000 0.00016 0.00016 2.07332 A22 1.94149 0.00002 -0.00003 0.00015 0.00012 1.94161 A23 1.94473 0.00008 -0.00005 0.00056 0.00051 1.94524 A24 1.95288 -0.00014 -0.00018 -0.00047 -0.00065 1.95223 A25 1.84972 -0.00004 0.00024 -0.00046 -0.00022 1.84950 A26 1.89394 0.00004 0.00002 0.00006 0.00008 1.89403 A27 1.87671 0.00004 0.00004 0.00015 0.00019 1.87689 A28 1.91969 0.00005 -0.00015 0.00021 0.00007 1.91975 A29 1.93186 -0.00004 -0.00012 0.00008 -0.00004 1.93182 A30 1.93331 0.00002 -0.00021 0.00043 0.00021 1.93352 A31 1.88952 -0.00004 0.00020 -0.00067 -0.00047 1.88905 A32 1.88444 -0.00007 0.00018 -0.00070 -0.00052 1.88392 A33 1.90384 0.00008 0.00012 0.00061 0.00073 1.90457 A34 1.91940 0.00025 0.00045 -0.00109 -0.00063 1.91877 A35 1.77258 0.00002 -0.00068 0.00011 -0.00057 1.77201 D1 0.96316 0.00004 0.00146 -0.00593 -0.00447 0.95869 D2 3.13685 -0.00006 0.00088 -0.00599 -0.00511 3.13174 D3 -0.99404 0.00007 0.00151 -0.00533 -0.00382 -0.99786 D4 -1.13065 0.00000 0.00149 -0.00655 -0.00505 -1.13570 D5 1.04304 -0.00010 0.00092 -0.00661 -0.00569 1.03735 D6 -3.08784 0.00003 0.00154 -0.00595 -0.00441 -3.09225 D7 3.06145 -0.00002 0.00155 -0.00693 -0.00538 3.05606 D8 -1.04805 -0.00012 0.00097 -0.00699 -0.00602 -1.05407 D9 1.10425 0.00001 0.00159 -0.00633 -0.00474 1.09951 D10 0.96642 -0.00002 0.00075 -0.00395 -0.00321 0.96321 D11 -1.02339 -0.00005 0.00045 -0.00414 -0.00369 -1.02708 D12 3.10861 -0.00006 0.00051 -0.00429 -0.00378 3.10484 D13 -1.20412 0.00000 0.00101 -0.00446 -0.00346 -1.20757 D14 3.08926 -0.00004 0.00071 -0.00465 -0.00394 3.08533 D15 0.93808 -0.00005 0.00077 -0.00480 -0.00403 0.93405 D16 3.00819 0.00007 0.00097 -0.00325 -0.00228 3.00591 D17 1.01839 0.00004 0.00067 -0.00343 -0.00276 1.01562 D18 -1.13280 0.00003 0.00073 -0.00359 -0.00285 -1.13565 D19 -1.13530 0.00005 0.00120 -0.00280 -0.00160 -1.13689 D20 3.06065 0.00009 0.00112 -0.00215 -0.00103 3.05962 D21 0.94655 0.00001 0.00119 -0.00326 -0.00207 0.94449 D22 1.02091 0.00004 0.00063 -0.00210 -0.00146 1.01945 D23 -1.06633 0.00008 0.00055 -0.00145 -0.00090 -1.06722 D24 3.10276 0.00000 0.00063 -0.00256 -0.00193 3.10083 D25 3.00303 -0.00012 0.00050 -0.00409 -0.00359 2.99944 D26 0.91579 -0.00008 0.00041 -0.00344 -0.00303 0.91277 D27 -1.19830 -0.00016 0.00049 -0.00455 -0.00406 -1.20236 D28 -1.07702 -0.00008 -0.00008 -0.00417 -0.00426 -1.08128 D29 -3.11821 -0.00013 0.00018 -0.00473 -0.00455 -3.12276 D30 1.08207 0.00005 0.00053 -0.00321 -0.00269 1.07939 D31 -1.43045 -0.00010 0.00225 -0.01054 -0.00829 -1.43875 D32 1.54151 -0.00010 0.00254 -0.01127 -0.00872 1.53278 D33 0.67312 -0.00013 0.00208 -0.01109 -0.00900 0.66412 D34 -2.63810 -0.00013 0.00238 -0.01181 -0.00943 -2.64754 D35 2.72985 0.00000 0.00240 -0.01010 -0.00770 2.72215 D36 -0.58138 0.00000 0.00269 -0.01082 -0.00813 -0.58951 D37 0.70130 0.00002 -0.00029 0.00151 0.00122 0.70252 D38 -1.35859 0.00001 -0.00054 0.00163 0.00109 -1.35750 D39 2.82287 0.00000 -0.00042 0.00137 0.00095 2.82382 D40 -2.61051 0.00002 0.00002 0.00076 0.00078 -2.60973 D41 1.61279 0.00000 -0.00023 0.00088 0.00065 1.61344 D42 -0.48894 -0.00001 -0.00011 0.00062 0.00051 -0.48843 D43 -1.81212 -0.00033 -0.01961 -0.01318 -0.03278 -1.84490 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.045234 0.001800 NO RMS Displacement 0.009679 0.001200 NO Predicted change in Energy=-1.243106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.499365 -0.910059 -1.932659 2 6 0 1.692330 -1.040416 -0.868099 3 1 0 1.763879 -2.107253 -0.654464 4 1 0 2.647820 -0.577233 -0.629587 5 6 0 0.573763 -0.414462 -0.046283 6 6 0 -0.793060 -0.995054 -0.482854 7 1 0 -0.702586 -2.080225 -0.387376 8 1 0 -0.906267 -0.772979 -1.547649 9 6 0 -1.982582 -0.512917 0.266626 10 1 0 -2.218352 -0.979436 1.214551 11 6 0 -2.721798 0.710570 -0.131196 12 1 0 -2.818057 0.779435 -1.217663 13 1 0 -2.192688 1.619384 0.183282 14 1 0 -3.719095 0.742714 0.307458 15 6 0 0.811107 -0.594305 1.447212 16 1 0 0.769240 -1.652403 1.706555 17 1 0 0.048281 -0.071315 2.024026 18 1 0 1.793060 -0.218080 1.730488 19 8 0 0.436938 0.977362 -0.377054 20 8 0 1.637545 1.672464 -0.057850 21 1 0 1.377738 2.150716 0.735239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089732 0.000000 3 H 1.771164 1.090366 0.000000 4 H 1.768535 1.088296 1.767181 0.000000 5 C 2.158881 1.522627 2.156803 2.160660 0.000000 6 C 2.713737 2.515478 2.793630 3.469259 1.547865 7 H 2.933560 2.654792 2.481031 3.680064 2.126071 8 H 2.440099 2.699262 3.115725 3.675961 2.138487 9 C 4.137454 3.882117 4.174480 4.716774 2.577306 10 H 4.871463 4.431092 4.541294 5.219410 3.115254 11 C 4.867229 4.805570 5.323085 5.544333 3.483336 12 H 4.691028 4.876233 5.444658 5.662350 3.781795 13 H 4.950408 4.824241 5.499460 5.377398 3.441291 14 H 5.914567 5.817646 6.253848 6.569469 4.460137 15 C 3.463658 2.517188 2.759317 2.772527 1.522893 16 H 3.785239 2.802760 2.602039 3.184748 2.154797 17 H 4.297033 3.465031 3.776590 3.749030 2.163345 18 H 3.739483 2.727459 3.042667 2.535658 2.163831 19 O 2.666648 2.426636 3.369358 2.714505 1.437117 20 O 3.194280 2.831824 3.828599 2.531537 2.342440 21 H 4.062120 3.585106 4.495629 3.304174 2.799516 6 7 8 9 10 6 C 0.000000 7 H 1.093114 0.000000 8 H 1.093582 1.759719 0.000000 9 C 1.486317 2.126631 2.125484 0.000000 10 H 2.216503 2.464843 3.064954 1.082492 0.000000 11 C 2.598624 3.454183 2.739235 1.483787 2.218246 12 H 2.790945 3.652705 2.484718 2.138062 3.060872 13 H 3.039405 4.029039 3.220933 2.144248 2.796076 14 H 3.493725 4.189403 3.694693 2.143305 2.457813 15 C 2.541477 2.804449 3.456948 3.033992 3.062691 16 H 2.768827 2.594966 3.764380 3.308225 3.101719 17 H 2.800999 3.227131 3.763025 2.721740 2.572461 18 H 3.491502 3.765791 4.282577 4.060209 4.115493 19 O 2.326911 3.263044 2.497636 2.913646 3.662353 20 O 3.633747 4.434803 3.830232 4.241049 4.849693 21 H 4.011481 4.846532 4.356174 4.313501 4.791603 11 12 13 14 15 11 C 0.000000 12 H 1.092895 0.000000 13 H 1.097633 1.749071 0.000000 14 H 1.089978 1.771783 1.764622 0.000000 15 C 4.083564 4.707394 3.939635 4.858950 0.000000 16 H 4.598730 5.228154 4.668830 5.276288 1.090222 17 H 3.595784 4.410014 3.356895 4.219286 1.090017 18 H 4.971137 5.563186 4.653634 5.773387 1.089047 19 O 3.179503 3.367610 2.764255 4.218558 2.436820 20 O 4.464806 4.689889 3.838183 5.448989 2.843670 21 H 4.430680 4.826898 3.651700 5.305015 2.891906 16 17 18 19 20 16 H 0.000000 17 H 1.766468 0.000000 18 H 1.762403 1.775376 0.000000 19 O 3.371575 2.648767 2.776667 0.000000 20 O 3.862878 3.146544 2.607009 1.423557 0.000000 21 H 3.972083 2.892378 2.602730 1.870578 0.961881 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.537485 -0.930647 -1.886853 2 6 0 1.712935 -1.051743 -0.818176 3 1 0 1.778973 -2.116734 -0.593832 4 1 0 2.665322 -0.588118 -0.568378 5 6 0 0.582406 -0.416428 -0.020260 6 6 0 -0.778276 -0.998515 -0.473697 7 1 0 -0.691438 -2.082939 -0.367017 8 1 0 -0.873799 -0.785849 -1.542140 9 6 0 -1.978855 -0.507538 0.252038 10 1 0 -2.230839 -0.965075 1.200169 11 6 0 -2.709189 0.713617 -0.168695 12 1 0 -2.787709 0.772854 -1.257154 13 1 0 -2.183503 1.624293 0.146142 14 1 0 -3.713396 0.751477 0.253428 15 6 0 0.795186 -0.583219 1.478442 16 1 0 0.747100 -1.638860 1.746570 17 1 0 0.024121 -0.053701 2.038091 18 1 0 1.773142 -0.206191 1.774207 19 8 0 0.453620 0.972597 -0.365700 20 8 0 1.650227 1.668425 -0.033333 21 1 0 1.378526 2.154266 0.751111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7520869 1.4489229 1.2317758 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.1308000031 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.1174311941 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001233 0.000877 -0.000571 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794824282 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014671 -0.000010726 -0.000018518 2 6 -0.000076241 0.000064874 0.000030192 3 1 -0.000010941 0.000022971 0.000024940 4 1 -0.000014691 0.000059410 0.000030795 5 6 -0.000011528 -0.000204278 0.000095863 6 6 0.000010904 -0.000029246 0.000069615 7 1 -0.000013013 0.000010814 0.000054311 8 1 -0.000022280 -0.000033707 -0.000040915 9 6 0.000049746 0.000032013 -0.000003365 10 1 -0.000084442 -0.000079217 -0.000081418 11 6 0.000079686 0.000043223 0.000085116 12 1 0.000014070 -0.000002964 -0.000012815 13 1 -0.000020765 -0.000006874 -0.000028962 14 1 -0.000005909 -0.000032904 0.000020426 15 6 0.000088512 0.000050874 -0.000084072 16 1 -0.000041670 -0.000035868 -0.000009583 17 1 -0.000019346 -0.000004182 -0.000020503 18 1 -0.000026189 0.000000406 -0.000021314 19 8 -0.000393135 -0.000062480 -0.000161356 20 8 0.000587198 0.000257875 0.000055091 21 1 -0.000075295 -0.000040013 0.000016471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587198 RMS 0.000109265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554281 RMS 0.000073742 Search for a local minimum. Step number 5 out of a maximum of 108 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= -1.36D-05 DEPred=-1.24D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 8.4853D-01 1.3319D-01 Trust test= 1.09D+00 RLast= 4.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00300 0.00348 0.00555 0.00744 Eigenvalues --- 0.00852 0.00890 0.01083 0.03785 0.04344 Eigenvalues --- 0.05485 0.05516 0.05597 0.05641 0.05672 Eigenvalues --- 0.06113 0.07090 0.07209 0.07259 0.09910 Eigenvalues --- 0.13172 0.15745 0.15796 0.15926 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16081 0.16384 0.16786 0.22027 Eigenvalues --- 0.22483 0.27151 0.28019 0.29284 0.30217 Eigenvalues --- 0.32988 0.33222 0.33469 0.33711 0.33786 Eigenvalues --- 0.33897 0.34050 0.34092 0.34143 0.34235 Eigenvalues --- 0.34283 0.34460 0.34902 0.35967 0.38013 Eigenvalues --- 0.42756 0.54693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.37617564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15568 -0.11984 -0.03584 Iteration 1 RMS(Cart)= 0.01062742 RMS(Int)= 0.00004870 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00002 0.00014 0.00023 0.00037 2.05966 R2 2.06049 -0.00002 0.00015 0.00011 0.00026 2.06075 R3 2.05658 0.00002 0.00012 0.00019 0.00031 2.05689 R4 2.87735 -0.00018 0.00021 -0.00045 -0.00025 2.87710 R5 2.92504 0.00001 -0.00010 -0.00008 -0.00018 2.92486 R6 2.87785 -0.00013 0.00018 -0.00027 -0.00009 2.87776 R7 2.71576 0.00016 0.00010 0.00070 0.00080 2.71656 R8 2.06569 -0.00001 0.00008 0.00006 0.00014 2.06582 R9 2.06657 0.00004 0.00016 0.00031 0.00046 2.06704 R10 2.80873 -0.00005 0.00014 -0.00001 0.00012 2.80886 R11 2.04561 -0.00002 0.00014 0.00010 0.00025 2.04586 R12 2.80395 -0.00005 0.00016 0.00001 0.00016 2.80412 R13 2.06527 0.00001 0.00015 0.00020 0.00035 2.06562 R14 2.07423 -0.00002 0.00014 0.00008 0.00022 2.07445 R15 2.05976 0.00001 0.00013 0.00018 0.00030 2.06007 R16 2.06022 0.00003 0.00013 0.00024 0.00037 2.06059 R17 2.05983 0.00000 0.00017 0.00022 0.00039 2.06022 R18 2.05800 -0.00003 0.00018 0.00011 0.00029 2.05829 R19 2.69013 0.00055 -0.00029 0.00122 0.00093 2.69106 R20 1.81769 0.00001 0.00035 0.00045 0.00080 1.81849 A1 1.89659 0.00001 -0.00001 0.00019 0.00018 1.89678 A2 1.89510 0.00003 -0.00005 0.00015 0.00010 1.89520 A3 1.92624 0.00002 0.00000 0.00016 0.00016 1.92640 A4 1.89217 0.00005 0.00004 0.00032 0.00036 1.89253 A5 1.92270 -0.00002 0.00016 0.00006 0.00022 1.92293 A6 1.93021 -0.00009 -0.00015 -0.00086 -0.00100 1.92921 A7 1.92013 0.00001 0.00012 0.00019 0.00030 1.92044 A8 1.94580 0.00002 0.00005 -0.00020 -0.00015 1.94565 A9 1.92182 -0.00009 0.00013 -0.00088 -0.00075 1.92108 A10 1.94973 -0.00004 -0.00009 -0.00016 -0.00024 1.94948 A11 1.78675 0.00008 -0.00019 0.00098 0.00079 1.78754 A12 1.93364 0.00001 -0.00003 0.00013 0.00010 1.93373 A13 1.84902 0.00002 -0.00006 0.00028 0.00023 1.84924 A14 1.86488 -0.00004 -0.00009 -0.00029 -0.00038 1.86450 A15 2.02953 0.00007 -0.00002 0.00035 0.00033 2.02986 A16 1.87047 0.00001 0.00007 0.00009 0.00017 1.87064 A17 1.92221 -0.00007 0.00001 -0.00069 -0.00069 1.92152 A18 1.92012 0.00000 0.00008 0.00026 0.00034 1.92046 A19 2.06699 -0.00001 -0.00002 0.00010 0.00008 2.06706 A20 2.13057 0.00004 -0.00002 0.00025 0.00023 2.13080 A21 2.07332 -0.00002 0.00003 0.00006 0.00008 2.07340 A22 1.94161 -0.00001 0.00002 -0.00012 -0.00010 1.94151 A23 1.94524 0.00005 0.00009 0.00047 0.00056 1.94580 A24 1.95223 -0.00005 -0.00007 -0.00047 -0.00053 1.95169 A25 1.84950 -0.00001 -0.00008 -0.00022 -0.00030 1.84920 A26 1.89403 0.00003 0.00001 0.00016 0.00016 1.89419 A27 1.87689 0.00001 0.00002 0.00020 0.00022 1.87711 A28 1.91975 -0.00003 0.00004 -0.00019 -0.00015 1.91960 A29 1.93182 -0.00003 0.00002 -0.00029 -0.00027 1.93155 A30 1.93352 0.00000 0.00007 0.00024 0.00032 1.93383 A31 1.88905 0.00001 -0.00011 -0.00031 -0.00042 1.88863 A32 1.88392 0.00003 -0.00011 0.00016 0.00005 1.88397 A33 1.90457 0.00002 0.00009 0.00038 0.00047 1.90504 A34 1.91877 -0.00009 -0.00018 0.00006 -0.00012 1.91864 A35 1.77201 -0.00015 0.00004 -0.00039 -0.00035 1.77166 D1 0.95869 0.00002 -0.00097 -0.00463 -0.00560 0.95309 D2 3.13174 0.00000 -0.00096 -0.00484 -0.00580 3.12595 D3 -0.99786 -0.00003 -0.00088 -0.00543 -0.00630 -1.00417 D4 -1.13570 0.00001 -0.00107 -0.00500 -0.00607 -1.14177 D5 1.03735 -0.00002 -0.00106 -0.00521 -0.00627 1.03108 D6 -3.09225 -0.00005 -0.00097 -0.00580 -0.00678 -3.09903 D7 3.05606 0.00002 -0.00113 -0.00489 -0.00602 3.05004 D8 -1.05407 -0.00001 -0.00112 -0.00510 -0.00622 -1.06029 D9 1.09951 -0.00004 -0.00104 -0.00569 -0.00672 1.09279 D10 0.96321 0.00002 -0.00064 -0.00729 -0.00792 0.95529 D11 -1.02708 0.00002 -0.00066 -0.00739 -0.00805 -1.03512 D12 3.10484 0.00000 -0.00068 -0.00774 -0.00842 3.09642 D13 -1.20757 0.00001 -0.00073 -0.00706 -0.00778 -1.21535 D14 3.08533 0.00000 -0.00075 -0.00716 -0.00790 3.07742 D15 0.93405 -0.00002 -0.00077 -0.00751 -0.00828 0.92577 D16 3.00591 -0.00003 -0.00054 -0.00770 -0.00824 2.99767 D17 1.01562 -0.00004 -0.00056 -0.00780 -0.00836 1.00726 D18 -1.13565 -0.00006 -0.00058 -0.00815 -0.00873 -1.14438 D19 -1.13689 -0.00005 -0.00047 -0.00293 -0.00341 -1.14030 D20 3.05962 -0.00002 -0.00037 -0.00225 -0.00262 3.05700 D21 0.94449 -0.00003 -0.00054 -0.00270 -0.00324 0.94124 D22 1.01945 -0.00004 -0.00035 -0.00295 -0.00330 1.01615 D23 -1.06722 -0.00002 -0.00024 -0.00226 -0.00251 -1.06973 D24 3.10083 -0.00002 -0.00042 -0.00271 -0.00313 3.09770 D25 2.99944 0.00004 -0.00065 -0.00176 -0.00241 2.99703 D26 0.91277 0.00006 -0.00055 -0.00107 -0.00162 0.91115 D27 -1.20236 0.00006 -0.00072 -0.00152 -0.00225 -1.20461 D28 -1.08128 0.00003 -0.00065 0.00148 0.00084 -1.08044 D29 -3.12276 0.00002 -0.00074 0.00114 0.00040 -3.12237 D30 1.07939 0.00001 -0.00052 0.00071 0.00019 1.07958 D31 -1.43875 -0.00008 -0.00171 -0.01273 -0.01444 -1.45318 D32 1.53278 -0.00006 -0.00183 -0.00991 -0.01174 1.52104 D33 0.66412 -0.00005 -0.00179 -0.01265 -0.01444 0.64968 D34 -2.64754 -0.00003 -0.00191 -0.00984 -0.01175 -2.65929 D35 2.72215 -0.00008 -0.00165 -0.01280 -0.01445 2.70770 D36 -0.58951 -0.00006 -0.00177 -0.00998 -0.01175 -0.60126 D37 0.70252 -0.00001 0.00024 -0.00098 -0.00074 0.70178 D38 -1.35750 -0.00001 0.00027 -0.00094 -0.00067 -1.35816 D39 2.82382 -0.00002 0.00023 -0.00120 -0.00097 2.82285 D40 -2.60973 0.00002 0.00012 0.00184 0.00196 -2.60777 D41 1.61344 0.00002 0.00014 0.00189 0.00204 1.61547 D42 -0.48843 0.00000 0.00010 0.00163 0.00173 -0.48670 D43 -1.84490 0.00003 -0.00144 0.00191 0.00047 -1.84443 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.045606 0.001800 NO RMS Displacement 0.010639 0.001200 NO Predicted change in Energy=-4.048544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.501977 -0.921779 -1.930846 2 6 0 1.694093 -1.043035 -0.864858 3 1 0 1.769209 -2.107977 -0.642470 4 1 0 2.647477 -0.574009 -0.628593 5 6 0 0.572823 -0.414098 -0.049270 6 6 0 -0.792618 -0.996152 -0.487874 7 1 0 -0.700099 -2.081524 -0.395877 8 1 0 -0.905831 -0.770606 -1.552191 9 6 0 -1.983544 -0.519652 0.263110 10 1 0 -2.226297 -0.999362 1.202800 11 6 0 -2.717198 0.711510 -0.121436 12 1 0 -2.808291 0.795293 -1.207484 13 1 0 -2.187050 1.614756 0.207416 14 1 0 -3.716501 0.740248 0.313273 15 6 0 0.805199 -0.588577 1.445594 16 1 0 0.758968 -1.645680 1.709050 17 1 0 0.041733 -0.061121 2.017866 18 1 0 1.787598 -0.214376 1.730589 19 8 0 0.438403 0.976988 -0.385920 20 8 0 1.639247 1.672176 -0.065607 21 1 0 1.377285 2.153485 0.725433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089927 0.000000 3 H 1.771550 1.090504 0.000000 4 H 1.768891 1.088461 1.767655 0.000000 5 C 2.159027 1.522496 2.156954 2.159949 0.000000 6 C 2.711617 2.515561 2.796964 3.468755 1.547769 7 H 2.924085 2.651520 2.481731 3.678726 2.126211 8 H 2.442084 2.703008 3.126019 3.676640 2.138291 9 C 4.138116 3.882171 4.174446 4.716401 2.577544 10 H 4.870912 4.432446 4.538515 5.223849 3.121744 11 C 4.872682 4.805267 5.324361 5.539810 3.477993 12 H 4.695743 4.875275 5.449929 5.654689 3.773065 13 H 4.961361 4.824614 5.498458 5.372361 3.434973 14 H 5.918692 5.817441 6.254506 6.566171 4.456709 15 C 3.463650 2.516914 2.756429 2.774248 1.522845 16 H 3.784829 2.804040 2.600759 3.190536 2.154792 17 H 4.297135 3.464758 3.775073 3.749226 2.163261 18 H 3.740067 2.726126 3.036028 2.536625 2.164131 19 O 2.668952 2.426239 3.369551 2.710072 1.437541 20 O 3.197900 2.830933 3.826123 2.525634 2.343089 21 H 4.065540 3.584290 4.492752 3.299394 2.799966 6 7 8 9 10 6 C 0.000000 7 H 1.093185 0.000000 8 H 1.093828 1.760083 0.000000 9 C 1.486382 2.126249 2.125972 0.000000 10 H 2.216715 2.460919 3.063647 1.082622 0.000000 11 C 2.598921 3.456160 2.743132 1.483874 2.218483 12 H 2.791067 3.657766 2.488014 2.138208 3.060878 13 H 3.040512 4.029575 3.229194 2.144811 2.797489 14 H 3.493711 4.190939 3.696282 2.143130 2.457277 15 C 2.541148 2.808171 3.456512 3.029869 3.068821 16 H 2.766907 2.597990 3.764705 3.298492 3.096098 17 H 2.801634 3.233960 3.761190 2.718670 2.586231 18 H 3.491455 3.767855 4.282592 4.058102 4.123847 19 O 2.327894 3.263553 2.494241 2.920102 3.678399 20 O 3.634866 4.435299 3.828125 4.246973 4.867074 21 H 4.012582 4.848522 4.353217 4.319095 4.811875 11 12 13 14 15 11 C 0.000000 12 H 1.093078 0.000000 13 H 1.097750 1.749115 0.000000 14 H 1.090140 1.772167 1.764990 0.000000 15 C 4.068548 4.691613 3.916799 4.847030 0.000000 16 H 4.581566 5.214389 4.643745 5.260292 1.090419 17 H 3.575649 4.388504 3.324721 4.203827 1.090222 18 H 4.957866 5.547422 4.632883 5.763263 1.089200 19 O 3.177773 3.353953 2.766189 4.219969 2.437207 20 O 4.461458 4.674762 3.836455 5.449411 2.844357 21 H 4.422813 4.806236 3.641849 5.302243 2.892200 16 17 18 19 20 16 H 0.000000 17 H 1.766527 0.000000 18 H 1.762718 1.775966 0.000000 19 O 3.371950 2.648246 2.778360 0.000000 20 O 3.864255 3.145986 2.609101 1.424049 0.000000 21 H 3.972842 2.891118 2.604892 1.871030 0.962303 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.544009 -0.945267 -1.877973 2 6 0 1.714968 -1.057356 -0.807388 3 1 0 1.781697 -2.120461 -0.573819 4 1 0 2.665376 -0.589633 -0.556973 5 6 0 0.580509 -0.416829 -0.019528 6 6 0 -0.778385 -0.997948 -0.479197 7 1 0 -0.691807 -2.082751 -0.375464 8 1 0 -0.870091 -0.781846 -1.547537 9 6 0 -1.981815 -0.510196 0.244120 10 1 0 -2.244561 -0.980308 1.183284 11 6 0 -2.703178 0.720015 -0.165879 12 1 0 -2.772887 0.794080 -1.254215 13 1 0 -2.176062 1.624332 0.164899 14 1 0 -3.710601 0.756406 0.249065 15 6 0 0.783205 -0.578317 1.481103 16 1 0 0.727845 -1.632763 1.753303 17 1 0 0.010810 -0.042818 2.033581 18 1 0 1.761316 -0.205070 1.781670 19 8 0 0.457945 0.971563 -0.371477 20 8 0 1.654999 1.665314 -0.034305 21 1 0 1.379594 2.154869 0.747049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7522553 1.4502901 1.2321424 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.1405330231 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.1271554932 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000693 0.001307 0.000945 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794830209 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020352 -0.000027779 0.000094150 2 6 0.000009490 0.000037081 -0.000064176 3 1 -0.000013896 0.000119772 -0.000010028 4 1 -0.000086253 -0.000054964 -0.000020861 5 6 0.000113893 -0.000080266 0.000100424 6 6 -0.000068347 -0.000057118 0.000018978 7 1 0.000005070 0.000116345 0.000017241 8 1 -0.000010389 -0.000058135 0.000062301 9 6 0.000025748 0.000048692 0.000002523 10 1 -0.000038294 -0.000005081 -0.000157814 11 6 0.000018899 0.000028624 0.000039783 12 1 0.000027002 -0.000010609 0.000103910 13 1 -0.000061178 -0.000080243 -0.000034837 14 1 0.000088208 0.000007443 -0.000029457 15 6 0.000062683 0.000038998 0.000040136 16 1 -0.000024755 0.000083865 -0.000040965 17 1 0.000088623 -0.000053021 -0.000064931 18 1 -0.000128773 -0.000008743 -0.000043155 19 8 -0.000269465 -0.000129048 -0.000072259 20 8 0.000187789 0.000325716 0.000387090 21 1 0.000053595 -0.000241530 -0.000328054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387090 RMS 0.000110441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405185 RMS 0.000069300 Search for a local minimum. Step number 6 out of a maximum of 108 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= -5.93D-06 DEPred=-4.05D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 8.4853D-01 1.3691D-01 Trust test= 1.46D+00 RLast= 4.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00268 0.00347 0.00435 0.00744 Eigenvalues --- 0.00854 0.00887 0.01116 0.03821 0.04374 Eigenvalues --- 0.05495 0.05562 0.05637 0.05650 0.05678 Eigenvalues --- 0.06199 0.07101 0.07243 0.07259 0.09920 Eigenvalues --- 0.13176 0.15664 0.15844 0.15976 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16057 0.16189 0.16400 0.16842 0.22027 Eigenvalues --- 0.22462 0.26495 0.28076 0.29321 0.30284 Eigenvalues --- 0.32989 0.33244 0.33664 0.33744 0.33783 Eigenvalues --- 0.33907 0.34057 0.34091 0.34146 0.34250 Eigenvalues --- 0.34283 0.34459 0.34904 0.36118 0.40414 Eigenvalues --- 0.43321 0.67265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.00142850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71606 -0.53310 -0.13315 -0.04981 Iteration 1 RMS(Cart)= 0.01699323 RMS(Int)= 0.00014115 Iteration 2 RMS(Cart)= 0.00018987 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 -0.00010 0.00044 -0.00025 0.00019 2.05985 R2 2.06075 -0.00012 0.00037 -0.00036 0.00002 2.06077 R3 2.05689 -0.00010 0.00038 -0.00032 0.00006 2.05695 R4 2.87710 -0.00008 0.00009 -0.00020 -0.00011 2.87699 R5 2.92486 0.00001 -0.00023 -0.00013 -0.00035 2.92450 R6 2.87776 -0.00011 0.00018 -0.00032 -0.00014 2.87762 R7 2.71656 -0.00004 0.00068 0.00014 0.00082 2.71737 R8 2.06582 -0.00011 0.00019 -0.00046 -0.00026 2.06556 R9 2.06704 -0.00007 0.00053 -0.00008 0.00045 2.06748 R10 2.80886 -0.00009 0.00027 -0.00023 0.00004 2.80890 R11 2.04586 -0.00013 0.00035 -0.00038 -0.00002 2.04584 R12 2.80412 -0.00010 0.00032 -0.00029 0.00004 2.80415 R13 2.06562 -0.00011 0.00043 -0.00030 0.00013 2.06575 R14 2.07445 -0.00011 0.00034 -0.00032 0.00001 2.07446 R15 2.06007 -0.00009 0.00037 -0.00026 0.00011 2.06017 R16 2.06059 -0.00009 0.00042 -0.00025 0.00017 2.06076 R17 2.06022 -0.00012 0.00049 -0.00029 0.00019 2.06041 R18 2.05829 -0.00013 0.00042 -0.00034 0.00008 2.05837 R19 2.69106 0.00026 0.00026 0.00033 0.00060 2.69166 R20 1.81849 -0.00041 0.00099 -0.00069 0.00030 1.81879 A1 1.89678 0.00000 0.00012 -0.00006 0.00005 1.89683 A2 1.89520 0.00000 0.00000 0.00009 0.00009 1.89530 A3 1.92640 0.00002 0.00012 0.00027 0.00039 1.92679 A4 1.89253 0.00000 0.00030 -0.00003 0.00027 1.89280 A5 1.92293 -0.00003 0.00036 -0.00013 0.00024 1.92316 A6 1.92921 0.00001 -0.00088 -0.00014 -0.00103 1.92818 A7 1.92044 -0.00002 0.00037 0.00010 0.00047 1.92091 A8 1.94565 0.00002 -0.00006 0.00035 0.00030 1.94595 A9 1.92108 0.00000 -0.00039 -0.00009 -0.00048 1.92060 A10 1.94948 0.00003 -0.00026 0.00022 -0.00004 1.94944 A11 1.78754 -0.00001 0.00034 -0.00034 0.00000 1.78754 A12 1.93373 -0.00002 0.00002 -0.00031 -0.00029 1.93345 A13 1.84924 0.00001 0.00009 0.00052 0.00061 1.84985 A14 1.86450 -0.00003 -0.00038 -0.00065 -0.00103 1.86347 A15 2.02986 0.00004 0.00024 0.00036 0.00059 2.03045 A16 1.87064 0.00000 0.00020 -0.00009 0.00011 1.87075 A17 1.92152 -0.00001 -0.00048 0.00004 -0.00045 1.92107 A18 1.92046 -0.00001 0.00034 -0.00019 0.00014 1.92060 A19 2.06706 0.00000 0.00002 0.00010 0.00012 2.06719 A20 2.13080 0.00002 0.00014 0.00016 0.00030 2.13110 A21 2.07340 -0.00002 0.00009 0.00002 0.00010 2.07351 A22 1.94151 -0.00002 -0.00004 -0.00019 -0.00023 1.94128 A23 1.94580 0.00002 0.00051 0.00028 0.00079 1.94659 A24 1.95169 0.00001 -0.00046 0.00001 -0.00045 1.95124 A25 1.84920 -0.00001 -0.00032 -0.00031 -0.00062 1.84858 A26 1.89419 0.00001 0.00013 0.00025 0.00037 1.89456 A27 1.87711 -0.00001 0.00018 -0.00004 0.00014 1.87726 A28 1.91960 -0.00003 -0.00006 -0.00016 -0.00022 1.91938 A29 1.93155 0.00000 -0.00017 -0.00012 -0.00029 1.93126 A30 1.93383 -0.00001 0.00032 0.00016 0.00048 1.93431 A31 1.88863 0.00001 -0.00044 -0.00027 -0.00071 1.88792 A32 1.88397 0.00004 -0.00011 0.00031 0.00020 1.88417 A33 1.90504 0.00000 0.00044 0.00009 0.00053 1.90558 A34 1.91864 -0.00010 -0.00032 0.00013 -0.00019 1.91845 A35 1.77166 -0.00012 -0.00018 -0.00014 -0.00032 1.77134 D1 0.95309 -0.00003 -0.00521 -0.00397 -0.00917 0.94392 D2 3.12595 0.00001 -0.00531 -0.00335 -0.00867 3.11728 D3 -1.00417 -0.00001 -0.00560 -0.00357 -0.00917 -1.01334 D4 -1.14177 -0.00002 -0.00566 -0.00398 -0.00964 -1.15141 D5 1.03108 0.00001 -0.00577 -0.00336 -0.00913 1.02195 D6 -3.09903 0.00000 -0.00606 -0.00358 -0.00963 -3.10866 D7 3.05004 -0.00001 -0.00570 -0.00377 -0.00947 3.04057 D8 -1.06029 0.00002 -0.00581 -0.00316 -0.00896 -1.06925 D9 1.09279 0.00001 -0.00610 -0.00337 -0.00947 1.08332 D10 0.95529 0.00001 -0.00645 -0.00085 -0.00730 0.94798 D11 -1.03512 0.00002 -0.00655 -0.00069 -0.00725 -1.04237 D12 3.09642 0.00002 -0.00685 -0.00017 -0.00702 3.08939 D13 -1.21535 -0.00002 -0.00647 -0.00154 -0.00800 -1.22336 D14 3.07742 -0.00001 -0.00657 -0.00138 -0.00795 3.06947 D15 0.92577 0.00000 -0.00687 -0.00086 -0.00772 0.91805 D16 2.99767 0.00000 -0.00657 -0.00108 -0.00765 2.99003 D17 1.00726 0.00000 -0.00667 -0.00093 -0.00759 0.99967 D18 -1.14438 0.00001 -0.00697 -0.00040 -0.00737 -1.15175 D19 -1.14030 -0.00001 -0.00304 -0.00208 -0.00512 -1.14542 D20 3.05700 -0.00001 -0.00235 -0.00156 -0.00392 3.05308 D21 0.94124 0.00001 -0.00301 -0.00170 -0.00471 0.93653 D22 1.01615 0.00000 -0.00279 -0.00152 -0.00431 1.01184 D23 -1.06973 0.00000 -0.00210 -0.00100 -0.00311 -1.07284 D24 3.09770 0.00002 -0.00276 -0.00115 -0.00391 3.09379 D25 2.99703 -0.00001 -0.00251 -0.00200 -0.00451 2.99252 D26 0.91115 0.00000 -0.00182 -0.00148 -0.00330 0.90784 D27 -1.20461 0.00001 -0.00248 -0.00162 -0.00410 -1.20871 D28 -1.08044 -0.00003 -0.00016 -0.00447 -0.00463 -1.08506 D29 -3.12237 -0.00001 -0.00059 -0.00437 -0.00496 -3.12733 D30 1.07958 -0.00003 -0.00049 -0.00429 -0.00478 1.07480 D31 -1.45318 -0.00007 -0.01244 -0.01670 -0.02914 -1.48232 D32 1.52104 -0.00006 -0.01067 -0.01474 -0.02541 1.49563 D33 0.64968 -0.00004 -0.01253 -0.01573 -0.02826 0.62142 D34 -2.65929 -0.00003 -0.01076 -0.01377 -0.02453 -2.68382 D35 2.70770 -0.00006 -0.01237 -0.01593 -0.02831 2.67939 D36 -0.60126 -0.00005 -0.01060 -0.01397 -0.02458 -0.62584 D37 0.70178 -0.00001 -0.00023 -0.00103 -0.00126 0.70052 D38 -1.35816 0.00000 -0.00014 -0.00070 -0.00084 -1.35900 D39 2.82285 0.00000 -0.00041 -0.00084 -0.00126 2.82159 D40 -2.60777 0.00000 0.00154 0.00094 0.00249 -2.60528 D41 1.61547 0.00001 0.00164 0.00128 0.00291 1.61838 D42 -0.48670 0.00001 0.00136 0.00113 0.00249 -0.48421 D43 -1.84443 0.00003 -0.00057 0.00222 0.00165 -1.84278 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.071839 0.001800 NO RMS Displacement 0.017021 0.001200 NO Predicted change in Energy=-4.920370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.502984 -0.940011 -1.929536 2 6 0 1.695929 -1.046699 -0.862040 3 1 0 1.778616 -2.108240 -0.626430 4 1 0 2.645761 -0.567667 -0.631467 5 6 0 0.570887 -0.415177 -0.053781 6 6 0 -0.792260 -1.001442 -0.493249 7 1 0 -0.696697 -2.086504 -0.402393 8 1 0 -0.904919 -0.774840 -1.557644 9 6 0 -1.985608 -0.529891 0.257058 10 1 0 -2.243305 -1.029203 1.182436 11 6 0 -2.704925 0.715729 -0.107569 12 1 0 -2.784387 0.823766 -1.192457 13 1 0 -2.170809 1.607459 0.245431 14 1 0 -3.708195 0.743249 0.318132 15 6 0 0.798424 -0.580159 1.442827 16 1 0 0.748108 -1.635436 1.713137 17 1 0 0.034052 -0.047318 2.009062 18 1 0 1.780939 -0.206793 1.728671 19 8 0 0.435777 0.974157 -0.399124 20 8 0 1.632725 1.673923 -0.072844 21 1 0 1.363483 2.157608 0.714485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090026 0.000000 3 H 1.771671 1.090513 0.000000 4 H 1.769057 1.088493 1.767860 0.000000 5 C 2.159331 1.522439 2.157080 2.159184 0.000000 6 C 2.708291 2.515778 2.802167 3.468033 1.547581 7 H 2.912938 2.648987 2.485526 3.678501 2.126413 8 H 2.442045 2.705954 3.137910 3.675330 2.137514 9 C 4.137593 3.882421 4.176257 4.715982 2.577877 10 H 4.871038 4.438215 4.540063 5.235096 3.134476 11 C 4.875196 4.800302 5.324111 5.527333 3.465947 12 H 4.694225 4.866318 5.453260 5.633587 3.753589 13 H 4.971603 4.818995 5.492223 5.357188 3.420158 14 H 5.919609 5.813887 6.255261 6.556905 4.448687 15 C 3.463919 2.517059 2.752750 2.777680 1.522770 16 H 3.784510 2.806512 2.599819 3.199747 2.154632 17 H 4.297350 3.464654 3.773158 3.750224 2.163062 18 H 3.741303 2.724785 3.026880 2.539370 2.164436 19 O 2.673037 2.426135 3.369874 2.704668 1.437973 20 O 3.208861 2.833480 3.825245 2.522504 2.343545 21 H 4.074991 3.586577 4.490862 3.298932 2.799583 6 7 8 9 10 6 C 0.000000 7 H 1.093045 0.000000 8 H 1.094064 1.760234 0.000000 9 C 1.486406 2.125844 2.126272 0.000000 10 H 2.216805 2.453888 3.060068 1.082610 0.000000 11 C 2.599176 3.460117 2.750370 1.483893 2.218557 12 H 2.790850 3.667741 2.494253 2.138113 3.060454 13 H 3.041777 4.029645 3.244827 2.145390 2.799145 14 H 3.493561 4.194732 3.698849 2.142877 2.456524 15 C 2.540895 2.812348 3.455735 3.026452 3.085703 16 H 2.764565 2.601229 3.764456 3.288708 3.098018 17 H 2.802625 3.241511 3.759301 2.716877 2.614147 18 H 3.491382 3.770070 4.282100 4.056713 4.143582 19 O 2.328073 3.263457 2.489704 2.925038 3.700306 20 O 3.635226 4.435721 3.826318 4.249467 4.889399 21 H 4.010666 4.848118 4.348272 4.318368 4.835665 11 12 13 14 15 11 C 0.000000 12 H 1.093146 0.000000 13 H 1.097757 1.748764 0.000000 14 H 1.090197 1.772508 1.765135 0.000000 15 C 4.044318 4.663932 3.877598 4.829696 0.000000 16 H 4.557015 5.193137 4.603325 5.240498 1.090509 17 H 3.544624 4.353402 3.272627 4.181944 1.090324 18 H 4.934147 5.516996 4.594325 5.746547 1.089241 19 O 3.164775 3.319857 2.758770 4.211922 2.437252 20 O 4.442358 4.635427 3.817406 5.435480 2.841514 21 H 4.393942 4.756089 3.607477 5.280097 2.888796 16 17 18 19 20 16 H 0.000000 17 H 1.766230 0.000000 18 H 1.762953 1.776420 0.000000 19 O 3.371820 2.646537 2.780578 0.000000 20 O 3.863177 3.138911 2.608547 1.424365 0.000000 21 H 3.970287 2.881842 2.606384 1.871181 0.962460 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.552535 -0.969820 -1.864704 2 6 0 1.719671 -1.064400 -0.791727 3 1 0 1.791550 -2.123366 -0.541442 4 1 0 2.666131 -0.586997 -0.544510 5 6 0 0.578959 -0.417889 -0.018022 6 6 0 -0.776286 -1.003144 -0.482559 7 1 0 -0.688230 -2.087451 -0.376388 8 1 0 -0.862644 -0.788994 -1.551979 9 6 0 -1.984701 -0.516979 0.233526 10 1 0 -2.266646 -1.003794 1.158493 11 6 0 -2.689070 0.727426 -0.163032 12 1 0 -2.742339 0.822618 -1.250722 13 1 0 -2.159069 1.620905 0.191745 14 1 0 -3.701973 0.764767 0.238419 15 6 0 0.770250 -0.565695 1.485437 16 1 0 0.708375 -1.617360 1.767184 17 1 0 -0.004663 -0.022470 2.026939 18 1 0 1.747559 -0.193428 1.789955 19 8 0 0.458878 0.967750 -0.383196 20 8 0 1.651204 1.665889 -0.037112 21 1 0 1.365811 2.160361 0.737728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7482789 1.4565147 1.2349333 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.2923156102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.2789185170 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002161 0.001712 0.000314 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794835358 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032409 -0.000012563 0.000155175 2 6 0.000007369 0.000070922 -0.000083280 3 1 -0.000015118 0.000126540 -0.000025234 4 1 -0.000070269 -0.000113776 -0.000025643 5 6 0.000136729 0.000160000 0.000122363 6 6 -0.000147124 -0.000113069 -0.000070302 7 1 0.000006865 0.000139361 -0.000019198 8 1 -0.000012403 -0.000064935 0.000096370 9 6 0.000044122 0.000041832 0.000049718 10 1 0.000006065 0.000052259 -0.000138738 11 6 -0.000046300 0.000004810 -0.000018310 12 1 0.000027646 -0.000008540 0.000147643 13 1 -0.000091545 -0.000121880 -0.000020416 14 1 0.000114080 0.000022792 -0.000054385 15 6 0.000027728 -0.000066033 0.000095399 16 1 -0.000000917 0.000134759 -0.000062947 17 1 0.000121181 -0.000060235 -0.000075679 18 1 -0.000184717 -0.000003370 -0.000050114 19 8 -0.000052083 -0.000207803 -0.000003363 20 8 -0.000029439 0.000327132 0.000438065 21 1 0.000125721 -0.000308205 -0.000457123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457123 RMS 0.000129762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564256 RMS 0.000084552 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.15D-06 DEPred=-4.92D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 8.4853D-01 2.2936D-01 Trust test= 1.05D+00 RLast= 7.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00307 0.00349 0.00416 0.00736 Eigenvalues --- 0.00861 0.00893 0.01163 0.03843 0.04419 Eigenvalues --- 0.05498 0.05570 0.05638 0.05664 0.05683 Eigenvalues --- 0.06223 0.07111 0.07253 0.07286 0.09926 Eigenvalues --- 0.13204 0.15645 0.15861 0.15939 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16025 Eigenvalues --- 0.16054 0.16218 0.16502 0.16964 0.22052 Eigenvalues --- 0.22496 0.26564 0.28306 0.29311 0.30622 Eigenvalues --- 0.32989 0.33254 0.33663 0.33777 0.33851 Eigenvalues --- 0.33958 0.34064 0.34097 0.34146 0.34273 Eigenvalues --- 0.34328 0.34476 0.34859 0.35417 0.39279 Eigenvalues --- 0.43599 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.05405556D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19553 -0.05471 -0.36622 0.17029 0.05512 Iteration 1 RMS(Cart)= 0.00812851 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 -0.00016 -0.00012 -0.00023 -0.00035 2.05951 R2 2.06077 -0.00013 -0.00018 -0.00010 -0.00028 2.06049 R3 2.05695 -0.00012 -0.00013 -0.00014 -0.00027 2.05669 R4 2.87699 -0.00007 -0.00037 0.00020 -0.00017 2.87682 R5 2.92450 0.00011 0.00004 0.00015 0.00019 2.92469 R6 2.87762 -0.00010 -0.00031 0.00002 -0.00030 2.87732 R7 2.71737 -0.00018 0.00013 -0.00031 -0.00018 2.71720 R8 2.06556 -0.00014 -0.00015 -0.00030 -0.00045 2.06510 R9 2.06748 -0.00011 -0.00008 -0.00002 -0.00010 2.06738 R10 2.80890 -0.00006 -0.00018 0.00005 -0.00013 2.80877 R11 2.04584 -0.00014 -0.00018 -0.00015 -0.00034 2.04550 R12 2.80415 -0.00010 -0.00021 -0.00001 -0.00022 2.80393 R13 2.06575 -0.00015 -0.00014 -0.00019 -0.00033 2.06542 R14 2.07446 -0.00015 -0.00018 -0.00019 -0.00037 2.07409 R15 2.06017 -0.00013 -0.00012 -0.00015 -0.00027 2.05990 R16 2.06076 -0.00015 -0.00010 -0.00022 -0.00033 2.06044 R17 2.06041 -0.00015 -0.00016 -0.00013 -0.00029 2.06013 R18 2.05837 -0.00018 -0.00020 -0.00020 -0.00041 2.05796 R19 2.69166 0.00009 0.00069 -0.00048 0.00021 2.69187 R20 1.81879 -0.00056 -0.00034 -0.00045 -0.00079 1.81800 A1 1.89683 0.00000 0.00005 -0.00013 -0.00008 1.89675 A2 1.89530 -0.00002 0.00011 -0.00003 0.00008 1.89538 A3 1.92679 0.00000 0.00009 0.00002 0.00011 1.92690 A4 1.89280 -0.00004 0.00005 -0.00028 -0.00023 1.89257 A5 1.92316 -0.00003 -0.00016 0.00007 -0.00010 1.92306 A6 1.92818 0.00008 -0.00013 0.00034 0.00020 1.92838 A7 1.92091 -0.00002 -0.00004 -0.00007 -0.00011 1.92080 A8 1.94595 0.00003 -0.00003 0.00032 0.00028 1.94623 A9 1.92060 -0.00004 -0.00038 0.00009 -0.00029 1.92031 A10 1.94944 -0.00002 0.00008 -0.00031 -0.00023 1.94921 A11 1.78754 0.00002 0.00039 -0.00037 0.00001 1.78756 A12 1.93345 0.00002 0.00001 0.00030 0.00031 1.93375 A13 1.84985 -0.00003 0.00023 -0.00040 -0.00016 1.84969 A14 1.86347 0.00001 -0.00013 0.00006 -0.00007 1.86340 A15 2.03045 0.00006 0.00018 0.00027 0.00045 2.03090 A16 1.87075 -0.00001 -0.00006 -0.00015 -0.00021 1.87054 A17 1.92107 -0.00001 -0.00019 -0.00011 -0.00030 1.92077 A18 1.92060 -0.00002 -0.00004 0.00028 0.00024 1.92084 A19 2.06719 -0.00002 0.00007 0.00002 0.00008 2.06727 A20 2.13110 0.00007 0.00012 0.00036 0.00047 2.13157 A21 2.07351 -0.00005 -0.00001 -0.00006 -0.00007 2.07344 A22 1.94128 0.00000 -0.00010 0.00007 -0.00002 1.94126 A23 1.94659 -0.00001 0.00010 0.00007 0.00017 1.94676 A24 1.95124 0.00004 -0.00007 0.00012 0.00005 1.95130 A25 1.84858 0.00001 -0.00004 -0.00014 -0.00019 1.84839 A26 1.89456 0.00000 0.00008 0.00010 0.00018 1.89474 A27 1.87726 -0.00003 0.00003 -0.00024 -0.00021 1.87705 A28 1.91938 -0.00003 -0.00012 0.00000 -0.00013 1.91925 A29 1.93126 0.00001 -0.00012 0.00003 -0.00009 1.93117 A30 1.93431 -0.00002 0.00003 0.00001 0.00004 1.93435 A31 1.88792 0.00002 -0.00003 -0.00006 -0.00010 1.88783 A32 1.88417 0.00004 0.00021 0.00014 0.00036 1.88453 A33 1.90558 -0.00002 0.00004 -0.00012 -0.00008 1.90550 A34 1.91845 -0.00003 0.00022 -0.00038 -0.00016 1.91829 A35 1.77134 -0.00007 -0.00018 -0.00026 -0.00044 1.77090 D1 0.94392 0.00000 -0.00115 0.00138 0.00022 0.94415 D2 3.11728 -0.00001 -0.00111 0.00115 0.00004 3.11732 D3 -1.01334 0.00000 -0.00139 0.00181 0.00043 -1.01291 D4 -1.15141 0.00002 -0.00117 0.00149 0.00032 -1.15109 D5 1.02195 0.00000 -0.00112 0.00126 0.00014 1.02209 D6 -3.10866 0.00002 -0.00140 0.00192 0.00052 -3.10814 D7 3.04057 0.00003 -0.00104 0.00158 0.00053 3.04111 D8 -1.06925 0.00001 -0.00099 0.00135 0.00035 -1.06890 D9 1.08332 0.00003 -0.00127 0.00201 0.00074 1.08406 D10 0.94798 0.00000 -0.00161 -0.00423 -0.00583 0.94215 D11 -1.04237 0.00002 -0.00159 -0.00390 -0.00549 -1.04785 D12 3.08939 0.00000 -0.00156 -0.00449 -0.00605 3.08334 D13 -1.22336 -0.00001 -0.00159 -0.00436 -0.00595 -1.22931 D14 3.06947 0.00001 -0.00158 -0.00403 -0.00560 3.06387 D15 0.91805 -0.00001 -0.00155 -0.00462 -0.00617 0.91188 D16 2.99003 -0.00004 -0.00186 -0.00435 -0.00621 2.98382 D17 0.99967 -0.00002 -0.00185 -0.00402 -0.00586 0.99381 D18 -1.15175 -0.00004 -0.00182 -0.00461 -0.00643 -1.15818 D19 -1.14542 0.00000 -0.00078 0.00161 0.00084 -1.14458 D20 3.05308 0.00000 -0.00058 0.00167 0.00109 3.05418 D21 0.93653 0.00002 -0.00057 0.00179 0.00122 0.93775 D22 1.01184 -0.00001 -0.00080 0.00152 0.00073 1.01257 D23 -1.07284 -0.00002 -0.00060 0.00158 0.00098 -1.07186 D24 3.09379 0.00001 -0.00059 0.00170 0.00111 3.09490 D25 2.99252 0.00002 -0.00027 0.00106 0.00079 2.99331 D26 0.90784 0.00001 -0.00007 0.00112 0.00105 0.90889 D27 -1.20871 0.00004 -0.00006 0.00124 0.00118 -1.20754 D28 -1.08506 0.00001 0.00015 0.00022 0.00036 -1.08470 D29 -3.12733 0.00003 0.00016 0.00045 0.00062 -3.12671 D30 1.07480 0.00003 -0.00015 0.00089 0.00074 1.07554 D31 -1.48232 -0.00001 -0.00521 -0.00672 -0.01193 -1.49425 D32 1.49563 0.00001 -0.00392 -0.00453 -0.00846 1.48717 D33 0.62142 -0.00002 -0.00493 -0.00713 -0.01206 0.60935 D34 -2.68382 0.00000 -0.00364 -0.00495 -0.00859 -2.69241 D35 2.67939 -0.00005 -0.00514 -0.00721 -0.01236 2.66703 D36 -0.62584 -0.00003 -0.00385 -0.00503 -0.00889 -0.63473 D37 0.70052 -0.00003 -0.00071 -0.00268 -0.00339 0.69714 D38 -1.35900 -0.00003 -0.00066 -0.00259 -0.00325 -1.36225 D39 2.82159 -0.00001 -0.00072 -0.00242 -0.00313 2.81846 D40 -2.60528 -0.00001 0.00059 -0.00048 0.00011 -2.60517 D41 1.61838 -0.00001 0.00064 -0.00039 0.00025 1.61863 D42 -0.48421 0.00001 0.00058 -0.00022 0.00037 -0.48385 D43 -1.84278 0.00002 0.00214 -0.00290 -0.00076 -1.84354 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.038282 0.001800 NO RMS Displacement 0.008133 0.001200 NO Predicted change in Energy=-1.393176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.506707 -0.945204 -1.927681 2 6 0 1.697083 -1.048976 -0.859623 3 1 0 1.778595 -2.109772 -0.620951 4 1 0 2.646650 -0.570156 -0.628185 5 6 0 0.570602 -0.414759 -0.055660 6 6 0 -0.791812 -1.001973 -0.496482 7 1 0 -0.694593 -2.086845 -0.408014 8 1 0 -0.904543 -0.773439 -1.560402 9 6 0 -1.986121 -0.534390 0.254643 10 1 0 -2.249717 -1.043568 1.172745 11 6 0 -2.701626 0.716172 -0.099960 12 1 0 -2.774901 0.836415 -1.183823 13 1 0 -2.168402 1.603082 0.265689 14 1 0 -3.706986 0.740537 0.320602 15 6 0 0.794360 -0.575455 1.441824 16 1 0 0.743734 -1.629859 1.714777 17 1 0 0.028265 -0.041585 2.004457 18 1 0 1.775648 -0.200646 1.729173 19 8 0 0.436861 0.973415 -0.405780 20 8 0 1.633792 1.673471 -0.079573 21 1 0 1.362986 2.160045 0.704925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089843 0.000000 3 H 1.771351 1.090365 0.000000 4 H 1.768848 1.088352 1.767481 0.000000 5 C 2.159195 1.522350 2.156820 2.159145 0.000000 6 C 2.708272 2.515686 2.801732 3.467972 1.547681 7 H 2.908341 2.645984 2.482443 3.675966 2.126204 8 H 2.445102 2.708407 3.141271 3.677135 2.137511 9 C 4.138979 3.882316 4.173917 4.716273 2.578261 10 H 4.871656 4.439345 4.536677 5.238500 3.139838 11 C 4.879631 4.800154 5.322572 5.526094 3.462433 12 H 4.696770 4.863994 5.452629 5.628533 3.745740 13 H 4.981070 4.820966 5.490919 5.357863 3.417175 14 H 5.922760 5.813712 6.253189 6.556432 4.446801 15 C 3.463771 2.517099 2.752796 2.777758 1.522613 16 H 3.783963 2.806035 2.599400 3.198988 2.154273 17 H 4.296979 3.464498 3.772774 3.750484 2.162746 18 H 3.741561 2.725381 3.027846 2.540141 2.164165 19 O 2.672424 2.425737 3.369361 2.704671 1.437879 20 O 3.207664 2.832702 3.824524 2.522046 2.343426 21 H 4.073554 3.585701 4.490213 3.298328 2.799281 6 7 8 9 10 6 C 0.000000 7 H 1.092806 0.000000 8 H 1.094012 1.759862 0.000000 9 C 1.486337 2.125389 2.126345 0.000000 10 H 2.216650 2.450640 3.058195 1.082432 0.000000 11 C 2.599355 3.461212 2.753423 1.483777 2.218262 12 H 2.790117 3.670832 2.496333 2.137863 3.059995 13 H 3.043389 4.030081 3.252660 2.145258 2.798950 14 H 3.493166 4.195174 3.699187 2.142700 2.456178 15 C 2.540647 2.814814 3.455261 3.023601 3.091592 16 H 2.764382 2.604585 3.765245 3.283924 3.098110 17 H 2.801708 3.244322 3.756855 2.713385 2.623912 18 H 3.491062 3.771923 4.281684 4.054199 4.150143 19 O 2.328094 3.262727 2.486768 2.929245 3.711828 20 O 3.635295 4.435000 3.824051 4.253248 4.902270 21 H 4.010598 4.848540 4.344965 4.321950 4.851146 11 12 13 14 15 11 C 0.000000 12 H 1.092971 0.000000 13 H 1.097560 1.748343 0.000000 14 H 1.090052 1.772362 1.764721 0.000000 15 C 4.033277 4.650486 3.860994 4.821939 0.000000 16 H 4.546167 5.183163 4.586098 5.231769 1.090336 17 H 3.529174 4.335176 3.248628 4.171232 1.090173 18 H 4.922628 5.501684 4.577198 5.738394 1.089025 19 O 3.163827 3.307496 2.763104 4.213470 2.437303 20 O 4.439898 4.621321 3.818487 5.436398 2.842000 21 H 4.387902 4.737243 3.601921 5.278951 2.889518 16 17 18 19 20 16 H 0.000000 17 H 1.765906 0.000000 18 H 1.762867 1.776071 0.000000 19 O 3.371642 2.646965 2.780072 0.000000 20 O 3.863144 3.140433 2.608448 1.424477 0.000000 21 H 3.970723 2.883997 2.606192 1.870686 0.962044 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.559463 -0.976666 -1.857397 2 6 0 1.721179 -1.068504 -0.783538 3 1 0 1.789862 -2.126766 -0.530042 4 1 0 2.667305 -0.592467 -0.533049 5 6 0 0.577986 -0.417925 -0.017115 6 6 0 -0.776028 -1.002483 -0.486429 7 1 0 -0.687863 -2.086745 -0.382371 8 1 0 -0.859465 -0.786299 -1.555617 9 6 0 -1.986672 -0.518771 0.227407 10 1 0 -2.277345 -1.015148 1.144346 11 6 0 -2.684911 0.731540 -0.160896 12 1 0 -2.729053 0.838967 -1.247678 13 1 0 -2.155968 1.619708 0.207905 14 1 0 -3.700762 0.766930 0.232815 15 6 0 0.761483 -0.561635 1.487553 16 1 0 0.697217 -1.612312 1.771771 17 1 0 -0.015760 -0.016454 2.023414 18 1 0 1.737212 -0.189104 1.796016 19 8 0 0.462033 0.966630 -0.387329 20 8 0 1.654322 1.663588 -0.038285 21 1 0 1.366091 2.161284 0.732915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7489819 1.4575364 1.2353182 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.3391385444 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.3257359385 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000533 0.001006 0.000633 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794837359 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000894 0.000010059 0.000040320 2 6 0.000001072 0.000028693 -0.000010674 3 1 -0.000007166 0.000026413 -0.000005486 4 1 -0.000002458 -0.000049078 -0.000012853 5 6 0.000058353 0.000150803 0.000016770 6 6 -0.000110279 -0.000099365 -0.000017093 7 1 -0.000010192 0.000025337 -0.000004156 8 1 0.000007991 -0.000019298 0.000028971 9 6 0.000021709 0.000016202 -0.000022552 10 1 0.000012258 0.000023835 -0.000027964 11 6 -0.000002909 -0.000029345 -0.000042562 12 1 0.000018755 0.000004172 0.000045953 13 1 -0.000025149 -0.000009547 0.000021870 14 1 0.000022515 0.000013739 -0.000011376 15 6 -0.000004314 -0.000022812 0.000028433 16 1 0.000010294 0.000032157 -0.000023932 17 1 0.000041299 -0.000013768 -0.000021738 18 1 -0.000041770 0.000016206 -0.000015760 19 8 -0.000046583 -0.000150918 0.000016040 20 8 0.000002677 0.000125888 0.000140472 21 1 0.000053002 -0.000079372 -0.000122683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150918 RMS 0.000050298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155379 RMS 0.000029663 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.00D-06 DEPred=-1.39D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6427D-02 Trust test= 1.44D+00 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00321 0.00344 0.00356 0.00729 Eigenvalues --- 0.00853 0.00904 0.01177 0.03968 0.04426 Eigenvalues --- 0.05508 0.05561 0.05627 0.05644 0.05678 Eigenvalues --- 0.06238 0.07091 0.07256 0.07312 0.09932 Eigenvalues --- 0.13227 0.15648 0.15871 0.15940 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16046 Eigenvalues --- 0.16086 0.16203 0.16530 0.17197 0.22024 Eigenvalues --- 0.22766 0.26618 0.28131 0.29316 0.31032 Eigenvalues --- 0.33005 0.33332 0.33672 0.33757 0.33831 Eigenvalues --- 0.34039 0.34074 0.34100 0.34201 0.34266 Eigenvalues --- 0.34385 0.34818 0.35141 0.35447 0.37311 Eigenvalues --- 0.43552 0.54397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.10999619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23725 -0.03269 -0.44062 0.18033 0.05573 Iteration 1 RMS(Cart)= 0.00388006 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00004 -0.00017 0.00000 -0.00017 2.05933 R2 2.06049 -0.00003 -0.00017 0.00006 -0.00011 2.06038 R3 2.05669 -0.00003 -0.00015 0.00004 -0.00011 2.05658 R4 2.87682 -0.00002 -0.00003 -0.00012 -0.00016 2.87667 R5 2.92469 0.00009 0.00009 0.00026 0.00034 2.92504 R6 2.87732 -0.00003 -0.00009 -0.00015 -0.00025 2.87707 R7 2.71720 -0.00011 -0.00012 -0.00016 -0.00027 2.71692 R8 2.06510 -0.00003 -0.00022 0.00001 -0.00020 2.06490 R9 2.06738 -0.00003 -0.00008 0.00003 -0.00005 2.06733 R10 2.80877 -0.00005 -0.00006 -0.00014 -0.00021 2.80857 R11 2.04550 -0.00004 -0.00018 0.00001 -0.00017 2.04533 R12 2.80393 -0.00003 -0.00011 -0.00002 -0.00013 2.80380 R13 2.06542 -0.00005 -0.00017 -0.00002 -0.00019 2.06522 R14 2.07409 -0.00001 -0.00018 0.00006 -0.00011 2.07397 R15 2.05990 -0.00002 -0.00015 0.00004 -0.00011 2.05979 R16 2.06044 -0.00004 -0.00017 0.00000 -0.00016 2.06027 R17 2.06013 -0.00005 -0.00017 0.00001 -0.00016 2.05997 R18 2.05796 -0.00004 -0.00020 0.00002 -0.00018 2.05778 R19 2.69187 0.00007 -0.00005 0.00039 0.00034 2.69221 R20 1.81800 -0.00016 -0.00042 0.00001 -0.00041 1.81759 A1 1.89675 0.00001 -0.00006 0.00005 -0.00001 1.89674 A2 1.89538 -0.00001 0.00002 0.00004 0.00006 1.89544 A3 1.92690 -0.00002 0.00007 -0.00021 -0.00014 1.92676 A4 1.89257 -0.00002 -0.00011 -0.00007 -0.00017 1.89240 A5 1.92306 -0.00001 -0.00007 -0.00003 -0.00011 1.92295 A6 1.92838 0.00006 0.00014 0.00023 0.00036 1.92875 A7 1.92080 -0.00003 -0.00002 -0.00018 -0.00021 1.92059 A8 1.94623 0.00000 0.00013 -0.00003 0.00010 1.94633 A9 1.92031 0.00001 -0.00006 -0.00001 -0.00007 1.92023 A10 1.94921 0.00003 0.00005 -0.00007 -0.00002 1.94919 A11 1.78756 0.00000 -0.00011 0.00018 0.00006 1.78762 A12 1.93375 -0.00001 -0.00001 0.00014 0.00013 1.93388 A13 1.84969 0.00002 0.00004 0.00025 0.00029 1.84998 A14 1.86340 -0.00001 -0.00011 -0.00021 -0.00032 1.86308 A15 2.03090 -0.00001 0.00019 -0.00011 0.00008 2.03098 A16 1.87054 -0.00001 -0.00011 0.00002 -0.00009 1.87045 A17 1.92077 0.00001 0.00000 0.00003 0.00003 1.92080 A18 1.92084 0.00000 -0.00004 0.00003 0.00000 1.92083 A19 2.06727 0.00000 0.00002 0.00004 0.00006 2.06733 A20 2.13157 0.00000 0.00013 0.00006 0.00019 2.13177 A21 2.07344 -0.00001 -0.00002 -0.00004 -0.00007 2.07337 A22 1.94126 0.00000 -0.00004 0.00010 0.00007 1.94133 A23 1.94676 0.00000 0.00004 0.00004 0.00008 1.94684 A24 1.95130 0.00002 0.00008 -0.00006 0.00002 1.95132 A25 1.84839 0.00000 -0.00009 0.00002 -0.00007 1.84832 A26 1.89474 0.00000 0.00008 0.00010 0.00017 1.89491 A27 1.87705 -0.00002 -0.00008 -0.00020 -0.00028 1.87676 A28 1.91925 -0.00001 -0.00004 -0.00005 -0.00009 1.91916 A29 1.93117 0.00001 -0.00001 -0.00001 -0.00003 1.93114 A30 1.93435 -0.00002 0.00002 -0.00014 -0.00012 1.93424 A31 1.88783 0.00001 -0.00004 0.00013 0.00008 1.88791 A32 1.88453 0.00002 0.00014 0.00010 0.00025 1.88478 A33 1.90550 -0.00001 -0.00006 -0.00003 -0.00009 1.90541 A34 1.91829 0.00002 -0.00001 0.00001 0.00000 1.91829 A35 1.77090 0.00002 -0.00005 -0.00004 -0.00009 1.77081 D1 0.94415 -0.00001 -0.00025 0.00190 0.00165 0.94579 D2 3.11732 0.00001 -0.00011 0.00165 0.00154 3.11886 D3 -1.01291 0.00000 -0.00007 0.00180 0.00172 -1.01118 D4 -1.15109 0.00000 -0.00018 0.00200 0.00181 -1.14928 D5 1.02209 0.00002 -0.00004 0.00175 0.00171 1.02380 D6 -3.10814 0.00001 0.00000 0.00189 0.00189 -3.10625 D7 3.04111 0.00000 -0.00009 0.00196 0.00187 3.04298 D8 -1.06890 0.00002 0.00005 0.00171 0.00176 -1.06714 D9 1.08406 0.00001 0.00009 0.00185 0.00194 1.08600 D10 0.94215 0.00000 -0.00083 0.00152 0.00069 0.94284 D11 -1.04785 0.00000 -0.00068 0.00148 0.00080 -1.04705 D12 3.08334 0.00002 -0.00067 0.00168 0.00100 3.08435 D13 -1.22931 0.00000 -0.00102 0.00175 0.00073 -1.22858 D14 3.06387 0.00000 -0.00087 0.00171 0.00084 3.06471 D15 0.91188 0.00002 -0.00086 0.00190 0.00104 0.91292 D16 2.98382 0.00000 -0.00097 0.00152 0.00055 2.98437 D17 0.99381 0.00001 -0.00082 0.00148 0.00066 0.99447 D18 -1.15818 0.00002 -0.00081 0.00167 0.00086 -1.15732 D19 -1.14458 0.00002 0.00004 0.00186 0.00191 -1.14268 D20 3.05418 0.00000 0.00013 0.00174 0.00188 3.05605 D21 0.93775 0.00002 0.00021 0.00188 0.00208 0.93984 D22 1.01257 0.00000 0.00015 0.00155 0.00170 1.01426 D23 -1.07186 -0.00001 0.00024 0.00143 0.00167 -1.07019 D24 3.09490 0.00000 0.00031 0.00156 0.00187 3.09678 D25 2.99331 0.00001 0.00003 0.00180 0.00184 2.99515 D26 0.90889 0.00000 0.00012 0.00168 0.00181 0.91070 D27 -1.20754 0.00001 0.00020 0.00182 0.00202 -1.20552 D28 -1.08470 -0.00001 -0.00082 0.00133 0.00051 -1.08418 D29 -3.12671 0.00002 -0.00071 0.00146 0.00075 -3.12596 D30 1.07554 -0.00001 -0.00070 0.00138 0.00068 1.07621 D31 -1.49425 -0.00003 -0.00492 -0.00294 -0.00787 -1.50212 D32 1.48717 -0.00003 -0.00395 -0.00255 -0.00650 1.48067 D33 0.60935 0.00000 -0.00473 -0.00267 -0.00740 0.60195 D34 -2.69241 0.00000 -0.00376 -0.00228 -0.00604 -2.69844 D35 2.66703 0.00000 -0.00488 -0.00261 -0.00750 2.65954 D36 -0.63473 -0.00001 -0.00391 -0.00222 -0.00613 -0.64086 D37 0.69714 -0.00002 -0.00095 -0.00226 -0.00322 0.69392 D38 -1.36225 -0.00002 -0.00085 -0.00238 -0.00323 -1.36547 D39 2.81846 0.00000 -0.00082 -0.00211 -0.00293 2.81552 D40 -2.60517 -0.00002 0.00003 -0.00187 -0.00184 -2.60701 D41 1.61863 -0.00002 0.00014 -0.00198 -0.00184 1.61679 D42 -0.48385 0.00000 0.00016 -0.00171 -0.00155 -0.48540 D43 -1.84354 0.00001 0.00187 -0.00178 0.00009 -1.84345 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017293 0.001800 NO RMS Displacement 0.003880 0.001200 NO Predicted change in Energy=-6.801598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.506780 -0.944637 -1.927395 2 6 0 1.696742 -1.048869 -0.859401 3 1 0 1.777930 -2.109722 -0.621143 4 1 0 2.646361 -0.570548 -0.627416 5 6 0 0.569926 -0.414981 -0.055806 6 6 0 -0.792071 -1.004008 -0.496134 7 1 0 -0.694297 -2.088599 -0.406192 8 1 0 -0.904391 -0.777043 -1.560406 9 6 0 -1.986957 -0.536107 0.253661 10 1 0 -2.254848 -1.048586 1.168573 11 6 0 -2.698615 0.717380 -0.098048 12 1 0 -2.766236 0.843404 -1.181519 13 1 0 -2.165919 1.601515 0.274841 14 1 0 -3.705899 0.741352 0.317751 15 6 0 0.793885 -0.574253 1.441668 16 1 0 0.746039 -1.628581 1.715069 17 1 0 0.026344 -0.042145 2.003839 18 1 0 1.773988 -0.196495 1.728835 19 8 0 0.434941 0.972602 -0.407187 20 8 0 1.631743 1.673939 -0.082477 21 1 0 1.361136 2.160890 0.701591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089753 0.000000 3 H 1.771226 1.090307 0.000000 4 H 1.768766 1.088294 1.767277 0.000000 5 C 2.158952 1.522266 2.156624 2.159288 0.000000 6 C 2.708643 2.515585 2.800560 3.468132 1.547863 7 H 2.909887 2.646414 2.481643 3.676060 2.126506 8 H 2.444690 2.707617 3.138964 3.677084 2.137409 9 C 4.138852 3.882200 4.173239 4.716474 2.578390 10 H 4.872952 4.441593 4.537884 5.241751 3.143232 11 C 4.877925 4.797756 5.320300 5.523383 3.459391 12 H 4.691704 4.858254 5.448341 5.621610 3.739083 13 H 4.982113 4.819875 5.489081 5.356302 3.414738 14 H 5.920748 5.811980 6.251602 6.554818 4.445147 15 C 3.463522 2.517008 2.753397 2.777191 1.522482 16 H 3.783391 2.804959 2.598881 3.196544 2.154028 17 H 4.296601 3.464371 3.772726 3.750627 2.162550 18 H 3.741541 2.726073 3.030322 2.540250 2.163895 19 O 2.671268 2.425487 3.368994 2.705586 1.437734 20 O 3.205663 2.832228 3.824607 2.522723 2.343449 21 H 4.071495 3.584951 4.490152 3.298305 2.799067 6 7 8 9 10 6 C 0.000000 7 H 1.092698 0.000000 8 H 1.093985 1.759696 0.000000 9 C 1.486229 2.125232 2.126226 0.000000 10 H 2.216518 2.448843 3.056926 1.082342 0.000000 11 C 2.599338 3.462046 2.755182 1.483707 2.218083 12 H 2.789267 3.672970 2.497173 2.137772 3.060078 13 H 3.044767 4.030685 3.258392 2.145204 2.798160 14 H 3.492718 4.195529 3.698844 2.142609 2.456283 15 C 2.540673 2.814696 3.455099 3.024218 3.097474 16 H 2.765012 2.604982 3.765337 3.286103 3.104895 17 H 2.800865 3.242768 3.756352 2.713024 2.629530 18 H 3.491020 3.772377 4.281337 4.054156 4.155896 19 O 2.328188 3.262842 2.486962 2.928910 3.715264 20 O 3.635572 4.435307 3.824076 4.253502 4.907429 21 H 4.010913 4.848726 4.345191 4.322518 4.857381 11 12 13 14 15 11 C 0.000000 12 H 1.092869 0.000000 13 H 1.097500 1.748169 0.000000 14 H 1.089993 1.772341 1.764443 0.000000 15 C 4.029466 4.643848 3.854335 4.821003 0.000000 16 H 4.544949 5.180444 4.581187 5.233434 1.090249 17 H 3.524231 4.327725 3.239918 4.169700 1.090090 18 H 4.916996 5.492284 4.568349 5.735842 1.088930 19 O 3.159095 3.296031 2.761371 4.210175 2.437184 20 O 4.434777 4.608677 3.815123 5.433261 2.842427 21 H 4.382320 4.724095 3.596545 5.276103 2.889722 16 17 18 19 20 16 H 0.000000 17 H 1.765822 0.000000 18 H 1.762878 1.775869 0.000000 19 O 3.371484 2.647585 2.778925 0.000000 20 O 3.862936 3.142445 2.607605 1.424656 0.000000 21 H 3.970588 2.886326 2.604408 1.870629 0.961827 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.561120 -0.975160 -1.856137 2 6 0 1.721600 -1.068115 -0.782282 3 1 0 1.789574 -2.126599 -0.529774 4 1 0 2.667664 -0.592902 -0.530253 5 6 0 0.577631 -0.418096 -0.016707 6 6 0 -0.775753 -1.003926 -0.486850 7 1 0 -0.687357 -2.087972 -0.381876 8 1 0 -0.857936 -0.788677 -1.556297 9 6 0 -1.987376 -0.520092 0.225013 10 1 0 -2.283060 -1.020260 1.138176 11 6 0 -2.681297 0.733515 -0.160119 12 1 0 -2.718927 0.847338 -1.246394 13 1 0 -2.153200 1.618678 0.216850 14 1 0 -3.699234 0.768435 0.228042 15 6 0 0.760183 -0.561297 1.487992 16 1 0 0.698269 -1.612064 1.772070 17 1 0 -0.018800 -0.018037 2.023108 18 1 0 1.734592 -0.186181 1.797156 19 8 0 0.461009 0.966101 -0.387486 20 8 0 1.653089 1.663889 -0.038657 21 1 0 1.364589 2.161560 0.732189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7480081 1.4591887 1.2360910 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.3906905105 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.3772849273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000236 0.000028 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794838216 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000253 0.000012655 -0.000017419 2 6 0.000010298 -0.000019802 0.000010552 3 1 -0.000002457 -0.000017159 -0.000002286 4 1 0.000017162 -0.000008293 -0.000004069 5 6 0.000017250 0.000085346 -0.000037808 6 6 -0.000033747 -0.000038749 -0.000021249 7 1 0.000006970 -0.000007154 0.000010288 8 1 -0.000000518 0.000002194 -0.000015005 9 6 -0.000002182 -0.000000239 -0.000018366 10 1 0.000010618 0.000009224 0.000032282 11 6 0.000005617 -0.000011131 -0.000029885 12 1 0.000014743 0.000007784 -0.000002831 13 1 -0.000007278 0.000018662 0.000030814 14 1 -0.000028039 -0.000001870 0.000002585 15 6 -0.000037883 -0.000002486 0.000008001 16 1 0.000018319 -0.000012870 0.000005404 17 1 -0.000009232 0.000009090 0.000010779 18 1 0.000025108 0.000011142 0.000008402 19 8 0.000020316 -0.000033839 0.000030874 20 8 -0.000014830 -0.000037262 -0.000050659 21 1 -0.000009981 0.000034760 0.000049596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085346 RMS 0.000022873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060459 RMS 0.000014752 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.58D-07 DEPred=-6.80D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.99D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00225 0.00343 0.00359 0.00739 Eigenvalues --- 0.00807 0.00904 0.01190 0.04037 0.04445 Eigenvalues --- 0.05505 0.05556 0.05621 0.05643 0.05703 Eigenvalues --- 0.06255 0.07069 0.07257 0.07389 0.09940 Eigenvalues --- 0.13258 0.15655 0.15856 0.15883 0.15989 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16064 Eigenvalues --- 0.16112 0.16231 0.16479 0.17181 0.22002 Eigenvalues --- 0.22885 0.26826 0.27830 0.29321 0.30894 Eigenvalues --- 0.33028 0.33336 0.33670 0.33750 0.33834 Eigenvalues --- 0.34039 0.34093 0.34106 0.34208 0.34279 Eigenvalues --- 0.34396 0.34887 0.35184 0.36095 0.39479 Eigenvalues --- 0.43422 0.62021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.54678537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46297 -0.40132 -0.13437 0.08161 -0.00889 Iteration 1 RMS(Cart)= 0.00280152 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00002 -0.00011 0.00007 -0.00004 2.05929 R2 2.06038 0.00002 -0.00007 0.00004 -0.00002 2.06036 R3 2.05658 0.00001 -0.00007 0.00003 -0.00004 2.05654 R4 2.87667 0.00004 -0.00008 0.00013 0.00005 2.87671 R5 2.92504 0.00004 0.00019 0.00013 0.00032 2.92536 R6 2.87707 0.00003 -0.00012 0.00009 -0.00003 2.87704 R7 2.71692 -0.00004 -0.00019 -0.00007 -0.00026 2.71666 R8 2.06490 0.00001 -0.00010 0.00000 -0.00010 2.06480 R9 2.06733 0.00002 -0.00006 0.00008 0.00002 2.06735 R10 2.80857 0.00002 -0.00011 0.00007 -0.00003 2.80853 R11 2.04533 0.00002 -0.00010 0.00006 -0.00004 2.04529 R12 2.80380 0.00002 -0.00008 0.00005 -0.00002 2.80378 R13 2.06522 0.00000 -0.00012 0.00001 -0.00011 2.06511 R14 2.07397 0.00002 -0.00007 0.00006 -0.00001 2.07396 R15 2.05979 0.00003 -0.00007 0.00010 0.00002 2.05981 R16 2.06027 0.00001 -0.00011 0.00005 -0.00005 2.06022 R17 2.05997 0.00002 -0.00010 0.00006 -0.00004 2.05993 R18 2.05778 0.00003 -0.00011 0.00009 -0.00002 2.05776 R19 2.69221 -0.00002 0.00013 0.00003 0.00016 2.69237 R20 1.81759 0.00006 -0.00025 0.00014 -0.00011 1.81748 A1 1.89674 0.00000 -0.00001 -0.00001 -0.00002 1.89672 A2 1.89544 -0.00001 0.00003 -0.00006 -0.00003 1.89541 A3 1.92676 -0.00001 -0.00009 -0.00005 -0.00013 1.92663 A4 1.89240 -0.00001 -0.00011 0.00001 -0.00010 1.89229 A5 1.92295 0.00000 -0.00007 0.00000 -0.00007 1.92288 A6 1.92875 0.00002 0.00025 0.00010 0.00035 1.92910 A7 1.92059 -0.00002 -0.00013 -0.00011 -0.00024 1.92035 A8 1.94633 0.00001 0.00004 0.00006 0.00011 1.94644 A9 1.92023 0.00002 -0.00002 0.00019 0.00016 1.92039 A10 1.94919 0.00001 -0.00002 -0.00007 -0.00010 1.94909 A11 1.78762 0.00000 0.00004 0.00005 0.00008 1.78771 A12 1.93388 -0.00001 0.00010 -0.00012 -0.00002 1.93387 A13 1.84998 -0.00001 0.00008 -0.00013 -0.00004 1.84993 A14 1.86308 0.00000 -0.00008 0.00000 -0.00008 1.86300 A15 2.03098 0.00001 0.00002 0.00008 0.00010 2.03108 A16 1.87045 0.00000 -0.00006 0.00007 0.00001 1.87046 A17 1.92080 0.00000 0.00002 -0.00009 -0.00007 1.92073 A18 1.92083 0.00000 0.00001 0.00006 0.00007 1.92090 A19 2.06733 0.00000 0.00002 0.00000 0.00002 2.06735 A20 2.13177 0.00002 0.00010 0.00016 0.00026 2.13203 A21 2.07337 -0.00002 -0.00004 -0.00011 -0.00016 2.07321 A22 1.94133 0.00000 0.00005 0.00002 0.00007 1.94139 A23 1.94684 0.00000 -0.00001 0.00008 0.00007 1.94691 A24 1.95132 0.00000 0.00004 -0.00007 -0.00003 1.95129 A25 1.84832 0.00000 0.00000 0.00003 0.00003 1.84835 A26 1.89491 0.00000 0.00006 0.00006 0.00013 1.89504 A27 1.87676 -0.00001 -0.00015 -0.00012 -0.00027 1.87649 A28 1.91916 0.00001 -0.00003 0.00005 0.00001 1.91917 A29 1.93114 0.00001 0.00000 0.00004 0.00004 1.93119 A30 1.93424 0.00000 -0.00008 -0.00005 -0.00013 1.93411 A31 1.88791 0.00000 0.00008 0.00006 0.00014 1.88805 A32 1.88478 -0.00001 0.00012 -0.00010 0.00002 1.88480 A33 1.90541 0.00000 -0.00008 0.00000 -0.00008 1.90533 A34 1.91829 0.00002 0.00000 0.00003 0.00003 1.91831 A35 1.77081 0.00002 -0.00005 -0.00001 -0.00006 1.77075 D1 0.94579 0.00001 0.00139 0.00125 0.00264 0.94843 D2 3.11886 0.00000 0.00129 0.00112 0.00242 3.12128 D3 -1.01118 0.00000 0.00143 0.00115 0.00259 -1.00860 D4 -1.14928 0.00001 0.00151 0.00129 0.00279 -1.14648 D5 1.02380 0.00001 0.00141 0.00116 0.00257 1.02636 D6 -3.10625 0.00001 0.00155 0.00119 0.00274 -3.10352 D7 3.04298 0.00000 0.00153 0.00122 0.00275 3.04572 D8 -1.06714 0.00000 0.00143 0.00109 0.00252 -1.06462 D9 1.08600 0.00000 0.00157 0.00112 0.00269 1.08869 D10 0.94284 0.00000 0.00042 -0.00020 0.00022 0.94307 D11 -1.04705 0.00000 0.00049 -0.00022 0.00027 -1.04679 D12 3.08435 0.00000 0.00053 -0.00036 0.00017 3.08452 D13 -1.22858 0.00000 0.00048 -0.00015 0.00033 -1.22825 D14 3.06471 0.00000 0.00055 -0.00017 0.00038 3.06508 D15 0.91292 0.00000 0.00059 -0.00031 0.00028 0.91320 D16 2.98437 0.00001 0.00035 -0.00001 0.00035 2.98471 D17 0.99447 0.00001 0.00042 -0.00003 0.00039 0.99486 D18 -1.15732 0.00001 0.00046 -0.00016 0.00030 -1.15702 D19 -1.14268 0.00002 0.00128 0.00125 0.00253 -1.14015 D20 3.05605 0.00001 0.00120 0.00112 0.00232 3.05837 D21 0.93984 0.00001 0.00135 0.00113 0.00248 0.94232 D22 1.01426 0.00001 0.00111 0.00110 0.00222 1.01648 D23 -1.07019 0.00000 0.00104 0.00097 0.00201 -1.06818 D24 3.09678 0.00000 0.00119 0.00098 0.00217 3.09895 D25 2.99515 0.00000 0.00121 0.00105 0.00225 2.99740 D26 0.91070 -0.00001 0.00113 0.00092 0.00205 0.91275 D27 -1.20552 0.00000 0.00128 0.00092 0.00221 -1.20331 D28 -1.08418 -0.00001 0.00060 -0.00040 0.00021 -1.08398 D29 -3.12596 0.00000 0.00075 -0.00038 0.00037 -3.12559 D30 1.07621 0.00000 0.00071 -0.00026 0.00045 1.07666 D31 -1.50212 0.00000 -0.00239 -0.00184 -0.00423 -1.50635 D32 1.48067 0.00000 -0.00179 -0.00151 -0.00329 1.47738 D33 0.60195 0.00000 -0.00224 -0.00202 -0.00427 0.59768 D34 -2.69844 0.00000 -0.00164 -0.00168 -0.00333 -2.70177 D35 2.65954 0.00000 -0.00230 -0.00195 -0.00426 2.65528 D36 -0.64086 0.00000 -0.00170 -0.00161 -0.00332 -0.64417 D37 0.69392 -0.00002 -0.00161 -0.00268 -0.00429 0.68962 D38 -1.36547 -0.00002 -0.00164 -0.00278 -0.00442 -1.36989 D39 2.81552 -0.00001 -0.00147 -0.00263 -0.00410 2.81142 D40 -2.60701 -0.00002 -0.00101 -0.00233 -0.00334 -2.61034 D41 1.61679 -0.00002 -0.00103 -0.00243 -0.00346 1.61333 D42 -0.48540 -0.00001 -0.00086 -0.00228 -0.00315 -0.48854 D43 -1.84345 0.00000 -0.00012 -0.00007 -0.00019 -1.84364 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013812 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-3.253519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507571 -0.943504 -1.927335 2 6 0 1.696553 -1.049265 -0.859341 3 1 0 1.776133 -2.110502 -0.622310 4 1 0 2.646687 -0.572628 -0.626103 5 6 0 0.569719 -0.414997 -0.056024 6 6 0 -0.792195 -1.004978 -0.495930 7 1 0 -0.694016 -2.089391 -0.404923 8 1 0 -0.904419 -0.779078 -1.560448 9 6 0 -1.987365 -0.536909 0.253275 10 1 0 -2.257483 -1.051185 1.166498 11 6 0 -2.697311 0.717993 -0.096789 12 1 0 -2.759903 0.848359 -1.179990 13 1 0 -2.166444 1.600645 0.282150 14 1 0 -3.706461 0.740440 0.314578 15 6 0 0.793693 -0.573228 1.441539 16 1 0 0.748520 -1.627562 1.715257 17 1 0 0.024776 -0.042797 2.003375 18 1 0 1.772769 -0.192847 1.728706 19 8 0 0.434227 0.972183 -0.408237 20 8 0 1.631024 1.674138 -0.084470 21 1 0 1.360505 2.161621 0.699224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089730 0.000000 3 H 1.771187 1.090295 0.000000 4 H 1.768711 1.088272 1.767183 0.000000 5 C 2.158864 1.522291 2.156583 2.159545 0.000000 6 C 2.709543 2.515531 2.799011 3.468397 1.548032 7 H 2.911663 2.646352 2.479786 3.675566 2.126582 8 H 2.445269 2.707325 3.136583 3.677767 2.137505 9 C 4.139439 3.882225 4.172140 4.716886 2.578605 10 H 4.874324 4.442796 4.537846 5.243407 3.145214 11 C 4.877756 4.796950 5.318670 5.523059 3.458151 12 H 4.688351 4.854256 5.444400 5.617580 3.734401 13 H 4.985269 4.821594 5.489497 5.358570 3.415225 14 H 5.920132 5.811513 6.250157 6.555266 4.445007 15 C 3.463530 2.517105 2.754609 2.776460 1.522464 16 H 3.783196 2.803881 2.598738 3.193413 2.154001 17 H 4.296561 3.464528 3.773178 3.750905 2.162549 18 H 3.741718 2.727131 3.033923 2.540293 2.163779 19 O 2.670128 2.425533 3.368900 2.707191 1.437595 20 O 3.203661 2.832250 3.825419 2.524459 2.343430 21 H 4.069674 3.584947 4.491129 3.299527 2.799055 6 7 8 9 10 6 C 0.000000 7 H 1.092644 0.000000 8 H 1.093995 1.759666 0.000000 9 C 1.486212 2.125129 2.126266 0.000000 10 H 2.216500 2.447788 3.056315 1.082322 0.000000 11 C 2.599502 3.462591 2.756443 1.483694 2.217957 12 H 2.788310 3.674098 2.497223 2.137763 3.060507 13 H 3.046841 4.031932 3.263580 2.145237 2.796885 14 H 3.492328 4.195288 3.698120 2.142585 2.456669 15 C 2.540716 2.814508 3.455125 3.024496 3.100608 16 H 2.766001 2.605640 3.765950 3.288157 3.109566 17 H 2.799957 3.241159 3.755842 2.712141 2.631714 18 H 3.491074 3.772835 4.281301 4.053872 4.158817 19 O 2.328297 3.262848 2.487264 2.929004 3.717407 20 O 3.635788 4.435386 3.824298 4.253885 4.910478 21 H 4.011217 4.848846 4.345540 4.323097 4.861102 11 12 13 14 15 11 C 0.000000 12 H 1.092812 0.000000 13 H 1.097492 1.748136 0.000000 14 H 1.090005 1.772385 1.764272 0.000000 15 C 4.027507 4.639114 3.851276 4.821530 0.000000 16 H 4.545205 5.178965 4.579534 5.236047 1.090221 17 H 3.521257 4.322316 3.234960 4.169847 1.090069 18 H 4.913621 5.485412 4.563611 5.735219 1.088919 19 O 3.157237 3.288374 2.763167 4.209687 2.437044 20 O 4.432702 4.600252 3.815832 5.433210 2.842619 21 H 4.379905 4.715280 3.595555 5.276538 2.889933 16 17 18 19 20 16 H 0.000000 17 H 1.765870 0.000000 18 H 1.762860 1.775792 0.000000 19 O 3.371451 2.648340 2.777681 0.000000 20 O 3.862519 3.144359 2.606402 1.424741 0.000000 21 H 3.970486 2.888675 2.602559 1.870621 0.961768 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.562955 -0.973649 -1.855203 2 6 0 1.721864 -1.068400 -0.781293 3 1 0 1.788036 -2.127340 -0.530272 4 1 0 2.668303 -0.595002 -0.527359 5 6 0 0.577535 -0.418091 -0.016454 6 6 0 -0.775582 -1.004641 -0.487025 7 1 0 -0.686960 -2.088531 -0.381193 8 1 0 -0.857082 -0.790194 -1.556696 9 6 0 -1.987810 -0.520711 0.223709 10 1 0 -2.286215 -1.022877 1.134865 11 6 0 -2.679742 0.734473 -0.159813 12 1 0 -2.711735 0.852875 -1.245721 13 1 0 -2.153773 1.618096 0.223665 14 1 0 -3.699636 0.767823 0.223350 15 6 0 0.759293 -0.560631 1.488386 16 1 0 0.699800 -1.611479 1.772567 17 1 0 -0.021305 -0.019105 2.022864 18 1 0 1.732560 -0.183044 1.798101 19 8 0 0.460744 0.965796 -0.387801 20 8 0 1.652723 1.664004 -0.039117 21 1 0 1.363957 2.162041 0.731318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7474398 1.4598355 1.2363363 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.4024914366 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.3890848556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000166 0.000025 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794838695 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004567 0.000008781 -0.000030690 2 6 0.000005172 -0.000020389 0.000021601 3 1 0.000000482 -0.000024493 0.000002503 4 1 0.000020884 0.000021132 0.000001912 5 6 -0.000023454 0.000013089 -0.000036447 6 6 0.000015628 -0.000000188 -0.000002268 7 1 0.000004015 -0.000022656 0.000008912 8 1 -0.000000889 0.000012851 -0.000019804 9 6 -0.000013279 -0.000010552 -0.000030714 10 1 0.000017499 0.000008007 0.000049749 11 6 0.000016090 -0.000002820 -0.000024426 12 1 0.000012876 0.000007623 -0.000016791 13 1 0.000002441 0.000026054 0.000031418 14 1 -0.000036852 -0.000008857 0.000004502 15 6 -0.000025660 0.000004981 -0.000009307 16 1 0.000010913 -0.000026158 0.000016556 17 1 -0.000024609 0.000012062 0.000015101 18 1 0.000040179 -0.000001396 0.000011704 19 8 0.000039373 0.000032662 0.000020710 20 8 -0.000029293 -0.000096728 -0.000109388 21 1 -0.000026948 0.000066995 0.000095164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109388 RMS 0.000030747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118657 RMS 0.000019131 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.79D-07 DEPred=-3.25D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00149 0.00345 0.00361 0.00718 Eigenvalues --- 0.00749 0.00939 0.01203 0.04054 0.04493 Eigenvalues --- 0.05504 0.05571 0.05633 0.05652 0.05733 Eigenvalues --- 0.06278 0.07067 0.07250 0.07415 0.09950 Eigenvalues --- 0.13258 0.15737 0.15840 0.15934 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16045 0.16065 Eigenvalues --- 0.16183 0.16324 0.16698 0.17186 0.21978 Eigenvalues --- 0.22957 0.26849 0.28517 0.29338 0.30791 Eigenvalues --- 0.33033 0.33332 0.33676 0.33744 0.33837 Eigenvalues --- 0.34034 0.34106 0.34115 0.34222 0.34284 Eigenvalues --- 0.34424 0.34888 0.35247 0.35698 0.39984 Eigenvalues --- 0.43948 0.67751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.16654042D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65421 -0.49725 -0.27723 0.09201 0.02826 Iteration 1 RMS(Cart)= 0.00294469 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00003 -0.00002 0.00002 0.00001 2.05930 R2 2.06036 0.00002 0.00000 0.00000 0.00001 2.06036 R3 2.05654 0.00003 -0.00001 0.00003 0.00002 2.05655 R4 2.87671 0.00003 0.00003 0.00005 0.00008 2.87679 R5 2.92536 -0.00002 0.00025 -0.00002 0.00023 2.92559 R6 2.87704 0.00003 -0.00002 0.00008 0.00006 2.87710 R7 2.71666 0.00000 -0.00022 -0.00004 -0.00025 2.71641 R8 2.06480 0.00002 -0.00004 -0.00002 -0.00005 2.06475 R9 2.06735 0.00002 0.00000 0.00004 0.00004 2.06739 R10 2.80853 0.00002 -0.00004 0.00003 -0.00001 2.80852 R11 2.04529 0.00003 -0.00001 0.00003 0.00002 2.04531 R12 2.80378 0.00002 -0.00001 0.00003 0.00002 2.80379 R13 2.06511 0.00002 -0.00007 -0.00003 -0.00010 2.06502 R14 2.07396 0.00003 0.00002 0.00003 0.00004 2.07400 R15 2.05981 0.00004 0.00003 0.00006 0.00009 2.05990 R16 2.06022 0.00003 -0.00003 0.00002 0.00000 2.06022 R17 2.05993 0.00003 -0.00002 0.00002 0.00000 2.05993 R18 2.05776 0.00004 0.00000 0.00002 0.00003 2.05779 R19 2.69237 -0.00006 0.00012 -0.00012 -0.00001 2.69236 R20 1.81748 0.00012 -0.00005 0.00006 0.00001 1.81749 A1 1.89672 0.00000 0.00000 0.00001 0.00000 1.89673 A2 1.89541 0.00000 -0.00002 -0.00005 -0.00007 1.89534 A3 1.92663 0.00000 -0.00013 -0.00003 -0.00016 1.92647 A4 1.89229 0.00001 -0.00008 0.00004 -0.00003 1.89226 A5 1.92288 0.00000 -0.00006 0.00002 -0.00004 1.92284 A6 1.92910 -0.00001 0.00029 0.00001 0.00030 1.92939 A7 1.92035 0.00001 -0.00019 0.00005 -0.00014 1.92021 A8 1.94644 -0.00001 0.00004 0.00003 0.00007 1.94651 A9 1.92039 0.00001 0.00014 -0.00006 0.00008 1.92048 A10 1.94909 0.00000 -0.00004 -0.00004 -0.00007 1.94902 A11 1.78771 -0.00001 0.00006 -0.00009 -0.00003 1.78768 A12 1.93387 0.00000 -0.00002 0.00010 0.00008 1.93395 A13 1.84993 0.00000 0.00002 -0.00001 0.00001 1.84994 A14 1.86300 0.00000 -0.00006 -0.00002 -0.00008 1.86292 A15 2.03108 -0.00002 0.00001 0.00001 0.00002 2.03110 A16 1.87046 0.00000 0.00001 0.00005 0.00007 1.87053 A17 1.92073 0.00001 0.00001 0.00001 0.00002 1.92075 A18 1.92090 0.00000 0.00001 -0.00003 -0.00002 1.92088 A19 2.06735 0.00000 0.00001 -0.00003 -0.00002 2.06733 A20 2.13203 0.00000 0.00014 0.00010 0.00024 2.13227 A21 2.07321 0.00000 -0.00011 -0.00011 -0.00022 2.07300 A22 1.94139 0.00000 0.00006 0.00002 0.00008 1.94147 A23 1.94691 0.00000 0.00002 0.00005 0.00006 1.94697 A24 1.95129 -0.00001 -0.00001 -0.00005 -0.00006 1.95123 A25 1.84835 0.00000 0.00005 0.00004 0.00009 1.84844 A26 1.89504 0.00000 0.00008 0.00006 0.00014 1.89519 A27 1.87649 0.00000 -0.00020 -0.00011 -0.00031 1.87618 A28 1.91917 0.00001 0.00002 0.00005 0.00007 1.91925 A29 1.93119 0.00000 0.00004 0.00001 0.00005 1.93124 A30 1.93411 0.00000 -0.00012 0.00001 -0.00011 1.93400 A31 1.88805 0.00000 0.00013 -0.00001 0.00012 1.88817 A32 1.88480 -0.00002 0.00000 -0.00011 -0.00010 1.88469 A33 1.90533 0.00000 -0.00007 0.00004 -0.00003 1.90530 A34 1.91831 0.00000 0.00004 -0.00003 0.00002 1.91833 A35 1.77075 0.00002 0.00001 0.00001 0.00002 1.77077 D1 0.94843 0.00000 0.00222 0.00002 0.00224 0.95067 D2 3.12128 0.00000 0.00206 0.00003 0.00209 3.12337 D3 -1.00860 0.00001 0.00217 0.00013 0.00230 -1.00630 D4 -1.14648 0.00000 0.00235 0.00001 0.00236 -1.14412 D5 1.02636 0.00000 0.00219 0.00002 0.00221 1.02858 D6 -3.10352 0.00000 0.00230 0.00013 0.00242 -3.10109 D7 3.04572 -0.00001 0.00229 -0.00006 0.00224 3.04796 D8 -1.06462 -0.00001 0.00214 -0.00005 0.00209 -1.06253 D9 1.08869 0.00000 0.00224 0.00006 0.00230 1.09099 D10 0.94307 0.00000 0.00116 0.00008 0.00124 0.94431 D11 -1.04679 0.00000 0.00116 0.00003 0.00120 -1.04559 D12 3.08452 0.00000 0.00119 0.00008 0.00128 3.08580 D13 -1.22825 0.00000 0.00127 0.00004 0.00131 -1.22694 D14 3.06508 0.00000 0.00128 -0.00001 0.00127 3.06635 D15 0.91320 0.00000 0.00131 0.00004 0.00135 0.91455 D16 2.98471 0.00001 0.00128 -0.00001 0.00126 2.98598 D17 0.99486 0.00000 0.00128 -0.00006 0.00122 0.99608 D18 -1.15702 0.00001 0.00131 -0.00001 0.00130 -1.15572 D19 -1.14015 0.00000 0.00200 0.00009 0.00208 -1.13807 D20 3.05837 0.00000 0.00179 0.00006 0.00185 3.06023 D21 0.94232 0.00000 0.00194 0.00000 0.00193 0.94425 D22 1.01648 0.00001 0.00175 0.00015 0.00190 1.01838 D23 -1.06818 0.00001 0.00155 0.00012 0.00167 -1.06651 D24 3.09895 0.00000 0.00169 0.00005 0.00174 3.10069 D25 2.99740 0.00000 0.00180 0.00007 0.00187 2.99927 D26 0.91275 0.00000 0.00159 0.00005 0.00164 0.91439 D27 -1.20331 -0.00001 0.00174 -0.00002 0.00172 -1.20159 D28 -1.08398 0.00001 0.00030 0.00083 0.00113 -1.08284 D29 -3.12559 0.00000 0.00043 0.00084 0.00127 -3.12432 D30 1.07666 0.00000 0.00045 0.00089 0.00134 1.07800 D31 -1.50635 0.00000 -0.00174 -0.00140 -0.00315 -1.50949 D32 1.47738 0.00000 -0.00144 -0.00174 -0.00318 1.47421 D33 0.59768 0.00000 -0.00170 -0.00141 -0.00311 0.59457 D34 -2.70177 -0.00001 -0.00140 -0.00174 -0.00314 -2.70491 D35 2.65528 0.00001 -0.00168 -0.00136 -0.00303 2.65225 D36 -0.64417 0.00000 -0.00137 -0.00169 -0.00306 -0.64724 D37 0.68962 -0.00001 -0.00287 -0.00275 -0.00562 0.68400 D38 -1.36989 -0.00002 -0.00298 -0.00284 -0.00583 -1.37572 D39 2.81142 -0.00001 -0.00273 -0.00269 -0.00543 2.80599 D40 -2.61034 -0.00002 -0.00256 -0.00308 -0.00564 -2.61598 D41 1.61333 -0.00002 -0.00267 -0.00317 -0.00584 1.60748 D42 -0.48854 -0.00002 -0.00242 -0.00302 -0.00544 -0.49399 D43 -1.84364 -0.00001 -0.00007 -0.00075 -0.00082 -1.84445 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014305 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-2.818806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507711 -0.941762 -1.927413 2 6 0 1.696211 -1.049143 -0.859492 3 1 0 1.774869 -2.110771 -0.623891 4 1 0 2.646688 -0.573622 -0.625332 5 6 0 0.569335 -0.415196 -0.055904 6 6 0 -0.792448 -1.006227 -0.495238 7 1 0 -0.693992 -2.090456 -0.402689 8 1 0 -0.904502 -0.781777 -1.560101 9 6 0 -1.987889 -0.537414 0.253058 10 1 0 -2.259745 -1.052349 1.165407 11 6 0 -2.695996 0.718764 -0.096195 12 1 0 -2.752333 0.853458 -1.179158 13 1 0 -2.167640 1.600039 0.289467 14 1 0 -3.707495 0.739467 0.309575 15 6 0 0.793815 -0.572947 1.441666 16 1 0 0.751316 -1.627384 1.715406 17 1 0 0.023766 -0.044296 2.003630 18 1 0 1.772052 -0.190233 1.728649 19 8 0 0.432824 0.971655 -0.408469 20 8 0 1.629861 1.674189 -0.086868 21 1 0 1.360173 2.162513 0.696595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089734 0.000000 3 H 1.771194 1.090297 0.000000 4 H 1.768675 1.088282 1.767172 0.000000 5 C 2.158789 1.522331 2.156593 2.159802 0.000000 6 C 2.710353 2.515541 2.797800 3.468678 1.548155 7 H 2.914065 2.646899 2.478834 3.675663 2.126675 8 H 2.445257 2.706667 3.133966 3.678052 2.137565 9 C 4.139706 3.882297 4.171671 4.717222 2.578718 10 H 4.875601 4.444076 4.538717 5.244903 3.146626 11 C 4.876664 4.795790 5.317270 5.522184 3.456859 12 H 4.683020 4.848879 5.439718 5.611837 3.728895 13 H 4.988338 4.823652 5.490693 5.360915 3.416356 14 H 5.918532 5.810842 6.249122 6.555448 4.445008 15 C 3.463577 2.517223 2.755702 2.775900 1.522495 16 H 3.783166 2.803085 2.598775 3.190909 2.154079 17 H 4.296585 3.464716 3.773665 3.751179 2.162612 18 H 3.741853 2.727994 3.036926 2.540315 2.163739 19 O 2.669033 2.425530 3.368804 2.708524 1.437461 20 O 3.200895 2.831587 3.825616 2.525180 2.343332 21 H 4.067396 3.584559 4.491838 3.299856 2.799333 6 7 8 9 10 6 C 0.000000 7 H 1.092617 0.000000 8 H 1.094015 1.759704 0.000000 9 C 1.486207 2.125114 2.126261 0.000000 10 H 2.216490 2.447074 3.055861 1.082333 0.000000 11 C 2.599678 3.463189 2.757552 1.483704 2.217836 12 H 2.786992 3.675092 2.496716 2.137789 3.061328 13 H 3.049514 4.033667 3.269475 2.145307 2.794802 14 H 3.491800 4.194876 3.696843 2.142584 2.457445 15 C 2.540779 2.813903 3.455213 3.025216 3.103284 16 H 2.766946 2.605701 3.766395 3.290857 3.114427 17 H 2.799260 3.239185 3.755761 2.711905 2.633099 18 H 3.491157 3.772906 4.281325 4.054018 4.161234 19 O 2.328269 3.262863 2.487814 2.928269 3.718011 20 O 3.635790 4.435378 3.824287 4.253804 4.912355 21 H 4.011876 4.849305 4.346294 4.323870 4.864044 11 12 13 14 15 11 C 0.000000 12 H 1.092760 0.000000 13 H 1.097516 1.748173 0.000000 14 H 1.090050 1.772471 1.764126 0.000000 15 C 4.026452 4.634492 3.849629 4.823469 0.000000 16 H 4.546457 5.177706 4.579287 5.240166 1.090220 17 H 3.519749 4.317734 3.231788 4.172100 1.090069 18 H 4.911190 5.478567 4.560427 5.736162 1.088934 19 O 3.154518 3.279201 2.764850 4.208532 2.437029 20 O 4.430119 4.590242 3.816823 5.433069 2.843414 21 H 4.377834 4.705824 3.595496 5.277888 2.891129 16 17 18 19 20 16 H 0.000000 17 H 1.765948 0.000000 18 H 1.762805 1.775786 0.000000 19 O 3.371541 2.649096 2.776831 0.000000 20 O 3.862695 3.146889 2.606221 1.424737 0.000000 21 H 3.971398 2.892115 2.601959 1.870637 0.961772 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.564231 -0.969949 -1.855350 2 6 0 1.722216 -1.067298 -0.781533 3 1 0 1.787491 -2.126863 -0.532916 4 1 0 2.668821 -0.595163 -0.525829 5 6 0 0.577466 -0.418111 -0.016291 6 6 0 -0.775300 -1.005384 -0.487376 7 1 0 -0.686394 -2.089165 -0.380963 8 1 0 -0.856206 -0.791409 -1.557206 9 6 0 -1.988102 -0.521479 0.222382 10 1 0 -2.288556 -1.025170 1.132035 11 6 0 -2.678159 0.735275 -0.159415 12 1 0 -2.703441 0.858970 -1.244857 13 1 0 -2.155129 1.617296 0.231762 14 1 0 -3.700417 0.766396 0.217718 15 6 0 0.759124 -0.561549 1.488507 16 1 0 0.702276 -1.612786 1.771789 17 1 0 -0.022886 -0.022356 2.023279 18 1 0 1.731414 -0.181831 1.798741 19 8 0 0.459699 0.965783 -0.386783 20 8 0 1.651778 1.664324 -0.039127 21 1 0 1.363496 2.162456 0.731434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7467970 1.4605963 1.2366859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.4188783181 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4054711852 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 0.000101 -0.000068 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794839127 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004897 0.000000730 -0.000028784 2 6 0.000000312 -0.000022212 0.000022212 3 1 0.000001879 -0.000021400 0.000005032 4 1 0.000005109 0.000029903 0.000007073 5 6 -0.000043469 -0.000058983 -0.000034240 6 6 0.000050719 0.000025956 0.000002389 7 1 -0.000000901 -0.000025150 0.000006117 8 1 -0.000000433 0.000014810 -0.000014846 9 6 -0.000018842 -0.000017690 -0.000024547 10 1 0.000020827 0.000010985 0.000050929 11 6 0.000019894 0.000005837 -0.000018475 12 1 0.000011565 0.000004889 -0.000016018 13 1 0.000001960 0.000017475 0.000026434 14 1 -0.000032043 -0.000014162 0.000002041 15 6 -0.000009655 0.000020307 -0.000027219 16 1 0.000000370 -0.000025533 0.000014477 17 1 -0.000026371 0.000010733 0.000011624 18 1 0.000037935 -0.000003922 0.000010689 19 8 0.000036142 0.000075985 0.000007929 20 8 -0.000020209 -0.000089412 -0.000092904 21 1 -0.000029891 0.000060852 0.000090085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092904 RMS 0.000031762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112180 RMS 0.000019170 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.32D-07 DEPred=-2.82D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00123 0.00346 0.00369 0.00694 Eigenvalues --- 0.00750 0.00925 0.01289 0.04080 0.04514 Eigenvalues --- 0.05506 0.05577 0.05636 0.05669 0.05719 Eigenvalues --- 0.06367 0.07071 0.07250 0.07464 0.09959 Eigenvalues --- 0.13265 0.15716 0.15861 0.15979 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16050 0.16113 Eigenvalues --- 0.16149 0.16368 0.16851 0.17325 0.21966 Eigenvalues --- 0.22960 0.26756 0.28906 0.29347 0.31198 Eigenvalues --- 0.33040 0.33338 0.33674 0.33738 0.33836 Eigenvalues --- 0.34032 0.34104 0.34119 0.34223 0.34284 Eigenvalues --- 0.34427 0.34840 0.35407 0.35504 0.40253 Eigenvalues --- 0.43978 0.60892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.40024641D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67091 -0.23913 -0.65686 0.14037 0.08471 Iteration 1 RMS(Cart)= 0.00345558 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00003 0.00005 -0.00001 0.00005 2.05935 R2 2.06036 0.00002 0.00004 -0.00001 0.00004 2.06040 R3 2.05655 0.00002 0.00004 -0.00001 0.00003 2.05659 R4 2.87679 0.00000 0.00012 -0.00003 0.00009 2.87688 R5 2.92559 -0.00006 0.00020 -0.00007 0.00014 2.92572 R6 2.87710 0.00001 0.00011 -0.00004 0.00007 2.87716 R7 2.71641 0.00005 -0.00021 0.00002 -0.00019 2.71622 R8 2.06475 0.00003 0.00001 -0.00002 -0.00001 2.06474 R9 2.06739 0.00002 0.00005 0.00000 0.00005 2.06744 R10 2.80852 0.00001 0.00004 -0.00002 0.00002 2.80855 R11 2.04531 0.00003 0.00006 0.00001 0.00008 2.04539 R12 2.80379 0.00001 0.00005 -0.00001 0.00004 2.80384 R13 2.06502 0.00002 -0.00004 -0.00006 -0.00011 2.06491 R14 2.07400 0.00002 0.00008 0.00001 0.00009 2.07409 R15 2.05990 0.00003 0.00012 0.00003 0.00015 2.06004 R16 2.06022 0.00003 0.00004 0.00000 0.00004 2.06025 R17 2.05993 0.00003 0.00004 -0.00001 0.00003 2.05997 R18 2.05779 0.00004 0.00009 0.00000 0.00009 2.05787 R19 2.69236 -0.00006 -0.00003 -0.00006 -0.00009 2.69227 R20 1.81749 0.00011 0.00012 -0.00002 0.00010 1.81759 A1 1.89673 0.00000 0.00000 0.00001 0.00001 1.89674 A2 1.89534 0.00001 -0.00008 0.00001 -0.00007 1.89527 A3 1.92647 0.00000 -0.00014 0.00000 -0.00014 1.92633 A4 1.89226 0.00001 -0.00001 0.00003 0.00002 1.89228 A5 1.92284 0.00001 -0.00002 0.00001 -0.00002 1.92282 A6 1.92939 -0.00003 0.00025 -0.00005 0.00020 1.92959 A7 1.92021 0.00001 -0.00014 0.00006 -0.00009 1.92012 A8 1.94651 -0.00001 0.00005 -0.00003 0.00002 1.94653 A9 1.92048 0.00001 0.00017 0.00002 0.00019 1.92067 A10 1.94902 0.00000 -0.00007 -0.00002 -0.00009 1.94893 A11 1.78768 0.00000 0.00000 0.00003 0.00004 1.78772 A12 1.93395 0.00000 -0.00001 -0.00006 -0.00007 1.93388 A13 1.84994 0.00001 -0.00006 0.00010 0.00004 1.84998 A14 1.86292 0.00001 -0.00001 -0.00004 -0.00005 1.86287 A15 2.03110 -0.00002 0.00000 -0.00006 -0.00006 2.03104 A16 1.87053 0.00000 0.00009 0.00003 0.00011 1.87064 A17 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A18 1.92088 0.00001 -0.00001 0.00000 -0.00001 1.92087 A19 2.06733 0.00000 -0.00003 -0.00003 -0.00006 2.06727 A20 2.13227 0.00000 0.00019 0.00007 0.00026 2.13253 A21 2.07300 0.00000 -0.00019 -0.00012 -0.00031 2.07268 A22 1.94147 0.00000 0.00007 0.00003 0.00010 1.94157 A23 1.94697 0.00000 0.00004 0.00002 0.00006 1.94703 A24 1.95123 -0.00001 -0.00007 -0.00006 -0.00013 1.95110 A25 1.84844 0.00001 0.00010 0.00007 0.00017 1.84861 A26 1.89519 0.00001 0.00010 0.00008 0.00018 1.89537 A27 1.87618 0.00000 -0.00024 -0.00013 -0.00038 1.87580 A28 1.91925 0.00001 0.00008 0.00000 0.00008 1.91933 A29 1.93124 -0.00001 0.00006 -0.00003 0.00003 1.93127 A30 1.93400 0.00001 -0.00011 0.00002 -0.00009 1.93391 A31 1.88817 0.00000 0.00013 -0.00002 0.00011 1.88828 A32 1.88469 -0.00001 -0.00015 0.00000 -0.00015 1.88455 A33 1.90530 0.00001 -0.00003 0.00003 0.00000 1.90530 A34 1.91833 -0.00001 0.00004 -0.00003 0.00001 1.91835 A35 1.77077 0.00001 0.00005 0.00004 0.00009 1.77086 D1 0.95067 0.00000 0.00225 -0.00036 0.00189 0.95256 D2 3.12337 0.00000 0.00209 -0.00037 0.00173 3.12510 D3 -1.00630 0.00000 0.00224 -0.00045 0.00179 -1.00451 D4 -1.14412 0.00000 0.00236 -0.00038 0.00198 -1.14214 D5 1.02858 0.00000 0.00220 -0.00038 0.00181 1.03039 D6 -3.10109 -0.00001 0.00234 -0.00046 0.00188 -3.09922 D7 3.04796 0.00000 0.00222 -0.00039 0.00183 3.04980 D8 -1.06253 -0.00001 0.00206 -0.00039 0.00167 -1.06086 D9 1.09099 -0.00001 0.00220 -0.00047 0.00173 1.09272 D10 0.94431 0.00000 0.00127 -0.00044 0.00083 0.94514 D11 -1.04559 -0.00001 0.00120 -0.00050 0.00071 -1.04488 D12 3.08580 -0.00001 0.00122 -0.00042 0.00080 3.08659 D13 -1.22694 0.00000 0.00136 -0.00043 0.00093 -1.22600 D14 3.06635 -0.00001 0.00130 -0.00049 0.00081 3.06716 D15 0.91455 0.00000 0.00131 -0.00041 0.00090 0.91545 D16 2.98598 0.00001 0.00140 -0.00037 0.00103 2.98701 D17 0.99608 0.00000 0.00134 -0.00043 0.00091 0.99699 D18 -1.15572 0.00000 0.00135 -0.00036 0.00100 -1.15473 D19 -1.13807 0.00000 0.00199 -0.00018 0.00180 -1.13626 D20 3.06023 0.00000 0.00173 -0.00014 0.00159 3.06182 D21 0.94425 -0.00001 0.00180 -0.00017 0.00162 0.94587 D22 1.01838 0.00000 0.00179 -0.00015 0.00164 1.02001 D23 -1.06651 0.00001 0.00153 -0.00010 0.00142 -1.06509 D24 3.10069 0.00000 0.00159 -0.00014 0.00146 3.10215 D25 2.99927 -0.00001 0.00175 -0.00015 0.00160 3.00087 D26 0.91439 0.00000 0.00149 -0.00011 0.00138 0.91577 D27 -1.20159 -0.00001 0.00155 -0.00014 0.00141 -1.20018 D28 -1.08284 0.00000 0.00070 -0.00032 0.00039 -1.08246 D29 -3.12432 -0.00001 0.00079 -0.00041 0.00038 -3.12393 D30 1.07800 -0.00001 0.00087 -0.00038 0.00049 1.07849 D31 -1.50949 0.00001 -0.00116 -0.00122 -0.00237 -1.51187 D32 1.47421 0.00000 -0.00137 -0.00186 -0.00324 1.47097 D33 0.59457 0.00000 -0.00124 -0.00114 -0.00238 0.59219 D34 -2.70491 0.00000 -0.00146 -0.00179 -0.00324 -2.70816 D35 2.65225 0.00001 -0.00114 -0.00112 -0.00226 2.64999 D36 -0.64724 0.00000 -0.00135 -0.00177 -0.00312 -0.65036 D37 0.68400 -0.00001 -0.00462 -0.00306 -0.00768 0.67632 D38 -1.37572 -0.00001 -0.00482 -0.00318 -0.00800 -1.38372 D39 2.80599 -0.00001 -0.00449 -0.00298 -0.00747 2.79852 D40 -2.61598 -0.00002 -0.00482 -0.00371 -0.00853 -2.62451 D41 1.60748 -0.00002 -0.00502 -0.00382 -0.00884 1.59864 D42 -0.49399 -0.00002 -0.00469 -0.00362 -0.00832 -0.50230 D43 -1.84445 -0.00001 -0.00059 0.00002 -0.00056 -1.84502 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018007 0.001800 NO RMS Displacement 0.003456 0.001200 NO Predicted change in Energy=-2.964044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507850 -0.941088 -1.927622 2 6 0 1.695913 -1.049441 -0.859696 3 1 0 1.773813 -2.111321 -0.624896 4 1 0 2.646641 -0.574695 -0.624903 5 6 0 0.568956 -0.415461 -0.056157 6 6 0 -0.792690 -1.007509 -0.494796 7 1 0 -0.693976 -2.091580 -0.400758 8 1 0 -0.904741 -0.784417 -1.559975 9 6 0 -1.988275 -0.537983 0.252845 10 1 0 -2.261276 -1.053224 1.164727 11 6 0 -2.694552 0.719561 -0.095295 12 1 0 -2.742991 0.859791 -1.177880 13 1 0 -2.169808 1.599231 0.298996 14 1 0 -3.709025 0.737593 0.303323 15 6 0 0.793831 -0.572317 1.441483 16 1 0 0.753619 -1.626766 1.715609 17 1 0 0.022795 -0.044984 2.003367 18 1 0 1.771388 -0.187557 1.728219 19 8 0 0.431598 0.971059 -0.409292 20 8 0 1.628491 1.674279 -0.088871 21 1 0 1.359021 2.163337 0.694274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089759 0.000000 3 H 1.771236 1.090316 0.000000 4 H 1.768662 1.088299 1.767215 0.000000 5 C 2.158747 1.522379 2.156637 2.160000 0.000000 6 C 2.711067 2.515563 2.796831 3.468898 1.548226 7 H 2.915988 2.647310 2.478025 3.675718 2.126764 8 H 2.445466 2.706294 3.132043 3.678404 2.137611 9 C 4.140026 3.882342 4.171225 4.717439 2.578745 10 H 4.876629 4.444958 4.539192 5.245895 3.147620 11 C 4.875999 4.794774 5.316075 5.521225 3.455474 12 H 4.677064 4.842549 5.434595 5.604611 3.722033 13 H 4.993618 4.827197 5.493079 5.364487 3.418472 14 H 5.916999 5.810289 6.248153 6.555776 4.445209 15 C 3.463623 2.517305 2.756595 2.775403 1.522530 16 H 3.783141 2.802396 2.598760 3.188791 2.154185 17 H 4.296634 3.464879 3.774066 3.751395 2.162679 18 H 3.741983 2.728708 3.039412 2.540301 2.163742 19 O 2.668324 2.425650 3.368842 2.709660 1.437363 20 O 3.199329 2.831495 3.826122 2.526231 2.343224 21 H 4.066195 3.584726 4.492767 3.300759 2.799562 6 7 8 9 10 6 C 0.000000 7 H 1.092611 0.000000 8 H 1.094044 1.759796 0.000000 9 C 1.486218 2.125105 2.126286 0.000000 10 H 2.216495 2.446499 3.055559 1.082373 0.000000 11 C 2.599895 3.463832 2.758743 1.483728 2.217691 12 H 2.785155 3.676000 2.495713 2.137837 3.062595 13 H 3.053138 4.036066 3.276881 2.145407 2.791662 14 H 3.491044 4.194100 3.694916 2.142575 2.458662 15 C 2.540790 2.813465 3.455269 3.025583 3.105084 16 H 2.767750 2.605877 3.766850 3.292887 3.118014 17 H 2.798622 3.237613 3.755594 2.711416 2.633790 18 H 3.491219 3.773045 4.281370 4.053960 4.162846 19 O 2.328288 3.262936 2.488287 2.927698 3.718444 20 O 3.635778 4.435406 3.824473 4.253454 4.913357 21 H 4.012232 4.849558 4.346896 4.323931 4.865608 11 12 13 14 15 11 C 0.000000 12 H 1.092704 0.000000 13 H 1.097561 1.748277 0.000000 14 H 1.090127 1.772602 1.763981 0.000000 15 C 4.024855 4.628295 3.847604 4.825659 0.000000 16 H 4.546923 5.175087 4.578239 5.244038 1.090240 17 H 3.517512 4.311441 3.227357 4.174812 1.090087 18 H 4.908430 5.470098 4.557227 5.737696 1.088979 19 O 3.151929 3.268199 2.768318 4.207979 2.436923 20 O 4.427215 4.578120 3.818789 5.433256 2.843561 21 H 4.374856 4.693687 3.595427 5.279269 2.891637 16 17 18 19 20 16 H 0.000000 17 H 1.766052 0.000000 18 H 1.762763 1.775840 0.000000 19 O 3.371587 2.649601 2.776037 0.000000 20 O 3.862441 3.148267 2.605508 1.424690 0.000000 21 H 3.971714 2.894115 2.601113 1.870694 0.961825 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.565730 -0.968138 -1.854897 2 6 0 1.722756 -1.066855 -0.781039 3 1 0 1.787354 -2.126764 -0.533630 4 1 0 2.669380 -0.595429 -0.524029 5 6 0 0.577434 -0.418139 -0.016159 6 6 0 -0.774885 -1.006468 -0.487441 7 1 0 -0.685628 -2.090106 -0.379920 8 1 0 -0.855294 -0.793443 -1.557528 9 6 0 -1.988244 -0.522348 0.221242 10 1 0 -2.290197 -1.026757 1.130047 11 6 0 -2.676523 0.735804 -0.159248 12 1 0 -2.693369 0.865420 -1.244106 13 1 0 -2.157705 1.616263 0.241079 14 1 0 -3.701760 0.763874 0.210182 15 6 0 0.758768 -0.561252 1.488745 16 1 0 0.704235 -1.612631 1.772031 17 1 0 -0.024594 -0.023719 2.023247 18 1 0 1.730176 -0.179441 1.799327 19 8 0 0.458779 0.965550 -0.386748 20 8 0 1.650459 1.664834 -0.039413 21 1 0 1.361938 2.163339 0.730884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7460261 1.4614956 1.2370976 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.4383992600 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4249902739 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000138 -0.000111 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794839605 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002580 -0.000009353 -0.000014693 2 6 -0.000008436 -0.000004224 0.000008805 3 1 0.000003462 -0.000005309 0.000006108 4 1 -0.000008828 0.000032011 0.000010175 5 6 -0.000047383 -0.000118780 0.000003975 6 6 0.000064152 0.000044400 0.000007742 7 1 -0.000003585 -0.000014591 -0.000002738 8 1 -0.000000211 0.000010952 -0.000003357 9 6 -0.000020740 -0.000019059 -0.000019571 10 1 0.000022960 0.000016849 0.000035612 11 6 0.000019485 0.000009701 -0.000014175 12 1 0.000010002 0.000000449 -0.000002830 13 1 -0.000003375 0.000002777 0.000017601 14 1 -0.000016585 -0.000013418 -0.000002811 15 6 0.000019340 0.000017424 -0.000026340 16 1 -0.000013937 -0.000012493 0.000008269 17 1 -0.000016796 0.000003871 0.000005844 18 1 0.000012969 -0.000011122 0.000003456 19 8 0.000014599 0.000090886 -0.000016623 20 8 -0.000000950 -0.000049435 -0.000050210 21 1 -0.000023564 0.000028465 0.000045760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118780 RMS 0.000027909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083621 RMS 0.000016477 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.78D-07 DEPred=-2.96D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00117 0.00346 0.00366 0.00611 Eigenvalues --- 0.00760 0.00918 0.01275 0.04091 0.04534 Eigenvalues --- 0.05512 0.05571 0.05633 0.05660 0.05735 Eigenvalues --- 0.06372 0.07070 0.07237 0.07492 0.09964 Eigenvalues --- 0.13274 0.15664 0.15856 0.15976 0.15998 Eigenvalues --- 0.16001 0.16002 0.16007 0.16047 0.16068 Eigenvalues --- 0.16200 0.16305 0.17044 0.17634 0.21958 Eigenvalues --- 0.22961 0.26811 0.28662 0.29355 0.31586 Eigenvalues --- 0.33039 0.33363 0.33660 0.33738 0.33835 Eigenvalues --- 0.34029 0.34085 0.34116 0.34207 0.34285 Eigenvalues --- 0.34449 0.34884 0.35407 0.36382 0.39973 Eigenvalues --- 0.44206 0.55345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.95613273D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.84411 -2.21742 -0.43860 0.93695 -0.12504 Iteration 1 RMS(Cart)= 0.00548514 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 0.00010 -0.00002 0.00008 2.05942 R2 2.06040 0.00001 0.00007 -0.00003 0.00004 2.06044 R3 2.05659 0.00001 0.00007 -0.00003 0.00005 2.05664 R4 2.87688 -0.00002 0.00008 -0.00003 0.00005 2.87693 R5 2.92572 -0.00008 -0.00005 -0.00004 -0.00009 2.92563 R6 2.87716 -0.00001 0.00010 0.00000 0.00009 2.87726 R7 2.71622 0.00007 -0.00007 0.00005 -0.00002 2.71620 R8 2.06474 0.00001 0.00006 -0.00006 0.00000 2.06473 R9 2.06744 0.00001 0.00006 0.00000 0.00007 2.06751 R10 2.80855 0.00000 0.00004 -0.00001 0.00003 2.80858 R11 2.04539 0.00002 0.00014 -0.00001 0.00013 2.04551 R12 2.80384 0.00000 0.00008 -0.00003 0.00005 2.80389 R13 2.06491 0.00000 -0.00009 -0.00010 -0.00019 2.06472 R14 2.07409 0.00001 0.00014 -0.00001 0.00013 2.07422 R15 2.06004 0.00001 0.00021 0.00003 0.00023 2.06027 R16 2.06025 0.00001 0.00009 -0.00003 0.00006 2.06032 R17 2.05997 0.00002 0.00008 -0.00001 0.00007 2.06003 R18 2.05787 0.00001 0.00014 -0.00006 0.00009 2.05796 R19 2.69227 -0.00003 -0.00025 0.00007 -0.00018 2.69209 R20 1.81759 0.00006 0.00022 -0.00006 0.00016 1.81775 A1 1.89674 0.00000 0.00003 -0.00002 0.00002 1.89675 A2 1.89527 0.00001 -0.00008 0.00003 -0.00005 1.89522 A3 1.92633 0.00001 -0.00011 0.00008 -0.00003 1.92630 A4 1.89228 0.00002 0.00011 -0.00003 0.00009 1.89237 A5 1.92282 0.00001 0.00003 -0.00001 0.00002 1.92284 A6 1.92959 -0.00005 0.00002 -0.00006 -0.00004 1.92955 A7 1.92012 0.00002 0.00006 -0.00001 0.00005 1.92017 A8 1.94653 -0.00001 -0.00007 0.00008 0.00001 1.94654 A9 1.92067 -0.00001 0.00018 -0.00009 0.00009 1.92075 A10 1.94893 -0.00001 -0.00006 0.00001 -0.00005 1.94888 A11 1.78772 0.00000 0.00002 -0.00011 -0.00009 1.78762 A12 1.93388 0.00001 -0.00012 0.00011 -0.00001 1.93387 A13 1.84998 0.00001 0.00014 0.00000 0.00014 1.85012 A14 1.86287 0.00001 -0.00004 -0.00003 -0.00007 1.86280 A15 2.03104 -0.00002 -0.00018 0.00003 -0.00016 2.03089 A16 1.87064 0.00000 0.00016 -0.00004 0.00013 1.87077 A17 1.92073 0.00000 0.00001 -0.00001 0.00000 1.92073 A18 1.92087 0.00001 -0.00006 0.00004 -0.00002 1.92085 A19 2.06727 0.00000 -0.00011 -0.00002 -0.00013 2.06714 A20 2.13253 0.00000 0.00020 0.00013 0.00033 2.13286 A21 2.07268 0.00000 -0.00038 -0.00015 -0.00054 2.07214 A22 1.94157 0.00000 0.00011 0.00003 0.00013 1.94171 A23 1.94703 0.00000 0.00004 0.00004 0.00008 1.94712 A24 1.95110 -0.00001 -0.00018 -0.00004 -0.00023 1.95087 A25 1.84861 0.00001 0.00025 0.00008 0.00033 1.84894 A26 1.89537 0.00001 0.00019 0.00009 0.00028 1.89565 A27 1.87580 0.00000 -0.00040 -0.00019 -0.00059 1.87521 A28 1.91933 0.00000 0.00010 -0.00005 0.00005 1.91938 A29 1.93127 -0.00001 0.00000 0.00003 0.00003 1.93130 A30 1.93391 0.00001 -0.00003 0.00002 -0.00001 1.93391 A31 1.88828 -0.00001 0.00006 -0.00006 0.00000 1.88829 A32 1.88455 0.00000 -0.00022 0.00008 -0.00014 1.88441 A33 1.90530 0.00001 0.00007 -0.00002 0.00005 1.90535 A34 1.91835 -0.00001 0.00000 0.00002 0.00002 1.91836 A35 1.77086 -0.00001 0.00019 -0.00015 0.00004 1.77090 D1 0.95256 0.00000 0.00071 -0.00061 0.00010 0.95266 D2 3.12510 0.00000 0.00063 -0.00055 0.00008 3.12518 D3 -1.00451 0.00000 0.00056 -0.00042 0.00014 -1.00437 D4 -1.14214 -0.00001 0.00072 -0.00064 0.00009 -1.14206 D5 1.03039 -0.00001 0.00065 -0.00058 0.00007 1.03046 D6 -3.09922 -0.00001 0.00057 -0.00044 0.00013 -3.09909 D7 3.04980 -0.00001 0.00055 -0.00056 -0.00001 3.04979 D8 -1.06086 -0.00001 0.00047 -0.00050 -0.00003 -1.06088 D9 1.09272 -0.00001 0.00040 -0.00037 0.00003 1.09275 D10 0.94514 0.00000 0.00097 -0.00096 0.00002 0.94515 D11 -1.04488 0.00000 0.00074 -0.00090 -0.00016 -1.04504 D12 3.08659 0.00000 0.00098 -0.00095 0.00002 3.08662 D13 -1.22600 0.00000 0.00106 -0.00106 0.00000 -1.22601 D14 3.06716 0.00000 0.00082 -0.00100 -0.00018 3.06698 D15 0.91545 0.00000 0.00106 -0.00105 0.00001 0.91546 D16 2.98701 0.00000 0.00122 -0.00113 0.00009 2.98710 D17 0.99699 -0.00001 0.00098 -0.00107 -0.00009 0.99690 D18 -1.15473 -0.00001 0.00122 -0.00112 0.00010 -1.15463 D19 -1.13626 -0.00002 0.00074 -0.00047 0.00027 -1.13600 D20 3.06182 -0.00001 0.00059 -0.00038 0.00021 3.06203 D21 0.94587 -0.00001 0.00051 -0.00039 0.00012 0.94599 D22 1.02001 0.00000 0.00073 -0.00042 0.00031 1.02032 D23 -1.06509 0.00001 0.00058 -0.00033 0.00025 -1.06484 D24 3.10215 0.00000 0.00050 -0.00034 0.00016 3.10231 D25 3.00087 -0.00001 0.00064 -0.00049 0.00016 3.00103 D26 0.91577 0.00000 0.00050 -0.00040 0.00010 0.91586 D27 -1.20018 -0.00001 0.00042 -0.00041 0.00001 -1.20017 D28 -1.08246 0.00000 0.00018 -0.00001 0.00017 -1.08229 D29 -3.12393 -0.00001 0.00002 0.00010 0.00012 -3.12381 D30 1.07849 0.00000 0.00014 0.00010 0.00024 1.07873 D31 -1.51187 0.00001 -0.00075 -0.00143 -0.00218 -1.51405 D32 1.47097 0.00000 -0.00293 -0.00181 -0.00474 1.46623 D33 0.59219 0.00001 -0.00069 -0.00142 -0.00211 0.59009 D34 -2.70816 0.00000 -0.00286 -0.00180 -0.00466 -2.71282 D35 2.64999 0.00001 -0.00052 -0.00145 -0.00196 2.64803 D36 -0.65036 0.00000 -0.00269 -0.00183 -0.00452 -0.65488 D37 0.67632 0.00000 -0.00898 -0.00335 -0.01233 0.66399 D38 -1.38372 -0.00001 -0.00939 -0.00349 -0.01288 -1.39660 D39 2.79852 -0.00001 -0.00878 -0.00324 -0.01203 2.78649 D40 -2.62451 -0.00001 -0.01114 -0.00372 -0.01486 -2.63936 D41 1.59864 -0.00002 -0.01155 -0.00386 -0.01541 1.58323 D42 -0.50230 -0.00002 -0.01094 -0.00361 -0.01456 -0.51686 D43 -1.84502 0.00000 -0.00057 -0.00013 -0.00070 -1.84571 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.031026 0.001800 NO RMS Displacement 0.005485 0.001200 NO Predicted change in Energy=-2.116536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507714 -0.942993 -1.927783 2 6 0 1.695743 -1.050205 -0.859693 3 1 0 1.774158 -2.111833 -0.623819 4 1 0 2.646199 -0.574652 -0.625313 5 6 0 0.568367 -0.415959 -0.056904 6 6 0 -0.792923 -1.009148 -0.494938 7 1 0 -0.693816 -2.093083 -0.399759 8 1 0 -0.905062 -0.787075 -1.560358 9 6 0 -1.988655 -0.539252 0.252272 10 1 0 -2.262487 -1.055000 1.163696 11 6 0 -2.692262 0.720572 -0.093134 12 1 0 -2.728246 0.870328 -1.174825 13 1 0 -2.173521 1.597377 0.315414 14 1 0 -3.711336 0.733958 0.294103 15 6 0 0.793193 -0.571103 1.440971 16 1 0 0.753792 -1.625319 1.716241 17 1 0 0.021697 -0.043747 2.002272 18 1 0 1.770511 -0.185387 1.727412 19 8 0 0.430161 0.970096 -0.411493 20 8 0 1.626599 1.674320 -0.092005 21 1 0 1.356758 2.164613 0.690346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089800 0.000000 3 H 1.771299 1.090339 0.000000 4 H 1.768686 1.088325 1.767310 0.000000 5 C 2.158779 1.522405 2.156690 2.160014 0.000000 6 C 2.711153 2.515590 2.796860 3.468912 1.548178 7 H 2.916213 2.647476 2.478195 3.675896 2.126828 8 H 2.445567 2.706355 3.132141 3.678436 2.137544 9 C 4.140077 3.882310 4.171247 4.717338 2.578594 10 H 4.876905 4.445415 4.539450 5.246570 3.148328 11 C 4.875775 4.793523 5.315360 5.519057 3.453218 12 H 4.668879 4.833160 5.428492 5.592369 3.711056 13 H 5.003689 4.833402 5.497687 5.369579 3.422001 14 H 5.915016 5.809560 6.247539 6.555611 4.445376 15 C 3.463718 2.517378 2.756719 2.775460 1.522579 16 H 3.783236 2.802403 2.598792 3.188727 2.154292 17 H 4.296768 3.465001 3.774182 3.751543 2.162774 18 H 3.742122 2.728848 3.039653 2.540408 2.163815 19 O 2.668364 2.425737 3.368931 2.709759 1.437353 20 O 3.199147 2.831460 3.826167 2.526238 2.343151 21 H 4.066276 3.585050 4.493244 3.301089 2.799874 6 7 8 9 10 6 C 0.000000 7 H 1.092610 0.000000 8 H 1.094080 1.759906 0.000000 9 C 1.486236 2.125122 2.126316 0.000000 10 H 2.216481 2.445964 3.055300 1.082439 0.000000 11 C 2.600167 3.464745 2.760405 1.483753 2.217427 12 H 2.782112 3.677150 2.493917 2.137876 3.064719 13 H 3.058871 4.039863 3.288332 2.145540 2.786144 14 H 3.489719 4.192735 3.691577 2.142532 2.460838 15 C 2.540747 2.813523 3.455242 3.025343 3.106158 16 H 2.767906 2.606113 3.767034 3.292986 3.119056 17 H 2.798511 3.237513 3.755496 2.711003 2.635022 18 H 3.491219 3.773204 4.281372 4.053712 4.164022 19 O 2.328155 3.262902 2.488044 2.927351 3.719219 20 O 3.635580 4.435354 3.824112 4.253056 4.914363 21 H 4.012329 4.849862 4.346718 4.323723 4.867125 11 12 13 14 15 11 C 0.000000 12 H 1.092601 0.000000 13 H 1.097629 1.748466 0.000000 14 H 1.090249 1.772798 1.763752 0.000000 15 C 4.021231 4.617428 3.843251 4.827968 0.000000 16 H 4.544483 5.168278 4.573537 5.246525 1.090274 17 H 3.512902 4.300193 3.218347 4.178301 1.090123 18 H 4.904232 5.456769 4.552733 5.740228 1.089025 19 O 3.148514 3.250871 2.775074 4.207805 2.436947 20 O 4.422917 4.558901 3.822672 5.433867 2.843678 21 H 4.369629 4.673467 3.595164 5.281038 2.892263 16 17 18 19 20 16 H 0.000000 17 H 1.766110 0.000000 18 H 1.762738 1.775939 0.000000 19 O 3.371671 2.649714 2.776075 0.000000 20 O 3.862533 3.148565 2.605667 1.424594 0.000000 21 H 3.972356 2.894891 2.601768 1.870696 0.961911 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.567922 -0.968820 -1.853282 2 6 0 1.723881 -1.066747 -0.779154 3 1 0 1.788931 -2.126470 -0.530974 4 1 0 2.669904 -0.594419 -0.521475 5 6 0 0.577284 -0.418268 -0.015933 6 6 0 -0.774123 -1.007835 -0.488126 7 1 0 -0.684396 -2.091348 -0.379753 8 1 0 -0.853610 -0.795465 -1.558450 9 6 0 -1.988405 -0.523840 0.219098 10 1 0 -2.291971 -1.029140 1.126951 11 6 0 -2.673958 0.736601 -0.158828 12 1 0 -2.677283 0.876063 -1.242487 13 1 0 -2.162145 1.614328 0.256422 14 1 0 -3.703856 0.759605 0.198137 15 6 0 0.757124 -0.560166 1.489314 16 1 0 0.703300 -1.611418 1.773337 17 1 0 -0.027312 -0.022960 2.022643 18 1 0 1.727927 -0.177320 1.800674 19 8 0 0.457911 0.965055 -0.387620 20 8 0 1.648689 1.665449 -0.039820 21 1 0 1.358974 2.164852 0.729553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7450498 1.4629018 1.2377802 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.4746083784 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4611948651 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000321 -0.000131 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794840380 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000439 -0.000015252 0.000010437 2 6 -0.000011292 0.000015295 -0.000005638 3 1 0.000004775 0.000012712 0.000004798 4 1 -0.000020107 0.000017212 0.000008331 5 6 -0.000030248 -0.000124409 0.000033855 6 6 0.000036308 0.000034569 0.000005134 7 1 -0.000007333 -0.000000181 -0.000011541 8 1 0.000000960 0.000001871 0.000013290 9 6 -0.000011503 -0.000014546 -0.000007375 10 1 0.000018384 0.000018835 0.000008152 11 6 0.000011929 0.000008437 -0.000010580 12 1 0.000005363 -0.000003866 0.000014510 13 1 -0.000012877 -0.000013856 0.000005198 14 1 0.000004997 -0.000006038 -0.000006972 15 6 0.000043334 0.000013694 -0.000022509 16 1 -0.000023305 0.000006628 -0.000003923 17 1 0.000002352 -0.000005238 -0.000005980 18 1 -0.000017021 -0.000009418 -0.000004027 19 8 -0.000016490 0.000058880 -0.000035456 20 8 0.000020553 0.000023545 0.000034608 21 1 0.000000782 -0.000018876 -0.000024311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124409 RMS 0.000023953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066800 RMS 0.000014283 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.75D-07 DEPred=-2.12D-07 R= 3.66D+00 Trust test= 3.66D+00 RLast= 3.48D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00116 0.00345 0.00352 0.00418 Eigenvalues --- 0.00749 0.00921 0.01269 0.04093 0.04524 Eigenvalues --- 0.05514 0.05557 0.05623 0.05646 0.05776 Eigenvalues --- 0.06366 0.07067 0.07231 0.07571 0.09967 Eigenvalues --- 0.13275 0.15679 0.15838 0.15920 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16043 0.16086 Eigenvalues --- 0.16254 0.16299 0.16883 0.17437 0.21953 Eigenvalues --- 0.22998 0.27461 0.27871 0.29357 0.31243 Eigenvalues --- 0.33035 0.33364 0.33661 0.33735 0.33836 Eigenvalues --- 0.34029 0.34089 0.34118 0.34214 0.34285 Eigenvalues --- 0.34447 0.34919 0.35417 0.36505 0.39147 Eigenvalues --- 0.44752 0.62207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.55049172D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.14526 -3.88045 0.77376 1.70633 -0.74490 Iteration 1 RMS(Cart)= 0.00576721 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00001 0.00005 -0.00006 -0.00001 2.05941 R2 2.06044 -0.00001 0.00001 -0.00002 -0.00001 2.06043 R3 2.05664 -0.00001 0.00000 0.00000 0.00000 2.05664 R4 2.87693 -0.00004 -0.00009 -0.00004 -0.00012 2.87680 R5 2.92563 -0.00005 -0.00041 0.00015 -0.00027 2.92536 R6 2.87726 -0.00004 0.00000 -0.00010 -0.00009 2.87716 R7 2.71620 0.00007 0.00033 -0.00005 0.00029 2.71649 R8 2.06473 0.00000 -0.00001 0.00000 -0.00001 2.06473 R9 2.06751 -0.00001 0.00003 -0.00005 -0.00002 2.06750 R10 2.80858 -0.00001 0.00002 -0.00004 -0.00002 2.80856 R11 2.04551 -0.00001 0.00009 -0.00002 0.00007 2.04559 R12 2.80389 -0.00002 -0.00001 0.00000 -0.00001 2.80388 R13 2.06472 -0.00002 -0.00022 -0.00005 -0.00027 2.06445 R14 2.07422 -0.00001 0.00007 -0.00002 0.00006 2.07428 R15 2.06027 -0.00001 0.00018 -0.00001 0.00017 2.06044 R16 2.06032 -0.00001 0.00003 -0.00003 0.00000 2.06032 R17 2.06003 -0.00001 0.00006 -0.00005 0.00001 2.06005 R18 2.05796 -0.00002 -0.00001 -0.00003 -0.00004 2.05792 R19 2.69209 0.00002 -0.00010 0.00010 0.00000 2.69209 R20 1.81775 -0.00003 0.00008 -0.00008 0.00000 1.81775 A1 1.89675 0.00000 0.00000 0.00001 0.00001 1.89676 A2 1.89522 0.00001 0.00007 0.00001 0.00008 1.89530 A3 1.92630 0.00002 0.00023 -0.00005 0.00018 1.92648 A4 1.89237 0.00001 0.00010 -0.00004 0.00006 1.89243 A5 1.92284 0.00000 0.00005 0.00002 0.00007 1.92291 A6 1.92955 -0.00004 -0.00046 0.00006 -0.00039 1.92916 A7 1.92017 0.00002 0.00022 0.00012 0.00034 1.92051 A8 1.94654 -0.00001 0.00001 -0.00009 -0.00008 1.94646 A9 1.92075 -0.00001 -0.00010 -0.00010 -0.00020 1.92055 A10 1.94888 -0.00001 0.00004 0.00008 0.00012 1.94900 A11 1.78762 0.00000 -0.00018 0.00005 -0.00013 1.78750 A12 1.93387 0.00001 0.00000 -0.00005 -0.00005 1.93383 A13 1.85012 0.00001 0.00019 0.00007 0.00026 1.85038 A14 1.86280 0.00000 -0.00004 -0.00003 -0.00007 1.86273 A15 2.03089 -0.00001 -0.00018 0.00000 -0.00017 2.03072 A16 1.87077 0.00000 0.00002 -0.00004 -0.00003 1.87074 A17 1.92073 0.00000 -0.00002 0.00004 0.00002 1.92075 A18 1.92085 0.00001 0.00005 -0.00004 0.00000 1.92085 A19 2.06714 0.00000 -0.00015 -0.00003 -0.00017 2.06696 A20 2.13286 0.00000 0.00021 0.00006 0.00027 2.13312 A21 2.07214 0.00000 -0.00051 -0.00004 -0.00055 2.07159 A22 1.94171 0.00000 0.00009 0.00004 0.00013 1.94183 A23 1.94712 0.00000 0.00007 0.00002 0.00009 1.94721 A24 1.95087 0.00000 -0.00023 0.00002 -0.00021 1.95066 A25 1.84894 0.00001 0.00034 0.00006 0.00040 1.84933 A26 1.89565 0.00000 0.00026 0.00000 0.00025 1.89590 A27 1.87521 0.00000 -0.00051 -0.00014 -0.00065 1.87457 A28 1.91938 -0.00001 -0.00009 -0.00002 -0.00011 1.91928 A29 1.93130 -0.00001 0.00000 -0.00005 -0.00005 1.93126 A30 1.93391 0.00001 0.00015 0.00002 0.00017 1.93408 A31 1.88829 0.00000 -0.00021 0.00000 -0.00021 1.88807 A32 1.88441 0.00001 0.00007 0.00008 0.00015 1.88456 A33 1.90535 0.00000 0.00007 -0.00003 0.00004 1.90539 A34 1.91836 -0.00002 0.00001 -0.00012 -0.00010 1.91826 A35 1.77090 -0.00001 -0.00014 0.00013 -0.00001 1.77089 D1 0.95266 0.00000 -0.00325 -0.00028 -0.00353 0.94914 D2 3.12518 0.00000 -0.00303 -0.00015 -0.00318 3.12199 D3 -1.00437 -0.00001 -0.00310 -0.00035 -0.00345 -1.00782 D4 -1.14206 -0.00001 -0.00343 -0.00026 -0.00370 -1.14575 D5 1.03046 -0.00001 -0.00321 -0.00014 -0.00335 1.02710 D6 -3.09909 -0.00001 -0.00328 -0.00034 -0.00362 -3.10271 D7 3.04979 0.00000 -0.00330 -0.00026 -0.00356 3.04623 D8 -1.06088 0.00000 -0.00308 -0.00014 -0.00322 -1.06410 D9 1.09275 -0.00001 -0.00315 -0.00033 -0.00348 1.08927 D10 0.94515 0.00000 -0.00244 0.00024 -0.00219 0.94296 D11 -1.04504 0.00000 -0.00253 0.00028 -0.00225 -1.04729 D12 3.08662 0.00000 -0.00243 0.00035 -0.00208 3.08454 D13 -1.22601 0.00000 -0.00264 0.00022 -0.00242 -1.22842 D14 3.06698 0.00000 -0.00273 0.00025 -0.00248 3.06451 D15 0.91546 0.00000 -0.00263 0.00033 -0.00230 0.91315 D16 2.98710 -0.00001 -0.00256 0.00021 -0.00235 2.98475 D17 0.99690 -0.00001 -0.00265 0.00024 -0.00241 0.99449 D18 -1.15463 -0.00001 -0.00255 0.00032 -0.00223 -1.15686 D19 -1.13600 -0.00002 -0.00268 -0.00025 -0.00293 -1.13893 D20 3.06203 -0.00001 -0.00237 -0.00020 -0.00257 3.05946 D21 0.94599 -0.00001 -0.00255 -0.00015 -0.00270 0.94329 D22 1.02032 -0.00001 -0.00236 -0.00011 -0.00247 1.01786 D23 -1.06484 0.00000 -0.00205 -0.00006 -0.00210 -1.06695 D24 3.10231 0.00000 -0.00223 0.00000 -0.00224 3.10007 D25 3.00103 -0.00001 -0.00255 -0.00002 -0.00258 2.99845 D26 0.91586 0.00001 -0.00224 0.00003 -0.00221 0.91365 D27 -1.20017 0.00000 -0.00243 0.00008 -0.00235 -1.20252 D28 -1.08229 0.00000 -0.00124 0.00007 -0.00117 -1.08346 D29 -3.12381 -0.00001 -0.00134 -0.00006 -0.00140 -3.12521 D30 1.07873 -0.00001 -0.00129 -0.00016 -0.00145 1.07728 D31 -1.51405 0.00001 -0.00069 0.00046 -0.00023 -1.51428 D32 1.46623 0.00000 -0.00394 0.00038 -0.00356 1.46266 D33 0.59009 0.00001 -0.00058 0.00058 0.00001 0.59010 D34 -2.71282 0.00000 -0.00383 0.00051 -0.00332 -2.71614 D35 2.64803 0.00001 -0.00054 0.00053 -0.00001 2.64802 D36 -0.65488 0.00000 -0.00380 0.00045 -0.00334 -0.65822 D37 0.66399 0.00000 -0.01091 -0.00096 -0.01187 0.65212 D38 -1.39660 -0.00001 -0.01145 -0.00107 -0.01251 -1.40911 D39 2.78649 0.00000 -0.01068 -0.00092 -0.01160 2.77490 D40 -2.63936 -0.00001 -0.01414 -0.00103 -0.01518 -2.65454 D41 1.58323 -0.00001 -0.01468 -0.00114 -0.01582 1.56741 D42 -0.51686 -0.00001 -0.01391 -0.00099 -0.01491 -0.53176 D43 -1.84571 0.00000 0.00012 -0.00046 -0.00034 -1.84605 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.032491 0.001800 NO RMS Displacement 0.005767 0.001200 NO Predicted change in Energy=-5.674128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507347 -0.949033 -1.927628 2 6 0 1.696054 -1.051608 -0.859209 3 1 0 1.776852 -2.112115 -0.619157 4 1 0 2.645512 -0.572999 -0.627012 5 6 0 0.567965 -0.416463 -0.058258 6 6 0 -0.793003 -1.009995 -0.496325 7 1 0 -0.693620 -2.093968 -0.401913 8 1 0 -0.905429 -0.787248 -1.561565 9 6 0 -1.988667 -0.540872 0.251457 10 1 0 -2.262047 -1.057427 1.162607 11 6 0 -2.690418 0.721054 -0.090013 12 1 0 -2.715036 0.880737 -1.170459 13 1 0 -2.177853 1.594854 0.332608 14 1 0 -3.713590 0.729360 0.286663 15 6 0 0.791844 -0.569281 1.439947 16 1 0 0.749579 -1.622886 1.717133 17 1 0 0.021288 -0.039119 1.999906 18 1 0 1.769915 -0.185398 1.726202 19 8 0 0.430069 0.969212 -0.415068 20 8 0 1.625722 1.674088 -0.094085 21 1 0 1.354097 2.165615 0.686872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089794 0.000000 3 H 1.771296 1.090334 0.000000 4 H 1.768735 1.088326 1.767345 0.000000 5 C 2.158846 1.522339 2.156677 2.159673 0.000000 6 C 2.709974 2.515715 2.798913 3.468635 1.548036 7 H 2.912549 2.646918 2.480072 3.676115 2.126904 8 H 2.445745 2.707564 3.136565 3.678108 2.137359 9 C 4.139701 3.882215 4.172039 4.716816 2.578326 10 H 4.875412 4.444585 4.538696 5.246098 3.148065 11 C 4.877218 4.793237 5.316328 5.516801 3.451378 12 H 4.663677 4.825821 5.425694 5.580695 3.701055 13 H 5.016047 4.840593 5.503378 5.374506 3.426031 14 H 5.914244 5.809400 6.248156 6.555084 4.445627 15 C 3.463629 2.517212 2.755084 2.776404 1.522529 16 H 3.783197 2.803518 2.598633 3.192466 2.154171 17 H 4.296724 3.464753 3.773435 3.751303 2.162702 18 H 3.741999 2.727659 3.035292 2.540575 2.163879 19 O 2.669838 2.425633 3.368985 2.707679 1.437507 20 O 3.202602 2.831922 3.825425 2.524557 2.343190 21 H 4.069414 3.585781 4.492595 3.300614 2.800063 6 7 8 9 10 6 C 0.000000 7 H 1.092606 0.000000 8 H 1.094072 1.759880 0.000000 9 C 1.486225 2.125122 2.126301 0.000000 10 H 2.216393 2.445834 3.055245 1.082479 0.000000 11 C 2.600346 3.465376 2.761634 1.483750 2.217104 12 H 2.779125 3.677725 2.491950 2.137856 3.066737 13 H 3.064340 4.043498 3.298691 2.145624 2.780392 14 H 3.488303 4.191127 3.688065 2.142450 2.463101 15 C 2.540693 2.814911 3.455044 3.023997 3.105069 16 H 2.766693 2.606741 3.766591 3.288913 3.114022 17 H 2.799436 3.240715 3.755340 2.710858 2.636596 18 H 3.491152 3.773661 4.281251 4.053168 4.163507 19 O 2.328040 3.262810 2.486597 2.928292 3.720728 20 O 3.635427 4.435353 3.823402 4.253146 4.914793 21 H 4.011795 4.850015 4.345150 4.323047 4.867322 11 12 13 14 15 11 C 0.000000 12 H 1.092459 0.000000 13 H 1.097660 1.748639 0.000000 14 H 1.090338 1.772916 1.763428 0.000000 15 C 4.016453 4.605972 3.837810 4.828610 0.000000 16 H 4.537996 5.158475 4.565152 5.243966 1.090275 17 H 3.506989 4.287752 3.207175 4.180320 1.090129 18 H 4.900496 5.444454 4.549316 5.742638 1.089005 19 O 3.147170 3.235757 2.784188 4.209498 2.436992 20 O 4.420107 4.542044 3.828253 5.435599 2.842765 21 H 4.364448 4.653862 3.595267 5.282466 2.891870 16 17 18 19 20 16 H 0.000000 17 H 1.765980 0.000000 18 H 1.762822 1.775953 0.000000 19 O 3.371549 2.648761 2.777293 0.000000 20 O 3.862405 3.145486 2.606132 1.424593 0.000000 21 H 3.972357 2.891589 2.603916 1.870690 0.961911 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.569674 -0.975753 -1.849998 2 6 0 1.725126 -1.068333 -0.775328 3 1 0 1.792184 -2.126741 -0.522140 4 1 0 2.669937 -0.592775 -0.519143 5 6 0 0.577009 -0.418494 -0.015688 6 6 0 -0.773534 -1.008749 -0.489026 7 1 0 -0.683605 -2.092236 -0.380596 8 1 0 -0.852115 -0.796408 -1.559414 9 6 0 -1.988574 -0.525086 0.217100 10 1 0 -2.292689 -1.030606 1.124692 11 6 0 -2.671982 0.737223 -0.158456 12 1 0 -2.662715 0.885846 -1.240719 13 1 0 -2.167275 1.612412 0.270696 14 1 0 -3.706086 0.755274 0.186712 15 6 0 0.754222 -0.557063 1.490131 16 1 0 0.697186 -1.607481 1.776607 17 1 0 -0.029826 -0.016737 2.020884 18 1 0 1.725414 -0.175827 1.802182 19 8 0 0.458396 0.964177 -0.390626 20 8 0 1.647941 1.665499 -0.040490 21 1 0 1.355619 2.166632 0.726769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7447832 1.4639236 1.2382936 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.5088520293 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4954327949 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000532 0.000424 -0.000012 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794841049 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002778 -0.000006155 0.000005102 2 6 -0.000007475 0.000003516 -0.000011325 3 1 0.000002888 0.000006907 -0.000000172 4 1 -0.000010121 -0.000001206 0.000002880 5 6 0.000008795 -0.000020849 0.000025384 6 6 -0.000004588 0.000002604 0.000000188 7 1 0.000000498 0.000003954 -0.000005711 8 1 0.000002854 -0.000001170 0.000005294 9 6 0.000004859 0.000000418 0.000000560 10 1 0.000002697 0.000005302 -0.000005069 11 6 0.000004269 -0.000002899 -0.000003590 12 1 -0.000000143 -0.000002551 0.000007346 13 1 -0.000009916 -0.000005348 0.000000416 14 1 0.000005650 0.000001921 -0.000001981 15 6 0.000015655 -0.000006785 0.000003457 16 1 -0.000009027 0.000005701 -0.000002404 17 1 0.000004485 -0.000002885 -0.000001119 18 1 -0.000016483 -0.000002395 -0.000003982 19 8 -0.000012381 0.000010454 -0.000014131 20 8 0.000014343 0.000033892 0.000024076 21 1 0.000000363 -0.000022428 -0.000025219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033892 RMS 0.000010031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032559 RMS 0.000006639 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.69D-07 DEPred=-5.67D-08 R= 1.18D+01 Trust test= 1.18D+01 RLast= 3.73D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00123 0.00207 0.00346 0.00377 Eigenvalues --- 0.00750 0.00930 0.01267 0.04083 0.04509 Eigenvalues --- 0.05507 0.05558 0.05615 0.05646 0.05735 Eigenvalues --- 0.06424 0.07068 0.07223 0.07570 0.09967 Eigenvalues --- 0.13271 0.15683 0.15762 0.15895 0.15987 Eigenvalues --- 0.16002 0.16002 0.16003 0.16036 0.16084 Eigenvalues --- 0.16217 0.16345 0.16664 0.17327 0.21940 Eigenvalues --- 0.23048 0.26972 0.27972 0.29361 0.30888 Eigenvalues --- 0.33037 0.33357 0.33660 0.33728 0.33835 Eigenvalues --- 0.34030 0.34098 0.34118 0.34219 0.34287 Eigenvalues --- 0.34442 0.34892 0.35387 0.35920 0.38068 Eigenvalues --- 0.44524 0.62889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.07485325D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17416 -0.07717 -0.28920 0.20340 -0.01120 Iteration 1 RMS(Cart)= 0.00117850 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00001 0.00000 -0.00001 -0.00001 2.05940 R2 2.06043 -0.00001 0.00000 0.00000 -0.00001 2.06043 R3 2.05664 -0.00001 0.00000 -0.00002 -0.00002 2.05662 R4 2.87680 -0.00001 -0.00003 0.00001 -0.00003 2.87678 R5 2.92536 -0.00001 -0.00008 0.00002 -0.00006 2.92530 R6 2.87716 0.00000 -0.00002 0.00001 -0.00001 2.87715 R7 2.71649 0.00002 0.00008 0.00003 0.00011 2.71660 R8 2.06473 0.00000 0.00000 -0.00001 0.00000 2.06472 R9 2.06750 -0.00001 -0.00001 -0.00001 -0.00001 2.06748 R10 2.80856 -0.00001 0.00000 -0.00002 -0.00002 2.80853 R11 2.04559 -0.00001 0.00001 -0.00001 0.00000 2.04559 R12 2.80388 -0.00001 0.00000 -0.00001 -0.00001 2.80387 R13 2.06445 -0.00001 -0.00005 -0.00002 -0.00006 2.06439 R14 2.07428 -0.00001 0.00001 0.00000 0.00000 2.07428 R15 2.06044 -0.00001 0.00002 0.00000 0.00002 2.06046 R16 2.06032 -0.00001 0.00000 -0.00001 -0.00001 2.06031 R17 2.06005 -0.00001 0.00000 0.00000 0.00000 2.06004 R18 2.05792 -0.00002 -0.00001 -0.00003 -0.00004 2.05788 R19 2.69209 0.00002 0.00000 0.00005 0.00004 2.69214 R20 1.81775 -0.00003 0.00000 -0.00004 -0.00004 1.81771 A1 1.89676 0.00000 0.00000 -0.00001 -0.00001 1.89675 A2 1.89530 0.00000 0.00002 0.00001 0.00004 1.89534 A3 1.92648 0.00001 0.00005 0.00003 0.00009 1.92656 A4 1.89243 0.00000 0.00001 -0.00003 -0.00002 1.89241 A5 1.92291 0.00000 0.00002 0.00001 0.00002 1.92293 A6 1.92916 -0.00001 -0.00011 -0.00001 -0.00012 1.92904 A7 1.92051 0.00000 0.00008 -0.00009 -0.00001 1.92050 A8 1.94646 0.00000 -0.00002 0.00004 0.00002 1.94648 A9 1.92055 0.00000 -0.00006 0.00005 -0.00002 1.92053 A10 1.94900 0.00000 0.00003 -0.00004 -0.00001 1.94899 A11 1.78750 0.00000 -0.00004 -0.00004 -0.00008 1.78742 A12 1.93383 0.00001 0.00000 0.00008 0.00008 1.93390 A13 1.85038 0.00000 0.00005 -0.00002 0.00004 1.85042 A14 1.86273 0.00000 -0.00001 -0.00002 -0.00003 1.86270 A15 2.03072 0.00000 -0.00003 0.00000 -0.00003 2.03069 A16 1.87074 0.00000 -0.00001 -0.00001 -0.00003 1.87071 A17 1.92075 0.00000 0.00001 0.00001 0.00002 1.92077 A18 1.92085 0.00000 0.00000 0.00003 0.00003 1.92088 A19 2.06696 0.00000 -0.00003 0.00000 -0.00003 2.06693 A20 2.13312 0.00001 0.00003 0.00005 0.00008 2.13320 A21 2.07159 0.00000 -0.00009 -0.00002 -0.00011 2.07148 A22 1.94183 0.00000 0.00002 0.00001 0.00003 1.94186 A23 1.94721 0.00000 0.00001 0.00004 0.00005 1.94726 A24 1.95066 0.00000 -0.00003 0.00000 -0.00004 1.95062 A25 1.84933 0.00000 0.00007 0.00003 0.00010 1.84943 A26 1.89590 0.00000 0.00004 0.00000 0.00004 1.89594 A27 1.87457 -0.00001 -0.00010 -0.00008 -0.00018 1.87439 A28 1.91928 0.00000 -0.00003 0.00000 -0.00003 1.91925 A29 1.93126 0.00000 -0.00001 0.00001 0.00000 1.93125 A30 1.93408 0.00000 0.00004 -0.00001 0.00004 1.93411 A31 1.88807 0.00000 -0.00006 -0.00001 -0.00007 1.88800 A32 1.88456 0.00000 0.00004 0.00004 0.00008 1.88464 A33 1.90539 0.00000 0.00001 -0.00003 -0.00002 1.90538 A34 1.91826 0.00001 -0.00002 0.00008 0.00006 1.91832 A35 1.77089 -0.00002 -0.00001 -0.00010 -0.00011 1.77078 D1 0.94914 0.00000 -0.00094 0.00007 -0.00087 0.94826 D2 3.12199 0.00000 -0.00086 -0.00002 -0.00088 3.12111 D3 -1.00782 0.00000 -0.00091 0.00013 -0.00077 -1.00859 D4 -1.14575 0.00000 -0.00099 0.00006 -0.00093 -1.14668 D5 1.02710 -0.00001 -0.00090 -0.00003 -0.00093 1.02617 D6 -3.10271 0.00000 -0.00095 0.00013 -0.00083 -3.10353 D7 3.04623 0.00000 -0.00095 0.00010 -0.00085 3.04538 D8 -1.06410 0.00000 -0.00086 0.00001 -0.00085 -1.06495 D9 1.08927 0.00000 -0.00091 0.00017 -0.00075 1.08853 D10 0.94296 0.00000 -0.00053 -0.00018 -0.00071 0.94225 D11 -1.04729 0.00000 -0.00053 -0.00015 -0.00068 -1.04797 D12 3.08454 0.00000 -0.00050 -0.00017 -0.00067 3.08387 D13 -1.22842 0.00000 -0.00059 -0.00014 -0.00073 -1.22915 D14 3.06451 0.00000 -0.00059 -0.00011 -0.00070 3.06381 D15 0.91315 0.00000 -0.00056 -0.00013 -0.00069 0.91246 D16 2.98475 -0.00001 -0.00058 -0.00019 -0.00077 2.98398 D17 0.99449 0.00000 -0.00059 -0.00015 -0.00074 0.99375 D18 -1.15686 -0.00001 -0.00056 -0.00018 -0.00073 -1.15760 D19 -1.13893 0.00000 -0.00081 0.00006 -0.00075 -1.13968 D20 3.05946 0.00000 -0.00071 0.00007 -0.00064 3.05881 D21 0.94329 0.00000 -0.00075 0.00010 -0.00065 0.94264 D22 1.01786 0.00000 -0.00069 -0.00006 -0.00075 1.01710 D23 -1.06695 0.00000 -0.00060 -0.00005 -0.00064 -1.06759 D24 3.10007 0.00000 -0.00063 -0.00001 -0.00065 3.09943 D25 2.99845 0.00000 -0.00072 -0.00009 -0.00081 2.99764 D26 0.91365 0.00000 -0.00062 -0.00007 -0.00070 0.91295 D27 -1.20252 0.00000 -0.00066 -0.00004 -0.00070 -1.20322 D28 -1.08346 0.00000 -0.00025 -0.00018 -0.00043 -1.08388 D29 -3.12521 0.00000 -0.00029 -0.00008 -0.00037 -3.12559 D30 1.07728 0.00000 -0.00031 -0.00004 -0.00035 1.07693 D31 -1.51428 0.00000 0.00017 -0.00006 0.00011 -1.51418 D32 1.46266 0.00000 -0.00049 0.00012 -0.00037 1.46229 D33 0.59010 0.00000 0.00022 -0.00007 0.00015 0.59025 D34 -2.71614 0.00000 -0.00044 0.00011 -0.00033 -2.71647 D35 2.64802 0.00000 0.00021 -0.00006 0.00015 2.64817 D36 -0.65822 0.00000 -0.00045 0.00012 -0.00033 -0.65855 D37 0.65212 0.00000 -0.00185 -0.00053 -0.00238 0.64974 D38 -1.40911 0.00000 -0.00196 -0.00060 -0.00255 -1.41167 D39 2.77490 0.00000 -0.00181 -0.00052 -0.00233 2.77256 D40 -2.65454 0.00000 -0.00251 -0.00034 -0.00285 -2.65739 D41 1.56741 0.00000 -0.00261 -0.00041 -0.00303 1.56438 D42 -0.53176 0.00000 -0.00247 -0.00034 -0.00281 -0.53457 D43 -1.84605 0.00000 -0.00003 0.00060 0.00058 -1.84548 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006365 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-3.233084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507287 -0.950553 -1.927587 2 6 0 1.696140 -1.052000 -0.859090 3 1 0 1.777399 -2.112236 -0.618018 4 1 0 2.645412 -0.572790 -0.627421 5 6 0 0.567987 -0.416483 -0.058551 6 6 0 -0.792937 -1.009981 -0.496688 7 1 0 -0.693490 -2.093978 -0.402641 8 1 0 -0.905423 -0.786915 -1.561848 9 6 0 -1.988548 -0.541141 0.251329 10 1 0 -2.261732 -1.057927 1.162408 11 6 0 -2.690195 0.721053 -0.089334 12 1 0 -2.712731 0.882644 -1.169508 13 1 0 -2.179027 1.594367 0.335976 14 1 0 -3.714119 0.728204 0.285356 15 6 0 0.791535 -0.568855 1.439743 16 1 0 0.748321 -1.622308 1.717340 17 1 0 0.021299 -0.037882 1.999370 18 1 0 1.769829 -0.185613 1.726012 19 8 0 0.430242 0.969119 -0.415940 20 8 0 1.625680 1.674226 -0.094559 21 1 0 1.353655 2.165555 0.686357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089790 0.000000 3 H 1.771282 1.090330 0.000000 4 H 1.768746 1.088315 1.767323 0.000000 5 C 2.158892 1.522326 2.156678 2.159569 0.000000 6 C 2.709619 2.515672 2.799342 3.468497 1.548005 7 H 2.911409 2.646582 2.480325 3.675977 2.126902 8 H 2.445755 2.707816 3.137646 3.677966 2.137302 9 C 4.139585 3.882130 4.172105 4.716650 2.578262 10 H 4.874947 4.444237 4.538289 5.245847 3.147936 11 C 4.877735 4.793347 5.316618 5.516545 3.451186 12 H 4.663030 4.824660 5.425377 5.578695 3.699333 13 H 5.018890 4.842351 5.504755 5.375865 3.427135 14 H 5.914257 5.809456 6.248276 6.555104 4.445786 15 C 3.463655 2.517215 2.754693 2.776696 1.522522 16 H 3.783223 2.803855 2.598640 3.193485 2.154141 17 H 4.296757 3.464725 3.773268 3.751283 2.162693 18 H 3.742038 2.727418 3.034207 2.540708 2.163883 19 O 2.670252 2.425655 3.369038 2.707247 1.437565 20 O 3.203666 2.832275 3.825483 2.524456 2.343304 21 H 4.070189 3.585856 4.492266 3.300482 2.799835 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.094065 1.759855 0.000000 9 C 1.486212 2.125125 2.126306 0.000000 10 H 2.216361 2.445846 3.055257 1.082480 0.000000 11 C 2.600386 3.465457 2.761824 1.483743 2.217027 12 H 2.778547 3.677729 2.491529 2.137845 3.067091 13 H 3.065486 4.044288 3.300653 2.145657 2.779297 14 H 3.488006 4.190734 3.687346 2.142426 2.463516 15 C 2.540651 2.815258 3.454962 3.023567 3.104601 16 H 2.766286 2.606839 3.766407 3.287638 3.112378 17 H 2.799689 3.241622 3.755281 2.710794 2.636898 18 H 3.491095 3.773720 4.281187 4.052960 4.163180 19 O 2.327987 3.262746 2.486113 2.928597 3.721132 20 O 3.635434 4.435405 3.823170 4.253249 4.914936 21 H 4.011419 4.849777 4.344529 4.322704 4.867081 11 12 13 14 15 11 C 0.000000 12 H 1.092426 0.000000 13 H 1.097661 1.748677 0.000000 14 H 1.090350 1.772924 1.763323 0.000000 15 C 4.015518 4.603794 3.836936 4.828653 0.000000 16 H 4.536387 5.156312 4.563391 5.242982 1.090271 17 H 3.505834 4.285332 3.205082 4.180679 1.090128 18 H 4.899933 5.442293 4.549065 5.743190 1.088983 19 O 3.147275 3.233206 2.786503 4.210176 2.437100 20 O 4.419880 4.539155 3.829822 5.436243 2.842761 21 H 4.363600 4.650332 3.595673 5.282907 2.891464 16 17 18 19 20 16 H 0.000000 17 H 1.765930 0.000000 18 H 1.762852 1.775924 0.000000 19 O 3.371580 2.648586 2.777743 0.000000 20 O 3.862624 3.144819 2.606579 1.424617 0.000000 21 H 3.972060 2.890382 2.604241 1.870617 0.961889 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.570008 -0.977537 -1.849264 2 6 0 1.725341 -1.068848 -0.774473 3 1 0 1.792745 -2.126945 -0.520096 4 1 0 2.669932 -0.592680 -0.518657 5 6 0 0.577000 -0.418515 -0.015621 6 6 0 -0.773391 -1.008773 -0.489286 7 1 0 -0.683437 -2.092275 -0.381052 8 1 0 -0.851763 -0.796253 -1.559646 9 6 0 -1.988553 -0.525269 0.216713 10 1 0 -2.292707 -1.030895 1.124235 11 6 0 -2.671761 0.737279 -0.158375 12 1 0 -2.660136 0.887654 -1.240340 13 1 0 -2.168623 1.612065 0.273436 14 1 0 -3.706646 0.754226 0.184537 15 6 0 0.753505 -0.556438 1.490332 16 1 0 0.695416 -1.606655 1.777315 17 1 0 -0.030328 -0.015219 2.020489 18 1 0 1.724846 -0.175823 1.802602 19 8 0 0.458678 0.964027 -0.391348 20 8 0 1.647925 1.665607 -0.040621 21 1 0 1.355023 2.166653 0.726447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7446363 1.4640446 1.2383342 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.5104504256 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4970299952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000095 0.000009 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794841087 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000890 -0.000000505 0.000004001 2 6 -0.000000801 0.000006972 -0.000001851 3 1 0.000000727 0.000003558 0.000000475 4 1 0.000001203 -0.000000454 0.000000087 5 6 0.000002879 -0.000000762 0.000004357 6 6 -0.000013666 -0.000003583 -0.000001509 7 1 0.000000164 0.000002355 -0.000001931 8 1 0.000000589 -0.000000788 0.000001973 9 6 0.000002876 0.000002091 -0.000000853 10 1 -0.000000540 0.000000638 -0.000003583 11 6 0.000001827 -0.000003062 -0.000000916 12 1 -0.000000377 -0.000000839 0.000002530 13 1 -0.000004271 -0.000001503 -0.000000617 14 1 0.000001414 0.000001368 -0.000000363 15 6 0.000005968 0.000001765 -0.000001163 16 1 -0.000001937 0.000003517 -0.000002480 17 1 0.000001947 -0.000001283 -0.000001120 18 1 -0.000002943 0.000000155 0.000000830 19 8 -0.000000184 -0.000011646 -0.000002790 20 8 -0.000001927 0.000005483 0.000012700 21 1 0.000006164 -0.000003478 -0.000007777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013666 RMS 0.000003840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012358 RMS 0.000002907 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.83D-08 DEPred=-3.23D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.73D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00128 0.00169 0.00347 0.00376 Eigenvalues --- 0.00770 0.00911 0.01271 0.04081 0.04591 Eigenvalues --- 0.05495 0.05561 0.05605 0.05646 0.05688 Eigenvalues --- 0.06567 0.07065 0.07205 0.07512 0.09968 Eigenvalues --- 0.13274 0.15669 0.15746 0.15888 0.15993 Eigenvalues --- 0.16002 0.16002 0.16012 0.16038 0.16107 Eigenvalues --- 0.16308 0.16533 0.16727 0.17366 0.21909 Eigenvalues --- 0.23007 0.26945 0.28824 0.29375 0.30879 Eigenvalues --- 0.33038 0.33350 0.33658 0.33722 0.33836 Eigenvalues --- 0.34029 0.34103 0.34120 0.34229 0.34341 Eigenvalues --- 0.34432 0.34857 0.35379 0.35888 0.38280 Eigenvalues --- 0.44503 0.59535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.52307270D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87864 0.23324 -0.26109 0.22429 -0.07509 Iteration 1 RMS(Cart)= 0.00016524 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 -0.00001 0.00000 -0.00001 2.05939 R2 2.06043 0.00000 0.00000 0.00000 -0.00001 2.06042 R3 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R4 2.87678 0.00000 -0.00001 0.00000 -0.00001 2.87677 R5 2.92530 0.00001 0.00000 0.00003 0.00003 2.92533 R6 2.87715 0.00000 -0.00002 0.00000 -0.00001 2.87714 R7 2.71660 -0.00001 0.00001 -0.00002 -0.00001 2.71659 R8 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R9 2.06748 0.00000 -0.00001 0.00000 -0.00001 2.06747 R10 2.80853 0.00000 0.00000 -0.00001 -0.00001 2.80852 R11 2.04559 0.00000 -0.00001 0.00000 -0.00001 2.04558 R12 2.80387 0.00000 0.00000 -0.00001 -0.00001 2.80386 R13 2.06439 0.00000 0.00000 0.00000 -0.00001 2.06438 R14 2.07428 0.00000 -0.00001 0.00000 -0.00001 2.07427 R15 2.06046 0.00000 -0.00001 0.00000 -0.00001 2.06046 R16 2.06031 0.00000 -0.00001 -0.00001 -0.00001 2.06030 R17 2.06004 0.00000 -0.00001 0.00000 -0.00001 2.06004 R18 2.05788 0.00000 -0.00001 0.00000 -0.00001 2.05787 R19 2.69214 0.00001 0.00001 0.00000 0.00002 2.69215 R20 1.81771 -0.00001 -0.00001 -0.00001 -0.00002 1.81769 A1 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A2 1.89534 0.00000 0.00001 0.00000 0.00001 1.89534 A3 1.92656 0.00000 0.00000 0.00001 0.00001 1.92657 A4 1.89241 0.00000 0.00000 -0.00001 -0.00001 1.89240 A5 1.92293 0.00000 0.00000 0.00000 0.00000 1.92293 A6 1.92904 0.00000 -0.00001 0.00001 0.00000 1.92904 A7 1.92050 0.00000 0.00002 0.00000 0.00003 1.92053 A8 1.94648 0.00000 -0.00001 0.00001 0.00000 1.94648 A9 1.92053 0.00000 -0.00002 -0.00002 -0.00004 1.92049 A10 1.94899 0.00000 0.00002 0.00001 0.00003 1.94902 A11 1.78742 0.00000 0.00001 -0.00002 0.00000 1.78742 A12 1.93390 0.00000 -0.00002 0.00001 -0.00001 1.93390 A13 1.85042 0.00000 0.00001 -0.00001 -0.00001 1.85041 A14 1.86270 0.00000 0.00000 -0.00001 0.00000 1.86270 A15 2.03069 0.00000 0.00000 0.00001 0.00001 2.03070 A16 1.87071 0.00000 -0.00001 0.00000 -0.00001 1.87070 A17 1.92077 0.00000 0.00000 0.00001 0.00001 1.92078 A18 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A19 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A20 2.13320 0.00000 -0.00001 0.00002 0.00001 2.13322 A21 2.07148 0.00000 0.00001 -0.00001 0.00000 2.07148 A22 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A23 1.94726 0.00000 0.00000 0.00002 0.00002 1.94728 A24 1.95062 0.00000 0.00001 0.00000 0.00000 1.95063 A25 1.84943 0.00000 0.00000 0.00001 0.00001 1.84944 A26 1.89594 0.00000 -0.00001 0.00000 -0.00001 1.89593 A27 1.87439 0.00000 0.00001 -0.00003 -0.00002 1.87437 A28 1.91925 0.00000 -0.00001 -0.00001 -0.00002 1.91923 A29 1.93125 0.00000 -0.00001 0.00001 0.00000 1.93125 A30 1.93411 0.00000 0.00001 0.00001 0.00002 1.93413 A31 1.88800 0.00000 -0.00001 0.00000 -0.00001 1.88799 A32 1.88464 0.00000 0.00002 0.00000 0.00002 1.88466 A33 1.90538 0.00000 0.00000 -0.00001 -0.00001 1.90537 A34 1.91832 -0.00001 -0.00002 0.00000 -0.00002 1.91829 A35 1.77078 0.00001 0.00001 0.00001 0.00002 1.77081 D1 0.94826 0.00000 -0.00016 -0.00002 -0.00018 0.94808 D2 3.12111 0.00000 -0.00013 0.00001 -0.00013 3.12099 D3 -1.00859 0.00000 -0.00018 0.00001 -0.00017 -1.00876 D4 -1.14668 0.00000 -0.00017 -0.00002 -0.00019 -1.14687 D5 1.02617 0.00000 -0.00014 0.00001 -0.00013 1.02604 D6 -3.10353 0.00000 -0.00018 0.00001 -0.00017 -3.10370 D7 3.04538 0.00000 -0.00016 -0.00001 -0.00017 3.04521 D8 -1.06495 0.00000 -0.00013 0.00002 -0.00011 -1.06507 D9 1.08853 0.00000 -0.00017 0.00002 -0.00015 1.08837 D10 0.94225 0.00000 -0.00010 0.00006 -0.00004 0.94222 D11 -1.04797 0.00000 -0.00009 0.00007 -0.00002 -1.04799 D12 3.08387 0.00000 -0.00009 0.00007 -0.00002 3.08384 D13 -1.22915 0.00000 -0.00011 0.00004 -0.00007 -1.22922 D14 3.06381 0.00000 -0.00010 0.00005 -0.00005 3.06375 D15 0.91246 0.00000 -0.00011 0.00005 -0.00006 0.91240 D16 2.98398 0.00000 -0.00010 0.00003 -0.00008 2.98390 D17 0.99375 0.00000 -0.00010 0.00004 -0.00006 0.99369 D18 -1.15760 0.00000 -0.00010 0.00004 -0.00007 -1.15766 D19 -1.13968 0.00000 -0.00014 -0.00004 -0.00018 -1.13986 D20 3.05881 0.00000 -0.00012 -0.00004 -0.00016 3.05866 D21 0.94264 0.00000 -0.00012 -0.00004 -0.00016 0.94249 D22 1.01710 0.00000 -0.00011 -0.00002 -0.00013 1.01697 D23 -1.06759 0.00000 -0.00009 -0.00002 -0.00010 -1.06769 D24 3.09943 0.00000 -0.00009 -0.00002 -0.00010 3.09932 D25 2.99764 0.00000 -0.00009 -0.00003 -0.00012 2.99752 D26 0.91295 0.00000 -0.00007 -0.00002 -0.00009 0.91286 D27 -1.20322 0.00000 -0.00007 -0.00002 -0.00009 -1.20331 D28 -1.08388 0.00000 -0.00008 0.00007 -0.00001 -1.08389 D29 -3.12559 0.00000 -0.00010 0.00008 -0.00002 -3.12560 D30 1.07693 0.00000 -0.00012 0.00007 -0.00005 1.07688 D31 -1.51418 0.00000 0.00011 0.00006 0.00017 -1.51400 D32 1.46229 0.00000 0.00011 0.00018 0.00029 1.46258 D33 0.59025 0.00000 0.00012 0.00006 0.00018 0.59042 D34 -2.71647 0.00000 0.00012 0.00017 0.00029 -2.71618 D35 2.64817 0.00000 0.00010 0.00006 0.00017 2.64833 D36 -0.65855 0.00000 0.00011 0.00017 0.00028 -0.65827 D37 0.64974 0.00000 0.00022 -0.00015 0.00008 0.64982 D38 -1.41167 0.00000 0.00023 -0.00017 0.00006 -1.41161 D39 2.77256 0.00000 0.00022 -0.00015 0.00007 2.77263 D40 -2.65739 0.00000 0.00022 -0.00003 0.00019 -2.65720 D41 1.56438 0.00000 0.00023 -0.00006 0.00017 1.56456 D42 -0.53457 0.00000 0.00022 -0.00004 0.00018 -0.53439 D43 -1.84548 0.00000 -0.00005 -0.00005 -0.00010 -1.84557 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.553690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5223 -DE/DX = 0.0 ! ! R5 R(5,6) 1.548 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4376 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4862 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0825 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4837 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,18) 1.089 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4246 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6759 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5948 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3839 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4271 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1759 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.526 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0365 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5251 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.0383 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6689 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4117 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.8046 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0213 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.7248 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3497 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.184 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0521 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0584 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.4264 -DE/DX = 0.0 ! ! A20 A(6,9,11) 122.2235 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.6869 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2605 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5697 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7625 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.9646 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6294 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.3945 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9647 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6527 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.8166 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1746 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.982 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.1701 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9114 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4584 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3314 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.8267 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7879 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.6999 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.7953 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.8193 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4874 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.0174 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.368 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.9872 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -60.0445 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 176.6925 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.4251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.5433 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.2802 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.9694 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.9377 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.3254 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.2988 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.2571 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0095 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.2758 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.1684 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5841 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.7523 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 52.3082 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.9393 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.102 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.0829 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.7033 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -86.7559 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 83.7831 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 33.8186 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -155.6425 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 151.7287 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -37.7324 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 37.2275 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -80.8826 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 158.856 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -152.2572 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 89.6326 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -30.6287 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -105.7379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.507287 -0.950553 -1.927587 2 6 0 1.696140 -1.052000 -0.859090 3 1 0 1.777399 -2.112236 -0.618018 4 1 0 2.645412 -0.572790 -0.627421 5 6 0 0.567987 -0.416483 -0.058551 6 6 0 -0.792937 -1.009981 -0.496688 7 1 0 -0.693490 -2.093978 -0.402641 8 1 0 -0.905423 -0.786915 -1.561848 9 6 0 -1.988548 -0.541141 0.251329 10 1 0 -2.261732 -1.057927 1.162408 11 6 0 -2.690195 0.721053 -0.089334 12 1 0 -2.712731 0.882644 -1.169508 13 1 0 -2.179027 1.594367 0.335976 14 1 0 -3.714119 0.728204 0.285356 15 6 0 0.791535 -0.568855 1.439743 16 1 0 0.748321 -1.622308 1.717340 17 1 0 0.021299 -0.037882 1.999370 18 1 0 1.769829 -0.185613 1.726012 19 8 0 0.430242 0.969119 -0.415940 20 8 0 1.625680 1.674226 -0.094559 21 1 0 1.353655 2.165555 0.686357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089790 0.000000 3 H 1.771282 1.090330 0.000000 4 H 1.768746 1.088315 1.767323 0.000000 5 C 2.158892 1.522326 2.156678 2.159569 0.000000 6 C 2.709619 2.515672 2.799342 3.468497 1.548005 7 H 2.911409 2.646582 2.480325 3.675977 2.126902 8 H 2.445755 2.707816 3.137646 3.677966 2.137302 9 C 4.139585 3.882130 4.172105 4.716650 2.578262 10 H 4.874947 4.444237 4.538289 5.245847 3.147936 11 C 4.877735 4.793347 5.316618 5.516545 3.451186 12 H 4.663030 4.824660 5.425377 5.578695 3.699333 13 H 5.018890 4.842351 5.504755 5.375865 3.427135 14 H 5.914257 5.809456 6.248276 6.555104 4.445786 15 C 3.463655 2.517215 2.754693 2.776696 1.522522 16 H 3.783223 2.803855 2.598640 3.193485 2.154141 17 H 4.296757 3.464725 3.773268 3.751283 2.162693 18 H 3.742038 2.727418 3.034207 2.540708 2.163883 19 O 2.670252 2.425655 3.369038 2.707247 1.437565 20 O 3.203666 2.832275 3.825483 2.524456 2.343304 21 H 4.070189 3.585856 4.492266 3.300482 2.799835 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.094065 1.759855 0.000000 9 C 1.486212 2.125125 2.126306 0.000000 10 H 2.216361 2.445846 3.055257 1.082480 0.000000 11 C 2.600386 3.465457 2.761824 1.483743 2.217027 12 H 2.778547 3.677729 2.491529 2.137845 3.067091 13 H 3.065486 4.044288 3.300653 2.145657 2.779297 14 H 3.488006 4.190734 3.687346 2.142426 2.463516 15 C 2.540651 2.815258 3.454962 3.023567 3.104601 16 H 2.766286 2.606839 3.766407 3.287638 3.112378 17 H 2.799689 3.241622 3.755281 2.710794 2.636898 18 H 3.491095 3.773720 4.281187 4.052960 4.163180 19 O 2.327987 3.262746 2.486113 2.928597 3.721132 20 O 3.635434 4.435405 3.823170 4.253249 4.914936 21 H 4.011419 4.849777 4.344529 4.322704 4.867081 11 12 13 14 15 11 C 0.000000 12 H 1.092426 0.000000 13 H 1.097661 1.748677 0.000000 14 H 1.090350 1.772924 1.763323 0.000000 15 C 4.015518 4.603794 3.836936 4.828653 0.000000 16 H 4.536387 5.156312 4.563391 5.242982 1.090271 17 H 3.505834 4.285332 3.205082 4.180679 1.090128 18 H 4.899933 5.442293 4.549065 5.743190 1.088983 19 O 3.147275 3.233206 2.786503 4.210176 2.437100 20 O 4.419880 4.539155 3.829822 5.436243 2.842761 21 H 4.363600 4.650332 3.595673 5.282907 2.891464 16 17 18 19 20 16 H 0.000000 17 H 1.765930 0.000000 18 H 1.762852 1.775924 0.000000 19 O 3.371580 2.648586 2.777743 0.000000 20 O 3.862624 3.144819 2.606579 1.424617 0.000000 21 H 3.972060 2.890382 2.604241 1.870617 0.961889 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.570008 -0.977537 -1.849264 2 6 0 1.725341 -1.068848 -0.774473 3 1 0 1.792745 -2.126945 -0.520096 4 1 0 2.669932 -0.592680 -0.518657 5 6 0 0.577000 -0.418515 -0.015621 6 6 0 -0.773391 -1.008773 -0.489286 7 1 0 -0.683437 -2.092275 -0.381052 8 1 0 -0.851763 -0.796253 -1.559646 9 6 0 -1.988553 -0.525269 0.216713 10 1 0 -2.292707 -1.030895 1.124235 11 6 0 -2.671761 0.737279 -0.158375 12 1 0 -2.660136 0.887654 -1.240340 13 1 0 -2.168623 1.612065 0.273436 14 1 0 -3.706646 0.754226 0.184537 15 6 0 0.753505 -0.556438 1.490332 16 1 0 0.695416 -1.606655 1.777315 17 1 0 -0.030328 -0.015219 2.020489 18 1 0 1.724846 -0.175823 1.802602 19 8 0 0.458678 0.964027 -0.391348 20 8 0 1.647925 1.665607 -0.040621 21 1 0 1.355023 2.166653 0.726447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7446363 1.4640446 1.2383342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.30591 -19.30554 -10.34929 -10.28991 -10.28674 Alpha occ. eigenvalues -- -10.27587 -10.27239 -10.27010 -1.23065 -1.01981 Alpha occ. eigenvalues -- -0.90019 -0.86235 -0.79495 -0.78789 -0.69039 Alpha occ. eigenvalues -- -0.65003 -0.60824 -0.57949 -0.55345 -0.53620 Alpha occ. eigenvalues -- -0.52860 -0.50458 -0.49259 -0.47995 -0.46921 Alpha occ. eigenvalues -- -0.46565 -0.44692 -0.43665 -0.42422 -0.41993 Alpha occ. eigenvalues -- -0.37977 -0.35269 -0.26558 Alpha virt. eigenvalues -- 0.02861 0.03532 0.03679 0.03995 0.05187 Alpha virt. eigenvalues -- 0.05486 0.05570 0.05961 0.06213 0.07559 Alpha virt. eigenvalues -- 0.07684 0.08148 0.08457 0.10111 0.10537 Alpha virt. eigenvalues -- 0.10882 0.11623 0.11906 0.12465 0.12731 Alpha virt. eigenvalues -- 0.12962 0.13572 0.13913 0.14071 0.14277 Alpha virt. eigenvalues -- 0.15224 0.15564 0.15755 0.16136 0.16497 Alpha virt. eigenvalues -- 0.16810 0.16986 0.17469 0.18476 0.19030 Alpha virt. eigenvalues -- 0.19925 0.20950 0.21212 0.21965 0.22936 Alpha virt. eigenvalues -- 0.23137 0.23344 0.23498 0.24547 0.24669 Alpha virt. eigenvalues -- 0.25188 0.25548 0.26178 0.27067 0.27764 Alpha virt. eigenvalues -- 0.27853 0.28686 0.29321 0.29699 0.30612 Alpha virt. eigenvalues -- 0.30960 0.31372 0.31783 0.32349 0.32620 Alpha virt. eigenvalues -- 0.33261 0.33551 0.33891 0.34693 0.35325 Alpha virt. eigenvalues -- 0.35422 0.35641 0.36451 0.36903 0.37516 Alpha virt. eigenvalues -- 0.37766 0.38323 0.38492 0.38922 0.39579 Alpha virt. eigenvalues -- 0.39680 0.40096 0.40301 0.41251 0.41721 Alpha virt. eigenvalues -- 0.42014 0.42763 0.43153 0.43597 0.43758 Alpha virt. eigenvalues -- 0.43866 0.44468 0.44743 0.45522 0.45897 Alpha virt. eigenvalues -- 0.46179 0.47061 0.47114 0.47737 0.47997 Alpha virt. eigenvalues -- 0.48658 0.49033 0.49742 0.50050 0.50286 Alpha virt. eigenvalues -- 0.50979 0.51784 0.52280 0.52555 0.52699 Alpha virt. eigenvalues -- 0.53651 0.54223 0.54812 0.55349 0.55674 Alpha virt. eigenvalues -- 0.56018 0.56808 0.56982 0.57397 0.58303 Alpha virt. eigenvalues -- 0.58627 0.59087 0.60038 0.60075 0.60900 Alpha virt. eigenvalues -- 0.62027 0.62132 0.62804 0.63821 0.64374 Alpha virt. eigenvalues -- 0.64911 0.65539 0.66787 0.67200 0.67858 Alpha virt. eigenvalues -- 0.67993 0.69441 0.70110 0.70237 0.71253 Alpha virt. eigenvalues -- 0.71885 0.72693 0.73925 0.75001 0.75259 Alpha virt. eigenvalues -- 0.76256 0.76936 0.77353 0.77614 0.78391 Alpha virt. eigenvalues -- 0.79281 0.79397 0.79946 0.81763 0.82050 Alpha virt. eigenvalues -- 0.82307 0.83409 0.83851 0.84220 0.85442 Alpha virt. eigenvalues -- 0.85553 0.86017 0.86324 0.86545 0.87511 Alpha virt. eigenvalues -- 0.88205 0.88400 0.89449 0.89757 0.89918 Alpha virt. eigenvalues -- 0.91002 0.91141 0.92075 0.92959 0.92990 Alpha virt. eigenvalues -- 0.93859 0.94083 0.95007 0.95620 0.96346 Alpha virt. eigenvalues -- 0.96559 0.97469 0.97785 0.98074 0.98740 Alpha virt. eigenvalues -- 0.99510 0.99622 1.01094 1.01279 1.01881 Alpha virt. eigenvalues -- 1.02370 1.03048 1.03893 1.04628 1.05261 Alpha virt. eigenvalues -- 1.06280 1.06443 1.07636 1.08000 1.09415 Alpha virt. eigenvalues -- 1.09691 1.10722 1.11368 1.11781 1.12751 Alpha virt. eigenvalues -- 1.12874 1.13853 1.14552 1.14982 1.15379 Alpha virt. eigenvalues -- 1.16388 1.16562 1.17336 1.18450 1.18744 Alpha virt. eigenvalues -- 1.19298 1.21336 1.21923 1.22182 1.23384 Alpha virt. eigenvalues -- 1.23606 1.24102 1.25327 1.25502 1.26144 Alpha virt. eigenvalues -- 1.27246 1.28116 1.28224 1.29134 1.30158 Alpha virt. eigenvalues -- 1.30676 1.31028 1.31556 1.32310 1.33927 Alpha virt. eigenvalues -- 1.34129 1.35235 1.36081 1.36779 1.37581 Alpha virt. eigenvalues -- 1.38732 1.39675 1.39768 1.41258 1.41923 Alpha virt. eigenvalues -- 1.43332 1.43453 1.44643 1.44894 1.45264 Alpha virt. eigenvalues -- 1.46207 1.47621 1.48228 1.48579 1.49703 Alpha virt. eigenvalues -- 1.50358 1.50651 1.52097 1.52570 1.53842 Alpha virt. eigenvalues -- 1.54247 1.54829 1.55480 1.56495 1.56809 Alpha virt. eigenvalues -- 1.56974 1.57751 1.58610 1.58990 1.60030 Alpha virt. eigenvalues -- 1.60371 1.60825 1.61833 1.62722 1.62930 Alpha virt. eigenvalues -- 1.63014 1.63823 1.64041 1.65716 1.66165 Alpha virt. eigenvalues -- 1.66345 1.67560 1.68376 1.68533 1.69909 Alpha virt. eigenvalues -- 1.70580 1.71056 1.72059 1.73231 1.73450 Alpha virt. eigenvalues -- 1.74453 1.75135 1.76431 1.77004 1.77871 Alpha virt. eigenvalues -- 1.78490 1.79540 1.80283 1.81110 1.81333 Alpha virt. eigenvalues -- 1.81955 1.83445 1.83957 1.84149 1.85465 Alpha virt. eigenvalues -- 1.86630 1.87133 1.89004 1.89548 1.90222 Alpha virt. eigenvalues -- 1.91252 1.91897 1.93007 1.93971 1.95604 Alpha virt. eigenvalues -- 1.95806 1.96788 1.97612 1.97771 1.99789 Alpha virt. eigenvalues -- 2.00174 2.01519 2.02321 2.03680 2.04376 Alpha virt. eigenvalues -- 2.04973 2.06498 2.06877 2.08076 2.09333 Alpha virt. eigenvalues -- 2.11374 2.11884 2.12849 2.14169 2.14346 Alpha virt. eigenvalues -- 2.14935 2.16250 2.17154 2.17319 2.17898 Alpha virt. eigenvalues -- 2.18897 2.21057 2.22273 2.22936 2.24192 Alpha virt. eigenvalues -- 2.24805 2.25196 2.27193 2.29472 2.30954 Alpha virt. eigenvalues -- 2.32031 2.33066 2.34077 2.35388 2.36565 Alpha virt. eigenvalues -- 2.38046 2.38950 2.39522 2.40185 2.43263 Alpha virt. eigenvalues -- 2.44046 2.45267 2.46303 2.47351 2.49911 Alpha virt. eigenvalues -- 2.50830 2.53755 2.55707 2.57547 2.58230 Alpha virt. eigenvalues -- 2.60313 2.61279 2.66791 2.70415 2.71185 Alpha virt. eigenvalues -- 2.73169 2.75461 2.76203 2.77053 2.78046 Alpha virt. eigenvalues -- 2.82216 2.85806 2.87833 2.92967 2.94941 Alpha virt. eigenvalues -- 2.96769 3.00168 3.02472 3.04209 3.04501 Alpha virt. eigenvalues -- 3.08976 3.11232 3.12725 3.13818 3.16819 Alpha virt. eigenvalues -- 3.19074 3.19663 3.22540 3.24036 3.26678 Alpha virt. eigenvalues -- 3.26844 3.28435 3.29935 3.32485 3.33633 Alpha virt. eigenvalues -- 3.35946 3.36392 3.37350 3.39377 3.40877 Alpha virt. eigenvalues -- 3.41617 3.42288 3.43514 3.44284 3.45293 Alpha virt. eigenvalues -- 3.46024 3.46947 3.48282 3.50641 3.51318 Alpha virt. eigenvalues -- 3.52377 3.53543 3.55679 3.56420 3.56914 Alpha virt. eigenvalues -- 3.57826 3.59596 3.60301 3.60398 3.62350 Alpha virt. eigenvalues -- 3.63017 3.64229 3.66079 3.66698 3.67689 Alpha virt. eigenvalues -- 3.67929 3.68908 3.70268 3.71428 3.72645 Alpha virt. eigenvalues -- 3.73052 3.73992 3.75136 3.76320 3.77431 Alpha virt. eigenvalues -- 3.77745 3.79548 3.80589 3.81692 3.82668 Alpha virt. eigenvalues -- 3.83772 3.85635 3.87144 3.87647 3.88129 Alpha virt. eigenvalues -- 3.89902 3.90408 3.91956 3.93310 3.94007 Alpha virt. eigenvalues -- 3.95407 3.97867 3.98804 3.99460 4.00888 Alpha virt. eigenvalues -- 4.01385 4.02820 4.04194 4.05379 4.06042 Alpha virt. eigenvalues -- 4.06830 4.08452 4.10153 4.10597 4.12218 Alpha virt. eigenvalues -- 4.14202 4.14805 4.15420 4.16816 4.17720 Alpha virt. eigenvalues -- 4.18794 4.19021 4.22262 4.23172 4.24034 Alpha virt. eigenvalues -- 4.26251 4.27267 4.27878 4.30303 4.31574 Alpha virt. eigenvalues -- 4.32421 4.34272 4.36007 4.37483 4.38361 Alpha virt. eigenvalues -- 4.41076 4.43214 4.45225 4.46003 4.47260 Alpha virt. eigenvalues -- 4.47730 4.50032 4.50851 4.52461 4.52540 Alpha virt. eigenvalues -- 4.54806 4.56466 4.57686 4.58743 4.60020 Alpha virt. eigenvalues -- 4.60906 4.61679 4.63546 4.65252 4.65535 Alpha virt. eigenvalues -- 4.67232 4.68150 4.68272 4.70131 4.71846 Alpha virt. eigenvalues -- 4.73367 4.75258 4.75683 4.77733 4.79147 Alpha virt. eigenvalues -- 4.81389 4.83403 4.84638 4.87422 4.87909 Alpha virt. eigenvalues -- 4.89123 4.90493 4.92882 4.94408 4.96583 Alpha virt. eigenvalues -- 4.96872 4.98256 5.00669 5.02977 5.04902 Alpha virt. eigenvalues -- 5.05477 5.06883 5.08343 5.09307 5.11637 Alpha virt. eigenvalues -- 5.13056 5.13926 5.14794 5.15894 5.17999 Alpha virt. eigenvalues -- 5.18725 5.19770 5.21846 5.23150 5.23988 Alpha virt. eigenvalues -- 5.25853 5.26871 5.28338 5.29473 5.29955 Alpha virt. eigenvalues -- 5.31173 5.32945 5.33834 5.34751 5.38159 Alpha virt. eigenvalues -- 5.41489 5.42474 5.43289 5.44960 5.47298 Alpha virt. eigenvalues -- 5.50694 5.53938 5.54578 5.56100 5.57800 Alpha virt. eigenvalues -- 5.59608 5.62042 5.66008 5.67957 5.72356 Alpha virt. eigenvalues -- 5.78439 5.80363 5.84105 5.85472 5.86725 Alpha virt. eigenvalues -- 5.90310 5.93120 5.93808 5.95611 5.97497 Alpha virt. eigenvalues -- 5.98508 6.00651 6.04778 6.06820 6.07538 Alpha virt. eigenvalues -- 6.12660 6.14388 6.22897 6.33097 6.36579 Alpha virt. eigenvalues -- 6.40953 6.42227 6.46820 6.50738 6.54236 Alpha virt. eigenvalues -- 6.59349 6.61260 6.65136 6.68121 6.70021 Alpha virt. eigenvalues -- 6.73639 6.74060 6.77720 6.82297 6.86912 Alpha virt. eigenvalues -- 6.95465 6.97534 6.98274 7.03738 7.07527 Alpha virt. eigenvalues -- 7.13120 7.17690 7.23694 7.35477 7.43220 Alpha virt. eigenvalues -- 7.54331 7.64868 7.80326 7.88326 8.26801 Alpha virt. eigenvalues -- 8.44631 15.58264 15.84731 16.32611 17.19313 Alpha virt. eigenvalues -- 17.50842 17.92072 18.88704 19.73924 Beta occ. eigenvalues -- -19.30584 -19.30560 -10.34794 -10.28763 -10.27880 Beta occ. eigenvalues -- -10.27581 -10.27311 -10.27011 -1.23048 -1.01884 Beta occ. eigenvalues -- -0.89161 -0.85073 -0.79433 -0.78578 -0.67833 Beta occ. eigenvalues -- -0.63788 -0.60737 -0.57672 -0.55065 -0.52981 Beta occ. eigenvalues -- -0.52430 -0.50230 -0.47968 -0.47816 -0.46839 Beta occ. eigenvalues -- -0.46428 -0.44524 -0.43204 -0.41971 -0.41343 Beta occ. eigenvalues -- -0.37915 -0.35233 Beta virt. eigenvalues -- 0.02296 0.03055 0.03783 0.03908 0.04205 Beta virt. eigenvalues -- 0.05365 0.05757 0.05828 0.06291 0.06375 Beta virt. eigenvalues -- 0.07739 0.07929 0.08422 0.08681 0.10271 Beta virt. eigenvalues -- 0.10674 0.11505 0.11755 0.12211 0.12756 Beta virt. eigenvalues -- 0.12949 0.13165 0.13720 0.14102 0.14296 Beta virt. eigenvalues -- 0.14421 0.15566 0.15823 0.15925 0.16372 Beta virt. eigenvalues -- 0.16853 0.17043 0.17258 0.17714 0.18669 Beta virt. eigenvalues -- 0.19178 0.20090 0.21138 0.21335 0.22120 Beta virt. eigenvalues -- 0.23189 0.23400 0.23481 0.23750 0.24763 Beta virt. eigenvalues -- 0.24825 0.25568 0.25814 0.26331 0.27339 Beta virt. eigenvalues -- 0.28016 0.28165 0.29040 0.29519 0.29838 Beta virt. eigenvalues -- 0.30777 0.31103 0.31549 0.31980 0.32532 Beta virt. eigenvalues -- 0.32906 0.33447 0.33738 0.34120 0.35055 Beta virt. eigenvalues -- 0.35454 0.35561 0.35921 0.36508 0.37023 Beta virt. eigenvalues -- 0.37610 0.37873 0.38506 0.38732 0.39165 Beta virt. eigenvalues -- 0.39679 0.39810 0.40383 0.40441 0.41397 Beta virt. eigenvalues -- 0.41833 0.42236 0.42926 0.43316 0.43698 Beta virt. eigenvalues -- 0.43867 0.44006 0.44669 0.45040 0.45849 Beta virt. eigenvalues -- 0.46020 0.46431 0.47226 0.47314 0.47853 Beta virt. eigenvalues -- 0.48225 0.48832 0.49306 0.49810 0.50215 Beta virt. eigenvalues -- 0.50453 0.51274 0.51841 0.52316 0.52781 Beta virt. eigenvalues -- 0.52847 0.53758 0.54285 0.55003 0.55484 Beta virt. eigenvalues -- 0.55804 0.56097 0.56880 0.57138 0.57605 Beta virt. eigenvalues -- 0.58411 0.58679 0.59257 0.60133 0.60446 Beta virt. eigenvalues -- 0.60924 0.62080 0.62380 0.62950 0.63894 Beta virt. eigenvalues -- 0.64424 0.65127 0.65629 0.67002 0.67262 Beta virt. eigenvalues -- 0.67827 0.68047 0.69850 0.70191 0.70306 Beta virt. eigenvalues -- 0.71503 0.72062 0.72698 0.74002 0.75054 Beta virt. eigenvalues -- 0.75371 0.76300 0.77044 0.77353 0.77811 Beta virt. eigenvalues -- 0.78489 0.79348 0.79513 0.79976 0.81876 Beta virt. eigenvalues -- 0.82167 0.82380 0.83506 0.83909 0.84284 Beta virt. eigenvalues -- 0.85472 0.85582 0.86143 0.86434 0.86602 Beta virt. eigenvalues -- 0.87609 0.88293 0.88431 0.89543 0.89816 Beta virt. eigenvalues -- 0.90018 0.91048 0.91206 0.92159 0.93036 Beta virt. eigenvalues -- 0.93054 0.93908 0.94142 0.95231 0.95681 Beta virt. eigenvalues -- 0.96427 0.96667 0.97533 0.97874 0.98170 Beta virt. eigenvalues -- 0.98837 0.99559 0.99698 1.01197 1.01450 Beta virt. eigenvalues -- 1.01883 1.02488 1.03059 1.03969 1.04786 Beta virt. eigenvalues -- 1.05337 1.06354 1.06654 1.07767 1.08120 Beta virt. eigenvalues -- 1.09465 1.09820 1.10792 1.11403 1.11957 Beta virt. eigenvalues -- 1.12741 1.12981 1.13881 1.14757 1.15038 Beta virt. eigenvalues -- 1.15681 1.16493 1.16662 1.17484 1.18515 Beta virt. eigenvalues -- 1.18899 1.19409 1.21388 1.22025 1.22210 Beta virt. eigenvalues -- 1.23524 1.23677 1.24187 1.25322 1.25611 Beta virt. eigenvalues -- 1.26257 1.27217 1.28177 1.28311 1.29194 Beta virt. eigenvalues -- 1.30329 1.30739 1.31064 1.31639 1.32390 Beta virt. eigenvalues -- 1.34000 1.34239 1.35286 1.36161 1.36805 Beta virt. eigenvalues -- 1.37648 1.38760 1.39768 1.39845 1.41317 Beta virt. eigenvalues -- 1.42009 1.43356 1.43541 1.44720 1.44983 Beta virt. eigenvalues -- 1.45305 1.46305 1.47784 1.48427 1.48812 Beta virt. eigenvalues -- 1.49759 1.50506 1.50688 1.52312 1.52828 Beta virt. eigenvalues -- 1.53961 1.54427 1.54971 1.55626 1.56564 Beta virt. eigenvalues -- 1.56948 1.57118 1.58053 1.58652 1.59058 Beta virt. eigenvalues -- 1.60115 1.60440 1.61054 1.61991 1.62893 Beta virt. eigenvalues -- 1.63004 1.63290 1.63823 1.64210 1.65880 Beta virt. eigenvalues -- 1.66328 1.66454 1.67701 1.68496 1.68625 Beta virt. eigenvalues -- 1.70059 1.70652 1.71261 1.72189 1.73432 Beta virt. eigenvalues -- 1.73706 1.74604 1.75252 1.76509 1.77140 Beta virt. eigenvalues -- 1.77975 1.78594 1.79789 1.80414 1.81198 Beta virt. eigenvalues -- 1.81476 1.82197 1.83610 1.84060 1.84311 Beta virt. eigenvalues -- 1.85573 1.86725 1.87410 1.89024 1.89826 Beta virt. eigenvalues -- 1.90404 1.91352 1.92077 1.93099 1.94130 Beta virt. eigenvalues -- 1.95801 1.96046 1.97028 1.97782 1.97903 Beta virt. eigenvalues -- 2.00145 2.00346 2.01828 2.02388 2.03760 Beta virt. eigenvalues -- 2.04420 2.05100 2.06620 2.07090 2.08214 Beta virt. eigenvalues -- 2.09426 2.11511 2.11923 2.13112 2.14342 Beta virt. eigenvalues -- 2.14500 2.15119 2.16416 2.17249 2.17554 Beta virt. eigenvalues -- 2.18061 2.19204 2.21168 2.22507 2.23015 Beta virt. eigenvalues -- 2.24293 2.24905 2.25332 2.27430 2.29595 Beta virt. eigenvalues -- 2.31432 2.32298 2.33327 2.34160 2.35446 Beta virt. eigenvalues -- 2.36768 2.38321 2.39173 2.39844 2.40298 Beta virt. eigenvalues -- 2.43418 2.44247 2.45538 2.46457 2.47599 Beta virt. eigenvalues -- 2.50041 2.50953 2.53792 2.55875 2.57645 Beta virt. eigenvalues -- 2.58308 2.60440 2.61374 2.66891 2.70581 Beta virt. eigenvalues -- 2.71236 2.73394 2.75537 2.76381 2.77706 Beta virt. eigenvalues -- 2.78342 2.82266 2.85991 2.88233 2.93122 Beta virt. eigenvalues -- 2.95137 2.96964 3.00647 3.02639 3.04349 Beta virt. eigenvalues -- 3.04933 3.09477 3.11541 3.13039 3.15324 Beta virt. eigenvalues -- 3.17502 3.19632 3.20130 3.22977 3.24790 Beta virt. eigenvalues -- 3.27082 3.27786 3.28876 3.30552 3.32970 Beta virt. eigenvalues -- 3.34107 3.36620 3.36807 3.37681 3.39638 Beta virt. eigenvalues -- 3.41258 3.41956 3.43213 3.43986 3.44664 Beta virt. eigenvalues -- 3.45921 3.46426 3.47230 3.48542 3.51325 Beta virt. eigenvalues -- 3.51641 3.52734 3.53895 3.55911 3.56697 Beta virt. eigenvalues -- 3.57253 3.58100 3.59804 3.60530 3.60900 Beta virt. eigenvalues -- 3.62830 3.63380 3.64474 3.66662 3.67097 Beta virt. eigenvalues -- 3.68040 3.68696 3.69153 3.70737 3.71755 Beta virt. eigenvalues -- 3.73132 3.73603 3.74597 3.75307 3.77291 Beta virt. eigenvalues -- 3.77682 3.78024 3.80082 3.81008 3.82086 Beta virt. eigenvalues -- 3.82990 3.84157 3.85764 3.87647 3.88178 Beta virt. eigenvalues -- 3.88401 3.90486 3.90708 3.92668 3.93685 Beta virt. eigenvalues -- 3.94521 3.95732 3.98051 3.99130 3.99694 Beta virt. eigenvalues -- 4.01340 4.01825 4.02906 4.04267 4.05573 Beta virt. eigenvalues -- 4.06254 4.07361 4.08614 4.10806 4.10948 Beta virt. eigenvalues -- 4.12438 4.14448 4.15118 4.16054 4.17164 Beta virt. eigenvalues -- 4.18327 4.19063 4.19444 4.22799 4.23767 Beta virt. eigenvalues -- 4.24339 4.26653 4.27544 4.28412 4.30613 Beta virt. eigenvalues -- 4.31721 4.32660 4.34473 4.36469 4.37609 Beta virt. eigenvalues -- 4.38874 4.41467 4.43423 4.45326 4.46611 Beta virt. eigenvalues -- 4.47490 4.47955 4.50235 4.51401 4.52552 Beta virt. eigenvalues -- 4.52992 4.55056 4.56648 4.58221 4.58939 Beta virt. eigenvalues -- 4.60189 4.61188 4.61926 4.63961 4.65521 Beta virt. eigenvalues -- 4.65709 4.67481 4.68326 4.68563 4.70303 Beta virt. eigenvalues -- 4.72129 4.73619 4.75452 4.75964 4.77820 Beta virt. eigenvalues -- 4.79297 4.81624 4.83604 4.84746 4.87652 Beta virt. eigenvalues -- 4.88206 4.89349 4.90729 4.93378 4.94630 Beta virt. eigenvalues -- 4.96768 4.97176 4.98464 5.00943 5.03255 Beta virt. eigenvalues -- 5.05259 5.05765 5.07184 5.08483 5.09633 Beta virt. eigenvalues -- 5.11840 5.13266 5.14231 5.14920 5.16523 Beta virt. eigenvalues -- 5.18173 5.19065 5.19859 5.22007 5.23451 Beta virt. eigenvalues -- 5.24195 5.26108 5.27080 5.28554 5.29741 Beta virt. eigenvalues -- 5.30111 5.31320 5.33156 5.34027 5.34960 Beta virt. eigenvalues -- 5.38280 5.41645 5.42749 5.43485 5.45189 Beta virt. eigenvalues -- 5.47440 5.50829 5.54216 5.54663 5.56363 Beta virt. eigenvalues -- 5.58094 5.59829 5.62175 5.66138 5.68193 Beta virt. eigenvalues -- 5.72416 5.78849 5.80767 5.84189 5.85595 Beta virt. eigenvalues -- 5.86831 5.90473 5.93216 5.94095 5.95755 Beta virt. eigenvalues -- 5.97679 5.98784 6.00778 6.04935 6.06998 Beta virt. eigenvalues -- 6.07598 6.13025 6.14462 6.22916 6.33197 Beta virt. eigenvalues -- 6.36992 6.41132 6.42309 6.46867 6.50765 Beta virt. eigenvalues -- 6.54502 6.59445 6.61291 6.65170 6.68137 Beta virt. eigenvalues -- 6.70039 6.73670 6.74074 6.77734 6.82300 Beta virt. eigenvalues -- 6.86916 6.95477 6.97545 6.98284 7.03749 Beta virt. eigenvalues -- 7.07533 7.13133 7.17699 7.23709 7.35483 Beta virt. eigenvalues -- 7.43233 7.54326 7.64869 7.80333 7.88330 Beta virt. eigenvalues -- 8.26809 8.44633 15.58275 15.85014 16.33988 Beta virt. eigenvalues -- 17.19308 17.51071 17.92081 18.88900 19.74132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392308 0.463431 0.007959 -0.008881 -0.041718 -0.025091 2 C 0.463431 6.913539 0.463438 0.419393 -0.617464 -0.002173 3 H 0.007959 0.463438 0.395399 -0.015226 -0.046946 -0.030092 4 H -0.008881 0.419393 -0.015226 0.403481 -0.028933 0.020827 5 C -0.041718 -0.617464 -0.046946 -0.028933 6.420750 -0.385208 6 C -0.025091 -0.002173 -0.030092 0.020827 -0.385208 6.174899 7 H -0.003113 -0.009683 -0.018813 0.008613 -0.043909 0.498902 8 H -0.033183 -0.101676 -0.008598 -0.003864 -0.135640 0.475831 9 C 0.008144 0.015024 0.014732 -0.005926 0.159370 -0.362840 10 H -0.000472 0.006968 0.001761 -0.000335 -0.053592 -0.044002 11 C -0.000868 0.004751 0.000572 0.001531 -0.002925 0.045362 12 H -0.000090 0.004057 0.000371 0.000058 -0.010971 -0.009475 13 H -0.000188 -0.000400 -0.000036 0.000141 0.002988 -0.011311 14 H -0.000016 -0.001049 -0.000121 0.000076 -0.000400 0.013704 15 C 0.005751 -0.089664 -0.025431 -0.049056 -0.651152 -0.071665 16 H -0.003182 -0.021265 -0.003599 0.000064 0.009677 -0.003517 17 H 0.002797 0.022921 0.004751 -0.006834 -0.110618 -0.076681 18 H -0.000749 -0.045435 -0.008956 -0.007554 -0.109266 0.023537 19 O 0.009964 0.063391 0.000125 -0.001580 -0.441541 0.063700 20 O -0.006285 0.098223 0.011038 0.000147 -0.251213 -0.005971 21 H -0.000851 -0.021772 -0.001353 -0.000529 0.018373 0.007854 7 8 9 10 11 12 1 H -0.003113 -0.033183 0.008144 -0.000472 -0.000868 -0.000090 2 C -0.009683 -0.101676 0.015024 0.006968 0.004751 0.004057 3 H -0.018813 -0.008598 0.014732 0.001761 0.000572 0.000371 4 H 0.008613 -0.003864 -0.005926 -0.000335 0.001531 0.000058 5 C -0.043909 -0.135640 0.159370 -0.053592 -0.002925 -0.010971 6 C 0.498902 0.475831 -0.362840 -0.044002 0.045362 -0.009475 7 H 0.472798 0.001125 -0.199817 -0.002450 0.020494 -0.000906 8 H 0.001125 0.566232 -0.156634 0.021708 -0.026503 0.006612 9 C -0.199817 -0.156634 7.292355 0.225226 -0.202370 -0.001437 10 H -0.002450 0.021708 0.225226 0.552160 -0.046514 0.011119 11 C 0.020494 -0.026503 -0.202370 -0.046514 5.912719 0.364609 12 H -0.000906 0.006612 -0.001437 0.011119 0.364609 0.340055 13 H -0.001312 0.004181 0.033087 0.003035 0.319671 0.007496 14 H 0.002620 -0.005866 -0.078797 -0.027010 0.494525 -0.008245 15 C 0.001422 0.061494 -0.035330 0.026008 -0.009497 0.002993 16 H 0.001014 0.007311 -0.010630 0.002165 0.001993 0.000059 17 H -0.013842 -0.002829 0.013257 0.002287 -0.011053 0.000308 18 H 0.003140 0.005143 0.001538 0.000759 -0.000980 -0.000044 19 O 0.004431 0.013343 -0.018104 0.006499 -0.008399 0.005913 20 O -0.002541 -0.005541 0.002128 0.000739 0.008640 -0.001121 21 H 0.000091 0.000626 0.002826 -0.000351 -0.002741 -0.000351 13 14 15 16 17 18 1 H -0.000188 -0.000016 0.005751 -0.003182 0.002797 -0.000749 2 C -0.000400 -0.001049 -0.089664 -0.021265 0.022921 -0.045435 3 H -0.000036 -0.000121 -0.025431 -0.003599 0.004751 -0.008956 4 H 0.000141 0.000076 -0.049056 0.000064 -0.006834 -0.007554 5 C 0.002988 -0.000400 -0.651152 0.009677 -0.110618 -0.109266 6 C -0.011311 0.013704 -0.071665 -0.003517 -0.076681 0.023537 7 H -0.001312 0.002620 0.001422 0.001014 -0.013842 0.003140 8 H 0.004181 -0.005866 0.061494 0.007311 -0.002829 0.005143 9 C 0.033087 -0.078797 -0.035330 -0.010630 0.013257 0.001538 10 H 0.003035 -0.027010 0.026008 0.002165 0.002287 0.000759 11 C 0.319671 0.494525 -0.009497 0.001993 -0.011053 -0.000980 12 H 0.007496 -0.008245 0.002993 0.000059 0.000308 -0.000044 13 H 0.339954 -0.011923 0.002649 0.000361 0.001548 -0.000229 14 H -0.011923 0.401255 -0.002522 0.000147 -0.001394 -0.000102 15 C 0.002649 -0.002522 6.810693 0.416576 0.460116 0.476798 16 H 0.000361 0.000147 0.416576 0.362654 -0.010218 0.005614 17 H 0.001548 -0.001394 0.460116 -0.010218 0.447606 -0.018859 18 H -0.000229 -0.000102 0.476798 0.005614 -0.018859 0.397153 19 O 0.001811 -0.003053 0.106799 0.002252 0.027150 -0.003786 20 O 0.000853 0.000680 -0.048440 -0.001898 -0.003697 0.005189 21 H -0.000019 -0.000173 0.020651 -0.000348 0.000972 0.010192 19 20 21 1 H 0.009964 -0.006285 -0.000851 2 C 0.063391 0.098223 -0.021772 3 H 0.000125 0.011038 -0.001353 4 H -0.001580 0.000147 -0.000529 5 C -0.441541 -0.251213 0.018373 6 C 0.063700 -0.005971 0.007854 7 H 0.004431 -0.002541 0.000091 8 H 0.013343 -0.005541 0.000626 9 C -0.018104 0.002128 0.002826 10 H 0.006499 0.000739 -0.000351 11 C -0.008399 0.008640 -0.002741 12 H 0.005913 -0.001121 -0.000351 13 H 0.001811 0.000853 -0.000019 14 H -0.003053 0.000680 -0.000173 15 C 0.106799 -0.048440 0.020651 16 H 0.002252 -0.001898 -0.000348 17 H 0.027150 -0.003697 0.000972 18 H -0.003786 0.005189 0.010192 19 O 8.867807 -0.134383 0.008985 20 O -0.134383 8.520600 0.188444 21 H 0.008985 0.188444 0.602518 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002204 -0.003949 -0.001931 0.001533 0.001818 0.000562 2 C -0.003949 0.022931 0.004553 -0.003975 -0.011224 -0.012161 3 H -0.001931 0.004553 0.000600 0.001540 -0.004762 -0.002363 4 H 0.001533 -0.003975 0.001540 -0.006396 0.003972 -0.000444 5 C 0.001818 -0.011224 -0.004762 0.003972 0.065610 0.012525 6 C 0.000562 -0.012161 -0.002363 -0.000444 0.012525 0.084023 7 H 0.001988 -0.001684 -0.000401 -0.000335 0.005352 0.027063 8 H -0.000678 -0.000199 -0.000206 0.000282 -0.002471 0.017655 9 C -0.001734 0.008668 0.004193 -0.000662 -0.060704 -0.248435 10 H -0.000195 -0.000411 0.000169 -0.000116 -0.001957 0.013319 11 C 0.000434 -0.002251 -0.000509 -0.000128 0.001033 0.055487 12 H 0.000000 0.000255 0.000057 -0.000015 0.000837 0.001943 13 H 0.000021 0.000494 0.000000 0.000043 0.001628 -0.006451 14 H 0.000032 -0.000359 -0.000058 -0.000016 -0.000962 0.009878 15 C -0.000501 -0.000222 -0.002527 0.003666 -0.004909 0.016288 16 H -0.000029 0.001590 0.000519 -0.000163 -0.000676 0.000800 17 H -0.000216 0.001451 0.000909 -0.000509 0.006193 -0.007508 18 H 0.000109 -0.005315 -0.002220 0.001936 -0.001587 0.005173 19 O -0.000855 0.003457 0.000417 0.000567 0.001260 -0.001602 20 O 0.000080 -0.000743 0.000241 -0.000654 -0.002817 0.000284 21 H -0.000052 0.000173 -0.000032 0.000185 0.000244 0.000408 7 8 9 10 11 12 1 H 0.001988 -0.000678 -0.001734 -0.000195 0.000434 0.000000 2 C -0.001684 -0.000199 0.008668 -0.000411 -0.002251 0.000255 3 H -0.000401 -0.000206 0.004193 0.000169 -0.000509 0.000057 4 H -0.000335 0.000282 -0.000662 -0.000116 -0.000128 -0.000015 5 C 0.005352 -0.002471 -0.060704 -0.001957 0.001033 0.000837 6 C 0.027063 0.017655 -0.248435 0.013319 0.055487 0.001943 7 H 0.009320 -0.001037 -0.031715 -0.000647 0.006269 -0.000453 8 H -0.001037 0.009656 -0.017518 0.001880 0.001038 -0.001075 9 C -0.031715 -0.017518 1.624429 -0.026445 -0.154467 -0.003313 10 H -0.000647 0.001880 -0.026445 -0.073473 0.004116 -0.000794 11 C 0.006269 0.001038 -0.154467 0.004116 0.000320 0.006641 12 H -0.000453 -0.001075 -0.003313 -0.000794 0.006641 0.002875 13 H -0.000175 0.000413 0.001239 0.000646 0.011464 0.000518 14 H 0.000764 -0.000167 -0.026631 -0.000934 0.016495 0.002011 15 C 0.002229 0.000512 0.004340 0.000425 0.000369 -0.000337 16 H -0.000628 0.000011 -0.002781 0.000140 0.000022 -0.000013 17 H -0.001469 -0.000199 -0.000283 -0.001573 -0.000399 0.000144 18 H 0.001835 0.000326 0.002612 -0.000260 0.000193 -0.000066 19 O -0.000892 0.000084 0.000495 0.000070 -0.000210 -0.000023 20 O -0.000217 0.000155 0.000530 -0.000004 -0.000042 0.000006 21 H 0.000046 0.000045 -0.000267 0.000025 0.000063 0.000004 13 14 15 16 17 18 1 H 0.000021 0.000032 -0.000501 -0.000029 -0.000216 0.000109 2 C 0.000494 -0.000359 -0.000222 0.001590 0.001451 -0.005315 3 H 0.000000 -0.000058 -0.002527 0.000519 0.000909 -0.002220 4 H 0.000043 -0.000016 0.003666 -0.000163 -0.000509 0.001936 5 C 0.001628 -0.000962 -0.004909 -0.000676 0.006193 -0.001587 6 C -0.006451 0.009878 0.016288 0.000800 -0.007508 0.005173 7 H -0.000175 0.000764 0.002229 -0.000628 -0.001469 0.001835 8 H 0.000413 -0.000167 0.000512 0.000011 -0.000199 0.000326 9 C 0.001239 -0.026631 0.004340 -0.002781 -0.000283 0.002612 10 H 0.000646 -0.000934 0.000425 0.000140 -0.001573 -0.000260 11 C 0.011464 0.016495 0.000369 0.000022 -0.000399 0.000193 12 H 0.000518 0.002011 -0.000337 -0.000013 0.000144 -0.000066 13 H 0.042245 -0.005740 -0.000267 -0.000093 0.000471 -0.000004 14 H -0.005740 0.015258 0.000028 0.000046 -0.000329 0.000090 15 C -0.000267 0.000028 0.015223 -0.001590 -0.005845 -0.000708 16 H -0.000093 0.000046 -0.001590 -0.000417 0.000938 -0.000842 17 H 0.000471 -0.000329 -0.005845 0.000938 0.001090 -0.006615 18 H -0.000004 0.000090 -0.000708 -0.000842 -0.006615 0.009532 19 O -0.000269 -0.000062 -0.003658 0.000122 0.000695 -0.002007 20 O 0.000047 -0.000012 0.001408 0.000070 0.000005 0.000492 21 H -0.000044 0.000025 -0.000639 0.000024 -0.000149 -0.000226 19 20 21 1 H -0.000855 0.000080 -0.000052 2 C 0.003457 -0.000743 0.000173 3 H 0.000417 0.000241 -0.000032 4 H 0.000567 -0.000654 0.000185 5 C 0.001260 -0.002817 0.000244 6 C -0.001602 0.000284 0.000408 7 H -0.000892 -0.000217 0.000046 8 H 0.000084 0.000155 0.000045 9 C 0.000495 0.000530 -0.000267 10 H 0.000070 -0.000004 0.000025 11 C -0.000210 -0.000042 0.000063 12 H -0.000023 0.000006 0.000004 13 H -0.000269 0.000047 -0.000044 14 H -0.000062 -0.000012 0.000025 15 C -0.003658 0.001408 -0.000639 16 H 0.000122 0.000070 0.000024 17 H 0.000695 0.000005 -0.000149 18 H -0.002007 0.000492 -0.000226 19 O -0.003267 0.000954 -0.000530 20 O 0.000954 0.002734 0.000511 21 H -0.000530 0.000511 -0.000190 Mulliken charges and spin densities: 1 2 1 H 0.234333 -0.001358 2 C -1.564557 0.001081 3 H 0.259024 -0.001811 4 H 0.274387 0.000311 5 C 2.320338 0.008404 6 C -0.296591 -0.033554 7 H 0.281737 0.015213 8 H 0.316729 0.008507 9 C -0.695801 1.071552 10 H 0.314292 -0.086018 11 C -0.863016 -0.054062 12 H 0.288991 0.009202 13 H 0.307643 0.046188 14 H 0.227666 0.009356 15 C -1.409194 0.023284 16 H 0.244769 -0.002949 17 H 0.272313 -0.013196 18 H 0.266897 0.002448 19 O -0.571323 -0.005252 20 O -0.375593 0.003028 21 H 0.166953 -0.000374 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.796812 -0.001777 5 C 2.320338 0.008404 6 C 0.301875 -0.009834 9 C -0.381509 0.985534 11 C -0.038715 0.010684 15 C -0.625215 0.009588 19 O -0.571323 -0.005252 20 O -0.208639 0.002653 Electronic spatial extent (au): = 1116.4184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2501 Y= -0.6874 Z= 1.5727 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8200 YY= -49.2089 ZZ= -50.0290 XY= -1.3611 XZ= 1.5518 YZ= 3.2674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1340 YY= 1.4771 ZZ= 0.6569 XY= -1.3611 XZ= 1.5518 YZ= 3.2674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8581 YYY= 15.8254 ZZZ= -2.8446 XYY= 6.1840 XXY= 4.7984 XXZ= 4.0539 XZZ= 3.3120 YZZ= 5.3589 YYZ= 9.2014 XYZ= 5.3773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.7010 YYYY= -354.1030 ZZZZ= -248.1897 XXXY= 2.0339 XXXZ= -2.5433 YYYX= 19.6239 YYYZ= 14.1191 ZZZX= 0.6095 ZZZY= 1.9713 XXYY= -215.1817 XXZZ= -182.4002 YYZZ= -101.8852 XXYZ= 3.4804 YYXZ= 9.6059 ZZXY= 7.9137 N-N= 4.164970299952D+02 E-N=-1.735627497889D+03 KE= 3.844615445976D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.17178 0.06129 0.05730 2 C(13) -0.00179 -2.00902 -0.71687 -0.67014 3 H(1) -0.00002 -0.06961 -0.02484 -0.02322 4 H(1) 0.00063 2.81774 1.00544 0.93990 5 C(13) 0.05497 61.79525 22.05008 20.61268 6 C(13) -0.02740 -30.80162 -10.99078 -10.27431 7 H(1) 0.00675 30.17569 10.76744 10.06553 8 H(1) 0.00672 30.03770 10.71820 10.01950 9 C(13) 0.03744 42.09307 15.01986 14.04074 10 H(1) -0.01343 -60.04461 -21.42541 -20.02873 11 C(13) -0.02711 -30.48068 -10.87627 -10.16726 12 H(1) 0.00871 38.95157 13.89889 12.99285 13 H(1) 0.03018 134.92063 48.14303 45.00468 14 H(1) 0.00604 27.01507 9.63965 9.01126 15 C(13) 0.00160 1.80292 0.64333 0.60139 16 H(1) 0.00004 0.17522 0.06252 0.05845 17 H(1) 0.00016 0.72656 0.25926 0.24235 18 H(1) -0.00009 -0.38736 -0.13822 -0.12921 19 O(17) -0.00053 0.32292 0.11522 0.10771 20 O(17) 0.00245 -1.48377 -0.52944 -0.49493 21 H(1) 0.00001 0.03796 0.01355 0.01266 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002297 -0.002387 0.000090 2 Atom 0.005469 -0.003205 -0.002264 3 Atom 0.002747 -0.000489 -0.002258 4 Atom 0.003156 -0.001586 -0.001570 5 Atom 0.068866 -0.029741 -0.039125 6 Atom 0.011248 -0.006783 -0.004465 7 Atom 0.003749 0.002677 -0.006426 8 Atom 0.000979 -0.007699 0.006720 9 Atom 0.047587 -0.032749 -0.014839 10 Atom -0.034288 -0.018744 0.053032 11 Atom -0.004653 0.014820 -0.010167 12 Atom -0.005611 0.003782 0.001829 13 Atom -0.007220 0.016025 -0.008805 14 Atom 0.006324 0.001371 -0.007695 15 Atom 0.009610 -0.007070 -0.002541 16 Atom 0.002738 -0.001797 -0.000941 17 Atom 0.006181 -0.008075 0.001893 18 Atom 0.003350 -0.002816 -0.000534 19 Atom 0.008312 -0.005525 -0.002787 20 Atom 0.000033 0.006775 -0.006808 21 Atom 0.001245 0.000559 -0.001804 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000607 -0.002798 0.000700 2 Atom -0.003596 -0.004731 0.001942 3 Atom -0.002386 -0.001081 0.000685 4 Atom -0.000066 -0.000888 0.000480 5 Atom 0.043813 0.023531 0.011390 6 Atom -0.004142 -0.009329 0.003457 7 Atom -0.012860 -0.004532 0.005630 8 Atom -0.001443 -0.013106 0.002502 9 Atom 0.563867 0.569440 0.528969 10 Atom 0.045668 -0.008176 -0.032367 11 Atom -0.000440 0.008659 0.001815 12 Atom -0.004733 0.004195 -0.012292 13 Atom -0.002049 0.001910 0.000803 14 Atom -0.013089 -0.000029 0.000661 15 Atom -0.003956 0.001148 0.002497 16 Atom -0.003288 0.003992 -0.002392 17 Atom 0.001040 0.009947 0.002860 18 Atom 0.000500 0.002704 0.000607 19 Atom 0.004803 -0.006261 0.001116 20 Atom 0.008830 -0.000837 0.000028 21 Atom 0.002544 0.000184 0.000672 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.376 -0.491 -0.459 -0.0619 0.9476 -0.3134 1 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.5740 0.2906 0.7655 Bcc 0.0043 2.305 0.823 0.769 0.8165 -0.1325 -0.5619 Baa -0.0047 -0.636 -0.227 -0.212 -0.0704 0.7151 -0.6955 2 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.5134 0.6238 0.5893 Bcc 0.0091 1.217 0.434 0.406 0.8552 -0.3156 -0.4111 Baa -0.0025 -1.345 -0.480 -0.448 0.1094 -0.1996 0.9738 3 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.4886 0.8639 0.1221 Bcc 0.0043 2.274 0.811 0.758 0.8656 -0.4625 -0.1921 Baa -0.0021 -1.135 -0.405 -0.379 0.1179 -0.6513 0.7496 4 H(1) Bbb -0.0012 -0.638 -0.228 -0.213 0.1414 0.7581 0.6366 Bcc 0.0033 1.773 0.633 0.591 0.9829 -0.0310 -0.1815 Baa -0.0478 -6.419 -2.291 -2.141 -0.2021 0.8233 -0.5304 5 C(13) Bbb -0.0429 -5.758 -2.055 -1.921 -0.3483 0.4458 0.8246 Bcc 0.0907 12.177 4.345 4.062 0.9153 0.3514 0.1967 Baa -0.0098 -1.315 -0.469 -0.438 0.2334 -0.5771 0.7826 6 C(13) Bbb -0.0070 -0.933 -0.333 -0.311 0.4136 0.7873 0.4573 Bcc 0.0167 2.247 0.802 0.750 0.8801 -0.2170 -0.4224 Baa -0.0101 -5.413 -1.931 -1.806 0.5167 0.7210 -0.4618 7 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 0.5119 0.1723 0.8416 Bcc 0.0182 9.697 3.460 3.235 0.6863 -0.6712 -0.2801 Baa -0.0097 -5.167 -1.844 -1.724 0.7360 -0.2553 0.6270 8 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.2683 0.9603 0.0761 Bcc 0.0176 9.384 3.349 3.130 -0.6215 0.1122 0.7753 Baa -0.5580 -74.876 -26.718 -24.976 0.7307 -0.6738 -0.1099 9 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 -0.3215 -0.4816 0.8153 Bcc 1.1098 148.928 53.141 49.677 0.6023 0.5604 0.5685 Baa -0.0747 -39.831 -14.213 -13.286 0.7326 -0.6695 -0.1228 10 H(1) Bbb 0.0028 1.510 0.539 0.504 0.6313 0.6009 0.4902 Bcc 0.0718 38.321 13.674 12.783 -0.2544 -0.4367 0.8629 Baa -0.0166 -2.226 -0.794 -0.743 -0.5875 -0.0549 0.8073 11 C(13) Bbb 0.0016 0.220 0.078 0.073 0.8091 -0.0536 0.5852 Bcc 0.0150 2.007 0.716 0.669 0.0111 0.9971 0.0759 Baa -0.0095 -5.086 -1.815 -1.696 0.0564 0.6880 0.7235 12 H(1) Bbb -0.0074 -3.937 -1.405 -1.313 0.9611 0.1588 -0.2259 Bcc 0.0169 9.023 3.220 3.010 -0.2703 0.7081 -0.6523 Baa -0.0102 -5.446 -1.943 -1.817 -0.5710 -0.0697 0.8180 13 H(1) Bbb -0.0060 -3.209 -1.145 -1.070 0.8166 0.0550 0.5746 Bcc 0.0162 8.654 3.088 2.887 -0.0850 0.9961 0.0255 Baa -0.0096 -5.123 -1.828 -1.709 0.6145 0.7481 -0.2504 14 H(1) Bbb -0.0076 -4.042 -1.442 -1.348 0.1731 0.1817 0.9680 Bcc 0.0172 9.165 3.270 3.057 0.7697 -0.6382 -0.0179 Baa -0.0091 -1.217 -0.434 -0.406 0.2139 0.8993 -0.3816 15 C(13) Bbb -0.0015 -0.195 -0.070 -0.065 0.0407 0.3821 0.9232 Bcc 0.0105 1.413 0.504 0.471 0.9760 -0.2130 0.0451 Baa -0.0038 -2.028 -0.724 -0.676 -0.0390 0.7390 0.6726 16 H(1) Bbb -0.0033 -1.781 -0.636 -0.594 0.6469 0.5317 -0.5467 Bcc 0.0071 3.809 1.359 1.271 0.7616 -0.4137 0.4988 Baa -0.0092 -4.897 -1.747 -1.633 0.2105 0.8840 -0.4175 17 H(1) Bbb -0.0053 -2.848 -1.016 -0.950 -0.6057 0.4532 0.6540 Bcc 0.0145 7.744 2.763 2.583 0.7673 0.1152 0.6308 Baa -0.0030 -1.588 -0.567 -0.530 0.0493 0.9552 -0.2919 18 H(1) Bbb -0.0018 -0.976 -0.348 -0.326 -0.4653 0.2806 0.8395 Bcc 0.0048 2.564 0.915 0.855 0.8838 0.0944 0.4583 Baa -0.0090 0.648 0.231 0.216 -0.4017 0.7386 -0.5413 19 O(17) Bbb -0.0031 0.223 0.079 0.074 0.1483 0.6358 0.7575 Bcc 0.0120 -0.871 -0.311 -0.290 0.9037 0.2240 -0.3649 Baa -0.0072 0.524 0.187 0.175 0.4309 -0.2733 0.8600 20 O(17) Bbb -0.0056 0.407 0.145 0.136 0.7014 -0.4981 -0.5097 Bcc 0.0129 -0.931 -0.332 -0.311 0.5677 0.8229 -0.0230 Baa -0.0022 -1.153 -0.412 -0.385 0.3406 -0.5130 0.7880 21 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.5760 0.5485 0.6061 Bcc 0.0035 1.885 0.673 0.629 0.7431 0.6603 0.1087 --------------------------------------------------------------------------------- 1\1\GINC-NODE377\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M003\\0,2\H,1.50728749 78,-0.9505531131,-1.9275873685\C,1.6961396404,-1.0520000306,-0.8590904 344\H,1.7773987398,-2.1122362585,-0.6180183768\H,2.6454118481,-0.57279 02331,-0.6274214188\C,0.5679869583,-0.4164825365,-0.0585506155\C,-0.79 293695,-1.0099810343,-0.4966878513\H,-0.6934901686,-2.0939776575,-0.40 26409786\H,-0.9054231546,-0.7869145217,-1.561848014\C,-1.9885481917,-0 .5411406295,0.2513290492\H,-2.2617323155,-1.0579265959,1.16240812\C,-2 .6901953682,0.721053009,-0.0893343766\H,-2.7127310112,0.8826435648,-1. 1695081549\H,-2.1790274751,1.5943674418,0.3359758069\H,-3.7141189682,0 .7282041956,0.2853563361\C,0.7915351543,-0.5688550705,1.4397425616\H,0 .7483211897,-1.6223078645,1.7173396475\H,0.0212991872,-0.0378815077,1. 9993696484\H,1.7698288899,-0.1856128057,1.726011727\O,0.4302421494,0.9 691189049,-0.4159404313\O,1.6256795303,1.6742258185,-0.0945587659\H,1. 353654818,2.1655549244,0.6863568898\\Version=EM64L-G09RevD.01\State=2- A\HF=-386.7948411\S2=0.754908\S2-1=0.\S2A=0.750018\RMSD=5.435e-09\RMSF =3.840e-06\Dipole=-0.0777578,-0.2774023,0.6186019\Quadrupole=-1.502851 8,1.0355421,0.4673096,-0.9641655,1.1911936,2.472659\PG=C01 [X(C6H13O2) ]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 6 days 7 hours 30 minutes 22.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 04:37:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "2-mp-15-p03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5072874978,-0.9505531131,-1.9275873685 C,0,1.6961396404,-1.0520000306,-0.8590904344 H,0,1.7773987398,-2.1122362585,-0.6180183768 H,0,2.6454118481,-0.5727902331,-0.6274214188 C,0,0.5679869583,-0.4164825365,-0.0585506155 C,0,-0.79293695,-1.0099810343,-0.4966878513 H,0,-0.6934901686,-2.0939776575,-0.4026409786 H,0,-0.9054231546,-0.7869145217,-1.561848014 C,0,-1.9885481917,-0.5411406295,0.2513290492 H,0,-2.2617323155,-1.0579265959,1.16240812 C,0,-2.6901953682,0.721053009,-0.0893343766 H,0,-2.7127310112,0.8826435648,-1.1695081549 H,0,-2.1790274751,1.5943674418,0.3359758069 H,0,-3.7141189682,0.7282041956,0.2853563361 C,0,0.7915351543,-0.5688550705,1.4397425616 H,0,0.7483211897,-1.6223078645,1.7173396475 H,0,0.0212991872,-0.0378815077,1.9993696484 H,0,1.7698288899,-0.1856128057,1.726011727 O,0,0.4302421494,0.9691189049,-0.4159404313 O,0,1.6256795303,1.6742258185,-0.0945587659 H,0,1.353654818,2.1655549244,0.6863568898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5223 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.548 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4376 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4862 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4837 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0977 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4246 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6759 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5948 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3839 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4271 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1759 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.526 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0365 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5251 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.0383 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6689 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.4117 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.8046 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.0213 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.7248 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.3497 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.184 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0521 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0584 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.4264 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 122.2235 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.6869 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.2605 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5697 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.7625 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.9646 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.6294 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.3945 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9647 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6527 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.8166 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1746 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.982 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.1701 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9114 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.4584 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.3314 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.8267 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.7879 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.6999 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.7953 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -177.8193 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.4874 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.0174 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.368 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 53.9872 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -60.0445 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 176.6925 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.4251 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 175.5433 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.2802 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 170.9694 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 56.9377 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.3254 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.2988 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.2571 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.0095 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 58.2758 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -61.1684 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.5841 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 171.7523 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 52.3082 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.9393 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.102 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.0829 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.7033 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -86.7559 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 83.7831 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 33.8186 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -155.6425 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 151.7287 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -37.7324 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 37.2275 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -80.8826 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 158.856 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -152.2572 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 89.6326 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -30.6287 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -105.7379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1 0 1.507287 -0.950553 -1.927587 2 6 0 1.696140 -1.052000 -0.859090 3 1 0 1.777399 -2.112236 -0.618018 4 1 0 2.645412 -0.572790 -0.627421 5 6 0 0.567987 -0.416483 -0.058551 6 6 0 -0.792937 -1.009981 -0.496688 7 1 0 -0.693490 -2.093978 -0.402641 8 1 0 -0.905423 -0.786915 -1.561848 9 6 0 -1.988548 -0.541141 0.251329 10 1 0 -2.261732 -1.057927 1.162408 11 6 0 -2.690195 0.721053 -0.089334 12 1 0 -2.712731 0.882644 -1.169508 13 1 0 -2.179027 1.594367 0.335976 14 1 0 -3.714119 0.728204 0.285356 15 6 0 0.791535 -0.568855 1.439743 16 1 0 0.748321 -1.622308 1.717340 17 1 0 0.021299 -0.037882 1.999370 18 1 0 1.769829 -0.185613 1.726012 19 8 0 0.430242 0.969119 -0.415940 20 8 0 1.625680 1.674226 -0.094559 21 1 0 1.353655 2.165555 0.686357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089790 0.000000 3 H 1.771282 1.090330 0.000000 4 H 1.768746 1.088315 1.767323 0.000000 5 C 2.158892 1.522326 2.156678 2.159569 0.000000 6 C 2.709619 2.515672 2.799342 3.468497 1.548005 7 H 2.911409 2.646582 2.480325 3.675977 2.126902 8 H 2.445755 2.707816 3.137646 3.677966 2.137302 9 C 4.139585 3.882130 4.172105 4.716650 2.578262 10 H 4.874947 4.444237 4.538289 5.245847 3.147936 11 C 4.877735 4.793347 5.316618 5.516545 3.451186 12 H 4.663030 4.824660 5.425377 5.578695 3.699333 13 H 5.018890 4.842351 5.504755 5.375865 3.427135 14 H 5.914257 5.809456 6.248276 6.555104 4.445786 15 C 3.463655 2.517215 2.754693 2.776696 1.522522 16 H 3.783223 2.803855 2.598640 3.193485 2.154141 17 H 4.296757 3.464725 3.773268 3.751283 2.162693 18 H 3.742038 2.727418 3.034207 2.540708 2.163883 19 O 2.670252 2.425655 3.369038 2.707247 1.437565 20 O 3.203666 2.832275 3.825483 2.524456 2.343304 21 H 4.070189 3.585856 4.492266 3.300482 2.799835 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.094065 1.759855 0.000000 9 C 1.486212 2.125125 2.126306 0.000000 10 H 2.216361 2.445846 3.055257 1.082480 0.000000 11 C 2.600386 3.465457 2.761824 1.483743 2.217027 12 H 2.778547 3.677729 2.491529 2.137845 3.067091 13 H 3.065486 4.044288 3.300653 2.145657 2.779297 14 H 3.488006 4.190734 3.687346 2.142426 2.463516 15 C 2.540651 2.815258 3.454962 3.023567 3.104601 16 H 2.766286 2.606839 3.766407 3.287638 3.112378 17 H 2.799689 3.241622 3.755281 2.710794 2.636898 18 H 3.491095 3.773720 4.281187 4.052960 4.163180 19 O 2.327987 3.262746 2.486113 2.928597 3.721132 20 O 3.635434 4.435405 3.823170 4.253249 4.914936 21 H 4.011419 4.849777 4.344529 4.322704 4.867081 11 12 13 14 15 11 C 0.000000 12 H 1.092426 0.000000 13 H 1.097661 1.748677 0.000000 14 H 1.090350 1.772924 1.763323 0.000000 15 C 4.015518 4.603794 3.836936 4.828653 0.000000 16 H 4.536387 5.156312 4.563391 5.242982 1.090271 17 H 3.505834 4.285332 3.205082 4.180679 1.090128 18 H 4.899933 5.442293 4.549065 5.743190 1.088983 19 O 3.147275 3.233206 2.786503 4.210176 2.437100 20 O 4.419880 4.539155 3.829822 5.436243 2.842761 21 H 4.363600 4.650332 3.595673 5.282907 2.891464 16 17 18 19 20 16 H 0.000000 17 H 1.765930 0.000000 18 H 1.762852 1.775924 0.000000 19 O 3.371580 2.648586 2.777743 0.000000 20 O 3.862624 3.144819 2.606579 1.424617 0.000000 21 H 3.972060 2.890382 2.604241 1.870617 0.961889 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.570008 -0.977537 -1.849264 2 6 0 1.725341 -1.068848 -0.774473 3 1 0 1.792745 -2.126945 -0.520096 4 1 0 2.669932 -0.592680 -0.518657 5 6 0 0.577000 -0.418515 -0.015621 6 6 0 -0.773391 -1.008773 -0.489286 7 1 0 -0.683437 -2.092275 -0.381052 8 1 0 -0.851763 -0.796253 -1.559646 9 6 0 -1.988553 -0.525269 0.216713 10 1 0 -2.292707 -1.030895 1.124235 11 6 0 -2.671761 0.737279 -0.158375 12 1 0 -2.660136 0.887654 -1.240340 13 1 0 -2.168623 1.612065 0.273436 14 1 0 -3.706646 0.754226 0.184537 15 6 0 0.753505 -0.556438 1.490332 16 1 0 0.695416 -1.606655 1.777315 17 1 0 -0.030328 -0.015219 2.020489 18 1 0 1.724846 -0.175823 1.802602 19 8 0 0.458678 0.964027 -0.391348 20 8 0 1.647925 1.665607 -0.040621 21 1 0 1.355023 2.166653 0.726447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7446363 1.4640446 1.2383342 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.5104504256 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. Nuclear repulsion after empirical dispersion term = 416.4970299952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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(UwB97XD) = -386.794841087 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.11145461D+03 **** Warning!!: The largest beta MO coefficient is 0.10547238D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.45D+01 1.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.86D+00 2.37D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.97D-01 7.98D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 7.64D-03 9.35D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 8.44D-05 7.64D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 7.20D-07 7.49D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 6.81D-09 6.99D-06. 41 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 6.50D-11 4.72D-07. 5 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 6.04D-13 5.30D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.17D-14 7.41D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.58D-15 2.78D-09. 3 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 1.04D-15 3.71D-09. 3 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 1.94D-15 6.02D-09. 3 vectors produced by pass 13 Test12= 6.25D-14 1.52D-09 XBig12= 3.75D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 502 with 66 vectors. Isotropic polarizability for W= 0.000000 85.63 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.30591 -19.30554 -10.34929 -10.28991 -10.28674 Alpha occ. eigenvalues -- -10.27587 -10.27239 -10.27010 -1.23065 -1.01981 Alpha occ. eigenvalues -- -0.90019 -0.86235 -0.79495 -0.78789 -0.69039 Alpha occ. eigenvalues -- -0.65003 -0.60824 -0.57949 -0.55345 -0.53620 Alpha occ. eigenvalues -- -0.52860 -0.50458 -0.49259 -0.47995 -0.46921 Alpha occ. eigenvalues -- -0.46565 -0.44692 -0.43665 -0.42422 -0.41993 Alpha occ. eigenvalues -- -0.37977 -0.35269 -0.26558 Alpha virt. eigenvalues -- 0.02861 0.03532 0.03679 0.03995 0.05187 Alpha virt. eigenvalues -- 0.05486 0.05570 0.05961 0.06213 0.07559 Alpha virt. eigenvalues -- 0.07684 0.08148 0.08457 0.10111 0.10537 Alpha virt. eigenvalues -- 0.10882 0.11623 0.11906 0.12465 0.12731 Alpha virt. eigenvalues -- 0.12962 0.13572 0.13913 0.14071 0.14277 Alpha virt. eigenvalues -- 0.15224 0.15564 0.15755 0.16136 0.16497 Alpha virt. eigenvalues -- 0.16810 0.16986 0.17469 0.18476 0.19030 Alpha virt. eigenvalues -- 0.19925 0.20950 0.21212 0.21965 0.22936 Alpha virt. eigenvalues -- 0.23137 0.23344 0.23498 0.24547 0.24669 Alpha virt. eigenvalues -- 0.25188 0.25548 0.26178 0.27067 0.27764 Alpha virt. eigenvalues -- 0.27853 0.28686 0.29321 0.29699 0.30612 Alpha virt. eigenvalues -- 0.30960 0.31372 0.31783 0.32349 0.32620 Alpha virt. eigenvalues -- 0.33261 0.33551 0.33891 0.34693 0.35325 Alpha virt. eigenvalues -- 0.35422 0.35641 0.36451 0.36903 0.37516 Alpha virt. eigenvalues -- 0.37766 0.38323 0.38492 0.38922 0.39579 Alpha virt. eigenvalues -- 0.39680 0.40096 0.40300 0.41251 0.41721 Alpha virt. eigenvalues -- 0.42014 0.42763 0.43153 0.43597 0.43758 Alpha virt. eigenvalues -- 0.43866 0.44468 0.44743 0.45522 0.45897 Alpha virt. eigenvalues -- 0.46179 0.47061 0.47114 0.47737 0.47997 Alpha virt. eigenvalues -- 0.48658 0.49033 0.49742 0.50050 0.50286 Alpha virt. eigenvalues -- 0.50979 0.51784 0.52280 0.52555 0.52699 Alpha virt. eigenvalues -- 0.53651 0.54223 0.54812 0.55349 0.55674 Alpha virt. eigenvalues -- 0.56018 0.56808 0.56982 0.57397 0.58303 Alpha virt. eigenvalues -- 0.58627 0.59087 0.60038 0.60075 0.60900 Alpha virt. eigenvalues -- 0.62027 0.62132 0.62804 0.63821 0.64374 Alpha virt. eigenvalues -- 0.64911 0.65539 0.66787 0.67200 0.67858 Alpha virt. eigenvalues -- 0.67993 0.69441 0.70110 0.70237 0.71253 Alpha virt. eigenvalues -- 0.71885 0.72693 0.73925 0.75001 0.75259 Alpha virt. eigenvalues -- 0.76256 0.76936 0.77353 0.77614 0.78391 Alpha virt. eigenvalues -- 0.79281 0.79397 0.79946 0.81763 0.82050 Alpha virt. eigenvalues -- 0.82307 0.83409 0.83851 0.84220 0.85442 Alpha virt. eigenvalues -- 0.85553 0.86017 0.86324 0.86545 0.87511 Alpha virt. eigenvalues -- 0.88205 0.88400 0.89449 0.89757 0.89918 Alpha virt. eigenvalues -- 0.91002 0.91141 0.92075 0.92959 0.92990 Alpha virt. eigenvalues -- 0.93859 0.94083 0.95007 0.95620 0.96346 Alpha virt. eigenvalues -- 0.96559 0.97469 0.97785 0.98074 0.98740 Alpha virt. eigenvalues -- 0.99510 0.99622 1.01094 1.01279 1.01881 Alpha virt. eigenvalues -- 1.02370 1.03048 1.03893 1.04628 1.05261 Alpha virt. eigenvalues -- 1.06280 1.06443 1.07636 1.08000 1.09415 Alpha virt. eigenvalues -- 1.09691 1.10722 1.11368 1.11781 1.12751 Alpha virt. eigenvalues -- 1.12874 1.13853 1.14552 1.14982 1.15379 Alpha virt. eigenvalues -- 1.16388 1.16562 1.17336 1.18450 1.18744 Alpha virt. eigenvalues -- 1.19298 1.21336 1.21923 1.22182 1.23384 Alpha virt. eigenvalues -- 1.23606 1.24102 1.25327 1.25502 1.26144 Alpha virt. eigenvalues -- 1.27246 1.28116 1.28224 1.29134 1.30158 Alpha virt. eigenvalues -- 1.30676 1.31028 1.31556 1.32310 1.33927 Alpha virt. eigenvalues -- 1.34129 1.35235 1.36081 1.36779 1.37581 Alpha virt. eigenvalues -- 1.38732 1.39675 1.39768 1.41258 1.41923 Alpha virt. eigenvalues -- 1.43332 1.43453 1.44643 1.44894 1.45264 Alpha virt. eigenvalues -- 1.46207 1.47621 1.48228 1.48579 1.49703 Alpha virt. eigenvalues -- 1.50358 1.50651 1.52097 1.52570 1.53842 Alpha virt. eigenvalues -- 1.54247 1.54829 1.55480 1.56495 1.56809 Alpha virt. eigenvalues -- 1.56974 1.57751 1.58610 1.58990 1.60030 Alpha virt. eigenvalues -- 1.60371 1.60825 1.61833 1.62722 1.62930 Alpha virt. eigenvalues -- 1.63014 1.63823 1.64041 1.65716 1.66165 Alpha virt. eigenvalues -- 1.66345 1.67560 1.68376 1.68533 1.69909 Alpha virt. eigenvalues -- 1.70580 1.71056 1.72059 1.73231 1.73450 Alpha virt. eigenvalues -- 1.74453 1.75135 1.76431 1.77004 1.77871 Alpha virt. eigenvalues -- 1.78490 1.79540 1.80283 1.81110 1.81333 Alpha virt. eigenvalues -- 1.81955 1.83445 1.83957 1.84149 1.85465 Alpha virt. eigenvalues -- 1.86630 1.87133 1.89004 1.89548 1.90222 Alpha virt. eigenvalues -- 1.91252 1.91897 1.93007 1.93971 1.95604 Alpha virt. eigenvalues -- 1.95806 1.96788 1.97612 1.97771 1.99789 Alpha virt. eigenvalues -- 2.00174 2.01519 2.02321 2.03680 2.04376 Alpha virt. eigenvalues -- 2.04973 2.06498 2.06877 2.08076 2.09333 Alpha virt. eigenvalues -- 2.11374 2.11884 2.12849 2.14169 2.14346 Alpha virt. eigenvalues -- 2.14935 2.16250 2.17154 2.17319 2.17898 Alpha virt. eigenvalues -- 2.18897 2.21057 2.22273 2.22936 2.24192 Alpha virt. eigenvalues -- 2.24805 2.25196 2.27193 2.29472 2.30954 Alpha virt. eigenvalues -- 2.32031 2.33066 2.34077 2.35388 2.36565 Alpha virt. eigenvalues -- 2.38046 2.38950 2.39522 2.40185 2.43263 Alpha virt. eigenvalues -- 2.44046 2.45267 2.46303 2.47351 2.49911 Alpha virt. eigenvalues -- 2.50830 2.53755 2.55707 2.57547 2.58230 Alpha virt. eigenvalues -- 2.60313 2.61279 2.66791 2.70415 2.71185 Alpha virt. eigenvalues -- 2.73169 2.75461 2.76203 2.77053 2.78046 Alpha virt. eigenvalues -- 2.82216 2.85806 2.87833 2.92967 2.94941 Alpha virt. eigenvalues -- 2.96769 3.00168 3.02472 3.04209 3.04501 Alpha virt. eigenvalues -- 3.08976 3.11232 3.12725 3.13818 3.16819 Alpha virt. eigenvalues -- 3.19074 3.19663 3.22540 3.24036 3.26678 Alpha virt. eigenvalues -- 3.26844 3.28435 3.29935 3.32485 3.33633 Alpha virt. eigenvalues -- 3.35946 3.36392 3.37350 3.39377 3.40876 Alpha virt. eigenvalues -- 3.41617 3.42288 3.43514 3.44284 3.45293 Alpha virt. eigenvalues -- 3.46024 3.46947 3.48282 3.50641 3.51318 Alpha virt. eigenvalues -- 3.52377 3.53543 3.55679 3.56420 3.56914 Alpha virt. eigenvalues -- 3.57826 3.59596 3.60301 3.60398 3.62350 Alpha virt. eigenvalues -- 3.63017 3.64229 3.66079 3.66698 3.67688 Alpha virt. eigenvalues -- 3.67929 3.68908 3.70268 3.71427 3.72645 Alpha virt. eigenvalues -- 3.73052 3.73992 3.75136 3.76320 3.77431 Alpha virt. eigenvalues -- 3.77745 3.79548 3.80589 3.81692 3.82668 Alpha virt. eigenvalues -- 3.83772 3.85635 3.87144 3.87647 3.88129 Alpha virt. eigenvalues -- 3.89902 3.90408 3.91956 3.93310 3.94007 Alpha virt. eigenvalues -- 3.95407 3.97867 3.98804 3.99460 4.00888 Alpha virt. eigenvalues -- 4.01385 4.02820 4.04194 4.05379 4.06042 Alpha virt. eigenvalues -- 4.06830 4.08452 4.10153 4.10597 4.12218 Alpha virt. eigenvalues -- 4.14202 4.14805 4.15420 4.16816 4.17720 Alpha virt. eigenvalues -- 4.18794 4.19021 4.22262 4.23172 4.24034 Alpha virt. eigenvalues -- 4.26251 4.27267 4.27878 4.30303 4.31574 Alpha virt. eigenvalues -- 4.32421 4.34272 4.36007 4.37483 4.38361 Alpha virt. eigenvalues -- 4.41076 4.43214 4.45225 4.46003 4.47260 Alpha virt. eigenvalues -- 4.47730 4.50032 4.50851 4.52461 4.52540 Alpha virt. eigenvalues -- 4.54806 4.56466 4.57686 4.58743 4.60020 Alpha virt. eigenvalues -- 4.60906 4.61679 4.63546 4.65252 4.65535 Alpha virt. eigenvalues -- 4.67232 4.68150 4.68272 4.70131 4.71846 Alpha virt. eigenvalues -- 4.73367 4.75258 4.75683 4.77733 4.79147 Alpha virt. eigenvalues -- 4.81389 4.83403 4.84638 4.87422 4.87909 Alpha virt. eigenvalues -- 4.89123 4.90493 4.92882 4.94408 4.96583 Alpha virt. eigenvalues -- 4.96872 4.98256 5.00669 5.02977 5.04902 Alpha virt. eigenvalues -- 5.05477 5.06883 5.08343 5.09307 5.11637 Alpha virt. eigenvalues -- 5.13056 5.13926 5.14794 5.15894 5.17999 Alpha virt. eigenvalues -- 5.18725 5.19770 5.21846 5.23150 5.23988 Alpha virt. eigenvalues -- 5.25853 5.26871 5.28338 5.29473 5.29955 Alpha virt. eigenvalues -- 5.31173 5.32945 5.33834 5.34751 5.38159 Alpha virt. eigenvalues -- 5.41489 5.42474 5.43289 5.44960 5.47298 Alpha virt. eigenvalues -- 5.50694 5.53938 5.54578 5.56100 5.57800 Alpha virt. eigenvalues -- 5.59608 5.62042 5.66008 5.67957 5.72356 Alpha virt. eigenvalues -- 5.78439 5.80363 5.84105 5.85472 5.86725 Alpha virt. eigenvalues -- 5.90310 5.93120 5.93808 5.95611 5.97497 Alpha virt. eigenvalues -- 5.98508 6.00651 6.04778 6.06820 6.07538 Alpha virt. eigenvalues -- 6.12660 6.14388 6.22897 6.33097 6.36579 Alpha virt. eigenvalues -- 6.40953 6.42227 6.46820 6.50738 6.54236 Alpha virt. eigenvalues -- 6.59349 6.61260 6.65136 6.68121 6.70021 Alpha virt. eigenvalues -- 6.73639 6.74060 6.77720 6.82297 6.86912 Alpha virt. eigenvalues -- 6.95465 6.97534 6.98274 7.03738 7.07527 Alpha virt. eigenvalues -- 7.13120 7.17690 7.23694 7.35477 7.43220 Alpha virt. eigenvalues -- 7.54331 7.64868 7.80326 7.88326 8.26801 Alpha virt. eigenvalues -- 8.44631 15.58264 15.84731 16.32611 17.19313 Alpha virt. eigenvalues -- 17.50841 17.92072 18.88704 19.73924 Beta occ. eigenvalues -- -19.30584 -19.30560 -10.34794 -10.28763 -10.27880 Beta occ. eigenvalues -- -10.27581 -10.27311 -10.27011 -1.23048 -1.01884 Beta occ. eigenvalues -- -0.89161 -0.85073 -0.79433 -0.78578 -0.67833 Beta occ. eigenvalues -- -0.63788 -0.60737 -0.57672 -0.55065 -0.52981 Beta occ. eigenvalues -- -0.52430 -0.50230 -0.47968 -0.47816 -0.46839 Beta occ. eigenvalues -- -0.46428 -0.44524 -0.43204 -0.41971 -0.41343 Beta occ. eigenvalues -- -0.37915 -0.35233 Beta virt. eigenvalues -- 0.02296 0.03055 0.03783 0.03908 0.04205 Beta virt. eigenvalues -- 0.05365 0.05757 0.05828 0.06291 0.06375 Beta virt. eigenvalues -- 0.07739 0.07929 0.08422 0.08681 0.10271 Beta virt. eigenvalues -- 0.10674 0.11505 0.11755 0.12211 0.12756 Beta virt. eigenvalues -- 0.12949 0.13165 0.13720 0.14102 0.14296 Beta virt. eigenvalues -- 0.14421 0.15566 0.15823 0.15925 0.16372 Beta virt. eigenvalues -- 0.16853 0.17043 0.17258 0.17714 0.18669 Beta virt. eigenvalues -- 0.19178 0.20090 0.21138 0.21335 0.22120 Beta virt. eigenvalues -- 0.23189 0.23400 0.23481 0.23750 0.24763 Beta virt. eigenvalues -- 0.24825 0.25568 0.25814 0.26331 0.27339 Beta virt. eigenvalues -- 0.28016 0.28165 0.29040 0.29519 0.29838 Beta virt. eigenvalues -- 0.30777 0.31103 0.31548 0.31980 0.32532 Beta virt. eigenvalues -- 0.32906 0.33447 0.33738 0.34120 0.35055 Beta virt. eigenvalues -- 0.35454 0.35561 0.35921 0.36508 0.37023 Beta virt. eigenvalues -- 0.37610 0.37873 0.38506 0.38732 0.39165 Beta virt. eigenvalues -- 0.39679 0.39810 0.40383 0.40441 0.41397 Beta virt. eigenvalues -- 0.41833 0.42236 0.42926 0.43316 0.43698 Beta virt. eigenvalues -- 0.43867 0.44006 0.44669 0.45040 0.45849 Beta virt. eigenvalues -- 0.46020 0.46431 0.47226 0.47314 0.47853 Beta virt. eigenvalues -- 0.48225 0.48832 0.49306 0.49810 0.50215 Beta virt. eigenvalues -- 0.50453 0.51274 0.51841 0.52316 0.52781 Beta virt. eigenvalues -- 0.52847 0.53758 0.54285 0.55003 0.55484 Beta virt. eigenvalues -- 0.55804 0.56097 0.56880 0.57138 0.57605 Beta virt. eigenvalues -- 0.58411 0.58679 0.59257 0.60133 0.60446 Beta virt. eigenvalues -- 0.60924 0.62080 0.62380 0.62950 0.63894 Beta virt. eigenvalues -- 0.64424 0.65127 0.65629 0.67002 0.67262 Beta virt. eigenvalues -- 0.67827 0.68047 0.69850 0.70191 0.70306 Beta virt. eigenvalues -- 0.71503 0.72062 0.72698 0.74002 0.75054 Beta virt. eigenvalues -- 0.75371 0.76300 0.77044 0.77353 0.77811 Beta virt. eigenvalues -- 0.78489 0.79348 0.79513 0.79976 0.81876 Beta virt. eigenvalues -- 0.82167 0.82380 0.83506 0.83909 0.84284 Beta virt. eigenvalues -- 0.85472 0.85582 0.86143 0.86434 0.86602 Beta virt. eigenvalues -- 0.87609 0.88293 0.88431 0.89543 0.89816 Beta virt. eigenvalues -- 0.90018 0.91048 0.91206 0.92159 0.93036 Beta virt. eigenvalues -- 0.93054 0.93908 0.94141 0.95231 0.95681 Beta virt. eigenvalues -- 0.96427 0.96667 0.97533 0.97874 0.98170 Beta virt. eigenvalues -- 0.98837 0.99559 0.99698 1.01197 1.01450 Beta virt. eigenvalues -- 1.01883 1.02488 1.03059 1.03969 1.04786 Beta virt. eigenvalues -- 1.05337 1.06354 1.06654 1.07767 1.08120 Beta virt. eigenvalues -- 1.09465 1.09820 1.10792 1.11403 1.11957 Beta virt. eigenvalues -- 1.12741 1.12981 1.13881 1.14757 1.15038 Beta virt. eigenvalues -- 1.15681 1.16493 1.16662 1.17484 1.18514 Beta virt. eigenvalues -- 1.18899 1.19409 1.21388 1.22025 1.22210 Beta virt. eigenvalues -- 1.23524 1.23677 1.24187 1.25322 1.25611 Beta virt. eigenvalues -- 1.26257 1.27217 1.28177 1.28311 1.29194 Beta virt. eigenvalues -- 1.30329 1.30739 1.31064 1.31639 1.32390 Beta virt. eigenvalues -- 1.34000 1.34239 1.35286 1.36161 1.36805 Beta virt. eigenvalues -- 1.37648 1.38760 1.39768 1.39845 1.41317 Beta virt. eigenvalues -- 1.42009 1.43356 1.43541 1.44720 1.44983 Beta virt. eigenvalues -- 1.45305 1.46305 1.47784 1.48427 1.48812 Beta virt. eigenvalues -- 1.49759 1.50506 1.50688 1.52312 1.52828 Beta virt. eigenvalues -- 1.53961 1.54427 1.54971 1.55626 1.56564 Beta virt. eigenvalues -- 1.56948 1.57118 1.58053 1.58652 1.59058 Beta virt. eigenvalues -- 1.60115 1.60440 1.61054 1.61991 1.62893 Beta virt. eigenvalues -- 1.63004 1.63290 1.63823 1.64210 1.65880 Beta virt. eigenvalues -- 1.66328 1.66454 1.67701 1.68496 1.68625 Beta virt. eigenvalues -- 1.70059 1.70652 1.71261 1.72189 1.73432 Beta virt. eigenvalues -- 1.73706 1.74604 1.75252 1.76509 1.77140 Beta virt. eigenvalues -- 1.77975 1.78594 1.79789 1.80414 1.81198 Beta virt. eigenvalues -- 1.81476 1.82197 1.83610 1.84060 1.84311 Beta virt. eigenvalues -- 1.85573 1.86725 1.87410 1.89024 1.89826 Beta virt. eigenvalues -- 1.90404 1.91352 1.92077 1.93099 1.94130 Beta virt. eigenvalues -- 1.95801 1.96046 1.97028 1.97782 1.97903 Beta virt. eigenvalues -- 2.00145 2.00346 2.01828 2.02388 2.03760 Beta virt. eigenvalues -- 2.04420 2.05100 2.06620 2.07090 2.08214 Beta virt. eigenvalues -- 2.09426 2.11511 2.11923 2.13112 2.14342 Beta virt. eigenvalues -- 2.14500 2.15119 2.16416 2.17249 2.17554 Beta virt. eigenvalues -- 2.18061 2.19204 2.21168 2.22507 2.23015 Beta virt. eigenvalues -- 2.24293 2.24905 2.25332 2.27430 2.29595 Beta virt. eigenvalues -- 2.31432 2.32298 2.33327 2.34160 2.35446 Beta virt. eigenvalues -- 2.36768 2.38321 2.39173 2.39844 2.40298 Beta virt. eigenvalues -- 2.43418 2.44247 2.45538 2.46457 2.47599 Beta virt. eigenvalues -- 2.50041 2.50953 2.53792 2.55875 2.57645 Beta virt. eigenvalues -- 2.58308 2.60440 2.61374 2.66891 2.70581 Beta virt. eigenvalues -- 2.71236 2.73394 2.75537 2.76381 2.77706 Beta virt. eigenvalues -- 2.78342 2.82266 2.85991 2.88233 2.93122 Beta virt. eigenvalues -- 2.95137 2.96964 3.00647 3.02639 3.04349 Beta virt. eigenvalues -- 3.04933 3.09477 3.11541 3.13039 3.15324 Beta virt. eigenvalues -- 3.17502 3.19632 3.20130 3.22977 3.24790 Beta virt. eigenvalues -- 3.27082 3.27786 3.28876 3.30552 3.32970 Beta virt. eigenvalues -- 3.34107 3.36620 3.36807 3.37681 3.39638 Beta virt. eigenvalues -- 3.41258 3.41956 3.43213 3.43986 3.44664 Beta virt. eigenvalues -- 3.45921 3.46426 3.47230 3.48542 3.51325 Beta virt. eigenvalues -- 3.51641 3.52734 3.53895 3.55911 3.56697 Beta virt. eigenvalues -- 3.57253 3.58100 3.59804 3.60530 3.60900 Beta virt. eigenvalues -- 3.62830 3.63380 3.64474 3.66662 3.67097 Beta virt. eigenvalues -- 3.68040 3.68696 3.69153 3.70737 3.71755 Beta virt. eigenvalues -- 3.73132 3.73603 3.74597 3.75307 3.77291 Beta virt. eigenvalues -- 3.77682 3.78024 3.80082 3.81008 3.82086 Beta virt. eigenvalues -- 3.82989 3.84157 3.85764 3.87647 3.88178 Beta virt. eigenvalues -- 3.88401 3.90486 3.90708 3.92668 3.93685 Beta virt. eigenvalues -- 3.94521 3.95732 3.98051 3.99130 3.99694 Beta virt. eigenvalues -- 4.01340 4.01825 4.02906 4.04267 4.05573 Beta virt. eigenvalues -- 4.06254 4.07361 4.08614 4.10806 4.10948 Beta virt. eigenvalues -- 4.12438 4.14448 4.15118 4.16054 4.17164 Beta virt. eigenvalues -- 4.18327 4.19063 4.19444 4.22799 4.23767 Beta virt. eigenvalues -- 4.24339 4.26653 4.27544 4.28412 4.30613 Beta virt. eigenvalues -- 4.31720 4.32660 4.34473 4.36469 4.37609 Beta virt. eigenvalues -- 4.38874 4.41467 4.43423 4.45326 4.46611 Beta virt. eigenvalues -- 4.47490 4.47955 4.50235 4.51401 4.52552 Beta virt. eigenvalues -- 4.52992 4.55056 4.56648 4.58221 4.58939 Beta virt. eigenvalues -- 4.60189 4.61188 4.61926 4.63961 4.65521 Beta virt. eigenvalues -- 4.65709 4.67481 4.68326 4.68563 4.70303 Beta virt. eigenvalues -- 4.72129 4.73619 4.75452 4.75964 4.77820 Beta virt. eigenvalues -- 4.79297 4.81624 4.83604 4.84746 4.87652 Beta virt. eigenvalues -- 4.88206 4.89349 4.90729 4.93378 4.94630 Beta virt. eigenvalues -- 4.96768 4.97176 4.98464 5.00943 5.03255 Beta virt. eigenvalues -- 5.05259 5.05765 5.07184 5.08483 5.09633 Beta virt. eigenvalues -- 5.11840 5.13266 5.14231 5.14920 5.16523 Beta virt. eigenvalues -- 5.18173 5.19065 5.19859 5.22007 5.23451 Beta virt. eigenvalues -- 5.24195 5.26108 5.27080 5.28554 5.29741 Beta virt. eigenvalues -- 5.30111 5.31320 5.33156 5.34027 5.34960 Beta virt. eigenvalues -- 5.38280 5.41645 5.42749 5.43485 5.45189 Beta virt. eigenvalues -- 5.47440 5.50829 5.54216 5.54663 5.56363 Beta virt. eigenvalues -- 5.58094 5.59829 5.62175 5.66138 5.68193 Beta virt. eigenvalues -- 5.72416 5.78849 5.80767 5.84189 5.85595 Beta virt. eigenvalues -- 5.86831 5.90473 5.93216 5.94095 5.95755 Beta virt. eigenvalues -- 5.97679 5.98784 6.00778 6.04935 6.06998 Beta virt. eigenvalues -- 6.07598 6.13025 6.14462 6.22916 6.33197 Beta virt. eigenvalues -- 6.36992 6.41132 6.42309 6.46867 6.50765 Beta virt. eigenvalues -- 6.54502 6.59445 6.61291 6.65170 6.68137 Beta virt. eigenvalues -- 6.70039 6.73670 6.74074 6.77734 6.82300 Beta virt. eigenvalues -- 6.86916 6.95477 6.97545 6.98284 7.03749 Beta virt. eigenvalues -- 7.07533 7.13133 7.17699 7.23709 7.35483 Beta virt. eigenvalues -- 7.43233 7.54326 7.64869 7.80333 7.88330 Beta virt. eigenvalues -- 8.26809 8.44633 15.58275 15.85014 16.33987 Beta virt. eigenvalues -- 17.19308 17.51071 17.92081 18.88900 19.74132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392308 0.463431 0.007959 -0.008881 -0.041718 -0.025091 2 C 0.463431 6.913540 0.463438 0.419393 -0.617465 -0.002173 3 H 0.007959 0.463438 0.395399 -0.015226 -0.046946 -0.030092 4 H -0.008881 0.419393 -0.015226 0.403481 -0.028933 0.020827 5 C -0.041718 -0.617465 -0.046946 -0.028933 6.420751 -0.385208 6 C -0.025091 -0.002173 -0.030092 0.020827 -0.385208 6.174899 7 H -0.003113 -0.009683 -0.018813 0.008613 -0.043909 0.498902 8 H -0.033183 -0.101676 -0.008598 -0.003864 -0.135640 0.475831 9 C 0.008144 0.015024 0.014732 -0.005926 0.159370 -0.362840 10 H -0.000472 0.006968 0.001761 -0.000335 -0.053592 -0.044002 11 C -0.000868 0.004751 0.000572 0.001531 -0.002925 0.045362 12 H -0.000090 0.004057 0.000371 0.000058 -0.010971 -0.009475 13 H -0.000188 -0.000400 -0.000036 0.000141 0.002988 -0.011311 14 H -0.000016 -0.001049 -0.000121 0.000076 -0.000400 0.013704 15 C 0.005751 -0.089664 -0.025431 -0.049056 -0.651152 -0.071666 16 H -0.003182 -0.021265 -0.003599 0.000064 0.009677 -0.003517 17 H 0.002797 0.022921 0.004751 -0.006834 -0.110618 -0.076681 18 H -0.000749 -0.045435 -0.008956 -0.007554 -0.109266 0.023537 19 O 0.009964 0.063391 0.000125 -0.001580 -0.441541 0.063700 20 O -0.006285 0.098223 0.011038 0.000147 -0.251213 -0.005971 21 H -0.000851 -0.021772 -0.001353 -0.000529 0.018373 0.007854 7 8 9 10 11 12 1 H -0.003113 -0.033183 0.008144 -0.000472 -0.000868 -0.000090 2 C -0.009683 -0.101676 0.015024 0.006968 0.004751 0.004057 3 H -0.018813 -0.008598 0.014732 0.001761 0.000572 0.000371 4 H 0.008613 -0.003864 -0.005926 -0.000335 0.001531 0.000058 5 C -0.043909 -0.135640 0.159370 -0.053592 -0.002925 -0.010971 6 C 0.498902 0.475831 -0.362840 -0.044002 0.045362 -0.009475 7 H 0.472798 0.001125 -0.199817 -0.002450 0.020494 -0.000906 8 H 0.001125 0.566232 -0.156634 0.021708 -0.026503 0.006612 9 C -0.199817 -0.156634 7.292355 0.225226 -0.202371 -0.001437 10 H -0.002450 0.021708 0.225226 0.552160 -0.046514 0.011119 11 C 0.020494 -0.026503 -0.202371 -0.046514 5.912719 0.364609 12 H -0.000906 0.006612 -0.001437 0.011119 0.364609 0.340055 13 H -0.001312 0.004182 0.033087 0.003035 0.319671 0.007496 14 H 0.002620 -0.005866 -0.078797 -0.027010 0.494525 -0.008245 15 C 0.001423 0.061494 -0.035330 0.026008 -0.009497 0.002993 16 H 0.001014 0.007311 -0.010630 0.002165 0.001993 0.000059 17 H -0.013842 -0.002829 0.013257 0.002287 -0.011053 0.000308 18 H 0.003140 0.005143 0.001538 0.000759 -0.000980 -0.000044 19 O 0.004431 0.013343 -0.018104 0.006499 -0.008399 0.005912 20 O -0.002541 -0.005541 0.002128 0.000739 0.008640 -0.001121 21 H 0.000091 0.000626 0.002826 -0.000351 -0.002741 -0.000351 13 14 15 16 17 18 1 H -0.000188 -0.000016 0.005751 -0.003182 0.002797 -0.000749 2 C -0.000400 -0.001049 -0.089664 -0.021265 0.022921 -0.045435 3 H -0.000036 -0.000121 -0.025431 -0.003599 0.004751 -0.008956 4 H 0.000141 0.000076 -0.049056 0.000064 -0.006834 -0.007554 5 C 0.002988 -0.000400 -0.651152 0.009677 -0.110618 -0.109266 6 C -0.011311 0.013704 -0.071666 -0.003517 -0.076681 0.023537 7 H -0.001312 0.002620 0.001423 0.001014 -0.013842 0.003140 8 H 0.004182 -0.005866 0.061494 0.007311 -0.002829 0.005143 9 C 0.033087 -0.078797 -0.035330 -0.010630 0.013257 0.001538 10 H 0.003035 -0.027010 0.026008 0.002165 0.002287 0.000759 11 C 0.319671 0.494525 -0.009497 0.001993 -0.011053 -0.000980 12 H 0.007496 -0.008245 0.002993 0.000059 0.000308 -0.000044 13 H 0.339954 -0.011923 0.002649 0.000361 0.001548 -0.000229 14 H -0.011923 0.401255 -0.002522 0.000147 -0.001394 -0.000102 15 C 0.002649 -0.002522 6.810694 0.416576 0.460116 0.476798 16 H 0.000361 0.000147 0.416576 0.362654 -0.010218 0.005614 17 H 0.001548 -0.001394 0.460116 -0.010218 0.447606 -0.018859 18 H -0.000229 -0.000102 0.476798 0.005614 -0.018859 0.397153 19 O 0.001811 -0.003053 0.106799 0.002252 0.027150 -0.003786 20 O 0.000853 0.000680 -0.048440 -0.001898 -0.003697 0.005189 21 H -0.000019 -0.000173 0.020651 -0.000348 0.000972 0.010192 19 20 21 1 H 0.009964 -0.006285 -0.000851 2 C 0.063391 0.098223 -0.021772 3 H 0.000125 0.011038 -0.001353 4 H -0.001580 0.000147 -0.000529 5 C -0.441541 -0.251213 0.018373 6 C 0.063700 -0.005971 0.007854 7 H 0.004431 -0.002541 0.000091 8 H 0.013343 -0.005541 0.000626 9 C -0.018104 0.002128 0.002826 10 H 0.006499 0.000739 -0.000351 11 C -0.008399 0.008640 -0.002741 12 H 0.005912 -0.001121 -0.000351 13 H 0.001811 0.000853 -0.000019 14 H -0.003053 0.000680 -0.000173 15 C 0.106799 -0.048440 0.020651 16 H 0.002252 -0.001898 -0.000348 17 H 0.027150 -0.003697 0.000972 18 H -0.003786 0.005189 0.010192 19 O 8.867807 -0.134383 0.008985 20 O -0.134383 8.520601 0.188444 21 H 0.008985 0.188444 0.602519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002204 -0.003949 -0.001931 0.001533 0.001818 0.000562 2 C -0.003949 0.022931 0.004553 -0.003975 -0.011224 -0.012161 3 H -0.001931 0.004553 0.000600 0.001540 -0.004762 -0.002363 4 H 0.001533 -0.003975 0.001540 -0.006396 0.003972 -0.000444 5 C 0.001818 -0.011224 -0.004762 0.003972 0.065610 0.012525 6 C 0.000562 -0.012161 -0.002363 -0.000444 0.012525 0.084023 7 H 0.001988 -0.001684 -0.000401 -0.000335 0.005352 0.027063 8 H -0.000678 -0.000199 -0.000206 0.000282 -0.002471 0.017655 9 C -0.001734 0.008668 0.004193 -0.000662 -0.060704 -0.248435 10 H -0.000195 -0.000411 0.000169 -0.000116 -0.001957 0.013319 11 C 0.000434 -0.002251 -0.000509 -0.000128 0.001033 0.055487 12 H 0.000000 0.000255 0.000057 -0.000015 0.000837 0.001943 13 H 0.000021 0.000494 0.000000 0.000043 0.001628 -0.006451 14 H 0.000032 -0.000359 -0.000058 -0.000016 -0.000962 0.009878 15 C -0.000501 -0.000222 -0.002527 0.003666 -0.004909 0.016288 16 H -0.000029 0.001590 0.000519 -0.000163 -0.000676 0.000800 17 H -0.000216 0.001451 0.000909 -0.000509 0.006193 -0.007508 18 H 0.000109 -0.005315 -0.002220 0.001936 -0.001587 0.005173 19 O -0.000855 0.003457 0.000417 0.000567 0.001260 -0.001602 20 O 0.000080 -0.000743 0.000241 -0.000654 -0.002817 0.000284 21 H -0.000052 0.000173 -0.000032 0.000185 0.000244 0.000408 7 8 9 10 11 12 1 H 0.001988 -0.000678 -0.001734 -0.000195 0.000434 0.000000 2 C -0.001684 -0.000199 0.008668 -0.000411 -0.002251 0.000255 3 H -0.000401 -0.000206 0.004193 0.000169 -0.000509 0.000057 4 H -0.000335 0.000282 -0.000662 -0.000116 -0.000128 -0.000015 5 C 0.005352 -0.002471 -0.060704 -0.001957 0.001033 0.000837 6 C 0.027063 0.017655 -0.248435 0.013319 0.055487 0.001943 7 H 0.009320 -0.001037 -0.031715 -0.000647 0.006269 -0.000453 8 H -0.001037 0.009657 -0.017518 0.001880 0.001038 -0.001075 9 C -0.031715 -0.017518 1.624429 -0.026445 -0.154467 -0.003313 10 H -0.000647 0.001880 -0.026445 -0.073473 0.004116 -0.000794 11 C 0.006269 0.001038 -0.154467 0.004116 0.000320 0.006641 12 H -0.000453 -0.001075 -0.003313 -0.000794 0.006641 0.002875 13 H -0.000175 0.000413 0.001239 0.000646 0.011464 0.000518 14 H 0.000764 -0.000167 -0.026631 -0.000934 0.016495 0.002011 15 C 0.002229 0.000512 0.004340 0.000425 0.000369 -0.000337 16 H -0.000628 0.000011 -0.002781 0.000140 0.000022 -0.000013 17 H -0.001469 -0.000199 -0.000283 -0.001573 -0.000399 0.000144 18 H 0.001835 0.000326 0.002612 -0.000260 0.000193 -0.000066 19 O -0.000892 0.000084 0.000495 0.000070 -0.000210 -0.000023 20 O -0.000217 0.000155 0.000530 -0.000004 -0.000042 0.000006 21 H 0.000046 0.000045 -0.000267 0.000025 0.000063 0.000004 13 14 15 16 17 18 1 H 0.000021 0.000032 -0.000501 -0.000029 -0.000216 0.000109 2 C 0.000494 -0.000359 -0.000222 0.001590 0.001451 -0.005315 3 H 0.000000 -0.000058 -0.002527 0.000519 0.000909 -0.002220 4 H 0.000043 -0.000016 0.003666 -0.000163 -0.000509 0.001936 5 C 0.001628 -0.000962 -0.004909 -0.000676 0.006193 -0.001587 6 C -0.006451 0.009878 0.016288 0.000800 -0.007508 0.005173 7 H -0.000175 0.000764 0.002229 -0.000628 -0.001469 0.001835 8 H 0.000413 -0.000167 0.000512 0.000011 -0.000199 0.000326 9 C 0.001239 -0.026631 0.004340 -0.002781 -0.000283 0.002612 10 H 0.000646 -0.000934 0.000425 0.000140 -0.001573 -0.000260 11 C 0.011464 0.016495 0.000369 0.000022 -0.000399 0.000193 12 H 0.000518 0.002011 -0.000337 -0.000013 0.000144 -0.000066 13 H 0.042245 -0.005740 -0.000267 -0.000093 0.000471 -0.000004 14 H -0.005740 0.015258 0.000028 0.000046 -0.000329 0.000090 15 C -0.000267 0.000028 0.015223 -0.001590 -0.005845 -0.000708 16 H -0.000093 0.000046 -0.001590 -0.000417 0.000938 -0.000842 17 H 0.000471 -0.000329 -0.005845 0.000938 0.001090 -0.006615 18 H -0.000004 0.000090 -0.000708 -0.000842 -0.006615 0.009532 19 O -0.000269 -0.000062 -0.003658 0.000122 0.000695 -0.002007 20 O 0.000047 -0.000012 0.001408 0.000070 0.000005 0.000492 21 H -0.000044 0.000025 -0.000639 0.000024 -0.000149 -0.000226 19 20 21 1 H -0.000855 0.000080 -0.000052 2 C 0.003457 -0.000743 0.000173 3 H 0.000417 0.000241 -0.000032 4 H 0.000567 -0.000654 0.000185 5 C 0.001260 -0.002817 0.000244 6 C -0.001602 0.000284 0.000408 7 H -0.000892 -0.000217 0.000046 8 H 0.000084 0.000155 0.000045 9 C 0.000495 0.000530 -0.000267 10 H 0.000070 -0.000004 0.000025 11 C -0.000210 -0.000042 0.000063 12 H -0.000023 0.000006 0.000004 13 H -0.000269 0.000047 -0.000044 14 H -0.000062 -0.000012 0.000025 15 C -0.003658 0.001408 -0.000639 16 H 0.000122 0.000070 0.000024 17 H 0.000695 0.000005 -0.000149 18 H -0.002007 0.000492 -0.000226 19 O -0.003267 0.000954 -0.000530 20 O 0.000954 0.002734 0.000511 21 H -0.000530 0.000511 -0.000190 Mulliken charges and spin densities: 1 2 1 H 0.234334 -0.001358 2 C -1.564557 0.001081 3 H 0.259024 -0.001811 4 H 0.274387 0.000311 5 C 2.320338 0.008404 6 C -0.296590 -0.033554 7 H 0.281737 0.015213 8 H 0.316729 0.008507 9 C -0.695801 1.071552 10 H 0.314293 -0.086018 11 C -0.863016 -0.054062 12 H 0.288991 0.009202 13 H 0.307644 0.046188 14 H 0.227666 0.009356 15 C -1.409194 0.023284 16 H 0.244770 -0.002949 17 H 0.272313 -0.013196 18 H 0.266897 0.002448 19 O -0.571323 -0.005252 20 O -0.375592 0.003028 21 H 0.166953 -0.000374 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.796812 -0.001777 5 C 2.320338 0.008404 6 C 0.301876 -0.009834 9 C -0.381509 0.985534 11 C -0.038715 0.010684 15 C -0.625215 0.009588 19 O -0.571323 -0.005252 20 O -0.208639 0.002653 APT charges: 1 1 H -0.004778 2 C -0.028260 3 H -0.000588 4 H 0.004736 5 C 0.468696 6 C 0.031247 7 H -0.022495 8 H -0.015807 9 C 0.008098 10 H -0.010574 11 C 0.049806 12 H -0.008733 13 H -0.005543 14 H -0.017864 15 C -0.042357 16 H 0.005763 17 H -0.004551 18 H 0.001430 19 O -0.326270 20 O -0.315589 21 H 0.233632 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.028890 5 C 0.468696 6 C -0.007055 9 C -0.002476 11 C 0.017667 15 C -0.039715 19 O -0.326270 20 O -0.081957 Electronic spatial extent (au): = 1116.4183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2501 Y= -0.6874 Z= 1.5727 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8200 YY= -49.2089 ZZ= -50.0290 XY= -1.3611 XZ= 1.5518 YZ= 3.2674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1340 YY= 1.4771 ZZ= 0.6569 XY= -1.3611 XZ= 1.5518 YZ= 3.2674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8580 YYY= 15.8254 ZZZ= -2.8446 XYY= 6.1840 XXY= 4.7984 XXZ= 4.0539 XZZ= 3.3120 YZZ= 5.3589 YYZ= 9.2014 XYZ= 5.3773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.7008 YYYY= -354.1030 ZZZZ= -248.1896 XXXY= 2.0339 XXXZ= -2.5433 YYYX= 19.6239 YYYZ= 14.1191 ZZZX= 0.6095 ZZZY= 1.9713 XXYY= -215.1816 XXZZ= -182.4002 YYZZ= -101.8852 XXYZ= 3.4804 YYXZ= 9.6059 ZZXY= 7.9136 N-N= 4.164970299952D+02 E-N=-1.735627503198D+03 KE= 3.844615449773D+02 Exact polarizability: 93.438 -0.773 85.052 -0.168 1.046 78.412 Approx polarizability: 91.147 2.137 91.220 0.585 0.810 85.869 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.17178 0.06129 0.05730 2 C(13) -0.00179 -2.00902 -0.71687 -0.67014 3 H(1) -0.00002 -0.06960 -0.02484 -0.02322 4 H(1) 0.00063 2.81776 1.00545 0.93990 5 C(13) 0.05497 61.79533 22.05011 20.61270 6 C(13) -0.02740 -30.80166 -10.99080 -10.27433 7 H(1) 0.00675 30.17564 10.76742 10.06551 8 H(1) 0.00672 30.03774 10.71821 10.01951 9 C(13) 0.03744 42.09311 15.01987 14.04075 10 H(1) -0.01343 -60.04456 -21.42539 -20.02871 11 C(13) -0.02711 -30.48070 -10.87627 -10.16727 12 H(1) 0.00871 38.95147 13.89885 12.99281 13 H(1) 0.03018 134.92063 48.14303 45.00468 14 H(1) 0.00604 27.01525 9.63971 9.01132 15 C(13) 0.00160 1.80289 0.64332 0.60138 16 H(1) 0.00004 0.17524 0.06253 0.05845 17 H(1) 0.00016 0.72659 0.25926 0.24236 18 H(1) -0.00009 -0.38734 -0.13821 -0.12920 19 O(17) -0.00053 0.32293 0.11523 0.10772 20 O(17) 0.00245 -1.48376 -0.52944 -0.49493 21 H(1) 0.00001 0.03797 0.01355 0.01266 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002297 -0.002387 0.000090 2 Atom 0.005469 -0.003205 -0.002264 3 Atom 0.002747 -0.000489 -0.002258 4 Atom 0.003156 -0.001586 -0.001570 5 Atom 0.068866 -0.029741 -0.039125 6 Atom 0.011248 -0.006783 -0.004465 7 Atom 0.003749 0.002677 -0.006426 8 Atom 0.000979 -0.007699 0.006720 9 Atom 0.047588 -0.032749 -0.014839 10 Atom -0.034288 -0.018744 0.053032 11 Atom -0.004653 0.014820 -0.010167 12 Atom -0.005611 0.003782 0.001829 13 Atom -0.007220 0.016025 -0.008805 14 Atom 0.006324 0.001371 -0.007695 15 Atom 0.009610 -0.007070 -0.002541 16 Atom 0.002738 -0.001797 -0.000941 17 Atom 0.006181 -0.008075 0.001893 18 Atom 0.003350 -0.002816 -0.000534 19 Atom 0.008312 -0.005525 -0.002787 20 Atom 0.000033 0.006775 -0.006808 21 Atom 0.001245 0.000559 -0.001804 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000607 -0.002798 0.000700 2 Atom -0.003596 -0.004731 0.001942 3 Atom -0.002386 -0.001081 0.000685 4 Atom -0.000066 -0.000888 0.000480 5 Atom 0.043813 0.023531 0.011390 6 Atom -0.004142 -0.009329 0.003457 7 Atom -0.012860 -0.004532 0.005630 8 Atom -0.001443 -0.013106 0.002502 9 Atom 0.563866 0.569440 0.528968 10 Atom 0.045668 -0.008176 -0.032367 11 Atom -0.000440 0.008659 0.001815 12 Atom -0.004733 0.004195 -0.012292 13 Atom -0.002049 0.001910 0.000803 14 Atom -0.013089 -0.000029 0.000661 15 Atom -0.003955 0.001149 0.002497 16 Atom -0.003288 0.003992 -0.002392 17 Atom 0.001040 0.009947 0.002860 18 Atom 0.000500 0.002704 0.000607 19 Atom 0.004803 -0.006261 0.001116 20 Atom 0.008830 -0.000837 0.000028 21 Atom 0.002544 0.000184 0.000672 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.376 -0.491 -0.459 -0.0619 0.9476 -0.3134 1 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.5740 0.2906 0.7655 Bcc 0.0043 2.305 0.823 0.769 0.8165 -0.1325 -0.5619 Baa -0.0047 -0.636 -0.227 -0.212 -0.0704 0.7151 -0.6955 2 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.5134 0.6238 0.5893 Bcc 0.0091 1.217 0.434 0.406 0.8552 -0.3156 -0.4111 Baa -0.0025 -1.345 -0.480 -0.448 0.1094 -0.1996 0.9738 3 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.4886 0.8639 0.1221 Bcc 0.0043 2.274 0.811 0.758 0.8656 -0.4625 -0.1921 Baa -0.0021 -1.135 -0.405 -0.379 0.1179 -0.6513 0.7496 4 H(1) Bbb -0.0012 -0.638 -0.228 -0.213 0.1414 0.7581 0.6366 Bcc 0.0033 1.773 0.633 0.591 0.9829 -0.0310 -0.1815 Baa -0.0478 -6.419 -2.291 -2.141 -0.2021 0.8233 -0.5304 5 C(13) Bbb -0.0429 -5.758 -2.055 -1.921 -0.3483 0.4458 0.8246 Bcc 0.0907 12.177 4.345 4.062 0.9153 0.3514 0.1967 Baa -0.0098 -1.315 -0.469 -0.438 0.2334 -0.5771 0.7826 6 C(13) Bbb -0.0070 -0.933 -0.333 -0.311 0.4136 0.7873 0.4573 Bcc 0.0167 2.247 0.802 0.750 0.8800 -0.2170 -0.4224 Baa -0.0101 -5.413 -1.931 -1.806 0.5167 0.7210 -0.4618 7 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 0.5119 0.1723 0.8416 Bcc 0.0182 9.697 3.460 3.235 0.6863 -0.6712 -0.2801 Baa -0.0097 -5.167 -1.844 -1.724 0.7360 -0.2553 0.6270 8 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.2683 0.9603 0.0761 Bcc 0.0176 9.384 3.349 3.130 -0.6215 0.1122 0.7753 Baa -0.5580 -74.876 -26.718 -24.976 0.7307 -0.6738 -0.1099 9 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 -0.3215 -0.4816 0.8153 Bcc 1.1098 148.928 53.141 49.677 0.6023 0.5604 0.5685 Baa -0.0747 -39.831 -14.213 -13.286 0.7326 -0.6695 -0.1228 10 H(1) Bbb 0.0028 1.510 0.539 0.504 0.6313 0.6009 0.4902 Bcc 0.0718 38.321 13.674 12.783 -0.2544 -0.4367 0.8629 Baa -0.0166 -2.226 -0.794 -0.743 -0.5875 -0.0549 0.8073 11 C(13) Bbb 0.0016 0.220 0.078 0.073 0.8091 -0.0536 0.5852 Bcc 0.0150 2.007 0.716 0.669 0.0111 0.9971 0.0759 Baa -0.0095 -5.086 -1.815 -1.696 0.0564 0.6880 0.7235 12 H(1) Bbb -0.0074 -3.937 -1.405 -1.313 0.9611 0.1588 -0.2259 Bcc 0.0169 9.023 3.220 3.010 -0.2703 0.7081 -0.6523 Baa -0.0102 -5.446 -1.943 -1.817 -0.5710 -0.0697 0.8180 13 H(1) Bbb -0.0060 -3.209 -1.145 -1.070 0.8166 0.0550 0.5746 Bcc 0.0162 8.654 3.088 2.887 -0.0850 0.9961 0.0255 Baa -0.0096 -5.123 -1.828 -1.709 0.6145 0.7481 -0.2504 14 H(1) Bbb -0.0076 -4.042 -1.442 -1.348 0.1731 0.1817 0.9680 Bcc 0.0172 9.165 3.270 3.057 0.7697 -0.6382 -0.0179 Baa -0.0091 -1.217 -0.434 -0.406 0.2139 0.8993 -0.3816 15 C(13) Bbb -0.0015 -0.195 -0.070 -0.065 0.0407 0.3821 0.9232 Bcc 0.0105 1.413 0.504 0.471 0.9760 -0.2130 0.0451 Baa -0.0038 -2.028 -0.724 -0.676 -0.0390 0.7390 0.6726 16 H(1) Bbb -0.0033 -1.781 -0.636 -0.594 0.6469 0.5317 -0.5467 Bcc 0.0071 3.809 1.359 1.271 0.7616 -0.4137 0.4988 Baa -0.0092 -4.897 -1.747 -1.633 0.2105 0.8840 -0.4175 17 H(1) Bbb -0.0053 -2.848 -1.016 -0.950 -0.6057 0.4532 0.6540 Bcc 0.0145 7.744 2.763 2.583 0.7673 0.1152 0.6308 Baa -0.0030 -1.588 -0.567 -0.530 0.0493 0.9552 -0.2919 18 H(1) Bbb -0.0018 -0.976 -0.348 -0.326 -0.4653 0.2806 0.8395 Bcc 0.0048 2.564 0.915 0.855 0.8838 0.0944 0.4583 Baa -0.0090 0.648 0.231 0.216 -0.4017 0.7386 -0.5413 19 O(17) Bbb -0.0031 0.223 0.079 0.074 0.1483 0.6358 0.7575 Bcc 0.0120 -0.871 -0.311 -0.290 0.9037 0.2240 -0.3649 Baa -0.0072 0.524 0.187 0.175 0.4309 -0.2733 0.8600 20 O(17) Bbb -0.0056 0.407 0.145 0.136 0.7014 -0.4981 -0.5097 Bcc 0.0129 -0.931 -0.332 -0.311 0.5677 0.8229 -0.0230 Baa -0.0022 -1.153 -0.412 -0.385 0.3406 -0.5130 0.7880 21 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.5760 0.5485 0.6061 Bcc 0.0035 1.885 0.673 0.629 0.7431 0.6603 0.1087 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2722 0.0004 0.0007 0.0008 3.7037 7.5687 Low frequencies --- 40.7964 81.7917 108.3542 Diagonal vibrational polarizability: 19.8601543 34.7366393 14.4037659 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 -- 40.6743 81.7749 108.3460 Red. masses -- 2.0707 1.8364 1.5911 Frc consts -- 0.0020 0.0072 0.0110 IR Inten -- 0.3439 0.4972 0.1568 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 0.06 -0.04 0.09 -0.04 0.00 -0.02 0.00 2 6 0.03 -0.02 0.07 -0.01 0.03 -0.05 0.01 0.00 0.00 3 1 0.04 -0.01 0.14 0.01 0.02 -0.11 0.05 0.01 0.01 4 1 0.01 0.01 0.09 -0.01 0.03 -0.05 0.00 0.05 -0.02 5 6 -0.01 0.00 -0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.01 6 6 0.01 -0.02 -0.07 0.00 -0.07 0.08 0.00 -0.05 0.01 7 1 0.04 -0.02 -0.13 -0.02 -0.06 0.21 0.00 -0.05 0.05 8 1 0.03 0.04 -0.06 0.01 -0.20 0.05 0.01 -0.10 0.00 9 6 -0.01 -0.09 -0.07 0.00 0.05 0.00 0.01 -0.01 -0.01 10 1 -0.11 -0.26 -0.19 -0.08 0.11 0.01 -0.06 -0.02 -0.05 11 6 0.11 0.05 0.18 0.11 0.08 -0.08 0.14 0.07 0.01 12 1 0.34 0.38 0.23 0.55 0.26 -0.04 -0.24 -0.15 -0.03 13 1 0.04 -0.10 0.55 -0.12 0.03 0.29 0.53 0.04 -0.39 14 1 0.04 -0.02 -0.02 -0.04 -0.02 -0.50 0.28 0.38 0.40 15 6 -0.10 0.06 0.00 0.08 -0.05 0.01 0.00 -0.01 -0.01 16 1 -0.13 0.08 0.04 0.19 -0.06 -0.02 0.02 -0.01 0.00 17 1 -0.13 0.09 -0.07 0.05 -0.13 0.05 -0.01 -0.02 -0.01 18 1 -0.12 0.07 0.04 0.06 0.03 -0.02 -0.01 0.01 -0.01 19 8 0.00 -0.01 -0.08 -0.08 -0.03 0.05 -0.04 -0.03 -0.02 20 8 -0.03 0.01 -0.03 -0.09 0.02 -0.02 -0.10 0.03 0.04 21 1 -0.09 0.04 -0.07 -0.07 0.00 0.00 -0.16 0.00 0.04 4 5 6 A A A Frequencies -- 133.6913 220.9056 229.2102 Red. masses -- 2.8643 1.1848 2.4478 Frc consts -- 0.0302 0.0341 0.0758 IR Inten -- 4.2255 6.1591 7.1455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.36 -0.04 0.27 0.36 0.02 0.17 -0.09 0.07 2 6 0.00 -0.11 -0.04 0.03 -0.03 0.02 0.11 0.01 0.09 3 1 0.11 -0.05 0.19 -0.27 -0.13 -0.32 0.21 0.04 0.18 4 1 -0.02 0.03 -0.22 0.09 -0.34 0.37 0.05 0.13 0.11 5 6 0.03 -0.02 -0.06 0.01 -0.02 -0.01 0.02 -0.05 0.00 6 6 -0.01 0.01 0.01 0.00 0.01 -0.01 0.02 0.04 -0.08 7 1 -0.04 0.01 0.02 -0.04 0.01 -0.01 -0.06 0.02 -0.16 8 1 -0.06 0.00 0.01 -0.01 0.02 -0.01 0.01 0.15 -0.05 9 6 0.05 0.07 0.07 0.03 0.05 0.02 0.11 0.11 0.05 10 1 0.17 0.19 0.18 0.10 0.08 0.07 0.35 0.28 0.23 11 6 -0.04 0.00 -0.01 -0.03 0.01 0.02 -0.02 0.03 0.03 12 1 0.10 0.02 0.00 -0.06 0.00 0.02 -0.06 0.01 0.02 13 1 -0.22 0.05 0.09 -0.07 0.04 0.01 -0.13 0.10 0.02 14 1 -0.09 -0.13 -0.16 -0.02 -0.04 0.04 -0.02 -0.08 0.04 15 6 0.05 0.06 -0.06 -0.01 -0.01 -0.01 -0.07 -0.14 0.00 16 1 -0.20 0.10 0.02 0.26 -0.03 -0.04 -0.35 -0.14 -0.05 17 1 0.19 0.28 -0.08 -0.15 -0.22 -0.01 0.04 0.03 0.00 18 1 0.14 -0.14 -0.12 -0.11 0.23 0.02 0.01 -0.40 0.07 19 8 0.07 -0.05 -0.16 0.01 -0.03 -0.05 -0.06 -0.05 0.02 20 8 -0.10 0.05 0.22 -0.03 0.01 0.02 -0.09 0.05 -0.13 21 1 -0.38 0.00 0.14 -0.17 0.18 -0.14 0.07 -0.22 0.11 7 8 9 A A A Frequencies -- 248.1932 269.9964 285.8643 Red. masses -- 1.2186 1.4421 1.4010 Frc consts -- 0.0442 0.0619 0.0675 IR Inten -- 7.0250 74.9093 17.2712 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.36 -0.02 0.03 -0.04 0.02 -0.03 -0.04 -0.02 2 6 -0.02 0.04 -0.03 -0.02 -0.09 0.02 0.02 0.05 -0.02 3 1 -0.22 -0.04 -0.31 -0.15 -0.11 -0.01 0.14 0.08 0.05 4 1 0.03 -0.18 0.21 0.03 -0.21 0.07 -0.03 0.17 -0.09 5 6 -0.02 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.00 -0.04 6 6 0.00 -0.04 0.02 0.01 0.03 0.00 -0.01 -0.04 0.01 7 1 0.04 -0.03 0.08 -0.01 0.02 -0.03 0.00 -0.03 0.07 8 1 -0.03 -0.10 0.01 0.05 0.06 0.00 -0.08 -0.10 0.00 9 6 0.02 -0.03 0.03 -0.03 -0.01 -0.05 0.04 0.02 0.07 10 1 0.08 0.05 0.09 -0.16 -0.14 -0.16 0.15 0.14 0.17 11 6 0.05 -0.03 -0.01 -0.03 0.01 0.01 0.03 -0.02 0.00 12 1 0.10 -0.05 -0.01 -0.06 0.05 0.01 0.07 -0.06 0.00 13 1 0.05 -0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 14 1 0.04 0.00 -0.05 -0.03 0.00 0.03 0.01 -0.03 -0.04 15 6 -0.05 0.05 -0.01 0.08 0.02 0.01 -0.10 0.04 -0.03 16 1 -0.44 0.10 0.07 0.17 0.02 0.03 0.25 0.01 -0.05 17 1 0.14 0.37 -0.05 0.06 -0.03 0.04 -0.34 -0.25 -0.10 18 1 0.09 -0.28 -0.02 0.07 0.08 -0.03 -0.26 0.36 0.07 19 8 -0.01 0.02 -0.01 0.02 0.00 0.00 0.01 0.02 -0.03 20 8 0.01 -0.03 0.01 -0.05 0.09 -0.03 0.02 -0.05 0.02 21 1 0.11 -0.24 0.19 0.23 -0.62 0.55 0.19 -0.43 0.33 10 11 12 A A A Frequencies -- 329.7679 355.0332 398.3312 Red. masses -- 2.5521 2.5087 2.2663 Frc consts -- 0.1635 0.1863 0.2119 IR Inten -- 0.4590 10.4699 2.8098 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.20 0.02 0.04 0.05 -0.01 0.27 -0.11 0.12 2 6 0.15 0.14 0.04 0.03 0.02 -0.01 0.00 0.01 0.16 3 1 0.32 0.13 -0.03 0.06 0.02 -0.03 -0.08 0.04 0.31 4 1 0.04 0.29 0.18 0.02 0.04 0.01 -0.05 0.01 0.35 5 6 0.01 -0.04 -0.02 0.03 0.03 -0.02 -0.09 0.07 -0.06 6 6 -0.03 -0.05 0.04 -0.02 -0.02 0.14 -0.09 0.00 -0.02 7 1 -0.09 -0.04 0.21 0.04 0.00 0.34 0.00 0.01 -0.04 8 1 0.02 -0.21 0.00 -0.09 -0.24 0.10 -0.16 0.01 -0.01 9 6 -0.08 0.06 -0.06 -0.06 0.00 0.08 -0.09 -0.08 0.03 10 1 -0.29 -0.11 -0.23 -0.44 -0.26 -0.20 0.16 0.17 0.26 11 6 -0.13 0.09 0.04 -0.02 0.00 0.00 0.05 -0.03 -0.02 12 1 -0.25 0.15 0.05 0.04 -0.06 -0.02 0.16 -0.05 -0.02 13 1 -0.13 0.08 0.04 -0.02 0.01 -0.05 0.14 -0.09 0.00 14 1 -0.10 0.02 0.15 -0.04 0.04 -0.06 0.02 0.12 -0.10 15 6 0.09 0.03 -0.02 -0.10 -0.16 -0.02 0.11 -0.06 -0.10 16 1 0.03 0.05 0.04 -0.23 -0.21 -0.24 0.19 -0.11 -0.27 17 1 0.16 0.12 0.00 -0.14 -0.22 -0.02 0.22 -0.16 0.17 18 1 0.14 -0.03 -0.11 -0.11 -0.30 0.19 0.18 -0.12 -0.25 19 8 -0.01 -0.07 -0.06 0.12 0.03 -0.11 -0.02 0.09 -0.05 20 8 0.00 -0.14 0.02 0.04 0.14 -0.02 0.03 -0.01 0.02 21 1 0.00 -0.20 0.07 -0.04 0.05 0.01 0.04 -0.02 0.02 13 14 15 A A A Frequencies -- 426.1487 452.6361 496.0631 Red. masses -- 1.6330 2.1969 3.1758 Frc consts -- 0.1747 0.2652 0.4604 IR Inten -- 5.1144 11.6005 1.8820 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.13 0.01 0.18 -0.26 -0.01 0.30 -0.06 -0.08 2 6 0.01 0.05 0.00 0.03 -0.08 0.03 0.17 -0.07 -0.06 3 1 0.08 0.04 -0.07 -0.14 -0.05 0.22 0.26 -0.07 -0.07 4 1 -0.02 0.10 0.03 0.07 -0.18 0.08 0.09 0.03 0.07 5 6 -0.01 -0.02 0.03 0.00 0.04 -0.10 0.05 -0.13 -0.08 6 6 -0.04 0.11 -0.01 0.04 -0.02 0.01 -0.14 -0.02 -0.01 7 1 -0.08 0.07 -0.41 0.04 0.00 0.16 -0.17 -0.04 -0.14 8 1 -0.09 0.51 0.07 -0.04 -0.16 -0.02 -0.24 0.10 0.02 9 6 0.01 0.00 0.14 0.13 0.09 0.07 -0.16 -0.05 0.08 10 1 -0.35 -0.35 -0.19 -0.40 -0.42 -0.39 -0.05 0.10 0.20 11 6 0.06 -0.04 -0.04 0.00 -0.01 0.01 -0.01 0.01 -0.02 12 1 0.22 -0.20 -0.07 -0.02 -0.10 -0.01 0.14 -0.05 -0.02 13 1 0.03 0.02 -0.13 -0.13 0.11 -0.09 0.10 -0.05 -0.02 14 1 0.01 0.05 -0.21 0.00 -0.13 -0.01 -0.04 0.21 -0.12 15 6 0.02 0.01 0.03 -0.02 0.03 -0.13 -0.03 0.07 -0.09 16 1 0.03 0.01 0.04 -0.05 0.03 -0.12 -0.05 0.16 0.23 17 1 0.02 0.00 0.04 -0.02 0.05 -0.16 -0.07 0.25 -0.34 18 1 0.03 0.01 0.01 -0.02 0.01 -0.11 -0.07 0.20 -0.13 19 8 0.00 -0.05 -0.05 -0.10 0.08 0.10 0.04 -0.03 0.17 20 8 -0.03 -0.05 -0.01 -0.01 -0.05 0.02 0.04 0.12 -0.01 21 1 -0.04 -0.09 0.01 0.06 0.10 -0.06 0.05 0.18 -0.04 16 17 18 A A A Frequencies -- 598.4080 758.0801 855.0866 Red. masses -- 3.1817 3.9999 1.8802 Frc consts -- 0.6713 1.3544 0.8100 IR Inten -- 15.6549 2.7692 0.7662 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.19 -0.08 0.12 -0.17 -0.11 0.13 -0.05 -0.06 2 6 0.13 -0.07 -0.07 0.17 -0.08 -0.11 0.03 -0.02 -0.04 3 1 -0.09 -0.05 0.04 0.02 -0.08 -0.06 0.06 0.00 0.00 4 1 0.24 -0.25 -0.16 0.27 -0.23 -0.21 0.00 0.02 0.02 5 6 0.14 0.13 -0.02 0.01 0.03 0.00 -0.03 0.05 -0.04 6 6 0.11 0.17 0.14 -0.12 -0.16 -0.13 -0.08 0.17 -0.08 7 1 0.17 0.17 0.06 -0.16 -0.17 -0.23 -0.02 0.24 0.58 8 1 0.08 0.21 0.15 -0.17 -0.04 -0.11 -0.12 -0.48 -0.21 9 6 -0.14 -0.08 -0.03 0.00 0.01 0.05 0.00 0.03 -0.02 10 1 0.12 0.21 0.23 -0.08 -0.05 -0.01 0.14 -0.15 -0.08 11 6 -0.02 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.09 0.03 12 1 0.05 0.06 0.00 0.01 -0.05 -0.01 0.17 -0.16 0.02 13 1 0.16 -0.12 0.05 -0.07 0.10 -0.06 0.12 -0.10 -0.02 14 1 -0.02 0.20 -0.03 -0.03 0.02 -0.05 0.01 0.04 -0.05 15 6 -0.02 0.00 -0.01 0.04 -0.01 0.28 -0.01 -0.01 0.09 16 1 -0.14 -0.05 -0.23 0.02 -0.05 0.18 0.08 0.00 0.15 17 1 -0.17 -0.11 -0.12 0.04 -0.09 0.36 0.08 0.02 0.20 18 1 -0.10 -0.09 0.34 0.04 -0.08 0.36 0.03 0.02 -0.06 19 8 -0.09 0.02 -0.01 -0.10 0.19 -0.10 0.04 -0.06 0.03 20 8 -0.08 -0.13 0.00 0.04 -0.01 0.02 -0.03 -0.01 -0.01 21 1 -0.02 -0.06 -0.02 0.08 0.03 0.01 -0.04 -0.02 -0.01 19 20 21 A A A Frequencies -- 876.1351 926.4814 943.1235 Red. masses -- 2.6911 1.8794 1.4773 Frc consts -- 1.2171 0.9505 0.7742 IR Inten -- 7.3258 3.0970 0.1900 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.07 0.07 -0.03 0.06 0.01 -0.29 0.19 0.10 2 6 -0.02 0.11 0.05 -0.01 -0.03 0.00 0.09 -0.07 0.03 3 1 -0.42 0.12 0.19 0.11 -0.04 -0.09 0.24 -0.15 -0.32 4 1 0.21 -0.24 -0.19 -0.06 0.06 0.01 0.15 -0.02 -0.28 5 6 0.12 0.15 -0.01 -0.04 -0.05 0.00 -0.04 0.03 0.08 6 6 -0.05 -0.11 -0.15 0.17 0.01 -0.06 -0.02 -0.01 0.00 7 1 0.08 -0.09 -0.07 0.28 0.02 0.05 0.00 -0.01 0.01 8 1 -0.12 -0.17 -0.15 0.22 -0.15 -0.09 0.01 0.00 0.00 9 6 -0.03 -0.03 0.08 -0.03 -0.07 0.08 0.00 0.00 0.00 10 1 0.00 -0.11 0.05 0.18 -0.22 0.07 -0.01 0.00 -0.01 11 6 -0.05 0.07 0.02 -0.11 0.11 0.04 0.01 0.00 0.00 12 1 0.10 -0.15 -0.01 0.22 -0.23 -0.01 -0.01 -0.02 0.00 13 1 -0.05 0.14 -0.12 0.03 0.14 -0.20 -0.03 0.03 -0.01 14 1 -0.11 0.21 -0.16 -0.21 0.45 -0.30 0.01 -0.05 0.01 15 6 0.04 0.05 -0.02 -0.04 -0.04 0.01 -0.08 0.08 -0.06 16 1 -0.07 -0.01 -0.30 0.09 0.01 0.19 0.08 -0.04 -0.45 17 1 -0.06 -0.08 -0.03 0.08 0.06 0.07 0.12 -0.11 0.42 18 1 0.00 -0.08 0.26 0.01 0.06 -0.26 0.09 -0.14 -0.30 19 8 0.08 -0.14 0.06 -0.01 0.04 -0.02 0.00 -0.01 0.02 20 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 -0.04 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 22 23 24 A A A Frequencies -- 989.5726 996.1916 1010.9355 Red. masses -- 1.5281 1.5476 7.1534 Frc consts -- 0.8816 0.9049 4.3074 IR Inten -- 3.7326 5.5588 4.0207 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.11 -0.13 0.17 -0.14 -0.09 -0.32 0.13 0.13 2 6 -0.01 -0.02 -0.07 0.01 0.02 -0.05 0.02 0.00 0.07 3 1 0.06 0.02 0.09 -0.12 0.05 0.12 0.01 -0.05 -0.13 4 1 -0.12 0.07 0.18 0.04 -0.08 0.04 0.12 -0.06 -0.19 5 6 -0.06 0.06 -0.04 -0.06 0.05 -0.05 0.04 -0.06 0.04 6 6 0.02 -0.01 0.04 0.05 -0.03 0.01 -0.04 -0.04 -0.02 7 1 0.22 0.00 -0.09 0.25 -0.03 -0.14 -0.16 -0.05 0.01 8 1 -0.04 0.09 0.06 -0.15 0.08 0.05 -0.09 -0.07 -0.02 9 6 -0.04 -0.07 -0.03 0.04 0.00 0.07 -0.02 0.01 -0.01 10 1 -0.01 0.06 0.05 -0.19 0.08 0.03 -0.07 0.06 0.01 11 6 0.08 0.08 0.03 -0.05 -0.01 -0.09 0.03 -0.01 0.01 12 1 -0.15 -0.25 -0.02 -0.13 0.46 -0.02 -0.03 -0.03 0.00 13 1 -0.40 0.45 -0.18 0.19 -0.30 0.24 -0.05 0.04 0.00 14 1 0.04 -0.40 -0.03 0.03 0.16 0.17 0.03 -0.11 0.03 15 6 -0.02 0.02 0.04 -0.07 -0.01 0.05 0.01 -0.08 -0.04 16 1 0.04 -0.01 -0.03 0.13 0.00 0.11 0.02 0.03 0.35 17 1 0.05 -0.03 0.19 0.13 0.02 0.31 -0.01 0.14 -0.29 18 1 0.02 -0.02 -0.04 0.04 0.02 -0.30 -0.04 0.13 -0.12 19 8 0.06 -0.03 0.03 0.06 -0.03 0.03 0.35 0.32 0.07 20 8 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.35 -0.20 -0.09 21 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.14 0.11 -0.11 25 26 27 A A A Frequencies -- 1016.6307 1089.4376 1165.8692 Red. masses -- 1.3861 1.5129 1.9868 Frc consts -- 0.8441 1.0580 1.5911 IR Inten -- 1.6105 0.0254 0.0860 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.08 0.06 -0.22 0.24 0.12 -0.02 -0.01 0.00 2 6 0.06 0.08 0.03 -0.02 -0.06 0.07 0.02 0.01 0.00 3 1 -0.34 0.06 0.08 0.23 -0.11 -0.22 -0.02 0.00 0.00 4 1 0.32 -0.28 -0.27 -0.08 0.14 -0.07 0.05 -0.03 -0.03 5 6 0.01 -0.01 0.01 0.03 0.03 -0.04 -0.01 0.01 0.01 6 6 0.00 0.03 0.02 0.01 0.05 -0.07 -0.11 0.03 0.09 7 1 -0.03 0.03 0.03 0.41 0.09 0.08 -0.18 0.03 0.10 8 1 -0.08 0.02 0.03 -0.31 -0.17 -0.09 -0.25 0.08 0.11 9 6 -0.03 -0.01 -0.02 -0.02 -0.07 0.08 0.15 -0.15 -0.02 10 1 -0.04 0.06 0.02 -0.19 0.06 0.10 0.60 -0.55 -0.09 11 6 0.05 0.01 0.01 0.04 0.05 -0.07 -0.04 0.12 -0.07 12 1 -0.06 -0.10 0.00 -0.27 0.25 -0.04 -0.15 0.23 -0.06 13 1 -0.14 0.13 -0.05 -0.15 0.06 0.11 -0.06 0.08 0.01 14 1 0.04 -0.20 0.01 0.10 -0.21 0.15 -0.03 0.11 -0.04 15 6 -0.06 -0.09 -0.02 0.04 -0.03 0.01 0.00 -0.01 -0.01 16 1 0.14 0.02 0.39 -0.03 0.01 0.15 -0.01 0.00 0.02 17 1 0.11 0.16 -0.02 -0.04 0.04 -0.18 -0.01 0.01 -0.05 18 1 -0.01 0.15 -0.42 -0.03 0.06 0.13 -0.01 0.02 0.01 19 8 -0.04 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 20 8 0.04 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1201.2467 1205.4675 1263.9484 Red. masses -- 2.3436 2.1310 2.4464 Frc consts -- 1.9925 1.8245 2.3027 IR Inten -- 25.4161 13.4750 17.6072 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.14 0.01 0.24 -0.21 -0.12 0.23 0.12 -0.07 2 6 0.01 -0.08 0.01 0.05 0.02 -0.07 -0.09 -0.04 -0.05 3 1 0.30 -0.10 -0.17 0.00 0.03 0.07 0.19 0.03 0.16 4 1 -0.04 0.09 -0.07 0.13 -0.18 -0.01 -0.27 0.17 0.25 5 6 -0.04 0.24 0.04 -0.13 0.02 0.22 0.27 0.09 0.10 6 6 -0.08 -0.08 0.05 -0.05 0.01 -0.07 -0.04 -0.03 -0.05 7 1 0.35 -0.06 -0.16 0.17 0.05 0.15 -0.40 -0.04 0.06 8 1 -0.05 0.22 0.10 0.63 -0.07 -0.13 0.23 -0.03 -0.07 9 6 0.06 0.07 -0.09 -0.03 -0.01 0.09 -0.02 -0.02 0.05 10 1 0.02 0.08 -0.10 0.01 -0.10 0.06 0.01 -0.07 0.04 11 6 -0.04 -0.04 0.06 0.03 0.01 -0.06 0.02 0.01 -0.03 12 1 0.22 -0.15 0.04 -0.14 0.14 -0.03 -0.09 0.06 -0.02 13 1 0.13 -0.05 -0.11 -0.08 -0.01 0.12 -0.06 0.01 0.07 14 1 -0.09 0.18 -0.10 0.08 -0.10 0.12 0.04 -0.03 0.05 15 6 0.02 -0.11 -0.03 0.05 -0.02 -0.07 -0.11 -0.04 -0.02 16 1 -0.01 0.02 0.37 -0.14 0.01 -0.03 0.24 -0.03 0.04 17 1 0.02 0.18 -0.30 -0.10 0.03 -0.33 0.15 0.18 0.13 18 1 -0.09 0.22 -0.07 -0.04 0.09 0.04 0.01 0.04 -0.42 19 8 0.00 -0.04 0.00 0.01 0.00 -0.02 -0.04 0.01 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 21 1 -0.06 -0.05 0.00 0.00 -0.02 0.01 0.08 0.02 0.02 31 32 33 A A A Frequencies -- 1310.8885 1339.2311 1394.8175 Red. masses -- 1.5657 1.4600 1.2180 Frc consts -- 1.5852 1.5428 1.3961 IR Inten -- 12.9382 3.0711 9.3579 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.11 0.07 -0.09 0.02 0.03 -0.06 0.02 0.01 2 6 0.01 -0.02 0.05 -0.01 0.02 0.01 0.01 0.00 -0.01 3 1 -0.01 -0.06 -0.14 -0.08 0.02 0.04 -0.04 0.00 0.04 4 1 0.00 0.11 -0.15 -0.01 0.01 0.03 -0.02 0.03 0.04 5 6 -0.05 0.08 -0.16 0.08 -0.07 -0.06 0.02 -0.02 0.00 6 6 0.02 -0.02 0.02 -0.14 -0.01 0.03 -0.04 0.01 -0.01 7 1 -0.45 -0.06 -0.03 0.76 0.06 0.01 0.02 0.04 0.17 8 1 0.65 0.07 -0.01 0.44 0.13 0.01 0.18 0.11 0.00 9 6 -0.06 0.01 0.05 -0.01 0.05 -0.01 0.06 -0.06 -0.01 10 1 0.19 -0.21 0.02 0.16 -0.13 -0.05 -0.25 0.23 0.05 11 6 0.03 0.00 -0.04 0.00 0.01 -0.01 0.01 -0.05 0.03 12 1 -0.08 0.01 -0.03 0.05 -0.07 -0.01 -0.06 0.29 0.07 13 1 -0.06 -0.03 0.13 0.06 -0.06 0.05 -0.20 0.21 -0.22 14 1 0.07 -0.07 0.10 0.02 -0.08 0.05 -0.04 0.32 -0.12 15 6 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.04 16 1 0.01 0.03 0.20 0.11 0.02 0.05 0.05 0.05 0.14 17 1 0.07 0.00 0.10 0.05 -0.03 0.17 0.05 -0.06 0.13 18 1 -0.05 0.03 0.15 0.01 -0.11 0.04 -0.02 -0.08 0.12 19 8 0.01 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.03 0.02 20 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.02 21 1 -0.15 -0.07 -0.02 0.11 0.06 0.01 -0.54 -0.28 -0.07 34 35 36 A A A Frequencies -- 1400.6723 1406.5601 1418.9828 Red. masses -- 1.1595 1.3449 1.2770 Frc consts -- 1.3403 1.5677 1.5149 IR Inten -- 45.6146 21.4994 23.2329 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.04 -0.01 0.28 -0.20 -0.02 -0.32 0.21 0.04 2 6 -0.03 0.01 0.00 -0.07 0.04 0.06 0.08 -0.05 -0.05 3 1 0.12 0.01 -0.03 0.25 -0.03 -0.29 -0.34 0.01 0.25 4 1 0.04 -0.10 -0.01 0.15 -0.20 -0.25 -0.16 0.28 0.21 5 6 0.02 -0.02 0.02 0.02 -0.01 -0.06 -0.01 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 7 1 0.10 -0.01 -0.08 0.03 0.01 0.03 0.09 -0.02 -0.11 8 1 -0.14 -0.06 0.00 0.17 0.04 0.01 -0.02 -0.06 0.00 9 6 -0.04 0.04 0.00 0.01 -0.01 0.00 -0.04 0.04 0.00 10 1 0.16 -0.14 -0.03 -0.03 0.04 0.01 0.18 -0.15 -0.04 11 6 -0.01 0.04 -0.02 0.01 -0.04 0.01 0.03 -0.06 0.00 12 1 0.06 -0.22 -0.05 -0.03 0.18 0.04 0.00 0.16 0.02 13 1 0.16 -0.16 0.16 -0.16 0.13 -0.11 -0.21 0.12 -0.05 14 1 0.03 -0.24 0.09 0.00 0.20 -0.03 0.05 0.20 0.07 15 6 0.00 0.00 0.02 0.00 -0.01 0.11 0.01 -0.01 0.07 16 1 -0.01 -0.03 -0.12 0.00 -0.13 -0.37 -0.07 -0.10 -0.30 17 1 -0.06 0.03 -0.09 -0.14 0.15 -0.29 -0.12 0.11 -0.25 18 1 0.04 0.01 -0.14 0.10 0.07 -0.33 0.06 0.12 -0.27 19 8 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.70 -0.37 -0.09 0.06 0.03 0.01 -0.07 -0.04 -0.01 37 38 39 A A A Frequencies -- 1424.4708 1471.7628 1479.4962 Red. masses -- 1.4406 1.1422 1.0741 Frc consts -- 1.7222 1.4576 1.3853 IR Inten -- 3.0600 2.7644 7.2731 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.09 0.03 -0.05 -0.15 0.00 -0.03 -0.22 -0.01 2 6 0.04 -0.02 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 3 1 -0.22 -0.02 0.06 -0.07 -0.04 -0.14 -0.13 -0.06 -0.22 4 1 -0.08 0.19 0.03 -0.05 0.07 0.08 -0.07 0.13 0.07 5 6 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 6 6 -0.05 0.02 -0.01 0.04 -0.06 -0.06 0.01 -0.01 -0.02 7 1 -0.11 0.03 0.17 0.03 0.01 0.55 -0.03 0.01 0.19 8 1 0.28 0.10 -0.02 -0.16 0.57 0.10 -0.05 0.17 0.02 9 6 0.09 -0.09 0.00 -0.03 0.04 0.00 0.01 -0.02 -0.01 10 1 -0.36 0.31 0.08 0.09 -0.09 -0.02 -0.05 0.04 0.01 11 6 -0.05 0.09 0.01 0.04 -0.01 0.01 -0.05 0.01 -0.04 12 1 0.00 -0.23 -0.03 -0.32 -0.10 -0.01 0.56 -0.06 -0.03 13 1 0.34 -0.18 0.05 0.00 -0.08 0.18 -0.17 0.10 -0.03 14 1 -0.10 -0.30 -0.14 -0.05 0.08 -0.23 0.16 0.01 0.57 15 6 0.01 -0.01 0.07 -0.01 0.00 0.01 -0.01 0.00 0.00 16 1 -0.05 -0.08 -0.21 0.10 -0.01 -0.02 0.19 -0.02 -0.03 17 1 -0.09 0.08 -0.17 -0.03 0.04 -0.07 0.04 0.12 -0.06 18 1 0.05 0.08 -0.21 0.03 -0.08 0.00 0.00 -0.09 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1483.8361 1486.3427 1498.6930 Red. masses -- 1.0518 1.0672 1.0496 Frc consts -- 1.3644 1.3891 1.3890 IR Inten -- 5.4224 5.0431 2.1768 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.29 -0.01 0.05 0.26 0.01 -0.36 -0.09 0.03 2 6 0.02 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.03 -0.03 3 1 -0.13 -0.07 -0.27 0.11 0.06 0.24 0.34 0.05 0.05 4 1 -0.08 0.13 0.12 0.06 -0.10 -0.10 0.06 -0.33 0.39 5 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.03 6 6 0.00 0.00 0.01 0.02 -0.03 -0.03 0.00 0.00 -0.01 7 1 0.00 -0.01 -0.13 -0.01 0.01 0.26 -0.01 0.01 0.09 8 1 0.00 -0.13 -0.02 -0.03 0.26 0.04 0.03 0.09 0.01 9 6 -0.02 0.02 0.02 -0.03 0.01 0.02 0.00 -0.01 0.00 10 1 0.08 -0.07 0.00 0.09 -0.09 0.01 -0.02 0.01 0.00 11 6 0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.00 12 1 -0.05 0.34 0.06 0.25 0.37 0.05 0.05 0.00 0.00 13 1 0.28 0.01 -0.35 0.22 0.08 -0.41 -0.01 0.01 -0.01 14 1 -0.08 -0.31 -0.23 0.00 -0.35 0.07 0.01 -0.01 0.04 15 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.04 0.00 16 1 0.29 -0.05 -0.10 -0.18 0.04 0.08 -0.21 -0.07 -0.20 17 1 0.15 0.28 -0.06 -0.13 -0.20 0.02 0.26 0.18 0.17 18 1 -0.06 -0.05 0.19 0.06 0.00 -0.14 -0.20 0.43 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1502.5592 1519.4588 2992.1086 Red. masses -- 1.0586 1.0574 1.0514 Frc consts -- 1.4082 1.4384 5.5460 IR Inten -- 6.7671 5.5634 23.8515 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.36 0.02 0.37 0.21 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 3 1 0.21 0.09 0.37 -0.24 -0.01 0.10 0.00 0.00 0.00 4 1 0.12 -0.24 -0.06 0.00 0.20 -0.42 0.00 0.00 0.00 5 6 -0.05 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.02 0.00 0.03 0.06 0.01 0.09 0.00 0.02 0.00 8 1 0.00 0.03 0.01 -0.08 0.08 0.02 0.00 0.00 0.02 9 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 12 1 0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.28 13 1 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.43 0.72 0.37 14 1 0.00 0.02 0.01 0.01 0.01 0.01 -0.25 -0.01 0.07 15 6 -0.03 0.00 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 16 1 0.53 -0.06 -0.11 -0.10 -0.07 -0.23 0.00 0.00 0.00 17 1 0.06 0.34 -0.22 0.32 0.26 0.17 0.00 0.00 0.00 18 1 0.02 -0.29 0.23 -0.23 0.38 0.20 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3033.0079 3052.8425 3057.3798 Red. masses -- 1.0593 1.0354 1.0363 Frc consts -- 5.7415 5.6855 5.7073 IR Inten -- 21.3375 19.6356 13.4477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.05 -0.04 0.03 -0.27 0.08 -0.05 0.53 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.03 -0.02 3 1 0.00 -0.05 0.01 0.02 -0.29 0.07 -0.03 0.54 -0.14 4 1 0.03 0.02 0.01 0.19 0.10 0.05 -0.36 -0.19 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.05 0.58 -0.07 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.06 -0.17 0.78 0.00 0.00 0.00 0.01 -0.02 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 16 1 0.00 -0.03 0.01 0.03 0.51 -0.13 0.01 0.25 -0.06 17 1 -0.02 0.01 0.01 0.40 -0.28 -0.26 0.21 -0.15 -0.14 18 1 0.02 0.01 0.01 -0.41 -0.16 -0.12 -0.21 -0.09 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3062.1566 3084.3272 3112.5551 Red. masses -- 1.0801 1.1021 1.1008 Frc consts -- 5.9673 6.1771 6.2836 IR Inten -- 23.1946 13.8723 22.7281 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.01 -0.01 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.07 0.05 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.06 0.79 -0.08 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.04 0.11 -0.57 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 -0.02 -0.04 0.07 -0.03 -0.05 0.10 11 6 -0.05 -0.01 -0.06 0.00 0.00 0.00 -0.07 -0.01 0.06 12 1 -0.02 -0.11 0.79 0.00 0.00 -0.01 0.00 0.07 -0.52 13 1 0.16 0.29 0.13 0.00 0.00 0.00 0.01 0.05 0.05 14 1 0.45 -0.01 -0.17 -0.01 0.00 0.00 0.79 -0.01 -0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3127.9023 3132.2207 3137.9284 Red. masses -- 1.1021 1.1021 1.1024 Frc consts -- 6.3527 6.3707 6.3958 IR Inten -- 11.2705 29.9134 12.7599 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.02 0.28 -0.09 0.04 -0.59 -0.02 0.01 -0.14 2 6 0.00 0.03 -0.03 0.00 -0.06 0.06 0.01 0.00 0.01 3 1 0.02 -0.32 0.08 -0.04 0.63 -0.15 0.00 0.03 -0.01 4 1 -0.09 -0.04 -0.03 0.08 0.03 0.03 -0.12 -0.06 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 -0.08 -0.01 0.02 -0.04 -0.01 -0.09 -0.03 0.00 16 1 0.04 0.66 -0.18 0.02 0.30 -0.08 0.00 0.27 -0.07 17 1 -0.41 0.27 0.27 -0.23 0.16 0.16 0.30 -0.22 -0.21 18 1 0.10 0.02 0.03 -0.04 -0.03 -0.02 0.74 0.29 0.24 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3146.9226 3183.0280 3834.2797 Red. masses -- 1.1018 1.0883 1.0685 Frc consts -- 6.4284 6.4965 9.2552 IR Inten -- 18.2895 24.8660 29.1196 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.05 0.40 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.06 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.24 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.74 0.38 0.20 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.07 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.28 -0.46 0.82 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.09 0.00 0.03 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 18 1 0.13 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.52 0.79 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 657.552051232.709171457.39428 X 0.99827 -0.05874 0.00339 Y 0.05862 0.99786 0.02900 Z -0.00509 -0.02876 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13172 0.07026 0.05943 Rotational constants (GHZ): 2.74464 1.46404 1.23833 Zero-point vibrational energy 478911.1 (Joules/Mol) 114.46250 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.52 117.66 155.89 192.35 317.83 (Kelvin) 329.78 357.09 388.46 411.29 474.46 510.81 573.11 613.13 651.24 713.72 860.97 1090.71 1230.28 1260.56 1333.00 1356.94 1423.77 1433.30 1454.51 1462.70 1567.46 1677.42 1728.32 1734.40 1818.54 1886.07 1926.85 2006.83 2015.25 2023.72 2041.60 2049.49 2117.54 2128.66 2134.91 2138.51 2156.28 2161.84 2186.16 4304.97 4363.82 4392.35 4398.88 4405.75 4437.65 4478.27 4500.35 4506.56 4514.77 4527.71 4579.66 5516.67 Zero-point correction= 0.182408 (Hartree/Particle) Thermal correction to Energy= 0.193310 Thermal correction to Enthalpy= 0.194254 Thermal correction to Gibbs Free Energy= 0.145865 Sum of electronic and zero-point Energies= -386.612433 Sum of electronic and thermal Energies= -386.601531 Sum of electronic and thermal Enthalpies= -386.600587 Sum of electronic and thermal Free Energies= -386.648976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.304 38.924 101.842 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.559 Vibrational 119.526 32.963 31.717 Vibration 1 0.594 1.981 5.226 Vibration 2 0.600 1.962 3.848 Vibration 3 0.606 1.943 3.298 Vibration 4 0.613 1.920 2.892 Vibration 5 0.648 1.809 1.952 Vibration 6 0.652 1.796 1.885 Vibration 7 0.662 1.766 1.743 Vibration 8 0.674 1.728 1.596 Vibration 9 0.684 1.700 1.498 Vibration 10 0.713 1.616 1.261 Vibration 11 0.731 1.565 1.144 Vibration 12 0.765 1.474 0.969 Vibration 13 0.788 1.413 0.871 Vibration 14 0.811 1.355 0.788 Vibration 15 0.852 1.259 0.668 Vibration 16 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.806646D-67 -67.093317 -154.488072 Total V=0 0.642949D+17 16.808176 38.702256 Vib (Bot) 0.208151D-80 -80.681621 -185.776298 Vib (Bot) 1 0.508657D+01 0.706425 1.626603 Vib (Bot) 2 0.251772D+01 0.401007 0.923354 Vib (Bot) 3 0.189101D+01 0.276694 0.637111 Vib (Bot) 4 0.152347D+01 0.182833 0.420988 Vib (Bot) 5 0.895082D+00 -0.048137 -0.110840 Vib (Bot) 6 0.859588D+00 -0.065710 -0.151302 Vib (Bot) 7 0.787041D+00 -0.104002 -0.239474 Vib (Bot) 8 0.715794D+00 -0.145212 -0.334363 Vib (Bot) 9 0.670465D+00 -0.173624 -0.399783 Vib (Bot) 10 0.566680D+00 -0.246662 -0.567960 Vib (Bot) 11 0.517963D+00 -0.285701 -0.657852 Vib (Bot) 12 0.448004D+00 -0.348718 -0.802954 Vib (Bot) 13 0.410094D+00 -0.387117 -0.891369 Vib (Bot) 14 0.378052D+00 -0.422449 -0.972724 Vib (Bot) 15 0.332471D+00 -0.478246 -1.101203 Vib (Bot) 16 0.249937D+00 -0.602170 -1.386547 Vib (V=0) 0.165910D+04 3.219872 7.414030 Vib (V=0) 1 0.561108D+01 0.749047 1.724743 Vib (V=0) 2 0.306689D+01 0.486698 1.120663 Vib (V=0) 3 0.245600D+01 0.390227 0.898532 Vib (V=0) 4 0.210342D+01 0.322926 0.743564 Vib (V=0) 5 0.152527D+01 0.183346 0.422169 Vib (V=0) 6 0.149443D+01 0.174476 0.401745 Vib (V=0) 7 0.143243D+01 0.156075 0.359376 Vib (V=0) 8 0.137313D+01 0.137713 0.317095 Vib (V=0) 9 0.133638D+01 0.125928 0.289961 Vib (V=0) 10 0.125573D+01 0.098896 0.227716 Vib (V=0) 11 0.121992D+01 0.086332 0.198786 Vib (V=0) 12 0.117135D+01 0.068686 0.158155 Vib (V=0) 13 0.114667D+01 0.059437 0.136859 Vib (V=0) 14 0.112684D+01 0.051861 0.119414 Vib (V=0) 15 0.110045D+01 0.041569 0.095717 Vib (V=0) 16 0.105899D+01 0.024891 0.057314 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.389072D+06 5.590030 12.871520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000883 -0.000000507 0.000003951 2 6 -0.000000806 0.000006989 -0.000001867 3 1 0.000000727 0.000003509 0.000000491 4 1 0.000001217 -0.000000440 0.000000103 5 6 0.000002880 -0.000000758 0.000004302 6 6 -0.000013731 -0.000003552 -0.000001491 7 1 0.000000166 0.000002291 -0.000001916 8 1 0.000000583 -0.000000782 0.000001907 9 6 0.000002870 0.000002072 -0.000000858 10 1 -0.000000559 0.000000631 -0.000003571 11 6 0.000001862 -0.000003073 -0.000000863 12 1 -0.000000381 -0.000000836 0.000002480 13 1 -0.000004259 -0.000001456 -0.000000612 14 1 0.000001397 0.000001362 -0.000000351 15 6 0.000005993 0.000001733 -0.000001170 16 1 -0.000001938 0.000003425 -0.000002465 17 1 0.000001877 -0.000001247 -0.000001055 18 1 -0.000002876 0.000000180 0.000000844 19 8 -0.000000152 -0.000011541 -0.000002768 20 8 -0.000001897 0.000005474 0.000012658 21 1 0.000006143 -0.000003474 -0.000007751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013731 RMS 0.000003826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012441 RMS 0.000002897 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 --- 0.00049 0.00120 0.00175 0.00304 0.00355 Eigenvalues --- 0.00638 0.00812 0.01388 0.04003 0.04199 Eigenvalues --- 0.04336 0.04462 0.04514 0.04556 0.04646 Eigenvalues --- 0.05542 0.05630 0.06397 0.07378 0.08012 Eigenvalues --- 0.10620 0.11577 0.11953 0.12131 0.12494 Eigenvalues --- 0.13070 0.13574 0.13702 0.14254 0.14578 Eigenvalues --- 0.14768 0.17742 0.18182 0.18201 0.18785 Eigenvalues --- 0.20524 0.25907 0.26118 0.28291 0.30980 Eigenvalues --- 0.31182 0.32540 0.33048 0.33100 0.33695 Eigenvalues --- 0.33753 0.33985 0.34162 0.34188 0.34395 Eigenvalues --- 0.34636 0.34777 0.34951 0.35268 0.35937 Eigenvalues --- 0.44036 0.52708 Angle between quadratic step and forces= 77.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05939 R2 2.06043 0.00000 0.00000 -0.00001 -0.00001 2.06042 R3 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R4 2.87678 0.00000 0.00000 -0.00001 -0.00001 2.87677 R5 2.92530 0.00001 0.00000 0.00004 0.00004 2.92535 R6 2.87715 0.00000 0.00000 -0.00001 -0.00001 2.87714 R7 2.71660 -0.00001 0.00000 -0.00002 -0.00002 2.71658 R8 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R9 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06747 R10 2.80853 0.00000 0.00000 -0.00002 -0.00002 2.80852 R11 2.04559 0.00000 0.00000 -0.00001 -0.00001 2.04558 R12 2.80387 0.00000 0.00000 -0.00001 -0.00001 2.80386 R13 2.06439 0.00000 0.00000 -0.00001 -0.00001 2.06438 R14 2.07428 0.00000 0.00000 -0.00001 -0.00001 2.07427 R15 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R16 2.06031 0.00000 0.00000 -0.00001 -0.00001 2.06030 R17 2.06004 0.00000 0.00000 -0.00001 -0.00001 2.06004 R18 2.05788 0.00000 0.00000 -0.00001 -0.00001 2.05787 R19 2.69214 0.00001 0.00000 0.00002 0.00002 2.69215 R20 1.81771 -0.00001 0.00000 -0.00002 -0.00002 1.81769 A1 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A2 1.89534 0.00000 0.00000 0.00001 0.00001 1.89534 A3 1.92656 0.00000 0.00000 0.00001 0.00001 1.92657 A4 1.89241 0.00000 0.00000 -0.00002 -0.00002 1.89239 A5 1.92293 0.00000 0.00000 0.00000 0.00000 1.92293 A6 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A7 1.92050 0.00000 0.00000 0.00002 0.00002 1.92052 A8 1.94648 0.00000 0.00000 0.00000 0.00000 1.94648 A9 1.92053 0.00000 0.00000 -0.00003 -0.00003 1.92050 A10 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A11 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A12 1.93390 0.00000 0.00000 0.00000 0.00000 1.93390 A13 1.85042 0.00000 0.00000 -0.00001 -0.00001 1.85041 A14 1.86270 0.00000 0.00000 -0.00001 -0.00001 1.86269 A15 2.03069 0.00000 0.00000 0.00001 0.00001 2.03069 A16 1.87071 0.00000 0.00000 -0.00001 -0.00001 1.87070 A17 1.92077 0.00000 0.00000 0.00002 0.00002 1.92079 A18 1.92088 0.00000 0.00000 0.00001 0.00001 1.92089 A19 2.06693 0.00000 0.00000 0.00000 0.00000 2.06694 A20 2.13320 0.00000 0.00000 0.00002 0.00002 2.13322 A21 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A22 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A23 1.94726 0.00000 0.00000 0.00003 0.00003 1.94729 A24 1.95062 0.00000 0.00000 0.00001 0.00001 1.95063 A25 1.84943 0.00000 0.00000 0.00000 0.00000 1.84944 A26 1.89594 0.00000 0.00000 -0.00001 -0.00001 1.89593 A27 1.87439 0.00000 0.00000 -0.00003 -0.00003 1.87436 A28 1.91925 0.00000 0.00000 -0.00002 -0.00002 1.91923 A29 1.93125 0.00000 0.00000 -0.00001 -0.00001 1.93125 A30 1.93411 0.00000 0.00000 0.00002 0.00002 1.93413 A31 1.88800 0.00000 0.00000 -0.00001 -0.00001 1.88799 A32 1.88464 0.00000 0.00000 0.00002 0.00002 1.88466 A33 1.90538 0.00000 0.00000 -0.00001 -0.00001 1.90537 A34 1.91832 -0.00001 0.00000 -0.00002 -0.00002 1.91830 A35 1.77078 0.00001 0.00000 0.00002 0.00002 1.77081 D1 0.94826 0.00000 0.00000 -0.00015 -0.00015 0.94811 D2 3.12111 0.00000 0.00000 -0.00011 -0.00011 3.12100 D3 -1.00859 0.00000 0.00000 -0.00014 -0.00014 -1.00873 D4 -1.14668 0.00000 0.00000 -0.00016 -0.00016 -1.14684 D5 1.02617 0.00000 0.00000 -0.00012 -0.00012 1.02605 D6 -3.10353 0.00000 0.00000 -0.00015 -0.00015 -3.10368 D7 3.04538 0.00000 0.00000 -0.00014 -0.00014 3.04524 D8 -1.06495 0.00000 0.00000 -0.00010 -0.00010 -1.06505 D9 1.08853 0.00000 0.00000 -0.00013 -0.00013 1.08840 D10 0.94225 0.00000 0.00000 -0.00003 -0.00003 0.94222 D11 -1.04797 0.00000 0.00000 -0.00001 -0.00001 -1.04799 D12 3.08387 0.00000 0.00000 -0.00002 -0.00002 3.08385 D13 -1.22915 0.00000 0.00000 -0.00006 -0.00006 -1.22921 D14 3.06381 0.00000 0.00000 -0.00004 -0.00004 3.06377 D15 0.91246 0.00000 0.00000 -0.00004 -0.00004 0.91242 D16 2.98398 0.00000 0.00000 -0.00006 -0.00006 2.98391 D17 0.99375 0.00000 0.00000 -0.00004 -0.00004 0.99371 D18 -1.15760 0.00000 0.00000 -0.00005 -0.00005 -1.15764 D19 -1.13968 0.00000 0.00000 -0.00015 -0.00015 -1.13983 D20 3.05881 0.00000 0.00000 -0.00012 -0.00012 3.05869 D21 0.94264 0.00000 0.00000 -0.00012 -0.00012 0.94253 D22 1.01710 0.00000 0.00000 -0.00011 -0.00011 1.01700 D23 -1.06759 0.00000 0.00000 -0.00008 -0.00008 -1.06767 D24 3.09943 0.00000 0.00000 -0.00008 -0.00008 3.09935 D25 2.99764 0.00000 0.00000 -0.00010 -0.00010 2.99754 D26 0.91295 0.00000 0.00000 -0.00007 -0.00007 0.91288 D27 -1.20322 0.00000 0.00000 -0.00007 -0.00007 -1.20329 D28 -1.08388 0.00000 0.00000 -0.00002 -0.00002 -1.08391 D29 -3.12559 0.00000 0.00000 -0.00003 -0.00003 -3.12562 D30 1.07693 0.00000 0.00000 -0.00005 -0.00005 1.07687 D31 -1.51418 0.00000 0.00000 0.00007 0.00007 -1.51410 D32 1.46229 0.00000 0.00000 0.00026 0.00026 1.46255 D33 0.59025 0.00000 0.00000 0.00008 0.00008 0.59033 D34 -2.71647 0.00000 0.00000 0.00026 0.00026 -2.71621 D35 2.64817 0.00000 0.00000 0.00008 0.00008 2.64825 D36 -0.65855 0.00000 0.00000 0.00026 0.00026 -0.65829 D37 0.64974 0.00000 0.00000 0.00000 0.00000 0.64974 D38 -1.41167 0.00000 0.00000 -0.00003 -0.00003 -1.41170 D39 2.77256 0.00000 0.00000 -0.00001 -0.00001 2.77255 D40 -2.65739 0.00000 0.00000 0.00018 0.00018 -2.65721 D41 1.56438 0.00000 0.00000 0.00016 0.00016 1.56454 D42 -0.53457 0.00000 0.00000 0.00017 0.00017 -0.53440 D43 -1.84548 0.00000 0.00000 -0.00005 -0.00005 -1.84553 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-2.458538D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5223 -DE/DX = 0.0 ! ! R5 R(5,6) 1.548 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4376 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4862 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0825 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4837 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,18) 1.089 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4246 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6759 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5948 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3839 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4271 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1759 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.526 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0365 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5251 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.0383 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6689 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4117 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.8046 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0213 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.7248 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3497 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.184 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0521 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0584 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.4264 -DE/DX = 0.0 ! ! A20 A(6,9,11) 122.2235 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.6869 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2605 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5697 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7625 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.9646 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6294 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.3945 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9647 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6527 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.8166 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1746 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.982 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.1701 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9114 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4584 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3314 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.8267 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7879 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.6999 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.7953 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.8193 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4874 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.0174 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.368 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.9872 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -60.0445 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 176.6925 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.4251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.5433 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.2802 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.9694 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.9377 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.3254 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.2988 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.2571 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0095 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.2758 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.1684 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5841 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.7523 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 52.3082 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.9393 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.102 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.0829 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.7033 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -86.7559 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 83.7831 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 33.8186 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -155.6425 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 151.7287 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -37.7324 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 37.2275 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -80.8826 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 158.856 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -152.2572 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 89.6326 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -30.6287 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -105.7379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE377\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\06-Jul-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M003\\0,2\H,1.5072874978,-0.9505531131,-1.9275873685\C,1.696139 6404,-1.0520000306,-0.8590904344\H,1.7773987398,-2.1122362585,-0.61801 83768\H,2.6454118481,-0.5727902331,-0.6274214188\C,0.5679869583,-0.416 4825365,-0.0585506155\C,-0.79293695,-1.0099810343,-0.4966878513\H,-0.6 934901686,-2.0939776575,-0.4026409786\H,-0.9054231546,-0.7869145217,-1 .561848014\C,-1.9885481917,-0.5411406295,0.2513290492\H,-2.2617323155, -1.0579265959,1.16240812\C,-2.6901953682,0.721053009,-0.0893343766\H,- 2.7127310112,0.8826435648,-1.1695081549\H,-2.1790274751,1.5943674418,0 .3359758069\H,-3.7141189682,0.7282041956,0.2853563361\C,0.7915351543,- 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THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 6 days 1 hours 52 minutes 48.8 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 17:08:25 2018.