Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307055/Gau-167569.inp" -scrdir="/scratch/10307055/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 167574. 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-p09-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; ---- M009 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.53159 -0.79111 -1.95189 6 1.70423 -1.01235 -0.89175 1 1.75153 -2.10099 -0.77243 1 2.67478 -0.59965 -0.5991 6 0.58283 -0.42743 -0.02615 6 -0.8026 -0.96021 -0.51559 1 -0.72959 -2.05625 -0.46486 1 -0.89174 -0.69472 -1.57879 6 -2.01377 -0.495 0.22774 1 -2.27167 -0.99604 1.15874 6 -2.75858 0.74519 -0.14253 1 -2.82303 0.86583 -1.23331 1 -2.25799 1.65286 0.23714 1 -3.77789 0.74146 0.26252 6 0.81515 -0.7039 1.46202 1 0.801 -1.78397 1.65236 1 0.03608 -0.23354 2.0696 1 1.7856 -0.31193 1.77968 8 0.45605 0.99805 -0.26091 8 1.6737 1.67313 0.18753 1 1.96976 2.06083 -0.65508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 estimate D2E/DX2 ! ! R2 R(2,3) 1.0962 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5326 estimate D2E/DX2 ! ! R5 R(5,6) 1.563 estimate D2E/DX2 ! ! R6 R(5,15) 1.5314 estimate D2E/DX2 ! ! R7 R(5,19) 1.4502 estimate D2E/DX2 ! ! R8 R(6,7) 1.0996 estimate D2E/DX2 ! ! R9 R(6,8) 1.0995 estimate D2E/DX2 ! ! R10 R(6,9) 1.4953 estimate D2E/DX2 ! ! R11 R(9,10) 1.0883 estimate D2E/DX2 ! ! R12 R(9,11) 1.4933 estimate D2E/DX2 ! ! R13 R(11,12) 1.0993 estimate D2E/DX2 ! ! R14 R(11,13) 1.1039 estimate D2E/DX2 ! ! R15 R(11,14) 1.0968 estimate D2E/DX2 ! ! R16 R(15,16) 1.0968 estimate D2E/DX2 ! ! R17 R(15,17) 1.0942 estimate D2E/DX2 ! ! R18 R(15,18) 1.0938 estimate D2E/DX2 ! ! R19 R(19,20) 1.4627 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2026 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7843 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7203 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.8843 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4334 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7261 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9757 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.651 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.3447 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1639 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.9393 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.3671 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.4539 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.1465 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8982 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9348 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8721 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.2937 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.6243 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.4433 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4945 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.8027 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.6619 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.1176 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.1984 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.2895 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.1494 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.7308 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6188 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.5264 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.2974 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.4456 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.3442 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.88 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.7792 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.0395 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -55.9084 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.0446 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.1367 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -175.7322 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.525 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.2936 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 64.8375 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.9557 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.6148 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.5905 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.9316 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 178.498 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 54.7033 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.0181 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.4477 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.347 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.05 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.8995 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.6434 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.9078 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.1426 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.3988 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 173.8316 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.7812 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -66.4749 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -64.9225 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.2818 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.9535 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -81.401 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 89.2875 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 38.8972 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -150.4144 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 156.2756 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -33.036 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 38.9824 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -79.6297 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 160.1516 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -150.3424 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 91.0455 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -29.1733 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 118.8188 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 1.531588 -0.791107 -1.951891 2 6 0 1.704225 -1.012348 -0.891753 3 1 0 1.751534 -2.100988 -0.772430 4 1 0 2.674780 -0.599647 -0.599098 5 6 0 0.582829 -0.427432 -0.026148 6 6 0 -0.802599 -0.960211 -0.515586 7 1 0 -0.729585 -2.056250 -0.464861 8 1 0 -0.891735 -0.694720 -1.578790 9 6 0 -2.013767 -0.495001 0.227738 10 1 0 -2.271669 -0.996040 1.158736 11 6 0 -2.758581 0.745187 -0.142529 12 1 0 -2.823031 0.865832 -1.233314 13 1 0 -2.257986 1.652861 0.237142 14 1 0 -3.777891 0.741462 0.262523 15 6 0 0.815154 -0.703898 1.462021 16 1 0 0.800997 -1.783965 1.652360 17 1 0 0.036079 -0.233542 2.069602 18 1 0 1.785597 -0.311933 1.779681 19 8 0 0.456046 0.998048 -0.260914 20 8 0 1.673703 1.673130 0.187534 21 1 0 1.969763 2.060833 -0.655080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096651 0.000000 3 H 1.776314 1.096181 0.000000 4 H 1.781458 1.094507 1.771003 0.000000 5 C 2.177358 1.532621 2.173384 2.175819 0.000000 6 C 2.745906 2.535426 2.809081 3.497019 1.562950 7 H 2.987432 2.682424 2.500510 3.705322 2.137276 8 H 2.453770 2.704055 3.100754 3.699847 2.157888 9 C 4.172290 3.917189 4.213908 4.762046 2.609853 10 H 4.917597 4.473534 4.597442 5.264453 3.142519 11 C 4.903013 4.854575 5.370161 5.615910 3.543106 12 H 4.714287 4.913275 5.471844 5.725014 3.837924 13 H 5.012556 4.906818 5.584520 5.486827 3.530888 14 H 5.953399 5.870417 6.302792 6.646648 4.523884 15 C 3.489366 2.534924 2.796684 2.778001 1.531357 16 H 3.809220 2.807797 2.623667 3.159547 2.169140 17 H 4.326642 3.486958 3.808843 3.770774 2.174557 18 H 3.770777 2.762926 3.116913 2.555781 2.172788 19 O 2.686498 2.449000 3.397641 2.754955 1.450235 20 O 3.266466 2.894406 3.895068 2.605084 2.376558 21 H 3.163428 3.093698 4.169190 2.752878 2.917294 6 7 8 9 10 6 C 0.000000 7 H 1.099639 0.000000 8 H 1.099470 1.766605 0.000000 9 C 1.495286 2.136894 2.135974 0.000000 10 H 2.227735 2.477526 3.080432 1.088260 0.000000 11 C 2.621721 3.474014 2.760669 1.493289 2.227610 12 H 2.816330 3.675813 2.506907 2.154402 3.080985 13 H 3.084298 4.072631 3.267321 2.161722 2.804675 14 H 3.514756 4.201006 3.712539 2.154573 2.467958 15 C 2.567830 2.815661 3.487131 3.093523 3.115414 16 H 2.819589 2.626679 3.806853 3.407913 3.210260 17 H 2.813294 3.214344 3.792662 2.768157 2.595531 18 H 3.519556 3.795623 4.312071 4.108188 4.161128 19 O 2.341756 3.282690 2.533530 2.927106 3.665000 20 O 3.682517 4.484383 3.912555 4.277832 4.861446 21 H 4.102701 4.926767 4.078539 4.814579 5.533909 11 12 13 14 15 11 C 0.000000 12 H 1.099327 0.000000 13 H 1.103910 1.760946 0.000000 14 H 1.096847 1.778976 1.772401 0.000000 15 C 4.176842 4.792210 4.061875 4.962250 0.000000 16 H 4.721105 5.336864 4.813730 5.410697 1.096802 17 H 3.696155 4.504707 3.489865 4.331574 1.094234 18 H 5.045983 5.630695 4.752937 5.862065 1.093757 19 O 3.226729 3.422775 2.835985 4.273879 2.448282 20 O 4.540392 4.784470 3.932054 5.531140 2.830492 21 H 4.934660 4.973254 4.340088 5.968104 3.668648 16 17 18 19 20 16 H 0.000000 17 H 1.778483 0.000000 18 H 1.775535 1.775109 0.000000 19 O 3.393995 2.669174 2.765463 0.000000 20 O 3.854716 3.139967 2.547141 1.462713 0.000000 21 H 4.633871 4.053046 3.404702 1.891089 0.973634 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 1.531588 -0.791107 -1.951891 2 6 0 1.704225 -1.012348 -0.891753 3 1 0 1.751534 -2.100988 -0.772430 4 1 0 2.674780 -0.599647 -0.599098 5 6 0 0.582829 -0.427432 -0.026148 6 6 0 -0.802599 -0.960211 -0.515586 7 1 0 -0.729585 -2.056250 -0.464861 8 1 0 -0.891735 -0.694720 -1.578790 9 6 0 -2.013767 -0.495001 0.227738 10 1 0 -2.271669 -0.996040 1.158736 11 6 0 -2.758581 0.745187 -0.142529 12 1 0 -2.823031 0.865832 -1.233314 13 1 0 -2.257986 1.652861 0.237142 14 1 0 -3.777891 0.741462 0.262523 15 6 0 0.815154 -0.703898 1.462021 16 1 0 0.800997 -1.783965 1.652360 17 1 0 0.036079 -0.233542 2.069602 18 1 0 1.785597 -0.311933 1.779681 19 8 0 0.456046 0.998048 -0.260914 20 8 0 1.673703 1.673130 0.187534 21 1 0 1.969763 2.060833 -0.655080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7136486 1.4045754 1.1980639 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 411.5647458134 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 = 411.5516702865 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.97D-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) = -386.793007673 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.30660 -19.30647 -10.35364 -10.29129 -10.29076 Alpha occ. eigenvalues -- -10.27787 -10.27332 -10.27224 -1.21187 -1.01828 Alpha occ. eigenvalues -- -0.89524 -0.85830 -0.79019 -0.78561 -0.68512 Alpha occ. eigenvalues -- -0.64244 -0.60335 -0.57410 -0.55301 -0.53081 Alpha occ. eigenvalues -- -0.51898 -0.50030 -0.48957 -0.47741 -0.46672 Alpha occ. eigenvalues -- -0.46229 -0.44229 -0.43953 -0.42586 -0.41385 Alpha occ. eigenvalues -- -0.38989 -0.34777 -0.26464 Alpha virt. eigenvalues -- 0.02909 0.03478 0.03853 0.03944 0.05182 Alpha virt. eigenvalues -- 0.05337 0.05752 0.05968 0.06193 0.07436 Alpha virt. eigenvalues -- 0.07742 0.08108 0.08504 0.08998 0.10608 Alpha virt. eigenvalues -- 0.11036 0.11380 0.11970 0.12505 0.12741 Alpha virt. eigenvalues -- 0.13466 0.13614 0.13908 0.14142 0.14444 Alpha virt. eigenvalues -- 0.14706 0.15424 0.15667 0.15939 0.16333 Alpha virt. eigenvalues -- 0.16927 0.17159 0.17561 0.18440 0.18935 Alpha virt. eigenvalues -- 0.19632 0.20531 0.20797 0.21482 0.22827 Alpha virt. eigenvalues -- 0.23081 0.23375 0.23671 0.24045 0.24582 Alpha virt. eigenvalues -- 0.24960 0.25512 0.26551 0.27335 0.27563 Alpha virt. eigenvalues -- 0.28214 0.28476 0.29168 0.29637 0.30251 Alpha virt. eigenvalues -- 0.30653 0.31475 0.31740 0.32166 0.32597 Alpha virt. eigenvalues -- 0.33115 0.33515 0.34293 0.35004 0.35227 Alpha virt. eigenvalues -- 0.35712 0.36085 0.36469 0.36724 0.37179 Alpha virt. eigenvalues -- 0.37426 0.38264 0.38468 0.38636 0.39161 Alpha virt. eigenvalues -- 0.39485 0.39957 0.40561 0.40929 0.41481 Alpha virt. eigenvalues -- 0.41723 0.42317 0.42763 0.43123 0.43669 Alpha virt. eigenvalues -- 0.43723 0.44570 0.44781 0.45293 0.45891 Alpha virt. eigenvalues -- 0.46152 0.46360 0.46597 0.47104 0.47816 Alpha virt. eigenvalues -- 0.48265 0.48452 0.49183 0.50037 0.50529 Alpha virt. eigenvalues -- 0.50980 0.51358 0.51590 0.52095 0.52939 Alpha virt. eigenvalues -- 0.53261 0.53935 0.54670 0.54848 0.55522 Alpha virt. eigenvalues -- 0.55831 0.56282 0.56922 0.57282 0.58192 Alpha virt. eigenvalues -- 0.58655 0.59428 0.60360 0.60776 0.61583 Alpha virt. eigenvalues -- 0.61833 0.61986 0.62717 0.63482 0.64183 Alpha virt. eigenvalues -- 0.64779 0.65401 0.66618 0.67013 0.67892 Alpha virt. eigenvalues -- 0.68670 0.69214 0.70645 0.70788 0.71678 Alpha virt. eigenvalues -- 0.72294 0.72614 0.73224 0.73786 0.75479 Alpha virt. eigenvalues -- 0.75567 0.76337 0.77498 0.77838 0.78726 Alpha virt. eigenvalues -- 0.78963 0.79550 0.80394 0.80787 0.81633 Alpha virt. eigenvalues -- 0.82020 0.82165 0.82838 0.83270 0.84051 Alpha virt. eigenvalues -- 0.84978 0.85623 0.85832 0.86269 0.86793 Alpha virt. eigenvalues -- 0.87727 0.88064 0.89078 0.89486 0.90857 Alpha virt. eigenvalues -- 0.90957 0.91359 0.92032 0.92355 0.92659 Alpha virt. eigenvalues -- 0.93401 0.94170 0.94682 0.94954 0.95302 Alpha virt. eigenvalues -- 0.96253 0.96978 0.97449 0.98145 0.98975 Alpha virt. eigenvalues -- 0.99136 0.99437 1.00164 1.01188 1.01855 Alpha virt. eigenvalues -- 1.02342 1.02855 1.03240 1.04111 1.05051 Alpha virt. eigenvalues -- 1.05638 1.06050 1.06351 1.08042 1.08284 Alpha virt. eigenvalues -- 1.09264 1.09522 1.09952 1.11309 1.11591 Alpha virt. eigenvalues -- 1.12724 1.13012 1.13215 1.14191 1.14327 Alpha virt. eigenvalues -- 1.15587 1.16053 1.16532 1.17548 1.18777 Alpha virt. eigenvalues -- 1.19307 1.19926 1.20772 1.21609 1.22144 Alpha virt. eigenvalues -- 1.22361 1.23247 1.23710 1.24717 1.25398 Alpha virt. eigenvalues -- 1.26799 1.27046 1.28087 1.28727 1.29581 Alpha virt. eigenvalues -- 1.30179 1.30830 1.31956 1.32444 1.32707 Alpha virt. eigenvalues -- 1.33941 1.34516 1.36585 1.36924 1.37057 Alpha virt. eigenvalues -- 1.37398 1.38744 1.39038 1.40115 1.40855 Alpha virt. eigenvalues -- 1.42931 1.43100 1.43934 1.45025 1.45365 Alpha virt. eigenvalues -- 1.45863 1.46501 1.47291 1.48359 1.48722 Alpha virt. eigenvalues -- 1.49970 1.50346 1.50691 1.51507 1.52554 Alpha virt. eigenvalues -- 1.52665 1.53870 1.54178 1.55359 1.55943 Alpha virt. eigenvalues -- 1.56406 1.57072 1.57218 1.58581 1.59054 Alpha virt. eigenvalues -- 1.59078 1.60264 1.60685 1.61911 1.62523 Alpha virt. eigenvalues -- 1.62982 1.63244 1.64203 1.64318 1.64834 Alpha virt. eigenvalues -- 1.66493 1.67359 1.67756 1.68161 1.69456 Alpha virt. eigenvalues -- 1.70023 1.70475 1.70969 1.71922 1.72876 Alpha virt. eigenvalues -- 1.73102 1.74100 1.75085 1.75458 1.76634 Alpha virt. eigenvalues -- 1.76963 1.78202 1.78942 1.80059 1.80696 Alpha virt. eigenvalues -- 1.81837 1.82219 1.83185 1.83420 1.84022 Alpha virt. eigenvalues -- 1.85240 1.86927 1.87918 1.88488 1.88598 Alpha virt. eigenvalues -- 1.89824 1.91231 1.92695 1.93394 1.93849 Alpha virt. eigenvalues -- 1.94796 1.95684 1.96303 1.97534 1.98502 Alpha virt. eigenvalues -- 1.99665 2.00309 2.01064 2.01747 2.03091 Alpha virt. eigenvalues -- 2.03460 2.05131 2.06630 2.06856 2.09652 Alpha virt. eigenvalues -- 2.09715 2.10165 2.11156 2.12415 2.12803 Alpha virt. eigenvalues -- 2.14250 2.15676 2.15883 2.17456 2.17757 Alpha virt. eigenvalues -- 2.18678 2.19689 2.20182 2.21759 2.23737 Alpha virt. eigenvalues -- 2.23843 2.25501 2.27054 2.27300 2.27915 Alpha virt. eigenvalues -- 2.29953 2.32327 2.33892 2.35257 2.36255 Alpha virt. eigenvalues -- 2.37005 2.38312 2.39334 2.39761 2.41654 Alpha virt. eigenvalues -- 2.42131 2.43457 2.43771 2.46728 2.49393 Alpha virt. eigenvalues -- 2.50679 2.51516 2.52006 2.56447 2.57780 Alpha virt. eigenvalues -- 2.59510 2.62128 2.62805 2.69812 2.69903 Alpha virt. eigenvalues -- 2.71317 2.72627 2.73857 2.77122 2.80600 Alpha virt. eigenvalues -- 2.81289 2.83303 2.85640 2.88725 2.91935 Alpha virt. eigenvalues -- 2.95648 2.95995 2.99507 3.02051 3.04054 Alpha virt. eigenvalues -- 3.07309 3.09657 3.11849 3.13436 3.16019 Alpha virt. eigenvalues -- 3.16668 3.17329 3.21989 3.23714 3.25514 Alpha virt. eigenvalues -- 3.25942 3.28051 3.29426 3.32144 3.33495 Alpha virt. eigenvalues -- 3.33885 3.35350 3.37389 3.38737 3.39867 Alpha virt. eigenvalues -- 3.40428 3.41360 3.41935 3.43326 3.43965 Alpha virt. eigenvalues -- 3.44208 3.46952 3.49195 3.49765 3.50363 Alpha virt. eigenvalues -- 3.51863 3.53858 3.53967 3.54254 3.56210 Alpha virt. eigenvalues -- 3.56707 3.57742 3.58953 3.59742 3.60826 Alpha virt. eigenvalues -- 3.61261 3.62816 3.63585 3.64110 3.65484 Alpha virt. eigenvalues -- 3.66652 3.68231 3.69475 3.70255 3.72144 Alpha virt. eigenvalues -- 3.72674 3.73101 3.73194 3.74919 3.76297 Alpha virt. eigenvalues -- 3.77132 3.77945 3.78991 3.80182 3.81172 Alpha virt. eigenvalues -- 3.82937 3.84675 3.84923 3.87027 3.87553 Alpha virt. eigenvalues -- 3.88681 3.89185 3.89964 3.90026 3.92488 Alpha virt. eigenvalues -- 3.92924 3.95393 3.97136 3.99037 3.99161 Alpha virt. eigenvalues -- 4.01042 4.01813 4.03188 4.04078 4.05015 Alpha virt. eigenvalues -- 4.05847 4.07046 4.09168 4.09556 4.10228 Alpha virt. eigenvalues -- 4.12251 4.12757 4.13811 4.15097 4.16187 Alpha virt. eigenvalues -- 4.17508 4.18468 4.19118 4.21777 4.22191 Alpha virt. eigenvalues -- 4.23593 4.25524 4.26596 4.27617 4.30216 Alpha virt. eigenvalues -- 4.30906 4.31764 4.34376 4.34937 4.36564 Alpha virt. eigenvalues -- 4.39225 4.40969 4.42272 4.42945 4.45283 Alpha virt. eigenvalues -- 4.46588 4.46950 4.48831 4.49832 4.51978 Alpha virt. eigenvalues -- 4.52527 4.54628 4.55222 4.57498 4.57873 Alpha virt. eigenvalues -- 4.59275 4.59974 4.60850 4.63036 4.63879 Alpha virt. eigenvalues -- 4.64403 4.65395 4.67314 4.68671 4.70867 Alpha virt. eigenvalues -- 4.71647 4.73800 4.73928 4.76019 4.77534 Alpha virt. eigenvalues -- 4.79413 4.80202 4.82883 4.84936 4.85629 Alpha virt. eigenvalues -- 4.87974 4.89426 4.90651 4.92881 4.94342 Alpha virt. eigenvalues -- 4.94931 4.95883 4.98253 5.00807 5.01485 Alpha virt. eigenvalues -- 5.02695 5.04397 5.05369 5.06201 5.08486 Alpha virt. eigenvalues -- 5.09508 5.11365 5.11967 5.14783 5.15344 Alpha virt. eigenvalues -- 5.16780 5.18642 5.20026 5.20339 5.21317 Alpha virt. eigenvalues -- 5.22886 5.23475 5.24701 5.26988 5.27812 Alpha virt. eigenvalues -- 5.28934 5.30568 5.32327 5.34206 5.35669 Alpha virt. eigenvalues -- 5.38453 5.39133 5.41491 5.42382 5.43715 Alpha virt. eigenvalues -- 5.46664 5.50143 5.51996 5.52751 5.55670 Alpha virt. eigenvalues -- 5.56807 5.58071 5.63107 5.65327 5.65694 Alpha virt. eigenvalues -- 5.75334 5.76932 5.80530 5.82207 5.83453 Alpha virt. eigenvalues -- 5.86273 5.89946 5.91069 5.93377 5.94420 Alpha virt. eigenvalues -- 5.96180 5.97622 6.02143 6.03256 6.04556 Alpha virt. eigenvalues -- 6.09192 6.10919 6.21810 6.31225 6.35454 Alpha virt. eigenvalues -- 6.37939 6.39103 6.46709 6.48826 6.53637 Alpha virt. eigenvalues -- 6.58820 6.60701 6.62917 6.66277 6.68846 Alpha virt. eigenvalues -- 6.72339 6.73816 6.74501 6.79958 6.84156 Alpha virt. eigenvalues -- 6.89336 6.92652 6.97110 6.99245 7.03447 Alpha virt. eigenvalues -- 7.12777 7.15153 7.19136 7.28518 7.40252 Alpha virt. eigenvalues -- 7.52725 7.59306 7.73347 7.85844 8.15225 Alpha virt. eigenvalues -- 8.38360 15.19795 15.67388 16.07572 16.93065 Alpha virt. eigenvalues -- 17.23244 17.63342 18.62092 19.46643 Beta occ. eigenvalues -- -19.30664 -19.30639 -10.35231 -10.29171 -10.28009 Beta occ. eigenvalues -- -10.27788 -10.27405 -10.27220 -1.21166 -1.01738 Beta occ. eigenvalues -- -0.88686 -0.84645 -0.78984 -0.78337 -0.67117 Beta occ. eigenvalues -- -0.63157 -0.60293 -0.57132 -0.54888 -0.52725 Beta occ. eigenvalues -- -0.51475 -0.49757 -0.47714 -0.47524 -0.46508 Beta occ. eigenvalues -- -0.46086 -0.44104 -0.43414 -0.42106 -0.40795 Beta occ. eigenvalues -- -0.38940 -0.34738 Beta virt. eigenvalues -- 0.02386 0.03065 0.03779 0.04057 0.04118 Beta virt. eigenvalues -- 0.05353 0.05590 0.05980 0.06315 0.06420 Beta virt. eigenvalues -- 0.07630 0.07980 0.08365 0.08743 0.09101 Beta virt. eigenvalues -- 0.10817 0.11264 0.11881 0.12288 0.12678 Beta virt. eigenvalues -- 0.12984 0.13598 0.13794 0.14104 0.14330 Beta virt. eigenvalues -- 0.14600 0.14903 0.15703 0.15899 0.16222 Beta virt. eigenvalues -- 0.16585 0.17204 0.17409 0.17903 0.18599 Beta virt. eigenvalues -- 0.19162 0.19763 0.20738 0.20902 0.21659 Beta virt. eigenvalues -- 0.23143 0.23201 0.23540 0.23875 0.24218 Beta virt. eigenvalues -- 0.24792 0.25141 0.25956 0.26864 0.27690 Beta virt. eigenvalues -- 0.27719 0.28344 0.28667 0.29620 0.29754 Beta virt. eigenvalues -- 0.30437 0.30818 0.31599 0.31936 0.32320 Beta virt. eigenvalues -- 0.33010 0.33255 0.33690 0.34449 0.35129 Beta virt. eigenvalues -- 0.35586 0.35785 0.36291 0.36577 0.36872 Beta virt. eigenvalues -- 0.37305 0.37484 0.38595 0.38663 0.38792 Beta virt. eigenvalues -- 0.39299 0.39791 0.40040 0.40733 0.41169 Beta virt. eigenvalues -- 0.41582 0.41919 0.42376 0.42844 0.43237 Beta virt. eigenvalues -- 0.43853 0.44050 0.44746 0.44897 0.45590 Beta virt. eigenvalues -- 0.46035 0.46288 0.46456 0.46717 0.47337 Beta virt. eigenvalues -- 0.48150 0.48334 0.48746 0.49351 0.50155 Beta virt. eigenvalues -- 0.50698 0.51182 0.51455 0.51683 0.52198 Beta virt. eigenvalues -- 0.53065 0.53503 0.53983 0.54758 0.55015 Beta virt. eigenvalues -- 0.55689 0.56024 0.56387 0.57050 0.57323 Beta virt. eigenvalues -- 0.58287 0.58751 0.59578 0.60453 0.61140 Beta virt. eigenvalues -- 0.61636 0.61905 0.62224 0.62844 0.63567 Beta virt. eigenvalues -- 0.64355 0.64857 0.65477 0.66754 0.67003 Beta virt. eigenvalues -- 0.68099 0.68709 0.69236 0.70766 0.71073 Beta virt. eigenvalues -- 0.71976 0.72371 0.72783 0.73245 0.73763 Beta virt. eigenvalues -- 0.75572 0.75581 0.76425 0.77596 0.77977 Beta virt. eigenvalues -- 0.78845 0.79106 0.79595 0.80408 0.80836 Beta virt. eigenvalues -- 0.81709 0.82033 0.82243 0.82885 0.83342 Beta virt. eigenvalues -- 0.84101 0.85109 0.85656 0.85940 0.86281 Beta virt. eigenvalues -- 0.86896 0.87755 0.88260 0.89117 0.89484 Beta virt. eigenvalues -- 0.90916 0.91028 0.91494 0.92067 0.92390 Beta virt. eigenvalues -- 0.92736 0.93445 0.94364 0.94758 0.95084 Beta virt. eigenvalues -- 0.95429 0.96246 0.97045 0.97508 0.98208 Beta virt. eigenvalues -- 0.99026 0.99273 0.99556 1.00202 1.01320 Beta virt. eigenvalues -- 1.01908 1.02465 1.02925 1.03326 1.04196 Beta virt. eigenvalues -- 1.05092 1.05757 1.06161 1.06590 1.08151 Beta virt. eigenvalues -- 1.08332 1.09330 1.09562 1.10062 1.11320 Beta virt. eigenvalues -- 1.11643 1.12811 1.13154 1.13264 1.14275 Beta virt. eigenvalues -- 1.14667 1.15646 1.16101 1.16593 1.17690 Beta virt. eigenvalues -- 1.18921 1.19389 1.19918 1.20827 1.21724 Beta virt. eigenvalues -- 1.22202 1.22460 1.23317 1.23784 1.24731 Beta virt. eigenvalues -- 1.25538 1.26854 1.27157 1.28171 1.28858 Beta virt. eigenvalues -- 1.29706 1.30313 1.30856 1.31989 1.32537 Beta virt. eigenvalues -- 1.32794 1.33967 1.34545 1.36616 1.37045 Beta virt. eigenvalues -- 1.37101 1.37406 1.38796 1.39081 1.40166 Beta virt. eigenvalues -- 1.40880 1.42990 1.43283 1.44003 1.45167 Beta virt. eigenvalues -- 1.45472 1.45934 1.46494 1.47379 1.48520 Beta virt. eigenvalues -- 1.48882 1.50009 1.50570 1.50761 1.51581 Beta virt. eigenvalues -- 1.52708 1.52905 1.54051 1.54298 1.55503 Beta virt. eigenvalues -- 1.56085 1.56575 1.57146 1.57410 1.58684 Beta virt. eigenvalues -- 1.59132 1.59325 1.60463 1.60852 1.61954 Beta virt. eigenvalues -- 1.62656 1.63173 1.63287 1.64397 1.64418 Beta virt. eigenvalues -- 1.65058 1.66732 1.67495 1.67855 1.68213 Beta virt. eigenvalues -- 1.69755 1.70130 1.70623 1.71133 1.71974 Beta virt. eigenvalues -- 1.73053 1.73290 1.74221 1.75195 1.75558 Beta virt. eigenvalues -- 1.76715 1.77085 1.78342 1.79051 1.80189 Beta virt. eigenvalues -- 1.80848 1.81884 1.82417 1.83272 1.83704 Beta virt. eigenvalues -- 1.84089 1.85334 1.87129 1.88016 1.88632 Beta virt. eigenvalues -- 1.88815 1.90112 1.91302 1.92825 1.93794 Beta virt. eigenvalues -- 1.93926 1.94871 1.95953 1.96423 1.97632 Beta virt. eigenvalues -- 1.98701 2.00003 2.00479 2.01192 2.02053 Beta virt. eigenvalues -- 2.03138 2.03523 2.05228 2.06861 2.07009 Beta virt. eigenvalues -- 2.09732 2.09900 2.10279 2.11295 2.12672 Beta virt. eigenvalues -- 2.12878 2.14448 2.15731 2.15959 2.17534 Beta virt. eigenvalues -- 2.18078 2.19039 2.19894 2.20328 2.21781 Beta virt. eigenvalues -- 2.23823 2.23952 2.25658 2.27312 2.27464 Beta virt. eigenvalues -- 2.28166 2.30043 2.32607 2.34120 2.35658 Beta virt. eigenvalues -- 2.36589 2.37205 2.38495 2.39574 2.39949 Beta virt. eigenvalues -- 2.41800 2.42231 2.43615 2.43912 2.46873 Beta virt. eigenvalues -- 2.49515 2.50747 2.51730 2.52063 2.56677 Beta virt. eigenvalues -- 2.57917 2.59608 2.62217 2.62892 2.69873 Beta virt. eigenvalues -- 2.70575 2.71430 2.72743 2.73985 2.77473 Beta virt. eigenvalues -- 2.80702 2.81374 2.83556 2.85782 2.89095 Beta virt. eigenvalues -- 2.92025 2.96013 2.96686 2.99642 3.02276 Beta virt. eigenvalues -- 3.04457 3.07465 3.09841 3.12472 3.14352 Beta virt. eigenvalues -- 3.16553 3.16940 3.19029 3.22482 3.24545 Beta virt. eigenvalues -- 3.26176 3.26301 3.28754 3.29778 3.32356 Beta virt. eigenvalues -- 3.34193 3.34453 3.36184 3.37730 3.39108 Beta virt. eigenvalues -- 3.40068 3.40610 3.42078 3.42294 3.43675 Beta virt. eigenvalues -- 3.44545 3.44829 3.47210 3.49457 3.50167 Beta virt. eigenvalues -- 3.50874 3.52163 3.54095 3.54250 3.54531 Beta virt. eigenvalues -- 3.56551 3.57058 3.57966 3.59325 3.60260 Beta virt. eigenvalues -- 3.61182 3.61620 3.63049 3.63971 3.64595 Beta virt. eigenvalues -- 3.66110 3.67347 3.68588 3.69820 3.70517 Beta virt. eigenvalues -- 3.72753 3.72981 3.73413 3.73877 3.75300 Beta virt. eigenvalues -- 3.76705 3.77472 3.78439 3.79469 3.80577 Beta virt. eigenvalues -- 3.81757 3.83144 3.84785 3.85308 3.87743 Beta virt. eigenvalues -- 3.88023 3.89284 3.89725 3.90298 3.90513 Beta virt. eigenvalues -- 3.92741 3.93512 3.95649 3.97320 3.99305 Beta virt. eigenvalues -- 3.99626 4.01365 4.01912 4.03478 4.04361 Beta virt. eigenvalues -- 4.05311 4.06332 4.07269 4.09572 4.10029 Beta virt. eigenvalues -- 4.10474 4.12610 4.13012 4.14364 4.15484 Beta virt. eigenvalues -- 4.16389 4.17841 4.18709 4.19997 4.22072 Beta virt. eigenvalues -- 4.22632 4.23865 4.25772 4.27068 4.27818 Beta virt. eigenvalues -- 4.30754 4.31054 4.32159 4.34751 4.35305 Beta virt. eigenvalues -- 4.36801 4.39464 4.41095 4.42777 4.43484 Beta virt. eigenvalues -- 4.45507 4.46791 4.47291 4.49117 4.50283 Beta virt. eigenvalues -- 4.52196 4.52813 4.54857 4.55536 4.57838 Beta virt. eigenvalues -- 4.58199 4.59494 4.60205 4.61143 4.63320 Beta virt. eigenvalues -- 4.64091 4.64660 4.65590 4.67437 4.68895 Beta virt. eigenvalues -- 4.71135 4.71965 4.73966 4.74122 4.76120 Beta virt. eigenvalues -- 4.77682 4.79725 4.80318 4.83036 4.85099 Beta virt. eigenvalues -- 4.85984 4.88248 4.89608 4.91063 4.93135 Beta virt. eigenvalues -- 4.94619 4.95129 4.96128 4.98380 5.01026 Beta virt. eigenvalues -- 5.01708 5.03061 5.04609 5.05836 5.06503 Beta virt. eigenvalues -- 5.08650 5.09848 5.11565 5.12164 5.15004 Beta virt. eigenvalues -- 5.15814 5.17138 5.18891 5.20196 5.20566 Beta virt. eigenvalues -- 5.21471 5.23079 5.23747 5.24944 5.27228 Beta virt. eigenvalues -- 5.28005 5.29131 5.30785 5.32460 5.34395 Beta virt. eigenvalues -- 5.35794 5.38775 5.39419 5.41656 5.42583 Beta virt. eigenvalues -- 5.43808 5.46768 5.50363 5.52154 5.53005 Beta virt. eigenvalues -- 5.55890 5.57075 5.58163 5.63213 5.65566 Beta virt. eigenvalues -- 5.65785 5.75770 5.77280 5.80599 5.82367 Beta virt. eigenvalues -- 5.83543 5.86480 5.90008 5.91382 5.93466 Beta virt. eigenvalues -- 5.94737 5.96345 5.97707 6.02240 6.03483 Beta virt. eigenvalues -- 6.04689 6.09468 6.10991 6.21836 6.31323 Beta virt. eigenvalues -- 6.35920 6.38078 6.39203 6.46748 6.48862 Beta virt. eigenvalues -- 6.53890 6.58907 6.60734 6.62946 6.66291 Beta virt. eigenvalues -- 6.68861 6.72367 6.73834 6.74507 6.79962 Beta virt. eigenvalues -- 6.84164 6.89348 6.92661 6.97123 6.99265 Beta virt. eigenvalues -- 7.03453 7.12791 7.15168 7.19152 7.28528 Beta virt. eigenvalues -- 7.40258 7.52724 7.59306 7.73359 7.85848 Beta virt. eigenvalues -- 8.15235 8.38364 15.19826 15.67606 16.09017 Beta virt. eigenvalues -- 16.93069 17.23481 17.63344 18.62303 19.46837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414006 0.506697 0.009604 -0.012941 -0.064887 -0.046488 2 C 0.506697 6.882091 0.416289 0.436343 -0.461310 -0.035014 3 H 0.009604 0.416289 0.378245 -0.010292 0.018222 -0.021037 4 H -0.012941 0.436343 -0.010292 0.392129 -0.078003 0.022156 5 C -0.064887 -0.461310 0.018222 -0.078003 5.920584 -0.268386 6 C -0.046488 -0.035014 -0.021037 0.022156 -0.268386 6.047462 7 H -0.006900 0.003220 -0.009382 0.006855 -0.053356 0.500811 8 H -0.044650 -0.121550 -0.007824 -0.001236 -0.127234 0.480947 9 C 0.008411 0.006451 0.008690 -0.004318 0.138252 -0.315359 10 H -0.000317 0.003277 -0.000140 -0.000050 -0.054998 -0.024487 11 C 0.000136 0.006289 -0.000814 0.001669 0.009809 0.036256 12 H 0.000216 0.003567 0.000095 0.000157 -0.004514 -0.004622 13 H -0.000306 -0.000710 -0.000046 0.000141 -0.002116 -0.009297 14 H -0.000010 -0.000582 -0.000040 0.000078 0.003880 0.005950 15 C -0.004132 -0.120359 -0.019145 -0.038309 -0.390348 -0.089697 16 H -0.003285 -0.034743 -0.002818 -0.001079 0.011790 0.005330 17 H 0.002629 0.010250 0.000901 -0.003655 -0.054141 -0.055069 18 H -0.003935 -0.038384 -0.002505 -0.008583 -0.062938 0.009138 19 O 0.025474 0.094433 -0.001220 -0.002787 -0.520216 0.066238 20 O -0.008167 -0.013157 -0.000511 0.006590 -0.124064 0.019569 21 H 0.001393 0.026755 -0.000230 0.003953 -0.029021 0.000276 7 8 9 10 11 12 1 H -0.006900 -0.044650 0.008411 -0.000317 0.000136 0.000216 2 C 0.003220 -0.121550 0.006451 0.003277 0.006289 0.003567 3 H -0.009382 -0.007824 0.008690 -0.000140 -0.000814 0.000095 4 H 0.006855 -0.001236 -0.004318 -0.000050 0.001669 0.000157 5 C -0.053356 -0.127234 0.138252 -0.054998 0.009809 -0.004514 6 C 0.500811 0.480947 -0.315359 -0.024487 0.036256 -0.004622 7 H 0.434160 0.016272 -0.171913 0.011158 0.015007 0.001313 8 H 0.016272 0.574607 -0.161212 0.018013 -0.018632 0.001827 9 C -0.171913 -0.161212 7.149740 0.220387 -0.129489 -0.009233 10 H 0.011158 0.018013 0.220387 0.521975 -0.039177 0.008497 11 C 0.015007 -0.018632 -0.129489 -0.039177 5.834893 0.368615 12 H 0.001313 0.001827 -0.009233 0.008497 0.368615 0.338262 13 H -0.000047 0.004445 0.028631 0.004065 0.332325 0.007410 14 H 0.000002 -0.004554 -0.056920 -0.025275 0.469539 -0.004604 15 C -0.008200 0.053570 -0.028700 0.028298 -0.007148 0.000672 16 H -0.003315 0.008172 -0.007067 -0.002260 0.000061 -0.000042 17 H -0.008366 -0.003563 0.006442 0.002624 -0.005555 -0.000130 18 H 0.002313 0.004338 0.002074 0.001862 -0.000265 -0.000029 19 O -0.003211 0.016779 0.000428 0.009209 -0.011716 0.002247 20 O -0.001249 0.003008 -0.000188 -0.001948 -0.003312 -0.001800 21 H 0.000411 -0.001120 -0.000054 0.000103 0.001667 -0.000037 13 14 15 16 17 18 1 H -0.000306 -0.000010 -0.004132 -0.003285 0.002629 -0.003935 2 C -0.000710 -0.000582 -0.120359 -0.034743 0.010250 -0.038384 3 H -0.000046 -0.000040 -0.019145 -0.002818 0.000901 -0.002505 4 H 0.000141 0.000078 -0.038309 -0.001079 -0.003655 -0.008583 5 C -0.002116 0.003880 -0.390348 0.011790 -0.054141 -0.062938 6 C -0.009297 0.005950 -0.089697 0.005330 -0.055069 0.009138 7 H -0.000047 0.000002 -0.008200 -0.003315 -0.008366 0.002313 8 H 0.004445 -0.004554 0.053570 0.008172 -0.003563 0.004338 9 C 0.028631 -0.056920 -0.028700 -0.007067 0.006442 0.002074 10 H 0.004065 -0.025275 0.028298 -0.002260 0.002624 0.001862 11 C 0.332325 0.469539 -0.007148 0.000061 -0.005555 -0.000265 12 H 0.007410 -0.004604 0.000672 -0.000042 -0.000130 -0.000029 13 H 0.342661 -0.012894 0.003193 0.000183 0.000846 0.000021 14 H -0.012894 0.388216 -0.003116 0.000085 -0.000603 -0.000185 15 C 0.003193 -0.003116 6.538814 0.379480 0.456427 0.445358 16 H 0.000183 0.000085 0.379480 0.395704 -0.019950 -0.007371 17 H 0.000846 -0.000603 0.456427 -0.019950 0.390968 0.006464 18 H 0.000021 -0.000185 0.445358 -0.007371 0.006464 0.375661 19 O 0.003019 -0.001524 0.119452 -0.003337 0.022374 0.012377 20 O -0.001104 0.000706 -0.003678 0.009794 -0.011790 -0.019694 21 H 0.000329 0.000100 -0.004315 -0.001407 0.000363 0.002437 19 20 21 1 H 0.025474 -0.008167 0.001393 2 C 0.094433 -0.013157 0.026755 3 H -0.001220 -0.000511 -0.000230 4 H -0.002787 0.006590 0.003953 5 C -0.520216 -0.124064 -0.029021 6 C 0.066238 0.019569 0.000276 7 H -0.003211 -0.001249 0.000411 8 H 0.016779 0.003008 -0.001120 9 C 0.000428 -0.000188 -0.000054 10 H 0.009209 -0.001948 0.000103 11 C -0.011716 -0.003312 0.001667 12 H 0.002247 -0.001800 -0.000037 13 H 0.003019 -0.001104 0.000329 14 H -0.001524 0.000706 0.000100 15 C 0.119452 -0.003678 -0.004315 16 H -0.003337 0.009794 -0.001407 17 H 0.022374 -0.011790 0.000363 18 H 0.012377 -0.019694 0.002437 19 O 8.881589 -0.191032 0.056186 20 O -0.191032 8.546132 0.159872 21 H 0.056186 0.159872 0.608133 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001928 -0.001623 -0.000245 0.000396 0.000162 -0.000267 2 C -0.001623 0.019090 0.001007 -0.001867 -0.010487 -0.011328 3 H -0.000245 0.001007 -0.000985 0.001460 -0.001875 -0.001744 4 H 0.000396 -0.001867 0.001460 -0.006154 0.002139 -0.000577 5 C 0.000162 -0.010487 -0.001875 0.002139 0.051099 0.027236 6 C -0.000267 -0.011328 -0.001744 -0.000577 0.027236 0.031713 7 H 0.001476 -0.000903 -0.000172 -0.000380 0.008434 0.022445 8 H -0.000697 -0.000046 -0.000306 0.000428 -0.001298 0.015960 9 C -0.001003 0.005984 0.002392 -0.000274 -0.070067 -0.190155 10 H -0.000141 -0.000499 0.000071 -0.000076 -0.002374 0.013218 11 C 0.000364 -0.001716 -0.000329 -0.000133 0.002860 0.047397 12 H 0.000027 -0.000042 0.000008 -0.000013 0.000336 0.005245 13 H -0.000010 0.000490 0.000031 0.000019 0.001138 -0.006817 14 H 0.000035 -0.000215 -0.000039 -0.000010 -0.000115 0.005934 15 C -0.000870 0.003591 -0.000973 0.003778 -0.000752 0.011719 16 H 0.000126 0.000407 0.000124 -0.000323 -0.000997 0.000271 17 H 0.000017 0.000619 0.000511 -0.000491 0.002221 -0.005730 18 H -0.000299 -0.001417 -0.000731 0.001631 0.001774 0.003916 19 O -0.000317 0.001208 -0.000251 0.001369 0.003422 -0.001497 20 O -0.000447 0.000796 0.000338 -0.000544 -0.004066 -0.001003 21 H 0.000124 -0.000482 -0.000020 -0.000104 0.000465 0.000124 7 8 9 10 11 12 1 H 0.001476 -0.000697 -0.001003 -0.000141 0.000364 0.000027 2 C -0.000903 -0.000046 0.005984 -0.000499 -0.001716 -0.000042 3 H -0.000172 -0.000306 0.002392 0.000071 -0.000329 0.000008 4 H -0.000380 0.000428 -0.000274 -0.000076 -0.000133 -0.000013 5 C 0.008434 -0.001298 -0.070067 -0.002374 0.002860 0.000336 6 C 0.022445 0.015960 -0.190155 0.013218 0.047397 0.005245 7 H 0.012051 -0.000255 -0.026338 -0.000695 0.005370 -0.000111 8 H -0.000255 0.008036 -0.021144 0.001951 0.001811 -0.001061 9 C -0.026338 -0.021144 1.564136 -0.029930 -0.140258 -0.008988 10 H -0.000695 0.001951 -0.029930 -0.073906 0.004512 -0.000939 11 C 0.005370 0.001811 -0.140258 0.004512 -0.007443 0.009504 12 H -0.000111 -0.001061 -0.008988 -0.000939 0.009504 0.005606 13 H -0.000302 0.000497 0.000956 0.000701 0.011221 -0.001362 14 H 0.000577 -0.000249 -0.017702 -0.000820 0.013264 0.002930 15 C 0.001575 -0.000453 0.002352 0.000230 0.000625 -0.000134 16 H -0.000645 -0.000037 -0.001379 -0.000096 -0.000031 -0.000008 17 H -0.001241 -0.000385 0.002122 -0.001016 -0.000513 -0.000007 18 H 0.001220 0.000162 0.001603 -0.000170 0.000215 -0.000010 19 O -0.000921 -0.000056 0.001580 -0.000124 -0.000708 -0.000283 20 O -0.000718 0.000280 -0.000481 0.000188 0.000134 0.000040 21 H 0.000050 -0.000002 -0.000025 -0.000017 -0.000002 0.000004 13 14 15 16 17 18 1 H -0.000010 0.000035 -0.000870 0.000126 0.000017 -0.000299 2 C 0.000490 -0.000215 0.003591 0.000407 0.000619 -0.001417 3 H 0.000031 -0.000039 -0.000973 0.000124 0.000511 -0.000731 4 H 0.000019 -0.000010 0.003778 -0.000323 -0.000491 0.001631 5 C 0.001138 -0.000115 -0.000752 -0.000997 0.002221 0.001774 6 C -0.006817 0.005934 0.011719 0.000271 -0.005730 0.003916 7 H -0.000302 0.000577 0.001575 -0.000645 -0.001241 0.001220 8 H 0.000497 -0.000249 -0.000453 -0.000037 -0.000385 0.000162 9 C 0.000956 -0.017702 0.002352 -0.001379 0.002122 0.001603 10 H 0.000701 -0.000820 0.000230 -0.000096 -0.001016 -0.000170 11 C 0.011221 0.013264 0.000625 -0.000031 -0.000513 0.000215 12 H -0.001362 0.002930 -0.000134 -0.000008 -0.000007 -0.000010 13 H 0.044071 -0.004950 0.000049 -0.000068 0.000172 0.000002 14 H -0.004950 0.010968 -0.000126 0.000032 -0.000123 0.000030 15 C 0.000049 -0.000126 0.005136 0.000672 -0.002684 -0.004427 16 H -0.000068 0.000032 0.000672 -0.000077 0.000065 0.000443 17 H 0.000172 -0.000123 -0.002684 0.000065 -0.001792 -0.001818 18 H 0.000002 0.000030 -0.004427 0.000443 -0.001818 0.000477 19 O 0.000577 -0.000277 -0.004463 0.000172 0.000275 -0.001143 20 O 0.000250 -0.000076 0.001331 0.000073 0.000285 -0.000327 21 H -0.000011 0.000010 0.000136 0.000010 -0.000055 0.000144 19 20 21 1 H -0.000317 -0.000447 0.000124 2 C 0.001208 0.000796 -0.000482 3 H -0.000251 0.000338 -0.000020 4 H 0.001369 -0.000544 -0.000104 5 C 0.003422 -0.004066 0.000465 6 C -0.001497 -0.001003 0.000124 7 H -0.000921 -0.000718 0.000050 8 H -0.000056 0.000280 -0.000002 9 C 0.001580 -0.000481 -0.000025 10 H -0.000124 0.000188 -0.000017 11 C -0.000708 0.000134 -0.000002 12 H -0.000283 0.000040 0.000004 13 H 0.000577 0.000250 -0.000011 14 H -0.000277 -0.000076 0.000010 15 C -0.004463 0.001331 0.000136 16 H 0.000172 0.000073 0.000010 17 H 0.000275 0.000285 -0.000055 18 H -0.001143 -0.000327 0.000144 19 O -0.004731 0.001438 0.000583 20 O 0.001438 0.005660 -0.000822 21 H 0.000583 -0.000822 0.000058 Mulliken charges and spin densities: 1 2 1 H 0.227454 -0.001259 2 C -1.569852 0.002566 3 H 0.243961 -0.001727 4 H 0.291184 0.000273 5 C 2.192995 0.009257 6 C -0.324678 -0.033940 7 H 0.274418 0.020518 8 H 0.309597 0.003137 9 C -0.685051 1.073380 10 H 0.319185 -0.089932 11 C -0.860159 -0.053855 12 H 0.292132 0.010742 13 H 0.299251 0.046653 14 H 0.241752 0.009080 15 C -1.308113 0.016314 16 H 0.276075 -0.001267 17 H 0.262535 -0.009566 18 H 0.281845 0.001275 19 O -0.574760 -0.004147 20 O -0.363978 0.002330 21 H 0.174207 0.000169 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.807252 -0.000148 5 C 2.192995 0.009257 6 C 0.259336 -0.010285 9 C -0.365866 0.983449 11 C -0.027024 0.012621 15 C -0.487658 0.006755 19 O -0.574760 -0.004147 20 O -0.189771 0.002499 Electronic spatial extent (au): = 1149.4442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6350 Y= -0.8829 Z= -0.9520 Tot= 1.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6010 YY= -50.2912 ZZ= -50.1137 XY= 0.5244 XZ= -2.9309 YZ= -2.9345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4010 YY= -0.2893 ZZ= -0.1117 XY= 0.5244 XZ= -2.9309 YZ= -2.9345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7474 YYY= 12.5396 ZZZ= -2.6085 XYY= 10.2768 XXY= 12.5160 XXZ= -2.9363 XZZ= 3.6432 YZZ= 5.3870 YYZ= -5.3660 XYZ= -5.1518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.2015 YYYY= -363.4957 ZZZZ= -252.8775 XXXY= 22.0676 XXXZ= -17.1689 YYYX= 26.8196 YYYZ= -16.7117 ZZZX= -1.3724 ZZZY= -2.9926 XXYY= -206.1370 XXZZ= -188.4531 YYZZ= -105.7033 XXYZ= -14.6412 YYXZ= -14.4597 ZZXY= 9.5155 N-N= 4.115516702865D+02 E-N=-1.725624548774D+03 KE= 3.841610293196D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.20360 0.07265 0.06791 2 C(13) -0.00189 -2.12211 -0.75722 -0.70786 3 H(1) -0.00002 -0.07925 -0.02828 -0.02644 4 H(1) 0.00058 2.58787 0.92342 0.86322 5 C(13) 0.05470 61.49478 21.94287 20.51245 6 C(13) -0.02783 -31.28653 -11.16381 -10.43606 7 H(1) 0.00870 38.89209 13.87766 12.97300 8 H(1) 0.00486 21.73935 7.75714 7.25147 9 C(13) 0.03894 43.77697 15.62071 14.60242 10 H(1) -0.01350 -60.35980 -21.53788 -20.13386 11 C(13) -0.02734 -30.72996 -10.96521 -10.25041 12 H(1) 0.00928 41.49217 14.80544 13.84030 13 H(1) 0.02962 132.38971 47.23994 44.16045 14 H(1) 0.00528 23.60175 8.42169 7.87270 15 C(13) 0.00069 0.78092 0.27865 0.26049 16 H(1) 0.00008 0.37263 0.13296 0.12430 17 H(1) 0.00007 0.29699 0.10597 0.09907 18 H(1) -0.00006 -0.28568 -0.10194 -0.09529 19 O(17) -0.00090 0.54606 0.19485 0.18214 20 O(17) 0.00145 -0.87734 -0.31306 -0.29265 21 H(1) -0.00004 -0.20070 -0.07162 -0.06695 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002027 -0.002352 0.000326 2 Atom 0.004637 -0.002940 -0.001697 3 Atom 0.002621 -0.000619 -0.002002 4 Atom 0.003043 -0.001616 -0.001427 5 Atom 0.069976 -0.032581 -0.037395 6 Atom 0.010007 -0.005625 -0.004382 7 Atom 0.003483 0.002362 -0.005846 8 Atom 0.000691 -0.007750 0.007058 9 Atom 0.044733 0.025330 -0.070063 10 Atom -0.037499 -0.016945 0.054443 11 Atom -0.004520 0.014927 -0.010407 12 Atom -0.004734 0.002856 0.001878 13 Atom -0.006663 0.015612 -0.008949 14 Atom 0.006956 0.000729 -0.007685 15 Atom 0.008105 -0.006534 -0.001571 16 Atom 0.002524 -0.001267 -0.001257 17 Atom 0.005788 -0.007863 0.002075 18 Atom 0.003276 -0.002731 -0.000545 19 Atom 0.011634 -0.007671 -0.003963 20 Atom -0.003264 0.007938 -0.004674 21 Atom 0.000909 0.000081 -0.000990 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000341 -0.002850 0.000473 2 Atom -0.003090 -0.004666 0.001915 3 Atom -0.002172 -0.001407 0.000910 4 Atom -0.000114 -0.000967 0.000438 5 Atom 0.039041 0.025731 0.010897 6 Atom -0.004325 -0.010540 0.002458 7 Atom -0.012418 -0.005399 0.006223 8 Atom -0.000682 -0.012988 0.002009 9 Atom 0.594023 0.539286 0.529146 10 Atom 0.043166 -0.005208 -0.033052 11 Atom -0.000589 0.007862 0.001905 12 Atom -0.005577 0.005118 -0.011833 13 Atom -0.002575 0.001783 0.000210 14 Atom -0.012742 -0.000417 0.001252 15 Atom -0.003645 0.000827 0.001829 16 Atom -0.003239 0.003253 -0.002157 17 Atom -0.000439 0.009246 0.001077 18 Atom 0.000231 0.002520 0.000304 19 Atom 0.003536 -0.010633 0.000378 20 Atom 0.009286 0.002953 0.006785 21 Atom 0.001990 -0.000848 -0.000723 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.0905 0.9621 -0.2572 1 H(1) Bbb -0.0018 -0.934 -0.333 -0.312 0.5965 0.2592 0.7596 Bcc 0.0042 2.240 0.799 0.747 0.7975 -0.0847 -0.5973 Baa -0.0044 -0.587 -0.210 -0.196 0.1745 -0.6316 0.7554 2 C(13) Bbb -0.0039 -0.524 -0.187 -0.175 0.5171 0.7116 0.4756 Bcc 0.0083 1.111 0.397 0.371 0.8379 -0.3077 -0.4508 Baa -0.0025 -1.329 -0.474 -0.443 0.1278 -0.3095 0.9423 3 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.4954 0.8430 0.2097 Bcc 0.0042 2.220 0.792 0.741 0.8592 -0.4400 -0.2611 Baa -0.0020 -1.084 -0.387 -0.362 -0.1174 0.7053 -0.6992 4 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.1743 0.7077 0.6846 Bcc 0.0033 1.735 0.619 0.579 0.9777 -0.0415 -0.2060 Baa -0.0470 -6.303 -2.249 -2.103 -0.1733 0.8486 -0.4999 5 C(13) Bbb -0.0423 -5.677 -2.026 -1.894 -0.3400 0.4248 0.8390 Bcc 0.0893 11.980 4.275 3.996 0.9243 0.3154 0.2149 Baa -0.0100 -1.336 -0.477 -0.446 0.4587 -0.0456 0.8874 6 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 0.2139 0.9750 -0.0605 Bcc 0.0167 2.239 0.799 0.747 0.8625 -0.2176 -0.4569 Baa -0.0099 -5.295 -1.889 -1.766 0.4898 0.7336 -0.4711 7 H(1) Bbb -0.0082 -4.393 -1.568 -1.466 0.5484 0.1608 0.8206 Bcc 0.0182 9.689 3.457 3.232 0.6777 -0.6603 -0.3236 Baa -0.0098 -5.209 -1.859 -1.737 0.7198 -0.3527 0.5979 8 H(1) Bbb -0.0076 -4.078 -1.455 -1.360 0.3245 0.9324 0.1593 Bcc 0.0174 9.287 3.314 3.098 -0.6136 0.0794 0.7856 Baa -0.5592 -75.037 -26.775 -25.030 0.7463 -0.6559 -0.1132 9 C(13) Bbb -0.5528 -74.186 -26.471 -24.746 -0.2864 -0.4699 0.8350 Bcc 1.1120 149.223 53.247 49.776 0.6009 0.5907 0.5385 Baa -0.0739 -39.406 -14.061 -13.144 0.7495 -0.6478 -0.1365 10 H(1) Bbb 0.0020 1.062 0.379 0.354 0.6273 0.6293 0.4588 Bcc 0.0719 38.343 13.682 12.790 -0.2113 -0.4295 0.8780 Baa -0.0160 -2.144 -0.765 -0.715 -0.5669 -0.0614 0.8215 11 C(13) Bbb 0.0009 0.122 0.043 0.041 0.8238 -0.0422 0.5654 Bcc 0.0151 2.022 0.722 0.675 -0.0001 0.9972 0.0745 Baa -0.0095 -5.062 -1.806 -1.689 0.0719 0.7070 0.7036 12 H(1) Bbb -0.0074 -3.935 -1.404 -1.312 0.9410 0.1858 -0.2829 Bcc 0.0169 8.997 3.210 3.001 -0.3307 0.6824 -0.6519 Baa -0.0100 -5.339 -1.905 -1.781 -0.5041 -0.0577 0.8617 13 H(1) Bbb -0.0059 -3.148 -1.123 -1.050 0.8562 0.0976 0.5074 Bcc 0.0159 8.487 3.028 2.831 -0.1134 0.9936 0.0003 Baa -0.0096 -5.102 -1.821 -1.702 0.5619 0.7405 -0.3688 14 H(1) Bbb -0.0074 -3.973 -1.417 -1.325 0.2609 0.2644 0.9285 Bcc 0.0170 9.075 3.238 3.027 0.7850 -0.6179 -0.0446 Baa -0.0080 -1.073 -0.383 -0.358 0.2254 0.9290 -0.2934 15 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 0.0311 0.2942 0.9552 Bcc 0.0090 1.205 0.430 0.402 0.9738 -0.2244 0.0374 Baa -0.0034 -1.824 -0.651 -0.608 -0.0042 0.7048 0.7094 16 H(1) Bbb -0.0030 -1.576 -0.562 -0.526 0.6424 0.5456 -0.5382 Bcc 0.0064 3.400 1.213 1.134 0.7664 -0.4535 0.4550 Baa -0.0083 -4.432 -1.582 -1.479 0.2217 0.9298 -0.2938 17 H(1) Bbb -0.0051 -2.700 -0.963 -0.901 -0.5946 0.3677 0.7150 Bcc 0.0134 7.132 2.545 2.379 0.7729 0.0162 0.6343 Baa -0.0028 -1.481 -0.529 -0.494 0.0346 0.9843 -0.1733 18 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 -0.4467 0.1704 0.8783 Bcc 0.0045 2.424 0.865 0.809 0.8940 0.0470 0.4455 Baa -0.0107 0.776 0.277 0.259 0.4234 -0.5771 0.6983 19 O(17) Bbb -0.0067 0.482 0.172 0.161 0.1715 0.8080 0.5637 Bcc 0.0174 -1.258 -0.449 -0.419 0.8896 0.1189 -0.4411 Baa -0.0088 0.640 0.228 0.214 0.7218 -0.5624 0.4034 20 O(17) Bbb -0.0070 0.505 0.180 0.168 -0.5228 -0.0612 0.8502 Bcc 0.0158 -1.145 -0.409 -0.382 0.4534 0.8246 0.3382 Baa -0.0015 -0.822 -0.293 -0.274 -0.6049 0.7894 0.1049 21 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.2837 0.0905 0.9546 Bcc 0.0029 1.521 0.543 0.507 0.7441 0.6072 -0.2787 --------------------------------------------------------------------------------- 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 0.000110689 -0.000469231 0.003992473 2 6 -0.000851794 0.000202841 0.000336608 3 1 -0.000695392 0.003872519 0.000071371 4 1 -0.003560653 -0.001007289 -0.000585056 5 6 -0.001582393 0.004509354 -0.000708772 6 6 0.001431063 0.000101752 0.000318233 7 1 -0.000342687 0.003925579 0.000144386 8 1 0.000457160 -0.000487783 0.003601816 9 6 0.001569343 0.001500678 0.000349619 10 1 0.001207600 0.001756968 -0.003403025 11 6 0.000413967 -0.000240211 -0.000251577 12 1 0.000687228 -0.000895293 0.003935690 13 1 -0.001121605 -0.003951602 -0.001162422 14 1 0.004083323 -0.000352827 -0.001381560 15 6 -0.000422585 -0.000161953 -0.001150154 16 1 -0.000112434 0.003761232 -0.001321622 17 1 0.002125373 -0.001329871 -0.002576995 18 1 -0.003123246 -0.001224851 -0.001608082 19 8 0.014419419 -0.000128752 0.006436906 20 8 -0.011059748 -0.003961238 -0.014976200 21 1 -0.003632628 -0.005420023 0.009938364 ------------------------------------------------------------------- Cartesian Forces: Max 0.014976200 RMS 0.003930350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018105595 RMS 0.003284298 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 0.00334 0.00351 0.00465 0.00828 Eigenvalues --- 0.00855 0.00878 0.01027 0.03692 0.04114 Eigenvalues --- 0.05442 0.05535 0.05573 0.05606 0.05637 Eigenvalues --- 0.05686 0.06997 0.07112 0.07206 0.09966 Eigenvalues --- 0.13280 0.15824 0.15930 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16734 0.22031 Eigenvalues --- 0.22053 0.25000 0.26579 0.29183 0.29298 Eigenvalues --- 0.32877 0.33092 0.33253 0.33722 0.33741 Eigenvalues --- 0.33757 0.34033 0.34038 0.34055 0.34108 Eigenvalues --- 0.34297 0.34328 0.34382 0.35014 0.36627 Eigenvalues --- 0.38214 0.52641 RFO step: Lambda=-3.26060438D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04733055 RMS(Int)= 0.00202938 Iteration 2 RMS(Cart)= 0.00188953 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00001801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07237 -0.00397 0.00000 -0.01155 -0.01155 2.06082 R2 2.07148 -0.00387 0.00000 -0.01123 -0.01123 2.06025 R3 2.06832 -0.00369 0.00000 -0.01067 -0.01067 2.05765 R4 2.89623 -0.00680 0.00000 -0.02305 -0.02305 2.87318 R5 2.95355 -0.00857 0.00000 -0.03185 -0.03185 2.92169 R6 2.89385 -0.00689 0.00000 -0.02326 -0.02326 2.87059 R7 2.74055 -0.00955 0.00000 -0.02478 -0.02478 2.71577 R8 2.07802 -0.00393 0.00000 -0.01154 -0.01154 2.06648 R9 2.07770 -0.00364 0.00000 -0.01068 -0.01068 2.06702 R10 2.82568 -0.00717 0.00000 -0.02159 -0.02159 2.80409 R11 2.05651 -0.00401 0.00000 -0.01134 -0.01134 2.04518 R12 2.82191 -0.00683 0.00000 -0.02043 -0.02043 2.80148 R13 2.07743 -0.00404 0.00000 -0.01186 -0.01186 2.06556 R14 2.08609 -0.00416 0.00000 -0.01238 -0.01238 2.07371 R15 2.07274 -0.00430 0.00000 -0.01253 -0.01253 2.06022 R16 2.07265 -0.00393 0.00000 -0.01144 -0.01144 2.06121 R17 2.06780 -0.00352 0.00000 -0.01015 -0.01015 2.05766 R18 2.06690 -0.00368 0.00000 -0.01059 -0.01059 2.05631 R19 2.76413 -0.01811 0.00000 -0.04900 -0.04900 2.71513 R20 1.83990 -0.01186 0.00000 -0.02240 -0.02240 1.81750 A1 1.88849 0.00072 0.00000 0.00449 0.00448 1.89297 A2 1.89864 0.00063 0.00000 0.00378 0.00377 1.90241 A3 1.93243 -0.00060 0.00000 -0.00368 -0.00369 1.92874 A4 1.88294 0.00070 0.00000 0.00426 0.00425 1.88718 A5 1.92743 -0.00076 0.00000 -0.00463 -0.00464 1.92279 A6 1.93254 -0.00060 0.00000 -0.00371 -0.00372 1.92882 A7 1.91944 0.00023 0.00000 0.00076 0.00075 1.92019 A8 1.94868 0.00031 0.00000 0.00152 0.00152 1.95019 A9 1.92588 -0.00022 0.00000 0.00055 0.00055 1.92643 A10 1.95763 -0.00069 0.00000 -0.00577 -0.00577 1.95186 A11 1.77918 0.00022 0.00000 0.00150 0.00150 1.78068 A12 1.92627 0.00014 0.00000 0.00144 0.00144 1.92771 A13 1.84052 0.00136 0.00000 0.00636 0.00636 1.84687 A14 1.86750 0.00078 0.00000 0.00058 0.00055 1.86805 A15 2.04459 -0.00386 0.00000 -0.01922 -0.01924 2.02535 A16 1.86573 -0.00024 0.00000 0.00648 0.00645 1.87217 A17 1.91872 0.00086 0.00000 0.00311 0.00311 1.92184 A18 1.91763 0.00133 0.00000 0.00472 0.00466 1.92229 A19 2.06461 0.00072 0.00000 0.00171 0.00163 2.06625 A20 2.14020 -0.00196 0.00000 -0.00949 -0.00957 2.13063 A21 2.06723 0.00118 0.00000 0.00455 0.00447 2.07170 A22 1.94595 -0.00059 0.00000 -0.00364 -0.00366 1.94229 A23 1.95133 -0.00122 0.00000 -0.00811 -0.00813 1.94320 A24 1.94887 -0.00014 0.00000 -0.00015 -0.00015 1.94872 A25 1.85210 0.00071 0.00000 0.00297 0.00295 1.85505 A26 1.88842 0.00061 0.00000 0.00498 0.00498 1.89340 A27 1.87256 0.00076 0.00000 0.00475 0.00475 1.87730 A28 1.92247 -0.00071 0.00000 -0.00464 -0.00465 1.91782 A29 1.93262 -0.00080 0.00000 -0.00498 -0.00499 1.92762 A30 1.93066 -0.00045 0.00000 -0.00239 -0.00239 1.92827 A31 1.89414 0.00069 0.00000 0.00349 0.00347 1.89761 A32 1.89015 0.00061 0.00000 0.00388 0.00387 1.89402 A33 1.89273 0.00073 0.00000 0.00509 0.00509 1.89782 A34 1.90842 -0.00307 0.00000 -0.01211 -0.01211 1.89631 A35 1.74323 -0.00083 0.00000 -0.00507 -0.00507 1.73816 D1 0.97353 0.00025 0.00000 0.00086 0.00086 0.97439 D2 -3.12483 -0.00025 0.00000 -0.00496 -0.00496 -3.12979 D3 -0.97579 -0.00002 0.00000 -0.00164 -0.00164 -0.97743 D4 -1.11779 0.00024 0.00000 0.00064 0.00064 -1.11715 D5 1.06704 -0.00027 0.00000 -0.00518 -0.00518 1.06186 D6 -3.06710 -0.00003 0.00000 -0.00186 -0.00186 -3.06897 D7 3.08094 0.00024 0.00000 0.00070 0.00070 3.08164 D8 -1.01742 -0.00026 0.00000 -0.00512 -0.00512 -1.02254 D9 1.13163 -0.00003 0.00000 -0.00181 -0.00181 1.12982 D10 0.99406 0.00031 0.00000 -0.01004 -0.01003 0.98403 D11 -0.98811 -0.00038 0.00000 -0.02052 -0.02051 -1.00862 D12 3.13445 -0.00004 0.00000 -0.01360 -0.01362 3.12082 D13 -1.18563 0.00024 0.00000 -0.00839 -0.00838 -1.19401 D14 3.11538 -0.00045 0.00000 -0.01887 -0.01886 3.09652 D15 0.95475 -0.00011 0.00000 -0.01196 -0.01198 0.94278 D16 3.03719 0.00026 0.00000 -0.00831 -0.00830 3.02889 D17 1.05501 -0.00042 0.00000 -0.01879 -0.01878 1.03623 D18 -1.10561 -0.00008 0.00000 -0.01188 -0.01190 -1.11751 D19 -1.10043 -0.00005 0.00000 -0.00081 -0.00081 -1.10124 D20 3.08748 0.00006 0.00000 0.00106 0.00105 3.08853 D21 0.98861 -0.00003 0.00000 -0.00049 -0.00049 0.98812 D22 1.06304 -0.00004 0.00000 -0.00301 -0.00300 1.06004 D23 -1.03223 0.00007 0.00000 -0.00114 -0.00114 -1.03337 D24 -3.13110 -0.00002 0.00000 -0.00269 -0.00268 -3.13378 D25 3.03393 -0.00008 0.00000 -0.00362 -0.00362 3.03032 D26 0.93866 0.00003 0.00000 -0.00175 -0.00176 0.93690 D27 -1.16021 -0.00006 0.00000 -0.00330 -0.00330 -1.16351 D28 -1.13311 -0.00006 0.00000 -0.00327 -0.00327 -1.13639 D29 3.11160 -0.00034 0.00000 -0.00516 -0.00516 3.10644 D30 1.02893 0.00028 0.00000 0.00005 0.00005 1.02898 D31 -1.42071 -0.00019 0.00000 -0.00503 -0.00505 -1.42577 D32 1.55836 -0.00045 0.00000 -0.02790 -0.02789 1.53047 D33 0.67888 -0.00046 0.00000 -0.00787 -0.00788 0.67100 D34 -2.62523 -0.00073 0.00000 -0.03073 -0.03072 -2.65595 D35 2.72752 0.00056 0.00000 0.00470 0.00470 2.73222 D36 -0.57659 0.00029 0.00000 -0.01817 -0.01814 -0.59473 D37 0.68037 -0.00003 0.00000 0.00973 0.00975 0.69012 D38 -1.38980 0.00028 0.00000 0.01382 0.01382 -1.37598 D39 2.79517 0.00025 0.00000 0.01345 0.01346 2.80863 D40 -2.62397 -0.00034 0.00000 -0.01342 -0.01342 -2.63739 D41 1.58904 -0.00003 0.00000 -0.00933 -0.00935 1.57969 D42 -0.50917 -0.00006 0.00000 -0.00970 -0.00970 -0.51887 D43 2.07378 -0.00113 0.00000 -0.14337 -0.14337 1.93041 Item Value Threshold Converged? Maximum Force 0.018106 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.255106 0.001800 NO RMS Displacement 0.047360 0.001200 NO Predicted change in Energy=-1.686797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.524357 -0.775126 -1.937154 2 6 0 1.692512 -0.987610 -0.880816 3 1 0 1.748766 -2.068609 -0.750835 4 1 0 2.648012 -0.560152 -0.580953 5 6 0 0.564681 -0.416096 -0.036393 6 6 0 -0.794737 -0.964605 -0.527845 7 1 0 -0.711227 -2.053929 -0.480802 8 1 0 -0.887939 -0.691372 -1.582879 9 6 0 -1.990602 -0.511544 0.224804 10 1 0 -2.237881 -1.015862 1.149902 11 6 0 -2.711256 0.737296 -0.119873 12 1 0 -2.777681 0.871135 -1.202662 13 1 0 -2.187746 1.620372 0.267824 14 1 0 -3.720625 0.746058 0.292041 15 6 0 0.779527 -0.682216 1.443652 16 1 0 0.772350 -1.756508 1.632266 17 1 0 -0.010754 -0.218713 2.032079 18 1 0 1.737691 -0.280839 1.767519 19 8 0 0.423708 0.993572 -0.277805 20 8 0 1.611969 1.659182 0.179744 21 1 0 1.982326 1.925836 -0.666871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090538 0.000000 3 H 1.769409 1.090237 0.000000 4 H 1.774287 1.088861 1.764354 0.000000 5 C 2.159346 1.520422 2.154828 2.158140 0.000000 6 C 2.720341 2.512275 2.781718 3.466833 1.546094 7 H 2.958738 2.659889 2.474813 3.677756 2.123191 8 H 2.439611 2.690609 3.088898 3.677503 2.139510 9 C 4.135030 3.874837 4.166437 4.708328 2.570371 10 H 4.872608 4.424094 4.540312 5.203411 3.101833 11 C 4.850809 4.790355 5.306883 5.533328 3.474053 12 H 4.664460 4.851921 5.416176 5.645640 3.766767 13 H 4.937616 4.814286 5.490207 5.372120 3.437384 14 H 5.898572 5.803728 6.238924 6.559562 4.452227 15 C 3.463127 2.515941 2.770791 2.757746 1.519049 16 H 3.777483 2.784508 2.594218 3.138107 2.150407 17 H 4.291966 3.460821 3.776591 3.743469 2.156076 18 H 3.743585 2.741395 3.088422 2.534170 2.156001 19 O 2.663299 2.428697 3.369939 2.730108 1.437122 20 O 3.227195 2.852504 3.844621 2.564661 2.334589 21 H 3.019694 2.935632 4.002148 2.575007 2.809247 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 H 1.093818 1.761352 0.000000 9 C 1.483859 2.124531 2.125069 0.000000 10 H 2.213623 2.463220 3.065245 1.082262 0.000000 11 C 2.595371 3.452726 2.739701 1.482479 2.215846 12 H 2.785208 3.653397 2.481354 2.137511 3.063772 13 H 3.042313 4.030017 3.234001 2.141444 2.780343 14 H 3.487033 4.182546 3.688582 2.139874 2.457401 15 C 2.538671 2.794184 3.455491 3.031227 3.049977 16 H 2.783694 2.598945 3.772032 3.341375 3.137311 17 H 2.779244 3.189554 3.749771 2.696626 2.524634 18 H 3.485603 3.767757 4.276405 4.041456 4.089851 19 O 2.319825 3.258305 2.502534 2.889097 3.627703 20 O 3.630038 4.429532 3.857653 4.206257 4.787318 21 H 4.010743 4.809198 3.990899 4.745531 5.455676 11 12 13 14 15 11 C 0.000000 12 H 1.093049 0.000000 13 H 1.097359 1.752629 0.000000 14 H 1.090219 1.771702 1.764860 0.000000 15 C 4.079852 4.697830 3.935631 4.859788 0.000000 16 H 4.628667 5.248241 4.693313 5.314683 1.090747 17 H 3.582954 4.393996 3.351734 4.209710 1.088865 18 H 4.938823 5.526084 4.612239 5.746718 1.088151 19 O 3.149384 3.334553 2.740489 4.190643 2.428640 20 O 4.430566 4.669164 3.800934 5.411374 2.787933 21 H 4.872530 4.904807 4.284444 5.902122 3.564123 16 17 18 19 20 16 H 0.000000 17 H 1.771417 0.000000 18 H 1.768552 1.769439 0.000000 19 O 3.366432 2.644609 2.744818 0.000000 20 O 3.805485 3.096912 2.510083 1.436785 0.000000 21 H 4.506632 3.981933 3.294771 1.857358 0.961782 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 1.549312 -0.791359 -1.914531 2 6 0 1.707818 -0.996560 -0.855266 3 1 0 1.761276 -2.076687 -0.717113 4 1 0 2.661287 -0.568375 -0.550023 5 6 0 0.573456 -0.417399 -0.024920 6 6 0 -0.782410 -0.967407 -0.524447 7 1 0 -0.700978 -2.056489 -0.468927 8 1 0 -0.865885 -0.701558 -1.582178 9 6 0 -1.984175 -0.507250 0.214372 10 1 0 -2.240373 -1.004606 1.140811 11 6 0 -2.699856 0.740155 -0.145525 12 1 0 -2.756523 0.866377 -1.229782 13 1 0 -2.178441 1.625204 0.240494 14 1 0 -3.712805 0.753326 0.257387 15 6 0 0.774832 -0.673287 1.458819 16 1 0 0.764354 -1.746196 1.654993 17 1 0 -0.019902 -0.204450 2.036934 18 1 0 1.730713 -0.271014 1.788274 19 8 0 0.436766 0.990719 -0.277582 20 8 0 1.621959 1.657832 0.185701 21 1 0 2.000175 1.917909 -0.659484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7708896 1.4533245 1.2383007 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 416.6365331574 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 = 416.6231972024 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-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003847 0.004087 -0.001481 Ang= 0.67 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) = -386.794564384 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000022334 -0.000135274 -0.000164701 2 6 0.000603228 -0.000319647 -0.000241148 3 1 0.000257387 0.000231012 -0.000097698 4 1 0.000399859 -0.000481020 -0.000091117 5 6 -0.003132012 0.001269470 -0.001121140 6 6 0.000431540 -0.001885197 -0.000146919 7 1 -0.000239212 0.000047427 -0.000289233 8 1 -0.000257225 -0.000172327 -0.000124590 9 6 -0.000913148 -0.000092220 0.000254119 10 1 -0.000065638 -0.000187241 -0.000080595 11 6 -0.000619656 0.000280988 0.000184246 12 1 0.000086359 0.000106717 0.000080206 13 1 0.000005165 0.000037349 -0.000107917 14 1 -0.000030677 0.000200910 -0.000079093 15 6 0.000573475 -0.000387430 0.000874662 16 1 -0.000088413 0.000072391 0.000154607 17 1 0.000219736 -0.000072912 0.000103708 18 1 -0.000156481 -0.000262241 0.000255974 19 8 0.006261106 0.000613567 0.004292523 20 8 -0.005352322 -0.000102235 -0.005190180 21 1 0.001994596 0.001237915 0.001534284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261106 RMS 0.001502892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007282701 RMS 0.001055164 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=-1.69D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5917D-01 Trust test= 9.23D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00335 0.00351 0.00490 0.00825 Eigenvalues --- 0.00855 0.00892 0.01028 0.03807 0.04117 Eigenvalues --- 0.05487 0.05576 0.05611 0.05650 0.05678 Eigenvalues --- 0.05683 0.07001 0.07130 0.07269 0.09788 Eigenvalues --- 0.13156 0.15391 0.15770 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16314 0.16692 0.21969 Eigenvalues --- 0.22046 0.23678 0.27305 0.29238 0.30222 Eigenvalues --- 0.32757 0.33114 0.33347 0.33729 0.33746 Eigenvalues --- 0.33852 0.34035 0.34046 0.34074 0.34231 Eigenvalues --- 0.34295 0.34358 0.34705 0.34974 0.36079 Eigenvalues --- 0.40811 0.52636 RFO step: Lambda=-4.60042835D-04 EMin= 2.29884074D-03 Quartic linear search produced a step of -0.06022. Iteration 1 RMS(Cart)= 0.02188306 RMS(Int)= 0.00016869 Iteration 2 RMS(Cart)= 0.00023222 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00013 0.00070 -0.00198 -0.00129 2.05953 R2 2.06025 -0.00023 0.00068 -0.00290 -0.00222 2.05803 R3 2.05765 0.00014 0.00064 -0.00179 -0.00115 2.05650 R4 2.87318 0.00155 0.00139 0.00030 0.00168 2.87486 R5 2.92169 0.00210 0.00192 0.00093 0.00284 2.92454 R6 2.87059 0.00154 0.00140 0.00022 0.00163 2.87221 R7 2.71577 0.00132 0.00149 -0.00177 -0.00027 2.71549 R8 2.06648 -0.00008 0.00069 -0.00255 -0.00186 2.06462 R9 2.06702 0.00010 0.00064 -0.00189 -0.00125 2.06577 R10 2.80409 0.00147 0.00130 -0.00017 0.00113 2.80522 R11 2.04518 0.00003 0.00068 -0.00220 -0.00152 2.04366 R12 2.80148 0.00078 0.00123 -0.00193 -0.00069 2.80078 R13 2.06556 -0.00007 0.00071 -0.00260 -0.00189 2.06367 R14 2.07371 -0.00001 0.00075 -0.00252 -0.00178 2.07193 R15 2.06022 0.00000 0.00075 -0.00254 -0.00178 2.05843 R16 2.06121 -0.00004 0.00069 -0.00244 -0.00175 2.05946 R17 2.05766 -0.00013 0.00061 -0.00242 -0.00181 2.05584 R18 2.05631 -0.00016 0.00064 -0.00258 -0.00194 2.05437 R19 2.71513 -0.00342 0.00295 -0.01867 -0.01572 2.69941 R20 1.81750 -0.00024 0.00135 -0.00495 -0.00360 1.81390 A1 1.89297 -0.00018 -0.00027 -0.00085 -0.00112 1.89185 A2 1.90241 -0.00021 -0.00023 0.00104 0.00081 1.90322 A3 1.92874 0.00005 0.00022 -0.00006 0.00016 1.92890 A4 1.88718 -0.00052 -0.00026 -0.00302 -0.00327 1.88391 A5 1.92279 0.00016 0.00028 -0.00082 -0.00054 1.92225 A6 1.92882 0.00068 0.00022 0.00359 0.00381 1.93263 A7 1.92019 -0.00028 -0.00005 -0.00370 -0.00376 1.91643 A8 1.95019 -0.00009 -0.00009 -0.00362 -0.00372 1.94647 A9 1.92643 -0.00012 -0.00003 -0.00019 -0.00021 1.92621 A10 1.95186 -0.00003 0.00035 -0.00217 -0.00185 1.95001 A11 1.78068 0.00046 -0.00009 0.00720 0.00711 1.78780 A12 1.92771 0.00010 -0.00009 0.00339 0.00330 1.93101 A13 1.84687 0.00005 -0.00038 0.00378 0.00340 1.85027 A14 1.86805 -0.00016 -0.00003 -0.00025 -0.00028 1.86777 A15 2.02535 0.00089 0.00116 0.00068 0.00184 2.02719 A16 1.87217 -0.00006 -0.00039 -0.00175 -0.00214 1.87003 A17 1.92184 -0.00039 -0.00019 -0.00068 -0.00088 1.92096 A18 1.92229 -0.00038 -0.00028 -0.00180 -0.00207 1.92022 A19 2.06625 -0.00024 -0.00010 -0.00076 -0.00085 2.06539 A20 2.13063 0.00035 0.00058 -0.00043 0.00015 2.13078 A21 2.07170 -0.00010 -0.00027 0.00066 0.00040 2.07209 A22 1.94229 0.00000 0.00022 -0.00094 -0.00073 1.94156 A23 1.94320 -0.00001 0.00049 -0.00197 -0.00148 1.94172 A24 1.94872 0.00034 0.00001 0.00236 0.00237 1.95109 A25 1.85505 -0.00014 -0.00018 -0.00106 -0.00123 1.85381 A26 1.89340 -0.00010 -0.00030 0.00092 0.00062 1.89401 A27 1.87730 -0.00011 -0.00029 0.00063 0.00035 1.87765 A28 1.91782 0.00008 0.00028 -0.00067 -0.00039 1.91743 A29 1.92762 0.00018 0.00030 -0.00003 0.00027 1.92789 A30 1.92827 0.00044 0.00014 0.00236 0.00250 1.93077 A31 1.89761 -0.00019 -0.00021 -0.00089 -0.00110 1.89652 A32 1.89402 -0.00025 -0.00023 -0.00058 -0.00082 1.89320 A33 1.89782 -0.00028 -0.00031 -0.00024 -0.00055 1.89728 A34 1.89631 0.00728 0.00073 0.02485 0.02558 1.92188 A35 1.73816 0.00507 0.00031 0.02864 0.02894 1.76710 D1 0.97439 0.00013 -0.00005 0.00796 0.00790 0.98229 D2 -3.12979 -0.00018 0.00030 -0.00020 0.00010 -3.12969 D3 -0.97743 -0.00020 0.00010 0.00147 0.00157 -0.97586 D4 -1.11715 0.00023 -0.00004 0.00958 0.00954 -1.10761 D5 1.06186 -0.00008 0.00031 0.00143 0.00174 1.06360 D6 -3.06897 -0.00010 0.00011 0.00309 0.00320 -3.06576 D7 3.08164 0.00035 -0.00004 0.01158 0.01154 3.09318 D8 -1.02254 0.00004 0.00031 0.00343 0.00374 -1.01880 D9 1.12982 0.00001 0.00011 0.00509 0.00520 1.13503 D10 0.98403 -0.00024 0.00060 -0.02559 -0.02498 0.95905 D11 -1.00862 -0.00012 0.00123 -0.02523 -0.02399 -1.03261 D12 3.12082 -0.00012 0.00082 -0.02315 -0.02233 3.09850 D13 -1.19401 0.00011 0.00050 -0.01659 -0.01609 -1.21010 D14 3.09652 0.00023 0.00114 -0.01623 -0.01510 3.08142 D15 0.94278 0.00023 0.00072 -0.01415 -0.01343 0.92935 D16 3.02889 -0.00025 0.00050 -0.02365 -0.02316 3.00573 D17 1.03623 -0.00013 0.00113 -0.02329 -0.02217 1.01406 D18 -1.11751 -0.00013 0.00072 -0.02122 -0.02050 -1.13801 D19 -1.10124 0.00001 0.00005 -0.01261 -0.01256 -1.11380 D20 3.08853 0.00008 -0.00006 -0.01106 -0.01112 3.07741 D21 0.98812 0.00003 0.00003 -0.01227 -0.01224 0.97588 D22 1.06004 -0.00044 0.00018 -0.02180 -0.02161 1.03843 D23 -1.03337 -0.00037 0.00007 -0.02025 -0.02018 -1.05355 D24 -3.13378 -0.00042 0.00016 -0.02146 -0.02130 3.12811 D25 3.03032 0.00016 0.00022 -0.01224 -0.01202 3.01829 D26 0.93690 0.00023 0.00011 -0.01069 -0.01058 0.92632 D27 -1.16351 0.00018 0.00020 -0.01190 -0.01170 -1.17521 D28 -1.13639 0.00007 0.00020 0.00562 0.00582 -1.13056 D29 3.10644 0.00019 0.00031 0.00618 0.00650 3.11294 D30 1.02898 -0.00006 0.00000 0.00324 0.00323 1.03221 D31 -1.42577 -0.00021 0.00030 -0.01523 -0.01492 -1.44069 D32 1.53047 -0.00017 0.00168 -0.01847 -0.01679 1.51368 D33 0.67100 0.00019 0.00047 -0.01029 -0.00981 0.66119 D34 -2.65595 0.00022 0.00185 -0.01353 -0.01168 -2.66763 D35 2.73222 -0.00035 -0.00028 -0.01395 -0.01423 2.71798 D36 -0.59473 -0.00031 0.00109 -0.01719 -0.01610 -0.61083 D37 0.69012 -0.00011 -0.00059 -0.00058 -0.00116 0.68895 D38 -1.37598 0.00007 -0.00083 0.00266 0.00182 -1.37416 D39 2.80863 -0.00001 -0.00081 0.00159 0.00078 2.80941 D40 -2.63739 -0.00010 0.00081 -0.00397 -0.00316 -2.64055 D41 1.57969 0.00009 0.00056 -0.00074 -0.00018 1.57952 D42 -0.51887 0.00001 0.00058 -0.00181 -0.00122 -0.52010 D43 1.93041 0.00026 0.00863 0.00480 0.01344 1.94385 Item Value Threshold Converged? Maximum Force 0.007283 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.071787 0.001800 NO RMS Displacement 0.021878 0.001200 NO Predicted change in Energy=-2.377444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.538078 -0.790924 -1.930196 2 6 0 1.695391 -0.998512 -0.871920 3 1 0 1.739566 -2.078199 -0.736347 4 1 0 2.653868 -0.582909 -0.567136 5 6 0 0.564996 -0.411989 -0.039700 6 6 0 -0.792791 -0.963970 -0.536486 7 1 0 -0.706247 -2.052551 -0.502366 8 1 0 -0.887641 -0.681046 -1.588129 9 6 0 -1.993204 -0.524644 0.218243 10 1 0 -2.245870 -1.047639 1.130484 11 6 0 -2.708801 0.732773 -0.103437 12 1 0 -2.766267 0.890402 -1.182520 13 1 0 -2.184393 1.604349 0.305812 14 1 0 -3.720114 0.737341 0.301220 15 6 0 0.770285 -0.674128 1.443291 16 1 0 0.740410 -1.746105 1.637404 17 1 0 -0.011936 -0.192824 2.026400 18 1 0 1.734047 -0.291645 1.769958 19 8 0 0.437228 0.996868 -0.292087 20 8 0 1.609563 1.683354 0.149372 21 1 0 1.989284 1.962267 -0.686919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089857 0.000000 3 H 1.767187 1.089061 0.000000 4 H 1.773750 1.088255 1.760816 0.000000 5 C 2.159735 1.521313 2.154342 2.161201 0.000000 6 C 2.721272 2.510927 2.773857 3.467795 1.547599 7 H 2.944044 2.648665 2.457113 3.668026 2.126396 8 H 2.452182 2.699221 3.095123 3.687051 2.140135 9 C 4.142058 3.875401 4.154316 4.713331 2.573637 10 H 4.873595 4.421037 4.520046 5.206277 3.110361 11 C 4.867718 4.794248 5.300010 5.541142 3.468758 12 H 4.681160 4.854983 5.414258 5.650416 3.754939 13 H 4.959220 4.818160 5.481306 5.380977 3.426972 14 H 5.912985 5.806645 6.229920 6.566943 4.449646 15 C 3.461729 2.514209 2.767986 2.756452 1.519909 16 H 3.778414 2.787040 2.596785 3.142347 2.150190 17 H 4.291261 3.458953 3.775602 3.739667 2.156305 18 H 3.738827 2.735082 3.077885 2.528422 2.157783 19 O 2.662982 2.429140 3.368900 2.735844 1.436976 20 O 3.232919 2.871029 3.866610 2.596133 2.348899 21 H 3.054405 2.981076 4.048477 2.633238 2.843340 6 7 8 9 10 6 C 0.000000 7 H 1.092549 0.000000 8 H 1.093158 1.758639 0.000000 9 C 1.484458 2.123685 2.123608 0.000000 10 H 2.212969 2.458961 3.061051 1.081456 0.000000 11 C 2.595681 3.453606 2.742229 1.482111 2.215114 12 H 2.784001 3.656127 2.482580 2.135912 3.062157 13 H 3.040113 4.026287 3.239076 2.139353 2.777931 14 H 3.487897 4.184811 3.688409 2.140493 2.459111 15 C 2.539042 2.804599 3.455181 3.026542 3.055249 16 H 2.772767 2.601026 3.766824 3.313401 3.108487 17 H 2.787972 3.214858 3.751006 2.702769 2.554180 18 H 3.486634 3.770846 4.278041 4.044070 4.101243 19 O 2.327565 3.263542 2.500080 2.912462 3.660974 20 O 3.640058 4.443503 3.852963 4.226100 4.825481 21 H 4.040474 4.839288 4.009487 4.781658 5.504454 11 12 13 14 15 11 C 0.000000 12 H 1.092049 0.000000 13 H 1.096418 1.750266 0.000000 14 H 1.089276 1.770519 1.763565 0.000000 15 C 4.059036 4.674381 3.900698 4.843578 0.000000 16 H 4.590470 5.215355 4.642538 5.277231 1.089820 17 H 3.558934 4.365420 3.303002 4.194286 1.087906 18 H 4.929293 5.510643 4.592678 5.741417 1.087125 19 O 3.162725 3.326648 2.756704 4.207476 2.432015 20 O 4.428970 4.642262 3.798002 5.415113 2.817150 21 H 4.891227 4.899977 4.305021 5.922338 3.601991 16 17 18 19 20 16 H 0.000000 17 H 1.769188 0.000000 18 H 1.766449 1.767479 0.000000 19 O 3.367307 2.644333 2.755728 0.000000 20 O 3.838080 3.110070 2.557815 1.428467 0.000000 21 H 4.551284 4.001424 3.343877 1.869964 0.959877 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 1.568391 -0.807299 -1.898449 2 6 0 1.707603 -1.016035 -0.837865 3 1 0 1.739959 -2.096042 -0.701514 4 1 0 2.665010 -0.609014 -0.518485 5 6 0 0.569932 -0.419139 -0.023117 6 6 0 -0.785010 -0.958981 -0.540577 7 1 0 -0.708818 -2.048290 -0.505016 8 1 0 -0.861192 -0.675474 -1.593580 9 6 0 -1.992828 -0.508665 0.195634 10 1 0 -2.264139 -1.029135 1.103956 11 6 0 -2.692048 0.755072 -0.137104 12 1 0 -2.731561 0.912946 -1.216959 13 1 0 -2.166131 1.621987 0.280032 14 1 0 -3.709356 0.768857 0.252017 15 6 0 0.750118 -0.682752 1.462873 16 1 0 0.707609 -1.754368 1.656622 17 1 0 -0.036567 -0.194271 2.033882 18 1 0 1.712175 -0.308891 1.804218 19 8 0 0.458754 0.990749 -0.277585 20 8 0 1.630334 1.666748 0.181700 21 1 0 2.025316 1.942020 -0.648708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7511510 1.4541441 1.2333838 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 416.2489692603 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 = 416.2356344859 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-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001325 0.002469 0.003057 Ang= -0.48 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) = -386.794751559 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.000002151 0.000059825 -0.000580202 2 6 0.000257465 0.000033680 -0.000115255 3 1 0.000187630 -0.000603835 0.000035141 4 1 0.000581223 0.000267823 0.000068062 5 6 0.000431127 0.000341901 -0.000381137 6 6 0.000101715 0.000228526 0.000039573 7 1 0.000226182 -0.000280538 0.000134038 8 1 -0.000090238 0.000056315 -0.000624007 9 6 -0.000438748 -0.000159952 -0.000023671 10 1 -0.000215001 -0.000431102 0.000426555 11 6 -0.000088525 0.000072053 0.000117797 12 1 -0.000009768 0.000200147 -0.000542470 13 1 0.000247440 0.000614838 0.000137033 14 1 -0.000536210 0.000058024 0.000211215 15 6 0.000172432 0.000201933 0.000150105 16 1 -0.000030789 -0.000527748 0.000210131 17 1 -0.000350897 0.000220706 0.000404991 18 1 0.000614265 0.000274281 0.000288367 19 8 0.000211015 0.001167725 -0.000059941 20 8 -0.001771601 -0.001769652 0.001814951 21 1 0.000503434 -0.000024949 -0.001711276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814951 RMS 0.000556793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752481 RMS 0.000515016 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=-2.38D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 8.4853D-01 2.9637D-01 Trust test= 7.87D-01 RLast= 9.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00336 0.00346 0.00484 0.00792 Eigenvalues --- 0.00855 0.00892 0.01036 0.03788 0.04325 Eigenvalues --- 0.05479 0.05557 0.05597 0.05641 0.05652 Eigenvalues --- 0.05681 0.06951 0.07112 0.07269 0.09821 Eigenvalues --- 0.13185 0.15579 0.15821 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16097 0.16741 0.22027 Eigenvalues --- 0.22215 0.25372 0.26976 0.29245 0.29994 Eigenvalues --- 0.32821 0.33125 0.33382 0.33737 0.33748 Eigenvalues --- 0.33852 0.34035 0.34047 0.34075 0.34228 Eigenvalues --- 0.34303 0.34358 0.34921 0.35762 0.37871 Eigenvalues --- 0.41767 0.54312 RFO step: Lambda=-1.22161425D-04 EMin= 2.31583059D-03 Quartic linear search produced a step of -0.17010. Iteration 1 RMS(Cart)= 0.01947399 RMS(Int)= 0.00103515 Iteration 2 RMS(Cart)= 0.00098972 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00058 0.00022 0.00078 0.00100 2.06053 R2 2.05803 0.00061 0.00038 0.00044 0.00082 2.05885 R3 2.05650 0.00063 0.00020 0.00097 0.00117 2.05767 R4 2.87486 0.00118 -0.00029 0.00404 0.00375 2.87861 R5 2.92454 0.00061 -0.00048 0.00314 0.00265 2.92719 R6 2.87221 0.00105 -0.00028 0.00364 0.00337 2.87558 R7 2.71549 -0.00053 0.00005 -0.00128 -0.00123 2.71426 R8 2.06462 0.00030 0.00032 -0.00013 0.00019 2.06481 R9 2.06577 0.00062 0.00021 0.00093 0.00114 2.06691 R10 2.80522 0.00112 -0.00019 0.00326 0.00307 2.80828 R11 2.04366 0.00062 0.00026 0.00074 0.00100 2.04465 R12 2.80078 0.00101 0.00012 0.00214 0.00226 2.80305 R13 2.06367 0.00056 0.00032 0.00049 0.00082 2.06449 R14 2.07193 0.00066 0.00030 0.00080 0.00110 2.07303 R15 2.05843 0.00058 0.00030 0.00056 0.00086 2.05930 R16 2.05946 0.00056 0.00030 0.00053 0.00083 2.06029 R17 2.05584 0.00057 0.00031 0.00051 0.00082 2.05667 R18 2.05437 0.00073 0.00033 0.00084 0.00117 2.05554 R19 2.69941 -0.00187 0.00267 -0.01135 -0.00868 2.69073 R20 1.81390 0.00168 0.00061 0.00095 0.00156 1.81547 A1 1.89185 -0.00011 0.00019 -0.00081 -0.00062 1.89123 A2 1.90322 -0.00011 -0.00014 -0.00052 -0.00066 1.90257 A3 1.92890 0.00009 -0.00003 0.00046 0.00044 1.92934 A4 1.88391 -0.00011 0.00056 -0.00197 -0.00141 1.88250 A5 1.92225 0.00020 0.00009 0.00093 0.00103 1.92327 A6 1.93263 0.00004 -0.00065 0.00178 0.00113 1.93375 A7 1.91643 0.00018 0.00064 0.00089 0.00154 1.91797 A8 1.94647 -0.00018 0.00063 -0.00154 -0.00091 1.94556 A9 1.92621 0.00008 0.00004 -0.00102 -0.00099 1.92522 A10 1.95001 0.00028 0.00031 0.00191 0.00222 1.95224 A11 1.78780 -0.00025 -0.00121 0.00096 -0.00025 1.78755 A12 1.93101 -0.00011 -0.00056 -0.00099 -0.00155 1.92946 A13 1.85027 -0.00024 -0.00058 0.00043 -0.00015 1.85012 A14 1.86777 -0.00011 0.00005 -0.00066 -0.00061 1.86716 A15 2.02719 0.00040 -0.00031 0.00237 0.00206 2.02925 A16 1.87003 0.00006 0.00036 -0.00109 -0.00072 1.86931 A17 1.92096 0.00001 0.00015 0.00021 0.00036 1.92132 A18 1.92022 -0.00014 0.00035 -0.00147 -0.00112 1.91910 A19 2.06539 -0.00008 0.00015 -0.00080 -0.00066 2.06474 A20 2.13078 0.00009 -0.00003 0.00033 0.00030 2.13108 A21 2.07209 -0.00001 -0.00007 0.00010 0.00004 2.07213 A22 1.94156 0.00008 0.00012 0.00004 0.00017 1.94173 A23 1.94172 0.00016 0.00025 0.00009 0.00034 1.94206 A24 1.95109 0.00004 -0.00040 0.00137 0.00097 1.95206 A25 1.85381 -0.00017 0.00021 -0.00162 -0.00141 1.85240 A26 1.89401 -0.00004 -0.00011 0.00016 0.00005 1.89407 A27 1.87765 -0.00009 -0.00006 -0.00019 -0.00025 1.87740 A28 1.91743 0.00013 0.00007 0.00056 0.00062 1.91805 A29 1.92789 0.00013 -0.00005 0.00068 0.00064 1.92853 A30 1.93077 0.00004 -0.00043 0.00131 0.00089 1.93165 A31 1.89652 -0.00012 0.00019 -0.00108 -0.00089 1.89563 A32 1.89320 -0.00007 0.00014 -0.00058 -0.00044 1.89277 A33 1.89728 -0.00011 0.00009 -0.00098 -0.00089 1.89639 A34 1.92188 -0.00275 -0.00435 0.00262 -0.00173 1.92015 A35 1.76710 -0.00084 -0.00492 0.00882 0.00390 1.77100 D1 0.98229 -0.00018 -0.00134 -0.00669 -0.00803 0.97426 D2 -3.12969 0.00019 -0.00002 -0.00468 -0.00470 -3.13439 D3 -0.97586 -0.00002 -0.00027 -0.00778 -0.00804 -0.98391 D4 -1.10761 -0.00022 -0.00162 -0.00658 -0.00820 -1.11581 D5 1.06360 0.00015 -0.00030 -0.00457 -0.00487 1.05873 D6 -3.06576 -0.00007 -0.00054 -0.00766 -0.00821 -3.07397 D7 3.09318 -0.00023 -0.00196 -0.00586 -0.00782 3.08536 D8 -1.01880 0.00013 -0.00064 -0.00385 -0.00449 -1.02328 D9 1.13503 -0.00008 -0.00089 -0.00694 -0.00783 1.12720 D10 0.95905 -0.00002 0.00425 -0.00166 0.00259 0.96164 D11 -1.03261 0.00007 0.00408 -0.00032 0.00376 -1.02885 D12 3.09850 0.00007 0.00380 0.00049 0.00429 3.10279 D13 -1.21010 -0.00011 0.00274 -0.00167 0.00107 -1.20903 D14 3.08142 -0.00002 0.00257 -0.00033 0.00224 3.08366 D15 0.92935 -0.00003 0.00228 0.00048 0.00276 0.93211 D16 3.00573 0.00002 0.00394 -0.00195 0.00199 3.00772 D17 1.01406 0.00011 0.00377 -0.00061 0.00316 1.01723 D18 -1.13801 0.00011 0.00349 0.00020 0.00369 -1.13432 D19 -1.11380 -0.00014 0.00214 -0.00857 -0.00643 -1.12023 D20 3.07741 -0.00015 0.00189 -0.00802 -0.00613 3.07128 D21 0.97588 -0.00012 0.00208 -0.00810 -0.00601 0.96987 D22 1.03843 0.00016 0.00368 -0.00714 -0.00347 1.03496 D23 -1.05355 0.00016 0.00343 -0.00659 -0.00316 -1.05671 D24 3.12811 0.00019 0.00362 -0.00667 -0.00305 3.12506 D25 3.01829 -0.00004 0.00204 -0.00544 -0.00340 3.01489 D26 0.92632 -0.00005 0.00180 -0.00490 -0.00310 0.92322 D27 -1.17521 -0.00002 0.00199 -0.00497 -0.00298 -1.17820 D28 -1.13056 -0.00002 -0.00099 -0.00748 -0.00847 -1.13904 D29 3.11294 -0.00013 -0.00111 -0.00857 -0.00968 3.10326 D30 1.03221 -0.00028 -0.00055 -0.01087 -0.01142 1.02079 D31 -1.44069 -0.00009 0.00254 -0.01738 -0.01484 -1.45553 D32 1.51368 -0.00011 0.00286 -0.01965 -0.01680 1.49689 D33 0.66119 -0.00012 0.00167 -0.01496 -0.01329 0.64790 D34 -2.66763 -0.00013 0.00199 -0.01724 -0.01525 -2.68287 D35 2.71798 -0.00012 0.00242 -0.01705 -0.01463 2.70335 D36 -0.61083 -0.00014 0.00274 -0.01933 -0.01659 -0.62742 D37 0.68895 -0.00001 0.00020 0.00018 0.00037 0.68933 D38 -1.37416 0.00004 -0.00031 0.00212 0.00181 -1.37235 D39 2.80941 0.00001 -0.00013 0.00137 0.00124 2.81065 D40 -2.64055 -0.00003 0.00054 -0.00220 -0.00166 -2.64222 D41 1.57952 0.00002 0.00003 -0.00026 -0.00022 1.57929 D42 -0.52010 -0.00001 0.00021 -0.00101 -0.00080 -0.52089 D43 1.94385 -0.00065 -0.00229 -0.10455 -0.10684 1.83701 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.143288 0.001800 NO RMS Displacement 0.019694 0.001200 NO Predicted change in Energy=-7.012353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.534198 -0.789072 -1.935173 2 6 0 1.696751 -0.988356 -0.875547 3 1 0 1.753570 -2.067124 -0.734018 4 1 0 2.652977 -0.561567 -0.577009 5 6 0 0.561540 -0.407703 -0.042138 6 6 0 -0.795373 -0.967118 -0.537373 7 1 0 -0.704112 -2.055323 -0.500436 8 1 0 -0.890750 -0.687877 -1.590578 9 6 0 -2.000598 -0.530287 0.214323 10 1 0 -2.259836 -1.060712 1.121040 11 6 0 -2.710337 0.733752 -0.099807 12 1 0 -2.760558 0.902305 -1.178038 13 1 0 -2.184690 1.600254 0.320050 14 1 0 -3.724440 0.739285 0.299043 15 6 0 0.772451 -0.665250 1.442695 16 1 0 0.745046 -1.736981 1.640938 17 1 0 -0.008786 -0.183708 2.027735 18 1 0 1.736871 -0.279932 1.766129 19 8 0 0.426452 0.999622 -0.295545 20 8 0 1.587665 1.689620 0.154908 21 1 0 2.027409 1.886442 -0.676258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090387 0.000000 3 H 1.767573 1.089495 0.000000 4 H 1.774270 1.088872 1.760763 0.000000 5 C 2.162196 1.523297 2.157154 2.164225 0.000000 6 C 2.722581 2.515053 2.783126 3.472342 1.549004 7 H 2.944808 2.653916 2.468785 3.675217 2.127572 8 H 2.451400 2.701244 3.102973 3.687991 2.141334 9 C 4.145128 3.881756 4.165932 4.720481 2.577857 10 H 4.879439 4.432400 4.534482 5.221901 3.120828 11 C 4.868639 4.794774 5.307880 5.538115 3.465750 12 H 4.677493 4.851154 5.421440 5.640081 3.747362 13 H 4.962362 4.816216 5.483667 5.374124 3.421235 14 H 5.914463 5.809795 6.241132 6.567429 4.449900 15 C 3.464908 2.516540 2.768741 2.761581 1.521691 16 H 3.782838 2.792648 2.601256 3.152949 2.152534 17 H 4.295568 3.461988 3.778946 3.743320 2.158661 18 H 3.741649 2.735311 3.073283 2.531574 2.160453 19 O 2.667378 2.429427 3.370226 2.733852 1.436324 20 O 3.242717 2.871462 3.864044 2.595850 2.343187 21 H 2.997749 2.900606 3.963459 2.528623 2.795350 6 7 8 9 10 6 C 0.000000 7 H 1.092649 0.000000 8 H 1.093761 1.758735 0.000000 9 C 1.486080 2.125438 2.124680 0.000000 10 H 2.214440 2.457378 3.060437 1.081984 0.000000 11 C 2.598367 3.458957 2.748513 1.483309 2.216647 12 H 2.786960 3.665470 2.488986 2.137412 3.064297 13 H 3.042495 4.028467 3.249665 2.141092 2.779924 14 H 3.491538 4.191823 3.692866 2.142574 2.461856 15 C 2.543593 2.808612 3.459407 3.035937 3.074837 16 H 2.776800 2.605165 3.770828 3.321129 3.123612 17 H 2.795036 3.221501 3.758222 2.715860 2.580399 18 H 3.491504 3.774616 4.282323 4.054559 4.123036 19 O 2.327960 3.263869 2.501956 2.913959 3.669854 20 O 3.635433 4.439179 3.852500 4.219852 4.827111 21 H 4.016241 4.798920 3.997344 4.781063 5.504223 11 12 13 14 15 11 C 0.000000 12 H 1.092480 0.000000 13 H 1.097000 1.750149 0.000000 14 H 1.089732 1.771274 1.764239 0.000000 15 C 4.057873 4.669863 3.890697 4.847957 0.000000 16 H 4.590686 5.215527 4.633060 5.282886 1.090257 17 H 3.559009 4.362184 3.291393 4.200759 1.088340 18 H 4.928177 5.503878 4.583109 5.746047 1.087742 19 O 3.154116 3.308368 2.749141 4.201335 2.431664 20 O 4.410372 4.615588 3.777025 5.398367 2.805063 21 H 4.909912 4.913750 4.337777 5.945667 3.546268 16 17 18 19 20 16 H 0.000000 17 H 1.769331 0.000000 18 H 1.767026 1.767770 0.000000 19 O 3.367561 2.643355 2.757708 0.000000 20 O 3.828824 3.092813 2.549006 1.423875 0.000000 21 H 4.488101 3.967769 3.277629 1.869347 0.960704 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 1.569906 -0.822272 -1.895984 2 6 0 1.714122 -1.014190 -0.832352 3 1 0 1.759368 -2.092200 -0.681200 4 1 0 2.669221 -0.593134 -0.522290 5 6 0 0.571081 -0.417013 -0.021630 6 6 0 -0.782711 -0.968888 -0.533581 7 1 0 -0.701474 -2.057491 -0.486387 8 1 0 -0.859171 -0.697539 -1.590386 9 6 0 -1.995722 -0.515599 0.195507 10 1 0 -2.273707 -1.036296 1.102309 11 6 0 -2.689478 0.751820 -0.139987 12 1 0 -2.721355 0.911897 -1.220206 13 1 0 -2.162977 1.617236 0.281038 14 1 0 -3.709613 0.769300 0.242814 15 6 0 0.756489 -0.664096 1.468376 16 1 0 0.716698 -1.733883 1.674852 17 1 0 -0.029607 -0.171093 2.037136 18 1 0 1.719031 -0.284373 1.803795 19 8 0 0.452177 0.989276 -0.288538 20 8 0 1.612133 1.673027 0.174503 21 1 0 2.066521 1.859226 -0.651217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7528362 1.4556747 1.2352902 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 416.3320623864 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 = 416.3186876746 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-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003726 0.000159 -0.001381 Ang= 0.46 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) = -386.794803711 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.000043211 0.000026434 -0.000275828 2 6 -0.000437354 0.000032843 -0.000112202 3 1 0.000144114 -0.000260622 0.000054840 4 1 0.000332594 0.000022916 0.000201820 5 6 -0.000130033 -0.000382987 0.000365012 6 6 0.000248562 0.000236702 0.000144200 7 1 0.000077465 -0.000189237 0.000160215 8 1 0.000003730 0.000068092 -0.000299222 9 6 0.000154080 0.000020491 0.000006670 10 1 -0.000131719 -0.000228528 0.000145935 11 6 0.000206542 0.000000769 0.000089227 12 1 0.000004428 0.000073596 -0.000270242 13 1 0.000087566 0.000223973 0.000051673 14 1 -0.000226646 -0.000092327 0.000118635 15 6 0.000005087 -0.000180963 -0.000211842 16 1 -0.000053560 -0.000283390 0.000053290 17 1 -0.000270885 0.000140981 0.000110586 18 1 0.000157950 0.000132338 0.000025593 19 8 -0.000473115 0.000372314 -0.000486374 20 8 -0.000096850 -0.000157434 0.001162254 21 1 0.000441257 0.000424038 -0.001034242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162254 RMS 0.000288492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185221 RMS 0.000197349 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= -5.22D-05 DEPred=-7.01D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5514D-01 Trust test= 7.44D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00336 0.00352 0.00629 0.00787 Eigenvalues --- 0.00855 0.00896 0.01067 0.03787 0.04362 Eigenvalues --- 0.05484 0.05545 0.05589 0.05632 0.05668 Eigenvalues --- 0.05812 0.06944 0.07104 0.07268 0.09850 Eigenvalues --- 0.13197 0.15291 0.15789 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16076 0.16186 0.16765 0.22031 Eigenvalues --- 0.22284 0.24636 0.28099 0.29262 0.30087 Eigenvalues --- 0.32992 0.33230 0.33604 0.33742 0.33759 Eigenvalues --- 0.33848 0.34039 0.34049 0.34072 0.34229 Eigenvalues --- 0.34306 0.34392 0.34749 0.35204 0.35968 Eigenvalues --- 0.42600 0.53356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68415582D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78428 0.21572 Iteration 1 RMS(Cart)= 0.00970861 RMS(Int)= 0.00011199 Iteration 2 RMS(Cart)= 0.00010384 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00028 -0.00022 0.00096 0.00074 2.06128 R2 2.05885 0.00027 -0.00018 0.00093 0.00076 2.05960 R3 2.05767 0.00036 -0.00025 0.00116 0.00091 2.05858 R4 2.87861 0.00014 -0.00081 0.00144 0.00063 2.87924 R5 2.92719 -0.00046 -0.00057 -0.00062 -0.00119 2.92600 R6 2.87558 -0.00001 -0.00073 0.00094 0.00021 2.87579 R7 2.71426 0.00070 0.00027 0.00083 0.00109 2.71535 R8 2.06481 0.00020 -0.00004 0.00055 0.00051 2.06532 R9 2.06691 0.00030 -0.00025 0.00106 0.00082 2.06773 R10 2.80828 0.00000 -0.00066 0.00090 0.00024 2.80852 R11 2.04465 0.00027 -0.00022 0.00093 0.00071 2.04537 R12 2.80305 0.00014 -0.00049 0.00105 0.00056 2.80361 R13 2.06449 0.00028 -0.00018 0.00093 0.00075 2.06524 R14 2.07303 0.00024 -0.00024 0.00094 0.00071 2.07374 R15 2.05930 0.00025 -0.00019 0.00088 0.00069 2.05999 R16 2.06029 0.00029 -0.00018 0.00094 0.00077 2.06105 R17 2.05667 0.00032 -0.00018 0.00100 0.00082 2.05749 R18 2.05554 0.00020 -0.00025 0.00087 0.00062 2.05615 R19 2.69073 0.00045 0.00187 -0.00138 0.00049 2.69122 R20 1.81547 0.00119 -0.00034 0.00226 0.00193 1.81739 A1 1.89123 -0.00003 0.00013 -0.00005 0.00009 1.89132 A2 1.90257 0.00004 0.00014 0.00022 0.00037 1.90293 A3 1.92934 0.00003 -0.00009 0.00052 0.00043 1.92977 A4 1.88250 -0.00012 0.00030 -0.00133 -0.00103 1.88147 A5 1.92327 0.00010 -0.00022 0.00067 0.00045 1.92372 A6 1.93375 -0.00003 -0.00024 -0.00009 -0.00033 1.93342 A7 1.91797 0.00002 -0.00033 0.00030 -0.00003 1.91793 A8 1.94556 0.00004 0.00020 0.00039 0.00059 1.94615 A9 1.92522 0.00001 0.00021 0.00035 0.00057 1.92579 A10 1.95224 -0.00012 -0.00048 -0.00023 -0.00071 1.95153 A11 1.78755 -0.00008 0.00005 -0.00135 -0.00130 1.78625 A12 1.92946 0.00011 0.00033 0.00042 0.00075 1.93021 A13 1.85012 0.00005 0.00003 -0.00045 -0.00041 1.84970 A14 1.86716 0.00001 0.00013 -0.00019 -0.00006 1.86710 A15 2.02925 -0.00022 -0.00044 -0.00036 -0.00081 2.02844 A16 1.86931 0.00002 0.00016 0.00059 0.00075 1.87006 A17 1.92132 0.00002 -0.00008 -0.00012 -0.00020 1.92112 A18 1.91910 0.00014 0.00024 0.00058 0.00082 1.91992 A19 2.06474 0.00000 0.00014 -0.00016 -0.00002 2.06472 A20 2.13108 -0.00003 -0.00007 -0.00001 -0.00008 2.13100 A21 2.07213 0.00003 -0.00001 0.00014 0.00013 2.07226 A22 1.94173 0.00004 -0.00004 0.00023 0.00020 1.94193 A23 1.94206 0.00010 -0.00007 0.00067 0.00060 1.94266 A24 1.95206 -0.00016 -0.00021 -0.00054 -0.00075 1.95131 A25 1.85240 -0.00005 0.00030 -0.00057 -0.00027 1.85214 A26 1.89407 0.00005 -0.00001 0.00012 0.00011 1.89418 A27 1.87740 0.00003 0.00005 0.00007 0.00012 1.87752 A28 1.91805 0.00002 -0.00013 0.00040 0.00027 1.91832 A29 1.92853 -0.00010 -0.00014 -0.00043 -0.00057 1.92796 A30 1.93165 -0.00004 -0.00019 0.00003 -0.00016 1.93150 A31 1.89563 0.00002 0.00019 -0.00029 -0.00010 1.89553 A32 1.89277 0.00005 0.00009 0.00044 0.00054 1.89330 A33 1.89639 0.00005 0.00019 -0.00015 0.00004 1.89643 A34 1.92015 0.00022 0.00037 -0.00138 -0.00101 1.91915 A35 1.77100 0.00000 -0.00084 -0.00024 -0.00108 1.76992 D1 0.97426 0.00001 0.00173 -0.00151 0.00022 0.97448 D2 -3.13439 -0.00009 0.00101 -0.00132 -0.00030 -3.13469 D3 -0.98391 0.00009 0.00174 -0.00025 0.00148 -0.98242 D4 -1.11581 -0.00003 0.00177 -0.00222 -0.00045 -1.11626 D5 1.05873 -0.00014 0.00105 -0.00202 -0.00097 1.05776 D6 -3.07397 0.00005 0.00177 -0.00096 0.00081 -3.07316 D7 3.08536 0.00007 0.00169 -0.00094 0.00075 3.08611 D8 -1.02328 -0.00004 0.00097 -0.00074 0.00023 -1.02306 D9 1.12720 0.00014 0.00169 0.00032 0.00201 1.12921 D10 0.96164 0.00003 -0.00056 -0.00362 -0.00418 0.95746 D11 -1.02885 -0.00002 -0.00081 -0.00400 -0.00481 -1.03366 D12 3.10279 -0.00005 -0.00093 -0.00436 -0.00529 3.09750 D13 -1.20903 0.00004 -0.00023 -0.00418 -0.00441 -1.21344 D14 3.08366 -0.00001 -0.00048 -0.00456 -0.00504 3.07861 D15 0.93211 -0.00004 -0.00060 -0.00492 -0.00552 0.92659 D16 3.00772 0.00001 -0.00043 -0.00379 -0.00422 3.00351 D17 1.01723 -0.00004 -0.00068 -0.00417 -0.00485 1.01238 D18 -1.13432 -0.00007 -0.00080 -0.00453 -0.00533 -1.13965 D19 -1.12023 0.00003 0.00139 0.00052 0.00190 -1.11832 D20 3.07128 0.00006 0.00132 0.00089 0.00221 3.07350 D21 0.96987 0.00009 0.00130 0.00134 0.00264 0.97251 D22 1.03496 0.00000 0.00075 0.00103 0.00177 1.03673 D23 -1.05671 0.00003 0.00068 0.00140 0.00208 -1.05463 D24 3.12506 0.00006 0.00066 0.00185 0.00251 3.12757 D25 3.01489 -0.00009 0.00073 -0.00051 0.00022 3.01511 D26 0.92322 -0.00007 0.00067 -0.00014 0.00053 0.92375 D27 -1.17820 -0.00004 0.00064 0.00031 0.00096 -1.17724 D28 -1.13904 -0.00001 0.00183 -0.00159 0.00024 -1.13879 D29 3.10326 0.00000 0.00209 -0.00137 0.00072 3.10398 D30 1.02079 0.00013 0.00246 -0.00054 0.00192 1.02271 D31 -1.45553 -0.00007 0.00320 -0.01124 -0.00804 -1.46356 D32 1.49689 -0.00006 0.00362 -0.01142 -0.00779 1.48909 D33 0.64790 -0.00015 0.00287 -0.01219 -0.00932 0.63858 D34 -2.68287 -0.00014 0.00329 -0.01237 -0.00908 -2.69195 D35 2.70335 -0.00003 0.00316 -0.01119 -0.00803 2.69532 D36 -0.62742 -0.00002 0.00358 -0.01137 -0.00779 -0.63521 D37 0.68933 0.00001 -0.00008 -0.00033 -0.00041 0.68892 D38 -1.37235 -0.00002 -0.00039 -0.00020 -0.00059 -1.37294 D39 2.81065 -0.00002 -0.00027 -0.00038 -0.00065 2.81000 D40 -2.64222 0.00001 0.00036 -0.00054 -0.00018 -2.64240 D41 1.57929 -0.00001 0.00005 -0.00041 -0.00037 1.57893 D42 -0.52089 -0.00001 0.00017 -0.00060 -0.00042 -0.52132 D43 1.83701 0.00037 0.02305 0.01565 0.03870 1.87571 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.050285 0.001800 NO RMS Displacement 0.009703 0.001200 NO Predicted change in Energy=-1.404359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.538913 -0.797391 -1.934269 2 6 0 1.698294 -0.993972 -0.873253 3 1 0 1.754346 -2.072761 -0.728531 4 1 0 2.654598 -0.567519 -0.572728 5 6 0 0.561469 -0.409732 -0.043952 6 6 0 -0.794271 -0.968902 -0.540701 7 1 0 -0.702246 -2.057339 -0.504517 8 1 0 -0.889085 -0.688021 -1.593970 9 6 0 -1.999566 -0.533617 0.212025 10 1 0 -2.262951 -1.070755 1.114032 11 6 0 -2.703942 0.735877 -0.093464 12 1 0 -2.750919 0.913782 -1.170740 13 1 0 -2.176524 1.597582 0.334933 14 1 0 -3.719339 0.741054 0.303097 15 6 0 0.767471 -0.663643 1.442311 16 1 0 0.739949 -1.735257 1.643381 17 1 0 -0.016730 -0.180947 2.023230 18 1 0 1.730601 -0.276245 1.768194 19 8 0 0.426678 0.997299 -0.302378 20 8 0 1.587955 1.687725 0.148069 21 1 0 2.010752 1.913052 -0.685827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090780 0.000000 3 H 1.768271 1.089896 0.000000 4 H 1.775214 1.089355 1.760818 0.000000 5 C 2.163093 1.523629 2.158071 2.164645 0.000000 6 C 2.723086 2.514776 2.783745 3.472295 1.548374 7 H 2.941844 2.651284 2.466833 3.673229 2.126900 8 H 2.454168 2.703252 3.107124 3.689871 2.141053 9 C 4.146925 3.881227 4.164789 4.719982 2.576776 10 H 4.880680 4.432455 4.531858 5.223093 3.123336 11 C 4.872503 4.793759 5.307362 5.535565 3.460893 12 H 4.681212 4.850105 5.423320 5.636620 3.740756 13 H 4.968868 4.815608 5.482163 5.371336 3.416061 14 H 5.917924 5.809032 6.240436 6.565554 4.446354 15 C 3.466165 2.517416 2.769854 2.762403 1.521804 16 H 3.783849 2.793094 2.601706 3.152877 2.153130 17 H 4.296723 3.462936 3.779929 3.744921 2.158680 18 H 3.743871 2.737411 3.075983 2.533482 2.160686 19 O 2.668529 2.430651 3.371880 2.735941 1.436902 20 O 3.242582 2.871719 3.864889 2.596806 2.343048 21 H 3.021215 2.929769 3.994280 2.565261 2.812072 6 7 8 9 10 6 C 0.000000 7 H 1.092919 0.000000 8 H 1.094194 1.759786 0.000000 9 C 1.486205 2.125606 2.125707 0.000000 10 H 2.214844 2.455372 3.060600 1.082361 0.000000 11 C 2.598679 3.460896 2.751856 1.483605 2.217304 12 H 2.787458 3.669942 2.492253 2.138115 3.065401 13 H 3.043714 4.029469 3.256094 2.142062 2.781094 14 H 3.491699 4.193577 3.694787 2.142591 2.461977 15 C 2.542550 2.809376 3.458870 3.031008 3.075219 16 H 2.776931 2.607130 3.772386 3.316272 3.120767 17 H 2.792702 3.221844 3.755299 2.708593 2.581455 18 H 3.490809 3.775745 4.282110 4.049944 4.124031 19 O 2.326685 3.262842 2.497949 2.914614 3.676570 20 O 3.634154 4.438062 3.848974 4.220043 4.834437 21 H 4.024286 4.812196 3.999921 4.782780 5.514267 11 12 13 14 15 11 C 0.000000 12 H 1.092878 0.000000 13 H 1.097374 1.750589 0.000000 14 H 1.090100 1.771967 1.764916 0.000000 15 C 4.045735 4.657830 3.873827 4.837608 0.000000 16 H 4.580777 5.207960 4.617973 5.273872 1.090662 17 H 3.541478 4.344613 3.267755 4.185481 1.088777 18 H 4.914807 5.489765 4.564109 5.734392 1.088070 19 O 3.148455 3.295171 2.746483 4.197823 2.432860 20 O 4.402810 4.600443 3.770192 5.393291 2.806633 21 H 4.895404 4.889499 4.321430 5.931736 3.565680 16 17 18 19 20 16 H 0.000000 17 H 1.769952 0.000000 18 H 1.767961 1.768415 0.000000 19 O 3.369122 2.644490 2.758514 0.000000 20 O 3.830389 3.095671 2.549967 1.424134 0.000000 21 H 4.511132 3.979260 3.300565 1.869473 0.961724 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 1.578798 -0.826646 -1.890844 2 6 0 1.717352 -1.017152 -0.825803 3 1 0 1.761682 -2.095336 -0.672746 4 1 0 2.671643 -0.596580 -0.510936 5 6 0 0.570722 -0.417723 -0.021209 6 6 0 -0.780506 -0.969051 -0.538588 7 1 0 -0.698334 -2.057936 -0.493331 8 1 0 -0.853934 -0.694733 -1.595290 9 6 0 -1.995467 -0.518532 0.189222 10 1 0 -2.279602 -1.047169 1.089953 11 6 0 -2.683484 0.754614 -0.137603 12 1 0 -2.709520 0.925398 -1.216740 13 1 0 -2.156628 1.614868 0.294388 14 1 0 -3.705788 0.770992 0.240475 15 6 0 0.747733 -0.662983 1.470234 16 1 0 0.707549 -1.732905 1.678068 17 1 0 -0.042719 -0.169752 2.033566 18 1 0 1.708062 -0.281344 1.810845 19 8 0 0.452489 0.988546 -0.291610 20 8 0 1.611236 1.672416 0.175064 21 1 0 2.050891 1.888409 -0.652561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7492975 1.4586889 1.2365468 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 416.3452856054 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 = 416.3319150632 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-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000985 0.000076 Ang= -0.11 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) = -386.794819601 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000010337 0.000008183 0.000013728 2 6 -0.000083548 0.000100861 0.000021873 3 1 -0.000007830 -0.000032909 0.000029223 4 1 -0.000011152 0.000041422 0.000019715 5 6 0.000028130 -0.000206806 -0.000010497 6 6 0.000025270 -0.000070798 0.000058281 7 1 -0.000018467 0.000009040 0.000066414 8 1 -0.000014021 -0.000037670 -0.000044691 9 6 0.000022805 0.000056510 -0.000011084 10 1 -0.000078104 -0.000075757 -0.000075845 11 6 0.000084815 0.000038394 0.000092262 12 1 0.000028129 0.000005797 -0.000010658 13 1 -0.000024825 0.000001995 -0.000021469 14 1 -0.000024753 -0.000042720 0.000015604 15 6 0.000052441 0.000039783 -0.000075757 16 1 -0.000017976 -0.000004310 -0.000025581 17 1 -0.000042714 0.000006410 -0.000000486 18 1 0.000006044 0.000008407 -0.000016673 19 8 -0.000350953 -0.000060823 -0.000262982 20 8 0.000476467 0.000250151 0.000310462 21 1 -0.000039422 -0.000035159 -0.000071838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476467 RMS 0.000107642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535029 RMS 0.000071307 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= -1.59D-05 DEPred=-1.40D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 8.4853D-01 1.4075D-01 Trust test= 1.13D+00 RLast= 4.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00332 0.00352 0.00489 0.00752 Eigenvalues --- 0.00856 0.00899 0.01061 0.03787 0.04375 Eigenvalues --- 0.05482 0.05549 0.05593 0.05616 0.05666 Eigenvalues --- 0.06146 0.06954 0.07106 0.07268 0.09877 Eigenvalues --- 0.13164 0.15741 0.15867 0.15954 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16095 0.16286 0.16807 0.22030 Eigenvalues --- 0.22491 0.26780 0.27887 0.29303 0.30149 Eigenvalues --- 0.33007 0.33234 0.33522 0.33701 0.33745 Eigenvalues --- 0.33861 0.34040 0.34052 0.34082 0.34239 Eigenvalues --- 0.34312 0.34393 0.34906 0.36006 0.37660 Eigenvalues --- 0.42637 0.54737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.35340180D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18700 -0.15343 -0.03358 Iteration 1 RMS(Cart)= 0.00987026 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00006289 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 2.06128 -0.00001 0.00017 0.00009 0.00026 2.06153 R2 2.05960 0.00004 0.00017 0.00023 0.00039 2.06000 R3 2.05858 0.00001 0.00021 0.00019 0.00040 2.05898 R4 2.87924 -0.00017 0.00024 -0.00046 -0.00022 2.87902 R5 2.92600 0.00002 -0.00013 0.00006 -0.00007 2.92593 R6 2.87579 -0.00013 0.00015 -0.00033 -0.00018 2.87562 R7 2.71535 0.00015 0.00016 0.00062 0.00078 2.71613 R8 2.06532 -0.00001 0.00010 0.00002 0.00012 2.06544 R9 2.06773 0.00003 0.00019 0.00026 0.00045 2.06818 R10 2.80852 -0.00001 0.00015 0.00012 0.00026 2.80878 R11 2.04537 -0.00001 0.00017 0.00009 0.00026 2.04562 R12 2.80361 -0.00004 0.00018 0.00000 0.00018 2.80379 R13 2.06524 0.00001 0.00017 0.00014 0.00030 2.06554 R14 2.07374 -0.00002 0.00017 0.00004 0.00021 2.07395 R15 2.05999 0.00003 0.00016 0.00020 0.00036 2.06035 R16 2.06105 0.00000 0.00017 0.00011 0.00028 2.06133 R17 2.05749 0.00003 0.00018 0.00023 0.00041 2.05790 R18 2.05615 0.00000 0.00015 0.00010 0.00026 2.05641 R19 2.69122 0.00054 -0.00020 0.00125 0.00105 2.69227 R20 1.81739 0.00004 0.00041 0.00036 0.00077 1.81817 A1 1.89132 0.00002 0.00000 0.00025 0.00024 1.89156 A2 1.90293 0.00002 0.00005 0.00015 0.00020 1.90313 A3 1.92977 -0.00001 0.00010 0.00004 0.00013 1.92990 A4 1.88147 0.00003 -0.00024 -0.00004 -0.00028 1.88119 A5 1.92372 -0.00002 0.00012 -0.00001 0.00011 1.92383 A6 1.93342 -0.00005 -0.00002 -0.00038 -0.00040 1.93302 A7 1.91793 0.00000 0.00005 0.00013 0.00017 1.91810 A8 1.94615 0.00003 0.00008 -0.00017 -0.00009 1.94606 A9 1.92579 -0.00006 0.00007 -0.00081 -0.00074 1.92505 A10 1.95153 -0.00003 -0.00006 0.00001 -0.00005 1.95148 A11 1.78625 0.00008 -0.00025 0.00107 0.00082 1.78707 A12 1.93021 -0.00002 0.00009 -0.00015 -0.00006 1.93015 A13 1.84970 0.00003 -0.00008 0.00040 0.00031 1.85002 A14 1.86710 -0.00005 -0.00003 -0.00029 -0.00032 1.86678 A15 2.02844 0.00006 -0.00008 0.00034 0.00026 2.02870 A16 1.87006 0.00001 0.00012 0.00009 0.00021 1.87026 A17 1.92112 -0.00007 -0.00003 -0.00075 -0.00078 1.92034 A18 1.91992 0.00001 0.00012 0.00021 0.00033 1.92025 A19 2.06472 -0.00002 -0.00003 0.00003 0.00001 2.06472 A20 2.13100 0.00006 0.00000 0.00043 0.00042 2.13143 A21 2.07226 -0.00003 0.00003 -0.00001 0.00002 2.07228 A22 1.94193 -0.00001 0.00004 -0.00011 -0.00007 1.94186 A23 1.94266 0.00005 0.00012 0.00050 0.00062 1.94328 A24 1.95131 -0.00006 -0.00011 -0.00049 -0.00060 1.95071 A25 1.85214 -0.00002 -0.00010 -0.00025 -0.00035 1.85179 A26 1.89418 0.00003 0.00002 0.00021 0.00023 1.89441 A27 1.87752 0.00001 0.00001 0.00017 0.00018 1.87770 A28 1.91832 -0.00003 0.00007 -0.00025 -0.00018 1.91814 A29 1.92796 -0.00002 -0.00008 -0.00023 -0.00032 1.92764 A30 1.93150 -0.00001 0.00000 0.00002 0.00003 1.93152 A31 1.89553 0.00002 -0.00005 -0.00007 -0.00012 1.89541 A32 1.89330 0.00003 0.00009 0.00031 0.00040 1.89370 A33 1.89643 0.00003 -0.00002 0.00023 0.00021 1.89664 A34 1.91915 -0.00012 -0.00025 -0.00013 -0.00038 1.91877 A35 1.76992 -0.00015 -0.00007 -0.00045 -0.00052 1.76941 D1 0.97448 0.00003 -0.00023 -0.00184 -0.00207 0.97241 D2 -3.13469 0.00001 -0.00021 -0.00185 -0.00207 -3.13676 D3 -0.98242 -0.00003 0.00001 -0.00274 -0.00274 -0.98516 D4 -1.11626 0.00001 -0.00036 -0.00216 -0.00252 -1.11878 D5 1.05776 0.00000 -0.00035 -0.00218 -0.00253 1.05523 D6 -3.07316 -0.00005 -0.00012 -0.00307 -0.00319 -3.07635 D7 3.08611 0.00002 -0.00012 -0.00187 -0.00199 3.08412 D8 -1.02306 0.00000 -0.00011 -0.00189 -0.00199 -1.02505 D9 1.12921 -0.00004 0.00011 -0.00278 -0.00266 1.12655 D10 0.95746 0.00002 -0.00069 -0.00493 -0.00563 0.95184 D11 -1.03366 0.00001 -0.00077 -0.00509 -0.00586 -1.03953 D12 3.09750 -0.00001 -0.00084 -0.00537 -0.00622 3.09128 D13 -1.21344 0.00000 -0.00079 -0.00481 -0.00560 -1.21905 D14 3.07861 -0.00001 -0.00087 -0.00497 -0.00584 3.07278 D15 0.92659 -0.00002 -0.00094 -0.00526 -0.00619 0.92040 D16 3.00351 -0.00001 -0.00072 -0.00525 -0.00598 2.99753 D17 1.01238 -0.00002 -0.00080 -0.00541 -0.00621 1.00617 D18 -1.13965 -0.00004 -0.00087 -0.00569 -0.00657 -1.14621 D19 -1.11832 -0.00003 0.00014 -0.00057 -0.00043 -1.11876 D20 3.07350 -0.00002 0.00021 -0.00018 0.00003 3.07353 D21 0.97251 -0.00003 0.00029 -0.00033 -0.00004 0.97247 D22 1.03673 -0.00003 0.00022 -0.00053 -0.00031 1.03642 D23 -1.05463 -0.00001 0.00028 -0.00013 0.00015 -1.05448 D24 3.12757 -0.00002 0.00037 -0.00029 0.00008 3.12765 D25 3.01511 0.00004 -0.00007 0.00069 0.00062 3.01573 D26 0.92375 0.00006 0.00000 0.00109 0.00108 0.92483 D27 -1.17724 0.00005 0.00008 0.00093 0.00101 -1.17622 D28 -1.13879 0.00001 -0.00024 0.00026 0.00002 -1.13877 D29 3.10398 -0.00001 -0.00019 -0.00010 -0.00029 3.10369 D30 1.02271 -0.00001 -0.00002 -0.00063 -0.00065 1.02206 D31 -1.46356 -0.00009 -0.00200 -0.01356 -0.01556 -1.47912 D32 1.48909 -0.00007 -0.00202 -0.01075 -0.01277 1.47632 D33 0.63858 -0.00006 -0.00219 -0.01338 -0.01557 0.62301 D34 -2.69195 -0.00004 -0.00221 -0.01057 -0.01278 -2.70473 D35 2.69532 -0.00008 -0.00199 -0.01359 -0.01558 2.67974 D36 -0.63521 -0.00006 -0.00201 -0.01078 -0.01280 -0.64801 D37 0.68892 -0.00002 -0.00006 -0.00288 -0.00295 0.68597 D38 -1.37294 -0.00002 -0.00005 -0.00282 -0.00287 -1.37581 D39 2.81000 -0.00003 -0.00008 -0.00304 -0.00312 2.80688 D40 -2.64240 0.00001 -0.00009 -0.00006 -0.00015 -2.64255 D41 1.57893 0.00000 -0.00008 0.00000 -0.00007 1.57886 D42 -0.52132 -0.00001 -0.00011 -0.00022 -0.00033 -0.52164 D43 1.87571 -0.00002 0.00365 -0.00120 0.00245 1.87817 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.045048 0.001800 NO RMS Displacement 0.009882 0.001200 NO Predicted change in Energy=-4.033807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.541767 -0.805567 -1.933277 2 6 0 1.699383 -0.996172 -0.870768 3 1 0 1.757146 -2.074232 -0.719844 4 1 0 2.654500 -0.566432 -0.570381 5 6 0 0.560270 -0.409211 -0.046757 6 6 0 -0.794062 -0.970596 -0.544725 7 1 0 -0.700143 -2.058976 -0.509799 8 1 0 -0.888784 -0.688331 -1.597881 9 6 0 -2.000847 -0.539385 0.208234 10 1 0 -2.271725 -1.087916 1.101283 11 6 0 -2.699248 0.736515 -0.084478 12 1 0 -2.738605 0.929196 -1.159679 13 1 0 -2.172294 1.591104 0.358771 14 1 0 -3.717336 0.738915 0.305678 15 6 0 0.762554 -0.657418 1.440885 16 1 0 0.734419 -1.728431 1.645835 17 1 0 -0.023613 -0.172622 2.017793 18 1 0 1.724847 -0.268445 1.767816 19 8 0 0.427025 0.997306 -0.311002 20 8 0 1.588001 1.688595 0.140658 21 1 0 2.012194 1.912375 -0.693418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090916 0.000000 3 H 1.768705 1.090104 0.000000 4 H 1.775626 1.089568 1.760978 0.000000 5 C 2.163190 1.523514 2.158206 2.164417 0.000000 6 C 2.722389 2.514801 2.785200 3.472260 1.548334 7 H 2.936576 2.649071 2.466297 3.672191 2.127151 8 H 2.456382 2.705932 3.113297 3.691271 2.140946 9 C 4.148136 3.881314 4.164084 4.720088 2.577069 10 H 4.881700 4.434761 4.530025 5.228203 3.130309 11 C 4.876708 4.792537 5.306923 5.531400 3.455223 12 H 4.682887 4.846261 5.424556 5.627589 3.729947 13 H 4.979133 4.816186 5.480748 5.368075 3.410662 14 H 5.920853 5.808218 6.239827 6.562904 4.443008 15 C 3.466134 2.517169 2.768632 2.762776 1.521711 16 H 3.783323 2.792964 2.600382 3.154135 2.153029 17 H 4.296742 3.462764 3.779138 3.745133 2.158533 18 H 3.744343 2.737218 3.074144 2.533815 2.160724 19 O 2.669228 2.430266 3.372050 2.733899 1.437314 20 O 3.244101 2.871126 3.863669 2.593866 2.343533 21 H 3.024196 2.930692 3.994845 2.563626 2.813542 6 7 8 9 10 6 C 0.000000 7 H 1.092983 0.000000 8 H 1.094432 1.760163 0.000000 9 C 1.486345 2.125219 2.126245 0.000000 10 H 2.215084 2.451207 3.059032 1.082496 0.000000 11 C 2.599190 3.462959 2.756511 1.483700 2.217510 12 H 2.787225 3.675165 2.496047 2.138271 3.065725 13 H 3.046003 4.030474 3.266758 2.142671 2.781790 14 H 3.491582 4.194836 3.696116 2.142401 2.461725 15 C 2.542397 2.812297 3.458608 3.028159 3.083425 16 H 2.776530 2.610361 3.773365 3.310921 3.121490 17 H 2.792285 3.225639 3.753342 2.705268 2.594564 18 H 3.490811 3.778109 4.281972 4.048024 4.133811 19 O 2.327728 3.263570 2.495753 2.919861 3.691335 20 O 3.635281 4.438804 3.847955 4.224724 4.850701 21 H 4.026003 4.812704 3.999675 4.788382 5.529436 11 12 13 14 15 11 C 0.000000 12 H 1.093039 0.000000 13 H 1.097485 1.750578 0.000000 14 H 1.090289 1.772398 1.765277 0.000000 15 C 4.031607 4.640947 3.852292 4.827821 0.000000 16 H 4.567275 5.195746 4.596175 5.263263 1.090809 17 H 3.522087 4.322212 3.237269 4.172030 1.088995 18 H 4.900362 5.470555 4.542140 5.724507 1.088206 19 O 3.145299 3.278125 2.749118 4.197950 2.433064 20 O 4.397459 4.581166 3.767877 5.392191 2.806373 21 H 4.893990 4.873821 4.326691 5.933187 3.566607 16 17 18 19 20 16 H 0.000000 17 H 1.770171 0.000000 18 H 1.768442 1.768837 0.000000 19 O 3.369473 2.644824 2.758252 0.000000 20 O 3.830173 3.095976 2.548798 1.424691 0.000000 21 H 4.512237 3.980250 3.300941 1.869854 0.962133 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 1.585375 -0.839786 -1.882564 2 6 0 1.718783 -1.023428 -0.815523 3 1 0 1.762183 -2.100771 -0.654976 4 1 0 2.671830 -0.601064 -0.498558 5 6 0 0.568868 -0.418240 -0.020199 6 6 0 -0.780527 -0.969748 -0.542034 7 1 0 -0.698666 -2.058714 -0.496616 8 1 0 -0.850301 -0.695021 -1.599124 9 6 0 -1.998228 -0.520177 0.182059 10 1 0 -2.293378 -1.058701 1.073505 11 6 0 -2.677077 0.760394 -0.135222 12 1 0 -2.691970 0.944801 -1.212489 13 1 0 -2.150647 1.613096 0.312264 14 1 0 -3.703010 0.776340 0.233475 15 6 0 0.737456 -0.656511 1.473256 16 1 0 0.693925 -1.725495 1.685960 17 1 0 -0.055510 -0.159076 2.029739 18 1 0 1.696700 -0.274771 1.817229 19 8 0 0.455784 0.987393 -0.298196 20 8 0 1.614192 1.670396 0.172270 21 1 0 2.058010 1.883105 -0.654459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7490240 1.4604307 1.2371496 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 416.3622962317 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 = 416.3489177459 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-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001142 0.001128 0.000897 Ang= 0.21 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) = -386.794825892 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000014555 -0.000012800 0.000102793 2 6 0.000064865 -0.000017606 -0.000004725 3 1 -0.000032062 0.000095268 -0.000015014 4 1 -0.000131301 -0.000012993 -0.000050243 5 6 0.000160339 -0.000060832 -0.000043862 6 6 -0.000060782 -0.000066950 0.000048437 7 1 0.000005451 0.000117175 0.000024585 8 1 -0.000006876 -0.000061242 0.000051071 9 6 0.000021801 0.000057108 -0.000015006 10 1 -0.000025741 0.000004858 -0.000136737 11 6 0.000026157 0.000029422 0.000043532 12 1 0.000031203 -0.000016039 0.000105991 13 1 -0.000058895 -0.000074014 -0.000040447 14 1 0.000077315 -0.000001093 -0.000029768 15 6 -0.000018035 0.000065425 0.000033546 16 1 -0.000001945 0.000097268 -0.000023239 17 1 0.000062371 -0.000059918 -0.000042927 18 1 -0.000078202 -0.000048166 -0.000035106 19 8 -0.000218999 -0.000122822 -0.000116217 20 8 0.000383258 0.000219811 -0.000150703 21 1 -0.000214477 -0.000131861 0.000294040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383258 RMS 0.000101114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378610 RMS 0.000064766 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= -6.29D-06 DEPred=-4.03D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 8.4853D-01 1.2156D-01 Trust test= 1.56D+00 RLast= 4.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00269 0.00347 0.00353 0.00743 Eigenvalues --- 0.00856 0.00900 0.01081 0.03830 0.04386 Eigenvalues --- 0.05502 0.05558 0.05599 0.05667 0.05731 Eigenvalues --- 0.06316 0.06984 0.07123 0.07274 0.09889 Eigenvalues --- 0.13181 0.15652 0.15817 0.15953 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16047 0.16142 0.16240 0.16876 0.22030 Eigenvalues --- 0.22499 0.26666 0.27940 0.29320 0.30301 Eigenvalues --- 0.33005 0.33248 0.33634 0.33693 0.33746 Eigenvalues --- 0.33863 0.34040 0.34052 0.34106 0.34248 Eigenvalues --- 0.34310 0.34413 0.34930 0.36273 0.40533 Eigenvalues --- 0.43023 0.68140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.98204921D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99620 -0.85198 -0.09377 -0.05045 Iteration 1 RMS(Cart)= 0.01976273 RMS(Int)= 0.00020935 Iteration 2 RMS(Cart)= 0.00027450 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06153 -0.00010 0.00041 -0.00033 0.00009 2.06162 R2 2.06000 -0.00010 0.00054 -0.00034 0.00020 2.06020 R3 2.05898 -0.00013 0.00059 -0.00041 0.00018 2.05917 R4 2.87902 -0.00010 0.00006 -0.00016 -0.00009 2.87893 R5 2.92593 -0.00002 -0.00011 -0.00039 -0.00050 2.92543 R6 2.87562 -0.00008 0.00003 -0.00021 -0.00018 2.87543 R7 2.71613 -0.00004 0.00087 0.00012 0.00099 2.71712 R8 2.06544 -0.00012 0.00020 -0.00055 -0.00035 2.06509 R9 2.06818 -0.00006 0.00062 -0.00008 0.00054 2.06872 R10 2.80878 -0.00009 0.00045 -0.00026 0.00019 2.80898 R11 2.04562 -0.00011 0.00041 -0.00036 0.00005 2.04567 R12 2.80379 -0.00010 0.00037 -0.00033 0.00005 2.80383 R13 2.06554 -0.00011 0.00045 -0.00040 0.00005 2.06560 R14 2.07395 -0.00010 0.00037 -0.00036 0.00000 2.07395 R15 2.06035 -0.00008 0.00050 -0.00027 0.00023 2.06058 R16 2.06133 -0.00010 0.00043 -0.00033 0.00010 2.06143 R17 2.05790 -0.00009 0.00057 -0.00028 0.00029 2.05820 R18 2.05641 -0.00010 0.00040 -0.00035 0.00005 2.05646 R19 2.69227 0.00022 0.00068 -0.00006 0.00062 2.69290 R20 1.81817 -0.00038 0.00113 -0.00077 0.00036 1.81853 A1 1.89156 0.00001 0.00022 -0.00002 0.00020 1.89176 A2 1.90313 0.00000 0.00022 -0.00005 0.00017 1.90330 A3 1.92990 0.00000 0.00022 0.00001 0.00023 1.93013 A4 1.88119 0.00004 -0.00050 0.00007 -0.00043 1.88076 A5 1.92383 -0.00002 0.00023 0.00007 0.00029 1.92412 A6 1.93302 -0.00002 -0.00039 -0.00007 -0.00046 1.93257 A7 1.91810 0.00000 0.00024 0.00006 0.00030 1.91840 A8 1.94606 0.00002 -0.00005 0.00056 0.00051 1.94657 A9 1.92505 0.00001 -0.00070 0.00030 -0.00040 1.92465 A10 1.95148 0.00000 -0.00004 -0.00019 -0.00023 1.95124 A11 1.78707 -0.00001 0.00061 -0.00074 -0.00013 1.78694 A12 1.93015 -0.00002 -0.00003 -0.00008 -0.00011 1.93004 A13 1.85002 0.00002 0.00025 0.00060 0.00084 1.85086 A14 1.86678 -0.00002 -0.00036 -0.00062 -0.00098 1.86580 A15 2.02870 0.00002 0.00025 0.00007 0.00032 2.02902 A16 1.87026 0.00000 0.00028 -0.00004 0.00023 1.87050 A17 1.92034 -0.00001 -0.00078 0.00016 -0.00062 1.91972 A18 1.92025 0.00000 0.00039 -0.00017 0.00022 1.92047 A19 2.06472 0.00000 -0.00003 0.00001 -0.00002 2.06470 A20 2.13143 0.00002 0.00043 0.00017 0.00060 2.13203 A21 2.07228 -0.00002 0.00004 -0.00001 0.00002 2.07230 A22 1.94186 -0.00002 -0.00003 -0.00018 -0.00021 1.94165 A23 1.94328 0.00001 0.00072 0.00026 0.00099 1.94427 A24 1.95071 0.00000 -0.00066 -0.00001 -0.00066 1.95005 A25 1.85179 -0.00001 -0.00046 -0.00041 -0.00086 1.85093 A26 1.89441 0.00001 0.00025 0.00032 0.00057 1.89498 A27 1.87770 -0.00001 0.00019 0.00000 0.00019 1.87789 A28 1.91814 -0.00001 -0.00011 -0.00016 -0.00027 1.91788 A29 1.92764 0.00002 -0.00037 0.00011 -0.00026 1.92739 A30 1.93152 0.00000 0.00005 0.00012 0.00016 1.93168 A31 1.89541 -0.00001 -0.00018 -0.00032 -0.00050 1.89491 A32 1.89370 0.00000 0.00045 0.00002 0.00047 1.89417 A33 1.89664 0.00001 0.00017 0.00023 0.00040 1.89704 A34 1.91877 -0.00006 -0.00061 0.00047 -0.00014 1.91863 A35 1.76941 -0.00013 -0.00048 -0.00018 -0.00066 1.76875 D1 0.97241 -0.00001 -0.00243 -0.00220 -0.00464 0.96778 D2 -3.13676 0.00001 -0.00234 -0.00201 -0.00436 -3.14111 D3 -0.98516 0.00000 -0.00292 -0.00152 -0.00443 -0.98959 D4 -1.11878 -0.00001 -0.00299 -0.00222 -0.00522 -1.12400 D5 1.05523 0.00001 -0.00290 -0.00203 -0.00494 1.05030 D6 -3.07635 0.00001 -0.00348 -0.00154 -0.00501 -3.08137 D7 3.08412 -0.00003 -0.00227 -0.00231 -0.00458 3.07954 D8 -1.02505 -0.00001 -0.00218 -0.00212 -0.00430 -1.02935 D9 1.12655 -0.00001 -0.00276 -0.00162 -0.00437 1.12217 D10 0.95184 0.00000 -0.00608 0.00041 -0.00567 0.94617 D11 -1.03953 0.00001 -0.00634 0.00046 -0.00588 -1.04541 D12 3.09128 0.00002 -0.00674 0.00112 -0.00562 3.08566 D13 -1.21905 -0.00002 -0.00617 -0.00022 -0.00638 -1.22543 D14 3.07278 -0.00002 -0.00643 -0.00017 -0.00660 3.06618 D15 0.92040 -0.00001 -0.00683 0.00050 -0.00633 0.91407 D16 2.99753 0.00001 -0.00646 0.00039 -0.00607 2.99146 D17 1.00617 0.00001 -0.00673 0.00044 -0.00628 0.99989 D18 -1.14621 0.00002 -0.00712 0.00111 -0.00601 -1.15223 D19 -1.11876 0.00000 -0.00048 -0.00082 -0.00130 -1.12006 D20 3.07353 0.00001 0.00004 -0.00039 -0.00035 3.07318 D21 0.97247 -0.00001 0.00004 -0.00082 -0.00079 0.97168 D22 1.03642 0.00001 -0.00023 -0.00047 -0.00070 1.03572 D23 -1.05448 0.00002 0.00029 -0.00004 0.00025 -1.05423 D24 3.12765 0.00000 0.00029 -0.00048 -0.00019 3.12746 D25 3.01573 -0.00001 0.00048 -0.00154 -0.00106 3.01467 D26 0.92483 -0.00001 0.00100 -0.00111 -0.00011 0.92472 D27 -1.17622 -0.00002 0.00100 -0.00154 -0.00055 -1.17677 D28 -1.13877 -0.00003 -0.00037 -0.00323 -0.00361 -1.14238 D29 3.10369 -0.00002 -0.00067 -0.00304 -0.00371 3.09998 D30 1.02206 -0.00001 -0.00095 -0.00237 -0.00332 1.01874 D31 -1.47912 -0.00008 -0.01741 -0.01809 -0.03550 -1.51462 D32 1.47632 -0.00007 -0.01470 -0.01702 -0.03172 1.44460 D33 0.62301 -0.00004 -0.01752 -0.01712 -0.03464 0.58837 D34 -2.70473 -0.00004 -0.01481 -0.01606 -0.03087 -2.73560 D35 2.67974 -0.00005 -0.01742 -0.01718 -0.03460 2.64514 D36 -0.64801 -0.00005 -0.01471 -0.01611 -0.03082 -0.67883 D37 0.68597 -0.00002 -0.00298 -0.00299 -0.00597 0.68000 D38 -1.37581 -0.00001 -0.00285 -0.00254 -0.00539 -1.38120 D39 2.80688 -0.00001 -0.00314 -0.00271 -0.00585 2.80103 D40 -2.64255 -0.00001 -0.00026 -0.00192 -0.00218 -2.64473 D41 1.57886 0.00000 -0.00014 -0.00146 -0.00160 1.57726 D42 -0.52164 0.00000 -0.00043 -0.00164 -0.00206 -0.52370 D43 1.87817 -0.00002 0.00264 0.00213 0.00477 1.88293 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.086956 0.001800 NO RMS Displacement 0.019799 0.001200 NO Predicted change in Energy=-6.032394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.544292 -0.820921 -1.932429 2 6 0 1.700741 -0.999716 -0.867650 3 1 0 1.764203 -2.075898 -0.705290 4 1 0 2.653034 -0.561894 -0.569628 5 6 0 0.557296 -0.410024 -0.051719 6 6 0 -0.793863 -0.977786 -0.550255 7 1 0 -0.696407 -2.065608 -0.513507 8 1 0 -0.887588 -0.697111 -1.604223 9 6 0 -2.003714 -0.550303 0.200105 10 1 0 -2.292634 -1.118881 1.074803 11 6 0 -2.684618 0.740266 -0.068665 12 1 0 -2.705033 0.962060 -1.138799 13 1 0 -2.156565 1.577811 0.404787 14 1 0 -3.708628 0.742150 0.306037 15 6 0 0.754406 -0.646896 1.438364 16 1 0 0.726858 -1.716498 1.650889 17 1 0 -0.035275 -0.159513 2.008547 18 1 0 1.714747 -0.253813 1.766206 19 8 0 0.421755 0.994756 -0.326663 20 8 0 1.577811 1.692571 0.128604 21 1 0 2.004631 1.915519 -0.704573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090962 0.000000 3 H 1.768953 1.090209 0.000000 4 H 1.775846 1.089663 1.760862 0.000000 5 C 2.163346 1.523465 2.158452 2.164119 0.000000 6 C 2.720658 2.514811 2.788115 3.471950 1.548071 7 H 2.929730 2.647238 2.468094 3.671929 2.127435 8 H 2.457049 2.708055 3.121078 3.691162 2.140182 9 C 4.148407 3.881373 4.164658 4.719949 2.577181 10 H 4.884079 4.442338 4.532388 5.241566 3.145414 11 C 4.877971 4.785112 5.303591 5.516984 3.439980 12 H 4.676070 4.830418 5.421364 5.599577 3.702317 13 H 4.991275 4.810566 5.473050 5.353509 3.394838 14 H 5.920058 5.802836 6.238273 6.552713 4.433238 15 C 3.466475 2.517485 2.767127 2.764786 1.521613 16 H 3.782912 2.793790 2.599391 3.158157 2.152788 17 H 4.296951 3.462976 3.778302 3.746452 2.158377 18 H 3.745740 2.737474 3.070950 2.536024 2.160775 19 O 2.671190 2.430307 3.372602 2.731446 1.437836 20 O 3.250635 2.873334 3.864128 2.593500 2.344115 21 H 3.034410 2.935564 3.998652 2.564412 2.815875 6 7 8 9 10 6 C 0.000000 7 H 1.092797 0.000000 8 H 1.094719 1.760396 0.000000 9 C 1.486446 2.124722 2.126708 0.000000 10 H 2.215183 2.442736 3.054377 1.082521 0.000000 11 C 2.599729 3.467535 2.766462 1.483724 2.217566 12 H 2.786029 3.686779 2.504510 2.138166 3.066011 13 H 3.049612 4.031107 3.289633 2.143391 2.782010 14 H 3.491027 4.198646 3.698490 2.142052 2.461600 15 C 2.541896 2.815565 3.457745 3.024870 3.104739 16 H 2.775486 2.613843 3.773770 3.304665 3.131510 17 H 2.791504 3.229714 3.750674 2.701468 2.624488 18 H 3.490452 3.780656 4.281174 4.045681 4.157582 19 O 2.327798 3.263591 2.491777 2.923626 3.714765 20 O 3.635450 4.439402 3.845967 4.226454 4.876464 21 H 4.028225 4.814716 4.000017 4.792238 5.553400 11 12 13 14 15 11 C 0.000000 12 H 1.093068 0.000000 13 H 1.097487 1.750035 0.000000 14 H 1.090413 1.772883 1.765497 0.000000 15 C 4.002779 4.604153 3.806751 4.809395 0.000000 16 H 4.542106 5.170581 4.551853 5.246629 1.090860 17 H 3.484742 4.276835 3.176509 4.147898 1.089150 18 H 4.869226 5.426957 4.493926 5.704124 1.088232 19 O 3.127440 3.230702 2.742755 4.186189 2.433310 20 O 4.371968 4.525783 3.746333 5.374125 2.804741 21 H 4.875927 4.824787 4.319754 5.919413 3.566681 16 17 18 19 20 16 H 0.000000 17 H 1.770020 0.000000 18 H 1.768805 1.769237 0.000000 19 O 3.369673 2.644696 2.758778 0.000000 20 O 3.829259 3.092968 2.547333 1.425019 0.000000 21 H 4.513585 3.978441 3.300725 1.869791 0.962323 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 1.596862 -0.863309 -1.867847 2 6 0 1.723472 -1.032231 -0.797504 3 1 0 1.769354 -2.107247 -0.622029 4 1 0 2.673091 -0.602726 -0.479518 5 6 0 0.566697 -0.419754 -0.017959 6 6 0 -0.778047 -0.976558 -0.545364 7 1 0 -0.695078 -2.065010 -0.494441 8 1 0 -0.840974 -0.706411 -1.604359 9 6 0 -2.001515 -0.526185 0.168647 10 1 0 -2.320008 -1.081535 1.041574 11 6 0 -2.659172 0.769501 -0.131555 12 1 0 -2.649131 0.979707 -1.204173 13 1 0 -2.133198 1.605753 0.346472 14 1 0 -3.692433 0.787933 0.216340 15 6 0 0.722224 -0.642546 1.479199 16 1 0 0.675917 -1.709326 1.702382 17 1 0 -0.075842 -0.139364 2.023393 18 1 0 1.678562 -0.257543 1.827683 19 8 0 0.455756 0.983448 -0.311370 20 8 0 1.608211 1.672175 0.166315 21 1 0 2.059184 1.880727 -0.657818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7436833 1.4685060 1.2408173 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 416.5558289656 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 = 416.5424293710 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002571 0.001977 0.000586 Ang= 0.38 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) = -386.794831873 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000025398 -0.000004632 0.000151892 2 6 0.000153571 -0.000051778 0.000050486 3 1 -0.000075070 0.000152082 -0.000037761 4 1 -0.000170655 -0.000021302 -0.000088047 5 6 0.000194996 0.000200337 -0.000072008 6 6 -0.000193461 -0.000085323 -0.000027121 7 1 0.000010720 0.000139176 -0.000035527 8 1 -0.000009174 -0.000067706 0.000095517 9 6 0.000042499 0.000019107 0.000028871 10 1 0.000020630 0.000077607 -0.000111353 11 6 -0.000056252 0.000013327 -0.000025527 12 1 0.000014213 -0.000029182 0.000155032 13 1 -0.000090271 -0.000127783 -0.000033201 14 1 0.000121584 0.000024169 -0.000056506 15 6 -0.000080016 0.000059994 0.000065837 16 1 0.000029500 0.000135834 -0.000023666 17 1 0.000126335 -0.000086419 -0.000071955 18 1 -0.000107492 -0.000079290 -0.000020964 19 8 -0.000037298 -0.000281807 0.000011347 20 8 0.000351798 0.000189089 -0.000445035 21 1 -0.000271556 -0.000175498 0.000489689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489689 RMS 0.000140431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583800 RMS 0.000090703 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= -5.98D-06 DEPred=-6.03D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5601D-01 Trust test= 9.91D-01 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00307 0.00346 0.00353 0.00734 Eigenvalues --- 0.00865 0.00912 0.01087 0.03841 0.04399 Eigenvalues --- 0.05512 0.05559 0.05597 0.05669 0.05769 Eigenvalues --- 0.06417 0.06996 0.07126 0.07273 0.09896 Eigenvalues --- 0.13224 0.15660 0.15821 0.15968 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16051 0.16124 0.16331 0.16997 0.22029 Eigenvalues --- 0.22530 0.26632 0.28131 0.29343 0.30632 Eigenvalues --- 0.32997 0.33254 0.33650 0.33742 0.33746 Eigenvalues --- 0.33847 0.34039 0.34049 0.34109 0.34250 Eigenvalues --- 0.34320 0.34456 0.34873 0.35284 0.39804 Eigenvalues --- 0.43725 0.61769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.18560291D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08662 0.12691 -0.48635 0.22165 0.05117 Iteration 1 RMS(Cart)= 0.00647831 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06162 -0.00015 -0.00019 -0.00018 -0.00037 2.06125 R2 2.06020 -0.00016 -0.00015 -0.00025 -0.00040 2.05980 R3 2.05917 -0.00018 -0.00021 -0.00022 -0.00043 2.05874 R4 2.87893 -0.00012 -0.00042 0.00017 -0.00025 2.87868 R5 2.92543 0.00014 0.00013 0.00019 0.00032 2.92575 R6 2.87543 -0.00006 -0.00028 0.00016 -0.00013 2.87530 R7 2.71712 -0.00028 0.00002 -0.00049 -0.00047 2.71664 R8 2.06509 -0.00014 -0.00015 -0.00030 -0.00046 2.06463 R9 2.06872 -0.00011 -0.00014 -0.00002 -0.00016 2.06856 R10 2.80898 -0.00007 -0.00015 0.00001 -0.00014 2.80884 R11 2.04567 -0.00014 -0.00019 -0.00014 -0.00032 2.04535 R12 2.80383 -0.00010 -0.00023 -0.00001 -0.00024 2.80359 R13 2.06560 -0.00016 -0.00018 -0.00023 -0.00041 2.06519 R14 2.07395 -0.00015 -0.00020 -0.00021 -0.00041 2.07354 R15 2.06058 -0.00013 -0.00014 -0.00017 -0.00031 2.06027 R16 2.06143 -0.00014 -0.00018 -0.00015 -0.00033 2.06109 R17 2.05820 -0.00017 -0.00015 -0.00023 -0.00039 2.05781 R18 2.05646 -0.00013 -0.00017 -0.00016 -0.00033 2.05613 R19 2.69290 0.00009 0.00059 -0.00048 0.00011 2.69300 R20 1.81853 -0.00058 -0.00041 -0.00050 -0.00091 1.81762 A1 1.89176 0.00002 0.00008 -0.00012 -0.00004 1.89172 A2 1.90330 -0.00002 -0.00001 -0.00021 -0.00022 1.90308 A3 1.93013 -0.00001 -0.00009 -0.00007 -0.00016 1.92997 A4 1.88076 0.00006 0.00025 0.00020 0.00046 1.88122 A5 1.92412 -0.00005 -0.00013 0.00003 -0.00010 1.92402 A6 1.93257 0.00000 -0.00009 0.00016 0.00007 1.93264 A7 1.91840 0.00000 -0.00001 0.00004 0.00003 1.91843 A8 1.94657 0.00002 -0.00009 0.00028 0.00019 1.94676 A9 1.92465 -0.00003 -0.00030 0.00014 -0.00016 1.92449 A10 1.95124 -0.00003 0.00005 -0.00036 -0.00031 1.95093 A11 1.78694 0.00004 0.00053 -0.00042 0.00011 1.78705 A12 1.93004 0.00000 -0.00015 0.00027 0.00012 1.93016 A13 1.85086 -0.00005 0.00026 -0.00056 -0.00030 1.85056 A14 1.86580 0.00000 -0.00011 0.00020 0.00009 1.86589 A15 2.02902 0.00010 0.00020 0.00032 0.00052 2.02954 A16 1.87050 -0.00001 -0.00010 -0.00026 -0.00037 1.87013 A17 1.91972 -0.00002 -0.00018 -0.00002 -0.00020 1.91952 A18 1.92047 -0.00003 -0.00008 0.00026 0.00018 1.92065 A19 2.06470 -0.00002 0.00004 0.00002 0.00006 2.06476 A20 2.13203 0.00007 0.00015 0.00035 0.00050 2.13252 A21 2.07230 -0.00005 -0.00003 -0.00011 -0.00014 2.07216 A22 1.94165 0.00000 -0.00010 0.00010 0.00001 1.94165 A23 1.94427 -0.00002 0.00004 0.00001 0.00004 1.94431 A24 1.95005 0.00004 -0.00003 0.00015 0.00012 1.95016 A25 1.85093 0.00001 0.00000 -0.00010 -0.00011 1.85082 A26 1.89498 -0.00001 0.00006 0.00005 0.00012 1.89509 A27 1.87789 -0.00002 0.00003 -0.00022 -0.00019 1.87770 A28 1.91788 0.00000 -0.00017 0.00008 -0.00008 1.91779 A29 1.92739 0.00003 0.00003 0.00015 0.00018 1.92757 A30 1.93168 0.00003 0.00002 0.00019 0.00021 1.93189 A31 1.89491 -0.00001 0.00000 -0.00014 -0.00014 1.89477 A32 1.89417 -0.00003 0.00000 -0.00027 -0.00027 1.89390 A33 1.89704 -0.00001 0.00011 -0.00003 0.00009 1.89712 A34 1.91863 -0.00008 0.00027 -0.00043 -0.00016 1.91847 A35 1.76875 -0.00007 -0.00007 -0.00022 -0.00030 1.76845 D1 0.96778 0.00002 -0.00049 0.00056 0.00007 0.96785 D2 -3.14111 0.00000 -0.00050 0.00032 -0.00017 -3.14129 D3 -0.98959 -0.00001 -0.00096 0.00097 0.00001 -0.98959 D4 -1.12400 0.00004 -0.00045 0.00073 0.00028 -1.12372 D5 1.05030 0.00002 -0.00045 0.00049 0.00004 1.05034 D6 -3.08137 0.00001 -0.00092 0.00114 0.00022 -3.08115 D7 3.07954 -0.00001 -0.00063 0.00036 -0.00027 3.07928 D8 -1.02935 -0.00003 -0.00063 0.00012 -0.00051 -1.02986 D9 1.12217 -0.00003 -0.00110 0.00077 -0.00033 1.12184 D10 0.94617 -0.00001 -0.00069 -0.00468 -0.00536 0.94080 D11 -1.04541 0.00002 -0.00064 -0.00421 -0.00485 -1.05026 D12 3.08566 -0.00001 -0.00059 -0.00492 -0.00551 3.08015 D13 -1.22543 -0.00002 -0.00060 -0.00481 -0.00541 -1.23084 D14 3.06618 0.00001 -0.00056 -0.00434 -0.00490 3.06128 D15 0.91407 -0.00002 -0.00051 -0.00506 -0.00556 0.90851 D16 2.99146 -0.00003 -0.00075 -0.00472 -0.00547 2.98599 D17 0.99989 0.00000 -0.00071 -0.00425 -0.00496 0.99492 D18 -1.15223 -0.00002 -0.00066 -0.00497 -0.00562 -1.15785 D19 -1.12006 0.00000 -0.00040 0.00057 0.00017 -1.11989 D20 3.07318 0.00000 -0.00031 0.00060 0.00028 3.07346 D21 0.97168 -0.00002 -0.00049 0.00040 -0.00009 0.97160 D22 1.03572 0.00000 -0.00043 0.00056 0.00012 1.03584 D23 -1.05423 0.00000 -0.00035 0.00058 0.00023 -1.05400 D24 3.12746 -0.00002 -0.00053 0.00039 -0.00014 3.12732 D25 3.01467 0.00003 0.00015 0.00000 0.00015 3.01482 D26 0.92472 0.00002 0.00024 0.00002 0.00026 0.92498 D27 -1.17677 0.00000 0.00006 -0.00017 -0.00011 -1.17688 D28 -1.14238 0.00001 0.00006 0.00052 0.00057 -1.14180 D29 3.09998 0.00000 -0.00008 0.00063 0.00055 3.10053 D30 1.01874 0.00002 -0.00037 0.00116 0.00079 1.01954 D31 -1.51462 0.00001 -0.00345 -0.00458 -0.00803 -1.52264 D32 1.44460 0.00002 -0.00249 -0.00290 -0.00539 1.43921 D33 0.58837 0.00000 -0.00310 -0.00511 -0.00821 0.58016 D34 -2.73560 0.00002 -0.00215 -0.00343 -0.00557 -2.74117 D35 2.64514 -0.00004 -0.00339 -0.00529 -0.00867 2.63647 D36 -0.67883 -0.00002 -0.00243 -0.00361 -0.00604 -0.68487 D37 0.68000 -0.00003 -0.00105 -0.00303 -0.00408 0.67592 D38 -1.38120 -0.00003 -0.00101 -0.00297 -0.00398 -1.38518 D39 2.80103 -0.00002 -0.00106 -0.00279 -0.00385 2.79718 D40 -2.64473 -0.00001 -0.00009 -0.00133 -0.00142 -2.64614 D41 1.57726 -0.00001 -0.00004 -0.00127 -0.00131 1.57594 D42 -0.52370 0.00000 -0.00009 -0.00109 -0.00118 -0.52489 D43 1.88293 -0.00005 -0.00415 0.00105 -0.00311 1.87982 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.030043 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-1.261947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.547227 -0.824908 -1.931046 2 6 0 1.701759 -1.001170 -0.865766 3 1 0 1.764096 -2.076797 -0.700726 4 1 0 2.653548 -0.563016 -0.567457 5 6 0 0.557258 -0.408858 -0.053470 6 6 0 -0.793470 -0.977239 -0.553001 7 1 0 -0.694426 -2.064749 -0.518474 8 1 0 -0.887576 -0.694965 -1.606422 9 6 0 -2.004044 -0.553397 0.198116 10 1 0 -2.296535 -1.128828 1.066914 11 6 0 -2.683437 0.739470 -0.062617 12 1 0 -2.698449 0.970692 -1.130621 13 1 0 -2.157793 1.572608 0.420685 14 1 0 -3.709105 0.738354 0.307040 15 6 0 0.751143 -0.642164 1.437529 16 1 0 0.722617 -1.711073 1.652494 17 1 0 -0.039313 -0.153251 2.004930 18 1 0 1.710908 -0.249110 1.766510 19 8 0 0.423188 0.995044 -0.332281 20 8 0 1.579337 1.693001 0.122711 21 1 0 2.008517 1.910627 -0.710107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090766 0.000000 3 H 1.768600 1.089999 0.000000 4 H 1.775361 1.089436 1.760801 0.000000 5 C 2.162967 1.523332 2.158105 2.163881 0.000000 6 C 2.720492 2.514868 2.787829 3.471847 1.548242 7 H 2.925333 2.644525 2.465297 3.669677 2.127184 8 H 2.459783 2.710532 3.124277 3.692752 2.140341 9 C 4.149527 3.881407 4.162636 4.720101 2.577684 10 H 4.884121 4.442736 4.529009 5.243533 3.149246 11 C 4.882297 4.785898 5.302744 5.516769 3.438146 12 H 4.678742 4.829101 5.420914 5.595828 3.696355 13 H 5.000589 4.814086 5.473292 5.355961 3.394485 14 H 5.922993 5.803350 6.236714 6.552989 4.432597 15 C 3.466185 2.517483 2.767016 2.765027 1.521545 16 H 3.782463 2.793620 2.599245 3.158277 2.152538 17 H 4.296527 3.462830 3.777948 3.746543 2.158296 18 H 3.745698 2.737619 3.070916 2.536634 2.160730 19 O 2.670532 2.429861 3.371943 2.730818 1.437586 20 O 3.249433 2.872391 3.863103 2.592272 2.343821 21 H 3.030946 2.932046 3.994920 2.560337 2.813777 6 7 8 9 10 6 C 0.000000 7 H 1.092556 0.000000 8 H 1.094637 1.759899 0.000000 9 C 1.486374 2.124331 2.126711 0.000000 10 H 2.215019 2.440524 3.052888 1.082350 0.000000 11 C 2.599912 3.468085 2.768764 1.483598 2.217222 12 H 2.785144 3.688459 2.506005 2.137894 3.065727 13 H 3.051419 4.031603 3.296134 2.143145 2.781117 14 H 3.490539 4.198470 3.698211 2.141897 2.461531 15 C 2.541715 2.817688 3.457430 3.022429 3.108463 16 H 2.775110 2.616524 3.774351 3.300016 3.130047 17 H 2.791186 3.232733 3.748982 2.699048 2.631858 18 H 3.490303 3.781974 4.281072 4.043924 4.162083 19 O 2.327848 3.262830 2.489512 2.927532 3.723637 20 O 3.635517 4.438671 3.844209 4.229966 4.886371 21 H 4.026858 4.811053 3.997479 4.795511 5.561435 11 12 13 14 15 11 C 0.000000 12 H 1.092850 0.000000 13 H 1.097270 1.749618 0.000000 14 H 1.090249 1.772647 1.765068 0.000000 15 C 3.994458 4.593080 3.794877 4.803921 0.000000 16 H 4.532987 5.161520 4.538356 5.239285 1.090684 17 H 3.473197 4.262151 3.158540 4.140672 1.088945 18 H 4.861406 5.415138 4.482940 5.699270 1.088057 19 O 3.128763 3.222198 2.749909 4.189328 2.433152 20 O 4.372049 4.515753 3.750924 5.377077 2.804932 21 H 4.879066 4.818281 4.330252 5.924526 3.565118 16 17 18 19 20 16 H 0.000000 17 H 1.769622 0.000000 18 H 1.768348 1.768985 0.000000 19 O 3.369282 2.644815 2.758816 0.000000 20 O 3.829089 3.093772 2.547780 1.425076 0.000000 21 H 4.511334 3.978018 3.299496 1.869308 0.961843 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 1.601957 -0.870620 -1.861522 2 6 0 1.724268 -1.036660 -0.790429 3 1 0 1.767063 -2.111058 -0.611723 4 1 0 2.673351 -0.608026 -0.470455 5 6 0 0.565883 -0.419572 -0.017197 6 6 0 -0.778140 -0.975331 -0.548035 7 1 0 -0.695180 -2.063611 -0.498621 8 1 0 -0.838915 -0.703976 -1.606762 9 6 0 -2.003195 -0.526497 0.164072 10 1 0 -2.327745 -1.087854 1.030689 11 6 0 -2.657068 0.772360 -0.130008 12 1 0 -2.639089 0.991431 -1.200525 13 1 0 -2.133607 1.603821 0.358522 14 1 0 -3.692562 0.789400 0.210735 15 6 0 0.714868 -0.638270 1.481160 16 1 0 0.665545 -1.704145 1.707146 17 1 0 -0.084250 -0.132185 2.020689 18 1 0 1.670442 -0.254483 1.832519 19 8 0 0.459112 0.982708 -0.315294 20 8 0 1.611689 1.670143 0.164124 21 1 0 2.066898 1.872317 -0.658708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7454180 1.4685226 1.2408205 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 416.5864457373 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 = 416.5730407862 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000696 0.000781 0.000689 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) = -386.794833257 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000004263 0.000006323 0.000013541 2 6 0.000050560 -0.000036565 0.000046981 3 1 -0.000026118 0.000029668 -0.000011732 4 1 -0.000038388 0.000001848 -0.000024830 5 6 0.000054117 0.000149906 -0.000043372 6 6 -0.000120746 -0.000063861 0.000017980 7 1 -0.000009986 0.000003404 -0.000016491 8 1 0.000016252 -0.000006715 0.000026071 9 6 0.000034773 -0.000003442 -0.000039463 10 1 0.000017195 0.000028694 -0.000004666 11 6 0.000004412 -0.000028003 -0.000046443 12 1 0.000010813 -0.000000619 0.000035785 13 1 -0.000008861 -0.000001306 0.000017808 14 1 0.000016136 0.000011023 -0.000005765 15 6 -0.000029590 0.000020965 -0.000005999 16 1 0.000010858 0.000014584 -0.000001958 17 1 0.000026371 -0.000018399 -0.000015768 18 1 -0.000001169 -0.000014435 -0.000003745 19 8 -0.000061928 -0.000153533 0.000034348 20 8 0.000095685 0.000081653 -0.000063827 21 1 -0.000036122 -0.000021189 0.000091545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153533 RMS 0.000045193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103039 RMS 0.000025655 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= -1.38D-06 DEPred=-1.26D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.5046D-02 Trust test= 1.10D+00 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00335 0.00340 0.00354 0.00731 Eigenvalues --- 0.00839 0.00933 0.01117 0.04021 0.04397 Eigenvalues --- 0.05523 0.05550 0.05589 0.05637 0.05677 Eigenvalues --- 0.06502 0.07051 0.07124 0.07272 0.09908 Eigenvalues --- 0.13247 0.15615 0.15835 0.15955 0.15990 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16037 Eigenvalues --- 0.16065 0.16147 0.16313 0.17152 0.22043 Eigenvalues --- 0.23226 0.26427 0.27965 0.29346 0.30914 Eigenvalues --- 0.32927 0.33331 0.33555 0.33675 0.33779 Eigenvalues --- 0.33883 0.34034 0.34042 0.34138 0.34242 Eigenvalues --- 0.34316 0.34579 0.34878 0.35092 0.37099 Eigenvalues --- 0.43904 0.53386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.39580383D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88587 0.24901 -0.34748 0.14216 0.07044 Iteration 1 RMS(Cart)= 0.00181441 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06125 -0.00001 -0.00005 -0.00001 -0.00006 2.06119 R2 2.05980 -0.00003 -0.00007 -0.00005 -0.00011 2.05969 R3 2.05874 -0.00004 -0.00008 -0.00005 -0.00012 2.05861 R4 2.87868 -0.00003 0.00002 -0.00016 -0.00014 2.87854 R5 2.92575 0.00006 0.00000 0.00025 0.00025 2.92600 R6 2.87530 -0.00003 0.00001 -0.00012 -0.00011 2.87519 R7 2.71664 -0.00010 -0.00006 -0.00025 -0.00031 2.71634 R8 2.06463 0.00000 -0.00006 0.00002 -0.00004 2.06459 R9 2.06856 -0.00003 -0.00006 -0.00002 -0.00008 2.06848 R10 2.80884 -0.00008 -0.00003 -0.00019 -0.00022 2.80862 R11 2.04535 -0.00002 -0.00006 -0.00001 -0.00008 2.04527 R12 2.80359 -0.00003 -0.00004 -0.00005 -0.00009 2.80350 R13 2.06519 -0.00004 -0.00006 -0.00006 -0.00012 2.06507 R14 2.07354 0.00000 -0.00005 0.00001 -0.00003 2.07351 R15 2.06027 -0.00002 -0.00006 -0.00001 -0.00007 2.06020 R16 2.06109 -0.00002 -0.00006 0.00000 -0.00006 2.06103 R17 2.05781 -0.00004 -0.00006 -0.00006 -0.00012 2.05769 R18 2.05613 -0.00001 -0.00005 0.00001 -0.00004 2.05609 R19 2.69300 0.00009 -0.00019 0.00043 0.00024 2.69324 R20 1.81762 -0.00010 -0.00015 -0.00008 -0.00023 1.81739 A1 1.89172 0.00001 -0.00003 0.00001 -0.00001 1.89171 A2 1.90308 0.00000 -0.00002 -0.00005 -0.00008 1.90301 A3 1.92997 -0.00002 -0.00001 -0.00016 -0.00017 1.92981 A4 1.88122 0.00002 0.00002 0.00026 0.00028 1.88150 A5 1.92402 -0.00002 0.00000 -0.00008 -0.00008 1.92394 A6 1.93264 0.00001 0.00004 0.00002 0.00006 1.93270 A7 1.91843 -0.00001 0.00000 -0.00004 -0.00004 1.91840 A8 1.94676 -0.00001 0.00002 -0.00009 -0.00007 1.94670 A9 1.92449 0.00003 0.00008 0.00006 0.00014 1.92463 A10 1.95093 0.00002 0.00006 -0.00011 -0.00005 1.95088 A11 1.78705 -0.00001 -0.00011 0.00017 0.00006 1.78711 A12 1.93016 -0.00001 -0.00007 0.00004 -0.00003 1.93013 A13 1.85056 0.00003 0.00011 0.00010 0.00022 1.85078 A14 1.86589 -0.00001 -0.00007 -0.00010 -0.00017 1.86572 A15 2.02954 -0.00004 -0.00002 -0.00009 -0.00011 2.02943 A16 1.87013 -0.00001 -0.00002 -0.00006 -0.00009 1.87004 A17 1.91952 0.00002 0.00012 0.00011 0.00023 1.91975 A18 1.92065 0.00001 -0.00012 0.00004 -0.00008 1.92056 A19 2.06476 0.00002 -0.00001 0.00007 0.00007 2.06483 A20 2.13252 -0.00003 -0.00006 -0.00001 -0.00007 2.13246 A21 2.07216 0.00001 0.00001 -0.00006 -0.00005 2.07210 A22 1.94165 0.00000 -0.00003 0.00009 0.00006 1.94171 A23 1.94431 -0.00001 -0.00005 -0.00002 -0.00007 1.94424 A24 1.95016 0.00002 0.00008 0.00000 0.00007 1.95023 A25 1.85082 0.00000 -0.00001 0.00004 0.00003 1.85085 A26 1.89509 0.00000 0.00001 0.00004 0.00004 1.89514 A27 1.87770 -0.00001 0.00000 -0.00014 -0.00014 1.87756 A28 1.91779 0.00000 -0.00001 0.00000 -0.00001 1.91778 A29 1.92757 0.00001 0.00005 0.00001 0.00007 1.92764 A30 1.93189 0.00000 0.00000 0.00000 0.00000 1.93189 A31 1.89477 0.00000 -0.00002 0.00005 0.00003 1.89480 A32 1.89390 -0.00001 -0.00003 -0.00011 -0.00014 1.89376 A33 1.89712 0.00000 0.00000 0.00005 0.00005 1.89717 A34 1.91847 0.00005 0.00015 -0.00007 0.00008 1.91855 A35 1.76845 0.00002 0.00013 -0.00010 0.00004 1.76849 D1 0.96785 0.00000 -0.00021 0.00058 0.00037 0.96822 D2 -3.14129 0.00000 -0.00011 0.00034 0.00023 -3.14105 D3 -0.98959 0.00000 -0.00012 0.00037 0.00024 -0.98934 D4 -1.12372 0.00001 -0.00017 0.00072 0.00055 -1.12317 D5 1.05034 0.00001 -0.00006 0.00047 0.00041 1.05075 D6 -3.08115 0.00001 -0.00008 0.00050 0.00042 -3.08073 D7 3.07928 -0.00001 -0.00022 0.00043 0.00021 3.07949 D8 -1.02986 0.00000 -0.00011 0.00018 0.00007 -1.02979 D9 1.12184 -0.00001 -0.00013 0.00021 0.00008 1.12193 D10 0.94080 -0.00001 0.00134 0.00079 0.00213 0.94294 D11 -1.05026 -0.00001 0.00135 0.00086 0.00221 -1.04805 D12 3.08015 0.00002 0.00157 0.00096 0.00252 3.08267 D13 -1.23084 0.00000 0.00126 0.00102 0.00228 -1.22856 D14 3.06128 0.00000 0.00127 0.00109 0.00236 3.06364 D15 0.90851 0.00002 0.00149 0.00119 0.00268 0.91118 D16 2.98599 0.00001 0.00137 0.00093 0.00231 2.98830 D17 0.99492 0.00001 0.00138 0.00100 0.00238 0.99731 D18 -1.15785 0.00004 0.00160 0.00110 0.00270 -1.15515 D19 -1.11989 0.00001 -0.00024 0.00047 0.00023 -1.11966 D20 3.07346 0.00001 -0.00024 0.00040 0.00016 3.07362 D21 0.97160 0.00000 -0.00027 0.00033 0.00006 0.97165 D22 1.03584 0.00001 -0.00017 0.00027 0.00010 1.03594 D23 -1.05400 0.00000 -0.00017 0.00019 0.00002 -1.05397 D24 3.12732 0.00000 -0.00020 0.00013 -0.00008 3.12725 D25 3.01482 0.00000 -0.00031 0.00043 0.00013 3.01495 D26 0.92498 -0.00001 -0.00031 0.00036 0.00005 0.92504 D27 -1.17688 -0.00001 -0.00034 0.00029 -0.00005 -1.17693 D28 -1.14180 -0.00001 -0.00057 0.00036 -0.00021 -1.14202 D29 3.10053 -0.00001 -0.00055 0.00029 -0.00026 3.10027 D30 1.01954 -0.00001 -0.00053 0.00031 -0.00023 1.01931 D31 -1.52264 -0.00002 0.00000 -0.00030 -0.00030 -1.52295 D32 1.43921 -0.00003 -0.00040 -0.00026 -0.00065 1.43855 D33 0.58016 0.00001 0.00023 -0.00014 0.00009 0.58025 D34 -2.74117 0.00000 -0.00017 -0.00009 -0.00026 -2.74144 D35 2.63647 0.00002 0.00020 -0.00013 0.00007 2.63654 D36 -0.68487 0.00001 -0.00020 -0.00008 -0.00028 -0.68515 D37 0.67592 -0.00001 0.00032 -0.00139 -0.00107 0.67485 D38 -1.38518 -0.00001 0.00038 -0.00148 -0.00110 -1.38628 D39 2.79718 0.00000 0.00036 -0.00129 -0.00093 2.79625 D40 -2.64614 -0.00002 -0.00009 -0.00133 -0.00142 -2.64756 D41 1.57594 -0.00002 -0.00002 -0.00142 -0.00144 1.57450 D42 -0.52489 -0.00001 -0.00004 -0.00122 -0.00127 -0.52616 D43 1.87982 -0.00001 -0.00225 0.00177 -0.00048 1.87934 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005171 0.001800 NO RMS Displacement 0.001814 0.001200 NO Predicted change in Energy=-2.984079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545799 -0.823404 -1.931377 2 6 0 1.701241 -1.000425 -0.866389 3 1 0 1.763945 -2.076106 -0.702228 4 1 0 2.652996 -0.562029 -0.568567 5 6 0 0.557072 -0.409186 -0.052981 6 6 0 -0.793784 -0.978270 -0.551765 7 1 0 -0.695012 -2.065735 -0.515752 8 1 0 -0.887648 -0.697502 -1.605565 9 6 0 -2.004225 -0.552829 0.198429 10 1 0 -2.297133 -1.126736 1.068044 11 6 0 -2.682726 0.740073 -0.064180 12 1 0 -2.696349 0.970480 -1.132314 13 1 0 -2.157299 1.573313 0.419144 14 1 0 -3.708778 0.739816 0.304303 15 6 0 0.752263 -0.643204 1.437676 16 1 0 0.724729 -1.712232 1.652019 17 1 0 -0.038024 -0.155226 2.005996 18 1 0 1.712029 -0.249764 1.766119 19 8 0 0.421889 0.994638 -0.330811 20 8 0 1.577865 1.693278 0.123970 21 1 0 2.006603 1.911321 -0.708828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090733 0.000000 3 H 1.768518 1.089940 0.000000 4 H 1.775233 1.089370 1.760882 0.000000 5 C 2.162760 1.523259 2.157936 2.163813 0.000000 6 C 2.720471 2.514882 2.787447 3.471863 1.548372 7 H 2.927220 2.645725 2.466040 3.670569 2.127446 8 H 2.458387 2.709334 3.122101 3.691866 2.140294 9 C 4.148730 3.881322 4.163012 4.719965 2.577612 10 H 4.884329 4.443532 4.530731 5.244155 3.149295 11 C 4.879683 4.784562 5.301967 5.515415 3.437617 12 H 4.674649 4.826383 5.418568 5.593020 3.695021 13 H 4.998214 4.813009 5.472832 5.354829 3.394262 14 H 5.920516 5.802350 6.236443 6.552013 4.432306 15 C 3.465933 2.517316 2.766930 2.764848 1.521487 16 H 3.782181 2.793317 2.599010 3.157876 2.152455 17 H 4.296262 3.462658 3.777744 3.746391 2.158245 18 H 3.745420 2.737463 3.070987 2.536471 2.160663 19 O 2.670255 2.429786 3.371726 2.730856 1.437423 20 O 3.249488 2.872642 3.863352 2.592667 2.343861 21 H 3.030790 2.931951 3.994809 2.560265 2.813544 6 7 8 9 10 6 C 0.000000 7 H 1.092535 0.000000 8 H 1.094594 1.759791 0.000000 9 C 1.486257 2.124377 2.126516 0.000000 10 H 2.214922 2.440680 3.052717 1.082310 0.000000 11 C 2.599720 3.468066 2.768537 1.483551 2.217113 12 H 2.784675 3.688373 2.505500 2.137845 3.065822 13 H 3.051625 4.031747 3.296674 2.143041 2.780447 14 H 3.490253 4.198380 3.697602 2.141878 2.461718 15 C 2.541733 2.816750 3.457394 3.023595 3.109541 16 H 2.775112 2.615313 3.773763 3.302170 3.132967 17 H 2.791186 3.231237 3.749573 2.700247 2.631950 18 H 3.490330 3.781340 4.281009 4.044755 4.162904 19 O 2.327885 3.263059 2.490626 2.925881 3.721573 20 O 3.635727 4.439076 3.845241 4.228701 4.884605 21 H 4.026981 4.811754 3.998347 4.793944 5.559605 11 12 13 14 15 11 C 0.000000 12 H 1.092787 0.000000 13 H 1.097252 1.749572 0.000000 14 H 1.090213 1.772594 1.764934 0.000000 15 C 3.996020 4.593664 3.796828 4.806055 0.000000 16 H 4.535404 5.162676 4.541021 5.242601 1.090652 17 H 3.475865 4.264141 3.161846 4.143826 1.088881 18 H 4.862472 5.415136 4.484378 5.700993 1.088035 19 O 3.126424 3.219689 2.747637 4.186970 2.432945 20 O 4.369969 4.513268 3.748729 5.374961 2.804744 21 H 4.876187 4.814798 4.327200 5.921524 3.564610 16 17 18 19 20 16 H 0.000000 17 H 1.769565 0.000000 18 H 1.768217 1.768944 0.000000 19 O 3.369046 2.644688 2.758643 0.000000 20 O 3.828874 3.093555 2.547561 1.425204 0.000000 21 H 4.510758 3.977611 3.298852 1.869365 0.961724 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 1.600201 -0.868231 -1.863113 2 6 0 1.724017 -1.035141 -0.792361 3 1 0 1.767683 -2.109615 -0.614685 4 1 0 2.673086 -0.605965 -0.473297 5 6 0 0.566082 -0.419639 -0.017336 6 6 0 -0.778163 -0.976511 -0.546822 7 1 0 -0.695095 -2.064702 -0.496113 8 1 0 -0.839335 -0.706554 -1.605839 9 6 0 -2.002845 -0.526629 0.165021 10 1 0 -2.327174 -1.086680 1.032516 11 6 0 -2.656394 0.772030 -0.130412 12 1 0 -2.637650 0.990412 -1.200992 13 1 0 -2.133207 1.603723 0.357979 14 1 0 -3.692063 0.789498 0.209659 15 6 0 0.717201 -0.639212 1.480621 16 1 0 0.669387 -1.705273 1.705899 17 1 0 -0.081697 -0.134414 2.021549 18 1 0 1.672833 -0.254743 1.831008 19 8 0 0.457510 0.982588 -0.314246 20 8 0 1.609919 1.671064 0.164462 21 1 0 2.064206 1.873933 -0.658568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7446780 1.4691968 1.2411634 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 416.6097143367 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 = 416.5963094880 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000212 -0.000217 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794833588 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000000899 0.000003282 -0.000013078 2 6 0.000009381 -0.000020018 0.000004497 3 1 -0.000002345 -0.000004125 -0.000004668 4 1 0.000002156 0.000002192 -0.000000388 5 6 0.000020189 0.000076058 -0.000008366 6 6 -0.000040951 -0.000016228 -0.000009788 7 1 0.000008404 -0.000003302 0.000000598 8 1 0.000003148 0.000004299 -0.000005778 9 6 0.000011885 -0.000006232 -0.000012299 10 1 0.000008414 0.000009915 0.000018161 11 6 0.000003677 -0.000007122 -0.000019981 12 1 0.000008660 0.000003912 0.000002668 13 1 -0.000005611 0.000006164 0.000018891 14 1 -0.000014122 0.000000036 -0.000000136 15 6 -0.000012741 -0.000010528 0.000004801 16 1 0.000004188 -0.000007162 0.000002965 17 1 -0.000006245 0.000002722 0.000005631 18 1 0.000006393 0.000001256 0.000003528 19 8 -0.000005639 -0.000041849 0.000010674 20 8 -0.000008485 0.000002235 0.000021722 21 1 0.000008745 0.000004494 -0.000019655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076058 RMS 0.000015244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036672 RMS 0.000007614 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= -3.31D-07 DEPred=-2.98D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.00D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00305 0.00344 0.00369 0.00665 Eigenvalues --- 0.00743 0.00937 0.01157 0.04102 0.04460 Eigenvalues --- 0.05519 0.05554 0.05595 0.05631 0.05670 Eigenvalues --- 0.06537 0.07034 0.07076 0.07291 0.09884 Eigenvalues --- 0.13267 0.15609 0.15848 0.15959 0.15990 Eigenvalues --- 0.15996 0.16000 0.16000 0.16014 0.16050 Eigenvalues --- 0.16096 0.16221 0.16296 0.17193 0.22020 Eigenvalues --- 0.23461 0.26671 0.27601 0.29352 0.30727 Eigenvalues --- 0.33008 0.33335 0.33617 0.33704 0.33807 Eigenvalues --- 0.33995 0.34042 0.34074 0.34158 0.34297 Eigenvalues --- 0.34381 0.34795 0.34926 0.35458 0.37974 Eigenvalues --- 0.43276 0.57622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.72368836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21979 -0.16806 -0.06369 0.00706 0.00491 Iteration 1 RMS(Cart)= 0.00069889 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 0.00001 -0.00003 0.00004 0.00001 2.06120 R2 2.05969 0.00000 -0.00005 0.00001 -0.00003 2.05965 R3 2.05861 0.00000 -0.00005 0.00001 -0.00005 2.05856 R4 2.87854 0.00002 -0.00004 0.00007 0.00003 2.87857 R5 2.92600 0.00002 0.00008 0.00009 0.00017 2.92617 R6 2.87519 0.00002 -0.00003 0.00006 0.00003 2.87522 R7 2.71634 -0.00004 -0.00011 -0.00011 -0.00022 2.71612 R8 2.06459 0.00000 -0.00003 0.00001 -0.00002 2.06457 R9 2.06848 0.00001 -0.00003 0.00003 -0.00001 2.06847 R10 2.80862 0.00000 -0.00006 -0.00003 -0.00009 2.80853 R11 2.04527 0.00001 -0.00004 0.00002 -0.00001 2.04526 R12 2.80350 0.00001 -0.00003 0.00002 -0.00001 2.80349 R13 2.06507 0.00000 -0.00005 -0.00001 -0.00006 2.06501 R14 2.07351 0.00001 -0.00003 0.00004 0.00001 2.07351 R15 2.06020 0.00001 -0.00004 0.00005 0.00001 2.06022 R16 2.06103 0.00001 -0.00003 0.00002 -0.00001 2.06103 R17 2.05769 0.00001 -0.00005 0.00003 -0.00002 2.05767 R18 2.05609 0.00001 -0.00003 0.00003 0.00000 2.05609 R19 2.69324 0.00000 0.00005 0.00007 0.00012 2.69336 R20 1.81739 0.00002 -0.00010 0.00005 -0.00005 1.81734 A1 1.89171 0.00000 -0.00001 -0.00003 -0.00003 1.89167 A2 1.90301 0.00000 -0.00003 -0.00002 -0.00005 1.90295 A3 1.92981 0.00000 -0.00005 0.00000 -0.00005 1.92976 A4 1.88150 0.00000 0.00009 0.00004 0.00014 1.88164 A5 1.92394 0.00000 -0.00003 0.00001 -0.00002 1.92392 A6 1.93270 0.00000 0.00003 0.00000 0.00002 1.93273 A7 1.91840 0.00000 -0.00001 -0.00008 -0.00009 1.91830 A8 1.94670 0.00000 -0.00001 0.00003 0.00002 1.94672 A9 1.92463 0.00001 0.00003 0.00013 0.00016 1.92479 A10 1.95088 0.00000 -0.00002 -0.00012 -0.00014 1.95074 A11 1.78711 0.00000 0.00002 -0.00002 -0.00001 1.78711 A12 1.93013 0.00000 0.00000 0.00006 0.00006 1.93018 A13 1.85078 -0.00001 0.00002 -0.00007 -0.00005 1.85073 A14 1.86572 0.00000 -0.00002 -0.00002 -0.00004 1.86568 A15 2.02943 -0.00001 0.00000 -0.00004 -0.00004 2.02939 A16 1.87004 0.00000 -0.00004 0.00003 -0.00001 1.87003 A17 1.91975 0.00001 0.00005 0.00005 0.00010 1.91985 A18 1.92056 0.00000 -0.00001 0.00004 0.00003 1.92059 A19 2.06483 0.00000 0.00002 0.00002 0.00004 2.06487 A20 2.13246 0.00001 0.00000 0.00004 0.00005 2.13250 A21 2.07210 -0.00001 -0.00002 -0.00008 -0.00010 2.07201 A22 1.94171 0.00000 0.00002 0.00002 0.00004 1.94175 A23 1.94424 0.00000 -0.00003 0.00001 -0.00002 1.94422 A24 1.95023 0.00000 0.00003 -0.00001 0.00002 1.95026 A25 1.85085 0.00000 0.00001 0.00003 0.00004 1.85089 A26 1.89514 0.00000 0.00001 0.00003 0.00004 1.89518 A27 1.87756 -0.00001 -0.00004 -0.00008 -0.00013 1.87743 A28 1.91778 0.00000 0.00000 0.00002 0.00002 1.91780 A29 1.92764 0.00000 0.00003 0.00001 0.00004 1.92768 A30 1.93189 0.00000 0.00001 -0.00001 0.00000 1.93189 A31 1.89480 0.00000 0.00001 0.00001 0.00001 1.89482 A32 1.89376 0.00000 -0.00005 -0.00004 -0.00009 1.89367 A33 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A34 1.91855 0.00001 0.00001 0.00005 0.00007 1.91862 A35 1.76849 0.00000 0.00000 -0.00006 -0.00006 1.76843 D1 0.96822 0.00000 0.00015 0.00042 0.00057 0.96879 D2 -3.14105 0.00000 0.00010 0.00023 0.00033 -3.14072 D3 -0.98934 0.00000 0.00012 0.00042 0.00054 -0.98880 D4 -1.12317 0.00000 0.00021 0.00044 0.00065 -1.12251 D5 1.05075 0.00000 0.00016 0.00026 0.00042 1.05117 D6 -3.08073 0.00001 0.00018 0.00044 0.00062 -3.08010 D7 3.07949 0.00000 0.00010 0.00038 0.00048 3.07997 D8 -1.02979 0.00000 0.00005 0.00020 0.00025 -1.02954 D9 1.12193 0.00000 0.00007 0.00039 0.00045 1.12238 D10 0.94294 0.00000 0.00029 0.00008 0.00037 0.94330 D11 -1.04805 0.00000 0.00033 0.00008 0.00042 -1.04764 D12 3.08267 0.00000 0.00037 0.00007 0.00044 3.08311 D13 -1.22856 0.00000 0.00033 0.00018 0.00051 -1.22805 D14 3.06364 0.00000 0.00037 0.00019 0.00056 3.06420 D15 0.91118 0.00000 0.00041 0.00017 0.00058 0.91176 D16 2.98830 0.00000 0.00033 0.00018 0.00051 2.98880 D17 0.99731 0.00000 0.00037 0.00018 0.00056 0.99787 D18 -1.15515 0.00000 0.00041 0.00017 0.00058 -1.15457 D19 -1.11966 0.00001 0.00008 0.00042 0.00050 -1.11916 D20 3.07362 0.00001 0.00005 0.00039 0.00044 3.07406 D21 0.97165 0.00001 0.00002 0.00039 0.00040 0.97206 D22 1.03594 0.00000 0.00004 0.00025 0.00029 1.03623 D23 -1.05397 0.00000 0.00001 0.00022 0.00024 -1.05374 D24 3.12725 0.00000 -0.00002 0.00022 0.00019 3.12744 D25 3.01495 0.00000 0.00005 0.00019 0.00024 3.01519 D26 0.92504 -0.00001 0.00002 0.00016 0.00018 0.92522 D27 -1.17693 0.00000 -0.00001 0.00016 0.00014 -1.17679 D28 -1.14202 0.00000 0.00003 -0.00001 0.00001 -1.14201 D29 3.10027 0.00000 0.00002 0.00003 0.00005 3.10032 D30 1.01931 0.00001 0.00003 0.00015 0.00019 1.01950 D31 -1.52295 0.00000 0.00002 -0.00017 -0.00015 -1.52309 D32 1.43855 0.00000 0.00002 -0.00028 -0.00026 1.43829 D33 0.58025 0.00000 0.00009 -0.00024 -0.00015 0.58010 D34 -2.74144 0.00000 0.00009 -0.00035 -0.00027 -2.74170 D35 2.63654 0.00001 0.00006 -0.00014 -0.00009 2.63645 D36 -0.68515 0.00000 0.00006 -0.00026 -0.00020 -0.68535 D37 0.67485 -0.00001 -0.00036 -0.00146 -0.00182 0.67302 D38 -1.38628 -0.00001 -0.00037 -0.00152 -0.00189 -1.38817 D39 2.79625 -0.00001 -0.00032 -0.00141 -0.00173 2.79452 D40 -2.64756 -0.00001 -0.00036 -0.00157 -0.00192 -2.64948 D41 1.57450 -0.00001 -0.00037 -0.00162 -0.00199 1.57251 D42 -0.52616 -0.00001 -0.00031 -0.00152 -0.00183 -0.52798 D43 1.87934 0.00000 -0.00034 -0.00026 -0.00060 1.87874 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003433 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-7.625458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545662 -0.822918 -1.931473 2 6 0 1.701129 -1.000359 -0.866553 3 1 0 1.763531 -2.076103 -0.702814 4 1 0 2.652963 -0.562229 -0.568682 5 6 0 0.557088 -0.409143 -0.052920 6 6 0 -0.793845 -0.978502 -0.551463 7 1 0 -0.694993 -2.065936 -0.515001 8 1 0 -0.887685 -0.698183 -1.605380 9 6 0 -2.004216 -0.552706 0.198553 10 1 0 -2.297209 -1.126258 1.068366 11 6 0 -2.682559 0.740208 -0.064362 12 1 0 -2.694532 0.971288 -1.132340 13 1 0 -2.158105 1.573244 0.420374 14 1 0 -3.709182 0.739572 0.302549 15 6 0 0.752462 -0.643287 1.437709 16 1 0 0.725425 -1.712350 1.651918 17 1 0 -0.037959 -0.155720 2.006174 18 1 0 1.712107 -0.249548 1.766142 19 8 0 0.421576 0.994552 -0.330643 20 8 0 1.577555 1.693507 0.123844 21 1 0 2.006240 1.911141 -0.709056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090738 0.000000 3 H 1.768486 1.089922 0.000000 4 H 1.775183 1.089345 1.760935 0.000000 5 C 2.162742 1.523275 2.157921 2.163825 0.000000 6 C 2.720649 2.514887 2.787079 3.471897 1.548462 7 H 2.927802 2.645836 2.465709 3.670535 2.127484 8 H 2.458266 2.709084 3.121255 3.691803 2.140337 9 C 4.148694 3.881292 4.162826 4.719963 2.577620 10 H 4.884537 4.443700 4.530882 5.244259 3.149372 11 C 4.879274 4.784329 5.301599 5.515295 3.437506 12 H 4.673011 4.824922 5.417140 5.591519 3.693747 13 H 4.999066 4.813865 5.473437 5.355824 3.395016 14 H 5.919934 5.802209 6.236134 6.552146 4.432489 15 C 3.465952 2.517358 2.767139 2.764793 1.521502 16 H 3.782139 2.793140 2.598990 3.157411 2.152478 17 H 4.296286 3.462716 3.777811 3.746491 2.158280 18 H 3.745506 2.737685 3.071594 2.536608 2.160677 19 O 2.670098 2.429841 3.371688 2.731175 1.437308 20 O 3.249268 2.872816 3.863665 2.593153 2.343872 21 H 3.030101 2.931677 3.994629 2.560375 2.813232 6 7 8 9 10 6 C 0.000000 7 H 1.092526 0.000000 8 H 1.094590 1.759774 0.000000 9 C 1.486211 2.124403 2.126495 0.000000 10 H 2.214899 2.440725 3.052691 1.082303 0.000000 11 C 2.599706 3.468131 2.768624 1.483543 2.217039 12 H 2.784189 3.688358 2.505114 2.137842 3.066051 13 H 3.052389 4.032276 3.298034 2.143023 2.779668 14 H 3.490029 4.198165 3.697050 2.141893 2.462004 15 C 2.541700 2.816404 3.457381 3.023737 3.109689 16 H 2.775176 2.614986 3.773679 3.302724 3.133744 17 H 2.791029 3.230626 3.749617 2.700233 2.631661 18 H 3.490338 3.781138 4.281045 4.044786 4.162947 19 O 2.327865 3.263020 2.490878 2.925495 3.721136 20 O 3.635823 4.439145 3.845491 4.228490 4.884361 21 H 4.026829 4.811596 3.998346 4.793543 5.559199 11 12 13 14 15 11 C 0.000000 12 H 1.092757 0.000000 13 H 1.097256 1.749579 0.000000 14 H 1.090220 1.772601 1.764861 0.000000 15 C 3.996204 4.592795 3.797285 4.806990 0.000000 16 H 4.535969 5.162374 4.541649 5.243897 1.090648 17 H 3.476164 4.263543 3.162135 4.145089 1.088871 18 H 4.862453 5.413880 4.484663 5.701827 1.088034 19 O 3.125900 3.217668 2.748393 4.186778 2.432914 20 O 4.369527 4.511133 3.749339 5.375083 2.804928 21 H 4.875608 4.812458 4.327996 5.921315 3.564500 16 17 18 19 20 16 H 0.000000 17 H 1.769562 0.000000 18 H 1.768157 1.768940 0.000000 19 O 3.369005 2.644809 2.758579 0.000000 20 O 3.828968 3.093976 2.547687 1.425266 0.000000 21 H 4.510474 3.977831 3.298741 1.869356 0.961696 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 1.600183 -0.867431 -1.863339 2 6 0 1.724033 -1.034879 -0.792670 3 1 0 1.767485 -2.109435 -0.615549 4 1 0 2.673147 -0.605941 -0.473503 5 6 0 0.566177 -0.419574 -0.017342 6 6 0 -0.778116 -0.976750 -0.546649 7 1 0 -0.694902 -2.064906 -0.495618 8 1 0 -0.839288 -0.707123 -1.605745 9 6 0 -2.002749 -0.526687 0.165069 10 1 0 -2.327123 -1.086504 1.032690 11 6 0 -2.656225 0.771967 -0.130512 12 1 0 -2.635845 0.991129 -1.200872 13 1 0 -2.134109 1.603464 0.359363 14 1 0 -3.692427 0.788931 0.207980 15 6 0 0.717497 -0.639441 1.480567 16 1 0 0.670259 -1.705574 1.705601 17 1 0 -0.081581 -0.135171 2.021702 18 1 0 1.672985 -0.254644 1.830982 19 8 0 0.457172 0.982558 -0.313987 20 8 0 1.609547 1.671370 0.164503 21 1 0 2.063762 1.873960 -0.658603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7444124 1.4693518 1.2412258 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 416.6122623906 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 = 416.5988572449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000012 -0.000047 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794833710 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 -0.000000413 0.000001742 -0.000012256 2 6 -0.000012812 0.000006684 -0.000007304 3 1 0.000007252 -0.000011092 0.000002084 4 1 0.000019744 0.000001075 0.000008469 5 6 -0.000016200 0.000007706 0.000008775 6 6 0.000003091 -0.000000654 -0.000015713 7 1 0.000004012 -0.000007080 0.000004269 8 1 -0.000001672 0.000007209 -0.000008323 9 6 -0.000006158 -0.000005429 -0.000010020 10 1 0.000008428 0.000003307 0.000022371 11 6 0.000006536 0.000001418 -0.000009630 12 1 0.000007086 0.000004501 -0.000005744 13 1 -0.000001868 0.000007517 0.000015220 14 1 -0.000017735 -0.000004727 0.000000754 15 6 0.000007475 -0.000012184 -0.000000358 16 1 -0.000001193 -0.000010626 0.000000997 17 1 -0.000010812 0.000007599 0.000006378 18 1 0.000007528 0.000007496 0.000003412 19 8 0.000018535 0.000012144 0.000006879 20 8 -0.000045710 -0.000033104 0.000032698 21 1 0.000024886 0.000016496 -0.000042960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045710 RMS 0.000013646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053013 RMS 0.000008627 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= -1.22D-07 DEPred=-7.63D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00166 0.00344 0.00365 0.00469 Eigenvalues --- 0.00756 0.00950 0.01164 0.04192 0.04579 Eigenvalues --- 0.05516 0.05565 0.05595 0.05669 0.05885 Eigenvalues --- 0.06621 0.07067 0.07196 0.07388 0.09955 Eigenvalues --- 0.13253 0.15727 0.15857 0.15986 0.15994 Eigenvalues --- 0.15996 0.16000 0.16016 0.16021 0.16069 Eigenvalues --- 0.16198 0.16218 0.16596 0.17228 0.21972 Eigenvalues --- 0.23563 0.26637 0.28088 0.29374 0.30743 Eigenvalues --- 0.33103 0.33367 0.33663 0.33699 0.33799 Eigenvalues --- 0.33998 0.34043 0.34112 0.34239 0.34365 Eigenvalues --- 0.34428 0.34725 0.34930 0.35331 0.39725 Eigenvalues --- 0.44052 0.63225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.56329961D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.24365 -1.29721 0.01677 0.03157 0.00522 Iteration 1 RMS(Cart)= 0.00134865 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00001 0.00003 0.00000 0.00003 2.06122 R2 2.05965 0.00001 -0.00002 0.00000 -0.00002 2.05963 R3 2.05856 0.00002 -0.00004 0.00004 0.00000 2.05856 R4 2.87857 0.00002 0.00005 0.00000 0.00005 2.87863 R5 2.92617 0.00000 0.00019 0.00005 0.00024 2.92641 R6 2.87522 0.00001 0.00005 0.00000 0.00005 2.87527 R7 2.71612 0.00000 -0.00024 -0.00008 -0.00032 2.71580 R8 2.06457 0.00001 0.00000 -0.00001 -0.00001 2.06457 R9 2.06847 0.00001 0.00000 0.00000 0.00000 2.06847 R10 2.80853 0.00001 -0.00009 0.00001 -0.00008 2.80845 R11 2.04526 0.00001 0.00000 0.00002 0.00002 2.04527 R12 2.80349 0.00001 0.00000 0.00001 0.00001 2.80350 R13 2.06501 0.00001 -0.00005 -0.00003 -0.00008 2.06494 R14 2.07351 0.00001 0.00003 0.00001 0.00004 2.07355 R15 2.06022 0.00002 0.00003 0.00003 0.00006 2.06028 R16 2.06103 0.00001 0.00000 0.00000 0.00000 2.06103 R17 2.05767 0.00001 -0.00001 0.00000 0.00000 2.05766 R18 2.05609 0.00001 0.00001 0.00001 0.00002 2.05611 R19 2.69336 -0.00003 0.00013 -0.00008 0.00005 2.69341 R20 1.81734 0.00005 -0.00002 0.00003 0.00001 1.81735 A1 1.89167 0.00000 -0.00004 0.00001 -0.00003 1.89164 A2 1.90295 0.00000 -0.00006 0.00001 -0.00005 1.90291 A3 1.92976 0.00000 -0.00005 0.00000 -0.00005 1.92971 A4 1.88164 -0.00001 0.00014 -0.00005 0.00009 1.88172 A5 1.92392 0.00000 -0.00002 -0.00001 -0.00003 1.92389 A6 1.93273 0.00000 0.00003 0.00005 0.00007 1.93280 A7 1.91830 0.00000 -0.00011 0.00007 -0.00005 1.91826 A8 1.94672 0.00000 0.00002 -0.00005 -0.00003 1.94669 A9 1.92479 0.00000 0.00020 -0.00010 0.00010 1.92489 A10 1.95074 0.00000 -0.00016 0.00009 -0.00007 1.95067 A11 1.78711 0.00000 -0.00001 0.00002 0.00001 1.78712 A12 1.93018 0.00000 0.00007 -0.00002 0.00005 1.93023 A13 1.85073 0.00000 -0.00006 -0.00001 -0.00007 1.85067 A14 1.86568 0.00000 -0.00004 0.00002 -0.00002 1.86565 A15 2.02939 0.00000 -0.00006 -0.00001 -0.00007 2.02932 A16 1.87003 0.00000 0.00000 0.00003 0.00004 1.87007 A17 1.91985 0.00000 0.00012 0.00000 0.00012 1.91997 A18 1.92059 0.00000 0.00003 -0.00003 0.00001 1.92060 A19 2.06487 0.00000 0.00004 -0.00002 0.00002 2.06488 A20 2.13250 0.00001 0.00004 0.00004 0.00008 2.13258 A21 2.07201 -0.00001 -0.00011 -0.00007 -0.00018 2.07182 A22 1.94175 0.00000 0.00004 0.00001 0.00006 1.94181 A23 1.94422 0.00000 -0.00003 0.00001 -0.00002 1.94420 A24 1.95026 0.00000 0.00002 -0.00003 0.00000 1.95025 A25 1.85089 0.00000 0.00006 0.00003 0.00009 1.85098 A26 1.89518 0.00000 0.00004 0.00003 0.00007 1.89525 A27 1.87743 0.00000 -0.00014 -0.00005 -0.00020 1.87724 A28 1.91780 0.00000 0.00003 0.00000 0.00003 1.91783 A29 1.92768 0.00000 0.00004 -0.00002 0.00002 1.92770 A30 1.93189 0.00000 -0.00001 0.00000 0.00000 1.93189 A31 1.89482 0.00000 0.00002 0.00001 0.00004 1.89485 A32 1.89367 0.00000 -0.00009 0.00003 -0.00007 1.89361 A33 1.89718 0.00000 0.00000 -0.00002 -0.00002 1.89716 A34 1.91862 -0.00001 0.00008 -0.00010 -0.00001 1.91861 A35 1.76843 0.00001 -0.00006 0.00009 0.00003 1.76845 D1 0.96879 0.00000 0.00071 0.00001 0.00071 0.96950 D2 -3.14072 0.00000 0.00043 0.00014 0.00057 -3.14015 D3 -0.98880 0.00000 0.00068 0.00000 0.00068 -0.98813 D4 -1.12251 0.00000 0.00080 0.00001 0.00081 -1.12171 D5 1.05117 0.00000 0.00053 0.00013 0.00066 1.05182 D6 -3.08010 0.00000 0.00077 0.00000 0.00077 -3.07933 D7 3.07997 0.00000 0.00062 0.00005 0.00067 3.08064 D8 -1.02954 0.00000 0.00035 0.00018 0.00052 -1.02901 D9 1.12238 0.00000 0.00059 0.00004 0.00063 1.12301 D10 0.94330 0.00000 0.00057 0.00029 0.00086 0.94416 D11 -1.04764 0.00000 0.00061 0.00025 0.00086 -1.04678 D12 3.08311 0.00000 0.00064 0.00028 0.00092 3.08403 D13 -1.22805 0.00000 0.00074 0.00024 0.00098 -1.22707 D14 3.06420 0.00000 0.00078 0.00020 0.00099 3.06518 D15 0.91176 0.00000 0.00081 0.00023 0.00105 0.91281 D16 2.98880 0.00000 0.00074 0.00022 0.00095 2.98976 D17 0.99787 0.00000 0.00078 0.00017 0.00096 0.99882 D18 -1.15457 0.00000 0.00081 0.00020 0.00102 -1.15356 D19 -1.11916 0.00000 0.00061 -0.00003 0.00058 -1.11857 D20 3.07406 0.00000 0.00054 -0.00003 0.00051 3.07457 D21 0.97206 0.00000 0.00051 0.00001 0.00052 0.97257 D22 1.03623 0.00000 0.00036 0.00009 0.00045 1.03668 D23 -1.05374 0.00000 0.00028 0.00009 0.00037 -1.05337 D24 3.12744 0.00000 0.00025 0.00013 0.00038 3.12782 D25 3.01519 0.00000 0.00029 0.00016 0.00045 3.01563 D26 0.92522 0.00000 0.00022 0.00015 0.00037 0.92559 D27 -1.17679 0.00000 0.00019 0.00019 0.00038 -1.17641 D28 -1.14201 0.00000 0.00002 0.00032 0.00034 -1.14167 D29 3.10032 0.00000 0.00008 0.00028 0.00035 3.10067 D30 1.01950 0.00000 0.00024 0.00017 0.00041 1.01991 D31 -1.52309 0.00001 0.00032 -0.00008 0.00023 -1.52286 D32 1.43829 0.00000 0.00008 -0.00044 -0.00036 1.43794 D33 0.58010 0.00000 0.00029 -0.00010 0.00019 0.58029 D34 -2.74170 0.00000 0.00005 -0.00045 -0.00040 -2.74210 D35 2.63645 0.00000 0.00039 -0.00007 0.00031 2.63676 D36 -0.68535 0.00000 0.00015 -0.00043 -0.00028 -0.68563 D37 0.67302 -0.00001 -0.00203 -0.00154 -0.00357 0.66946 D38 -1.38817 -0.00001 -0.00211 -0.00158 -0.00370 -1.39187 D39 2.79452 -0.00001 -0.00193 -0.00150 -0.00343 2.79109 D40 -2.64948 -0.00001 -0.00225 -0.00189 -0.00414 -2.65362 D41 1.57251 -0.00001 -0.00234 -0.00193 -0.00427 1.56824 D42 -0.52798 -0.00001 -0.00215 -0.00186 -0.00401 -0.53199 D43 1.87874 0.00000 -0.00063 0.00074 0.00011 1.87886 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006623 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-9.655539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545381 -0.822094 -1.931628 2 6 0 1.700941 -1.000192 -0.866818 3 1 0 1.763083 -2.076040 -0.703743 4 1 0 2.652902 -0.562408 -0.568847 5 6 0 0.557035 -0.409227 -0.052758 6 6 0 -0.794027 -0.978941 -0.550940 7 1 0 -0.695148 -2.066340 -0.513670 8 1 0 -0.887825 -0.699365 -1.605058 9 6 0 -2.004299 -0.552448 0.198754 10 1 0 -2.297216 -1.125154 1.069161 11 6 0 -2.682338 0.740506 -0.064762 12 1 0 -2.691074 0.972893 -1.132447 13 1 0 -2.159804 1.573161 0.422738 14 1 0 -3.710098 0.739064 0.299044 15 6 0 0.752911 -0.643578 1.437799 16 1 0 0.726679 -1.712705 1.651801 17 1 0 -0.037673 -0.156641 2.006574 18 1 0 1.712392 -0.249294 1.766095 19 8 0 0.421076 0.994299 -0.330239 20 8 0 1.577257 1.693440 0.123527 21 1 0 2.005299 1.911331 -0.709640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090752 0.000000 3 H 1.768468 1.089910 0.000000 4 H 1.775165 1.089345 1.760982 0.000000 5 C 2.162739 1.523303 2.157915 2.163902 0.000000 6 C 2.720980 2.514974 2.786716 3.472051 1.548588 7 H 2.928947 2.646248 2.465587 3.670735 2.127540 8 H 2.458089 2.708727 3.120082 3.691780 2.140429 9 C 4.148671 3.881330 4.162811 4.720046 2.577635 10 H 4.884889 4.443972 4.531379 5.244371 3.149286 11 C 4.878577 4.783979 5.301226 5.515113 3.437378 12 H 4.669928 4.822180 5.414729 5.588638 3.691368 13 H 5.000868 4.815646 5.474913 5.357802 3.396642 14 H 5.918883 5.802033 6.235872 6.552468 4.432918 15 C 3.465966 2.517378 2.767417 2.764631 1.521529 16 H 3.782119 2.792901 2.598986 3.156706 2.152523 17 H 4.296315 3.462764 3.777914 3.746550 2.158316 18 H 3.745551 2.737920 3.072405 2.536643 2.160708 19 O 2.669793 2.429807 3.371568 2.731542 1.437138 20 O 3.248474 2.872582 3.863662 2.593307 2.343744 21 H 3.029256 2.931604 3.994726 2.560976 2.813175 6 7 8 9 10 6 C 0.000000 7 H 1.092521 0.000000 8 H 1.094589 1.759793 0.000000 9 C 1.486168 2.124451 2.126462 0.000000 10 H 2.214878 2.440862 3.052725 1.082312 0.000000 11 C 2.599728 3.468260 2.768758 1.483546 2.216932 12 H 2.783271 3.688298 2.504300 2.137854 3.066594 13 H 3.053951 4.033366 3.300646 2.143027 2.778065 14 H 3.489625 4.197703 3.695931 2.141917 2.462645 15 C 2.541765 2.815911 3.457471 3.024193 3.109837 16 H 2.775432 2.614558 3.773674 3.303904 3.135065 17 H 2.790900 3.229683 3.749826 2.700461 2.631025 18 H 3.490440 3.780904 4.281165 4.045028 4.162909 19 O 2.327844 3.262991 2.491362 2.924842 3.720149 20 O 3.635864 4.439120 3.845796 4.228145 4.883670 21 H 4.026795 4.811724 3.998459 4.792939 5.558418 11 12 13 14 15 11 C 0.000000 12 H 1.092717 0.000000 13 H 1.097275 1.749619 0.000000 14 H 1.090251 1.772640 1.764775 0.000000 15 C 3.996788 4.591315 3.798446 4.809045 0.000000 16 H 4.537206 5.161929 4.543049 5.246533 1.090649 17 H 3.477004 4.262609 3.162940 4.147849 1.088869 18 H 4.862653 5.411636 4.485516 5.703726 1.088046 19 O 3.125071 3.213950 2.750090 4.186614 2.432841 20 O 4.368945 4.507250 3.750949 5.375664 2.805087 21 H 4.874488 4.807842 4.329517 5.920930 3.564763 16 17 18 19 20 16 H 0.000000 17 H 1.769586 0.000000 18 H 1.768125 1.768939 0.000000 19 O 3.368938 2.644959 2.758375 0.000000 20 O 3.828958 3.094618 2.547647 1.425291 0.000000 21 H 4.510533 3.978450 3.298994 1.869400 0.961699 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 1.600087 -0.865617 -1.863901 2 6 0 1.724092 -1.034077 -0.793395 3 1 0 1.767504 -2.108795 -0.617323 4 1 0 2.673258 -0.605424 -0.474004 5 6 0 0.566270 -0.419505 -0.017379 6 6 0 -0.778082 -0.977091 -0.546475 7 1 0 -0.694663 -2.065206 -0.495021 8 1 0 -0.839303 -0.707850 -1.605666 9 6 0 -2.002657 -0.526811 0.165117 10 1 0 -2.326828 -1.086141 1.033139 11 6 0 -2.656060 0.771857 -0.130579 12 1 0 -2.632512 0.992667 -1.200494 13 1 0 -2.136081 1.602951 0.362284 14 1 0 -3.693316 0.787687 0.204828 15 6 0 0.718182 -0.640085 1.480392 16 1 0 0.671957 -1.706382 1.704868 17 1 0 -0.081149 -0.136776 2.022042 18 1 0 1.673459 -0.254690 1.830762 19 8 0 0.456541 0.982550 -0.313296 20 8 0 1.609031 1.671581 0.164678 21 1 0 2.062549 1.874805 -0.658660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7442438 1.4695157 1.2413235 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 416.6172116096 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 = 416.6038064845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000036 -0.000090 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794833860 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000000518 -0.000001025 -0.000006464 2 6 -0.000028308 0.000017955 -0.000018660 3 1 0.000013836 -0.000016801 0.000005475 4 1 0.000016686 -0.000001323 0.000013152 5 6 -0.000034647 -0.000077883 0.000015167 6 6 0.000061982 0.000018962 -0.000012204 7 1 -0.000001982 -0.000008744 0.000005499 8 1 -0.000003366 0.000007397 -0.000005958 9 6 -0.000020754 -0.000002079 -0.000000534 10 1 0.000007577 -0.000002217 0.000018925 11 6 0.000007392 0.000009868 0.000002462 12 1 0.000003629 0.000002765 -0.000009343 13 1 0.000000824 0.000003426 0.000007330 14 1 -0.000013621 -0.000008055 0.000000013 15 6 0.000015971 -0.000012393 -0.000003918 16 1 -0.000006125 -0.000009177 -0.000000503 17 1 -0.000012955 0.000008194 0.000006752 18 1 0.000001907 0.000008470 -0.000001425 19 8 0.000024591 0.000083846 -0.000007659 20 8 -0.000051560 -0.000033416 0.000035039 21 1 0.000019440 0.000012229 -0.000043148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083846 RMS 0.000022523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064651 RMS 0.000011896 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= -1.50D-07 DEPred=-9.66D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.03D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00130 0.00344 0.00363 0.00439 Eigenvalues --- 0.00746 0.00945 0.01167 0.04203 0.04600 Eigenvalues --- 0.05515 0.05562 0.05592 0.05668 0.05882 Eigenvalues --- 0.06660 0.07086 0.07202 0.07391 0.10031 Eigenvalues --- 0.13269 0.15718 0.15856 0.15986 0.15993 Eigenvalues --- 0.16000 0.16001 0.16018 0.16026 0.16071 Eigenvalues --- 0.16199 0.16208 0.16442 0.17258 0.21959 Eigenvalues --- 0.23608 0.26564 0.28909 0.29481 0.31125 Eigenvalues --- 0.33136 0.33419 0.33674 0.33699 0.33797 Eigenvalues --- 0.34000 0.34046 0.34140 0.34254 0.34370 Eigenvalues --- 0.34427 0.34567 0.34908 0.35110 0.44268 Eigenvalues --- 0.44694 0.56367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.16430211D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43961 -0.19924 -0.47721 0.18013 0.05671 Iteration 1 RMS(Cart)= 0.00078337 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06122 0.00001 0.00005 -0.00003 0.00002 2.06125 R2 2.05963 0.00002 0.00003 0.00001 0.00004 2.05967 R3 2.05856 0.00002 0.00004 -0.00001 0.00003 2.05860 R4 2.87863 0.00001 0.00008 -0.00004 0.00004 2.87867 R5 2.92641 -0.00005 0.00007 -0.00012 -0.00005 2.92636 R6 2.87527 0.00000 0.00006 -0.00003 0.00003 2.87530 R7 2.71580 0.00006 -0.00009 0.00012 0.00002 2.71582 R8 2.06457 0.00001 0.00003 0.00000 0.00002 2.06459 R9 2.06847 0.00001 0.00003 -0.00002 0.00001 2.06848 R10 2.80845 0.00002 0.00000 0.00002 0.00002 2.80847 R11 2.04527 0.00001 0.00004 0.00000 0.00004 2.04532 R12 2.80350 0.00001 0.00003 -0.00001 0.00003 2.80352 R13 2.06494 0.00001 0.00000 -0.00002 -0.00002 2.06491 R14 2.07355 0.00001 0.00005 -0.00001 0.00004 2.07358 R15 2.06028 0.00001 0.00006 0.00000 0.00006 2.06034 R16 2.06103 0.00001 0.00003 -0.00001 0.00002 2.06105 R17 2.05766 0.00002 0.00004 -0.00001 0.00004 2.05770 R18 2.05611 0.00000 0.00004 -0.00002 0.00002 2.05613 R19 2.69341 -0.00004 -0.00001 -0.00006 -0.00007 2.69334 R20 1.81735 0.00005 0.00009 -0.00002 0.00007 1.81742 A1 1.89164 0.00000 -0.00002 0.00001 0.00000 1.89164 A2 1.90291 0.00000 0.00000 0.00003 0.00002 1.90293 A3 1.92971 0.00000 0.00001 0.00001 0.00002 1.92973 A4 1.88172 -0.00001 -0.00002 -0.00005 -0.00007 1.88166 A5 1.92389 0.00001 0.00001 0.00002 0.00002 1.92391 A6 1.93280 0.00000 0.00002 -0.00002 0.00000 1.93280 A7 1.91826 0.00000 -0.00003 0.00001 -0.00002 1.91823 A8 1.94669 0.00000 0.00000 -0.00001 -0.00001 1.94667 A9 1.92489 0.00000 0.00006 0.00001 0.00007 1.92495 A10 1.95067 0.00000 -0.00004 0.00001 -0.00003 1.95064 A11 1.78712 0.00000 -0.00002 0.00001 -0.00001 1.78710 A12 1.93023 0.00000 0.00004 -0.00002 0.00002 1.93025 A13 1.85067 0.00000 -0.00007 0.00006 -0.00001 1.85065 A14 1.86565 0.00000 0.00001 0.00002 0.00003 1.86569 A15 2.02932 -0.00001 -0.00005 -0.00005 -0.00009 2.02923 A16 1.87007 0.00000 0.00005 0.00002 0.00007 1.87014 A17 1.91997 0.00000 0.00004 -0.00003 0.00001 1.91998 A18 1.92060 0.00000 0.00002 -0.00001 0.00001 1.92061 A19 2.06488 -0.00001 0.00000 -0.00003 -0.00004 2.06484 A20 2.13258 0.00001 0.00003 0.00001 0.00004 2.13262 A21 2.07182 0.00000 -0.00008 -0.00003 -0.00011 2.07171 A22 1.94181 0.00000 0.00002 0.00000 0.00002 1.94183 A23 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A24 1.95025 -0.00001 -0.00002 -0.00002 -0.00004 1.95021 A25 1.85098 0.00000 0.00005 0.00002 0.00007 1.85105 A26 1.89525 0.00000 0.00002 0.00002 0.00004 1.89529 A27 1.87724 0.00000 -0.00007 -0.00001 -0.00008 1.87716 A28 1.91783 0.00000 0.00002 0.00000 0.00002 1.91785 A29 1.92770 0.00000 -0.00001 -0.00001 -0.00002 1.92768 A30 1.93189 -0.00001 -0.00001 -0.00002 -0.00003 1.93186 A31 1.89485 0.00000 0.00002 0.00000 0.00002 1.89487 A32 1.89361 0.00001 0.00000 0.00004 0.00004 1.89365 A33 1.89716 0.00000 -0.00002 0.00000 -0.00002 1.89714 A34 1.91861 -0.00001 0.00000 0.00001 0.00002 1.91862 A35 1.76845 0.00000 0.00001 0.00000 0.00000 1.76846 D1 0.96950 0.00000 0.00036 -0.00010 0.00026 0.96976 D2 -3.14015 0.00000 0.00028 -0.00009 0.00019 -3.13996 D3 -0.98813 0.00000 0.00037 -0.00012 0.00025 -0.98788 D4 -1.12171 -0.00001 0.00037 -0.00013 0.00023 -1.12147 D5 1.05182 -0.00001 0.00029 -0.00012 0.00017 1.05199 D6 -3.07933 0.00000 0.00038 -0.00015 0.00022 -3.07911 D7 3.08064 0.00000 0.00038 -0.00007 0.00030 3.08094 D8 -1.02901 0.00000 0.00030 -0.00006 0.00024 -1.02878 D9 1.12301 0.00001 0.00039 -0.00009 0.00029 1.12331 D10 0.94416 0.00000 0.00027 -0.00004 0.00022 0.94438 D11 -1.04678 0.00000 0.00023 -0.00010 0.00013 -1.04664 D12 3.08403 0.00000 0.00023 -0.00007 0.00016 3.08419 D13 -1.22707 0.00000 0.00032 -0.00004 0.00028 -1.22679 D14 3.06518 0.00000 0.00029 -0.00010 0.00019 3.06537 D15 0.91281 0.00000 0.00028 -0.00007 0.00021 0.91302 D16 2.98976 0.00000 0.00031 -0.00002 0.00028 2.99004 D17 0.99882 0.00000 0.00027 -0.00008 0.00019 0.99901 D18 -1.15356 -0.00001 0.00027 -0.00005 0.00022 -1.15334 D19 -1.11857 0.00000 0.00031 -0.00007 0.00024 -1.11833 D20 3.07457 0.00000 0.00028 -0.00006 0.00021 3.07478 D21 0.97257 0.00000 0.00032 -0.00004 0.00028 0.97285 D22 1.03668 0.00000 0.00024 -0.00006 0.00018 1.03685 D23 -1.05337 0.00000 0.00020 -0.00005 0.00015 -1.05321 D24 3.12782 0.00000 0.00024 -0.00002 0.00022 3.12804 D25 3.01563 0.00000 0.00021 -0.00006 0.00015 3.01578 D26 0.92559 0.00000 0.00018 -0.00005 0.00013 0.92572 D27 -1.17641 0.00000 0.00022 -0.00003 0.00019 -1.17621 D28 -1.14167 0.00000 0.00017 -0.00017 0.00000 -1.14166 D29 3.10067 0.00000 0.00020 -0.00019 0.00001 3.10068 D30 1.01991 0.00000 0.00023 -0.00019 0.00004 1.01995 D31 -1.52286 0.00001 0.00059 0.00006 0.00065 -1.52221 D32 1.43794 0.00000 0.00024 -0.00032 -0.00008 1.43786 D33 0.58029 0.00000 0.00049 0.00008 0.00057 0.58086 D34 -2.74210 0.00000 0.00014 -0.00029 -0.00016 -2.74226 D35 2.63676 0.00000 0.00059 0.00008 0.00067 2.63743 D36 -0.68563 0.00000 0.00024 -0.00030 -0.00006 -0.68568 D37 0.66946 0.00000 -0.00152 -0.00077 -0.00229 0.66717 D38 -1.39187 0.00000 -0.00159 -0.00080 -0.00239 -1.39426 D39 2.79109 0.00000 -0.00149 -0.00077 -0.00225 2.78884 D40 -2.65362 0.00000 -0.00187 -0.00115 -0.00301 -2.65664 D41 1.56824 -0.00001 -0.00194 -0.00117 -0.00311 1.56512 D42 -0.53199 -0.00001 -0.00183 -0.00114 -0.00298 -0.53497 D43 1.87886 0.00000 0.00020 -0.00024 -0.00004 1.87882 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003891 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-4.193882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545356 -0.822025 -1.931743 2 6 0 1.700863 -1.000264 -0.866936 3 1 0 1.762934 -2.076157 -0.703989 4 1 0 2.652884 -0.562637 -0.568859 5 6 0 0.556986 -0.409281 -0.052809 6 6 0 -0.794056 -0.979091 -0.550854 7 1 0 -0.695183 -2.066493 -0.513295 8 1 0 -0.887909 -0.699722 -1.605028 9 6 0 -2.004254 -0.552370 0.198855 10 1 0 -2.296754 -1.124547 1.069779 11 6 0 -2.682236 0.740606 -0.064777 12 1 0 -2.689015 0.973990 -1.132247 13 1 0 -2.160969 1.572990 0.424581 14 1 0 -3.710705 0.738446 0.297115 15 6 0 0.752972 -0.643616 1.437754 16 1 0 0.727007 -1.712758 1.651763 17 1 0 -0.037718 -0.156843 2.006560 18 1 0 1.712369 -0.249056 1.765999 19 8 0 0.420882 0.994239 -0.330306 20 8 0 1.577011 1.693485 0.123313 21 1 0 2.004985 1.911374 -0.709935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090764 0.000000 3 H 1.768493 1.089931 0.000000 4 H 1.775205 1.089363 1.760969 0.000000 5 C 2.162782 1.523325 2.157967 2.163934 0.000000 6 C 2.721097 2.514951 2.786612 3.472053 1.548564 7 H 2.929284 2.646307 2.465522 3.670725 2.127516 8 H 2.458145 2.708662 3.119842 3.691836 2.140435 9 C 4.148721 3.881290 4.162783 4.720002 2.577549 10 H 4.884921 4.443788 4.531322 5.244024 3.148911 11 C 4.878514 4.783894 5.301159 5.515074 3.437287 12 H 4.668486 4.820695 5.413562 5.586995 3.689872 13 H 5.002519 4.816991 5.476035 5.359198 3.397732 14 H 5.918534 5.801999 6.235778 6.552709 4.433161 15 C 3.466007 2.517397 2.767537 2.764546 1.521545 16 H 3.782144 2.792828 2.598995 3.156413 2.152562 17 H 4.296372 3.462802 3.777987 3.746570 2.158332 18 H 3.745595 2.738027 3.072734 2.536624 2.160704 19 O 2.669804 2.429891 3.371658 2.731777 1.437149 20 O 3.248391 2.872668 3.863832 2.593587 2.343735 21 H 3.029115 2.931685 3.994875 2.561329 2.813175 6 7 8 9 10 6 C 0.000000 7 H 1.092533 0.000000 8 H 1.094594 1.759854 0.000000 9 C 1.486181 2.124475 2.126483 0.000000 10 H 2.214884 2.440987 3.052853 1.082336 0.000000 11 C 2.599779 3.468336 2.768849 1.483560 2.216892 12 H 2.782699 3.688225 2.503760 2.137874 3.067026 13 H 3.055003 4.034102 3.302304 2.143051 2.776945 14 H 3.489388 4.197359 3.695220 2.141924 2.463131 15 C 2.541732 2.815728 3.457479 3.024152 3.109265 16 H 2.775505 2.614427 3.773710 3.304123 3.134936 17 H 2.790790 3.229348 3.749814 2.700278 2.630067 18 H 3.490405 3.780815 4.281164 4.044901 4.162244 19 O 2.327821 3.263000 2.491456 2.924602 3.719548 20 O 3.635812 4.439095 3.845833 4.227887 4.882945 21 H 4.026751 4.811755 3.998480 4.792695 5.557800 11 12 13 14 15 11 C 0.000000 12 H 1.092706 0.000000 13 H 1.097294 1.749671 0.000000 14 H 1.090284 1.772683 1.764764 0.000000 15 C 3.996789 4.590080 3.798804 4.809945 0.000000 16 H 4.537449 5.161254 4.543404 5.247549 1.090660 17 H 3.476971 4.261487 3.162780 4.149046 1.088889 18 H 4.862482 5.409978 4.485756 5.704605 1.088055 19 O 3.124768 3.211695 2.751502 4.186777 2.432876 20 O 4.368585 4.504785 3.752036 5.376081 2.805145 21 H 4.874111 4.805275 4.330912 5.921065 3.564838 16 17 18 19 20 16 H 0.000000 17 H 1.769620 0.000000 18 H 1.768166 1.768948 0.000000 19 O 3.368997 2.645041 2.758300 0.000000 20 O 3.828990 3.094783 2.547589 1.425254 0.000000 21 H 4.510562 3.978630 3.298989 1.869394 0.961737 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 1.600298 -0.865230 -1.863962 2 6 0 1.724205 -1.033905 -0.793466 3 1 0 1.767646 -2.108678 -0.617607 4 1 0 2.673366 -0.605339 -0.473877 5 6 0 0.566307 -0.419490 -0.017397 6 6 0 -0.777947 -0.977261 -0.546476 7 1 0 -0.694435 -2.065372 -0.494815 8 1 0 -0.839191 -0.708147 -1.605703 9 6 0 -2.002528 -0.526931 0.165098 10 1 0 -2.326283 -1.085833 1.033581 11 6 0 -2.655983 0.771716 -0.130645 12 1 0 -2.630433 0.993587 -1.200283 13 1 0 -2.137434 1.602588 0.364140 14 1 0 -3.693925 0.786688 0.202779 15 6 0 0.718267 -0.640160 1.480372 16 1 0 0.672400 -1.706498 1.704776 17 1 0 -0.081254 -0.137135 2.022048 18 1 0 1.673407 -0.254424 1.830771 19 8 0 0.456312 0.982574 -0.313229 20 8 0 1.608660 1.671784 0.164716 21 1 0 2.062138 1.875116 -0.658662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7440609 1.4696488 1.2413891 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 416.6192060066 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 = 416.6058003111 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000013 -0.000052 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794833935 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000000442 -0.000001346 0.000002297 2 6 -0.000016552 0.000022623 -0.000011792 3 1 0.000006837 -0.000003629 0.000004374 4 1 0.000007185 -0.000000661 0.000005924 5 6 -0.000027047 -0.000086930 0.000015279 6 6 0.000048839 0.000017025 -0.000006085 7 1 -0.000004923 -0.000001559 0.000000080 8 1 -0.000004137 0.000001697 0.000000148 9 6 -0.000020249 0.000000504 0.000000227 10 1 0.000005923 -0.000000137 0.000006188 11 6 0.000003378 0.000007394 0.000003235 12 1 0.000001688 0.000000078 -0.000000973 13 1 -0.000000893 -0.000002492 0.000001336 14 1 -0.000003270 -0.000004760 -0.000001437 15 6 0.000013513 0.000001725 -0.000002805 16 1 -0.000004885 -0.000000903 -0.000002832 17 1 -0.000002369 0.000001516 0.000001564 18 1 -0.000002731 0.000002011 -0.000001421 19 8 0.000012599 0.000060473 -0.000009848 20 8 -0.000018294 -0.000016763 0.000005326 21 1 0.000004945 0.000004133 -0.000008784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086930 RMS 0.000016862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049122 RMS 0.000007191 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= -7.49D-08 DEPred=-4.19D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.80D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00129 0.00344 0.00362 0.00397 Eigenvalues --- 0.00751 0.00944 0.01169 0.04167 0.04812 Eigenvalues --- 0.05521 0.05551 0.05592 0.05642 0.05676 Eigenvalues --- 0.06698 0.07083 0.07233 0.07430 0.10096 Eigenvalues --- 0.13275 0.15655 0.15844 0.15934 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16024 0.16072 Eigenvalues --- 0.16203 0.16228 0.16368 0.17273 0.21968 Eigenvalues --- 0.23633 0.26841 0.28040 0.29380 0.31366 Eigenvalues --- 0.33033 0.33449 0.33579 0.33696 0.33808 Eigenvalues --- 0.33924 0.34018 0.34046 0.34199 0.34281 Eigenvalues --- 0.34413 0.34795 0.34981 0.35096 0.39514 Eigenvalues --- 0.43766 0.54812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.82937993D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.72899 -0.63450 -0.65148 0.60115 -0.04417 Iteration 1 RMS(Cart)= 0.00049639 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06125 0.00000 0.00001 -0.00001 0.00000 2.06124 R2 2.05967 0.00001 0.00004 -0.00002 0.00002 2.05970 R3 2.05860 0.00001 0.00005 -0.00002 0.00003 2.05862 R4 2.87867 -0.00001 0.00001 -0.00003 -0.00002 2.87865 R5 2.92636 -0.00003 -0.00010 -0.00004 -0.00013 2.92623 R6 2.87530 -0.00001 0.00001 -0.00001 0.00000 2.87530 R7 2.71582 0.00005 0.00009 0.00006 0.00015 2.71597 R8 2.06459 0.00000 0.00002 -0.00001 0.00001 2.06460 R9 2.06848 0.00000 0.00001 -0.00001 0.00000 2.06848 R10 2.80847 0.00002 0.00005 0.00001 0.00006 2.80853 R11 2.04532 0.00000 0.00004 -0.00001 0.00003 2.04534 R12 2.80352 0.00000 0.00002 -0.00002 0.00001 2.80353 R13 2.06491 0.00000 0.00000 -0.00002 -0.00002 2.06490 R14 2.07358 0.00000 0.00002 -0.00001 0.00001 2.07360 R15 2.06034 0.00000 0.00004 -0.00001 0.00003 2.06037 R16 2.06105 0.00000 0.00002 -0.00001 0.00000 2.06105 R17 2.05770 0.00000 0.00003 -0.00001 0.00002 2.05772 R18 2.05613 0.00000 0.00001 -0.00002 0.00000 2.05613 R19 2.69334 -0.00002 -0.00010 0.00003 -0.00007 2.69327 R20 1.81742 0.00001 0.00007 -0.00004 0.00004 1.81746 A1 1.89164 0.00000 0.00001 0.00000 0.00002 1.89166 A2 1.90293 0.00000 0.00004 -0.00001 0.00003 1.90296 A3 1.92973 0.00000 0.00003 0.00001 0.00004 1.92977 A4 1.88166 0.00000 -0.00011 0.00002 -0.00009 1.88157 A5 1.92391 0.00000 0.00002 -0.00002 0.00001 1.92392 A6 1.93280 0.00000 0.00000 -0.00001 -0.00002 1.93278 A7 1.91823 0.00000 0.00003 0.00003 0.00006 1.91829 A8 1.94667 0.00000 -0.00003 0.00004 0.00001 1.94668 A9 1.92495 -0.00001 -0.00003 -0.00005 -0.00008 1.92487 A10 1.95064 0.00000 0.00005 0.00003 0.00008 1.95072 A11 1.78710 0.00000 0.00000 -0.00003 -0.00004 1.78707 A12 1.93025 0.00000 -0.00002 -0.00002 -0.00003 1.93021 A13 1.85065 0.00000 0.00002 0.00002 0.00004 1.85069 A14 1.86569 0.00000 0.00004 0.00002 0.00006 1.86574 A15 2.02923 0.00000 -0.00006 0.00001 -0.00005 2.02918 A16 1.87014 0.00000 0.00006 -0.00003 0.00003 1.87017 A17 1.91998 0.00000 -0.00003 -0.00001 -0.00004 1.91994 A18 1.92061 0.00000 -0.00001 -0.00001 -0.00003 1.92058 A19 2.06484 0.00000 -0.00004 -0.00001 -0.00006 2.06479 A20 2.13262 0.00000 0.00001 0.00001 0.00002 2.13264 A21 2.07171 0.00000 -0.00005 -0.00002 -0.00007 2.07164 A22 1.94183 0.00000 0.00000 0.00000 0.00000 1.94183 A23 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A24 1.95021 0.00000 -0.00004 0.00000 -0.00004 1.95017 A25 1.85105 0.00000 0.00004 0.00001 0.00005 1.85110 A26 1.89529 0.00000 0.00002 0.00001 0.00002 1.89531 A27 1.87716 0.00000 -0.00001 -0.00001 -0.00003 1.87713 A28 1.91785 0.00000 0.00001 -0.00002 -0.00001 1.91784 A29 1.92768 0.00000 -0.00003 0.00003 0.00000 1.92768 A30 1.93186 0.00000 -0.00003 0.00001 -0.00002 1.93184 A31 1.89487 0.00000 0.00001 -0.00001 0.00000 1.89486 A32 1.89365 0.00000 0.00006 -0.00001 0.00006 1.89370 A33 1.89714 0.00000 -0.00002 0.00000 -0.00002 1.89712 A34 1.91862 -0.00001 -0.00002 0.00000 -0.00002 1.91860 A35 1.76846 0.00000 0.00004 -0.00002 0.00002 1.76848 D1 0.96976 0.00000 -0.00004 -0.00019 -0.00023 0.96953 D2 -3.13996 0.00000 0.00002 -0.00010 -0.00008 -3.14004 D3 -0.98788 0.00000 -0.00004 -0.00014 -0.00018 -0.98806 D4 -1.12147 -0.00001 -0.00009 -0.00019 -0.00029 -1.12176 D5 1.05199 0.00000 -0.00003 -0.00011 -0.00014 1.05186 D6 -3.07911 0.00000 -0.00009 -0.00014 -0.00023 -3.07934 D7 3.08094 0.00000 0.00002 -0.00020 -0.00017 3.08077 D8 -1.02878 0.00000 0.00009 -0.00011 -0.00002 -1.02880 D9 1.12331 0.00000 0.00003 -0.00015 -0.00012 1.12319 D10 0.94438 0.00000 0.00013 -0.00006 0.00007 0.94446 D11 -1.04664 0.00000 0.00004 -0.00004 0.00000 -1.04664 D12 3.08419 0.00000 0.00007 -0.00005 0.00002 3.08421 D13 -1.22679 0.00000 0.00011 -0.00015 -0.00004 -1.22682 D14 3.06537 0.00000 0.00002 -0.00013 -0.00011 3.06526 D15 0.91302 0.00000 0.00005 -0.00014 -0.00009 0.91293 D16 2.99004 0.00000 0.00011 -0.00013 -0.00001 2.99003 D17 0.99901 0.00000 0.00002 -0.00011 -0.00008 0.99893 D18 -1.15334 0.00000 0.00005 -0.00011 -0.00006 -1.15340 D19 -1.11833 -0.00001 -0.00004 -0.00019 -0.00023 -1.11857 D20 3.07478 -0.00001 -0.00004 -0.00018 -0.00022 3.07457 D21 0.97285 0.00000 0.00003 -0.00021 -0.00018 0.97267 D22 1.03685 0.00000 0.00001 -0.00010 -0.00009 1.03676 D23 -1.05321 0.00000 0.00002 -0.00009 -0.00008 -1.05329 D24 3.12804 0.00000 0.00008 -0.00012 -0.00004 3.12800 D25 3.01578 0.00000 0.00003 -0.00014 -0.00011 3.01567 D26 0.92572 0.00000 0.00003 -0.00013 -0.00010 0.92562 D27 -1.17621 0.00000 0.00010 -0.00015 -0.00006 -1.17627 D28 -1.14166 0.00000 0.00002 0.00004 0.00006 -1.14160 D29 3.10068 0.00000 0.00000 0.00005 0.00005 3.10072 D30 1.01995 0.00000 -0.00005 0.00004 -0.00001 1.01994 D31 -1.52221 0.00000 0.00057 0.00010 0.00066 -1.52154 D32 1.43786 0.00000 0.00003 -0.00002 0.00000 1.43786 D33 0.58086 0.00000 0.00052 0.00013 0.00065 0.58151 D34 -2.74226 0.00000 -0.00001 0.00000 -0.00001 -2.74227 D35 2.63743 0.00000 0.00057 0.00007 0.00064 2.63808 D36 -0.68568 0.00000 0.00003 -0.00005 -0.00002 -0.68570 D37 0.66717 0.00000 -0.00104 -0.00035 -0.00138 0.66578 D38 -1.39426 0.00000 -0.00109 -0.00036 -0.00145 -1.39570 D39 2.78884 0.00000 -0.00105 -0.00033 -0.00138 2.78746 D40 -2.65664 0.00000 -0.00158 -0.00047 -0.00205 -2.65868 D41 1.56512 0.00000 -0.00163 -0.00048 -0.00211 1.56301 D42 -0.53497 0.00000 -0.00159 -0.00046 -0.00204 -0.53701 D43 1.87882 0.00000 0.00029 -0.00012 0.00017 1.87899 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002435 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.121222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545300 -0.822250 -1.931791 2 6 0 1.700844 -1.000307 -0.866960 3 1 0 1.763127 -2.076174 -0.703840 4 1 0 2.652823 -0.562524 -0.568925 5 6 0 0.556920 -0.409398 -0.052859 6 6 0 -0.794067 -0.979146 -0.550905 7 1 0 -0.695271 -2.066561 -0.513335 8 1 0 -0.887973 -0.699758 -1.605068 9 6 0 -2.004246 -0.552375 0.198863 10 1 0 -2.296345 -1.124228 1.070152 11 6 0 -2.682200 0.740634 -0.064705 12 1 0 -2.687786 0.974725 -1.132017 13 1 0 -2.161712 1.572797 0.425870 14 1 0 -3.711101 0.737977 0.296009 15 6 0 0.752942 -0.643610 1.437716 16 1 0 0.726857 -1.712732 1.651820 17 1 0 -0.037682 -0.156693 2.006510 18 1 0 1.712381 -0.249082 1.765876 19 8 0 0.420823 0.994190 -0.330437 20 8 0 1.576954 1.693396 0.123122 21 1 0 2.004862 1.911391 -0.710153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090763 0.000000 3 H 1.768513 1.089944 0.000000 4 H 1.775237 1.089377 1.760936 0.000000 5 C 2.162806 1.523317 2.157974 2.163927 0.000000 6 C 2.721048 2.514939 2.786773 3.472023 1.548493 7 H 2.929247 2.646378 2.465787 3.670824 2.127489 8 H 2.458164 2.708708 3.120106 3.691836 2.140415 9 C 4.148711 3.881277 4.162924 4.719946 2.577476 10 H 4.884782 4.443565 4.531286 5.243695 3.148532 11 C 4.878563 4.783885 5.301305 5.514973 3.437239 12 H 4.667738 4.819862 5.413127 5.585902 3.688969 13 H 5.003674 4.817842 5.476823 5.359940 3.398417 14 H 5.918375 5.802006 6.235889 6.552781 4.433304 15 C 3.466024 2.517396 2.767485 2.764548 1.521543 16 H 3.782206 2.792929 2.599054 3.156586 2.152554 17 H 4.296395 3.462799 3.778004 3.746515 2.158335 18 H 3.745555 2.737937 3.072513 2.536528 2.160692 19 O 2.669876 2.429881 3.371697 2.731676 1.437230 20 O 3.248407 2.872568 3.863701 2.593376 2.343754 21 H 3.029256 2.931723 3.994890 2.561260 2.813296 6 7 8 9 10 6 C 0.000000 7 H 1.092540 0.000000 8 H 1.094593 1.759875 0.000000 9 C 1.486210 2.124476 2.126489 0.000000 10 H 2.214885 2.441077 3.052947 1.082350 0.000000 11 C 2.599823 3.468357 2.768881 1.483564 2.216866 12 H 2.782350 3.688129 2.503397 2.137873 3.067307 13 H 3.055643 4.034536 3.303275 2.143055 2.776179 14 H 3.489250 4.197106 3.694757 2.141915 2.463461 15 C 2.541739 2.815797 3.457497 3.024098 3.108737 16 H 2.775493 2.614487 3.773740 3.304003 3.134393 17 H 2.790864 3.229495 3.749854 2.700283 2.629534 18 H 3.490380 3.780849 4.281146 4.044852 4.161705 19 O 2.327792 3.263022 2.491403 2.924548 3.719186 20 O 3.635731 4.439072 3.845737 4.227792 4.882450 21 H 4.026731 4.811814 3.998433 4.792640 5.557414 11 12 13 14 15 11 C 0.000000 12 H 1.092696 0.000000 13 H 1.097300 1.749701 0.000000 14 H 1.090302 1.772704 1.764765 0.000000 15 C 3.996699 4.589242 3.798882 4.810402 0.000000 16 H 4.537305 5.160616 4.543290 5.247825 1.090662 17 H 3.476867 4.260693 3.162446 4.149730 1.088899 18 H 4.862397 5.408969 4.485917 5.705169 1.088055 19 O 3.124685 3.210352 2.752503 4.186990 2.432911 20 O 4.368458 4.503318 3.752842 5.376453 2.805129 21 H 4.873995 4.803775 4.331920 5.921275 3.564923 16 17 18 19 20 16 H 0.000000 17 H 1.769628 0.000000 18 H 1.768202 1.768942 0.000000 19 O 3.369039 2.645010 2.758328 0.000000 20 O 3.829007 3.094677 2.547587 1.425217 0.000000 21 H 4.510708 3.978594 3.299077 1.869391 0.961756 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 1.600396 -0.865260 -1.863928 2 6 0 1.724292 -1.033801 -0.793411 3 1 0 1.767978 -2.108556 -0.617425 4 1 0 2.673378 -0.605055 -0.473795 5 6 0 0.566278 -0.419552 -0.017398 6 6 0 -0.777867 -0.977293 -0.546576 7 1 0 -0.694388 -2.065416 -0.494957 8 1 0 -0.839119 -0.708110 -1.605784 9 6 0 -2.002488 -0.527004 0.165015 10 1 0 -2.325868 -1.085642 1.033825 11 6 0 -2.655958 0.771662 -0.130632 12 1 0 -2.629164 0.994282 -1.200074 13 1 0 -2.138286 1.602334 0.365419 14 1 0 -3.694324 0.786067 0.201554 15 6 0 0.718206 -0.640167 1.480380 16 1 0 0.672253 -1.706497 1.704818 17 1 0 -0.081296 -0.137063 2.022028 18 1 0 1.673354 -0.254439 1.830765 19 8 0 0.456247 0.982589 -0.313246 20 8 0 1.608542 1.671787 0.164736 21 1 0 2.061991 1.875287 -0.658639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7440692 1.4696939 1.2414283 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 416.6211540484 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 = 416.6077479437 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000017 -0.000019 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794833969 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000000025 -0.000000098 0.000003960 2 6 -0.000002151 0.000006784 -0.000000955 3 1 0.000000929 0.000001535 0.000000222 4 1 -0.000002198 0.000000215 0.000000027 5 6 -0.000004734 -0.000036833 0.000003824 6 6 0.000014783 0.000006177 0.000000639 7 1 -0.000002823 0.000000578 -0.000002560 8 1 -0.000000996 -0.000000712 0.000001973 9 6 -0.000006992 0.000000320 0.000000426 10 1 0.000002060 0.000000286 -0.000001075 11 6 -0.000000363 0.000001441 0.000000665 12 1 0.000000341 -0.000000352 0.000002759 13 1 -0.000001163 -0.000002754 -0.000000432 14 1 0.000001870 -0.000000792 -0.000000929 15 6 0.000003234 0.000005193 -0.000003224 16 1 -0.000001338 0.000000850 -0.000001333 17 1 0.000001985 -0.000002158 -0.000001944 18 1 -0.000002089 -0.000001906 -0.000000589 19 8 0.000000563 0.000023363 -0.000004706 20 8 0.000003003 0.000000572 -0.000005153 21 1 -0.000003947 -0.000001711 0.000008406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036833 RMS 0.000006414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021819 RMS 0.000003037 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= -3.48D-08 DEPred=-2.12D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.54D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00128 0.00313 0.00345 0.00390 Eigenvalues --- 0.00749 0.00942 0.01176 0.04070 0.04561 Eigenvalues --- 0.05516 0.05563 0.05594 0.05664 0.05674 Eigenvalues --- 0.06723 0.07082 0.07200 0.07333 0.09842 Eigenvalues --- 0.13259 0.15618 0.15877 0.15935 0.15993 Eigenvalues --- 0.15998 0.16003 0.16013 0.16029 0.16102 Eigenvalues --- 0.16212 0.16266 0.16391 0.17277 0.21973 Eigenvalues --- 0.23342 0.25996 0.27152 0.29362 0.30566 Eigenvalues --- 0.32521 0.33279 0.33539 0.33698 0.33779 Eigenvalues --- 0.33820 0.34013 0.34050 0.34177 0.34287 Eigenvalues --- 0.34414 0.34624 0.34915 0.35096 0.37420 Eigenvalues --- 0.43918 0.59039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.78143126D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58399 -0.79597 0.04186 0.35046 -0.18035 Iteration 1 RMS(Cart)= 0.00020187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 0.00000 -0.00001 0.00000 -0.00001 2.06123 R2 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87865 -0.00001 -0.00002 -0.00001 -0.00003 2.87862 R5 2.92623 -0.00001 -0.00008 0.00001 -0.00006 2.92616 R6 2.87530 -0.00001 -0.00001 -0.00002 -0.00003 2.87527 R7 2.71597 0.00002 0.00010 0.00001 0.00011 2.71608 R8 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R9 2.06848 0.00000 -0.00001 0.00000 -0.00001 2.06847 R10 2.80853 0.00000 0.00003 0.00000 0.00002 2.80855 R11 2.04534 0.00000 0.00000 0.00000 0.00000 2.04535 R12 2.80353 0.00000 0.00000 0.00000 0.00000 2.80352 R13 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06489 R14 2.07360 0.00000 -0.00001 0.00000 -0.00001 2.07359 R15 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R16 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R17 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 R18 2.05613 0.00000 -0.00001 0.00000 -0.00001 2.05612 R19 2.69327 0.00000 -0.00001 0.00000 -0.00001 2.69326 R20 1.81746 -0.00001 0.00000 -0.00001 -0.00001 1.81744 A1 1.89166 0.00000 0.00001 0.00000 0.00001 1.89166 A2 1.90296 0.00000 0.00001 0.00000 0.00001 1.90298 A3 1.92977 0.00000 0.00002 -0.00001 0.00001 1.92978 A4 1.88157 0.00000 -0.00003 0.00001 -0.00002 1.88155 A5 1.92392 0.00000 0.00000 0.00001 0.00001 1.92392 A6 1.93278 0.00000 -0.00002 0.00000 -0.00002 1.93276 A7 1.91829 0.00000 0.00003 0.00001 0.00004 1.91834 A8 1.94668 0.00000 0.00002 -0.00002 0.00000 1.94668 A9 1.92487 0.00000 -0.00005 0.00001 -0.00004 1.92483 A10 1.95072 0.00000 0.00004 0.00000 0.00004 1.95076 A11 1.78707 0.00000 -0.00002 0.00001 -0.00001 1.78706 A12 1.93021 0.00000 -0.00002 -0.00002 -0.00004 1.93017 A13 1.85069 0.00000 0.00003 0.00001 0.00004 1.85073 A14 1.86574 0.00000 0.00002 -0.00001 0.00002 1.86576 A15 2.02918 0.00000 0.00000 0.00001 0.00001 2.02919 A16 1.87017 0.00000 -0.00001 -0.00001 -0.00002 1.87015 A17 1.91994 0.00000 -0.00003 0.00000 -0.00003 1.91991 A18 1.92058 0.00000 -0.00001 0.00000 -0.00001 1.92057 A19 2.06479 0.00000 -0.00002 0.00000 -0.00002 2.06476 A20 2.13264 0.00000 0.00000 0.00000 0.00000 2.13264 A21 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A22 1.94183 0.00000 -0.00001 0.00000 0.00000 1.94183 A23 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A24 1.95017 0.00000 -0.00001 0.00000 0.00000 1.95017 A25 1.85110 0.00000 0.00001 0.00000 0.00000 1.85110 A26 1.89531 0.00000 0.00000 0.00000 0.00000 1.89532 A27 1.87713 0.00000 0.00001 -0.00001 0.00000 1.87713 A28 1.91784 0.00000 -0.00001 0.00000 -0.00001 1.91783 A29 1.92768 0.00000 0.00001 -0.00001 -0.00001 1.92767 A30 1.93184 0.00000 0.00000 0.00001 0.00001 1.93185 A31 1.89486 0.00000 -0.00001 0.00000 -0.00001 1.89485 A32 1.89370 0.00000 0.00002 -0.00001 0.00001 1.89371 A33 1.89712 0.00000 0.00000 0.00001 0.00000 1.89712 A34 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A35 1.76848 0.00000 0.00000 0.00001 0.00000 1.76848 D1 0.96953 0.00000 -0.00021 -0.00004 -0.00025 0.96927 D2 -3.14004 0.00000 -0.00013 -0.00004 -0.00017 -3.14021 D3 -0.98806 0.00000 -0.00018 -0.00007 -0.00025 -0.98830 D4 -1.12176 0.00000 -0.00024 -0.00004 -0.00027 -1.12203 D5 1.05186 0.00000 -0.00015 -0.00003 -0.00019 1.05167 D6 -3.07934 0.00000 -0.00020 -0.00006 -0.00027 -3.07961 D7 3.08077 0.00000 -0.00019 -0.00005 -0.00024 3.08053 D8 -1.02880 0.00000 -0.00011 -0.00005 -0.00016 -1.02896 D9 1.12319 0.00000 -0.00016 -0.00008 -0.00024 1.12295 D10 0.94446 0.00000 -0.00008 -0.00009 -0.00017 0.94429 D11 -1.04664 0.00000 -0.00010 -0.00008 -0.00018 -1.04682 D12 3.08421 0.00000 -0.00010 -0.00008 -0.00018 3.08403 D13 -1.22682 0.00000 -0.00016 -0.00008 -0.00023 -1.22706 D14 3.06526 0.00000 -0.00017 -0.00007 -0.00024 3.06502 D15 0.91293 0.00000 -0.00017 -0.00007 -0.00024 0.91269 D16 2.99003 0.00000 -0.00014 -0.00006 -0.00020 2.98983 D17 0.99893 0.00000 -0.00015 -0.00005 -0.00020 0.99872 D18 -1.15340 0.00000 -0.00015 -0.00005 -0.00021 -1.15361 D19 -1.11857 0.00000 -0.00020 -0.00005 -0.00024 -1.11881 D20 3.07457 0.00000 -0.00018 -0.00004 -0.00022 3.07435 D21 0.97267 0.00000 -0.00018 -0.00005 -0.00023 0.97245 D22 1.03676 0.00000 -0.00011 -0.00004 -0.00016 1.03660 D23 -1.05329 0.00000 -0.00010 -0.00004 -0.00013 -1.05343 D24 3.12800 0.00000 -0.00010 -0.00004 -0.00014 3.12786 D25 3.01567 0.00000 -0.00013 -0.00004 -0.00017 3.01551 D26 0.92562 0.00000 -0.00011 -0.00003 -0.00014 0.92548 D27 -1.17627 0.00000 -0.00011 -0.00004 -0.00015 -1.17642 D28 -1.14160 0.00000 -0.00002 -0.00012 -0.00014 -1.14174 D29 3.10072 0.00000 -0.00003 -0.00014 -0.00017 3.10055 D30 1.01994 0.00000 -0.00005 -0.00015 -0.00020 1.01974 D31 -1.52154 0.00000 0.00018 -0.00008 0.00011 -1.52143 D32 1.43786 0.00000 0.00003 -0.00008 -0.00005 1.43782 D33 0.58151 0.00000 0.00020 -0.00006 0.00014 0.58165 D34 -2.74227 0.00000 0.00005 -0.00006 -0.00002 -2.74229 D35 2.63808 0.00000 0.00016 -0.00007 0.00009 2.63817 D36 -0.68570 0.00000 0.00001 -0.00008 -0.00007 -0.68577 D37 0.66578 0.00000 -0.00005 -0.00010 -0.00014 0.66564 D38 -1.39570 0.00000 -0.00005 -0.00009 -0.00014 -1.39585 D39 2.78746 0.00000 -0.00006 -0.00008 -0.00014 2.78732 D40 -2.65868 0.00000 -0.00020 -0.00010 -0.00030 -2.65898 D41 1.56301 0.00000 -0.00020 -0.00010 -0.00030 1.56271 D42 -0.53701 0.00000 -0.00021 -0.00009 -0.00030 -0.53731 D43 1.87899 0.00000 -0.00002 0.00009 0.00008 1.87906 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.105456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5233 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5485 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4372 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4862 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0823 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0927 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0973 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4252 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3839 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0318 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5677 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8059 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2324 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7403 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9102 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5365 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.287 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.768 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.3915 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.5932 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0369 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.8991 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.2636 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1528 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0043 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0414 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.3036 -DE/DX = 0.0 ! ! A20 A(6,9,11) 122.1913 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.6965 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2589 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3939 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7366 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.0601 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5934 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.5515 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8842 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.4477 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6863 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5677 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5011 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.697 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9277 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3262 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.5497 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.9112 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6115 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2722 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2669 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.4334 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.515 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9459 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.3539 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.1134 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.9683 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 176.7123 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.2918 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.6265 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.3071 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.316 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 57.2343 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.0851 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.0891 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.1597 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.73 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.4021 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.3491 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.2212 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.7854 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.0342 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.3954 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -65.4089 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.6584 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.4383 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -87.178 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 82.3835 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 33.318 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -157.1205 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 151.1507 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -39.2878 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 38.1465 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -79.968 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 159.7095 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -152.3314 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 89.5541 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -30.7684 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.6582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545300 -0.822250 -1.931791 2 6 0 1.700844 -1.000307 -0.866960 3 1 0 1.763127 -2.076174 -0.703840 4 1 0 2.652823 -0.562524 -0.568925 5 6 0 0.556920 -0.409398 -0.052859 6 6 0 -0.794067 -0.979146 -0.550905 7 1 0 -0.695271 -2.066561 -0.513335 8 1 0 -0.887973 -0.699758 -1.605068 9 6 0 -2.004246 -0.552375 0.198863 10 1 0 -2.296345 -1.124228 1.070152 11 6 0 -2.682200 0.740634 -0.064705 12 1 0 -2.687786 0.974725 -1.132017 13 1 0 -2.161712 1.572797 0.425870 14 1 0 -3.711101 0.737977 0.296009 15 6 0 0.752942 -0.643610 1.437716 16 1 0 0.726857 -1.712732 1.651820 17 1 0 -0.037682 -0.156693 2.006510 18 1 0 1.712381 -0.249082 1.765876 19 8 0 0.420823 0.994190 -0.330437 20 8 0 1.576954 1.693396 0.123122 21 1 0 2.004862 1.911391 -0.710153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090763 0.000000 3 H 1.768513 1.089944 0.000000 4 H 1.775237 1.089377 1.760936 0.000000 5 C 2.162806 1.523317 2.157974 2.163927 0.000000 6 C 2.721048 2.514939 2.786773 3.472023 1.548493 7 H 2.929247 2.646378 2.465787 3.670824 2.127489 8 H 2.458164 2.708708 3.120106 3.691836 2.140415 9 C 4.148711 3.881277 4.162924 4.719946 2.577476 10 H 4.884782 4.443565 4.531286 5.243695 3.148532 11 C 4.878563 4.783885 5.301305 5.514973 3.437239 12 H 4.667738 4.819862 5.413127 5.585902 3.688969 13 H 5.003674 4.817842 5.476823 5.359940 3.398417 14 H 5.918375 5.802006 6.235889 6.552781 4.433304 15 C 3.466024 2.517396 2.767485 2.764548 1.521543 16 H 3.782206 2.792929 2.599054 3.156586 2.152554 17 H 4.296395 3.462799 3.778004 3.746515 2.158335 18 H 3.745555 2.737937 3.072513 2.536528 2.160692 19 O 2.669876 2.429881 3.371697 2.731676 1.437230 20 O 3.248407 2.872568 3.863701 2.593376 2.343754 21 H 3.029256 2.931723 3.994890 2.561260 2.813296 6 7 8 9 10 6 C 0.000000 7 H 1.092540 0.000000 8 H 1.094593 1.759875 0.000000 9 C 1.486210 2.124476 2.126489 0.000000 10 H 2.214885 2.441077 3.052947 1.082350 0.000000 11 C 2.599823 3.468357 2.768881 1.483564 2.216866 12 H 2.782350 3.688129 2.503397 2.137873 3.067307 13 H 3.055643 4.034536 3.303275 2.143055 2.776179 14 H 3.489250 4.197106 3.694757 2.141915 2.463461 15 C 2.541739 2.815797 3.457497 3.024098 3.108737 16 H 2.775493 2.614487 3.773740 3.304003 3.134393 17 H 2.790864 3.229495 3.749854 2.700283 2.629534 18 H 3.490380 3.780849 4.281146 4.044852 4.161705 19 O 2.327792 3.263022 2.491403 2.924548 3.719186 20 O 3.635731 4.439072 3.845737 4.227792 4.882450 21 H 4.026731 4.811814 3.998433 4.792640 5.557414 11 12 13 14 15 11 C 0.000000 12 H 1.092696 0.000000 13 H 1.097300 1.749701 0.000000 14 H 1.090302 1.772704 1.764765 0.000000 15 C 3.996699 4.589242 3.798882 4.810402 0.000000 16 H 4.537305 5.160616 4.543290 5.247825 1.090662 17 H 3.476867 4.260693 3.162446 4.149730 1.088899 18 H 4.862397 5.408969 4.485917 5.705169 1.088055 19 O 3.124685 3.210352 2.752503 4.186990 2.432911 20 O 4.368458 4.503318 3.752842 5.376453 2.805129 21 H 4.873995 4.803775 4.331920 5.921275 3.564923 16 17 18 19 20 16 H 0.000000 17 H 1.769628 0.000000 18 H 1.768202 1.768942 0.000000 19 O 3.369039 2.645010 2.758328 0.000000 20 O 3.829007 3.094677 2.547587 1.425217 0.000000 21 H 4.510708 3.978594 3.299077 1.869391 0.961756 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 1.600396 -0.865260 -1.863928 2 6 0 1.724292 -1.033801 -0.793411 3 1 0 1.767978 -2.108556 -0.617425 4 1 0 2.673378 -0.605055 -0.473795 5 6 0 0.566278 -0.419552 -0.017398 6 6 0 -0.777867 -0.977293 -0.546576 7 1 0 -0.694388 -2.065416 -0.494957 8 1 0 -0.839119 -0.708110 -1.605784 9 6 0 -2.002488 -0.527004 0.165015 10 1 0 -2.325868 -1.085642 1.033825 11 6 0 -2.655958 0.771662 -0.130632 12 1 0 -2.629164 0.994282 -1.200074 13 1 0 -2.138286 1.602334 0.365419 14 1 0 -3.694324 0.786067 0.201554 15 6 0 0.718206 -0.640167 1.480380 16 1 0 0.672253 -1.706497 1.704818 17 1 0 -0.081296 -0.137063 2.022028 18 1 0 1.673354 -0.254439 1.830765 19 8 0 0.456247 0.982589 -0.313246 20 8 0 1.608542 1.671787 0.164736 21 1 0 2.061991 1.875287 -0.658639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7440692 1.4696939 1.2414283 ********************************************************************** 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 -- -19.30598 -19.30559 -10.34919 -10.28761 -10.28653 Alpha occ. eigenvalues -- -10.27649 -10.26924 -10.26880 -1.23055 -1.02008 Alpha occ. eigenvalues -- -0.89900 -0.86139 -0.79339 -0.78750 -0.68911 Alpha occ. eigenvalues -- -0.64826 -0.60837 -0.57662 -0.56091 -0.53354 Alpha occ. eigenvalues -- -0.52258 -0.50540 -0.48942 -0.47758 -0.46963 Alpha occ. eigenvalues -- -0.46653 -0.44341 -0.43810 -0.42705 -0.41438 Alpha occ. eigenvalues -- -0.38248 -0.35084 -0.26326 Alpha virt. eigenvalues -- 0.02875 0.03476 0.03881 0.03951 0.05200 Alpha virt. eigenvalues -- 0.05344 0.05812 0.05997 0.06143 0.07437 Alpha virt. eigenvalues -- 0.07826 0.08113 0.08452 0.10001 0.10575 Alpha virt. eigenvalues -- 0.11206 0.11273 0.11957 0.12578 0.12791 Alpha virt. eigenvalues -- 0.13505 0.13647 0.14009 0.14204 0.14597 Alpha virt. eigenvalues -- 0.14805 0.15502 0.15712 0.15863 0.16541 Alpha virt. eigenvalues -- 0.16882 0.17218 0.17676 0.18570 0.19003 Alpha virt. eigenvalues -- 0.19619 0.20728 0.20908 0.21861 0.22871 Alpha virt. eigenvalues -- 0.23316 0.23646 0.23836 0.24318 0.24777 Alpha virt. eigenvalues -- 0.25338 0.25589 0.26758 0.27121 0.27701 Alpha virt. eigenvalues -- 0.28257 0.28608 0.29293 0.29819 0.30327 Alpha virt. eigenvalues -- 0.30705 0.31289 0.31826 0.32580 0.32611 Alpha virt. eigenvalues -- 0.33074 0.33523 0.34455 0.35104 0.35171 Alpha virt. eigenvalues -- 0.35638 0.36318 0.36567 0.37245 0.37472 Alpha virt. eigenvalues -- 0.37856 0.38545 0.38745 0.38821 0.39483 Alpha virt. eigenvalues -- 0.39817 0.40359 0.40505 0.41148 0.41865 Alpha virt. eigenvalues -- 0.42031 0.42550 0.42690 0.43543 0.43857 Alpha virt. eigenvalues -- 0.44420 0.44848 0.45246 0.45514 0.46024 Alpha virt. eigenvalues -- 0.46236 0.46711 0.47146 0.47415 0.48232 Alpha virt. eigenvalues -- 0.48537 0.48930 0.49494 0.50090 0.50687 Alpha virt. eigenvalues -- 0.51171 0.51837 0.52107 0.52343 0.53117 Alpha virt. eigenvalues -- 0.53293 0.54411 0.55051 0.55331 0.55854 Alpha virt. eigenvalues -- 0.56100 0.56456 0.57082 0.57604 0.58198 Alpha virt. eigenvalues -- 0.59070 0.59323 0.60038 0.60736 0.61426 Alpha virt. eigenvalues -- 0.62329 0.62423 0.62740 0.63947 0.64386 Alpha virt. eigenvalues -- 0.64863 0.65318 0.67105 0.67511 0.67911 Alpha virt. eigenvalues -- 0.68496 0.69878 0.70063 0.70760 0.71358 Alpha virt. eigenvalues -- 0.72234 0.72399 0.73553 0.73842 0.75489 Alpha virt. eigenvalues -- 0.76350 0.76852 0.77972 0.78269 0.78593 Alpha virt. eigenvalues -- 0.79111 0.79509 0.80166 0.81287 0.82145 Alpha virt. eigenvalues -- 0.82526 0.82928 0.83256 0.83643 0.85064 Alpha virt. eigenvalues -- 0.85517 0.86042 0.86393 0.87140 0.87303 Alpha virt. eigenvalues -- 0.88030 0.88191 0.89355 0.89622 0.90746 Alpha virt. eigenvalues -- 0.91313 0.91841 0.92306 0.92518 0.93463 Alpha virt. eigenvalues -- 0.93626 0.94715 0.94983 0.95947 0.96336 Alpha virt. eigenvalues -- 0.97000 0.97238 0.97922 0.98511 0.99103 Alpha virt. eigenvalues -- 0.99939 1.00025 1.00694 1.01223 1.02200 Alpha virt. eigenvalues -- 1.02930 1.03044 1.03876 1.04869 1.05759 Alpha virt. eigenvalues -- 1.06252 1.06925 1.07333 1.08753 1.08953 Alpha virt. eigenvalues -- 1.09674 1.10608 1.11180 1.11510 1.12257 Alpha virt. eigenvalues -- 1.13256 1.13496 1.13875 1.14695 1.15074 Alpha virt. eigenvalues -- 1.15925 1.16542 1.17479 1.18360 1.19495 Alpha virt. eigenvalues -- 1.20175 1.20389 1.21688 1.22083 1.22818 Alpha virt. eigenvalues -- 1.23467 1.23913 1.24875 1.25160 1.26881 Alpha virt. eigenvalues -- 1.27425 1.28075 1.28811 1.29307 1.29859 Alpha virt. eigenvalues -- 1.30647 1.32228 1.32587 1.33224 1.33697 Alpha virt. eigenvalues -- 1.34944 1.35946 1.36393 1.37093 1.38830 Alpha virt. eigenvalues -- 1.39184 1.39920 1.40113 1.40412 1.41203 Alpha virt. eigenvalues -- 1.43443 1.44084 1.44728 1.44926 1.46015 Alpha virt. eigenvalues -- 1.46850 1.47600 1.47842 1.48228 1.49446 Alpha virt. eigenvalues -- 1.50468 1.50976 1.51934 1.52338 1.53495 Alpha virt. eigenvalues -- 1.53877 1.54324 1.55094 1.56214 1.56778 Alpha virt. eigenvalues -- 1.57569 1.57899 1.58960 1.59254 1.59439 Alpha virt. eigenvalues -- 1.59996 1.60932 1.61521 1.62540 1.63578 Alpha virt. eigenvalues -- 1.63823 1.63933 1.64200 1.64742 1.64987 Alpha virt. eigenvalues -- 1.66371 1.67779 1.68944 1.69142 1.69725 Alpha virt. eigenvalues -- 1.70989 1.71531 1.71762 1.72648 1.73760 Alpha virt. eigenvalues -- 1.74887 1.75485 1.75777 1.76410 1.76944 Alpha virt. eigenvalues -- 1.79025 1.79718 1.80420 1.80834 1.81801 Alpha virt. eigenvalues -- 1.82697 1.83626 1.83995 1.84382 1.85540 Alpha virt. eigenvalues -- 1.86089 1.88035 1.88340 1.88984 1.89834 Alpha virt. eigenvalues -- 1.90409 1.92449 1.93676 1.94421 1.94830 Alpha virt. eigenvalues -- 1.95371 1.95937 1.97872 1.98057 1.99851 Alpha virt. eigenvalues -- 2.00211 2.01154 2.02223 2.03318 2.05233 Alpha virt. eigenvalues -- 2.05428 2.06606 2.07047 2.08250 2.10019 Alpha virt. eigenvalues -- 2.11858 2.12199 2.12852 2.13900 2.14833 Alpha virt. eigenvalues -- 2.15264 2.16880 2.17376 2.17857 2.18530 Alpha virt. eigenvalues -- 2.19534 2.19891 2.21378 2.22334 2.25277 Alpha virt. eigenvalues -- 2.26534 2.26825 2.27032 2.29137 2.29396 Alpha virt. eigenvalues -- 2.31327 2.32739 2.34512 2.35827 2.36884 Alpha virt. eigenvalues -- 2.37591 2.38827 2.40075 2.40398 2.42015 Alpha virt. eigenvalues -- 2.43724 2.45082 2.45512 2.49068 2.49961 Alpha virt. eigenvalues -- 2.52750 2.54046 2.55693 2.57922 2.58829 Alpha virt. eigenvalues -- 2.61027 2.61360 2.65603 2.71182 2.71929 Alpha virt. eigenvalues -- 2.72890 2.74579 2.76224 2.77878 2.80009 Alpha virt. eigenvalues -- 2.83103 2.85149 2.88397 2.89851 2.93601 Alpha virt. eigenvalues -- 2.97858 2.98892 3.01799 3.04203 3.06319 Alpha virt. eigenvalues -- 3.08901 3.11793 3.12663 3.14352 3.17744 Alpha virt. eigenvalues -- 3.18783 3.20923 3.23211 3.24380 3.26481 Alpha virt. eigenvalues -- 3.26587 3.29355 3.30956 3.32370 3.34334 Alpha virt. eigenvalues -- 3.35162 3.36359 3.38661 3.40182 3.40737 Alpha virt. eigenvalues -- 3.42151 3.43025 3.43504 3.43650 3.44589 Alpha virt. eigenvalues -- 3.46070 3.47304 3.48930 3.50935 3.51266 Alpha virt. eigenvalues -- 3.52408 3.54325 3.54780 3.55833 3.57069 Alpha virt. eigenvalues -- 3.57679 3.59616 3.60197 3.61294 3.62132 Alpha virt. eigenvalues -- 3.63222 3.64267 3.65732 3.67043 3.67557 Alpha virt. eigenvalues -- 3.68014 3.68907 3.69531 3.71234 3.72502 Alpha virt. eigenvalues -- 3.74251 3.74620 3.75782 3.76565 3.77079 Alpha virt. eigenvalues -- 3.78442 3.79378 3.80921 3.81958 3.82690 Alpha virt. eigenvalues -- 3.83971 3.86178 3.87336 3.87844 3.88483 Alpha virt. eigenvalues -- 3.89923 3.91119 3.92001 3.93235 3.94891 Alpha virt. eigenvalues -- 3.95229 3.97898 3.98943 3.99467 4.00585 Alpha virt. eigenvalues -- 4.02383 4.03041 4.04080 4.05519 4.05917 Alpha virt. eigenvalues -- 4.07401 4.07833 4.09790 4.10674 4.13267 Alpha virt. eigenvalues -- 4.14256 4.14464 4.16135 4.17008 4.17974 Alpha virt. eigenvalues -- 4.19010 4.19844 4.21418 4.23499 4.24298 Alpha virt. eigenvalues -- 4.25712 4.28015 4.28915 4.30984 4.32174 Alpha virt. eigenvalues -- 4.33283 4.34734 4.36176 4.36970 4.39187 Alpha virt. eigenvalues -- 4.41835 4.42856 4.43584 4.46028 4.46852 Alpha virt. eigenvalues -- 4.48757 4.49245 4.50405 4.51335 4.52764 Alpha virt. eigenvalues -- 4.54150 4.56217 4.56727 4.58953 4.60573 Alpha virt. eigenvalues -- 4.61168 4.62381 4.63112 4.65389 4.65905 Alpha virt. eigenvalues -- 4.66898 4.67372 4.69165 4.69982 4.72633 Alpha virt. eigenvalues -- 4.73429 4.74512 4.76123 4.78209 4.79787 Alpha virt. eigenvalues -- 4.81994 4.83229 4.85353 4.87092 4.88379 Alpha virt. eigenvalues -- 4.89156 4.91181 4.93212 4.94952 4.96978 Alpha virt. eigenvalues -- 4.97373 4.99088 5.01669 5.03418 5.04294 Alpha virt. eigenvalues -- 5.05083 5.06109 5.07283 5.09169 5.11594 Alpha virt. eigenvalues -- 5.12270 5.14243 5.15515 5.17001 5.17511 Alpha virt. eigenvalues -- 5.18568 5.20265 5.22464 5.22733 5.24896 Alpha virt. eigenvalues -- 5.26625 5.27328 5.27401 5.29317 5.30447 Alpha virt. eigenvalues -- 5.31271 5.32345 5.35331 5.35809 5.37005 Alpha virt. eigenvalues -- 5.41539 5.42190 5.44692 5.45898 5.46846 Alpha virt. eigenvalues -- 5.50567 5.53485 5.55089 5.56618 5.58885 Alpha virt. eigenvalues -- 5.59483 5.61567 5.65848 5.68045 5.71340 Alpha virt. eigenvalues -- 5.79173 5.80273 5.83572 5.85800 5.86599 Alpha virt. eigenvalues -- 5.90148 5.92804 5.93805 5.96155 5.98219 Alpha virt. eigenvalues -- 5.98685 5.99774 6.04848 6.06823 6.07696 Alpha virt. eigenvalues -- 6.13109 6.14271 6.23554 6.32750 6.36584 Alpha virt. eigenvalues -- 6.39805 6.40838 6.47478 6.50474 6.54829 Alpha virt. eigenvalues -- 6.59412 6.60656 6.64962 6.67847 6.69645 Alpha virt. eigenvalues -- 6.73664 6.74344 6.75857 6.82203 6.86631 Alpha virt. eigenvalues -- 6.94761 6.97549 6.99635 7.03965 7.06950 Alpha virt. eigenvalues -- 7.14706 7.18004 7.22419 7.36328 7.43114 Alpha virt. eigenvalues -- 7.54751 7.68187 7.79440 7.88160 8.26420 Alpha virt. eigenvalues -- 8.44300 15.57406 15.90989 16.34037 17.18131 Alpha virt. eigenvalues -- 17.52295 17.91290 18.88550 19.73968 Beta occ. eigenvalues -- -19.30591 -19.30564 -10.34785 -10.28744 -10.27649 Beta occ. eigenvalues -- -10.27649 -10.26951 -10.26918 -1.23037 -1.01912 Beta occ. eigenvalues -- -0.89087 -0.84938 -0.79299 -0.78514 -0.67748 Beta occ. eigenvalues -- -0.63564 -0.60777 -0.57362 -0.55670 -0.53003 Beta occ. eigenvalues -- -0.51834 -0.50228 -0.47712 -0.47572 -0.46823 Beta occ. eigenvalues -- -0.46445 -0.44218 -0.43290 -0.42188 -0.40838 Beta occ. eigenvalues -- -0.38217 -0.35051 Beta virt. eigenvalues -- 0.02494 0.03039 0.03776 0.04086 0.04147 Beta virt. eigenvalues -- 0.05373 0.05605 0.06023 0.06323 0.06428 Beta virt. eigenvalues -- 0.07641 0.08048 0.08381 0.08717 0.10146 Beta virt. eigenvalues -- 0.10762 0.11355 0.11923 0.12279 0.12759 Beta virt. eigenvalues -- 0.13049 0.13651 0.13839 0.14169 0.14510 Beta virt. eigenvalues -- 0.14770 0.14962 0.15765 0.15944 0.16223 Beta virt. eigenvalues -- 0.16781 0.17288 0.17381 0.17974 0.18732 Beta virt. eigenvalues -- 0.19214 0.19777 0.20924 0.21005 0.22038 Beta virt. eigenvalues -- 0.23162 0.23556 0.23876 0.23969 0.24504 Beta virt. eigenvalues -- 0.24973 0.25643 0.25948 0.27026 0.27443 Beta virt. eigenvalues -- 0.27840 0.28522 0.28754 0.29623 0.29974 Beta virt. eigenvalues -- 0.30522 0.30971 0.31377 0.32078 0.32725 Beta virt. eigenvalues -- 0.32999 0.33253 0.33692 0.34641 0.35238 Beta virt. eigenvalues -- 0.35479 0.35766 0.36526 0.36694 0.37373 Beta virt. eigenvalues -- 0.37613 0.38020 0.38759 0.38879 0.39103 Beta virt. eigenvalues -- 0.39629 0.40074 0.40407 0.40705 0.41380 Beta virt. eigenvalues -- 0.41946 0.42262 0.42665 0.42785 0.43668 Beta virt. eigenvalues -- 0.44146 0.44724 0.45010 0.45390 0.45742 Beta virt. eigenvalues -- 0.46144 0.46364 0.46749 0.47348 0.47488 Beta virt. eigenvalues -- 0.48668 0.48841 0.49135 0.49590 0.50228 Beta virt. eigenvalues -- 0.50978 0.51349 0.51909 0.52212 0.52399 Beta virt. eigenvalues -- 0.53264 0.53554 0.54483 0.55127 0.55503 Beta virt. eigenvalues -- 0.56041 0.56258 0.56602 0.57205 0.57651 Beta virt. eigenvalues -- 0.58310 0.59277 0.59457 0.60082 0.61067 Beta virt. eigenvalues -- 0.61462 0.62523 0.62712 0.62882 0.64032 Beta virt. eigenvalues -- 0.64515 0.64980 0.65393 0.67206 0.67581 Beta virt. eigenvalues -- 0.67984 0.68558 0.70060 0.70155 0.70784 Beta virt. eigenvalues -- 0.71823 0.72252 0.72474 0.73586 0.73994 Beta virt. eigenvalues -- 0.75592 0.76375 0.76944 0.78128 0.78442 Beta virt. eigenvalues -- 0.78656 0.79191 0.79658 0.80215 0.81334 Beta virt. eigenvalues -- 0.82185 0.82601 0.83063 0.83290 0.83717 Beta virt. eigenvalues -- 0.85085 0.85586 0.86048 0.86499 0.87253 Beta virt. eigenvalues -- 0.87380 0.88089 0.88320 0.89432 0.89711 Beta virt. eigenvalues -- 0.90813 0.91370 0.91888 0.92374 0.92554 Beta virt. eigenvalues -- 0.93531 0.93706 0.94793 0.95212 0.96116 Beta virt. eigenvalues -- 0.96364 0.97030 0.97365 0.97958 0.98642 Beta virt. eigenvalues -- 0.99213 1.00067 1.00105 1.00728 1.01391 Beta virt. eigenvalues -- 1.02220 1.02937 1.03105 1.04047 1.04911 Beta virt. eigenvalues -- 1.05851 1.06310 1.07244 1.07501 1.08780 Beta virt. eigenvalues -- 1.09032 1.09740 1.10693 1.11324 1.11577 Beta virt. eigenvalues -- 1.12258 1.13456 1.13545 1.13960 1.14831 Beta virt. eigenvalues -- 1.15297 1.15983 1.16709 1.17655 1.18493 Beta virt. eigenvalues -- 1.19581 1.20204 1.20445 1.21702 1.22284 Beta virt. eigenvalues -- 1.22944 1.23518 1.24146 1.24869 1.25172 Beta virt. eigenvalues -- 1.26954 1.27488 1.28091 1.28949 1.29401 Beta virt. eigenvalues -- 1.29960 1.30652 1.32295 1.32636 1.33301 Beta virt. eigenvalues -- 1.33818 1.35007 1.35965 1.36475 1.37117 Beta virt. eigenvalues -- 1.38958 1.39189 1.39955 1.40216 1.40412 Beta virt. eigenvalues -- 1.41273 1.43685 1.44183 1.44850 1.45096 Beta virt. eigenvalues -- 1.46102 1.46937 1.47679 1.47882 1.48285 Beta virt. eigenvalues -- 1.49576 1.50520 1.51052 1.52087 1.52544 Beta virt. eigenvalues -- 1.53686 1.54063 1.54369 1.55201 1.56440 Beta virt. eigenvalues -- 1.56937 1.57755 1.58131 1.59014 1.59331 Beta virt. eigenvalues -- 1.59560 1.60265 1.61042 1.61746 1.62654 Beta virt. eigenvalues -- 1.63587 1.63896 1.64127 1.64364 1.64877 Beta virt. eigenvalues -- 1.65177 1.66624 1.67874 1.68992 1.69331 Beta virt. eigenvalues -- 1.69833 1.71126 1.71728 1.72013 1.72741 Beta virt. eigenvalues -- 1.73875 1.75113 1.75555 1.75980 1.76507 Beta virt. eigenvalues -- 1.77009 1.79163 1.79793 1.80632 1.80934 Beta virt. eigenvalues -- 1.81916 1.82964 1.83770 1.84239 1.84543 Beta virt. eigenvalues -- 1.85609 1.86240 1.88132 1.88519 1.89111 Beta virt. eigenvalues -- 1.90102 1.90634 1.92538 1.93741 1.94581 Beta virt. eigenvalues -- 1.94917 1.95615 1.96183 1.98124 1.98243 Beta virt. eigenvalues -- 2.00098 2.00464 2.01375 2.02336 2.03533 Beta virt. eigenvalues -- 2.05346 2.05534 2.06703 2.07235 2.08282 Beta virt. eigenvalues -- 2.10140 2.12129 2.12377 2.12981 2.13990 Beta virt. eigenvalues -- 2.15128 2.15441 2.17024 2.17487 2.17985 Beta virt. eigenvalues -- 2.18678 2.19652 2.20102 2.21681 2.22364 Beta virt. eigenvalues -- 2.25406 2.26603 2.26976 2.27265 2.29244 Beta virt. eigenvalues -- 2.29670 2.31426 2.33055 2.34730 2.36152 Beta virt. eigenvalues -- 2.37135 2.37991 2.39057 2.40209 2.40646 Beta virt. eigenvalues -- 2.42174 2.43889 2.45190 2.45672 2.49259 Beta virt. eigenvalues -- 2.50030 2.52929 2.54136 2.55805 2.58211 Beta virt. eigenvalues -- 2.58891 2.61094 2.61441 2.65695 2.71379 Beta virt. eigenvalues -- 2.71997 2.73184 2.74871 2.76369 2.78279 Beta virt. eigenvalues -- 2.80165 2.83159 2.85400 2.88713 2.90038 Beta virt. eigenvalues -- 2.93799 2.98324 2.99154 3.01936 3.04388 Beta virt. eigenvalues -- 3.06747 3.09163 3.12072 3.13177 3.16519 Beta virt. eigenvalues -- 3.18038 3.19079 3.21170 3.23890 3.25259 Beta virt. eigenvalues -- 3.26736 3.27827 3.29930 3.31283 3.32777 Beta virt. eigenvalues -- 3.34954 3.35680 3.36773 3.38896 3.40654 Beta virt. eigenvalues -- 3.40936 3.42279 3.43862 3.43927 3.44465 Beta virt. eigenvalues -- 3.45103 3.46718 3.47492 3.49319 3.51265 Beta virt. eigenvalues -- 3.51869 3.52662 3.54596 3.55200 3.55947 Beta virt. eigenvalues -- 3.57336 3.57890 3.59917 3.60703 3.61432 Beta virt. eigenvalues -- 3.62605 3.63582 3.64532 3.66103 3.67416 Beta virt. eigenvalues -- 3.68300 3.68581 3.69493 3.69939 3.71531 Beta virt. eigenvalues -- 3.72916 3.74631 3.75026 3.76206 3.77230 Beta virt. eigenvalues -- 3.77422 3.78919 3.79953 3.81317 3.82430 Beta virt. eigenvalues -- 3.83177 3.84223 3.86362 3.87499 3.88404 Beta virt. eigenvalues -- 3.89062 3.90834 3.91320 3.92441 3.93747 Beta virt. eigenvalues -- 3.95329 3.95714 3.98079 3.99234 3.99800 Beta virt. eigenvalues -- 4.00976 4.02473 4.03386 4.04233 4.05909 Beta virt. eigenvalues -- 4.06142 4.07554 4.08088 4.10215 4.11361 Beta virt. eigenvalues -- 4.13513 4.14385 4.14746 4.16705 4.17312 Beta virt. eigenvalues -- 4.18415 4.19338 4.20693 4.21727 4.23953 Beta virt. eigenvalues -- 4.24593 4.26199 4.28306 4.29182 4.31119 Beta virt. eigenvalues -- 4.32552 4.33563 4.35193 4.36410 4.37421 Beta virt. eigenvalues -- 4.39423 4.42028 4.43376 4.43901 4.46274 Beta virt. eigenvalues -- 4.47179 4.49029 4.49500 4.50822 4.51635 Beta virt. eigenvalues -- 4.53017 4.54461 4.56448 4.57120 4.59207 Beta virt. eigenvalues -- 4.60907 4.61398 4.62532 4.63487 4.65534 Beta virt. eigenvalues -- 4.66155 4.67242 4.67645 4.69322 4.70183 Beta virt. eigenvalues -- 4.72974 4.73675 4.74684 4.76388 4.78322 Beta virt. eigenvalues -- 4.79950 4.82294 4.83396 4.85491 4.87263 Beta virt. eigenvalues -- 4.88559 4.89519 4.91361 4.93675 4.95234 Beta virt. eigenvalues -- 4.97208 4.97624 4.99328 5.01869 5.03649 Beta virt. eigenvalues -- 5.04579 5.05283 5.06564 5.07629 5.09510 Beta virt. eigenvalues -- 5.11728 5.12552 5.14488 5.15683 5.17225 Beta virt. eigenvalues -- 5.17848 5.18898 5.20523 5.22593 5.23018 Beta virt. eigenvalues -- 5.25190 5.26858 5.27454 5.27605 5.29547 Beta virt. eigenvalues -- 5.30675 5.31457 5.32620 5.35474 5.35939 Beta virt. eigenvalues -- 5.37173 5.41678 5.42547 5.44896 5.46073 Beta virt. eigenvalues -- 5.46979 5.50721 5.53750 5.55186 5.56873 Beta virt. eigenvalues -- 5.59170 5.59693 5.61694 5.65959 5.68318 Beta virt. eigenvalues -- 5.71386 5.79605 5.80655 5.83640 5.85991 Beta virt. eigenvalues -- 5.86652 5.90301 5.92867 5.94173 5.96268 Beta virt. eigenvalues -- 5.98534 5.98874 5.99902 6.04926 6.07028 Beta virt. eigenvalues -- 6.07814 6.13331 6.14442 6.23575 6.32828 Beta virt. eigenvalues -- 6.36999 6.39826 6.41110 6.47520 6.50499 Beta virt. eigenvalues -- 6.55097 6.59463 6.60737 6.64990 6.67867 Beta virt. eigenvalues -- 6.69659 6.73675 6.74379 6.75868 6.82207 Beta virt. eigenvalues -- 6.86639 6.94774 6.97555 6.99648 7.03984 Beta virt. eigenvalues -- 7.06956 7.14721 7.18017 7.22431 7.36338 Beta virt. eigenvalues -- 7.43119 7.54744 7.68185 7.79448 7.88163 Beta virt. eigenvalues -- 8.26430 8.44302 15.57415 15.91230 16.35468 Beta virt. eigenvalues -- 17.18131 17.52537 17.91295 18.88728 19.74171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419234 0.508745 0.011298 -0.013681 -0.075597 -0.047084 2 C 0.508745 7.003178 0.459566 0.426390 -0.489136 -0.060912 3 H 0.011298 0.459566 0.381087 -0.010175 0.002312 -0.032990 4 H -0.013681 0.426390 -0.010175 0.395047 -0.080339 0.026905 5 C -0.075597 -0.489136 0.002312 -0.080339 5.964853 -0.304090 6 C -0.047084 -0.060912 -0.032990 0.026905 -0.304090 6.146759 7 H -0.005362 0.006165 -0.015693 0.008298 -0.081522 0.506981 8 H -0.047444 -0.134953 -0.009800 -0.001951 -0.101933 0.469106 9 C 0.008397 0.010289 0.011554 -0.005736 0.139376 -0.362468 10 H -0.000585 0.000782 -0.000091 -0.000123 -0.030669 -0.027185 11 C -0.000668 -0.000707 -0.000605 0.001609 0.009307 0.043233 12 H -0.000026 0.002738 0.000180 0.000116 -0.001172 -0.014042 13 H -0.000515 -0.002779 -0.000113 0.000189 0.002860 -0.010196 14 H 0.000109 0.000176 -0.000013 0.000076 -0.001959 0.009719 15 C -0.001788 -0.109999 -0.022671 -0.040898 -0.517562 -0.066144 16 H -0.004076 -0.037909 -0.003316 -0.001337 0.032256 0.009894 17 H 0.002876 0.017917 0.003179 -0.005314 -0.064127 -0.076230 18 H -0.003439 -0.043957 -0.005054 -0.008285 -0.081681 0.010759 19 O 0.030503 0.085696 -0.001912 -0.001903 -0.505513 0.068513 20 O -0.009616 -0.038320 -0.002009 0.004261 -0.109008 0.032075 21 H 0.003399 0.030194 -0.000568 0.005830 -0.026016 -0.002823 7 8 9 10 11 12 1 H -0.005362 -0.047444 0.008397 -0.000585 -0.000668 -0.000026 2 C 0.006165 -0.134953 0.010289 0.000782 -0.000707 0.002738 3 H -0.015693 -0.009800 0.011554 -0.000091 -0.000605 0.000180 4 H 0.008298 -0.001951 -0.005736 -0.000123 0.001609 0.000116 5 C -0.081522 -0.101933 0.139376 -0.030669 0.009307 -0.001172 6 C 0.506981 0.469106 -0.362468 -0.027185 0.043233 -0.014042 7 H 0.472783 0.014221 -0.207416 0.012577 0.019311 0.000921 8 H 0.014221 0.572922 -0.146006 0.016964 -0.029835 0.003467 9 C -0.207416 -0.146006 7.269948 0.239637 -0.198411 0.008126 10 H 0.012577 0.016964 0.239637 0.514394 -0.049013 0.005561 11 C 0.019311 -0.029835 -0.198411 -0.049013 5.894542 0.364569 12 H 0.000921 0.003467 0.008126 0.005561 0.364569 0.337126 13 H -0.000459 0.004707 0.030698 0.001617 0.324548 0.006304 14 H 0.000851 -0.005578 -0.082320 -0.017206 0.494944 -0.000463 15 C 0.007384 0.053613 -0.021695 0.022352 -0.007633 0.000977 16 H -0.003010 0.008485 -0.008970 -0.002825 0.000068 0.000042 17 H -0.010189 -0.004358 0.012142 0.002108 -0.006062 0.000078 18 H 0.002826 0.005091 0.002209 0.001900 0.000099 -0.000095 19 O 0.001549 0.003398 0.004935 0.006228 -0.011301 0.007036 20 O -0.001921 0.003286 -0.000804 -0.001488 -0.001808 -0.002520 21 H 0.000011 -0.000985 -0.000405 0.000097 0.001898 -0.000168 13 14 15 16 17 18 1 H -0.000515 0.000109 -0.001788 -0.004076 0.002876 -0.003439 2 C -0.002779 0.000176 -0.109999 -0.037909 0.017917 -0.043957 3 H -0.000113 -0.000013 -0.022671 -0.003316 0.003179 -0.005054 4 H 0.000189 0.000076 -0.040898 -0.001337 -0.005314 -0.008285 5 C 0.002860 -0.001959 -0.517562 0.032256 -0.064127 -0.081681 6 C -0.010196 0.009719 -0.066144 0.009894 -0.076230 0.010759 7 H -0.000459 0.000851 0.007384 -0.003010 -0.010189 0.002826 8 H 0.004707 -0.005578 0.053613 0.008485 -0.004358 0.005091 9 C 0.030698 -0.082320 -0.021695 -0.008970 0.012142 0.002209 10 H 0.001617 -0.017206 0.022352 -0.002825 0.002108 0.001900 11 C 0.324548 0.494944 -0.007633 0.000068 -0.006062 0.000099 12 H 0.006304 -0.000463 0.000977 0.000042 0.000078 -0.000095 13 H 0.343928 -0.013313 0.000150 0.000297 0.001388 -0.000163 14 H -0.013313 0.392839 -0.001433 0.000032 -0.000829 -0.000130 15 C 0.000150 -0.001433 6.658921 0.353676 0.452654 0.478861 16 H 0.000297 0.000032 0.353676 0.404616 -0.029279 -0.006688 17 H 0.001388 -0.000829 0.452654 -0.029279 0.421626 0.004864 18 H -0.000163 -0.000130 0.478861 -0.006688 0.004864 0.382119 19 O 0.000392 -0.002566 0.123748 -0.006541 0.026322 0.011107 20 O 0.002132 0.000401 -0.013600 0.012951 -0.019451 -0.010132 21 H 0.000373 0.000099 -0.003614 -0.001637 0.000429 0.001461 19 20 21 1 H 0.030503 -0.009616 0.003399 2 C 0.085696 -0.038320 0.030194 3 H -0.001912 -0.002009 -0.000568 4 H -0.001903 0.004261 0.005830 5 C -0.505513 -0.109008 -0.026016 6 C 0.068513 0.032075 -0.002823 7 H 0.001549 -0.001921 0.000011 8 H 0.003398 0.003286 -0.000985 9 C 0.004935 -0.000804 -0.000405 10 H 0.006228 -0.001488 0.000097 11 C -0.011301 -0.001808 0.001898 12 H 0.007036 -0.002520 -0.000168 13 H 0.000392 0.002132 0.000373 14 H -0.002566 0.000401 0.000099 15 C 0.123748 -0.013600 -0.003614 16 H -0.006541 0.012951 -0.001637 17 H 0.026322 -0.019451 0.000429 18 H 0.011107 -0.010132 0.001461 19 O 8.899032 -0.253006 0.057271 20 O -0.253006 8.627642 0.159058 21 H 0.057271 0.159058 0.618979 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002579 -0.003042 -0.000879 0.000776 0.003036 -0.000858 2 C -0.003042 0.028422 0.004115 -0.004187 -0.020047 -0.015870 3 H -0.000879 0.004115 -0.000141 0.001324 -0.005138 -0.002708 4 H 0.000776 -0.004187 0.001324 -0.005925 0.003301 -0.000006 5 C 0.003036 -0.020047 -0.005138 0.003301 0.076058 0.019167 6 C -0.000858 -0.015870 -0.002708 -0.000006 0.019167 0.094121 7 H 0.001759 -0.002508 -0.000226 -0.000375 0.008009 0.026520 8 H -0.000929 -0.000298 -0.000237 0.000371 -0.003266 0.015875 9 C -0.001478 0.011619 0.003752 -0.000488 -0.064865 -0.258641 10 H -0.000183 -0.000243 0.000131 -0.000104 -0.003190 0.013084 11 C 0.000405 -0.002647 -0.000436 -0.000148 0.002345 0.059510 12 H -0.000003 0.000333 0.000062 -0.000012 0.000552 0.000577 13 H 0.000070 0.000568 -0.000003 0.000038 0.001156 -0.007740 14 H 0.000017 -0.000437 -0.000053 -0.000020 -0.000615 0.010914 15 C -0.001091 0.002598 -0.001648 0.004034 -0.002531 0.014664 16 H 0.000052 0.001271 0.000553 -0.000476 -0.003163 -0.000237 17 H -0.000183 0.002337 0.000848 -0.000448 0.002835 -0.008241 18 H -0.000170 -0.004323 -0.001572 0.002060 0.005547 0.005264 19 O -0.000915 0.004086 0.000099 0.001125 -0.000154 -0.001046 20 O -0.000565 0.001119 0.000306 -0.000359 -0.005883 -0.000083 21 H 0.000238 -0.001169 -0.000075 -0.000103 0.001421 0.000316 7 8 9 10 11 12 1 H 0.001759 -0.000929 -0.001478 -0.000183 0.000405 -0.000003 2 C -0.002508 -0.000298 0.011619 -0.000243 -0.002647 0.000333 3 H -0.000226 -0.000237 0.003752 0.000131 -0.000436 0.000062 4 H -0.000375 0.000371 -0.000488 -0.000104 -0.000148 -0.000012 5 C 0.008009 -0.003266 -0.064865 -0.003190 0.002345 0.000552 6 C 0.026520 0.015875 -0.258641 0.013084 0.059510 0.000577 7 H 0.007241 -0.001433 -0.031315 -0.000730 0.006338 -0.000537 8 H -0.001433 0.008667 -0.013821 0.001779 0.000431 -0.001008 9 C -0.031315 -0.013821 1.640362 -0.022111 -0.165012 -0.000807 10 H -0.000730 0.001779 -0.022111 -0.073047 0.004041 -0.000862 11 C 0.006338 0.000431 -0.165012 0.004041 0.006026 0.005621 12 H -0.000537 -0.001008 -0.000807 -0.000862 0.005621 0.002841 13 H -0.000272 0.000328 0.004174 0.000570 0.009663 0.000998 14 H 0.000818 -0.000197 -0.031482 -0.000732 0.018466 0.001619 15 C 0.001535 0.000517 0.002782 0.000389 0.000272 -0.000295 16 H -0.001011 -0.000055 -0.001562 0.000020 -0.000115 -0.000012 17 H -0.001591 -0.000091 -0.000798 -0.001442 -0.000477 0.000190 18 H 0.001655 0.000297 0.001652 -0.000142 0.000283 -0.000071 19 O -0.000488 0.000369 0.000430 0.000279 -0.000335 -0.000063 20 O -0.000466 0.000354 -0.000017 0.000156 0.000240 0.000106 21 H 0.000097 -0.000020 -0.000223 -0.000036 -0.000019 -0.000024 13 14 15 16 17 18 1 H 0.000070 0.000017 -0.001091 0.000052 -0.000183 -0.000170 2 C 0.000568 -0.000437 0.002598 0.001271 0.002337 -0.004323 3 H -0.000003 -0.000053 -0.001648 0.000553 0.000848 -0.001572 4 H 0.000038 -0.000020 0.004034 -0.000476 -0.000448 0.002060 5 C 0.001156 -0.000615 -0.002531 -0.003163 0.002835 0.005547 6 C -0.007740 0.010914 0.014664 -0.000237 -0.008241 0.005264 7 H -0.000272 0.000818 0.001535 -0.001011 -0.001591 0.001655 8 H 0.000328 -0.000197 0.000517 -0.000055 -0.000091 0.000297 9 C 0.004174 -0.031482 0.002782 -0.001562 -0.000798 0.001652 10 H 0.000570 -0.000732 0.000389 0.000020 -0.001442 -0.000142 11 C 0.009663 0.018466 0.000272 -0.000115 -0.000477 0.000283 12 H 0.000998 0.001619 -0.000295 -0.000012 0.000190 -0.000071 13 H 0.043927 -0.006702 0.000025 -0.000129 0.000669 0.000049 14 H -0.006702 0.016330 -0.000064 0.000048 -0.000407 0.000075 15 C 0.000025 -0.000064 0.010050 0.001349 -0.004907 -0.004782 16 H -0.000129 0.000048 0.001349 -0.000935 0.001716 -0.000158 17 H 0.000669 -0.000407 -0.004907 0.001716 0.001213 -0.005811 18 H 0.000049 0.000075 -0.004782 -0.000158 -0.005811 0.004314 19 O -0.000348 -0.000009 -0.004281 0.000540 0.000251 -0.002243 20 O 0.000170 -0.000060 0.001530 0.000123 0.000491 -0.000390 21 H -0.000012 0.000018 0.000173 -0.000005 -0.000152 0.000334 19 20 21 1 H -0.000915 -0.000565 0.000238 2 C 0.004086 0.001119 -0.001169 3 H 0.000099 0.000306 -0.000075 4 H 0.001125 -0.000359 -0.000103 5 C -0.000154 -0.005883 0.001421 6 C -0.001046 -0.000083 0.000316 7 H -0.000488 -0.000466 0.000097 8 H 0.000369 0.000354 -0.000020 9 C 0.000430 -0.000017 -0.000223 10 H 0.000279 0.000156 -0.000036 11 C -0.000335 0.000240 -0.000019 12 H -0.000063 0.000106 -0.000024 13 H -0.000348 0.000170 -0.000012 14 H -0.000009 -0.000060 0.000018 15 C -0.004281 0.001530 0.000173 16 H 0.000540 0.000123 -0.000005 17 H 0.000251 0.000491 -0.000152 18 H -0.002243 -0.000390 0.000334 19 O -0.005307 0.002658 -0.000240 20 O 0.002658 0.003722 -0.000590 21 H -0.000240 -0.000590 0.000336 Mulliken charges and spin densities: 1 2 1 H 0.225320 -0.001363 2 C -1.633165 0.001697 3 H 0.235837 -0.001924 4 H 0.301021 0.000379 5 C 2.319361 0.014574 6 C -0.319781 -0.035417 7 H 0.271694 0.013020 8 H 0.327583 0.007633 9 C -0.703080 1.072151 10 H 0.304968 -0.082371 11 C -0.848083 -0.055549 12 H 0.281246 0.009205 13 H 0.307954 0.047199 14 H 0.226562 0.007529 15 C -1.345301 0.020317 16 H 0.283270 -0.002186 17 H 0.270257 -0.013999 18 H 0.258328 0.001868 19 O -0.542986 -0.005591 20 O -0.378121 0.002563 21 H 0.157117 0.000265 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.870988 -0.001211 5 C 2.319361 0.014574 6 C 0.279496 -0.014763 9 C -0.398112 0.989780 11 C -0.032321 0.008383 15 C -0.533446 0.006000 19 O -0.542986 -0.005591 20 O -0.221004 0.002828 Electronic spatial extent (au): = 1114.6403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8827 Y= -1.1025 Z= -0.8283 Tot= 1.6373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7886 YY= -51.3236 ZZ= -50.1890 XY= 0.4527 XZ= -3.1169 YZ= -2.5312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3118 YY= -1.2232 ZZ= -0.0886 XY= 0.4527 XZ= -3.1169 YZ= -2.5312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7747 YYY= 8.0995 ZZZ= -3.1669 XYY= 8.2746 XXY= 12.9257 XXZ= -3.2490 XZZ= 4.0535 YZZ= 5.4273 YYZ= -3.8662 XYZ= -4.6006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -842.3323 YYYY= -373.6104 ZZZZ= -247.5589 XXXY= 25.7192 XXXZ= -19.6735 YYYX= 20.3399 YYYZ= -13.6539 ZZZX= -1.9830 ZZZY= -2.5031 XXYY= -200.1882 XXZZ= -181.1925 YYZZ= -104.3449 XXYZ= -15.3363 YYXZ= -12.7943 ZZXY= 8.7582 N-N= 4.166077479437D+02 E-N=-1.735900629084D+03 KE= 3.844617171195D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.12896 0.04601 0.04302 2 C(13) -0.00176 -1.97543 -0.70488 -0.65893 3 H(1) -0.00001 -0.04393 -0.01567 -0.01465 4 H(1) 0.00062 2.76101 0.98520 0.92097 5 C(13) 0.05510 61.94031 22.10184 20.66106 6 C(13) -0.02731 -30.69948 -10.95434 -10.24024 7 H(1) 0.00634 28.36021 10.11963 9.45995 8 H(1) 0.00698 31.21209 11.13725 10.41123 9 C(13) 0.03845 43.22069 15.42222 14.41687 10 H(1) -0.01335 -59.68671 -21.29770 -19.90934 11 C(13) -0.02700 -30.34806 -10.82894 -10.12302 12 H(1) 0.00883 39.45507 14.07855 13.16080 13 H(1) 0.03022 135.06307 48.19386 45.05219 14 H(1) 0.00585 26.17034 9.33823 8.72949 15 C(13) 0.00182 2.04365 0.72923 0.68169 16 H(1) 0.00004 0.19542 0.06973 0.06519 17 H(1) 0.00016 0.73421 0.26198 0.24491 18 H(1) -0.00008 -0.37971 -0.13549 -0.12666 19 O(17) -0.00062 0.37499 0.13380 0.12508 20 O(17) 0.00146 -0.88512 -0.31583 -0.29524 21 H(1) -0.00004 -0.18894 -0.06742 -0.06302 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002392 -0.002455 0.000063 2 Atom 0.005347 -0.003315 -0.002032 3 Atom 0.002740 -0.000546 -0.002195 4 Atom 0.003200 -0.001682 -0.001518 5 Atom 0.067289 -0.030804 -0.036485 6 Atom 0.011716 -0.007431 -0.004285 7 Atom 0.003885 0.002107 -0.005991 8 Atom 0.001518 -0.008016 0.006498 9 Atom 0.041437 -0.118986 0.077549 10 Atom -0.032761 -0.015472 0.048234 11 Atom -0.005346 0.015231 -0.009884 12 Atom -0.005936 0.005671 0.000265 13 Atom -0.007261 0.015816 -0.008556 14 Atom 0.005855 0.001760 -0.007615 15 Atom 0.009676 -0.007318 -0.002358 16 Atom 0.002600 -0.001507 -0.001093 17 Atom 0.005898 -0.008453 0.002555 18 Atom 0.003268 -0.002875 -0.000393 19 Atom 0.008823 -0.005801 -0.003022 20 Atom -0.002366 0.008397 -0.006031 21 Atom 0.001172 -0.000123 -0.001049 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000471 -0.002754 0.000535 2 Atom -0.003397 -0.004829 0.001954 3 Atom -0.002371 -0.001152 0.000785 4 Atom -0.000107 -0.000790 0.000472 5 Atom 0.042095 0.027892 0.012669 6 Atom -0.004154 -0.009680 0.002974 7 Atom -0.012766 -0.004994 0.006006 8 Atom -0.000807 -0.013333 0.001813 9 Atom 0.512602 0.613291 0.523004 10 Atom 0.046889 -0.007023 -0.036032 11 Atom -0.000110 0.008872 0.003947 12 Atom -0.004645 0.003556 -0.012227 13 Atom -0.001545 0.002001 0.002561 14 Atom -0.013184 -0.000769 0.001209 15 Atom -0.004101 0.001134 0.002114 16 Atom -0.003438 0.003798 -0.002461 17 Atom 0.000400 0.010125 0.002244 18 Atom 0.000385 0.002783 0.000500 19 Atom 0.005237 -0.006201 0.000124 20 Atom 0.008835 0.001635 0.004839 21 Atom 0.001971 -0.000973 -0.000578 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.370 -0.489 -0.457 -0.0415 0.9698 -0.2405 1 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 0.5600 0.2219 0.7982 Bcc 0.0043 2.288 0.816 0.763 0.8274 -0.1016 -0.5523 Baa -0.0047 -0.635 -0.227 -0.212 -0.0499 0.7648 -0.6423 2 C(13) Bbb -0.0042 -0.570 -0.203 -0.190 0.5216 0.5684 0.6363 Bcc 0.0090 1.205 0.430 0.402 0.8517 -0.3033 -0.4273 Baa -0.0025 -1.347 -0.481 -0.449 0.0831 -0.2800 0.9564 3 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 0.4971 0.8434 0.2037 Bcc 0.0043 2.283 0.814 0.761 0.8637 -0.4585 -0.2093 Baa -0.0021 -1.129 -0.403 -0.377 -0.0873 0.7229 -0.6854 4 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.1436 0.6899 0.7095 Bcc 0.0033 1.780 0.635 0.594 0.9858 -0.0365 -0.1641 Baa -0.0476 -6.388 -2.280 -2.131 -0.1962 0.8544 -0.4812 5 C(13) Bbb -0.0426 -5.722 -2.042 -1.909 -0.3644 0.3920 0.8447 Bcc 0.0902 12.110 4.321 4.039 0.9103 0.3411 0.2345 Baa -0.0096 -1.285 -0.458 -0.428 0.2232 -0.6162 0.7553 6 C(13) Bbb -0.0077 -1.036 -0.370 -0.346 0.4117 0.7619 0.4999 Bcc 0.0173 2.321 0.828 0.774 0.8835 -0.1994 -0.4238 Baa -0.0103 -5.489 -1.959 -1.831 0.5109 0.7390 -0.4392 7 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 0.5139 0.1470 0.8452 Bcc 0.0183 9.748 3.478 3.252 0.6892 -0.6575 -0.3046 Baa -0.0097 -5.195 -1.854 -1.733 0.7142 -0.3203 0.6223 8 H(1) Bbb -0.0080 -4.256 -1.518 -1.419 0.2921 0.9444 0.1508 Bcc 0.0177 9.451 3.372 3.152 -0.6360 0.0741 0.7681 Baa -0.5578 -74.853 -26.709 -24.968 0.7232 -0.6760 -0.1416 9 C(13) Bbb -0.5518 -74.041 -26.420 -24.697 -0.3436 -0.5300 0.7753 Bcc 1.1096 148.893 53.129 49.665 0.5991 0.5120 0.6155 Baa -0.0746 -39.789 -14.198 -13.272 0.7257 -0.6703 -0.1552 10 H(1) Bbb 0.0027 1.451 0.518 0.484 0.6308 0.5581 0.5391 Bcc 0.0719 38.338 13.680 12.788 -0.2748 -0.4891 0.8278 Baa -0.0171 -2.293 -0.818 -0.765 -0.6004 -0.0990 0.7935 11 C(13) Bbb 0.0012 0.157 0.056 0.052 0.7968 -0.1575 0.5833 Bcc 0.0159 2.136 0.762 0.713 0.0673 0.9825 0.1734 Baa -0.0096 -5.102 -1.821 -1.702 0.0601 0.6359 0.7694 12 H(1) Bbb -0.0074 -3.959 -1.413 -1.321 0.9671 0.1539 -0.2027 Bcc 0.0170 9.061 3.233 3.023 -0.2472 0.7563 -0.6057 Baa -0.0104 -5.523 -1.971 -1.842 -0.5793 -0.1132 0.8072 13 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.8131 -0.0108 0.5820 Bcc 0.0162 8.622 3.076 2.876 -0.0572 0.9935 0.0983 Baa -0.0096 -5.135 -1.832 -1.713 0.6278 0.7494 -0.2105 14 H(1) Bbb -0.0076 -4.055 -1.447 -1.353 0.1782 0.1249 0.9760 Bcc 0.0172 9.190 3.279 3.066 0.7577 -0.6503 -0.0551 Baa -0.0091 -1.215 -0.434 -0.405 0.2209 0.9187 -0.3273 15 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 0.0252 0.3301 0.9436 Bcc 0.0106 1.428 0.510 0.476 0.9750 -0.2167 0.0498 Baa -0.0038 -2.012 -0.718 -0.671 -0.0375 0.7088 0.7044 16 H(1) Bbb -0.0033 -1.753 -0.626 -0.585 0.6553 0.5496 -0.5181 Bcc 0.0071 3.765 1.344 1.256 0.7544 -0.4422 0.4851 Baa -0.0092 -4.931 -1.759 -1.645 0.2151 0.9088 -0.3575 17 H(1) Bbb -0.0054 -2.871 -1.024 -0.958 -0.6172 0.4102 0.6714 Bcc 0.0146 7.802 2.784 2.602 0.7568 0.0762 0.6492 Baa -0.0030 -1.589 -0.567 -0.530 0.0457 0.9705 -0.2367 18 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 -0.4794 0.2292 0.8471 Bcc 0.0048 2.567 0.916 0.856 0.8764 0.0748 0.4758 Baa -0.0086 0.620 0.221 0.207 -0.4038 0.7853 -0.4692 19 O(17) Bbb -0.0042 0.300 0.107 0.100 0.1587 0.5653 0.8095 Bcc 0.0127 -0.920 -0.328 -0.307 0.9010 0.2524 -0.3529 Baa -0.0082 0.594 0.212 0.198 0.5526 -0.4903 0.6739 20 O(17) Bbb -0.0064 0.461 0.165 0.154 -0.6904 0.1837 0.6997 Bcc 0.0146 -1.055 -0.377 -0.352 0.4669 0.8520 0.2370 Baa -0.0016 -0.850 -0.303 -0.284 -0.6215 0.6811 -0.3871 21 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.0303 0.4728 0.8806 Bcc 0.0029 1.558 0.556 0.520 0.7828 0.5591 -0.2732 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M009\\0,2\H,1.54530047 64,-0.8222499536,-1.9317914268\C,1.7008435312,-1.0003067601,-0.8669598 837\H,1.7631271455,-2.0761738949,-0.7038395326\H,2.6528226503,-0.56252 43599,-0.5689249158\C,0.5569202838,-0.4093980967,-0.0528591457\C,-0.79 40670257,-0.979145746,-0.5509054796\H,-0.6952713269,-2.0665606021,-0.5 133354243\H,-0.8879725615,-0.6997583038,-1.6050677112\C,-2.0042462071, -0.5523750159,0.1988632162\H,-2.2963445297,-1.1242281858,1.0701518531\ C,-2.682200035,0.7406341209,-0.0647048555\H,-2.6877858197,0.9747245277 ,-1.1320166282\H,-2.1617118162,1.5727969891,0.4258697541\H,-3.71110140 67,0.7379765283,0.2960087704\C,0.7529424223,-0.6436101069,1.4377160733 \H,0.7268567495,-1.71273232,1.6518203815\H,-0.0376815071,-0.1566929662 ,2.0065095231\H,1.7123805398,-0.2490817312,1.7658761685\O,0.4208233284 ,0.9941895342,-0.3304371073\O,1.5769540827,1.6933964377,0.123122483\H, 2.0048620259,1.9113909052,-0.7101531124\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-386.794834\S2=0.75489\S2-1=0.\S2A=0.750018\RMSD=5.725e-09\RM SF=6.414e-06\Dipole=0.343663,-0.4257577,-0.3399436\Quadrupole=0.839065 6,-0.8603505,0.0212849,0.3318641,-2.31466,-1.9302499\PG=C01 [X(C6H13O2 )]\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 5 days 2 hours 21 minutes 23.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 01:06:20 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-p09-avtz.chk" ---- M009 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5453004764,-0.8222499536,-1.9317914268 C,0,1.7008435312,-1.0003067601,-0.8669598837 H,0,1.7631271455,-2.0761738949,-0.7038395326 H,0,2.6528226503,-0.5625243599,-0.5689249158 C,0,0.5569202838,-0.4093980967,-0.0528591457 C,0,-0.7940670257,-0.979145746,-0.5509054796 H,0,-0.6952713269,-2.0665606021,-0.5133354243 H,0,-0.8879725615,-0.6997583038,-1.6050677112 C,0,-2.0042462071,-0.5523750159,0.1988632162 H,0,-2.2963445297,-1.1242281858,1.0701518531 C,0,-2.682200035,0.7406341209,-0.0647048555 H,0,-2.6877858197,0.9747245277,-1.1320166282 H,0,-2.1617118162,1.5727969891,0.4258697541 H,0,-3.7111014067,0.7379765283,0.2960087704 C,0,0.7529424223,-0.6436101069,1.4377160733 H,0,0.7268567495,-1.71273232,1.6518203815 H,0,-0.0376815071,-0.1566929662,2.0065095231 H,0,1.7123805398,-0.2490817312,1.7658761685 O,0,0.4208233284,0.9941895342,-0.3304371073 O,0,1.5769540827,1.6933964377,0.123122483 H,0,2.0048620259,1.9113909052,-0.7101531124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5233 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5485 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5215 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4372 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4862 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0823 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4836 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4252 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3839 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0318 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5677 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8059 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2324 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7403 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9102 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5365 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.287 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.768 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.3915 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.5932 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.0369 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.8991 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.2636 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1528 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0043 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0414 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.3036 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 122.1913 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.6965 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.2589 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3939 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.7366 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.0601 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.5934 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.5515 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.8842 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.4477 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.6863 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5677 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5011 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.697 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9277 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3262 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.5497 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.9112 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.6115 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.2722 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.2669 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.4334 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.515 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.9459 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 64.3539 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 54.1134 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -59.9683 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 176.7123 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.2918 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 175.6265 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.3071 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 171.316 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 57.2343 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.0851 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.0891 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.1597 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.73 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 59.4021 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.3491 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.2212 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 172.7854 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.0342 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.3954 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -65.4089 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.6584 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.4383 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -87.178 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 82.3835 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 33.318 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -157.1205 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 151.1507 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -39.2878 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 38.1465 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -79.968 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 159.7095 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -152.3314 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 89.5541 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -30.7684 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 107.6582 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 1.545300 -0.822250 -1.931791 2 6 0 1.700844 -1.000307 -0.866960 3 1 0 1.763127 -2.076174 -0.703840 4 1 0 2.652823 -0.562524 -0.568925 5 6 0 0.556920 -0.409398 -0.052859 6 6 0 -0.794067 -0.979146 -0.550905 7 1 0 -0.695271 -2.066561 -0.513335 8 1 0 -0.887973 -0.699758 -1.605068 9 6 0 -2.004246 -0.552375 0.198863 10 1 0 -2.296345 -1.124228 1.070152 11 6 0 -2.682200 0.740634 -0.064705 12 1 0 -2.687786 0.974725 -1.132017 13 1 0 -2.161712 1.572797 0.425870 14 1 0 -3.711101 0.737977 0.296009 15 6 0 0.752942 -0.643610 1.437716 16 1 0 0.726857 -1.712732 1.651820 17 1 0 -0.037682 -0.156693 2.006510 18 1 0 1.712381 -0.249082 1.765876 19 8 0 0.420823 0.994190 -0.330437 20 8 0 1.576954 1.693396 0.123122 21 1 0 2.004862 1.911391 -0.710153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090763 0.000000 3 H 1.768513 1.089944 0.000000 4 H 1.775237 1.089377 1.760936 0.000000 5 C 2.162806 1.523317 2.157974 2.163927 0.000000 6 C 2.721048 2.514939 2.786773 3.472023 1.548493 7 H 2.929247 2.646378 2.465787 3.670824 2.127489 8 H 2.458164 2.708708 3.120106 3.691836 2.140415 9 C 4.148711 3.881277 4.162924 4.719946 2.577476 10 H 4.884782 4.443565 4.531286 5.243695 3.148532 11 C 4.878563 4.783885 5.301305 5.514973 3.437239 12 H 4.667738 4.819862 5.413127 5.585902 3.688969 13 H 5.003674 4.817842 5.476823 5.359940 3.398417 14 H 5.918375 5.802006 6.235889 6.552781 4.433304 15 C 3.466024 2.517396 2.767485 2.764548 1.521543 16 H 3.782206 2.792929 2.599054 3.156586 2.152554 17 H 4.296395 3.462799 3.778004 3.746515 2.158335 18 H 3.745555 2.737937 3.072513 2.536528 2.160692 19 O 2.669876 2.429881 3.371697 2.731676 1.437230 20 O 3.248407 2.872568 3.863701 2.593376 2.343754 21 H 3.029256 2.931723 3.994890 2.561260 2.813296 6 7 8 9 10 6 C 0.000000 7 H 1.092540 0.000000 8 H 1.094593 1.759875 0.000000 9 C 1.486210 2.124476 2.126489 0.000000 10 H 2.214885 2.441077 3.052947 1.082350 0.000000 11 C 2.599823 3.468357 2.768881 1.483564 2.216866 12 H 2.782350 3.688129 2.503397 2.137873 3.067307 13 H 3.055643 4.034536 3.303275 2.143055 2.776179 14 H 3.489250 4.197106 3.694757 2.141915 2.463461 15 C 2.541739 2.815797 3.457497 3.024098 3.108737 16 H 2.775493 2.614487 3.773740 3.304003 3.134393 17 H 2.790864 3.229495 3.749854 2.700283 2.629534 18 H 3.490380 3.780849 4.281146 4.044852 4.161705 19 O 2.327792 3.263022 2.491403 2.924548 3.719186 20 O 3.635731 4.439072 3.845737 4.227792 4.882450 21 H 4.026731 4.811814 3.998433 4.792640 5.557414 11 12 13 14 15 11 C 0.000000 12 H 1.092696 0.000000 13 H 1.097300 1.749701 0.000000 14 H 1.090302 1.772704 1.764765 0.000000 15 C 3.996699 4.589242 3.798882 4.810402 0.000000 16 H 4.537305 5.160616 4.543290 5.247825 1.090662 17 H 3.476867 4.260693 3.162446 4.149730 1.088899 18 H 4.862397 5.408969 4.485917 5.705169 1.088055 19 O 3.124685 3.210352 2.752503 4.186990 2.432911 20 O 4.368458 4.503318 3.752842 5.376453 2.805129 21 H 4.873995 4.803775 4.331920 5.921275 3.564923 16 17 18 19 20 16 H 0.000000 17 H 1.769628 0.000000 18 H 1.768202 1.768942 0.000000 19 O 3.369039 2.645010 2.758328 0.000000 20 O 3.829007 3.094677 2.547587 1.425217 0.000000 21 H 4.510708 3.978594 3.299077 1.869391 0.961756 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 1.600396 -0.865260 -1.863928 2 6 0 1.724292 -1.033801 -0.793411 3 1 0 1.767978 -2.108556 -0.617425 4 1 0 2.673378 -0.605055 -0.473795 5 6 0 0.566278 -0.419552 -0.017398 6 6 0 -0.777867 -0.977293 -0.546576 7 1 0 -0.694388 -2.065416 -0.494957 8 1 0 -0.839119 -0.708110 -1.605784 9 6 0 -2.002488 -0.527004 0.165015 10 1 0 -2.325868 -1.085642 1.033825 11 6 0 -2.655958 0.771662 -0.130632 12 1 0 -2.629164 0.994282 -1.200074 13 1 0 -2.138286 1.602334 0.365419 14 1 0 -3.694324 0.786067 0.201554 15 6 0 0.718206 -0.640167 1.480380 16 1 0 0.672253 -1.706497 1.704818 17 1 0 -0.081296 -0.137063 2.022028 18 1 0 1.673354 -0.254439 1.830765 19 8 0 0.456247 0.982589 -0.313246 20 8 0 1.608542 1.671787 0.164736 21 1 0 2.061991 1.875287 -0.658639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7440692 1.4696939 1.2414283 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 416.6211540484 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 = 416.6077479437 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p09-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= 0.5024 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) = -386.794833969 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 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 0.13190790D+03 **** Warning!!: The largest beta MO coefficient is 0.14253483D+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= 6.52D+01 9.56D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.41D+00 2.40D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.80D-01 6.92D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 4.44D-03 8.71D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.44D-05 7.75D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 4.00D-07 6.97D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 4.05D-09 5.45D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 3.79D-11 4.60D-07. 4 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 3.59D-13 4.27D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 3.34D-14 1.03D-08. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.97D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 492 with 66 vectors. Isotropic polarizability for W= 0.000000 85.76 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 -- -19.30598 -19.30559 -10.34919 -10.28761 -10.28653 Alpha occ. eigenvalues -- -10.27649 -10.26924 -10.26880 -1.23055 -1.02008 Alpha occ. eigenvalues -- -0.89900 -0.86139 -0.79339 -0.78750 -0.68911 Alpha occ. eigenvalues -- -0.64826 -0.60837 -0.57662 -0.56091 -0.53354 Alpha occ. eigenvalues -- -0.52258 -0.50540 -0.48942 -0.47758 -0.46963 Alpha occ. eigenvalues -- -0.46653 -0.44341 -0.43810 -0.42705 -0.41438 Alpha occ. eigenvalues -- -0.38248 -0.35084 -0.26326 Alpha virt. eigenvalues -- 0.02875 0.03476 0.03881 0.03951 0.05200 Alpha virt. eigenvalues -- 0.05344 0.05812 0.05997 0.06143 0.07437 Alpha virt. eigenvalues -- 0.07826 0.08113 0.08452 0.10001 0.10575 Alpha virt. eigenvalues -- 0.11206 0.11273 0.11957 0.12578 0.12791 Alpha virt. eigenvalues -- 0.13505 0.13647 0.14009 0.14204 0.14597 Alpha virt. eigenvalues -- 0.14805 0.15502 0.15712 0.15863 0.16541 Alpha virt. eigenvalues -- 0.16882 0.17218 0.17676 0.18570 0.19003 Alpha virt. eigenvalues -- 0.19619 0.20728 0.20908 0.21861 0.22871 Alpha virt. eigenvalues -- 0.23316 0.23646 0.23836 0.24318 0.24777 Alpha virt. eigenvalues -- 0.25338 0.25589 0.26758 0.27121 0.27701 Alpha virt. eigenvalues -- 0.28257 0.28608 0.29293 0.29819 0.30327 Alpha virt. eigenvalues -- 0.30705 0.31289 0.31826 0.32580 0.32611 Alpha virt. eigenvalues -- 0.33074 0.33523 0.34455 0.35104 0.35171 Alpha virt. eigenvalues -- 0.35638 0.36318 0.36567 0.37245 0.37472 Alpha virt. eigenvalues -- 0.37856 0.38545 0.38745 0.38821 0.39483 Alpha virt. eigenvalues -- 0.39817 0.40359 0.40505 0.41148 0.41865 Alpha virt. eigenvalues -- 0.42031 0.42550 0.42690 0.43543 0.43857 Alpha virt. eigenvalues -- 0.44420 0.44848 0.45246 0.45514 0.46024 Alpha virt. eigenvalues -- 0.46236 0.46711 0.47146 0.47415 0.48232 Alpha virt. eigenvalues -- 0.48537 0.48930 0.49494 0.50090 0.50687 Alpha virt. eigenvalues -- 0.51171 0.51837 0.52107 0.52343 0.53117 Alpha virt. eigenvalues -- 0.53293 0.54411 0.55051 0.55331 0.55854 Alpha virt. eigenvalues -- 0.56100 0.56456 0.57082 0.57604 0.58198 Alpha virt. eigenvalues -- 0.59070 0.59323 0.60038 0.60736 0.61426 Alpha virt. eigenvalues -- 0.62329 0.62423 0.62740 0.63947 0.64386 Alpha virt. eigenvalues -- 0.64863 0.65318 0.67105 0.67511 0.67911 Alpha virt. eigenvalues -- 0.68496 0.69878 0.70063 0.70760 0.71358 Alpha virt. eigenvalues -- 0.72234 0.72399 0.73553 0.73842 0.75489 Alpha virt. eigenvalues -- 0.76350 0.76852 0.77972 0.78269 0.78593 Alpha virt. eigenvalues -- 0.79111 0.79509 0.80166 0.81287 0.82145 Alpha virt. eigenvalues -- 0.82526 0.82928 0.83256 0.83643 0.85064 Alpha virt. eigenvalues -- 0.85517 0.86042 0.86393 0.87140 0.87303 Alpha virt. eigenvalues -- 0.88030 0.88191 0.89355 0.89622 0.90746 Alpha virt. eigenvalues -- 0.91313 0.91841 0.92306 0.92518 0.93463 Alpha virt. eigenvalues -- 0.93626 0.94715 0.94983 0.95947 0.96336 Alpha virt. eigenvalues -- 0.97000 0.97238 0.97922 0.98511 0.99103 Alpha virt. eigenvalues -- 0.99939 1.00025 1.00694 1.01223 1.02200 Alpha virt. eigenvalues -- 1.02930 1.03044 1.03876 1.04869 1.05759 Alpha virt. eigenvalues -- 1.06252 1.06925 1.07333 1.08753 1.08953 Alpha virt. eigenvalues -- 1.09674 1.10608 1.11180 1.11510 1.12257 Alpha virt. eigenvalues -- 1.13256 1.13496 1.13875 1.14695 1.15074 Alpha virt. eigenvalues -- 1.15925 1.16542 1.17479 1.18360 1.19495 Alpha virt. eigenvalues -- 1.20175 1.20389 1.21688 1.22083 1.22818 Alpha virt. eigenvalues -- 1.23467 1.23913 1.24875 1.25160 1.26881 Alpha virt. eigenvalues -- 1.27425 1.28075 1.28811 1.29307 1.29859 Alpha virt. eigenvalues -- 1.30647 1.32228 1.32587 1.33224 1.33697 Alpha virt. eigenvalues -- 1.34944 1.35946 1.36393 1.37093 1.38830 Alpha virt. eigenvalues -- 1.39184 1.39920 1.40113 1.40412 1.41203 Alpha virt. eigenvalues -- 1.43443 1.44084 1.44728 1.44926 1.46015 Alpha virt. eigenvalues -- 1.46850 1.47600 1.47842 1.48228 1.49446 Alpha virt. eigenvalues -- 1.50468 1.50976 1.51934 1.52338 1.53495 Alpha virt. eigenvalues -- 1.53877 1.54324 1.55093 1.56214 1.56778 Alpha virt. eigenvalues -- 1.57569 1.57899 1.58960 1.59254 1.59439 Alpha virt. eigenvalues -- 1.59996 1.60932 1.61521 1.62540 1.63578 Alpha virt. eigenvalues -- 1.63823 1.63933 1.64200 1.64742 1.64987 Alpha virt. eigenvalues -- 1.66371 1.67779 1.68944 1.69142 1.69725 Alpha virt. eigenvalues -- 1.70989 1.71531 1.71762 1.72648 1.73760 Alpha virt. eigenvalues -- 1.74887 1.75485 1.75777 1.76410 1.76944 Alpha virt. eigenvalues -- 1.79025 1.79718 1.80420 1.80834 1.81801 Alpha virt. eigenvalues -- 1.82697 1.83626 1.83995 1.84382 1.85540 Alpha virt. eigenvalues -- 1.86089 1.88035 1.88340 1.88984 1.89834 Alpha virt. eigenvalues -- 1.90409 1.92449 1.93676 1.94421 1.94830 Alpha virt. eigenvalues -- 1.95371 1.95937 1.97872 1.98057 1.99851 Alpha virt. eigenvalues -- 2.00211 2.01154 2.02223 2.03318 2.05233 Alpha virt. eigenvalues -- 2.05428 2.06606 2.07047 2.08250 2.10019 Alpha virt. eigenvalues -- 2.11858 2.12199 2.12852 2.13900 2.14833 Alpha virt. eigenvalues -- 2.15264 2.16880 2.17376 2.17857 2.18530 Alpha virt. eigenvalues -- 2.19534 2.19891 2.21378 2.22334 2.25277 Alpha virt. eigenvalues -- 2.26534 2.26825 2.27032 2.29137 2.29395 Alpha virt. eigenvalues -- 2.31327 2.32739 2.34512 2.35827 2.36884 Alpha virt. eigenvalues -- 2.37591 2.38827 2.40075 2.40398 2.42015 Alpha virt. eigenvalues -- 2.43724 2.45082 2.45512 2.49068 2.49961 Alpha virt. eigenvalues -- 2.52750 2.54046 2.55693 2.57922 2.58829 Alpha virt. eigenvalues -- 2.61027 2.61360 2.65603 2.71182 2.71929 Alpha virt. eigenvalues -- 2.72890 2.74579 2.76224 2.77878 2.80009 Alpha virt. eigenvalues -- 2.83103 2.85149 2.88397 2.89851 2.93601 Alpha virt. eigenvalues -- 2.97858 2.98892 3.01799 3.04203 3.06319 Alpha virt. eigenvalues -- 3.08901 3.11793 3.12663 3.14352 3.17744 Alpha virt. eigenvalues -- 3.18783 3.20923 3.23211 3.24380 3.26481 Alpha virt. eigenvalues -- 3.26587 3.29355 3.30956 3.32370 3.34334 Alpha virt. eigenvalues -- 3.35162 3.36359 3.38661 3.40182 3.40737 Alpha virt. eigenvalues -- 3.42151 3.43025 3.43504 3.43650 3.44589 Alpha virt. eigenvalues -- 3.46070 3.47304 3.48930 3.50935 3.51266 Alpha virt. eigenvalues -- 3.52408 3.54325 3.54780 3.55833 3.57069 Alpha virt. eigenvalues -- 3.57679 3.59616 3.60197 3.61294 3.62132 Alpha virt. eigenvalues -- 3.63222 3.64267 3.65732 3.67043 3.67557 Alpha virt. eigenvalues -- 3.68014 3.68907 3.69531 3.71234 3.72502 Alpha virt. eigenvalues -- 3.74251 3.74620 3.75782 3.76565 3.77079 Alpha virt. eigenvalues -- 3.78442 3.79378 3.80921 3.81958 3.82690 Alpha virt. eigenvalues -- 3.83971 3.86178 3.87336 3.87844 3.88483 Alpha virt. eigenvalues -- 3.89923 3.91119 3.92001 3.93235 3.94891 Alpha virt. eigenvalues -- 3.95229 3.97898 3.98943 3.99467 4.00585 Alpha virt. eigenvalues -- 4.02383 4.03041 4.04080 4.05519 4.05916 Alpha virt. eigenvalues -- 4.07401 4.07833 4.09790 4.10674 4.13267 Alpha virt. eigenvalues -- 4.14256 4.14464 4.16135 4.17008 4.17974 Alpha virt. eigenvalues -- 4.19010 4.19844 4.21418 4.23499 4.24298 Alpha virt. eigenvalues -- 4.25712 4.28015 4.28915 4.30984 4.32174 Alpha virt. eigenvalues -- 4.33283 4.34734 4.36176 4.36970 4.39187 Alpha virt. eigenvalues -- 4.41834 4.42856 4.43584 4.46028 4.46852 Alpha virt. eigenvalues -- 4.48757 4.49245 4.50405 4.51335 4.52764 Alpha virt. eigenvalues -- 4.54150 4.56217 4.56727 4.58953 4.60573 Alpha virt. eigenvalues -- 4.61168 4.62381 4.63112 4.65389 4.65905 Alpha virt. eigenvalues -- 4.66898 4.67372 4.69165 4.69982 4.72633 Alpha virt. eigenvalues -- 4.73429 4.74512 4.76123 4.78209 4.79787 Alpha virt. eigenvalues -- 4.81994 4.83229 4.85353 4.87092 4.88379 Alpha virt. eigenvalues -- 4.89156 4.91181 4.93212 4.94952 4.96978 Alpha virt. eigenvalues -- 4.97373 4.99088 5.01669 5.03418 5.04294 Alpha virt. eigenvalues -- 5.05083 5.06109 5.07283 5.09169 5.11594 Alpha virt. eigenvalues -- 5.12270 5.14243 5.15515 5.17001 5.17511 Alpha virt. eigenvalues -- 5.18568 5.20265 5.22464 5.22733 5.24896 Alpha virt. eigenvalues -- 5.26625 5.27328 5.27401 5.29317 5.30447 Alpha virt. eigenvalues -- 5.31271 5.32345 5.35331 5.35809 5.37005 Alpha virt. eigenvalues -- 5.41539 5.42190 5.44692 5.45898 5.46846 Alpha virt. eigenvalues -- 5.50567 5.53485 5.55089 5.56618 5.58885 Alpha virt. eigenvalues -- 5.59483 5.61567 5.65848 5.68045 5.71340 Alpha virt. eigenvalues -- 5.79173 5.80273 5.83572 5.85799 5.86599 Alpha virt. eigenvalues -- 5.90148 5.92804 5.93805 5.96155 5.98219 Alpha virt. eigenvalues -- 5.98685 5.99774 6.04848 6.06823 6.07696 Alpha virt. eigenvalues -- 6.13109 6.14271 6.23554 6.32750 6.36584 Alpha virt. eigenvalues -- 6.39805 6.40838 6.47478 6.50474 6.54829 Alpha virt. eigenvalues -- 6.59412 6.60656 6.64962 6.67847 6.69645 Alpha virt. eigenvalues -- 6.73664 6.74344 6.75857 6.82203 6.86631 Alpha virt. eigenvalues -- 6.94761 6.97549 6.99635 7.03965 7.06950 Alpha virt. eigenvalues -- 7.14706 7.18004 7.22419 7.36328 7.43114 Alpha virt. eigenvalues -- 7.54751 7.68187 7.79440 7.88160 8.26420 Alpha virt. eigenvalues -- 8.44300 15.57406 15.90989 16.34037 17.18131 Alpha virt. eigenvalues -- 17.52295 17.91290 18.88550 19.73968 Beta occ. eigenvalues -- -19.30591 -19.30564 -10.34785 -10.28744 -10.27649 Beta occ. eigenvalues -- -10.27649 -10.26951 -10.26918 -1.23038 -1.01912 Beta occ. eigenvalues -- -0.89087 -0.84938 -0.79299 -0.78514 -0.67748 Beta occ. eigenvalues -- -0.63564 -0.60777 -0.57362 -0.55670 -0.53003 Beta occ. eigenvalues -- -0.51834 -0.50228 -0.47712 -0.47572 -0.46823 Beta occ. eigenvalues -- -0.46445 -0.44218 -0.43290 -0.42188 -0.40838 Beta occ. eigenvalues -- -0.38217 -0.35051 Beta virt. eigenvalues -- 0.02494 0.03039 0.03776 0.04086 0.04147 Beta virt. eigenvalues -- 0.05373 0.05605 0.06023 0.06324 0.06428 Beta virt. eigenvalues -- 0.07641 0.08048 0.08381 0.08717 0.10146 Beta virt. eigenvalues -- 0.10762 0.11355 0.11923 0.12279 0.12759 Beta virt. eigenvalues -- 0.13049 0.13651 0.13839 0.14169 0.14510 Beta virt. eigenvalues -- 0.14770 0.14962 0.15765 0.15944 0.16223 Beta virt. eigenvalues -- 0.16781 0.17288 0.17381 0.17974 0.18732 Beta virt. eigenvalues -- 0.19214 0.19777 0.20924 0.21005 0.22038 Beta virt. eigenvalues -- 0.23162 0.23556 0.23876 0.23969 0.24504 Beta virt. eigenvalues -- 0.24973 0.25643 0.25948 0.27026 0.27443 Beta virt. eigenvalues -- 0.27840 0.28522 0.28754 0.29623 0.29974 Beta virt. eigenvalues -- 0.30522 0.30971 0.31377 0.32078 0.32725 Beta virt. eigenvalues -- 0.32999 0.33253 0.33692 0.34641 0.35238 Beta virt. eigenvalues -- 0.35479 0.35766 0.36526 0.36694 0.37373 Beta virt. eigenvalues -- 0.37613 0.38020 0.38759 0.38879 0.39103 Beta virt. eigenvalues -- 0.39629 0.40074 0.40407 0.40705 0.41380 Beta virt. eigenvalues -- 0.41946 0.42262 0.42665 0.42785 0.43668 Beta virt. eigenvalues -- 0.44146 0.44724 0.45010 0.45390 0.45742 Beta virt. eigenvalues -- 0.46144 0.46364 0.46749 0.47348 0.47488 Beta virt. eigenvalues -- 0.48668 0.48841 0.49135 0.49590 0.50228 Beta virt. eigenvalues -- 0.50978 0.51349 0.51909 0.52212 0.52399 Beta virt. eigenvalues -- 0.53264 0.53554 0.54483 0.55127 0.55503 Beta virt. eigenvalues -- 0.56041 0.56258 0.56602 0.57205 0.57651 Beta virt. eigenvalues -- 0.58310 0.59277 0.59457 0.60082 0.61067 Beta virt. eigenvalues -- 0.61462 0.62523 0.62712 0.62882 0.64032 Beta virt. eigenvalues -- 0.64515 0.64980 0.65393 0.67206 0.67581 Beta virt. eigenvalues -- 0.67984 0.68558 0.70060 0.70155 0.70784 Beta virt. eigenvalues -- 0.71823 0.72252 0.72474 0.73586 0.73994 Beta virt. eigenvalues -- 0.75592 0.76375 0.76944 0.78128 0.78442 Beta virt. eigenvalues -- 0.78656 0.79191 0.79658 0.80215 0.81334 Beta virt. eigenvalues -- 0.82185 0.82601 0.83063 0.83290 0.83717 Beta virt. eigenvalues -- 0.85085 0.85586 0.86048 0.86499 0.87253 Beta virt. eigenvalues -- 0.87380 0.88089 0.88320 0.89432 0.89711 Beta virt. eigenvalues -- 0.90813 0.91370 0.91888 0.92374 0.92554 Beta virt. eigenvalues -- 0.93531 0.93706 0.94793 0.95212 0.96116 Beta virt. eigenvalues -- 0.96364 0.97030 0.97365 0.97958 0.98642 Beta virt. eigenvalues -- 0.99213 1.00067 1.00105 1.00728 1.01391 Beta virt. eigenvalues -- 1.02220 1.02937 1.03105 1.04047 1.04911 Beta virt. eigenvalues -- 1.05851 1.06310 1.07244 1.07501 1.08780 Beta virt. eigenvalues -- 1.09032 1.09740 1.10693 1.11324 1.11577 Beta virt. eigenvalues -- 1.12258 1.13456 1.13545 1.13960 1.14831 Beta virt. eigenvalues -- 1.15297 1.15983 1.16709 1.17655 1.18493 Beta virt. eigenvalues -- 1.19581 1.20204 1.20445 1.21702 1.22284 Beta virt. eigenvalues -- 1.22944 1.23518 1.24146 1.24869 1.25172 Beta virt. eigenvalues -- 1.26954 1.27488 1.28091 1.28949 1.29401 Beta virt. eigenvalues -- 1.29960 1.30652 1.32295 1.32636 1.33301 Beta virt. eigenvalues -- 1.33818 1.35007 1.35965 1.36475 1.37117 Beta virt. eigenvalues -- 1.38958 1.39189 1.39955 1.40216 1.40412 Beta virt. eigenvalues -- 1.41273 1.43685 1.44183 1.44850 1.45096 Beta virt. eigenvalues -- 1.46102 1.46937 1.47679 1.47882 1.48285 Beta virt. eigenvalues -- 1.49576 1.50520 1.51052 1.52087 1.52544 Beta virt. eigenvalues -- 1.53686 1.54063 1.54369 1.55201 1.56440 Beta virt. eigenvalues -- 1.56937 1.57755 1.58131 1.59014 1.59331 Beta virt. eigenvalues -- 1.59560 1.60265 1.61042 1.61746 1.62654 Beta virt. eigenvalues -- 1.63587 1.63896 1.64127 1.64364 1.64877 Beta virt. eigenvalues -- 1.65177 1.66624 1.67874 1.68992 1.69331 Beta virt. eigenvalues -- 1.69833 1.71126 1.71728 1.72013 1.72741 Beta virt. eigenvalues -- 1.73875 1.75113 1.75555 1.75980 1.76507 Beta virt. eigenvalues -- 1.77009 1.79163 1.79793 1.80632 1.80934 Beta virt. eigenvalues -- 1.81916 1.82964 1.83770 1.84239 1.84543 Beta virt. eigenvalues -- 1.85609 1.86240 1.88132 1.88519 1.89111 Beta virt. eigenvalues -- 1.90102 1.90634 1.92538 1.93741 1.94581 Beta virt. eigenvalues -- 1.94917 1.95615 1.96183 1.98124 1.98243 Beta virt. eigenvalues -- 2.00098 2.00464 2.01375 2.02336 2.03533 Beta virt. eigenvalues -- 2.05346 2.05534 2.06703 2.07235 2.08282 Beta virt. eigenvalues -- 2.10140 2.12129 2.12377 2.12981 2.13990 Beta virt. eigenvalues -- 2.15128 2.15441 2.17024 2.17487 2.17985 Beta virt. eigenvalues -- 2.18678 2.19652 2.20102 2.21681 2.22364 Beta virt. eigenvalues -- 2.25406 2.26603 2.26976 2.27265 2.29244 Beta virt. eigenvalues -- 2.29670 2.31426 2.33055 2.34730 2.36152 Beta virt. eigenvalues -- 2.37135 2.37991 2.39057 2.40209 2.40646 Beta virt. eigenvalues -- 2.42174 2.43889 2.45190 2.45672 2.49259 Beta virt. eigenvalues -- 2.50030 2.52929 2.54136 2.55805 2.58211 Beta virt. eigenvalues -- 2.58891 2.61094 2.61441 2.65695 2.71379 Beta virt. eigenvalues -- 2.71997 2.73184 2.74871 2.76369 2.78279 Beta virt. eigenvalues -- 2.80165 2.83159 2.85400 2.88713 2.90038 Beta virt. eigenvalues -- 2.93799 2.98324 2.99154 3.01936 3.04388 Beta virt. eigenvalues -- 3.06747 3.09163 3.12072 3.13177 3.16519 Beta virt. eigenvalues -- 3.18038 3.19079 3.21170 3.23890 3.25259 Beta virt. eigenvalues -- 3.26736 3.27827 3.29930 3.31283 3.32777 Beta virt. eigenvalues -- 3.34954 3.35680 3.36773 3.38896 3.40654 Beta virt. eigenvalues -- 3.40936 3.42279 3.43862 3.43927 3.44465 Beta virt. eigenvalues -- 3.45103 3.46718 3.47492 3.49319 3.51265 Beta virt. eigenvalues -- 3.51869 3.52662 3.54596 3.55200 3.55947 Beta virt. eigenvalues -- 3.57336 3.57890 3.59917 3.60703 3.61432 Beta virt. eigenvalues -- 3.62605 3.63582 3.64532 3.66103 3.67416 Beta virt. eigenvalues -- 3.68300 3.68581 3.69493 3.69939 3.71531 Beta virt. eigenvalues -- 3.72916 3.74631 3.75026 3.76206 3.77230 Beta virt. eigenvalues -- 3.77422 3.78919 3.79953 3.81317 3.82430 Beta virt. eigenvalues -- 3.83177 3.84223 3.86362 3.87499 3.88404 Beta virt. eigenvalues -- 3.89062 3.90834 3.91320 3.92441 3.93747 Beta virt. eigenvalues -- 3.95329 3.95714 3.98079 3.99234 3.99800 Beta virt. eigenvalues -- 4.00976 4.02473 4.03386 4.04233 4.05909 Beta virt. eigenvalues -- 4.06142 4.07554 4.08088 4.10215 4.11361 Beta virt. eigenvalues -- 4.13513 4.14385 4.14746 4.16705 4.17312 Beta virt. eigenvalues -- 4.18415 4.19338 4.20693 4.21727 4.23953 Beta virt. eigenvalues -- 4.24593 4.26199 4.28306 4.29182 4.31119 Beta virt. eigenvalues -- 4.32552 4.33563 4.35193 4.36410 4.37421 Beta virt. eigenvalues -- 4.39423 4.42028 4.43376 4.43901 4.46274 Beta virt. eigenvalues -- 4.47179 4.49029 4.49500 4.50822 4.51635 Beta virt. eigenvalues -- 4.53017 4.54461 4.56448 4.57120 4.59207 Beta virt. eigenvalues -- 4.60907 4.61398 4.62532 4.63487 4.65534 Beta virt. eigenvalues -- 4.66155 4.67242 4.67645 4.69322 4.70183 Beta virt. eigenvalues -- 4.72974 4.73675 4.74684 4.76388 4.78322 Beta virt. eigenvalues -- 4.79950 4.82294 4.83396 4.85491 4.87263 Beta virt. eigenvalues -- 4.88559 4.89519 4.91361 4.93675 4.95234 Beta virt. eigenvalues -- 4.97208 4.97624 4.99328 5.01869 5.03649 Beta virt. eigenvalues -- 5.04579 5.05283 5.06564 5.07628 5.09510 Beta virt. eigenvalues -- 5.11728 5.12552 5.14488 5.15683 5.17225 Beta virt. eigenvalues -- 5.17848 5.18898 5.20523 5.22593 5.23018 Beta virt. eigenvalues -- 5.25190 5.26858 5.27454 5.27605 5.29547 Beta virt. eigenvalues -- 5.30675 5.31457 5.32620 5.35474 5.35939 Beta virt. eigenvalues -- 5.37173 5.41678 5.42547 5.44896 5.46073 Beta virt. eigenvalues -- 5.46979 5.50721 5.53750 5.55186 5.56873 Beta virt. eigenvalues -- 5.59170 5.59693 5.61694 5.65959 5.68318 Beta virt. eigenvalues -- 5.71386 5.79605 5.80655 5.83640 5.85991 Beta virt. eigenvalues -- 5.86652 5.90301 5.92867 5.94173 5.96268 Beta virt. eigenvalues -- 5.98534 5.98874 5.99902 6.04926 6.07028 Beta virt. eigenvalues -- 6.07814 6.13331 6.14442 6.23575 6.32828 Beta virt. eigenvalues -- 6.36999 6.39826 6.41110 6.47520 6.50499 Beta virt. eigenvalues -- 6.55097 6.59463 6.60737 6.64990 6.67867 Beta virt. eigenvalues -- 6.69659 6.73675 6.74379 6.75867 6.82207 Beta virt. eigenvalues -- 6.86639 6.94774 6.97555 6.99648 7.03984 Beta virt. eigenvalues -- 7.06956 7.14721 7.18017 7.22431 7.36338 Beta virt. eigenvalues -- 7.43119 7.54744 7.68185 7.79448 7.88163 Beta virt. eigenvalues -- 8.26430 8.44302 15.57415 15.91230 16.35468 Beta virt. eigenvalues -- 17.18131 17.52537 17.91295 18.88728 19.74171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419234 0.508745 0.011298 -0.013681 -0.075597 -0.047084 2 C 0.508745 7.003177 0.459566 0.426390 -0.489136 -0.060912 3 H 0.011298 0.459566 0.381087 -0.010175 0.002312 -0.032990 4 H -0.013681 0.426390 -0.010175 0.395047 -0.080339 0.026905 5 C -0.075597 -0.489136 0.002312 -0.080339 5.964853 -0.304090 6 C -0.047084 -0.060912 -0.032990 0.026905 -0.304090 6.146760 7 H -0.005362 0.006165 -0.015693 0.008298 -0.081522 0.506981 8 H -0.047444 -0.134953 -0.009800 -0.001951 -0.101933 0.469106 9 C 0.008397 0.010290 0.011554 -0.005736 0.139376 -0.362468 10 H -0.000585 0.000782 -0.000091 -0.000123 -0.030669 -0.027185 11 C -0.000668 -0.000707 -0.000605 0.001609 0.009307 0.043233 12 H -0.000026 0.002738 0.000180 0.000116 -0.001172 -0.014042 13 H -0.000515 -0.002779 -0.000113 0.000189 0.002860 -0.010196 14 H 0.000109 0.000176 -0.000013 0.000076 -0.001959 0.009719 15 C -0.001788 -0.109999 -0.022671 -0.040898 -0.517562 -0.066144 16 H -0.004076 -0.037909 -0.003316 -0.001337 0.032256 0.009894 17 H 0.002876 0.017917 0.003179 -0.005314 -0.064127 -0.076230 18 H -0.003439 -0.043957 -0.005054 -0.008285 -0.081681 0.010759 19 O 0.030503 0.085696 -0.001912 -0.001903 -0.505513 0.068513 20 O -0.009616 -0.038320 -0.002009 0.004261 -0.109008 0.032075 21 H 0.003399 0.030194 -0.000568 0.005830 -0.026016 -0.002823 7 8 9 10 11 12 1 H -0.005362 -0.047444 0.008397 -0.000585 -0.000668 -0.000026 2 C 0.006165 -0.134953 0.010290 0.000782 -0.000707 0.002738 3 H -0.015693 -0.009800 0.011554 -0.000091 -0.000605 0.000180 4 H 0.008298 -0.001951 -0.005736 -0.000123 0.001609 0.000116 5 C -0.081522 -0.101933 0.139376 -0.030669 0.009307 -0.001172 6 C 0.506981 0.469106 -0.362468 -0.027185 0.043233 -0.014042 7 H 0.472783 0.014221 -0.207416 0.012577 0.019311 0.000921 8 H 0.014221 0.572922 -0.146006 0.016964 -0.029835 0.003467 9 C -0.207416 -0.146006 7.269949 0.239637 -0.198412 0.008126 10 H 0.012577 0.016964 0.239637 0.514394 -0.049013 0.005561 11 C 0.019311 -0.029835 -0.198412 -0.049013 5.894542 0.364569 12 H 0.000921 0.003467 0.008126 0.005561 0.364569 0.337126 13 H -0.000459 0.004707 0.030699 0.001617 0.324548 0.006304 14 H 0.000851 -0.005578 -0.082320 -0.017206 0.494944 -0.000463 15 C 0.007384 0.053613 -0.021695 0.022352 -0.007633 0.000977 16 H -0.003010 0.008485 -0.008970 -0.002825 0.000068 0.000042 17 H -0.010189 -0.004358 0.012142 0.002108 -0.006062 0.000078 18 H 0.002826 0.005091 0.002209 0.001900 0.000099 -0.000095 19 O 0.001549 0.003398 0.004935 0.006228 -0.011301 0.007036 20 O -0.001921 0.003286 -0.000804 -0.001488 -0.001808 -0.002520 21 H 0.000011 -0.000985 -0.000405 0.000097 0.001898 -0.000168 13 14 15 16 17 18 1 H -0.000515 0.000109 -0.001788 -0.004076 0.002876 -0.003439 2 C -0.002779 0.000176 -0.109999 -0.037909 0.017917 -0.043957 3 H -0.000113 -0.000013 -0.022671 -0.003316 0.003179 -0.005054 4 H 0.000189 0.000076 -0.040898 -0.001337 -0.005314 -0.008285 5 C 0.002860 -0.001959 -0.517562 0.032256 -0.064127 -0.081681 6 C -0.010196 0.009719 -0.066144 0.009894 -0.076230 0.010759 7 H -0.000459 0.000851 0.007384 -0.003010 -0.010189 0.002826 8 H 0.004707 -0.005578 0.053613 0.008485 -0.004358 0.005091 9 C 0.030699 -0.082320 -0.021695 -0.008970 0.012142 0.002209 10 H 0.001617 -0.017206 0.022352 -0.002825 0.002108 0.001900 11 C 0.324548 0.494944 -0.007633 0.000068 -0.006062 0.000099 12 H 0.006304 -0.000463 0.000977 0.000042 0.000078 -0.000095 13 H 0.343928 -0.013313 0.000150 0.000297 0.001388 -0.000163 14 H -0.013313 0.392839 -0.001433 0.000032 -0.000829 -0.000130 15 C 0.000150 -0.001433 6.658921 0.353676 0.452654 0.478861 16 H 0.000297 0.000032 0.353676 0.404616 -0.029279 -0.006688 17 H 0.001388 -0.000829 0.452654 -0.029279 0.421626 0.004864 18 H -0.000163 -0.000130 0.478861 -0.006688 0.004864 0.382119 19 O 0.000392 -0.002566 0.123748 -0.006541 0.026322 0.011107 20 O 0.002132 0.000401 -0.013600 0.012951 -0.019451 -0.010132 21 H 0.000373 0.000099 -0.003614 -0.001637 0.000429 0.001461 19 20 21 1 H 0.030503 -0.009616 0.003399 2 C 0.085696 -0.038320 0.030194 3 H -0.001912 -0.002009 -0.000568 4 H -0.001903 0.004261 0.005830 5 C -0.505513 -0.109008 -0.026016 6 C 0.068513 0.032075 -0.002823 7 H 0.001549 -0.001921 0.000011 8 H 0.003398 0.003286 -0.000985 9 C 0.004935 -0.000804 -0.000405 10 H 0.006228 -0.001488 0.000097 11 C -0.011301 -0.001808 0.001898 12 H 0.007036 -0.002520 -0.000168 13 H 0.000392 0.002132 0.000373 14 H -0.002566 0.000401 0.000099 15 C 0.123748 -0.013600 -0.003614 16 H -0.006541 0.012951 -0.001637 17 H 0.026322 -0.019451 0.000429 18 H 0.011107 -0.010132 0.001461 19 O 8.899032 -0.253006 0.057271 20 O -0.253006 8.627642 0.159058 21 H 0.057271 0.159058 0.618979 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002579 -0.003042 -0.000879 0.000776 0.003036 -0.000858 2 C -0.003042 0.028422 0.004115 -0.004187 -0.020047 -0.015870 3 H -0.000879 0.004115 -0.000141 0.001324 -0.005138 -0.002708 4 H 0.000776 -0.004187 0.001324 -0.005925 0.003301 -0.000006 5 C 0.003036 -0.020047 -0.005138 0.003301 0.076058 0.019167 6 C -0.000858 -0.015870 -0.002708 -0.000006 0.019167 0.094121 7 H 0.001759 -0.002508 -0.000226 -0.000375 0.008009 0.026520 8 H -0.000929 -0.000298 -0.000237 0.000371 -0.003266 0.015875 9 C -0.001478 0.011619 0.003752 -0.000488 -0.064865 -0.258641 10 H -0.000183 -0.000243 0.000131 -0.000104 -0.003190 0.013084 11 C 0.000405 -0.002647 -0.000436 -0.000148 0.002345 0.059510 12 H -0.000003 0.000333 0.000062 -0.000012 0.000552 0.000577 13 H 0.000070 0.000568 -0.000003 0.000038 0.001156 -0.007740 14 H 0.000017 -0.000437 -0.000053 -0.000020 -0.000615 0.010914 15 C -0.001091 0.002598 -0.001648 0.004034 -0.002531 0.014664 16 H 0.000052 0.001271 0.000553 -0.000476 -0.003163 -0.000237 17 H -0.000183 0.002337 0.000848 -0.000448 0.002835 -0.008241 18 H -0.000170 -0.004323 -0.001572 0.002060 0.005547 0.005264 19 O -0.000915 0.004086 0.000099 0.001125 -0.000154 -0.001046 20 O -0.000565 0.001119 0.000306 -0.000359 -0.005883 -0.000083 21 H 0.000238 -0.001169 -0.000075 -0.000103 0.001421 0.000316 7 8 9 10 11 12 1 H 0.001759 -0.000929 -0.001478 -0.000183 0.000405 -0.000003 2 C -0.002508 -0.000298 0.011619 -0.000243 -0.002647 0.000333 3 H -0.000226 -0.000237 0.003752 0.000131 -0.000436 0.000062 4 H -0.000375 0.000371 -0.000488 -0.000104 -0.000148 -0.000012 5 C 0.008009 -0.003266 -0.064865 -0.003190 0.002345 0.000552 6 C 0.026520 0.015875 -0.258641 0.013084 0.059510 0.000577 7 H 0.007241 -0.001433 -0.031315 -0.000730 0.006338 -0.000537 8 H -0.001433 0.008667 -0.013821 0.001779 0.000431 -0.001008 9 C -0.031315 -0.013821 1.640362 -0.022111 -0.165012 -0.000807 10 H -0.000730 0.001779 -0.022111 -0.073047 0.004041 -0.000862 11 C 0.006338 0.000431 -0.165012 0.004041 0.006026 0.005621 12 H -0.000537 -0.001008 -0.000807 -0.000862 0.005621 0.002841 13 H -0.000272 0.000328 0.004174 0.000570 0.009663 0.000998 14 H 0.000818 -0.000197 -0.031482 -0.000732 0.018466 0.001619 15 C 0.001535 0.000517 0.002782 0.000389 0.000272 -0.000295 16 H -0.001011 -0.000055 -0.001562 0.000020 -0.000115 -0.000012 17 H -0.001591 -0.000091 -0.000798 -0.001442 -0.000477 0.000190 18 H 0.001655 0.000297 0.001652 -0.000142 0.000283 -0.000071 19 O -0.000488 0.000369 0.000430 0.000279 -0.000335 -0.000063 20 O -0.000466 0.000354 -0.000017 0.000156 0.000240 0.000106 21 H 0.000097 -0.000020 -0.000223 -0.000036 -0.000019 -0.000024 13 14 15 16 17 18 1 H 0.000070 0.000017 -0.001091 0.000052 -0.000183 -0.000170 2 C 0.000568 -0.000437 0.002598 0.001271 0.002337 -0.004323 3 H -0.000003 -0.000053 -0.001648 0.000553 0.000848 -0.001572 4 H 0.000038 -0.000020 0.004034 -0.000476 -0.000448 0.002060 5 C 0.001156 -0.000615 -0.002531 -0.003163 0.002835 0.005547 6 C -0.007740 0.010914 0.014664 -0.000237 -0.008241 0.005264 7 H -0.000272 0.000818 0.001535 -0.001011 -0.001591 0.001655 8 H 0.000328 -0.000197 0.000517 -0.000055 -0.000091 0.000297 9 C 0.004174 -0.031482 0.002782 -0.001562 -0.000798 0.001652 10 H 0.000570 -0.000732 0.000389 0.000020 -0.001442 -0.000142 11 C 0.009663 0.018466 0.000272 -0.000115 -0.000477 0.000283 12 H 0.000998 0.001619 -0.000295 -0.000012 0.000190 -0.000071 13 H 0.043927 -0.006702 0.000025 -0.000129 0.000669 0.000049 14 H -0.006702 0.016330 -0.000064 0.000048 -0.000407 0.000075 15 C 0.000025 -0.000064 0.010050 0.001349 -0.004907 -0.004782 16 H -0.000129 0.000048 0.001349 -0.000935 0.001716 -0.000158 17 H 0.000669 -0.000407 -0.004907 0.001716 0.001213 -0.005811 18 H 0.000049 0.000075 -0.004782 -0.000158 -0.005811 0.004314 19 O -0.000348 -0.000009 -0.004281 0.000540 0.000251 -0.002243 20 O 0.000170 -0.000060 0.001530 0.000123 0.000491 -0.000390 21 H -0.000012 0.000018 0.000173 -0.000005 -0.000152 0.000334 19 20 21 1 H -0.000915 -0.000565 0.000238 2 C 0.004086 0.001119 -0.001169 3 H 0.000099 0.000306 -0.000075 4 H 0.001125 -0.000359 -0.000103 5 C -0.000154 -0.005883 0.001421 6 C -0.001046 -0.000083 0.000316 7 H -0.000488 -0.000466 0.000097 8 H 0.000369 0.000354 -0.000020 9 C 0.000430 -0.000017 -0.000223 10 H 0.000279 0.000156 -0.000036 11 C -0.000335 0.000240 -0.000019 12 H -0.000063 0.000106 -0.000024 13 H -0.000348 0.000170 -0.000012 14 H -0.000009 -0.000060 0.000018 15 C -0.004281 0.001530 0.000173 16 H 0.000540 0.000123 -0.000005 17 H 0.000251 0.000491 -0.000152 18 H -0.002243 -0.000390 0.000334 19 O -0.005307 0.002658 -0.000240 20 O 0.002658 0.003722 -0.000590 21 H -0.000240 -0.000590 0.000336 Mulliken charges and spin densities: 1 2 1 H 0.225320 -0.001363 2 C -1.633165 0.001697 3 H 0.235837 -0.001924 4 H 0.301021 0.000379 5 C 2.319361 0.014574 6 C -0.319781 -0.035417 7 H 0.271694 0.013020 8 H 0.327583 0.007633 9 C -0.703080 1.072151 10 H 0.304968 -0.082371 11 C -0.848083 -0.055549 12 H 0.281246 0.009205 13 H 0.307954 0.047199 14 H 0.226562 0.007529 15 C -1.345301 0.020317 16 H 0.283270 -0.002186 17 H 0.270257 -0.013999 18 H 0.258328 0.001868 19 O -0.542987 -0.005591 20 O -0.378121 0.002562 21 H 0.157117 0.000265 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.870988 -0.001211 5 C 2.319361 0.014574 6 C 0.279496 -0.014763 9 C -0.398112 0.989780 11 C -0.032321 0.008383 15 C -0.533445 0.006000 19 O -0.542987 -0.005591 20 O -0.221004 0.002828 APT charges: 1 1 H -0.011160 2 C -0.032978 3 H 0.005011 4 H -0.005338 5 C 0.467569 6 C 0.036917 7 H -0.023587 8 H -0.021057 9 C 0.009656 10 H -0.009910 11 C 0.045488 12 H -0.011763 13 H 0.002199 14 H -0.018215 15 C -0.036344 16 H -0.000034 17 H 0.002883 18 H 0.008468 19 O -0.323919 20 O -0.321025 21 H 0.237140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.044465 5 C 0.467569 6 C -0.007727 9 C -0.000254 11 C 0.017709 15 C -0.025027 19 O -0.323919 20 O -0.083885 Electronic spatial extent (au): = 1114.6403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8827 Y= -1.1025 Z= -0.8283 Tot= 1.6373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7885 YY= -51.3236 ZZ= -50.1890 XY= 0.4527 XZ= -3.1169 YZ= -2.5312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3118 YY= -1.2232 ZZ= -0.0886 XY= 0.4527 XZ= -3.1169 YZ= -2.5312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7747 YYY= 8.0995 ZZZ= -3.1669 XYY= 8.2746 XXY= 12.9257 XXZ= -3.2490 XZZ= 4.0535 YZZ= 5.4273 YYZ= -3.8662 XYZ= -4.6006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -842.3321 YYYY= -373.6104 ZZZZ= -247.5589 XXXY= 25.7192 XXXZ= -19.6735 YYYX= 20.3399 YYYZ= -13.6539 ZZZX= -1.9830 ZZZY= -2.5031 XXYY= -200.1882 XXZZ= -181.1925 YYZZ= -104.3449 XXYZ= -15.3363 YYXZ= -12.7943 ZZXY= 8.7582 N-N= 4.166077479437D+02 E-N=-1.735900638109D+03 KE= 3.844617203078D+02 Exact polarizability: 94.526 -0.201 84.510 -1.183 -0.297 78.255 Approx polarizability: 91.808 2.641 90.657 0.068 -0.314 85.831 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.12895 0.04601 0.04301 2 C(13) -0.00176 -1.97543 -0.70488 -0.65893 3 H(1) -0.00001 -0.04393 -0.01568 -0.01465 4 H(1) 0.00062 2.76102 0.98520 0.92098 5 C(13) 0.05510 61.94035 22.10186 20.66108 6 C(13) -0.02731 -30.69947 -10.95433 -10.24024 7 H(1) 0.00634 28.36023 10.11964 9.45996 8 H(1) 0.00698 31.21197 11.13721 10.41119 9 C(13) 0.03845 43.22068 15.42221 14.41687 10 H(1) -0.01335 -59.68672 -21.29771 -19.90935 11 C(13) -0.02700 -30.34805 -10.82894 -10.12302 12 H(1) 0.00883 39.45502 14.07853 13.16078 13 H(1) 0.03022 135.06313 48.19388 45.05221 14 H(1) 0.00585 26.17033 9.33822 8.72948 15 C(13) 0.00182 2.04365 0.72922 0.68169 16 H(1) 0.00004 0.19543 0.06973 0.06519 17 H(1) 0.00016 0.73422 0.26199 0.24491 18 H(1) -0.00008 -0.37970 -0.13549 -0.12665 19 O(17) -0.00062 0.37499 0.13381 0.12508 20 O(17) 0.00146 -0.88513 -0.31584 -0.29525 21 H(1) -0.00004 -0.18893 -0.06741 -0.06302 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002392 -0.002455 0.000063 2 Atom 0.005347 -0.003315 -0.002032 3 Atom 0.002740 -0.000546 -0.002195 4 Atom 0.003200 -0.001682 -0.001518 5 Atom 0.067289 -0.030804 -0.036485 6 Atom 0.011716 -0.007431 -0.004285 7 Atom 0.003885 0.002107 -0.005991 8 Atom 0.001518 -0.008016 0.006498 9 Atom 0.041437 -0.118986 0.077549 10 Atom -0.032761 -0.015473 0.048234 11 Atom -0.005346 0.015231 -0.009884 12 Atom -0.005936 0.005671 0.000265 13 Atom -0.007261 0.015816 -0.008556 14 Atom 0.005855 0.001760 -0.007615 15 Atom 0.009676 -0.007318 -0.002358 16 Atom 0.002600 -0.001507 -0.001093 17 Atom 0.005898 -0.008453 0.002555 18 Atom 0.003268 -0.002875 -0.000393 19 Atom 0.008823 -0.005801 -0.003022 20 Atom -0.002366 0.008397 -0.006031 21 Atom 0.001172 -0.000123 -0.001049 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000471 -0.002754 0.000535 2 Atom -0.003397 -0.004829 0.001954 3 Atom -0.002371 -0.001152 0.000785 4 Atom -0.000107 -0.000790 0.000472 5 Atom 0.042095 0.027892 0.012669 6 Atom -0.004154 -0.009680 0.002974 7 Atom -0.012766 -0.004994 0.006006 8 Atom -0.000807 -0.013333 0.001813 9 Atom 0.512602 0.613291 0.523004 10 Atom 0.046889 -0.007023 -0.036032 11 Atom -0.000110 0.008872 0.003947 12 Atom -0.004645 0.003556 -0.012227 13 Atom -0.001545 0.002001 0.002561 14 Atom -0.013184 -0.000769 0.001209 15 Atom -0.004101 0.001134 0.002114 16 Atom -0.003438 0.003798 -0.002461 17 Atom 0.000400 0.010125 0.002244 18 Atom 0.000385 0.002783 0.000500 19 Atom 0.005237 -0.006201 0.000125 20 Atom 0.008835 0.001635 0.004838 21 Atom 0.001971 -0.000973 -0.000578 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.370 -0.489 -0.457 -0.0415 0.9698 -0.2405 1 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 0.5600 0.2219 0.7982 Bcc 0.0043 2.288 0.816 0.763 0.8274 -0.1016 -0.5523 Baa -0.0047 -0.635 -0.227 -0.212 -0.0499 0.7648 -0.6423 2 C(13) Bbb -0.0042 -0.570 -0.203 -0.190 0.5216 0.5684 0.6363 Bcc 0.0090 1.205 0.430 0.402 0.8517 -0.3033 -0.4273 Baa -0.0025 -1.347 -0.481 -0.449 0.0831 -0.2800 0.9564 3 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 0.4971 0.8434 0.2037 Bcc 0.0043 2.283 0.814 0.761 0.8637 -0.4585 -0.2093 Baa -0.0021 -1.129 -0.403 -0.377 -0.0873 0.7229 -0.6854 4 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.1436 0.6899 0.7095 Bcc 0.0033 1.780 0.635 0.594 0.9858 -0.0365 -0.1641 Baa -0.0476 -6.388 -2.280 -2.131 -0.1962 0.8544 -0.4812 5 C(13) Bbb -0.0426 -5.722 -2.042 -1.909 -0.3644 0.3920 0.8447 Bcc 0.0902 12.110 4.321 4.040 0.9103 0.3411 0.2345 Baa -0.0096 -1.285 -0.458 -0.428 0.2232 -0.6162 0.7553 6 C(13) Bbb -0.0077 -1.037 -0.370 -0.346 0.4117 0.7619 0.4999 Bcc 0.0173 2.321 0.828 0.774 0.8835 -0.1994 -0.4238 Baa -0.0103 -5.489 -1.959 -1.831 0.5109 0.7390 -0.4392 7 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 0.5139 0.1471 0.8452 Bcc 0.0183 9.748 3.478 3.252 0.6892 -0.6575 -0.3046 Baa -0.0097 -5.195 -1.854 -1.733 0.7142 -0.3203 0.6223 8 H(1) Bbb -0.0080 -4.256 -1.518 -1.419 0.2921 0.9444 0.1508 Bcc 0.0177 9.451 3.372 3.152 -0.6360 0.0741 0.7681 Baa -0.5578 -74.853 -26.709 -24.968 0.7232 -0.6760 -0.1416 9 C(13) Bbb -0.5518 -74.041 -26.420 -24.697 -0.3436 -0.5300 0.7753 Bcc 1.1096 148.893 53.129 49.665 0.5991 0.5120 0.6155 Baa -0.0746 -39.789 -14.198 -13.272 0.7257 -0.6703 -0.1552 10 H(1) Bbb 0.0027 1.451 0.518 0.484 0.6308 0.5581 0.5391 Bcc 0.0719 38.338 13.680 12.788 -0.2748 -0.4891 0.8278 Baa -0.0171 -2.293 -0.818 -0.765 -0.6004 -0.0990 0.7935 11 C(13) Bbb 0.0012 0.157 0.056 0.052 0.7968 -0.1575 0.5833 Bcc 0.0159 2.136 0.762 0.713 0.0673 0.9825 0.1734 Baa -0.0096 -5.102 -1.821 -1.702 0.0601 0.6359 0.7694 12 H(1) Bbb -0.0074 -3.959 -1.413 -1.321 0.9671 0.1539 -0.2027 Bcc 0.0170 9.061 3.233 3.023 -0.2472 0.7563 -0.6057 Baa -0.0104 -5.523 -1.971 -1.842 -0.5793 -0.1132 0.8072 13 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.8131 -0.0108 0.5820 Bcc 0.0162 8.622 3.076 2.876 -0.0572 0.9935 0.0983 Baa -0.0096 -5.135 -1.832 -1.713 0.6278 0.7494 -0.2105 14 H(1) Bbb -0.0076 -4.055 -1.447 -1.353 0.1782 0.1249 0.9760 Bcc 0.0172 9.190 3.279 3.066 0.7577 -0.6503 -0.0551 Baa -0.0091 -1.215 -0.434 -0.405 0.2209 0.9187 -0.3273 15 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 0.0252 0.3301 0.9436 Bcc 0.0106 1.428 0.510 0.476 0.9750 -0.2167 0.0498 Baa -0.0038 -2.012 -0.718 -0.671 -0.0375 0.7088 0.7044 16 H(1) Bbb -0.0033 -1.753 -0.626 -0.585 0.6553 0.5496 -0.5181 Bcc 0.0071 3.765 1.344 1.256 0.7544 -0.4422 0.4851 Baa -0.0092 -4.931 -1.759 -1.645 0.2151 0.9088 -0.3575 17 H(1) Bbb -0.0054 -2.871 -1.024 -0.958 -0.6172 0.4102 0.6714 Bcc 0.0146 7.802 2.784 2.602 0.7568 0.0762 0.6492 Baa -0.0030 -1.589 -0.567 -0.530 0.0457 0.9705 -0.2367 18 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 -0.4794 0.2292 0.8471 Bcc 0.0048 2.567 0.916 0.856 0.8764 0.0748 0.4758 Baa -0.0086 0.620 0.221 0.207 -0.4038 0.7854 -0.4692 19 O(17) Bbb -0.0042 0.300 0.107 0.100 0.1587 0.5653 0.8095 Bcc 0.0127 -0.920 -0.328 -0.307 0.9010 0.2524 -0.3529 Baa -0.0082 0.594 0.212 0.198 0.5526 -0.4903 0.6739 20 O(17) Bbb -0.0064 0.461 0.165 0.154 -0.6904 0.1837 0.6997 Bcc 0.0146 -1.055 -0.377 -0.352 0.4669 0.8520 0.2370 Baa -0.0016 -0.850 -0.303 -0.284 -0.6215 0.6811 -0.3871 21 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.0303 0.4728 0.8806 Bcc 0.0029 1.558 0.556 0.520 0.7828 0.5591 -0.2732 --------------------------------------------------------------------------------- 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 --- -10.8537 -0.0007 -0.0004 0.0007 6.8471 8.5692 Low frequencies --- 43.2249 87.5924 125.5835 Diagonal vibrational polarizability: 17.3788226 41.8787910 15.7955171 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 -- 43.0793 87.5742 125.5722 Red. masses -- 2.3561 2.1869 3.1329 Frc consts -- 0.0026 0.0099 0.0291 IR Inten -- 0.8160 0.2428 4.0740 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 0.06 -0.03 0.10 -0.03 -0.09 -0.32 -0.06 2 6 0.03 -0.03 0.08 0.00 0.04 -0.04 0.00 -0.09 -0.04 3 1 0.04 -0.02 0.17 0.03 0.03 -0.11 0.12 -0.06 0.17 4 1 0.01 0.01 0.10 -0.01 0.05 -0.04 -0.01 0.06 -0.20 5 6 -0.02 0.01 -0.02 0.00 -0.04 0.02 0.02 -0.03 -0.06 6 6 0.01 -0.01 -0.08 0.00 -0.10 0.07 -0.01 -0.03 0.01 7 1 0.04 -0.01 -0.16 -0.02 -0.09 0.21 -0.03 -0.03 0.04 8 1 0.03 0.07 -0.07 0.02 -0.23 0.03 -0.06 -0.06 0.00 9 6 -0.01 -0.09 -0.08 0.00 0.03 -0.02 0.05 0.05 0.07 10 1 -0.12 -0.28 -0.24 -0.12 0.07 -0.04 0.13 0.15 0.16 11 6 0.11 0.03 0.20 0.17 0.11 -0.05 0.06 0.04 -0.01 12 1 0.25 0.33 0.27 0.55 0.27 -0.01 -0.15 -0.13 -0.05 13 1 0.11 -0.14 0.49 0.03 0.01 0.26 0.20 0.09 -0.25 14 1 0.07 0.01 0.09 0.05 0.11 -0.41 0.13 0.14 0.20 15 6 -0.12 0.08 0.00 0.07 -0.05 0.01 0.04 0.05 -0.05 16 1 -0.16 0.09 0.05 0.21 -0.06 -0.02 -0.19 0.07 0.02 17 1 -0.14 0.12 -0.08 0.02 -0.16 0.04 0.17 0.26 -0.06 18 1 -0.13 0.07 0.04 0.03 0.06 -0.01 0.13 -0.14 -0.11 19 8 0.01 -0.01 -0.10 -0.10 -0.04 0.04 0.03 -0.05 -0.16 20 8 -0.03 0.02 -0.03 -0.11 0.03 -0.02 -0.19 0.05 0.21 21 1 0.04 -0.01 0.01 -0.17 0.05 -0.04 0.05 0.12 0.36 4 5 6 A A A Frequencies -- 156.3155 220.5886 228.3403 Red. masses -- 1.2522 1.1482 2.3675 Frc consts -- 0.0180 0.0329 0.0727 IR Inten -- 0.3565 15.2539 0.4035 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.12 -0.03 -0.22 -0.34 -0.03 0.27 0.08 0.08 2 6 -0.02 -0.04 -0.02 -0.01 0.03 0.00 0.11 0.01 0.09 3 1 0.00 -0.02 0.06 0.27 0.10 0.34 0.08 -0.01 0.02 4 1 -0.01 0.00 -0.09 -0.06 0.36 -0.29 0.07 -0.02 0.26 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.05 -0.01 6 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.02 0.05 -0.07 7 1 -0.01 0.03 0.00 0.02 0.00 -0.02 -0.06 0.03 -0.16 8 1 -0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.15 -0.04 9 6 0.00 0.02 0.03 -0.01 -0.02 -0.02 0.12 0.11 0.07 10 1 0.07 0.07 0.09 -0.03 -0.02 -0.03 0.39 0.29 0.28 11 6 -0.09 -0.04 -0.01 0.03 0.00 -0.01 -0.03 0.03 0.03 12 1 0.35 0.18 0.05 0.02 -0.01 -0.02 -0.02 0.03 0.03 13 1 -0.46 -0.05 0.39 0.07 -0.01 -0.03 -0.17 0.10 0.06 14 1 -0.24 -0.28 -0.46 0.03 0.04 0.00 -0.05 -0.11 0.00 15 6 0.03 0.03 -0.01 -0.01 -0.02 0.01 -0.07 -0.14 -0.01 16 1 -0.09 0.04 0.02 -0.30 -0.01 0.03 -0.32 -0.14 -0.07 17 1 0.09 0.13 -0.01 0.14 0.20 0.03 0.02 0.00 0.00 18 1 0.07 -0.07 -0.04 0.11 -0.29 -0.02 0.00 -0.37 0.05 19 8 0.04 0.01 -0.03 -0.02 0.01 0.05 -0.05 -0.05 0.00 20 8 0.02 -0.01 0.04 0.04 -0.03 -0.03 -0.08 0.05 -0.10 21 1 0.06 0.01 0.07 -0.23 0.30 -0.10 -0.10 -0.03 -0.13 7 8 9 A A A Frequencies -- 247.3430 269.4320 285.7733 Red. masses -- 1.2948 1.4633 1.3787 Frc consts -- 0.0467 0.0626 0.0663 IR Inten -- 3.5347 73.2194 21.2700 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.34 -0.01 0.11 0.16 0.01 0.12 0.13 0.04 2 6 -0.02 0.07 -0.04 0.02 0.03 0.00 -0.01 -0.08 0.02 3 1 -0.17 0.02 -0.30 -0.03 0.01 -0.12 -0.25 -0.13 -0.17 4 1 0.01 -0.13 0.14 0.00 -0.01 0.11 0.04 -0.32 0.18 5 6 -0.02 0.03 -0.01 -0.01 0.00 -0.04 0.03 -0.01 0.02 6 6 0.00 -0.05 0.03 -0.01 -0.03 0.00 0.01 0.03 0.00 7 1 0.05 -0.04 0.09 0.00 -0.03 0.05 -0.01 0.03 -0.03 8 1 -0.03 -0.11 0.01 -0.06 -0.09 -0.01 0.07 0.06 0.00 9 6 0.01 -0.04 0.03 0.04 0.01 0.05 -0.04 0.00 -0.07 10 1 0.04 0.02 0.08 0.15 0.13 0.17 -0.17 -0.13 -0.20 11 6 0.06 -0.03 -0.02 0.02 -0.01 0.00 -0.04 0.02 0.01 12 1 0.10 -0.06 -0.02 0.04 -0.04 0.00 -0.09 0.06 0.01 13 1 0.09 -0.04 -0.03 -0.02 0.02 0.00 -0.01 -0.01 0.01 14 1 0.06 0.03 -0.04 0.01 -0.02 -0.02 -0.02 0.01 0.06 15 6 -0.05 0.04 0.00 -0.07 0.05 -0.03 0.10 0.00 0.02 16 1 -0.50 0.07 0.06 0.08 0.05 0.00 -0.11 0.02 0.06 17 1 0.17 0.40 -0.02 -0.19 -0.06 -0.09 0.25 0.19 0.07 18 1 0.12 -0.34 -0.03 -0.16 0.21 0.03 0.22 -0.19 -0.08 19 8 -0.01 0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 0.01 20 8 0.02 -0.04 0.01 0.05 -0.11 0.04 -0.02 0.04 -0.01 21 1 0.14 -0.21 0.03 -0.43 0.71 -0.02 -0.33 0.50 -0.06 10 11 12 A A A Frequencies -- 329.9382 354.6339 398.3806 Red. masses -- 2.5128 2.4287 2.2860 Frc consts -- 0.1612 0.1800 0.2138 IR Inten -- 0.1944 4.2748 3.2838 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.17 0.04 0.04 0.04 0.00 0.27 -0.11 0.12 2 6 0.15 0.14 0.04 0.02 0.01 -0.01 0.00 0.00 0.16 3 1 0.36 0.14 0.01 0.03 0.01 -0.03 -0.08 0.02 0.30 4 1 0.03 0.32 0.16 0.02 0.01 0.02 -0.06 -0.01 0.35 5 6 0.01 -0.03 -0.02 0.03 0.03 -0.02 -0.09 0.08 -0.05 6 6 -0.03 -0.05 0.05 -0.02 -0.03 0.14 -0.09 0.01 -0.02 7 1 -0.09 -0.05 0.22 0.04 -0.02 0.33 0.00 0.01 -0.06 8 1 0.01 -0.22 0.00 -0.09 -0.24 0.08 -0.16 0.03 -0.01 9 6 -0.08 0.07 -0.05 -0.06 -0.01 0.08 -0.09 -0.08 0.03 10 1 -0.30 -0.09 -0.24 -0.41 -0.23 -0.20 0.14 0.14 0.26 11 6 -0.13 0.08 0.04 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 12 1 -0.24 0.15 0.05 0.05 -0.07 -0.02 0.16 -0.06 -0.03 13 1 -0.14 0.08 0.05 -0.02 0.01 -0.04 0.15 -0.09 -0.01 14 1 -0.11 0.01 0.13 -0.03 0.04 -0.07 0.04 0.14 -0.09 15 6 0.08 0.02 -0.02 -0.10 -0.15 -0.03 0.12 -0.06 -0.10 16 1 0.00 0.03 0.02 -0.19 -0.20 -0.26 0.19 -0.09 -0.26 17 1 0.16 0.11 0.01 -0.16 -0.24 -0.04 0.23 -0.16 0.17 18 1 0.14 -0.06 -0.09 -0.13 -0.27 0.17 0.19 -0.11 -0.25 19 8 -0.01 -0.06 -0.07 0.11 0.04 -0.10 -0.02 0.10 -0.04 20 8 -0.01 -0.14 0.01 0.04 0.14 -0.01 0.03 -0.02 0.02 21 1 0.09 -0.18 0.06 0.01 0.27 0.01 0.04 0.02 0.03 13 14 15 A A A Frequencies -- 427.7761 452.6755 494.5513 Red. masses -- 1.6387 2.2057 3.2977 Frc consts -- 0.1767 0.2663 0.4752 IR Inten -- 3.6047 19.6276 3.0556 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.13 0.02 0.18 -0.27 -0.02 0.30 -0.05 -0.08 2 6 0.01 0.05 0.00 0.03 -0.08 0.02 0.17 -0.06 -0.07 3 1 0.08 0.04 -0.08 -0.14 -0.06 0.21 0.28 -0.06 -0.08 4 1 -0.02 0.10 0.02 0.06 -0.19 0.07 0.08 0.04 0.07 5 6 -0.01 -0.02 0.03 0.00 0.05 -0.10 0.05 -0.13 -0.09 6 6 -0.03 0.12 0.00 0.04 -0.01 0.01 -0.14 -0.03 -0.01 7 1 -0.07 0.09 -0.41 0.04 0.00 0.14 -0.17 -0.04 -0.15 8 1 -0.09 0.51 0.10 -0.05 -0.14 -0.03 -0.25 0.09 0.02 9 6 0.01 -0.01 0.13 0.13 0.08 0.09 -0.17 -0.06 0.07 10 1 -0.35 -0.33 -0.22 -0.40 -0.39 -0.42 -0.06 0.09 0.21 11 6 0.06 -0.03 -0.04 0.01 -0.01 0.00 -0.01 0.01 -0.01 12 1 0.22 -0.20 -0.08 -0.01 -0.11 -0.02 0.13 -0.05 -0.02 13 1 0.03 0.03 -0.13 -0.13 0.13 -0.09 0.11 -0.06 -0.02 14 1 0.01 0.07 -0.20 -0.01 -0.13 -0.03 -0.03 0.22 -0.11 15 6 0.02 0.00 0.04 -0.02 0.04 -0.12 -0.03 0.08 -0.09 16 1 0.03 0.01 0.05 -0.05 0.04 -0.11 -0.05 0.15 0.24 17 1 0.02 0.00 0.04 -0.03 0.06 -0.16 -0.07 0.27 -0.32 18 1 0.02 0.01 0.02 -0.02 0.03 -0.11 -0.07 0.21 -0.12 19 8 0.00 -0.05 -0.05 -0.10 0.08 0.10 0.04 -0.04 0.17 20 8 -0.03 -0.05 -0.01 -0.01 -0.04 0.01 0.04 0.13 0.01 21 1 -0.03 0.01 0.01 -0.01 -0.14 -0.02 0.00 -0.04 -0.06 16 17 18 A A A Frequencies -- 599.7319 758.1048 856.9089 Red. masses -- 3.1511 3.9950 1.8845 Frc consts -- 0.6678 1.3528 0.8153 IR Inten -- 13.6002 2.4381 0.8539 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.19 -0.10 0.12 -0.17 -0.12 0.13 -0.05 -0.06 2 6 0.13 -0.06 -0.08 0.17 -0.07 -0.11 0.03 -0.01 -0.04 3 1 -0.09 -0.05 0.04 0.02 -0.08 -0.06 0.06 0.00 0.00 4 1 0.25 -0.24 -0.18 0.28 -0.22 -0.22 -0.01 0.02 0.03 5 6 0.14 0.13 -0.01 0.01 0.03 0.00 -0.04 0.05 -0.04 6 6 0.10 0.16 0.15 -0.12 -0.16 -0.14 -0.08 0.18 -0.07 7 1 0.16 0.16 0.06 -0.16 -0.16 -0.24 -0.03 0.21 0.59 8 1 0.08 0.20 0.16 -0.17 -0.04 -0.11 -0.12 -0.47 -0.23 9 6 -0.15 -0.08 -0.03 0.00 0.01 0.05 0.00 0.03 -0.02 10 1 0.12 0.19 0.25 -0.09 -0.05 -0.01 0.14 -0.14 -0.09 11 6 -0.02 0.01 -0.01 -0.01 0.04 0.01 0.03 -0.09 0.02 12 1 0.05 0.06 0.00 0.00 -0.05 -0.01 0.16 -0.16 0.01 13 1 0.16 -0.13 0.04 -0.07 0.10 -0.05 0.11 -0.10 -0.03 14 1 -0.01 0.21 -0.01 -0.03 0.02 -0.04 0.02 0.04 -0.05 15 6 -0.02 0.00 -0.01 0.03 -0.03 0.28 -0.01 -0.01 0.09 16 1 -0.13 -0.04 -0.22 0.02 -0.06 0.18 0.08 0.00 0.15 17 1 -0.17 -0.10 -0.13 0.03 -0.11 0.35 0.08 0.01 0.20 18 1 -0.10 -0.10 0.32 0.04 -0.10 0.35 0.03 0.03 -0.06 19 8 -0.09 0.02 -0.01 -0.10 0.20 -0.09 0.04 -0.05 0.02 20 8 -0.08 -0.13 -0.02 0.04 -0.01 0.02 -0.03 -0.01 -0.01 21 1 -0.04 -0.10 0.01 0.07 0.05 0.05 -0.03 -0.02 -0.01 19 20 21 A A A Frequencies -- 875.8351 926.8918 942.6544 Red. masses -- 2.6689 1.8788 1.4766 Frc consts -- 1.2062 0.9510 0.7731 IR Inten -- 7.4831 3.0848 0.2724 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.07 0.05 -0.03 0.06 0.02 -0.30 0.19 0.11 2 6 -0.02 0.11 0.06 -0.01 -0.03 0.00 0.09 -0.08 0.03 3 1 -0.44 0.11 0.20 0.11 -0.04 -0.09 0.25 -0.13 -0.33 4 1 0.23 -0.24 -0.21 -0.07 0.07 0.02 0.17 0.00 -0.29 5 6 0.12 0.15 0.01 -0.04 -0.05 -0.01 -0.04 0.03 0.08 6 6 -0.05 -0.10 -0.16 0.17 0.01 -0.06 -0.02 0.00 -0.01 7 1 0.08 -0.08 -0.06 0.28 0.02 0.06 0.00 0.00 0.01 8 1 -0.12 -0.17 -0.17 0.22 -0.15 -0.10 0.02 0.00 -0.01 9 6 -0.03 -0.03 0.07 -0.04 -0.07 0.07 0.00 0.01 0.00 10 1 0.00 -0.11 0.04 0.18 -0.23 0.06 0.00 0.00 -0.01 11 6 -0.05 0.07 0.02 -0.10 0.11 0.05 0.01 0.00 0.00 12 1 0.09 -0.14 -0.02 0.22 -0.24 -0.02 -0.01 -0.02 0.00 13 1 -0.04 0.14 -0.11 0.03 0.16 -0.19 -0.03 0.03 -0.01 14 1 -0.10 0.22 -0.15 -0.20 0.48 -0.27 0.01 -0.05 0.00 15 6 0.04 0.05 -0.02 -0.03 -0.04 0.00 -0.07 0.08 -0.06 16 1 -0.06 0.00 -0.28 0.08 0.00 0.19 0.08 -0.01 -0.45 17 1 -0.06 -0.07 -0.04 0.07 0.06 0.07 0.11 -0.13 0.40 18 1 0.00 -0.09 0.24 0.01 0.07 -0.24 0.09 -0.12 -0.29 19 8 0.08 -0.14 0.05 -0.02 0.04 -0.01 -0.01 -0.01 0.02 20 8 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.06 -0.03 -0.03 0.02 0.01 0.01 -0.03 -0.02 -0.02 22 23 24 A A A Frequencies -- 992.3269 998.4949 1010.8397 Red. masses -- 1.6513 1.4457 8.2855 Frc consts -- 0.9581 0.8492 4.9881 IR Inten -- 6.1061 3.5131 4.6427 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.13 -0.16 -0.09 0.10 0.06 -0.31 0.18 0.14 2 6 -0.01 -0.02 -0.09 -0.02 -0.03 0.03 0.01 -0.03 0.08 3 1 0.07 0.02 0.10 0.12 -0.04 -0.08 0.11 -0.07 -0.19 4 1 -0.15 0.06 0.22 -0.06 0.09 0.02 0.07 0.02 -0.16 5 6 -0.08 0.08 -0.04 0.04 -0.04 0.03 0.04 -0.06 0.03 6 6 0.03 -0.03 0.04 -0.05 0.03 0.00 -0.04 -0.04 -0.02 7 1 0.29 -0.01 -0.13 -0.19 0.02 0.10 -0.14 -0.06 -0.02 8 1 -0.06 0.11 0.08 0.13 -0.05 -0.03 -0.09 -0.05 -0.02 9 6 -0.02 -0.06 -0.02 -0.05 -0.01 -0.07 -0.02 0.00 0.00 10 1 -0.05 0.07 0.06 0.17 -0.05 -0.02 -0.07 0.07 0.02 11 6 0.06 0.08 0.02 0.07 0.02 0.09 0.03 0.00 0.01 12 1 -0.17 -0.12 -0.03 0.08 -0.49 -0.02 -0.04 -0.04 0.00 13 1 -0.32 0.37 -0.09 -0.26 0.40 -0.24 -0.08 0.07 -0.01 14 1 0.03 -0.34 -0.03 -0.03 -0.24 -0.18 0.03 -0.15 0.01 15 6 -0.04 0.03 0.05 0.06 0.01 -0.03 0.01 -0.06 -0.04 16 1 0.06 -0.01 -0.08 -0.12 0.00 -0.10 0.02 0.01 0.26 17 1 0.07 -0.06 0.29 -0.11 -0.02 -0.26 0.00 0.11 -0.20 18 1 0.04 -0.04 -0.07 -0.04 -0.04 0.27 -0.03 0.09 -0.09 19 8 0.07 -0.05 0.04 -0.04 0.02 -0.02 0.37 0.34 0.13 20 8 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.36 -0.21 -0.16 21 1 -0.04 -0.01 -0.02 0.02 0.00 0.01 0.03 0.19 0.15 25 26 27 A A A Frequencies -- 1017.0880 1089.6958 1166.8308 Red. masses -- 1.3462 1.5107 1.9947 Frc consts -- 0.8205 1.0569 1.6001 IR Inten -- 0.7730 0.0097 0.0961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.10 0.03 -0.22 0.23 0.13 -0.02 -0.01 0.00 2 6 0.06 0.08 0.03 -0.02 -0.06 0.07 0.02 0.00 0.00 3 1 -0.33 0.06 0.09 0.21 -0.09 -0.21 -0.01 0.00 -0.01 4 1 0.30 -0.26 -0.25 -0.07 0.14 -0.06 0.05 -0.03 -0.03 5 6 0.00 -0.01 0.01 0.04 0.04 -0.04 -0.01 0.01 0.01 6 6 0.00 0.02 0.03 0.01 0.05 -0.07 -0.12 0.03 0.09 7 1 -0.01 0.02 0.02 0.41 0.09 0.09 -0.17 0.02 0.10 8 1 -0.08 0.02 0.03 -0.32 -0.16 -0.10 -0.26 0.08 0.12 9 6 -0.04 -0.01 -0.03 -0.03 -0.07 0.07 0.15 -0.15 -0.03 10 1 -0.04 0.07 0.03 -0.20 0.06 0.10 0.59 -0.55 -0.12 11 6 0.05 0.01 0.02 0.04 0.05 -0.07 -0.04 0.12 -0.06 12 1 -0.07 -0.12 -0.01 -0.26 0.25 -0.03 -0.15 0.24 -0.04 13 1 -0.16 0.18 -0.05 -0.16 0.06 0.11 -0.06 0.08 0.01 14 1 0.03 -0.23 -0.01 0.09 -0.24 0.13 -0.03 0.11 -0.03 15 6 -0.06 -0.08 -0.02 0.04 -0.04 0.01 0.00 -0.01 -0.01 16 1 0.14 0.00 0.39 -0.03 0.00 0.17 -0.01 0.00 0.03 17 1 0.12 0.16 0.01 -0.03 0.06 -0.18 -0.01 0.02 -0.05 18 1 -0.01 0.17 -0.43 -0.04 0.05 0.12 -0.02 0.02 0.01 19 8 -0.02 -0.01 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 20 8 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1200.7891 1205.2857 1263.6112 Red. masses -- 2.4089 2.0463 2.4470 Frc consts -- 2.0465 1.7515 2.3020 IR Inten -- 24.6523 15.5072 18.2246 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.07 -0.01 0.21 -0.22 -0.12 0.23 0.12 -0.05 2 6 0.03 -0.07 -0.02 0.04 0.04 -0.07 -0.09 -0.04 -0.05 3 1 0.29 -0.08 -0.15 -0.07 0.05 0.10 0.18 0.01 0.16 4 1 0.01 0.04 -0.07 0.12 -0.18 0.00 -0.27 0.17 0.26 5 6 -0.08 0.23 0.12 -0.11 -0.06 0.19 0.27 0.08 0.11 6 6 -0.09 -0.08 0.02 -0.02 0.04 -0.08 -0.05 -0.02 -0.05 7 1 0.37 -0.04 -0.10 0.06 0.06 0.18 -0.38 -0.04 0.06 8 1 0.14 0.18 0.07 0.61 -0.12 -0.15 0.23 -0.03 -0.06 9 6 0.05 0.07 -0.05 -0.04 -0.04 0.11 -0.02 -0.02 0.04 10 1 0.02 0.07 -0.07 0.00 -0.13 0.07 0.01 -0.07 0.03 11 6 -0.03 -0.04 0.04 0.04 0.03 -0.07 0.02 0.01 -0.03 12 1 0.17 -0.11 0.03 -0.19 0.18 -0.03 -0.09 0.06 -0.02 13 1 0.10 -0.05 -0.07 -0.11 0.00 0.14 -0.06 0.00 0.07 14 1 -0.06 0.16 -0.05 0.09 -0.16 0.13 0.04 -0.04 0.05 15 6 0.04 -0.11 -0.06 0.04 0.01 -0.06 -0.11 -0.04 -0.03 16 1 -0.06 0.00 0.37 -0.13 0.01 -0.13 0.25 -0.03 0.05 17 1 0.00 0.21 -0.39 -0.10 -0.01 -0.24 0.15 0.17 0.15 18 1 -0.11 0.26 -0.05 -0.02 0.03 0.06 0.01 0.05 -0.42 19 8 0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 -0.05 -0.02 -0.03 0.01 0.04 0.01 0.09 0.04 0.06 31 32 33 A A A Frequencies -- 1313.1417 1339.3745 1397.4201 Red. masses -- 1.5873 1.4467 1.1792 Frc consts -- 1.6126 1.5291 1.3567 IR Inten -- 11.8066 3.3236 38.8550 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.10 0.07 -0.09 0.02 0.03 -0.09 0.07 0.02 2 6 0.01 -0.03 0.05 0.00 0.01 0.01 0.03 -0.02 -0.01 3 1 -0.01 -0.05 -0.14 -0.08 0.02 0.03 -0.13 -0.01 0.05 4 1 0.01 0.12 -0.14 -0.01 0.00 0.03 -0.04 0.11 0.02 5 6 -0.04 0.10 -0.16 0.07 -0.07 -0.07 -0.03 0.02 -0.02 6 6 0.02 -0.03 0.02 -0.14 -0.01 0.03 -0.01 0.01 -0.01 7 1 -0.45 -0.06 -0.05 0.76 0.05 0.03 -0.11 0.01 0.11 8 1 0.64 0.07 0.00 0.44 0.13 0.03 0.14 0.08 0.01 9 6 -0.06 0.01 0.05 0.00 0.05 0.00 0.04 -0.05 -0.01 10 1 0.19 -0.22 0.00 0.15 -0.12 -0.06 -0.18 0.17 0.05 11 6 0.03 0.01 -0.04 0.00 0.00 -0.01 0.01 -0.04 0.02 12 1 -0.08 0.01 -0.03 0.05 -0.07 -0.01 -0.05 0.22 0.06 13 1 -0.06 -0.04 0.13 0.05 -0.06 0.04 -0.15 0.18 -0.16 14 1 0.07 -0.09 0.09 0.01 -0.07 0.04 -0.03 0.25 -0.08 15 6 0.01 -0.02 0.01 -0.03 0.02 0.00 0.01 0.00 -0.02 16 1 0.01 0.01 0.20 0.11 0.02 0.04 -0.02 0.03 0.10 17 1 0.07 0.00 0.10 0.04 -0.05 0.16 0.04 -0.05 0.09 18 1 -0.05 0.02 0.14 0.02 -0.12 0.03 -0.04 -0.01 0.11 19 8 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.03 0.03 20 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 21 1 -0.10 -0.08 -0.07 0.12 0.07 0.07 0.56 0.38 0.35 34 35 36 A A A Frequencies -- 1398.8340 1405.6994 1420.0306 Red. masses -- 1.2116 1.3300 1.2733 Frc consts -- 1.3968 1.5484 1.5128 IR Inten -- 10.5983 21.8963 22.6256 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 -0.01 0.37 -0.25 -0.04 -0.23 0.15 0.04 2 6 -0.01 0.00 0.00 -0.09 0.05 0.08 0.06 -0.03 -0.03 3 1 0.05 0.00 -0.03 0.36 -0.01 -0.34 -0.26 -0.01 0.16 4 1 0.02 -0.03 -0.05 0.19 -0.26 -0.32 -0.12 0.20 0.15 5 6 -0.02 0.02 0.01 0.02 -0.01 -0.06 -0.01 0.00 -0.02 6 6 0.05 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 7 1 -0.01 -0.03 -0.15 0.00 0.01 0.04 0.09 -0.01 -0.10 8 1 -0.20 -0.08 0.00 0.14 0.05 0.01 0.03 -0.05 0.00 9 6 -0.06 0.06 0.01 0.01 -0.02 0.00 -0.03 0.04 0.00 10 1 0.24 -0.22 -0.06 -0.06 0.06 0.02 0.15 -0.13 -0.04 11 6 -0.01 0.05 -0.03 0.01 -0.03 0.01 0.03 -0.06 0.00 12 1 0.06 -0.28 -0.08 -0.03 0.15 0.04 0.00 0.19 0.04 13 1 0.18 -0.22 0.21 -0.11 0.12 -0.09 -0.21 0.15 -0.08 14 1 0.04 -0.30 0.10 0.00 0.15 -0.03 0.05 0.19 0.07 15 6 0.01 -0.01 0.03 0.00 -0.01 0.08 0.01 -0.02 0.10 16 1 -0.06 -0.03 -0.13 0.03 -0.08 -0.26 -0.06 -0.12 -0.42 17 1 -0.05 0.04 -0.10 -0.09 0.12 -0.19 -0.14 0.18 -0.32 18 1 0.02 0.08 -0.10 0.08 0.05 -0.22 0.09 0.17 -0.35 19 8 -0.02 -0.03 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 20 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.47 0.33 0.30 0.08 0.06 0.05 -0.04 -0.04 -0.03 37 38 39 A A A Frequencies -- 1426.7076 1471.5741 1479.7080 Red. masses -- 1.4550 1.1447 1.0716 Frc consts -- 1.7450 1.4605 1.3824 IR Inten -- 4.5736 2.3696 6.8178 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.06 0.02 -0.06 -0.15 -0.01 -0.04 -0.21 -0.02 2 6 0.03 -0.02 0.00 0.01 0.01 0.00 0.02 0.01 0.01 3 1 -0.16 -0.01 0.02 -0.06 -0.02 -0.13 -0.11 -0.04 -0.21 4 1 -0.05 0.14 0.01 -0.05 0.06 0.09 -0.06 0.12 0.08 5 6 -0.01 0.01 -0.04 -0.01 0.00 0.00 -0.01 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 0.16 0.02 -0.02 0.57 -0.04 0.00 0.17 8 1 0.27 0.09 -0.01 -0.15 0.58 0.12 -0.04 0.15 0.03 9 6 0.10 -0.09 -0.01 -0.04 0.04 0.01 0.00 -0.02 0.00 10 1 -0.36 0.32 0.09 0.09 -0.09 -0.03 -0.03 0.02 0.02 11 6 -0.05 0.10 0.02 0.04 -0.01 0.01 -0.05 0.02 -0.03 12 1 0.00 -0.28 -0.06 -0.30 -0.07 -0.02 0.57 0.00 -0.01 13 1 0.35 -0.22 0.08 0.01 -0.09 0.14 -0.12 0.12 -0.10 14 1 -0.10 -0.28 -0.14 -0.04 0.07 -0.22 0.14 -0.09 0.54 15 6 0.01 -0.01 0.07 -0.01 0.00 0.01 -0.02 0.00 0.00 16 1 -0.04 -0.07 -0.23 0.12 -0.01 -0.02 0.25 -0.02 -0.04 17 1 -0.09 0.10 -0.18 -0.03 0.06 -0.09 0.04 0.17 -0.08 18 1 0.06 0.10 -0.21 0.04 -0.09 0.00 0.00 -0.13 0.11 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 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1484.7441 1490.0302 1496.9864 Red. masses -- 1.0562 1.0564 1.0494 Frc consts -- 1.3719 1.3819 1.3856 IR Inten -- 4.5982 4.9988 0.7921 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.33 -0.03 0.04 0.11 0.01 -0.28 -0.28 -0.02 2 6 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 3 1 -0.12 -0.05 -0.31 0.03 0.01 0.09 0.16 0.00 -0.17 4 1 -0.08 0.12 0.15 0.02 -0.02 -0.05 -0.03 -0.17 0.34 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.00 -0.01 6 6 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.01 7 1 0.01 0.00 -0.27 -0.01 -0.01 0.11 0.00 0.00 0.07 8 1 0.02 -0.26 -0.05 -0.01 0.11 0.02 0.02 0.07 0.01 9 6 0.00 0.01 0.01 -0.04 0.01 0.02 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.11 -0.10 0.01 0.00 -0.01 0.00 11 6 0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.00 12 1 -0.22 0.10 0.03 0.14 0.47 0.11 0.05 0.04 0.01 13 1 0.15 -0.04 -0.07 0.38 0.07 -0.52 0.02 0.02 -0.05 14 1 -0.08 -0.06 -0.28 -0.07 -0.46 -0.16 0.01 -0.04 0.03 15 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 16 1 0.38 -0.05 -0.12 -0.02 0.01 0.02 -0.42 -0.03 -0.14 17 1 0.18 0.36 -0.06 -0.04 -0.04 -0.02 0.21 0.00 0.27 18 1 -0.08 -0.09 0.24 0.03 -0.02 -0.04 -0.20 0.51 0.02 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 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1503.7025 1519.5008 2997.4310 Red. masses -- 1.0578 1.0577 1.0486 Frc consts -- 1.4092 1.4388 5.5509 IR Inten -- 8.6139 5.6543 19.5863 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.31 -0.05 -0.38 -0.20 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.03 0.01 0.02 -0.02 0.00 0.00 0.00 3 1 -0.36 -0.08 -0.40 0.27 0.01 -0.07 0.00 0.00 0.00 4 1 -0.14 0.41 -0.11 -0.01 -0.27 0.41 0.00 0.00 0.00 5 6 0.04 0.01 0.03 0.00 0.04 -0.01 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 0.03 0.00 -0.08 -0.06 -0.01 -0.09 0.00 0.02 0.00 8 1 -0.02 -0.07 -0.02 0.07 -0.07 -0.02 0.00 -0.01 0.03 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.03 -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 -0.02 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 -0.32 13 1 0.02 0.00 -0.03 0.01 0.00 -0.01 0.43 0.67 0.41 14 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.28 -0.01 0.08 15 6 0.02 0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 16 1 -0.29 0.07 0.19 0.07 0.06 0.23 0.00 0.00 0.00 17 1 -0.17 -0.35 0.06 -0.30 -0.25 -0.19 0.00 0.00 0.00 18 1 0.09 0.01 -0.23 0.23 -0.33 -0.22 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 -0.02 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3028.4069 3051.1763 3059.3131 Red. masses -- 1.0605 1.0357 1.0368 Frc consts -- 5.7302 5.6810 5.7175 IR Inten -- 23.0702 23.7615 11.7869 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.06 0.08 -0.10 0.62 0.02 -0.02 0.15 2 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.01 0.00 -0.01 3 1 0.00 -0.04 0.01 -0.01 0.52 -0.09 0.00 0.11 -0.02 4 1 0.03 0.02 0.01 -0.43 -0.20 -0.16 -0.11 -0.05 -0.04 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 0.00 7 1 -0.04 0.52 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 8 1 0.05 -0.22 0.81 0.00 -0.02 0.06 0.00 -0.01 0.06 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 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 13 1 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.05 16 1 0.00 -0.03 0.01 -0.01 -0.16 0.03 0.03 0.65 -0.13 17 1 -0.01 0.01 0.01 -0.09 0.06 0.06 0.39 -0.25 -0.26 18 1 0.02 0.01 0.00 0.10 0.04 0.03 -0.41 -0.17 -0.14 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 -- 3061.8322 3082.5351 3111.9623 Red. masses -- 1.0836 1.1007 1.1004 Frc consts -- 5.9853 6.1624 6.2785 IR Inten -- 22.1665 15.4518 24.5134 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.01 -0.01 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.01 0.00 -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 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.06 0.84 -0.04 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.03 0.12 -0.50 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 -0.02 -0.04 0.06 -0.03 -0.06 0.09 11 6 -0.05 -0.01 -0.07 0.00 0.00 0.00 -0.07 -0.01 0.06 12 1 -0.03 -0.17 0.79 0.00 0.00 -0.01 0.00 0.09 -0.48 13 1 0.19 0.31 0.17 0.00 0.00 0.00 0.02 0.06 0.06 14 1 0.40 -0.01 -0.15 -0.01 0.00 0.00 0.81 0.00 -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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 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 -- 3128.0915 3132.9848 3136.4774 Red. masses -- 1.1020 1.1014 1.1015 Frc consts -- 6.3533 6.3694 6.3841 IR Inten -- 19.3038 9.0946 27.3896 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 0.67 0.03 -0.05 0.28 0.01 -0.03 0.11 2 6 -0.02 0.06 -0.07 -0.04 -0.03 -0.03 -0.04 -0.06 -0.02 3 1 0.02 -0.66 0.10 -0.01 0.16 -0.04 -0.03 0.46 -0.08 4 1 0.14 0.08 0.04 0.48 0.22 0.16 0.55 0.24 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 8 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 -0.01 0.00 0.07 0.02 0.01 -0.05 -0.01 16 1 0.01 0.15 -0.03 -0.02 -0.54 0.11 0.02 0.42 -0.09 17 1 -0.11 0.06 0.07 0.33 -0.19 -0.21 -0.30 0.18 0.20 18 1 0.07 0.03 0.03 -0.27 -0.10 -0.09 0.13 0.04 0.05 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 -- 3150.4071 3184.5751 3837.3955 Red. masses -- 1.1025 1.0883 1.0685 Frc consts -- 6.4472 6.5029 9.2702 IR Inten -- 16.8091 24.4965 35.7184 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.03 0.02 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 0.00 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 0.03 0.04 -0.07 0.00 0.00 0.00 10 1 -0.01 -0.02 0.03 -0.30 -0.51 0.79 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 0.06 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 -0.01 0.00 0.00 -0.09 0.00 0.03 0.00 0.00 0.00 15 6 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.41 -0.27 -0.28 -0.03 0.02 0.02 0.00 0.00 0.00 18 1 0.70 0.29 0.26 -0.02 -0.01 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 0.03 0.01 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.21 0.86 ------------------- - 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 -- 657.687921227.970801453.76198 X 0.99849 -0.05449 -0.00713 Y 0.05437 0.99839 -0.01628 Z 0.00801 0.01587 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13169 0.07053 0.05958 Rotational constants (GHZ): 2.74407 1.46969 1.24143 Zero-point vibrational energy 479326.3 (Joules/Mol) 114.56174 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.98 126.00 180.67 224.90 317.38 (Kelvin) 328.53 355.87 387.65 411.16 474.71 510.24 573.18 615.47 651.30 711.55 862.88 1090.74 1232.90 1260.13 1333.59 1356.27 1427.74 1436.61 1454.37 1463.36 1567.83 1678.81 1727.67 1734.14 1818.05 1889.32 1927.06 2010.57 2012.61 2022.49 2043.10 2052.71 2117.26 2128.97 2136.21 2143.82 2153.83 2163.49 2186.22 4312.63 4357.20 4389.96 4401.66 4405.29 4435.07 4477.41 4500.62 4507.66 4512.69 4532.73 4581.89 5521.15 Zero-point correction= 0.182566 (Hartree/Particle) Thermal correction to Energy= 0.193381 Thermal correction to Enthalpy= 0.194325 Thermal correction to Gibbs Free Energy= 0.146329 Sum of electronic and zero-point Energies= -386.612268 Sum of electronic and thermal Energies= -386.601453 Sum of electronic and thermal Enthalpies= -386.600509 Sum of electronic and thermal Free Energies= -386.648505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.349 38.870 101.017 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.553 Vibrational 119.571 32.909 30.898 Vibration 1 0.595 1.980 5.112 Vibration 2 0.601 1.958 3.714 Vibration 3 0.611 1.927 3.013 Vibration 4 0.620 1.896 2.594 Vibration 5 0.647 1.810 1.954 Vibration 6 0.651 1.798 1.892 Vibration 7 0.661 1.767 1.749 Vibration 8 0.674 1.729 1.600 Vibration 9 0.684 1.700 1.499 Vibration 10 0.713 1.616 1.260 Vibration 11 0.730 1.566 1.146 Vibration 12 0.765 1.474 0.969 Vibration 13 0.789 1.410 0.866 Vibration 14 0.811 1.355 0.788 Vibration 15 0.850 1.262 0.672 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.493659D-67 -67.306573 -154.979112 Total V=0 0.465229D+17 16.667667 38.378722 Vib (Bot) 0.127778D-80 -80.893544 -186.264268 Vib (Bot) 1 0.480166D+01 0.681392 1.568963 Vib (Bot) 2 0.234876D+01 0.370839 0.853888 Vib (Bot) 3 0.162526D+01 0.210924 0.485670 Vib (Bot) 4 0.129477D+01 0.112192 0.258331 Vib (Bot) 5 0.896488D+00 -0.047456 -0.109271 Vib (Bot) 6 0.863190D+00 -0.063894 -0.147121 Vib (Bot) 7 0.790062D+00 -0.102339 -0.235644 Vib (Bot) 8 0.717500D+00 -0.144178 -0.331983 Vib (Bot) 9 0.670712D+00 -0.173464 -0.399416 Vib (Bot) 10 0.566329D+00 -0.246932 -0.568581 Vib (Bot) 11 0.518682D+00 -0.285099 -0.656464 Vib (Bot) 12 0.447932D+00 -0.348788 -0.803114 Vib (Bot) 13 0.408019D+00 -0.389320 -0.896442 Vib (Bot) 14 0.378007D+00 -0.422500 -0.972843 Vib (Bot) 15 0.333931D+00 -0.476343 -1.096820 Vib (Bot) 16 0.249046D+00 -0.603720 -1.390117 Vib (V=0) 0.120419D+04 3.080697 7.093566 Vib (V=0) 1 0.532763D+01 0.726534 1.672906 Vib (V=0) 2 0.290139D+01 0.462606 1.065190 Vib (V=0) 3 0.220044D+01 0.342509 0.788655 Vib (V=0) 4 0.188796D+01 0.275992 0.635495 Vib (V=0) 5 0.152649D+01 0.183695 0.422974 Vib (V=0) 6 0.149755D+01 0.175380 0.403827 Vib (V=0) 7 0.143499D+01 0.156848 0.361155 Vib (V=0) 8 0.137453D+01 0.138155 0.318113 Vib (V=0) 9 0.133657D+01 0.125993 0.290109 Vib (V=0) 10 0.125547D+01 0.098805 0.227506 Vib (V=0) 11 0.122044D+01 0.086516 0.199210 Vib (V=0) 12 0.117130D+01 0.068668 0.158114 Vib (V=0) 13 0.114535D+01 0.058939 0.135712 Vib (V=0) 14 0.112681D+01 0.051850 0.119389 Vib (V=0) 15 0.110126D+01 0.041889 0.096452 Vib (V=0) 16 0.105859D+01 0.024728 0.056939 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.387880D+06 5.588697 12.868450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000020 -0.000000103 0.000003958 2 6 -0.000002065 0.000006729 -0.000000951 3 1 0.000000918 0.000001570 0.000000219 4 1 -0.000002245 0.000000211 0.000000028 5 6 -0.000004726 -0.000036834 0.000003798 6 6 0.000014752 0.000006194 0.000000704 7 1 -0.000002833 0.000000537 -0.000002556 8 1 -0.000001019 -0.000000692 0.000001861 9 6 -0.000007008 0.000000284 0.000000473 10 1 0.000002084 0.000000309 -0.000001077 11 6 -0.000000359 0.000001433 0.000000744 12 1 0.000000326 -0.000000331 0.000002672 13 1 -0.000001153 -0.000002755 -0.000000444 14 1 0.000001860 -0.000000794 -0.000000918 15 6 0.000003245 0.000005171 -0.000003199 16 1 -0.000001339 0.000000852 -0.000001339 17 1 0.000001977 -0.000002160 -0.000001938 18 1 -0.000002079 -0.000001900 -0.000000590 19 8 0.000000615 0.000023420 -0.000004676 20 8 0.000002984 0.000000574 -0.000005174 21 1 -0.000003956 -0.000001715 0.000008404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036834 RMS 0.000006414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021869 RMS 0.000003036 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 --- 0.00104 0.00116 0.00171 0.00298 0.00363 Eigenvalues --- 0.00729 0.00808 0.01337 0.04009 0.04231 Eigenvalues --- 0.04391 0.04452 0.04526 0.04554 0.04643 Eigenvalues --- 0.05541 0.05734 0.06392 0.07392 0.08020 Eigenvalues --- 0.10629 0.11550 0.12036 0.12125 0.12502 Eigenvalues --- 0.13085 0.13731 0.13858 0.14209 0.14569 Eigenvalues --- 0.14805 0.17714 0.18232 0.18365 0.18785 Eigenvalues --- 0.21277 0.26054 0.26113 0.28265 0.30924 Eigenvalues --- 0.31229 0.32695 0.32973 0.33159 0.33679 Eigenvalues --- 0.33752 0.33961 0.34077 0.34280 0.34533 Eigenvalues --- 0.34628 0.34755 0.35011 0.35577 0.35993 Eigenvalues --- 0.43930 0.52794 Angle between quadratic step and forces= 78.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024197 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 R2 2.05970 0.00000 0.00000 0.00000 0.00000 2.05969 R3 2.05862 0.00000 0.00000 -0.00001 -0.00001 2.05862 R4 2.87865 -0.00001 0.00000 -0.00004 -0.00004 2.87862 R5 2.92623 -0.00001 0.00000 -0.00006 -0.00006 2.92616 R6 2.87530 -0.00001 0.00000 -0.00003 -0.00003 2.87527 R7 2.71597 0.00002 0.00000 0.00012 0.00012 2.71609 R8 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R9 2.06848 0.00000 0.00000 -0.00001 -0.00001 2.06847 R10 2.80853 0.00000 0.00000 0.00002 0.00002 2.80855 R11 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R12 2.80353 0.00000 0.00000 -0.00001 -0.00001 2.80352 R13 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06489 R14 2.07360 0.00000 0.00000 -0.00001 -0.00001 2.07359 R15 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R16 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R17 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 R18 2.05613 0.00000 0.00000 -0.00001 -0.00001 2.05612 R19 2.69327 0.00000 0.00000 -0.00001 -0.00001 2.69326 R20 1.81746 -0.00001 0.00000 -0.00002 -0.00002 1.81744 A1 1.89166 0.00000 0.00000 0.00001 0.00001 1.89167 A2 1.90296 0.00000 0.00000 0.00001 0.00001 1.90297 A3 1.92977 0.00000 0.00000 0.00001 0.00001 1.92978 A4 1.88157 0.00000 0.00000 -0.00001 -0.00001 1.88156 A5 1.92392 0.00000 0.00000 0.00001 0.00001 1.92392 A6 1.93278 0.00000 0.00000 -0.00003 -0.00003 1.93276 A7 1.91829 0.00000 0.00000 0.00005 0.00005 1.91834 A8 1.94668 0.00000 0.00000 0.00001 0.00001 1.94669 A9 1.92487 0.00000 0.00000 -0.00005 -0.00005 1.92482 A10 1.95072 0.00000 0.00000 0.00004 0.00004 1.95076 A11 1.78707 0.00000 0.00000 -0.00002 -0.00002 1.78705 A12 1.93021 0.00000 0.00000 -0.00003 -0.00003 1.93018 A13 1.85069 0.00000 0.00000 0.00004 0.00004 1.85074 A14 1.86574 0.00000 0.00000 0.00001 0.00001 1.86575 A15 2.02918 0.00000 0.00000 0.00001 0.00001 2.02919 A16 1.87017 0.00000 0.00000 -0.00003 -0.00003 1.87014 A17 1.91994 0.00000 0.00000 -0.00002 -0.00002 1.91992 A18 1.92058 0.00000 0.00000 -0.00001 -0.00001 1.92057 A19 2.06479 0.00000 0.00000 -0.00002 -0.00002 2.06476 A20 2.13264 0.00000 0.00000 -0.00001 -0.00001 2.13264 A21 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A22 1.94183 0.00000 0.00000 0.00000 0.00000 1.94183 A23 1.94419 0.00000 0.00000 -0.00001 -0.00001 1.94418 A24 1.95017 0.00000 0.00000 0.00000 0.00000 1.95017 A25 1.85110 0.00000 0.00000 0.00000 0.00000 1.85110 A26 1.89531 0.00000 0.00000 0.00001 0.00001 1.89532 A27 1.87713 0.00000 0.00000 0.00000 0.00000 1.87713 A28 1.91784 0.00000 0.00000 -0.00001 -0.00001 1.91783 A29 1.92768 0.00000 0.00000 0.00000 0.00000 1.92767 A30 1.93184 0.00000 0.00000 0.00002 0.00002 1.93186 A31 1.89486 0.00000 0.00000 -0.00001 -0.00001 1.89485 A32 1.89370 0.00000 0.00000 0.00001 0.00001 1.89371 A33 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A34 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A35 1.76848 0.00000 0.00000 0.00000 0.00000 1.76848 D1 0.96953 0.00000 0.00000 -0.00035 -0.00035 0.96917 D2 -3.14004 0.00000 0.00000 -0.00026 -0.00026 -3.14030 D3 -0.98806 0.00000 0.00000 -0.00033 -0.00033 -0.98839 D4 -1.12176 0.00000 0.00000 -0.00038 -0.00038 -1.12214 D5 1.05186 0.00000 0.00000 -0.00028 -0.00028 1.05157 D6 -3.07934 0.00000 0.00000 -0.00035 -0.00035 -3.07970 D7 3.08077 0.00000 0.00000 -0.00035 -0.00035 3.08042 D8 -1.02880 0.00000 0.00000 -0.00025 -0.00025 -1.02905 D9 1.12319 0.00000 0.00000 -0.00032 -0.00032 1.12286 D10 0.94446 0.00000 0.00000 -0.00021 -0.00021 0.94424 D11 -1.04664 0.00000 0.00000 -0.00021 -0.00021 -1.04685 D12 3.08421 0.00000 0.00000 -0.00021 -0.00021 3.08401 D13 -1.22682 0.00000 0.00000 -0.00029 -0.00029 -1.22711 D14 3.06526 0.00000 0.00000 -0.00028 -0.00028 3.06498 D15 0.91293 0.00000 0.00000 -0.00028 -0.00028 0.91265 D16 2.99003 0.00000 0.00000 -0.00026 -0.00026 2.98977 D17 0.99893 0.00000 0.00000 -0.00025 -0.00025 0.99868 D18 -1.15340 0.00000 0.00000 -0.00025 -0.00025 -1.15365 D19 -1.11857 0.00000 0.00000 -0.00034 -0.00034 -1.11890 D20 3.07457 0.00000 0.00000 -0.00031 -0.00031 3.07426 D21 0.97267 0.00000 0.00000 -0.00032 -0.00032 0.97235 D22 1.03676 0.00000 0.00000 -0.00024 -0.00024 1.03652 D23 -1.05329 0.00000 0.00000 -0.00021 -0.00021 -1.05350 D24 3.12800 0.00000 0.00000 -0.00022 -0.00022 3.12778 D25 3.01567 0.00000 0.00000 -0.00026 -0.00026 3.01542 D26 0.92562 0.00000 0.00000 -0.00023 -0.00023 0.92539 D27 -1.17627 0.00000 0.00000 -0.00024 -0.00024 -1.17651 D28 -1.14160 0.00000 0.00000 -0.00015 -0.00015 -1.14175 D29 3.10072 0.00000 0.00000 -0.00017 -0.00017 3.10056 D30 1.01994 0.00000 0.00000 -0.00019 -0.00019 1.01975 D31 -1.52154 0.00000 0.00000 0.00012 0.00012 -1.52142 D32 1.43786 0.00000 0.00000 -0.00006 -0.00006 1.43780 D33 0.58151 0.00000 0.00000 0.00016 0.00016 0.58167 D34 -2.74227 0.00000 0.00000 -0.00002 -0.00002 -2.74229 D35 2.63808 0.00000 0.00000 0.00011 0.00011 2.63819 D36 -0.68570 0.00000 0.00000 -0.00007 -0.00007 -0.68577 D37 0.66578 0.00000 0.00000 -0.00007 -0.00007 0.66571 D38 -1.39570 0.00000 0.00000 -0.00006 -0.00006 -1.39577 D39 2.78746 0.00000 0.00000 -0.00006 -0.00006 2.78739 D40 -2.65868 0.00000 0.00000 -0.00026 -0.00026 -2.65894 D41 1.56301 0.00000 0.00000 -0.00025 -0.00025 1.56276 D42 -0.53701 0.00000 0.00000 -0.00025 -0.00025 -0.53726 D43 1.87899 0.00000 0.00000 0.00007 0.00007 1.87906 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-4.859218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5233 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5485 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4372 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4862 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0823 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0927 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0973 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4252 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3839 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0318 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5677 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8059 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2324 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7403 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9102 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5365 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.287 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.768 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.3915 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.5932 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0369 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.8991 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.2636 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1528 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0043 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0414 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.3036 -DE/DX = 0.0 ! ! A20 A(6,9,11) 122.1913 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.6965 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2589 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3939 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7366 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.0601 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5934 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.5515 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8842 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.4477 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6863 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5677 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5011 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.697 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9277 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3262 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.5497 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.9112 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6115 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2722 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2669 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.4334 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.515 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9459 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.3539 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.1134 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.9683 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 176.7123 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.2918 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.6265 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.3071 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.316 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 57.2343 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.0851 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.0891 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.1597 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.73 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.4021 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.3491 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.2212 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.7854 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.0342 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.3954 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -65.4089 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.6584 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.4383 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -87.178 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 82.3835 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 33.318 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -157.1205 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 151.1507 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -39.2878 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 38.1465 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -79.968 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 159.7095 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -152.3314 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 89.5541 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -30.7684 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.6582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE362\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\\M009\\0,2\H,1.5453004764,-0.8222499536,-1.9317914268\C,1.700843 5312,-1.0003067601,-0.8669598837\H,1.7631271455,-2.0761738949,-0.70383 95326\H,2.6528226503,-0.5625243599,-0.5689249158\C,0.5569202838,-0.409 3980967,-0.0528591457\C,-0.7940670257,-0.979145746,-0.5509054796\H,-0. 6952713269,-2.0665606021,-0.5133354243\H,-0.8879725615,-0.6997583038,- 1.6050677112\C,-2.0042462071,-0.5523750159,0.1988632162\H,-2.296344529 7,-1.1242281858,1.0701518531\C,-2.682200035,0.7406341209,-0.0647048555 \H,-2.6877858197,0.9747245277,-1.1320166282\H,-2.1617118162,1.57279698 91,0.4258697541\H,-3.7111014067,0.7379765283,0.2960087704\C,0.75294242 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