Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307048/Gau-3630.inp" -scrdir="/scratch/10307048/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3635. 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-p01-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; ---- M001 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.38785 1.54774 -1.59396 6 -1.45027 1.50647 -0.501 1 -1.13148 2.47443 -0.09648 1 -2.49516 1.34483 -0.22078 6 -0.56493 0.38144 0.0463 6 0.89142 0.54967 -0.45092 1 1.23342 1.54433 -0.12764 1 0.8545 0.59563 -1.55597 6 1.86907 -0.4931 -0.00874 1 1.5305 -1.52514 0.04109 6 3.33745 -0.22007 -0.02796 1 3.57561 0.757 0.41736 1 3.7432 -0.19552 -1.05715 1 3.9013 -0.9874 0.51524 6 -0.64466 0.29597 1.57414 1 -0.25506 1.21701 2.02343 1 -0.04879 -0.54187 1.95138 1 -1.68178 0.1734 1.90106 8 -0.94751 -0.88155 -0.56288 8 -2.33468 -1.18378 -0.22166 1 -2.2093 -2.00411 0.28778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5327 estimate D2E/DX2 ! ! R5 R(5,6) 1.5481 estimate D2E/DX2 ! ! R6 R(5,15) 1.5323 estimate D2E/DX2 ! ! R7 R(5,19) 1.4535 estimate D2E/DX2 ! ! R8 R(6,7) 1.1004 estimate D2E/DX2 ! ! R9 R(6,8) 1.1066 estimate D2E/DX2 ! ! R10 R(6,9) 1.4962 estimate D2E/DX2 ! ! R11 R(9,10) 1.0873 estimate D2E/DX2 ! ! R12 R(9,11) 1.4937 estimate D2E/DX2 ! ! R13 R(11,12) 1.0999 estimate D2E/DX2 ! ! R14 R(11,13) 1.1066 estimate D2E/DX2 ! ! R15 R(11,14) 1.0963 estimate D2E/DX2 ! ! R16 R(15,16) 1.0963 estimate D2E/DX2 ! ! R17 R(15,17) 1.0951 estimate D2E/DX2 ! ! R18 R(15,18) 1.0943 estimate D2E/DX2 ! ! R19 R(19,20) 1.4601 estimate D2E/DX2 ! ! R20 R(20,21) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5576 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3959 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5481 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2812 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3847 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6005 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4239 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.5268 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.641 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0407 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.9723 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.8384 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2333 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0891 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.362 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.4387 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8813 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.2338 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.1384 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.7403 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6986 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.7183 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.1166 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7964 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.1091 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.0481 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.7256 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.0759 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.9665 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6975 estimate D2E/DX2 ! ! A31 A(16,15,17) 107.9503 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.9666 estimate D2E/DX2 ! ! A33 A(17,15,18) 109.0914 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.3887 estimate D2E/DX2 ! ! A35 A(19,20,21) 100.0388 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.2156 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.5203 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.372 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.9087 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.3554 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.4963 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.2781 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.4578 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.6904 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.3832 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -55.382 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.1739 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.5889 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.6459 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 55.854 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.8456 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.0804 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -62.7115 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.4154 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.1493 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.8698 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.9453 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.4901 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.7695 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 174.1213 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.6859 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -66.5935 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -61.4216 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.4504 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.132 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 38.2813 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -159.6097 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 160.3421 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -37.549 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -83.8731 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 78.2358 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 46.7471 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -72.2173 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 167.9757 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -151.2421 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 89.7935 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -30.0135 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -116.9525 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 -1.387854 1.547736 -1.593956 2 6 0 -1.450269 1.506472 -0.501000 3 1 0 -1.131479 2.474425 -0.096481 4 1 0 -2.495160 1.344832 -0.220775 5 6 0 -0.564931 0.381438 0.046299 6 6 0 0.891420 0.549672 -0.450918 7 1 0 1.233420 1.544327 -0.127636 8 1 0 0.854500 0.595629 -1.555970 9 6 0 1.869065 -0.493101 -0.008740 10 1 0 1.530499 -1.525144 0.041093 11 6 0 3.337447 -0.220069 -0.027959 12 1 0 3.575606 0.757003 0.417358 13 1 0 3.743197 -0.195518 -1.057148 14 1 0 3.901296 -0.987396 0.515235 15 6 0 -0.644663 0.295967 1.574140 16 1 0 -0.255058 1.217011 2.023434 17 1 0 -0.048787 -0.541865 1.951378 18 1 0 -1.681781 0.173399 1.901057 19 8 0 -0.947509 -0.881547 -0.562881 20 8 0 -2.334680 -1.183778 -0.221657 21 1 0 -2.209303 -2.004106 0.287784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095514 0.000000 3 H 1.779582 1.096447 0.000000 4 H 1.775647 1.093824 1.775121 0.000000 5 C 2.174371 1.532665 2.173007 2.173762 0.000000 6 C 2.738203 2.530115 2.814679 3.486283 1.548059 7 H 3.003528 2.709801 2.541417 3.735075 2.148635 8 H 2.436412 2.693428 3.099047 3.682971 2.151262 9 C 4.157577 3.906225 4.221039 4.740192 2.586926 10 H 4.542330 4.285970 4.806413 4.950886 2.833004 11 C 5.282608 5.111451 5.218840 6.041970 3.949162 12 H 5.413555 5.163768 5.036886 6.132451 4.174060 13 H 5.445620 5.493465 5.640385 6.479915 4.484467 14 H 6.233032 5.990940 6.138992 6.848040 4.694762 15 C 3.486559 2.533876 2.788125 2.783195 1.532306 16 H 3.805012 2.808039 2.615959 3.173463 2.168702 17 H 4.327693 3.489125 3.803151 3.776588 2.179041 18 H 3.767003 2.756911 3.096403 2.556562 2.175031 19 O 2.675525 2.441154 3.393217 2.732951 1.453478 20 O 3.200133 2.845639 3.853026 2.533698 2.377754 21 H 4.102597 3.677291 4.622402 3.399372 2.907421 6 7 8 9 10 6 C 0.000000 7 H 1.100370 0.000000 8 H 1.106623 1.756060 0.000000 9 C 1.496224 2.137591 2.146764 0.000000 10 H 2.226063 3.088426 2.739574 1.087301 0.000000 11 C 2.598931 2.747719 3.027409 1.493674 2.230034 12 H 2.828735 2.530362 3.365187 2.157916 3.087431 13 H 3.009228 3.192183 3.036331 2.167968 2.805365 14 H 3.515023 3.733693 4.009841 2.156117 2.476825 15 C 2.554364 2.825180 3.483515 3.073592 3.224594 16 H 2.807520 2.636248 3.798601 3.400899 3.825873 17 H 2.801155 3.212250 3.796223 2.742735 2.666490 18 H 3.506384 3.807025 4.308368 4.086570 4.082065 19 O 2.332935 3.291011 2.532886 2.896731 2.630499 20 O 3.669486 4.492520 3.888129 4.265424 3.889110 21 H 4.084354 4.961481 4.420966 4.359375 3.778410 11 12 13 14 15 11 C 0.000000 12 H 1.099862 0.000000 13 H 1.106556 1.763392 0.000000 14 H 1.096256 1.777240 1.767613 0.000000 15 C 4.323218 4.400156 5.139898 4.840872 0.000000 16 H 4.379441 4.179124 5.241304 4.940582 1.096348 17 H 3.935468 4.144454 4.852868 4.226602 1.095143 18 H 5.391528 5.493821 6.190110 5.868449 1.094309 19 O 4.368586 4.909611 4.766304 4.968345 2.458681 20 O 5.756673 6.253515 6.214120 6.282434 2.875881 21 H 5.835145 6.411371 6.364911 6.198778 3.064824 16 17 18 19 20 16 H 0.000000 17 H 1.772395 0.000000 18 H 1.771903 1.783481 0.000000 19 O 3.401832 2.691576 2.779039 0.000000 20 O 3.889608 3.218608 2.602714 1.460144 0.000000 21 H 4.148150 3.094111 2.760880 1.891003 0.973749 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 -1.387854 1.547736 -1.593956 2 6 0 -1.450269 1.506472 -0.501000 3 1 0 -1.131479 2.474425 -0.096481 4 1 0 -2.495160 1.344832 -0.220775 5 6 0 -0.564931 0.381438 0.046299 6 6 0 0.891420 0.549672 -0.450918 7 1 0 1.233420 1.544327 -0.127636 8 1 0 0.854500 0.595629 -1.555970 9 6 0 1.869065 -0.493101 -0.008740 10 1 0 1.530499 -1.525144 0.041093 11 6 0 3.337447 -0.220069 -0.027959 12 1 0 3.575606 0.757003 0.417358 13 1 0 3.743197 -0.195518 -1.057148 14 1 0 3.901296 -0.987396 0.515235 15 6 0 -0.644663 0.295967 1.574140 16 1 0 -0.255058 1.217011 2.023434 17 1 0 -0.048787 -0.541865 1.951378 18 1 0 -1.681781 0.173399 1.901057 19 8 0 -0.947509 -0.881547 -0.562881 20 8 0 -2.334680 -1.183778 -0.221657 21 1 0 -2.209303 -2.004106 0.287784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2812699 1.1381578 1.0532049 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 406.3672048737 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 = 406.3546019739 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.75D-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) = -386.792951934 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.30597 -19.30579 -10.35204 -10.29237 -10.29167 Alpha occ. eigenvalues -- -10.28140 -10.27535 -10.27274 -1.21177 -1.01701 Alpha occ. eigenvalues -- -0.89788 -0.85973 -0.79033 -0.78734 -0.68277 Alpha occ. eigenvalues -- -0.65063 -0.60142 -0.57041 -0.55509 -0.53084 Alpha occ. eigenvalues -- -0.51616 -0.50661 -0.49164 -0.47915 -0.47018 Alpha occ. eigenvalues -- -0.45959 -0.45331 -0.43902 -0.42863 -0.40944 Alpha occ. eigenvalues -- -0.38589 -0.34816 -0.26758 Alpha virt. eigenvalues -- 0.02917 0.03341 0.03640 0.04100 0.05128 Alpha virt. eigenvalues -- 0.05277 0.05491 0.05945 0.06404 0.07427 Alpha virt. eigenvalues -- 0.07613 0.08201 0.08301 0.09311 0.10860 Alpha virt. eigenvalues -- 0.11164 0.11317 0.11707 0.12402 0.12429 Alpha virt. eigenvalues -- 0.13027 0.13382 0.13905 0.14122 0.14510 Alpha virt. eigenvalues -- 0.14935 0.15658 0.15930 0.16219 0.16697 Alpha virt. eigenvalues -- 0.17285 0.17709 0.18426 0.18618 0.19084 Alpha virt. eigenvalues -- 0.20212 0.20613 0.21312 0.21936 0.22251 Alpha virt. eigenvalues -- 0.22333 0.23400 0.23787 0.24194 0.24515 Alpha virt. eigenvalues -- 0.24998 0.25073 0.26154 0.26864 0.27715 Alpha virt. eigenvalues -- 0.28003 0.28437 0.29340 0.29544 0.30100 Alpha virt. eigenvalues -- 0.30282 0.30829 0.31516 0.32074 0.32617 Alpha virt. eigenvalues -- 0.33333 0.33722 0.34615 0.34877 0.35154 Alpha virt. eigenvalues -- 0.35497 0.35830 0.36129 0.36631 0.36953 Alpha virt. eigenvalues -- 0.37293 0.37445 0.38044 0.38216 0.38786 Alpha virt. eigenvalues -- 0.38992 0.39337 0.39994 0.40947 0.41065 Alpha virt. eigenvalues -- 0.41188 0.42081 0.42310 0.42536 0.43194 Alpha virt. eigenvalues -- 0.43309 0.43843 0.44791 0.45186 0.45528 Alpha virt. eigenvalues -- 0.46552 0.46642 0.47207 0.47487 0.47609 Alpha virt. eigenvalues -- 0.48177 0.48253 0.48490 0.48862 0.49600 Alpha virt. eigenvalues -- 0.50127 0.51018 0.51252 0.51529 0.52490 Alpha virt. eigenvalues -- 0.52597 0.53276 0.53482 0.54283 0.54793 Alpha virt. eigenvalues -- 0.55986 0.56634 0.56955 0.57357 0.57775 Alpha virt. eigenvalues -- 0.58265 0.58818 0.59583 0.60187 0.60694 Alpha virt. eigenvalues -- 0.61424 0.62293 0.62806 0.63013 0.64020 Alpha virt. eigenvalues -- 0.65043 0.66404 0.67213 0.67953 0.68285 Alpha virt. eigenvalues -- 0.68825 0.69865 0.70205 0.70814 0.71092 Alpha virt. eigenvalues -- 0.72173 0.73218 0.74234 0.74322 0.75238 Alpha virt. eigenvalues -- 0.76013 0.76342 0.76947 0.77557 0.78121 Alpha virt. eigenvalues -- 0.78732 0.79033 0.80006 0.80613 0.80906 Alpha virt. eigenvalues -- 0.81649 0.82512 0.82642 0.83797 0.84227 Alpha virt. eigenvalues -- 0.84716 0.85877 0.86342 0.86964 0.87547 Alpha virt. eigenvalues -- 0.87803 0.88445 0.88832 0.89406 0.89489 Alpha virt. eigenvalues -- 0.90272 0.91222 0.91447 0.91934 0.92764 Alpha virt. eigenvalues -- 0.93038 0.93826 0.94597 0.94954 0.95533 Alpha virt. eigenvalues -- 0.95854 0.96750 0.97845 0.98364 0.98703 Alpha virt. eigenvalues -- 0.99864 1.00679 1.01343 1.01513 1.02133 Alpha virt. eigenvalues -- 1.02968 1.03116 1.03975 1.04406 1.04878 Alpha virt. eigenvalues -- 1.05670 1.05996 1.06278 1.07455 1.07623 Alpha virt. eigenvalues -- 1.07909 1.09353 1.09900 1.10080 1.10468 Alpha virt. eigenvalues -- 1.11188 1.12446 1.13166 1.13949 1.14339 Alpha virt. eigenvalues -- 1.15052 1.15999 1.16685 1.17474 1.18407 Alpha virt. eigenvalues -- 1.18653 1.18900 1.20131 1.20481 1.20697 Alpha virt. eigenvalues -- 1.21218 1.22318 1.22878 1.23409 1.24325 Alpha virt. eigenvalues -- 1.25532 1.26484 1.27115 1.27408 1.28915 Alpha virt. eigenvalues -- 1.29913 1.30665 1.31002 1.32586 1.32770 Alpha virt. eigenvalues -- 1.33656 1.34157 1.36104 1.36602 1.37665 Alpha virt. eigenvalues -- 1.38591 1.39599 1.39773 1.40149 1.41692 Alpha virt. eigenvalues -- 1.41975 1.42318 1.43644 1.44001 1.44246 Alpha virt. eigenvalues -- 1.44873 1.46614 1.47338 1.48123 1.49011 Alpha virt. eigenvalues -- 1.49701 1.50625 1.50696 1.51752 1.52214 Alpha virt. eigenvalues -- 1.52760 1.53526 1.54349 1.54968 1.55510 Alpha virt. eigenvalues -- 1.55800 1.56995 1.57156 1.58752 1.59362 Alpha virt. eigenvalues -- 1.59633 1.59723 1.60921 1.61402 1.61665 Alpha virt. eigenvalues -- 1.62374 1.62980 1.63650 1.64941 1.65464 Alpha virt. eigenvalues -- 1.66248 1.66491 1.66964 1.67707 1.67860 Alpha virt. eigenvalues -- 1.68907 1.69426 1.70218 1.70889 1.72112 Alpha virt. eigenvalues -- 1.73063 1.73678 1.74929 1.75193 1.76675 Alpha virt. eigenvalues -- 1.77301 1.78076 1.78851 1.79730 1.80180 Alpha virt. eigenvalues -- 1.81793 1.82028 1.82368 1.84136 1.84571 Alpha virt. eigenvalues -- 1.85472 1.85649 1.86854 1.87315 1.88748 Alpha virt. eigenvalues -- 1.89717 1.90454 1.91383 1.92943 1.93872 Alpha virt. eigenvalues -- 1.94209 1.94851 1.95426 1.96643 1.98156 Alpha virt. eigenvalues -- 1.99709 2.01206 2.02005 2.03245 2.04005 Alpha virt. eigenvalues -- 2.04979 2.05700 2.06739 2.07071 2.07936 Alpha virt. eigenvalues -- 2.09333 2.10492 2.11037 2.12307 2.13760 Alpha virt. eigenvalues -- 2.14410 2.15118 2.15628 2.16370 2.17230 Alpha virt. eigenvalues -- 2.18209 2.19489 2.21308 2.22035 2.22778 Alpha virt. eigenvalues -- 2.24070 2.24842 2.25705 2.27299 2.28208 Alpha virt. eigenvalues -- 2.28367 2.32042 2.32597 2.33009 2.33894 Alpha virt. eigenvalues -- 2.34706 2.36816 2.38267 2.40021 2.42064 Alpha virt. eigenvalues -- 2.43536 2.43932 2.44824 2.46747 2.48165 Alpha virt. eigenvalues -- 2.50292 2.50733 2.54188 2.56333 2.58278 Alpha virt. eigenvalues -- 2.60864 2.61654 2.63515 2.68153 2.68431 Alpha virt. eigenvalues -- 2.69907 2.72588 2.73092 2.74181 2.78184 Alpha virt. eigenvalues -- 2.81020 2.83753 2.88927 2.90617 2.92769 Alpha virt. eigenvalues -- 2.96894 2.98429 3.01783 3.03097 3.04560 Alpha virt. eigenvalues -- 3.05458 3.08378 3.09889 3.12511 3.14367 Alpha virt. eigenvalues -- 3.18122 3.18245 3.18954 3.22425 3.24985 Alpha virt. eigenvalues -- 3.26886 3.28060 3.30628 3.32113 3.32967 Alpha virt. eigenvalues -- 3.33463 3.34421 3.36374 3.38252 3.39017 Alpha virt. eigenvalues -- 3.41140 3.41965 3.42663 3.43228 3.44673 Alpha virt. eigenvalues -- 3.44951 3.45487 3.46432 3.48029 3.49444 Alpha virt. eigenvalues -- 3.51140 3.53232 3.54037 3.54273 3.55382 Alpha virt. eigenvalues -- 3.56491 3.57266 3.58565 3.58999 3.60376 Alpha virt. eigenvalues -- 3.61308 3.62072 3.63519 3.65068 3.65960 Alpha virt. eigenvalues -- 3.66079 3.66943 3.68177 3.68978 3.71084 Alpha virt. eigenvalues -- 3.71793 3.73034 3.73398 3.74518 3.75764 Alpha virt. eigenvalues -- 3.76962 3.78218 3.79228 3.80048 3.80554 Alpha virt. eigenvalues -- 3.82904 3.83490 3.84556 3.85538 3.86312 Alpha virt. eigenvalues -- 3.87790 3.88944 3.89437 3.90931 3.92307 Alpha virt. eigenvalues -- 3.93676 3.94537 3.95651 3.97285 3.98719 Alpha virt. eigenvalues -- 3.99638 4.01255 4.02219 4.04293 4.05097 Alpha virt. eigenvalues -- 4.06288 4.06592 4.07377 4.08655 4.10419 Alpha virt. eigenvalues -- 4.11168 4.12109 4.13090 4.15111 4.16123 Alpha virt. eigenvalues -- 4.17092 4.17888 4.19462 4.20509 4.22263 Alpha virt. eigenvalues -- 4.23368 4.23822 4.26332 4.27290 4.27853 Alpha virt. eigenvalues -- 4.28554 4.32904 4.33473 4.35124 4.36633 Alpha virt. eigenvalues -- 4.39228 4.40504 4.41555 4.42872 4.44550 Alpha virt. eigenvalues -- 4.45904 4.47067 4.49662 4.49996 4.51584 Alpha virt. eigenvalues -- 4.53975 4.54254 4.55567 4.56360 4.57166 Alpha virt. eigenvalues -- 4.58499 4.59462 4.61554 4.62345 4.62552 Alpha virt. eigenvalues -- 4.64500 4.65550 4.66324 4.69386 4.69460 Alpha virt. eigenvalues -- 4.71150 4.72106 4.74452 4.75789 4.76897 Alpha virt. eigenvalues -- 4.78365 4.78876 4.81829 4.83421 4.85885 Alpha virt. eigenvalues -- 4.87170 4.88871 4.89981 4.90417 4.92634 Alpha virt. eigenvalues -- 4.94993 4.97045 4.98124 5.01300 5.02478 Alpha virt. eigenvalues -- 5.03191 5.03671 5.05948 5.06608 5.08429 Alpha virt. eigenvalues -- 5.08837 5.11484 5.13058 5.15283 5.16453 Alpha virt. eigenvalues -- 5.16908 5.18382 5.19607 5.20917 5.21663 Alpha virt. eigenvalues -- 5.21846 5.25213 5.25526 5.27170 5.27190 Alpha virt. eigenvalues -- 5.29030 5.30040 5.32424 5.34690 5.36645 Alpha virt. eigenvalues -- 5.37151 5.38876 5.39964 5.43681 5.46896 Alpha virt. eigenvalues -- 5.49290 5.49749 5.51599 5.51781 5.55452 Alpha virt. eigenvalues -- 5.57369 5.58985 5.62554 5.63551 5.67005 Alpha virt. eigenvalues -- 5.73380 5.75517 5.80089 5.81002 5.84203 Alpha virt. eigenvalues -- 5.86003 5.88760 5.90968 5.93222 5.95048 Alpha virt. eigenvalues -- 5.96385 5.99137 6.00757 6.04008 6.05553 Alpha virt. eigenvalues -- 6.07694 6.11168 6.20755 6.29371 6.34184 Alpha virt. eigenvalues -- 6.38150 6.40591 6.45650 6.50126 6.50639 Alpha virt. eigenvalues -- 6.53685 6.58986 6.63006 6.66511 6.66935 Alpha virt. eigenvalues -- 6.69919 6.72234 6.74837 6.79667 6.84573 Alpha virt. eigenvalues -- 6.90606 6.92192 6.96305 6.99016 7.02171 Alpha virt. eigenvalues -- 7.10370 7.13166 7.19319 7.29248 7.39310 Alpha virt. eigenvalues -- 7.52441 7.57120 7.73597 7.85915 8.15972 Alpha virt. eigenvalues -- 8.38412 15.13334 15.61463 16.24965 16.88608 Alpha virt. eigenvalues -- 17.35709 17.70888 18.72503 19.50125 Beta occ. eigenvalues -- -19.30594 -19.30580 -10.35178 -10.29246 -10.28218 Beta occ. eigenvalues -- -10.28107 -10.27524 -10.27274 -1.21173 -1.01667 Beta occ. eigenvalues -- -0.88894 -0.84956 -0.78947 -0.78564 -0.66875 Beta occ. eigenvalues -- -0.64120 -0.60054 -0.56703 -0.55218 -0.52507 Beta occ. eigenvalues -- -0.51144 -0.49792 -0.48679 -0.47517 -0.46914 Beta occ. eigenvalues -- -0.45893 -0.44800 -0.43551 -0.42425 -0.40735 Beta occ. eigenvalues -- -0.38516 -0.34799 Beta virt. eigenvalues -- 0.02218 0.03216 0.03581 0.03784 0.04381 Beta virt. eigenvalues -- 0.05371 0.05452 0.05836 0.06268 0.06535 Beta virt. eigenvalues -- 0.07611 0.07908 0.08456 0.08646 0.09397 Beta virt. eigenvalues -- 0.11003 0.11335 0.11487 0.11940 0.12509 Beta virt. eigenvalues -- 0.12543 0.13308 0.13492 0.14047 0.14274 Beta virt. eigenvalues -- 0.14683 0.15105 0.15788 0.16040 0.16388 Beta virt. eigenvalues -- 0.17083 0.17404 0.17815 0.18596 0.18877 Beta virt. eigenvalues -- 0.19243 0.20328 0.20742 0.21474 0.22077 Beta virt. eigenvalues -- 0.22355 0.22548 0.23505 0.24025 0.24273 Beta virt. eigenvalues -- 0.24767 0.25184 0.25312 0.26342 0.27026 Beta virt. eigenvalues -- 0.27881 0.28174 0.28567 0.29468 0.29693 Beta virt. eigenvalues -- 0.30322 0.30640 0.30998 0.31696 0.32125 Beta virt. eigenvalues -- 0.32772 0.33402 0.33805 0.34692 0.34962 Beta virt. eigenvalues -- 0.35588 0.35695 0.35940 0.36262 0.36658 Beta virt. eigenvalues -- 0.37223 0.37463 0.37885 0.38264 0.38318 Beta virt. eigenvalues -- 0.38907 0.39189 0.39512 0.40105 0.41071 Beta virt. eigenvalues -- 0.41192 0.41542 0.42192 0.42358 0.42618 Beta virt. eigenvalues -- 0.43334 0.43416 0.43994 0.44911 0.45198 Beta virt. eigenvalues -- 0.45686 0.46737 0.46861 0.47297 0.47592 Beta virt. eigenvalues -- 0.47814 0.48287 0.48429 0.48600 0.49003 Beta virt. eigenvalues -- 0.49817 0.50202 0.51162 0.51451 0.51613 Beta virt. eigenvalues -- 0.52577 0.52634 0.53371 0.53610 0.54349 Beta virt. eigenvalues -- 0.54988 0.56023 0.56729 0.57177 0.57452 Beta virt. eigenvalues -- 0.57815 0.58277 0.58923 0.59643 0.60307 Beta virt. eigenvalues -- 0.60854 0.61413 0.62417 0.62791 0.63030 Beta virt. eigenvalues -- 0.64150 0.65024 0.66483 0.67352 0.68049 Beta virt. eigenvalues -- 0.68324 0.68995 0.69857 0.70299 0.70865 Beta virt. eigenvalues -- 0.71149 0.72296 0.73230 0.74292 0.74377 Beta virt. eigenvalues -- 0.75278 0.76197 0.76470 0.76915 0.77794 Beta virt. eigenvalues -- 0.78108 0.78834 0.79273 0.80086 0.80602 Beta virt. eigenvalues -- 0.80993 0.81760 0.82582 0.82784 0.83788 Beta virt. eigenvalues -- 0.84294 0.84808 0.85909 0.86371 0.87091 Beta virt. eigenvalues -- 0.87629 0.87828 0.88532 0.88934 0.89446 Beta virt. eigenvalues -- 0.89617 0.90361 0.91274 0.91487 0.91958 Beta virt. eigenvalues -- 0.92787 0.93140 0.93984 0.94690 0.95185 Beta virt. eigenvalues -- 0.95494 0.95893 0.96816 0.97912 0.98375 Beta virt. eigenvalues -- 0.98776 0.99879 1.00805 1.01373 1.01655 Beta virt. eigenvalues -- 1.02191 1.03102 1.03210 1.03997 1.04532 Beta virt. eigenvalues -- 1.04937 1.05799 1.06038 1.06433 1.07403 Beta virt. eigenvalues -- 1.07683 1.07919 1.09457 1.09903 1.10091 Beta virt. eigenvalues -- 1.10512 1.11278 1.12511 1.13202 1.13978 Beta virt. eigenvalues -- 1.14431 1.15174 1.16004 1.16740 1.17502 Beta virt. eigenvalues -- 1.18534 1.18661 1.18959 1.20113 1.20540 Beta virt. eigenvalues -- 1.20773 1.21392 1.22311 1.22983 1.23518 Beta virt. eigenvalues -- 1.24410 1.25558 1.26471 1.27187 1.27405 Beta virt. eigenvalues -- 1.28980 1.29942 1.30639 1.31108 1.32600 Beta virt. eigenvalues -- 1.32819 1.33748 1.34153 1.36076 1.36643 Beta virt. eigenvalues -- 1.37669 1.38670 1.39617 1.39862 1.40432 Beta virt. eigenvalues -- 1.41698 1.42133 1.42341 1.43754 1.44040 Beta virt. eigenvalues -- 1.44228 1.45003 1.46643 1.47401 1.48239 Beta virt. eigenvalues -- 1.49117 1.49739 1.50712 1.50889 1.51916 Beta virt. eigenvalues -- 1.52341 1.52814 1.53604 1.54481 1.55046 Beta virt. eigenvalues -- 1.55578 1.55852 1.57110 1.57247 1.58829 Beta virt. eigenvalues -- 1.59493 1.59789 1.59877 1.61022 1.61502 Beta virt. eigenvalues -- 1.61794 1.62496 1.63072 1.63718 1.65079 Beta virt. eigenvalues -- 1.65556 1.66348 1.66600 1.67084 1.67777 Beta virt. eigenvalues -- 1.68017 1.68978 1.69602 1.70376 1.71029 Beta virt. eigenvalues -- 1.72409 1.73574 1.73810 1.74963 1.75410 Beta virt. eigenvalues -- 1.76763 1.77325 1.78226 1.78969 1.79933 Beta virt. eigenvalues -- 1.80228 1.81887 1.82163 1.82814 1.84206 Beta virt. eigenvalues -- 1.84920 1.85564 1.85715 1.86924 1.87482 Beta virt. eigenvalues -- 1.88792 1.89811 1.90529 1.91566 1.93049 Beta virt. eigenvalues -- 1.94038 1.94461 1.94963 1.95497 1.96965 Beta virt. eigenvalues -- 1.98346 1.99794 2.01364 2.02125 2.03413 Beta virt. eigenvalues -- 2.04030 2.05141 2.05816 2.06902 2.07268 Beta virt. eigenvalues -- 2.08182 2.09539 2.10703 2.11162 2.12430 Beta virt. eigenvalues -- 2.13881 2.14462 2.15185 2.15897 2.16483 Beta virt. eigenvalues -- 2.17489 2.18492 2.19626 2.21512 2.22135 Beta virt. eigenvalues -- 2.22915 2.24257 2.24997 2.25741 2.27402 Beta virt. eigenvalues -- 2.28358 2.28779 2.32180 2.32785 2.33296 Beta virt. eigenvalues -- 2.34165 2.34813 2.36998 2.38317 2.40177 Beta virt. eigenvalues -- 2.42129 2.43651 2.44185 2.45083 2.46861 Beta virt. eigenvalues -- 2.48225 2.50381 2.50878 2.54406 2.56594 Beta virt. eigenvalues -- 2.58346 2.61010 2.61842 2.63569 2.68296 Beta virt. eigenvalues -- 2.68473 2.69999 2.72674 2.73369 2.74264 Beta virt. eigenvalues -- 2.78373 2.81087 2.84012 2.89395 2.90778 Beta virt. eigenvalues -- 2.92897 2.97094 2.99073 3.01969 3.03147 Beta virt. eigenvalues -- 3.04921 3.07610 3.08619 3.10282 3.12649 Beta virt. eigenvalues -- 3.15155 3.18460 3.19055 3.19397 3.22994 Beta virt. eigenvalues -- 3.25422 3.27234 3.28387 3.31277 3.32589 Beta virt. eigenvalues -- 3.33349 3.34026 3.34792 3.37101 3.38494 Beta virt. eigenvalues -- 3.39817 3.41360 3.42363 3.42879 3.43571 Beta virt. eigenvalues -- 3.45211 3.45511 3.45653 3.46845 3.48386 Beta virt. eigenvalues -- 3.50148 3.51669 3.53576 3.54458 3.54670 Beta virt. eigenvalues -- 3.55660 3.56835 3.57602 3.58676 3.59136 Beta virt. eigenvalues -- 3.60743 3.61611 3.62278 3.64022 3.65888 Beta virt. eigenvalues -- 3.66067 3.66718 3.67296 3.68560 3.69306 Beta virt. eigenvalues -- 3.71458 3.72284 3.73262 3.73873 3.74971 Beta virt. eigenvalues -- 3.76753 3.77588 3.78529 3.79478 3.80339 Beta virt. eigenvalues -- 3.80801 3.83347 3.84019 3.85375 3.86055 Beta virt. eigenvalues -- 3.86788 3.88409 3.89186 3.89910 3.91523 Beta virt. eigenvalues -- 3.92636 3.94228 3.94888 3.96171 3.97834 Beta virt. eigenvalues -- 3.99222 3.99954 4.01512 4.02402 4.04488 Beta virt. eigenvalues -- 4.05319 4.06403 4.06910 4.07884 4.08895 Beta virt. eigenvalues -- 4.10724 4.11603 4.12771 4.13325 4.15566 Beta virt. eigenvalues -- 4.16557 4.17409 4.18273 4.19745 4.20813 Beta virt. eigenvalues -- 4.22485 4.23653 4.24133 4.26543 4.27455 Beta virt. eigenvalues -- 4.28055 4.28901 4.33214 4.33731 4.35414 Beta virt. eigenvalues -- 4.37093 4.39576 4.40736 4.41891 4.43136 Beta virt. eigenvalues -- 4.44856 4.46175 4.47227 4.50075 4.50355 Beta virt. eigenvalues -- 4.51709 4.54148 4.54650 4.55843 4.56646 Beta virt. eigenvalues -- 4.57415 4.58688 4.59851 4.61783 4.62525 Beta virt. eigenvalues -- 4.63016 4.64557 4.65817 4.66463 4.69517 Beta virt. eigenvalues -- 4.69740 4.71410 4.72337 4.74853 4.75966 Beta virt. eigenvalues -- 4.77016 4.78554 4.79165 4.81966 4.83676 Beta virt. eigenvalues -- 4.86022 4.87406 4.89297 4.90094 4.90667 Beta virt. eigenvalues -- 4.92818 4.95213 4.97624 4.98329 5.01581 Beta virt. eigenvalues -- 5.02767 5.03598 5.03855 5.06046 5.07010 Beta virt. eigenvalues -- 5.08875 5.09202 5.11830 5.13336 5.15560 Beta virt. eigenvalues -- 5.16576 5.17185 5.18694 5.19742 5.21153 Beta virt. eigenvalues -- 5.21858 5.22280 5.25486 5.25852 5.27359 Beta virt. eigenvalues -- 5.27453 5.29259 5.30259 5.32525 5.35087 Beta virt. eigenvalues -- 5.36744 5.37271 5.39079 5.40212 5.43850 Beta virt. eigenvalues -- 5.46991 5.49453 5.50145 5.51781 5.51944 Beta virt. eigenvalues -- 5.55718 5.57679 5.59101 5.62705 5.63744 Beta virt. eigenvalues -- 5.67149 5.73930 5.75794 5.80248 5.81148 Beta virt. eigenvalues -- 5.84433 5.86149 5.88977 5.91094 5.93259 Beta virt. eigenvalues -- 5.95203 5.96640 5.99574 6.00991 6.04157 Beta virt. eigenvalues -- 6.05651 6.07883 6.11233 6.20767 6.29671 Beta virt. eigenvalues -- 6.34581 6.38305 6.40665 6.45675 6.50152 Beta virt. eigenvalues -- 6.50901 6.53762 6.59002 6.63058 6.66533 Beta virt. eigenvalues -- 6.66941 6.70013 6.72241 6.74855 6.79667 Beta virt. eigenvalues -- 6.84576 6.90610 6.92200 6.96310 6.99022 Beta virt. eigenvalues -- 7.02173 7.10373 7.13169 7.19326 7.29249 Beta virt. eigenvalues -- 7.39315 7.52440 7.57122 7.73599 7.85916 Beta virt. eigenvalues -- 8.15978 8.38413 15.13347 15.61595 16.26401 Beta virt. eigenvalues -- 16.88646 17.35764 17.70904 18.72769 19.50352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409771 0.472490 0.011942 -0.020636 -0.051389 -0.036658 2 C 0.472490 6.926771 0.464709 0.395493 -0.502088 -0.047141 3 H 0.011942 0.464709 0.382880 -0.017440 -0.028548 -0.030289 4 H -0.020636 0.395493 -0.017440 0.415639 -0.038650 0.019693 5 C -0.051389 -0.502088 -0.028548 -0.038650 6.438248 -0.631847 6 C -0.036658 -0.047141 -0.030289 0.019693 -0.631847 6.382573 7 H -0.007354 -0.017201 -0.006650 0.004884 -0.017067 0.494249 8 H -0.029193 -0.103048 -0.013099 -0.002558 -0.175852 0.494963 9 C 0.009555 -0.009965 0.003799 -0.003853 0.116830 -0.216193 10 H 0.000755 0.004059 0.001309 -0.000392 0.052702 -0.016676 11 C 0.001429 0.003576 0.000620 0.001522 -0.051811 0.028695 12 H 0.000129 0.000780 0.000408 0.000031 -0.002447 -0.012854 13 H 0.000162 0.001035 0.000062 0.000083 -0.003512 -0.000931 14 H 0.000025 0.000537 0.000003 0.000073 -0.000826 -0.001022 15 C -0.002481 -0.116400 -0.023931 -0.044167 -0.520174 -0.051538 16 H -0.003876 -0.024364 -0.003467 0.001608 0.032662 -0.003734 17 H 0.001346 0.013135 0.002324 -0.006290 -0.106359 -0.073656 18 H -0.000871 -0.051471 -0.008189 -0.007875 -0.129126 0.025374 19 O 0.018461 0.070525 -0.000594 0.003592 -0.395627 0.059591 20 O -0.003194 0.063313 0.007969 -0.008436 -0.199049 -0.008502 21 H -0.000791 -0.021888 -0.001699 0.001151 -0.005036 0.012404 7 8 9 10 11 12 1 H -0.007354 -0.029193 0.009555 0.000755 0.001429 0.000129 2 C -0.017201 -0.103048 -0.009965 0.004059 0.003576 0.000780 3 H -0.006650 -0.013099 0.003799 0.001309 0.000620 0.000408 4 H 0.004884 -0.002558 -0.003853 -0.000392 0.001522 0.000031 5 C -0.017067 -0.175852 0.116830 0.052702 -0.051811 -0.002447 6 C 0.494249 0.494963 -0.216193 -0.016676 0.028695 -0.012854 7 H 0.454285 -0.012943 -0.131632 0.013305 0.011967 -0.002193 8 H -0.012943 0.540861 -0.090724 -0.025126 -0.020374 -0.002371 9 C -0.131632 -0.090724 6.970292 0.205810 -0.166110 -0.009341 10 H 0.013305 -0.025126 0.205810 0.457379 -0.030380 0.000531 11 C 0.011967 -0.020374 -0.166110 -0.030380 6.050812 0.394306 12 H -0.002193 -0.002371 -0.009341 0.000531 0.394306 0.358741 13 H -0.002397 0.001758 -0.028350 -0.004973 0.397538 0.011702 14 H -0.001447 0.000551 -0.029941 -0.006934 0.412115 -0.007794 15 C -0.013174 0.061290 -0.018080 -0.029633 -0.005365 0.002336 16 H 0.001000 0.005518 -0.008501 0.000409 -0.000228 0.000713 17 H -0.005948 0.003109 -0.014512 0.000159 -0.006832 -0.000344 18 H -0.000796 0.006216 0.020177 -0.002353 -0.002163 -0.000098 19 O -0.005411 0.003621 -0.015567 -0.022284 -0.000823 0.001459 20 O 0.000654 -0.008191 0.003129 0.005030 0.001477 0.000114 21 H 0.000770 0.000964 -0.001620 -0.001158 -0.000466 -0.000047 13 14 15 16 17 18 1 H 0.000162 0.000025 -0.002481 -0.003876 0.001346 -0.000871 2 C 0.001035 0.000537 -0.116400 -0.024364 0.013135 -0.051471 3 H 0.000062 0.000003 -0.023931 -0.003467 0.002324 -0.008189 4 H 0.000083 0.000073 -0.044167 0.001608 -0.006290 -0.007875 5 C -0.003512 -0.000826 -0.520174 0.032662 -0.106359 -0.129126 6 C -0.000931 -0.001022 -0.051538 -0.003734 -0.073656 0.025374 7 H -0.002397 -0.001447 -0.013174 0.001000 -0.005948 -0.000796 8 H 0.001758 0.000551 0.061290 0.005518 0.003109 0.006216 9 C -0.028350 -0.029941 -0.018080 -0.008501 -0.014512 0.020177 10 H -0.004973 -0.006934 -0.029633 0.000409 0.000159 -0.002353 11 C 0.397538 0.412115 -0.005365 -0.000228 -0.006832 -0.002163 12 H 0.011702 -0.007794 0.002336 0.000713 -0.000344 -0.000098 13 H 0.342010 0.000885 0.000258 0.000085 -0.000207 0.000022 14 H 0.000885 0.349863 -0.000004 -0.000170 0.000349 -0.000233 15 C 0.000258 -0.000004 6.704049 0.403985 0.474775 0.447093 16 H 0.000085 -0.000170 0.403985 0.369371 -0.003375 -0.006907 17 H -0.000207 0.000349 0.474775 -0.003375 0.445867 -0.027814 18 H 0.000022 -0.000233 0.447093 -0.006907 -0.027814 0.428298 19 O 0.000337 -0.000535 0.104759 -0.000355 0.034082 -0.004235 20 O -0.000055 0.000161 -0.010774 -0.000661 -0.004185 0.008820 21 H 0.000005 -0.000101 0.022650 -0.000417 0.001570 0.008648 19 20 21 1 H 0.018461 -0.003194 -0.000791 2 C 0.070525 0.063313 -0.021888 3 H -0.000594 0.007969 -0.001699 4 H 0.003592 -0.008436 0.001151 5 C -0.395627 -0.199049 -0.005036 6 C 0.059591 -0.008502 0.012404 7 H -0.005411 0.000654 0.000770 8 H 0.003621 -0.008191 0.000964 9 C -0.015567 0.003129 -0.001620 10 H -0.022284 0.005030 -0.001158 11 C -0.000823 0.001477 -0.000466 12 H 0.001459 0.000114 -0.000047 13 H 0.000337 -0.000055 0.000005 14 H -0.000535 0.000161 -0.000101 15 C 0.104759 -0.010774 0.022650 16 H -0.000355 -0.000661 -0.000417 17 H 0.034082 -0.004185 0.001570 18 H -0.004235 0.008820 0.008648 19 O 8.848886 -0.115047 0.012492 20 O -0.115047 8.430175 0.184631 21 H 0.012492 0.184631 0.609790 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001130 -0.005023 -0.002154 0.002121 0.005105 -0.002845 2 C -0.005023 0.008119 0.000259 0.002774 -0.000389 0.001183 3 H -0.002154 0.000259 0.000583 0.001272 -0.000236 -0.000101 4 H 0.002121 0.002774 0.001272 -0.006776 -0.002233 0.003080 5 C 0.005105 -0.000389 -0.000236 -0.002233 0.016395 -0.001762 6 C -0.002845 0.001183 -0.000101 0.003080 -0.001762 -0.052688 7 H -0.002873 -0.001365 0.000810 0.000722 -0.004909 0.017695 8 H 0.004209 -0.000179 -0.000223 -0.000817 -0.002787 0.017620 9 C 0.000339 -0.004803 -0.001390 0.000090 0.005071 -0.068136 10 H 0.000023 -0.001118 -0.000179 0.000035 0.003975 0.008724 11 C 0.000277 0.000777 0.000248 -0.000258 0.001920 0.025191 12 H 0.000016 -0.000035 -0.000023 -0.000019 0.000282 0.004136 13 H 0.000057 0.000075 0.000023 -0.000020 0.000663 0.001711 14 H -0.000003 0.000029 0.000010 -0.000009 -0.000624 0.001532 15 C -0.000627 0.001406 0.000453 0.000399 -0.006183 0.005999 16 H 0.000369 0.001339 0.000401 -0.000613 -0.002221 -0.000413 17 H -0.000388 0.000190 0.000377 -0.000464 0.002324 0.004706 18 H 0.000864 -0.003233 -0.000922 0.000622 -0.000232 -0.008060 19 O -0.000370 0.000545 0.000303 -0.000344 -0.002927 0.002003 20 O -0.000726 -0.000016 0.000021 0.000394 0.001328 0.000644 21 H 0.000056 -0.000140 -0.000017 0.000039 -0.000198 -0.000315 7 8 9 10 11 12 1 H -0.002873 0.004209 0.000339 0.000023 0.000277 0.000016 2 C -0.001365 -0.000179 -0.004803 -0.001118 0.000777 -0.000035 3 H 0.000810 -0.000223 -0.001390 -0.000179 0.000248 -0.000023 4 H 0.000722 -0.000817 0.000090 0.000035 -0.000258 -0.000019 5 C -0.004909 -0.002787 0.005071 0.003975 0.001920 0.000282 6 C 0.017695 0.017620 -0.068136 0.008724 0.025191 0.004136 7 H 0.031779 -0.005892 -0.039552 0.002260 0.003879 0.001054 8 H -0.005892 0.035674 0.022966 0.001378 0.000945 0.000907 9 C -0.039552 0.022966 1.334857 -0.067324 -0.080631 -0.014758 10 H 0.002260 0.001378 -0.067324 -0.073107 0.009911 0.000155 11 C 0.003879 0.000945 -0.080631 0.009911 -0.048320 0.003459 12 H 0.001054 0.000907 -0.014758 0.000155 0.003459 0.007233 13 H -0.001004 -0.000241 -0.010027 0.000623 0.020579 -0.000321 14 H 0.000616 -0.000467 -0.000707 -0.000243 0.002481 0.002637 15 C 0.003489 0.000547 -0.009782 -0.003065 -0.000506 -0.000249 16 H -0.000429 -0.000249 0.001447 0.000159 -0.000469 -0.000063 17 H 0.001632 -0.000455 -0.011118 -0.001608 0.000521 -0.000017 18 H -0.002191 0.000664 0.013470 0.000196 -0.000802 0.000007 19 O 0.001428 -0.001051 -0.005779 0.001922 -0.000362 -0.000015 20 O 0.000293 -0.000036 -0.000778 -0.000445 -0.000049 -0.000022 21 H -0.000071 0.000081 0.000306 0.000000 0.000025 0.000005 13 14 15 16 17 18 1 H 0.000057 -0.000003 -0.000627 0.000369 -0.000388 0.000864 2 C 0.000075 0.000029 0.001406 0.001339 0.000190 -0.003233 3 H 0.000023 0.000010 0.000453 0.000401 0.000377 -0.000922 4 H -0.000020 -0.000009 0.000399 -0.000613 -0.000464 0.000622 5 C 0.000663 -0.000624 -0.006183 -0.002221 0.002324 -0.000232 6 C 0.001711 0.001532 0.005999 -0.000413 0.004706 -0.008060 7 H -0.001004 0.000616 0.003489 -0.000429 0.001632 -0.002191 8 H -0.000241 -0.000467 0.000547 -0.000249 -0.000455 0.000664 9 C -0.010027 -0.000707 -0.009782 0.001447 -0.011118 0.013470 10 H 0.000623 -0.000243 -0.003065 0.000159 -0.001608 0.000196 11 C 0.020579 0.002481 -0.000506 -0.000469 0.000521 -0.000802 12 H -0.000321 0.002637 -0.000249 -0.000063 -0.000017 0.000007 13 H 0.037559 -0.004103 -0.000324 0.000055 -0.000381 0.000061 14 H -0.004103 0.007358 0.000511 -0.000106 0.000480 -0.000097 15 C -0.000324 0.000511 0.031509 0.001815 0.002206 -0.008825 16 H 0.000055 -0.000106 0.001815 -0.001319 -0.000257 -0.000895 17 H -0.000381 0.000480 0.002206 -0.000257 -0.003150 -0.004259 18 H 0.000061 -0.000097 -0.008825 -0.000895 -0.004259 0.015994 19 O -0.000182 0.000072 -0.000324 -0.000184 -0.000906 0.000615 20 O -0.000024 0.000032 -0.000042 0.000062 0.000531 -0.001256 21 H 0.000011 -0.000012 -0.000188 0.000018 -0.000197 0.000442 19 20 21 1 H -0.000370 -0.000726 0.000056 2 C 0.000545 -0.000016 -0.000140 3 H 0.000303 0.000021 -0.000017 4 H -0.000344 0.000394 0.000039 5 C -0.002927 0.001328 -0.000198 6 C 0.002003 0.000644 -0.000315 7 H 0.001428 0.000293 -0.000071 8 H -0.001051 -0.000036 0.000081 9 C -0.005779 -0.000778 0.000306 10 H 0.001922 -0.000445 0.000000 11 C -0.000362 -0.000049 0.000025 12 H -0.000015 -0.000022 0.000005 13 H -0.000182 -0.000024 0.000011 14 H 0.000072 0.000032 -0.000012 15 C -0.000324 -0.000042 -0.000188 16 H -0.000184 0.000062 0.000018 17 H -0.000906 0.000531 -0.000197 18 H 0.000615 -0.001256 0.000442 19 O 0.001203 -0.000414 0.000436 20 O -0.000414 0.001509 -0.000362 21 H 0.000436 -0.000362 0.000073 Mulliken charges and spin densities: 1 2 1 H 0.230375 -0.000442 2 C -1.522857 0.000396 3 H 0.257882 -0.000485 4 H 0.306530 -0.000005 5 C 2.218965 0.012360 6 C -0.386502 -0.040096 7 H 0.243100 0.007371 8 H 0.364627 0.072596 9 C -0.585203 1.063762 10 H 0.398459 -0.117726 11 C -1.019504 -0.061183 12 H 0.266238 0.004368 13 H 0.284482 0.044790 14 H 0.284444 0.009389 15 C -1.385473 0.018220 16 H 0.240704 -0.001553 17 H 0.272808 -0.010232 18 H 0.297480 0.002163 19 O -0.597328 -0.004331 20 O -0.347375 0.000645 21 H 0.178148 -0.000007 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.728070 -0.000536 5 C 2.218965 0.012360 6 C 0.221225 0.039870 9 C -0.186744 0.946036 11 C -0.184339 -0.002636 15 C -0.574481 0.008598 19 O -0.597328 -0.004331 20 O -0.169227 0.000638 Electronic spatial extent (au): = 1261.3365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8652 Y= 0.3011 Z= 1.2516 Tot= 1.5510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9117 YY= -47.1263 ZZ= -52.1497 XY= 1.1947 XZ= -3.0897 YZ= -2.4904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5158 YY= 3.2696 ZZ= -1.7538 XY= 1.1947 XZ= -3.0897 YZ= -2.4904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3952 YYY= -18.8918 ZZZ= -4.9512 XYY= -11.3714 XXY= -7.1861 XXZ= 4.7032 XZZ= -4.3886 YZZ= -1.2978 YYZ= 5.1377 XYZ= 4.8340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.6712 YYYY= -290.0682 ZZZZ= -243.5132 XXXY= 18.0681 XXXZ= -11.5880 YYYX= 42.0465 YYYZ= -2.1782 ZZZX= 0.2659 ZZZY= -0.2016 XXYY= -219.0779 XXZZ= -228.4755 YYZZ= -94.6289 XXYZ= -10.7241 YYXZ= -4.0581 ZZXY= 4.5803 N-N= 4.063546019739D+02 E-N=-1.715174244033D+03 KE= 3.841638135770D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00072 0.00026 0.00024 2 C(13) -0.00131 -1.47016 -0.52459 -0.49039 3 H(1) 0.00008 0.33903 0.12098 0.11309 4 H(1) -0.00004 -0.16914 -0.06035 -0.05642 5 C(13) 0.01172 13.17360 4.70067 4.39424 6 C(13) -0.02665 -29.95961 -10.69033 -9.99345 7 H(1) 0.00672 30.05949 10.72597 10.02677 8 H(1) 0.02603 116.34861 41.51608 38.80972 9 C(13) 0.04883 54.88887 19.58571 18.30896 10 H(1) -0.01241 -55.47437 -19.79463 -18.50426 11 C(13) -0.02659 -29.88985 -10.66544 -9.97018 12 H(1) 0.01021 45.64515 16.28732 15.22558 13 H(1) 0.02856 127.66893 45.55545 42.58577 14 H(1) 0.00413 18.47070 6.59080 6.16116 15 C(13) 0.00160 1.80060 0.64250 0.60061 16 H(1) -0.00005 -0.20350 -0.07261 -0.06788 17 H(1) 0.00058 2.60873 0.93086 0.87018 18 H(1) 0.00003 0.15101 0.05388 0.05037 19 O(17) 0.00001 -0.00765 -0.00273 -0.00255 20 O(17) 0.00023 -0.13744 -0.04904 -0.04584 21 H(1) -0.00002 -0.09751 -0.03479 -0.03252 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002432 -0.001124 -0.001308 2 Atom 0.002199 -0.001839 -0.000360 3 Atom 0.000903 0.000865 -0.001769 4 Atom 0.002145 -0.001013 -0.001131 5 Atom 0.023875 -0.011396 -0.012479 6 Atom 0.000127 -0.002526 0.002399 7 Atom -0.006494 0.014586 -0.008092 8 Atom -0.002105 -0.001663 0.003768 9 Atom -0.540370 -0.501607 1.041977 10 Atom -0.057849 0.058555 -0.000706 11 Atom 0.012249 -0.012586 0.000337 12 Atom 0.008407 -0.000019 -0.008388 13 Atom 0.010314 -0.008690 -0.001624 14 Atom 0.015107 -0.007637 -0.007470 15 Atom 0.005888 -0.001635 -0.004254 16 Atom 0.000859 -0.000227 -0.000633 17 Atom 0.007015 -0.007318 0.000302 18 Atom 0.003380 -0.002330 -0.001051 19 Atom 0.005827 -0.003337 -0.002491 20 Atom 0.007053 -0.003295 -0.003758 21 Atom 0.002398 -0.000811 -0.001587 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002610 0.001254 -0.000916 2 Atom -0.002384 0.001235 -0.000436 3 Atom -0.002815 -0.000010 -0.000131 4 Atom -0.001413 0.000111 -0.000183 5 Atom -0.001817 -0.002732 -0.001286 6 Atom -0.011987 0.010632 -0.005890 7 Atom -0.008100 -0.000003 -0.003511 8 Atom -0.008056 0.006489 -0.008171 9 Atom -0.029707 -0.170892 0.290040 10 Atom 0.042102 -0.012330 0.000914 11 Atom 0.004946 -0.006754 0.000750 12 Atom 0.012028 0.002968 0.000926 13 Atom 0.003203 -0.008602 -0.001545 14 Atom -0.005826 0.004399 0.000045 15 Atom -0.009250 -0.001339 -0.003482 16 Atom -0.003736 -0.003778 0.003334 17 Atom -0.001621 -0.011090 -0.001136 18 Atom -0.000826 -0.002679 -0.000074 19 Atom 0.002533 0.001903 -0.001751 20 Atom 0.002293 0.000650 0.000164 21 Atom 0.001680 -0.000159 -0.000192 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.366 -0.488 -0.456 0.3999 0.8830 0.2456 1 H(1) Bbb -0.0017 -0.895 -0.319 -0.298 -0.3486 -0.1013 0.9318 Bcc 0.0042 2.261 0.807 0.754 0.8477 -0.4583 0.2673 Baa -0.0030 -0.396 -0.141 -0.132 0.4300 0.9012 -0.0534 2 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 -0.2533 0.1771 0.9510 Bcc 0.0037 0.499 0.178 0.167 0.8666 -0.3954 0.3044 Baa -0.0020 -1.056 -0.377 -0.352 0.6311 0.6446 0.4315 3 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.3142 -0.2961 0.9020 Bcc 0.0037 1.975 0.705 0.659 0.7092 -0.7048 0.0157 Baa -0.0016 -0.849 -0.303 -0.283 0.3326 0.9012 0.2777 4 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 -0.1391 -0.2444 0.9596 Bcc 0.0027 1.436 0.512 0.479 0.9327 -0.3578 0.0441 Baa -0.0136 -1.828 -0.652 -0.610 0.0872 0.5510 0.8299 5 C(13) Bbb -0.0105 -1.415 -0.505 -0.472 0.0001 0.8331 -0.5531 Bcc 0.0242 3.242 1.157 1.082 0.9962 -0.0483 -0.0726 Baa -0.0139 -1.871 -0.668 -0.624 0.7290 0.6396 -0.2438 6 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 -0.2466 0.5777 0.7781 Bcc 0.0193 2.588 0.924 0.863 0.6385 -0.5072 0.5789 Baa -0.0101 -5.370 -1.916 -1.791 0.7431 0.3273 0.5837 7 H(1) Bbb -0.0077 -4.109 -1.466 -1.371 -0.5909 -0.0884 0.8019 Bcc 0.0178 9.479 3.382 3.162 -0.3141 0.9408 -0.1277 Baa -0.0101 -5.386 -1.922 -1.797 0.6430 0.7525 0.1426 8 H(1) Bbb -0.0053 -2.853 -1.018 -0.952 -0.5798 0.3567 0.7325 Bcc 0.0154 8.239 2.940 2.748 0.5004 -0.5537 0.6657 Baa -0.5589 -75.004 -26.763 -25.019 0.9568 -0.2505 0.1475 9 C(13) Bbb -0.5539 -74.333 -26.524 -24.795 0.2713 0.9517 -0.1439 Bcc 1.1129 149.337 53.287 49.813 -0.1043 0.1777 0.9785 Baa -0.0735 -39.197 -13.987 -13.075 0.9397 -0.3008 0.1630 10 H(1) Bbb 0.0012 0.619 0.221 0.206 -0.1426 0.0889 0.9858 Bcc 0.0723 38.579 13.766 12.868 0.3110 0.9495 -0.0406 Baa -0.0139 -1.859 -0.663 -0.620 -0.2229 0.9621 -0.1570 11 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 0.3494 0.2292 0.9085 Bcc 0.0159 2.137 0.763 0.713 0.9101 0.1477 -0.3872 Baa -0.0096 -5.122 -1.828 -1.708 -0.4563 0.5019 0.7347 12 H(1) Bbb -0.0077 -4.098 -1.462 -1.367 0.3622 -0.6494 0.6686 Bcc 0.0173 9.219 3.290 3.075 0.8127 0.5712 0.1146 Baa -0.0092 -4.919 -1.755 -1.641 -0.1467 0.9886 0.0350 13 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 0.4578 0.0364 0.8883 Bcc 0.0153 8.185 2.921 2.730 0.8769 0.1463 -0.4579 Baa -0.0098 -5.210 -1.859 -1.738 0.2815 0.7828 -0.5549 14 H(1) Bbb -0.0075 -3.994 -1.425 -1.332 -0.0089 0.5804 0.8143 Bcc 0.0173 9.204 3.284 3.070 0.9595 -0.2243 0.1704 Baa -0.0101 -1.358 -0.485 -0.453 0.4574 0.7152 0.5286 15 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 -0.3366 -0.4109 0.8473 Bcc 0.0122 1.631 0.582 0.544 0.8231 -0.5654 0.0528 Baa -0.0038 -2.049 -0.731 -0.683 0.3313 -0.4317 0.8390 16 H(1) Bbb -0.0035 -1.843 -0.658 -0.615 0.6964 0.7118 0.0912 Bcc 0.0073 3.892 1.389 1.298 0.6366 -0.5540 -0.5365 Baa -0.0095 -5.086 -1.815 -1.697 0.4663 0.6494 0.6008 17 H(1) Bbb -0.0057 -3.058 -1.091 -1.020 -0.3689 0.7600 -0.5351 Bcc 0.0153 8.144 2.906 2.716 0.8040 -0.0278 -0.5939 Baa -0.0028 -1.481 -0.529 -0.494 0.3492 0.7408 0.5739 18 H(1) Bbb -0.0019 -1.034 -0.369 -0.345 0.2515 -0.6640 0.7041 Bcc 0.0047 2.516 0.898 0.839 0.9027 -0.1015 -0.4182 Baa -0.0056 0.405 0.144 0.135 -0.2673 0.7598 0.5927 19 O(17) Bbb -0.0011 0.081 0.029 0.027 0.0074 -0.6134 0.7897 Bcc 0.0067 -0.485 -0.173 -0.162 0.9636 0.2154 0.1584 Baa -0.0038 0.276 0.099 0.092 0.0739 -0.5802 0.8111 20 O(17) Bbb -0.0038 0.272 0.097 0.091 -0.2020 0.7877 0.5819 Bcc 0.0076 -0.548 -0.196 -0.183 0.9766 0.2069 0.0590 Baa -0.0017 -0.898 -0.320 -0.299 -0.2014 0.5645 0.8005 21 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 -0.3419 0.7253 -0.5975 Bcc 0.0031 1.669 0.595 0.557 0.9179 0.3940 -0.0469 --------------------------------------------------------------------------------- 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 0.000202775 -0.000561801 0.003825379 2 6 0.000873043 -0.000493549 0.000366602 3 1 -0.000637288 -0.003709182 -0.001073201 4 1 0.003693674 0.000141191 -0.000576452 5 6 -0.000476046 -0.004574476 -0.002060665 6 6 -0.000927687 0.000584751 0.000665482 7 1 -0.001178808 -0.003431666 -0.000751334 8 1 0.000166033 -0.000560747 0.004049184 9 6 -0.000015219 0.000833068 -0.001779608 10 1 0.000832911 0.003615471 0.000179094 11 6 -0.000090504 0.000319952 -0.000069880 12 1 -0.001536640 -0.003466974 -0.001559802 13 1 -0.002421049 -0.000180467 0.003895521 14 1 -0.002615589 0.002770092 -0.002014842 15 6 0.000292135 0.000337783 -0.000931292 16 1 -0.001193659 -0.002972380 -0.002291365 17 1 -0.001721750 0.002534860 -0.001958402 18 1 0.003355187 0.000307398 -0.001634534 19 8 -0.013487691 0.003757662 0.007314381 20 8 0.017959930 -0.005636851 0.002167195 21 1 -0.001073757 0.010385867 -0.005761461 ------------------------------------------------------------------- Cartesian Forces: Max 0.017959930 RMS 0.003927504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017865405 RMS 0.003233694 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 0.00339 0.00499 0.00816 Eigenvalues --- 0.00850 0.00975 0.00984 0.03700 0.04094 Eigenvalues --- 0.05396 0.05508 0.05581 0.05602 0.05654 Eigenvalues --- 0.05702 0.06979 0.07081 0.07143 0.09920 Eigenvalues --- 0.13243 0.15332 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16735 0.21979 Eigenvalues --- 0.22111 0.25000 0.27817 0.29179 0.29212 Eigenvalues --- 0.32777 0.32960 0.32967 0.33050 0.33641 Eigenvalues --- 0.33697 0.34078 0.34089 0.34100 0.34183 Eigenvalues --- 0.34225 0.34319 0.34374 0.35126 0.36946 Eigenvalues --- 0.37793 0.52618 RFO step: Lambda=-3.09330022D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04072096 RMS(Int)= 0.00158270 Iteration 2 RMS(Cart)= 0.00144853 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07022 -0.00383 0.00000 -0.01109 -0.01109 2.05913 R2 2.07198 -0.00386 0.00000 -0.01121 -0.01121 2.06077 R3 2.06703 -0.00370 0.00000 -0.01066 -0.01066 2.05637 R4 2.89632 -0.00669 0.00000 -0.02268 -0.02268 2.87363 R5 2.92541 -0.00811 0.00000 -0.02884 -0.02884 2.89656 R6 2.89564 -0.00685 0.00000 -0.02319 -0.02319 2.87245 R7 2.74667 -0.00985 0.00000 -0.02584 -0.02584 2.72084 R8 2.07940 -0.00369 0.00000 -0.01087 -0.01087 2.06853 R9 2.09121 -0.00407 0.00000 -0.01224 -0.01224 2.07897 R10 2.82745 -0.00693 0.00000 -0.02095 -0.02095 2.80651 R11 2.05470 -0.00368 0.00000 -0.01039 -0.01039 2.04431 R12 2.82263 -0.00666 0.00000 -0.01995 -0.01995 2.80268 R13 2.07844 -0.00404 0.00000 -0.01189 -0.01189 2.06655 R14 2.09109 -0.00452 0.00000 -0.01357 -0.01357 2.07752 R15 2.07162 -0.00428 0.00000 -0.01245 -0.01245 2.05918 R16 2.07180 -0.00386 0.00000 -0.01122 -0.01122 2.06058 R17 2.06952 -0.00355 0.00000 -0.01028 -0.01028 2.05924 R18 2.06794 -0.00370 0.00000 -0.01069 -0.01069 2.05725 R19 2.75927 -0.01787 0.00000 -0.04795 -0.04795 2.71132 R20 1.84012 -0.01190 0.00000 -0.02249 -0.02249 1.81763 A1 1.89469 0.00064 0.00000 0.00361 0.00360 1.89829 A2 1.89187 0.00064 0.00000 0.00465 0.00465 1.89652 A3 1.92943 -0.00056 0.00000 -0.00320 -0.00321 1.92622 A4 1.88986 0.00060 0.00000 0.00327 0.00326 1.89313 A5 1.92658 -0.00074 0.00000 -0.00494 -0.00495 1.92163 A6 1.93034 -0.00051 0.00000 -0.00298 -0.00298 1.92736 A7 1.92726 -0.00007 0.00000 -0.00085 -0.00086 1.92640 A8 1.94651 0.00035 0.00000 0.00073 0.00072 1.94723 A9 1.91360 0.00011 0.00000 0.00421 0.00421 1.91780 A10 1.95548 -0.00056 0.00000 -0.00619 -0.00620 1.94928 A11 1.77975 0.00042 0.00000 0.00396 0.00396 1.78371 A12 1.93449 -0.00024 0.00000 -0.00146 -0.00145 1.93304 A13 1.87157 0.00068 0.00000 0.00173 0.00171 1.87328 A14 1.86906 0.00081 0.00000 0.00379 0.00378 1.87284 A15 2.03090 -0.00250 0.00000 -0.01277 -0.01279 2.01811 A16 1.84025 -0.00009 0.00000 0.00551 0.00550 1.84575 A17 1.91779 0.00064 0.00000 0.00100 0.00098 1.91877 A18 1.92394 0.00067 0.00000 0.00248 0.00248 1.92642 A19 2.06190 0.00040 0.00000 0.00253 0.00251 2.06441 A20 2.10732 -0.00134 0.00000 -0.00519 -0.00521 2.10210 A21 2.07168 0.00094 0.00000 0.00597 0.00595 2.07763 A22 1.94985 -0.00067 0.00000 -0.00425 -0.00426 1.94559 A23 1.95680 -0.00095 0.00000 -0.00612 -0.00613 1.95068 A24 1.95122 -0.00028 0.00000 -0.00129 -0.00129 1.94993 A25 1.85195 0.00073 0.00000 0.00370 0.00368 1.85564 A26 1.88580 0.00062 0.00000 0.00431 0.00431 1.89011 A27 1.86271 0.00071 0.00000 0.00457 0.00457 1.86728 A28 1.92119 -0.00083 0.00000 -0.00502 -0.00503 1.91615 A29 1.93673 -0.00086 0.00000 -0.00564 -0.00566 1.93108 A30 1.93204 -0.00041 0.00000 -0.00223 -0.00224 1.92980 A31 1.88409 0.00080 0.00000 0.00433 0.00431 1.88840 A32 1.88437 0.00072 0.00000 0.00511 0.00511 1.88948 A33 1.90400 0.00067 0.00000 0.00397 0.00396 1.90797 A34 1.90919 -0.00315 0.00000 -0.01246 -0.01246 1.89673 A35 1.74601 -0.00075 0.00000 -0.00460 -0.00460 1.74141 D1 0.96369 0.00031 0.00000 0.00615 0.00615 0.96984 D2 -3.13322 -0.00022 0.00000 -0.00201 -0.00202 -3.13524 D3 -0.98388 -0.00021 0.00000 -0.00040 -0.00040 -0.98428 D4 -1.13287 0.00036 0.00000 0.00692 0.00692 -1.12595 D5 1.05340 -0.00017 0.00000 -0.00124 -0.00125 1.05215 D6 -3.08044 -0.00016 0.00000 0.00037 0.00037 -3.08007 D7 3.05918 0.00042 0.00000 0.00794 0.00794 3.06712 D8 -1.03773 -0.00011 0.00000 -0.00022 -0.00022 -1.03796 D9 1.11161 -0.00010 0.00000 0.00139 0.00139 1.11300 D10 1.00153 0.00013 0.00000 -0.01261 -0.01260 0.98892 D11 -0.96660 -0.00045 0.00000 -0.02149 -0.02149 -0.98809 D12 -3.12717 -0.00023 0.00000 -0.01883 -0.01883 3.13718 D13 -1.17965 0.00014 0.00000 -0.00836 -0.00836 -1.18801 D14 3.13541 -0.00044 0.00000 -0.01724 -0.01725 3.11816 D15 0.97484 -0.00022 0.00000 -0.01459 -0.01459 0.96025 D16 3.03418 0.00044 0.00000 -0.00607 -0.00607 3.02811 D17 1.06605 -0.00014 0.00000 -0.01495 -0.01495 1.05110 D18 -1.09452 0.00008 0.00000 -0.01230 -0.01229 -1.10681 D19 -1.10681 0.00011 0.00000 0.00509 0.00510 -1.10171 D20 3.09184 0.00020 0.00000 0.00653 0.00653 3.09837 D21 0.97511 0.00021 0.00000 0.00683 0.00682 0.98194 D22 1.06370 -0.00014 0.00000 -0.00014 -0.00014 1.06356 D23 -1.02084 -0.00005 0.00000 0.00130 0.00130 -1.01955 D24 -3.13757 -0.00004 0.00000 0.00159 0.00159 -3.13598 D25 3.03899 -0.00010 0.00000 0.00021 0.00022 3.03921 D26 0.95445 -0.00002 0.00000 0.00165 0.00165 0.95610 D27 -1.16228 0.00000 0.00000 0.00194 0.00195 -1.16033 D28 -1.07201 -0.00012 0.00000 -0.00450 -0.00449 -1.07650 D29 -3.11455 -0.00030 0.00000 -0.00732 -0.00732 -3.12187 D30 1.08441 0.00024 0.00000 -0.00164 -0.00164 1.08276 D31 0.66814 -0.00007 0.00000 -0.00762 -0.00762 0.66051 D32 -2.78572 0.00013 0.00000 0.00536 0.00535 -2.78037 D33 2.79850 -0.00048 0.00000 -0.01391 -0.01390 2.78460 D34 -0.65535 -0.00028 0.00000 -0.00093 -0.00093 -0.65628 D35 -1.46386 0.00017 0.00000 -0.00520 -0.00519 -1.46905 D36 1.36547 0.00037 0.00000 0.00778 0.00778 1.37325 D37 0.81589 -0.00014 0.00000 -0.00685 -0.00685 0.80904 D38 -1.26043 0.00003 0.00000 -0.00450 -0.00451 -1.26494 D39 2.93173 -0.00002 0.00000 -0.00522 -0.00523 2.92650 D40 -2.63967 -0.00004 0.00000 0.00559 0.00560 -2.63407 D41 1.56719 0.00013 0.00000 0.00794 0.00794 1.57513 D42 -0.52383 0.00008 0.00000 0.00722 0.00722 -0.51661 D43 -2.04121 0.00113 0.00000 0.13989 0.13989 -1.90132 Item Value Threshold Converged? Maximum Force 0.017865 0.000450 NO RMS Force 0.003234 0.000300 NO Maximum Displacement 0.197216 0.001800 NO RMS Displacement 0.040737 0.001200 NO Predicted change in Energy=-1.594770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.378891 1.547394 -1.582796 2 6 0 -1.438166 1.496367 -0.495961 3 1 0 -1.113076 2.451316 -0.081706 4 1 0 -2.475517 1.332302 -0.211132 5 6 0 -0.559233 0.372299 0.029739 6 6 0 0.882253 0.548050 -0.460862 7 1 0 1.218813 1.537757 -0.136209 8 1 0 0.851263 0.588722 -1.559819 9 6 0 1.845539 -0.487945 -0.008715 10 1 0 1.505303 -1.513124 0.050795 11 6 0 3.302779 -0.212148 -0.013189 12 1 0 3.526718 0.764539 0.424794 13 1 0 3.711111 -0.194012 -1.033758 14 1 0 3.858356 -0.969958 0.538570 15 6 0 -0.628470 0.270793 1.544799 16 1 0 -0.239569 1.185020 1.994173 17 1 0 -0.028252 -0.565798 1.901598 18 1 0 -1.658379 0.140867 1.872773 19 8 0 -0.939354 -0.873919 -0.583029 20 8 0 -2.299549 -1.163388 -0.229993 21 1 0 -2.158704 -1.899744 0.372583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089645 0.000000 3 H 1.772288 1.090513 0.000000 4 H 1.769269 1.088183 1.767820 0.000000 5 C 2.157071 1.520662 2.154408 2.156795 0.000000 6 C 2.714811 2.506967 2.783437 3.457172 1.532795 7 H 2.973344 2.681543 2.505049 3.700797 2.132435 8 H 2.427585 2.682740 3.084267 3.665969 2.136126 9 C 4.125201 3.867508 4.171089 4.693164 2.554296 10 H 4.511537 4.244996 4.752920 4.900202 2.795992 11 C 5.241916 5.062475 5.157375 5.984414 3.906220 12 H 5.358011 5.102297 4.962807 6.062473 4.123702 13 H 5.407592 5.446251 5.583632 6.425006 4.437068 14 H 6.185953 5.933478 6.066713 6.780885 4.644961 15 C 3.460447 2.514427 2.763159 2.760739 1.520034 16 H 3.771482 2.781068 2.583756 3.143967 2.149814 17 H 4.293111 3.462466 3.770055 3.749069 2.160051 18 H 3.741308 2.738024 3.074983 2.535723 2.158345 19 O 2.656216 2.423768 3.367298 2.713948 1.439805 20 O 3.166390 2.808384 3.807334 2.501957 2.335486 21 H 4.039105 3.578703 4.497937 3.299577 2.799647 6 7 8 9 10 6 C 0.000000 7 H 1.094620 0.000000 8 H 1.100146 1.749979 0.000000 9 C 1.485140 2.124267 2.133945 0.000000 10 H 2.213238 3.070003 2.727564 1.081801 0.000000 11 C 2.576287 2.724007 3.007223 1.483116 2.219809 12 H 2.797221 2.497802 3.335814 2.140796 3.068182 13 H 2.980151 3.164833 3.011336 2.148830 2.789605 14 H 3.487177 3.702857 3.984386 2.140863 2.463699 15 C 2.526229 2.800614 3.453888 3.018246 3.157118 16 H 2.773340 2.605730 3.765149 3.340366 3.755166 17 H 2.766025 3.183201 3.753381 2.677022 2.583542 18 H 3.473681 3.776976 4.275695 4.026517 4.008014 19 O 2.314125 3.267035 2.509930 2.869571 2.605123 20 O 3.620247 4.436649 3.842649 4.205585 3.831196 21 H 3.991709 4.845916 4.357355 4.262924 3.698374 11 12 13 14 15 11 C 0.000000 12 H 1.093569 0.000000 13 H 1.099375 1.755048 0.000000 14 H 1.089670 1.769578 1.759542 0.000000 15 C 4.256204 4.331718 5.069217 4.762727 0.000000 16 H 4.304626 4.101789 5.165072 4.853421 1.090410 17 H 3.858399 4.072905 4.768372 4.138468 1.089702 18 H 5.319263 5.419487 6.114858 5.783459 1.088651 19 O 4.331091 4.862720 4.721467 4.928005 2.436117 20 O 5.686646 6.171794 6.141153 6.208696 2.828297 21 H 5.729275 6.278945 6.272323 6.090736 2.902918 16 17 18 19 20 16 H 0.000000 17 H 1.765953 0.000000 18 H 1.765791 1.776941 0.000000 19 O 3.372077 2.664286 2.752772 0.000000 20 O 3.834769 3.171685 2.556130 1.434768 0.000000 21 H 3.978493 2.942129 2.581664 1.858044 0.961849 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 -1.389801 1.579613 -1.536273 2 6 0 -1.443933 1.504761 -0.450551 3 1 0 -1.117794 2.450755 -0.017021 4 1 0 -2.479785 1.333433 -0.164543 5 6 0 -0.561501 0.370370 0.046322 6 6 0 0.877506 0.558300 -0.447036 7 1 0 1.214663 1.541015 -0.102379 8 1 0 0.841328 0.622972 -1.544683 9 6 0 1.843864 -0.486343 -0.022164 10 1 0 1.504865 -1.512929 0.016487 11 6 0 3.300810 -0.209009 -0.027401 12 1 0 3.525890 0.758093 0.430797 13 1 0 3.704337 -0.168130 -1.049223 14 1 0 3.859672 -0.978134 0.505047 15 6 0 -0.623541 0.235673 1.559105 16 1 0 -0.233389 1.140252 2.026556 17 1 0 -0.020880 -0.607902 1.894709 18 1 0 -1.651781 0.097540 1.888959 19 8 0 -0.943329 -0.862537 -0.591788 20 8 0 -2.301586 -1.161064 -0.238827 21 1 0 -2.157232 -1.910280 0.346829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3586582 1.1646825 1.0792170 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 410.7525773477 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 = 410.7397885021 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012748 -0.001300 -0.000682 Ang= -1.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -386.794431672 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000046407 0.000112422 -0.000011263 2 6 -0.000574101 0.000651341 0.000123928 3 1 -0.000088287 -0.000007791 -0.000121933 4 1 -0.000013449 0.000348297 -0.000162095 5 6 0.001714997 -0.001713307 -0.002709210 6 6 0.000240433 0.001023919 0.000754550 7 1 0.000366918 -0.000049662 -0.000265162 8 1 0.000152160 0.000097152 -0.000059051 9 6 0.000574576 -0.000157668 -0.000607258 10 1 -0.000071411 0.000034448 0.000188623 11 6 0.000356767 -0.000376510 0.000361024 12 1 0.000004606 0.000012032 -0.000029187 13 1 0.000047595 0.000071757 -0.000015787 14 1 0.000243598 0.000097993 -0.000108932 15 6 -0.000007863 0.000261560 0.001063507 16 1 -0.000146007 -0.000263845 0.000199798 17 1 0.000064755 0.000078866 0.000236488 18 1 0.000033237 0.000363720 0.000440874 19 8 -0.006620245 0.002361319 0.001806998 20 8 0.006483525 -0.002806169 -0.001217012 21 1 -0.002715397 -0.000139876 0.000131100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620245 RMS 0.001439465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007195265 RMS 0.001018989 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= -1.48D-03 DEPred=-1.59D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2926D-01 Trust test= 9.28D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00334 0.00339 0.00527 0.00816 Eigenvalues --- 0.00850 0.00963 0.00984 0.03781 0.04100 Eigenvalues --- 0.05430 0.05553 0.05611 0.05649 0.05688 Eigenvalues --- 0.05701 0.06953 0.07108 0.07199 0.09797 Eigenvalues --- 0.13165 0.15327 0.15455 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16300 0.16695 0.22032 Eigenvalues --- 0.22100 0.23525 0.28219 0.29184 0.30190 Eigenvalues --- 0.32791 0.32963 0.32994 0.33332 0.33664 Eigenvalues --- 0.33801 0.34082 0.34089 0.34153 0.34209 Eigenvalues --- 0.34289 0.34352 0.34873 0.35129 0.35964 Eigenvalues --- 0.40248 0.52653 RFO step: Lambda=-4.23893485D-04 EMin= 2.31169507D-03 Quartic linear search produced a step of -0.05720. Iteration 1 RMS(Cart)= 0.01375413 RMS(Int)= 0.00012187 Iteration 2 RMS(Cart)= 0.00017206 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00001 0.00063 -0.00219 -0.00155 2.05758 R2 2.06077 -0.00008 0.00064 -0.00247 -0.00183 2.05894 R3 2.05637 -0.00008 0.00061 -0.00237 -0.00176 2.05461 R4 2.87363 0.00129 0.00130 -0.00039 0.00091 2.87455 R5 2.89656 0.00182 0.00165 0.00035 0.00200 2.89856 R6 2.87245 0.00191 0.00133 0.00149 0.00281 2.87526 R7 2.72084 0.00095 0.00148 -0.00281 -0.00133 2.71950 R8 2.06853 -0.00001 0.00062 -0.00221 -0.00159 2.06694 R9 2.07897 0.00006 0.00070 -0.00229 -0.00159 2.07738 R10 2.80651 0.00091 0.00120 -0.00160 -0.00040 2.80611 R11 2.04431 0.00000 0.00059 -0.00209 -0.00149 2.04282 R12 2.80268 0.00060 0.00114 -0.00229 -0.00114 2.80154 R13 2.06655 0.00000 0.00068 -0.00239 -0.00171 2.06484 R14 2.07752 0.00003 0.00078 -0.00263 -0.00185 2.07566 R15 2.05918 0.00000 0.00071 -0.00250 -0.00178 2.05739 R16 2.06058 -0.00019 0.00064 -0.00278 -0.00214 2.05844 R17 2.05924 0.00005 0.00059 -0.00192 -0.00133 2.05791 R18 2.05725 0.00006 0.00061 -0.00199 -0.00138 2.05588 R19 2.71132 -0.00325 0.00274 -0.01789 -0.01515 2.69617 R20 1.81763 -0.00021 0.00129 -0.00488 -0.00359 1.81404 A1 1.89829 -0.00014 -0.00021 -0.00080 -0.00101 1.89728 A2 1.89652 -0.00024 -0.00027 0.00003 -0.00024 1.89627 A3 1.92622 0.00005 0.00018 -0.00050 -0.00032 1.92590 A4 1.89313 -0.00026 -0.00019 -0.00060 -0.00078 1.89234 A5 1.92163 0.00005 0.00028 -0.00096 -0.00067 1.92095 A6 1.92736 0.00051 0.00017 0.00280 0.00297 1.93033 A7 1.92640 -0.00011 0.00005 -0.00317 -0.00314 1.92326 A8 1.94723 -0.00010 -0.00004 -0.00312 -0.00318 1.94405 A9 1.91780 -0.00003 -0.00024 0.00236 0.00213 1.91994 A10 1.94928 -0.00021 0.00035 -0.00422 -0.00389 1.94539 A11 1.78371 0.00030 -0.00023 0.00576 0.00554 1.78925 A12 1.93304 0.00017 0.00008 0.00321 0.00330 1.93634 A13 1.87328 0.00012 -0.00010 0.00364 0.00354 1.87682 A14 1.87284 -0.00026 -0.00022 -0.00058 -0.00080 1.87204 A15 2.01811 0.00094 0.00073 0.00217 0.00290 2.02102 A16 1.84575 -0.00002 -0.00031 -0.00160 -0.00191 1.84384 A17 1.91877 -0.00046 -0.00006 -0.00126 -0.00132 1.91744 A18 1.92642 -0.00037 -0.00014 -0.00254 -0.00269 1.92374 A19 2.06441 -0.00020 -0.00014 0.00032 0.00016 2.06457 A20 2.10210 0.00033 0.00030 0.00081 0.00110 2.10320 A21 2.07763 -0.00010 -0.00034 0.00158 0.00123 2.07886 A22 1.94559 -0.00008 0.00024 -0.00149 -0.00124 1.94435 A23 1.95068 -0.00002 0.00035 -0.00155 -0.00120 1.94948 A24 1.94993 0.00042 0.00007 0.00254 0.00261 1.95254 A25 1.85564 -0.00006 -0.00021 -0.00030 -0.00051 1.85513 A26 1.89011 -0.00011 -0.00025 0.00058 0.00033 1.89044 A27 1.86728 -0.00017 -0.00026 0.00020 -0.00006 1.86722 A28 1.91615 0.00023 0.00029 -0.00045 -0.00016 1.91600 A29 1.93108 0.00020 0.00032 0.00054 0.00086 1.93194 A30 1.92980 0.00051 0.00013 0.00287 0.00299 1.93279 A31 1.88840 -0.00029 -0.00025 -0.00146 -0.00170 1.88670 A32 1.88948 -0.00049 -0.00029 -0.00276 -0.00305 1.88643 A33 1.90797 -0.00020 -0.00023 0.00110 0.00086 1.90883 A34 1.89673 0.00720 0.00071 0.02458 0.02530 1.92203 A35 1.74141 0.00493 0.00026 0.02802 0.02828 1.76969 D1 0.96984 0.00019 -0.00035 0.00735 0.00700 0.97684 D2 -3.13524 -0.00023 0.00012 -0.00274 -0.00262 -3.13785 D3 -0.98428 -0.00010 0.00002 0.00089 0.00091 -0.98337 D4 -1.12595 0.00029 -0.00040 0.00929 0.00889 -1.11706 D5 1.05215 -0.00013 0.00007 -0.00080 -0.00073 1.05143 D6 -3.08007 0.00001 -0.00002 0.00282 0.00280 -3.07727 D7 3.06712 0.00026 -0.00045 0.00887 0.00841 3.07553 D8 -1.03796 -0.00016 0.00001 -0.00122 -0.00121 -1.03916 D9 1.11300 -0.00003 -0.00008 0.00240 0.00232 1.11532 D10 0.98892 -0.00019 0.00072 0.00013 0.00085 0.98977 D11 -0.98809 -0.00009 0.00123 0.00052 0.00175 -0.98633 D12 3.13718 -0.00006 0.00108 0.00280 0.00388 3.14107 D13 -1.18801 0.00017 0.00048 0.00960 0.01007 -1.17794 D14 3.11816 0.00026 0.00099 0.00999 0.01097 3.12914 D15 0.96025 0.00030 0.00083 0.01227 0.01310 0.97335 D16 3.02811 -0.00011 0.00035 0.00451 0.00486 3.03297 D17 1.05110 -0.00001 0.00086 0.00490 0.00576 1.05686 D18 -1.10681 0.00002 0.00070 0.00718 0.00789 -1.09892 D19 -1.10171 0.00009 -0.00029 -0.00762 -0.00792 -1.10963 D20 3.09837 0.00018 -0.00037 -0.00587 -0.00625 3.09212 D21 0.98194 -0.00004 -0.00039 -0.00953 -0.00992 0.97201 D22 1.06356 -0.00028 0.00001 -0.01725 -0.01724 1.04632 D23 -1.01955 -0.00019 -0.00007 -0.01550 -0.01557 -1.03511 D24 -3.13598 -0.00041 -0.00009 -0.01916 -0.01924 3.12796 D25 3.03921 0.00008 -0.00001 -0.01075 -0.01077 3.02844 D26 0.95610 0.00016 -0.00009 -0.00900 -0.00910 0.94700 D27 -1.16033 -0.00006 -0.00011 -0.01266 -0.01277 -1.17310 D28 -1.07650 -0.00005 0.00026 -0.00696 -0.00670 -1.08320 D29 -3.12187 -0.00007 0.00042 -0.00732 -0.00690 -3.12877 D30 1.08276 -0.00008 0.00009 -0.00707 -0.00698 1.07578 D31 0.66051 -0.00020 0.00044 -0.01052 -0.01008 0.65043 D32 -2.78037 -0.00012 -0.00031 -0.00014 -0.00045 -2.78081 D33 2.78460 0.00026 0.00080 -0.00513 -0.00433 2.78026 D34 -0.65628 0.00035 0.00005 0.00525 0.00530 -0.65098 D35 -1.46905 -0.00026 0.00030 -0.00931 -0.00901 -1.47807 D36 1.37325 -0.00017 -0.00044 0.00106 0.00062 1.37387 D37 0.80904 -0.00009 0.00039 -0.00306 -0.00267 0.80637 D38 -1.26494 0.00006 0.00026 -0.00065 -0.00039 -1.26533 D39 2.92650 0.00000 0.00030 -0.00158 -0.00129 2.92522 D40 -2.63407 -0.00001 -0.00032 0.00718 0.00686 -2.62721 D41 1.57513 0.00014 -0.00045 0.00959 0.00914 1.58427 D42 -0.51661 0.00008 -0.00041 0.00866 0.00825 -0.50837 D43 -1.90132 -0.00029 -0.00800 -0.01072 -0.01872 -1.92004 Item Value Threshold Converged? Maximum Force 0.007195 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.078313 0.001800 NO RMS Displacement 0.013714 0.001200 NO Predicted change in Energy=-2.191605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.378642 1.547497 -1.581753 2 6 0 -1.436327 1.499542 -0.495517 3 1 0 -1.104343 2.452859 -0.085539 4 1 0 -2.473661 1.344831 -0.208946 5 6 0 -0.561676 0.372007 0.031295 6 6 0 0.881591 0.549146 -0.456874 7 1 0 1.221044 1.536344 -0.130436 8 1 0 0.851338 0.594169 -1.554839 9 6 0 1.846139 -0.488561 -0.012097 10 1 0 1.504843 -1.512411 0.049828 11 6 0 3.302779 -0.212835 -0.015279 12 1 0 3.525120 0.761571 0.426328 13 1 0 3.709281 -0.188779 -1.035401 14 1 0 3.860369 -0.971465 0.531436 15 6 0 -0.628882 0.280277 1.548562 16 1 0 -0.226616 1.190722 1.991051 17 1 0 -0.038817 -0.560738 1.909719 18 1 0 -1.658229 0.168691 1.882582 19 8 0 -0.945885 -0.874367 -0.576933 20 8 0 -2.294367 -1.191930 -0.235809 21 1 0 -2.170081 -1.941185 0.351278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088823 0.000000 3 H 1.770191 1.089545 0.000000 4 H 1.767694 1.087254 1.765782 0.000000 5 C 2.156649 1.521145 2.153621 2.158654 0.000000 6 C 2.714904 2.505491 2.775958 3.457210 1.533854 7 H 2.977383 2.682584 2.499888 3.700499 2.135400 8 H 2.425359 2.678670 3.072175 3.664770 2.135834 9 C 4.124143 3.867923 4.166856 4.696887 2.557349 10 H 4.509942 4.244967 4.748636 4.905027 2.796762 11 C 5.241022 5.061817 5.151076 5.985908 3.908737 12 H 5.356953 5.100034 4.955238 6.060457 4.124283 13 H 5.403712 5.442351 5.572384 6.423687 4.437724 14 H 6.185302 5.934264 6.062591 6.784787 4.648606 15 C 3.459315 2.513332 2.759794 2.761399 1.521522 16 H 3.770860 2.782408 2.583722 3.148484 2.150164 17 H 4.293036 3.461639 3.768045 3.748119 2.161451 18 H 3.739103 2.734183 3.065568 2.534309 2.161256 19 O 2.657511 2.425408 3.367047 2.719256 1.439099 20 O 3.186625 2.836847 3.837085 2.543231 2.349353 21 H 4.066189 3.618572 4.542492 3.347225 2.835527 6 7 8 9 10 6 C 0.000000 7 H 1.093778 0.000000 8 H 1.099304 1.747369 0.000000 9 C 1.484929 2.122496 2.131193 0.000000 10 H 2.212512 3.067238 2.727582 1.081012 0.000000 11 C 2.576388 2.721490 3.005173 1.482510 2.219395 12 H 2.795249 2.493797 3.331989 2.138697 3.065006 13 H 2.979104 3.160116 3.008431 2.146700 2.790927 14 H 3.487425 3.700435 3.982213 2.141436 2.464360 15 C 2.524993 2.796242 3.452633 3.025309 3.164287 16 H 2.762622 2.591502 3.753824 3.336002 3.751430 17 H 2.771237 3.185473 3.758902 2.692888 2.597646 18 H 3.473972 3.770004 4.277244 4.037621 4.023694 19 O 2.319584 3.272074 2.518513 2.874593 2.608831 20 O 3.628626 4.451146 3.850383 4.205778 3.823388 21 H 4.020891 4.881085 4.380671 4.286279 3.712114 11 12 13 14 15 11 C 0.000000 12 H 1.092666 0.000000 13 H 1.098394 1.753206 0.000000 14 H 1.088726 1.768292 1.757955 0.000000 15 C 4.259896 4.329755 5.071147 4.770196 0.000000 16 H 4.295575 4.087548 5.153030 4.848605 1.089278 17 H 3.872070 4.080514 4.781247 4.155961 1.088997 18 H 5.325321 5.416575 6.119850 5.794866 1.087923 19 O 4.336385 4.865461 4.727663 4.933355 2.439554 20 O 5.686415 6.174222 6.139173 6.206291 2.850476 21 H 5.750980 6.304430 6.289730 6.110576 2.956972 16 17 18 19 20 16 H 0.000000 17 H 1.763376 0.000000 18 H 1.762336 1.776316 0.000000 19 O 3.372905 2.665441 2.764890 0.000000 20 O 3.861546 3.176350 2.596833 1.426750 0.000000 21 H 4.034199 2.979373 2.656777 1.870384 0.959949 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 -1.384143 1.564387 -1.557983 2 6 0 -1.436831 1.508352 -0.471881 3 1 0 -1.100604 2.457742 -0.056284 4 1 0 -2.473178 1.353963 -0.181587 5 6 0 -0.562453 0.374771 0.042259 6 6 0 0.878926 0.552142 -0.451373 7 1 0 1.222311 1.536026 -0.119094 8 1 0 0.843615 0.605544 -1.548811 9 6 0 1.843032 -0.491208 -0.019012 10 1 0 1.499543 -1.514677 0.036788 11 6 0 3.300307 -0.218956 -0.026995 12 1 0 3.527092 0.751545 0.420906 13 1 0 3.702059 -0.188155 -1.048815 14 1 0 3.858618 -0.983035 0.511332 15 6 0 -0.622738 0.271724 1.559090 16 1 0 -0.216182 1.177830 2.006539 17 1 0 -0.033027 -0.573410 1.911090 18 1 0 -1.650770 0.160081 1.897118 19 8 0 -0.952550 -0.866040 -0.573547 20 8 0 -2.300179 -1.182945 -0.228463 21 1 0 -2.174953 -1.936917 0.352352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3259884 1.1651011 1.0761299 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 410.3962385234 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 = 410.3834686947 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007504 -0.000074 0.000964 Ang= 0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794594043 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000062858 0.000091349 -0.000589523 2 6 -0.000233187 0.000030237 -0.000031300 3 1 0.000047826 0.000547629 0.000175878 4 1 -0.000704613 -0.000079844 0.000108155 5 6 -0.000312215 -0.000570412 -0.000016324 6 6 -0.000155644 -0.000544434 -0.000072599 7 1 -0.000060263 0.000440389 0.000140630 8 1 0.000084121 0.000108207 -0.000722793 9 6 0.000048064 -0.000252017 0.000072083 10 1 -0.000221450 -0.000444469 0.000146515 11 6 -0.000034475 -0.000102837 0.000078868 12 1 0.000248064 0.000545555 0.000256849 13 1 0.000371139 0.000087368 -0.000585566 14 1 0.000360246 -0.000372718 0.000237735 15 6 -0.000176593 -0.000171391 0.000167386 16 1 0.000193264 0.000468715 0.000324617 17 1 0.000222478 -0.000396617 0.000273870 18 1 -0.000593097 -0.000162475 0.000290447 19 8 -0.000508758 -0.000699495 -0.000199976 20 8 0.000752794 0.002547959 -0.001327513 21 1 0.000735154 -0.001070699 0.001272561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547959 RMS 0.000541571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833525 RMS 0.000514879 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= -1.62D-04 DEPred=-2.19D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 8.4853D-01 2.1316D-01 Trust test= 7.41D-01 RLast= 7.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00334 0.00339 0.00524 0.00814 Eigenvalues --- 0.00847 0.00950 0.00988 0.03764 0.04325 Eigenvalues --- 0.05415 0.05530 0.05599 0.05627 0.05652 Eigenvalues --- 0.05699 0.06907 0.07094 0.07209 0.09833 Eigenvalues --- 0.13190 0.15298 0.15617 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16099 0.16686 0.21984 Eigenvalues --- 0.22126 0.25210 0.28071 0.29187 0.29985 Eigenvalues --- 0.32775 0.32965 0.32994 0.33357 0.33661 Eigenvalues --- 0.33806 0.34082 0.34089 0.34151 0.34209 Eigenvalues --- 0.34285 0.34351 0.35041 0.35762 0.37727 Eigenvalues --- 0.41835 0.54402 RFO step: Lambda=-9.41239061D-05 EMin= 2.31370601D-03 Quartic linear search produced a step of -0.20168. Iteration 1 RMS(Cart)= 0.01685810 RMS(Int)= 0.00074830 Iteration 2 RMS(Cart)= 0.00071369 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00059 0.00031 0.00076 0.00107 2.05865 R2 2.05894 0.00056 0.00037 0.00058 0.00094 2.05989 R3 2.05461 0.00071 0.00035 0.00094 0.00129 2.05590 R4 2.87455 0.00110 -0.00018 0.00352 0.00334 2.87789 R5 2.89856 0.00068 -0.00040 0.00301 0.00260 2.90117 R6 2.87526 0.00108 -0.00057 0.00430 0.00374 2.87900 R7 2.71950 -0.00083 0.00027 -0.00210 -0.00183 2.71767 R8 2.06694 0.00042 0.00032 0.00037 0.00069 2.06763 R9 2.07738 0.00072 0.00032 0.00112 0.00144 2.07882 R10 2.80611 0.00094 0.00008 0.00223 0.00231 2.80842 R11 2.04282 0.00050 0.00030 0.00054 0.00084 2.04366 R12 2.80154 0.00096 0.00023 0.00192 0.00215 2.80369 R13 2.06484 0.00064 0.00034 0.00084 0.00118 2.06602 R14 2.07566 0.00068 0.00037 0.00092 0.00129 2.07696 R15 2.05739 0.00056 0.00036 0.00061 0.00097 2.05837 R16 2.05844 0.00059 0.00043 0.00052 0.00095 2.05939 R17 2.05791 0.00052 0.00027 0.00068 0.00095 2.05886 R18 2.05588 0.00067 0.00028 0.00100 0.00128 2.05716 R19 2.69617 -0.00175 0.00306 -0.00993 -0.00688 2.68929 R20 1.81404 0.00171 0.00072 0.00115 0.00187 1.81591 A1 1.89728 -0.00011 0.00020 -0.00071 -0.00050 1.89677 A2 1.89627 -0.00011 0.00005 -0.00099 -0.00095 1.89533 A3 1.92590 0.00011 0.00006 0.00042 0.00049 1.92639 A4 1.89234 -0.00010 0.00016 -0.00081 -0.00065 1.89169 A5 1.92095 0.00017 0.00014 0.00074 0.00087 1.92183 A6 1.93033 0.00002 -0.00060 0.00127 0.00067 1.93100 A7 1.92326 0.00024 0.00063 0.00131 0.00194 1.92520 A8 1.94405 -0.00016 0.00064 -0.00155 -0.00091 1.94315 A9 1.91994 -0.00008 -0.00043 -0.00115 -0.00158 1.91835 A10 1.94539 0.00018 0.00078 0.00073 0.00152 1.94692 A11 1.78925 -0.00015 -0.00112 0.00116 0.00005 1.78929 A12 1.93634 -0.00002 -0.00067 -0.00029 -0.00096 1.93538 A13 1.87682 -0.00028 -0.00071 -0.00025 -0.00097 1.87585 A14 1.87204 0.00002 0.00016 0.00026 0.00042 1.87246 A15 2.02102 0.00031 -0.00059 0.00264 0.00206 2.02307 A16 1.84384 0.00001 0.00039 -0.00149 -0.00111 1.84273 A17 1.91744 0.00004 0.00027 -0.00030 -0.00003 1.91742 A18 1.92374 -0.00013 0.00054 -0.00120 -0.00066 1.92308 A19 2.06457 -0.00010 -0.00003 -0.00020 -0.00023 2.06434 A20 2.10320 0.00011 -0.00022 0.00103 0.00081 2.10401 A21 2.07886 0.00000 -0.00025 0.00075 0.00050 2.07936 A22 1.94435 0.00012 0.00025 0.00006 0.00031 1.94465 A23 1.94948 0.00016 0.00024 0.00031 0.00056 1.95003 A24 1.95254 0.00005 -0.00053 0.00138 0.00085 1.95339 A25 1.85513 -0.00014 0.00010 -0.00092 -0.00082 1.85431 A26 1.89044 -0.00010 -0.00007 -0.00040 -0.00047 1.88997 A27 1.86722 -0.00011 0.00001 -0.00058 -0.00057 1.86664 A28 1.91600 0.00010 0.00003 0.00064 0.00067 1.91666 A29 1.93194 0.00011 -0.00017 0.00086 0.00069 1.93262 A30 1.93279 0.00008 -0.00060 0.00165 0.00105 1.93384 A31 1.88670 -0.00009 0.00034 -0.00107 -0.00073 1.88597 A32 1.88643 -0.00007 0.00062 -0.00155 -0.00093 1.88550 A33 1.90883 -0.00014 -0.00017 -0.00065 -0.00082 1.90801 A34 1.92203 -0.00283 -0.00510 0.00222 -0.00288 1.91914 A35 1.76969 -0.00091 -0.00570 0.00789 0.00218 1.77187 D1 0.97684 -0.00011 -0.00141 -0.00216 -0.00357 0.97328 D2 -3.13785 0.00018 0.00053 -0.00137 -0.00084 -3.13869 D3 -0.98337 -0.00002 -0.00018 -0.00363 -0.00381 -0.98718 D4 -1.11706 -0.00016 -0.00179 -0.00202 -0.00381 -1.12087 D5 1.05143 0.00013 0.00015 -0.00123 -0.00108 1.05034 D6 -3.07727 -0.00007 -0.00056 -0.00349 -0.00405 -3.08133 D7 3.07553 -0.00016 -0.00170 -0.00230 -0.00399 3.07154 D8 -1.03916 0.00013 0.00024 -0.00151 -0.00127 -1.04043 D9 1.11532 -0.00007 -0.00047 -0.00377 -0.00424 1.11108 D10 0.98977 -0.00001 -0.00017 -0.00029 -0.00046 0.98931 D11 -0.98633 0.00010 -0.00035 0.00142 0.00107 -0.98526 D12 3.14107 0.00004 -0.00078 0.00096 0.00017 3.14124 D13 -1.17794 -0.00010 -0.00203 0.00023 -0.00180 -1.17974 D14 3.12914 0.00001 -0.00221 0.00195 -0.00026 3.12888 D15 0.97335 -0.00005 -0.00264 0.00148 -0.00116 0.97219 D16 3.03297 -0.00007 -0.00098 -0.00044 -0.00142 3.03155 D17 1.05686 0.00004 -0.00116 0.00128 0.00012 1.05698 D18 -1.09892 -0.00002 -0.00159 0.00081 -0.00078 -1.09970 D19 -1.10963 -0.00017 0.00160 -0.00297 -0.00137 -1.11100 D20 3.09212 -0.00020 0.00126 -0.00258 -0.00132 3.09080 D21 0.97201 -0.00014 0.00200 -0.00345 -0.00145 0.97056 D22 1.04632 0.00015 0.00348 -0.00187 0.00160 1.04793 D23 -1.03511 0.00013 0.00314 -0.00148 0.00166 -1.03346 D24 3.12796 0.00018 0.00388 -0.00235 0.00153 3.12949 D25 3.02844 0.00006 0.00217 -0.00018 0.00199 3.03043 D26 0.94700 0.00004 0.00183 0.00021 0.00204 0.94904 D27 -1.17310 0.00009 0.00258 -0.00067 0.00191 -1.17119 D28 -1.08320 0.00019 0.00135 0.00226 0.00361 -1.07959 D29 -3.12877 0.00003 0.00139 0.00065 0.00204 -3.12673 D30 1.07578 -0.00009 0.00141 -0.00072 0.00069 1.07647 D31 0.65043 0.00005 0.00203 -0.00632 -0.00429 0.64614 D32 -2.78081 0.00008 0.00009 -0.00012 -0.00003 -2.78084 D33 2.78026 -0.00006 0.00087 -0.00497 -0.00409 2.77617 D34 -0.65098 -0.00003 -0.00107 0.00124 0.00017 -0.65082 D35 -1.47807 -0.00010 0.00182 -0.00765 -0.00583 -1.48390 D36 1.37387 -0.00006 -0.00013 -0.00145 -0.00157 1.37230 D37 0.80637 0.00003 0.00054 0.00078 0.00132 0.80769 D38 -1.26533 0.00002 0.00008 0.00169 0.00177 -1.26356 D39 2.92522 0.00002 0.00026 0.00127 0.00153 2.92675 D40 -2.62721 0.00005 -0.00138 0.00687 0.00549 -2.62172 D41 1.58427 0.00004 -0.00184 0.00779 0.00595 1.59022 D42 -0.50837 0.00004 -0.00166 0.00737 0.00570 -0.50267 D43 -1.92004 0.00065 0.00378 0.09049 0.09426 -1.82578 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.110518 0.001800 NO RMS Displacement 0.017017 0.001200 NO Predicted change in Energy=-5.823131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.378535 1.550435 -1.584329 2 6 0 -1.439703 1.496424 -0.498000 3 1 0 -1.113213 2.449675 -0.082170 4 1 0 -2.478438 1.337010 -0.216531 5 6 0 -0.562059 0.367985 0.027001 6 6 0 0.883393 0.547435 -0.458181 7 1 0 1.220552 1.534715 -0.128405 8 1 0 0.855685 0.596412 -1.556807 9 6 0 1.850672 -0.490328 -0.015380 10 1 0 1.510136 -1.514884 0.046863 11 6 0 3.308020 -0.212205 -0.015975 12 1 0 3.528947 0.761066 0.430363 13 1 0 3.716155 -0.182421 -1.036029 14 1 0 3.867313 -0.972449 0.527776 15 6 0 -0.634529 0.270145 1.545627 16 1 0 -0.235347 1.179716 1.993911 17 1 0 -0.044154 -0.571432 1.906482 18 1 0 -1.665146 0.155473 1.876883 19 8 0 -0.944461 -0.875586 -0.585796 20 8 0 -2.291184 -1.189097 -0.249208 21 1 0 -2.169125 -1.882702 0.404564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089390 0.000000 3 H 1.770737 1.090045 0.000000 4 H 1.768109 1.087938 1.766329 0.000000 5 C 2.158983 1.522912 2.156182 2.161210 0.000000 6 C 2.718554 2.509769 2.783224 3.461753 1.535231 7 H 2.979130 2.686080 2.507139 3.705318 2.136144 8 H 2.429538 2.683263 3.079886 3.668951 2.137902 9 C 4.129661 3.873846 4.175248 4.703278 2.561205 10 H 4.516790 4.250459 4.755663 4.910336 2.799925 11 C 5.246945 5.068791 5.161132 5.993612 3.913564 12 H 5.363345 5.107846 4.966259 6.069502 4.129594 13 H 5.409186 5.448933 5.582165 6.430648 4.442532 14 H 6.192323 5.942388 6.073599 6.793832 4.654769 15 C 3.462559 2.515647 2.762102 2.764671 1.523499 16 H 3.774667 2.785749 2.587190 3.153133 2.152762 17 H 4.297517 3.464841 3.771566 3.751676 2.164065 18 H 3.742733 2.736612 3.066900 2.537687 2.164261 19 O 2.659147 2.424748 3.367414 2.717540 1.438130 20 O 3.181275 2.828240 3.828339 2.533248 2.343217 21 H 4.045634 3.572838 4.485683 3.293627 2.791201 6 7 8 9 10 6 C 0.000000 7 H 1.094144 0.000000 8 H 1.100066 1.747533 0.000000 9 C 1.486154 2.123823 2.132370 0.000000 10 H 2.213828 3.068326 2.730867 1.081458 0.000000 11 C 2.579034 2.724315 3.006987 1.483649 2.221105 12 H 2.798947 2.497887 3.335009 2.140393 3.066368 13 H 2.981801 3.162336 3.009997 2.148617 2.795466 14 H 3.490837 3.704293 3.984560 2.143432 2.466129 15 C 2.529075 2.800508 3.457208 3.031713 3.167366 16 H 2.768414 2.598055 3.760079 3.343318 3.754807 17 H 2.775579 3.190000 3.764032 2.700092 2.600789 18 H 3.478679 3.775015 4.282434 4.044589 4.027590 19 O 2.319983 3.272008 2.519953 2.878640 2.614194 20 O 3.624521 4.445901 3.847160 4.206891 3.826726 21 H 3.995968 4.842799 4.375209 4.274790 3.714863 11 12 13 14 15 11 C 0.000000 12 H 1.093290 0.000000 13 H 1.099077 1.753716 0.000000 14 H 1.089241 1.768914 1.758545 0.000000 15 C 4.267898 4.338127 5.079194 4.779816 0.000000 16 H 4.304944 4.097543 5.162395 4.859340 1.089781 17 H 3.880973 4.089196 4.790576 4.166679 1.089500 18 H 5.333899 5.425658 6.128428 5.805205 1.088601 19 O 4.341470 4.870584 4.733342 4.939899 2.439616 20 O 5.688568 6.175668 6.141710 6.211097 2.845229 21 H 5.741649 6.281576 6.293075 6.105926 2.879542 16 17 18 19 20 16 H 0.000000 17 H 1.763723 0.000000 18 H 1.762695 1.776762 0.000000 19 O 3.373722 2.667305 2.765368 0.000000 20 O 3.856076 3.174533 2.592307 1.423111 0.000000 21 H 3.955240 2.913879 2.564347 1.869465 0.960939 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 -1.387434 1.572945 -1.550220 2 6 0 -1.442954 1.506643 -0.464269 3 1 0 -1.113119 2.454719 -0.039348 4 1 0 -2.480389 1.345240 -0.179158 5 6 0 -0.563939 0.371284 0.043226 6 6 0 0.879160 0.554568 -0.447498 7 1 0 1.219252 1.537639 -0.108294 8 1 0 0.845734 0.616080 -1.545334 9 6 0 1.847488 -0.489289 -0.021638 10 1 0 1.506035 -1.514091 0.030740 11 6 0 3.305150 -0.212867 -0.026753 12 1 0 3.529608 0.755003 0.429458 13 1 0 3.707951 -0.171947 -1.048539 14 1 0 3.866368 -0.979900 0.505358 15 6 0 -0.628540 0.256248 1.561002 16 1 0 -0.225897 1.160195 2.017493 17 1 0 -0.037302 -0.590066 1.909141 18 1 0 -1.657540 0.139009 1.896361 19 8 0 -0.951075 -0.864786 -0.581655 20 8 0 -2.296390 -1.180546 -0.241559 21 1 0 -2.171741 -1.881689 0.403627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3340141 1.1623966 1.0755564 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 410.3540565149 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 = 410.3412559835 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002994 0.000348 -0.000773 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794640672 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000022999 -0.000014320 -0.000214761 2 6 0.000181324 0.000109446 0.000145660 3 1 0.000063104 0.000245065 0.000072482 4 1 -0.000129907 -0.000145026 0.000050502 5 6 0.000128834 0.000338192 -0.000185281 6 6 -0.000175863 -0.000138031 0.000088102 7 1 -0.000003634 0.000239706 0.000101287 8 1 -0.000071368 0.000021610 -0.000208913 9 6 -0.000136018 -0.000075719 0.000152536 10 1 -0.000072568 -0.000169905 0.000079447 11 6 -0.000175867 0.000033754 -0.000099003 12 1 0.000089934 0.000208234 0.000125962 13 1 0.000113763 0.000053693 -0.000207255 14 1 0.000049598 -0.000178461 0.000094800 15 6 0.000182326 -0.000045518 -0.000252410 16 1 0.000024676 0.000165381 0.000122943 17 1 0.000176980 -0.000206235 0.000080235 18 1 -0.000286308 0.000098369 0.000117640 19 8 0.000250776 -0.000407191 -0.000112951 20 8 -0.000327238 0.000699954 -0.000538170 21 1 0.000094456 -0.000832997 0.000587146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832997 RMS 0.000231125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012081 RMS 0.000162592 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= -4.66D-05 DEPred=-5.82D-05 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 8.4853D-01 2.9026D-01 Trust test= 8.01D-01 RLast= 9.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00332 0.00338 0.00700 0.00815 Eigenvalues --- 0.00849 0.00946 0.01001 0.03751 0.04338 Eigenvalues --- 0.05421 0.05514 0.05591 0.05643 0.05688 Eigenvalues --- 0.05762 0.06898 0.07086 0.07212 0.09890 Eigenvalues --- 0.13193 0.15110 0.15528 0.15945 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16080 0.16158 0.16705 0.22057 Eigenvalues --- 0.22351 0.24594 0.28774 0.29187 0.30337 Eigenvalues --- 0.32894 0.32965 0.33000 0.33644 0.33653 Eigenvalues --- 0.33780 0.34085 0.34089 0.34155 0.34234 Eigenvalues --- 0.34265 0.34351 0.34695 0.35207 0.35752 Eigenvalues --- 0.42580 0.52916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.90932803D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82448 0.17552 Iteration 1 RMS(Cart)= 0.00531709 RMS(Int)= 0.00007295 Iteration 2 RMS(Cart)= 0.00006822 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 0.00021 -0.00019 0.00080 0.00061 2.05926 R2 2.05989 0.00026 -0.00017 0.00089 0.00072 2.06061 R3 2.05590 0.00016 -0.00023 0.00074 0.00051 2.05642 R4 2.87789 0.00005 -0.00059 0.00087 0.00028 2.87817 R5 2.90117 -0.00040 -0.00046 -0.00060 -0.00105 2.90011 R6 2.87900 0.00006 -0.00066 0.00091 0.00025 2.87925 R7 2.71767 0.00049 0.00032 0.00055 0.00087 2.71854 R8 2.06763 0.00025 -0.00012 0.00079 0.00067 2.06830 R9 2.07882 0.00021 -0.00025 0.00090 0.00065 2.07947 R10 2.80842 0.00005 -0.00041 0.00067 0.00027 2.80869 R11 2.04366 0.00019 -0.00015 0.00067 0.00052 2.04419 R12 2.80369 0.00010 -0.00038 0.00078 0.00041 2.80410 R13 2.06602 0.00026 -0.00021 0.00093 0.00073 2.06674 R14 2.07696 0.00024 -0.00023 0.00093 0.00071 2.07766 R15 2.05837 0.00020 -0.00017 0.00075 0.00058 2.05895 R16 2.05939 0.00020 -0.00017 0.00076 0.00060 2.05998 R17 2.05886 0.00028 -0.00017 0.00091 0.00074 2.05960 R18 2.05716 0.00030 -0.00022 0.00102 0.00080 2.05796 R19 2.68929 0.00026 0.00121 -0.00050 0.00071 2.69000 R20 1.81591 0.00101 -0.00033 0.00207 0.00174 1.81765 A1 1.89677 -0.00001 0.00009 0.00007 0.00016 1.89693 A2 1.89533 0.00006 0.00017 -0.00024 -0.00007 1.89525 A3 1.92639 -0.00003 -0.00009 -0.00007 -0.00015 1.92623 A4 1.89169 0.00006 0.00011 0.00029 0.00041 1.89210 A5 1.92183 0.00009 -0.00015 0.00084 0.00069 1.92251 A6 1.93100 -0.00017 -0.00012 -0.00089 -0.00101 1.92999 A7 1.92520 0.00001 -0.00034 0.00049 0.00015 1.92535 A8 1.94315 -0.00001 0.00016 0.00004 0.00020 1.94334 A9 1.91835 0.00011 0.00028 0.00079 0.00107 1.91942 A10 1.94692 -0.00003 -0.00027 -0.00018 -0.00045 1.94647 A11 1.78929 -0.00007 -0.00001 -0.00089 -0.00089 1.78840 A12 1.93538 0.00000 0.00017 -0.00029 -0.00012 1.93526 A13 1.87585 0.00002 0.00017 -0.00061 -0.00044 1.87541 A14 1.87246 0.00002 -0.00007 -0.00005 -0.00013 1.87233 A15 2.02307 -0.00026 -0.00036 -0.00066 -0.00103 2.02205 A16 1.84273 -0.00002 0.00019 0.00015 0.00035 1.84308 A17 1.91742 0.00012 0.00000 0.00063 0.00063 1.91805 A18 1.92308 0.00013 0.00012 0.00058 0.00070 1.92378 A19 2.06434 0.00005 0.00004 0.00006 0.00011 2.06444 A20 2.10401 -0.00011 -0.00014 -0.00024 -0.00039 2.10362 A21 2.07936 0.00006 -0.00009 0.00027 0.00018 2.07954 A22 1.94465 0.00006 -0.00005 0.00042 0.00037 1.94502 A23 1.95003 0.00007 -0.00010 0.00056 0.00046 1.95050 A24 1.95339 -0.00011 -0.00015 -0.00053 -0.00068 1.95271 A25 1.85431 -0.00004 0.00014 -0.00024 -0.00010 1.85422 A26 1.88997 0.00001 0.00008 -0.00018 -0.00010 1.88987 A27 1.86664 0.00002 0.00010 -0.00006 0.00004 1.86669 A28 1.91666 0.00005 -0.00012 0.00023 0.00012 1.91678 A29 1.93262 -0.00002 -0.00012 0.00020 0.00008 1.93271 A30 1.93384 0.00002 -0.00018 0.00019 0.00001 1.93385 A31 1.88597 -0.00001 0.00013 -0.00011 0.00002 1.88598 A32 1.88550 -0.00008 0.00016 -0.00079 -0.00063 1.88487 A33 1.90801 0.00004 0.00014 0.00024 0.00039 1.90840 A34 1.91914 0.00023 0.00051 -0.00132 -0.00082 1.91833 A35 1.77187 0.00006 -0.00038 -0.00062 -0.00101 1.77086 D1 0.97328 0.00003 0.00063 -0.00197 -0.00134 0.97193 D2 -3.13869 -0.00002 0.00015 -0.00182 -0.00167 -3.14036 D3 -0.98718 0.00005 0.00067 -0.00160 -0.00094 -0.98811 D4 -1.12087 0.00000 0.00067 -0.00255 -0.00188 -1.12275 D5 1.05034 -0.00005 0.00019 -0.00240 -0.00221 1.04814 D6 -3.08133 0.00002 0.00071 -0.00218 -0.00147 -3.08280 D7 3.07154 -0.00002 0.00070 -0.00289 -0.00219 3.06935 D8 -1.04043 -0.00007 0.00022 -0.00274 -0.00252 -1.04295 D9 1.11108 0.00000 0.00074 -0.00252 -0.00178 1.10930 D10 0.98931 -0.00005 0.00008 -0.00228 -0.00220 0.98711 D11 -0.98526 -0.00005 -0.00019 -0.00214 -0.00232 -0.98759 D12 3.14124 -0.00005 -0.00003 -0.00240 -0.00243 3.13881 D13 -1.17974 -0.00001 0.00032 -0.00255 -0.00224 -1.18198 D14 3.12888 -0.00001 0.00005 -0.00241 -0.00237 3.12651 D15 0.97219 -0.00001 0.00020 -0.00267 -0.00247 0.96972 D16 3.03155 0.00005 0.00025 -0.00163 -0.00138 3.03018 D17 1.05698 0.00005 -0.00002 -0.00148 -0.00151 1.05548 D18 -1.09970 0.00005 0.00014 -0.00174 -0.00161 -1.10131 D19 -1.11100 0.00006 0.00024 -0.00186 -0.00162 -1.11262 D20 3.09080 0.00006 0.00023 -0.00200 -0.00177 3.08903 D21 0.97056 0.00000 0.00025 -0.00258 -0.00232 0.96824 D22 1.04793 0.00003 -0.00028 -0.00133 -0.00162 1.04631 D23 -1.03346 0.00003 -0.00029 -0.00147 -0.00176 -1.03522 D24 3.12949 -0.00002 -0.00027 -0.00205 -0.00232 3.12717 D25 3.03043 -0.00007 -0.00035 -0.00270 -0.00305 3.02738 D26 0.94904 -0.00008 -0.00036 -0.00284 -0.00319 0.94585 D27 -1.17119 -0.00013 -0.00033 -0.00341 -0.00375 -1.17494 D28 -1.07959 -0.00005 -0.00063 -0.00175 -0.00239 -1.08198 D29 -3.12673 -0.00007 -0.00036 -0.00219 -0.00255 -3.12928 D30 1.07647 0.00001 -0.00012 -0.00135 -0.00147 1.07500 D31 0.64614 -0.00001 0.00075 -0.00186 -0.00111 0.64503 D32 -2.78084 -0.00002 0.00001 -0.00149 -0.00148 -2.78233 D33 2.77617 -0.00008 0.00072 -0.00266 -0.00194 2.77423 D34 -0.65082 -0.00008 -0.00003 -0.00228 -0.00231 -0.65313 D35 -1.48390 0.00005 0.00102 -0.00177 -0.00075 -1.48465 D36 1.37230 0.00005 0.00028 -0.00139 -0.00112 1.37118 D37 0.80769 0.00005 -0.00023 0.00343 0.00320 0.81089 D38 -1.26356 0.00002 -0.00031 0.00308 0.00277 -1.26079 D39 2.92675 0.00003 -0.00027 0.00313 0.00286 2.92961 D40 -2.62172 0.00005 -0.00096 0.00378 0.00281 -2.61891 D41 1.59022 0.00001 -0.00104 0.00343 0.00238 1.59260 D42 -0.50267 0.00002 -0.00100 0.00348 0.00247 -0.50019 D43 -1.82578 -0.00026 -0.01655 -0.01201 -0.02855 -1.85433 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.035019 0.001800 NO RMS Displacement 0.005312 0.001200 NO Predicted change in Energy=-7.585512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.377914 1.553167 -1.584058 2 6 0 -1.439499 1.498725 -0.497448 3 1 0 -1.113696 2.452313 -0.080853 4 1 0 -2.478447 1.337966 -0.216479 5 6 0 -0.562131 0.369731 0.027253 6 6 0 0.882616 0.547846 -0.458753 7 1 0 1.219669 1.536268 -0.131130 8 1 0 0.854340 0.594100 -1.557827 9 6 0 1.849026 -0.489597 -0.012842 10 1 0 1.507334 -1.513820 0.053251 11 6 0 3.306841 -0.212797 -0.015921 12 1 0 3.529853 0.760831 0.429543 13 1 0 3.714070 -0.184363 -1.036777 14 1 0 3.865778 -0.973607 0.528017 15 6 0 -0.633003 0.272388 1.546119 16 1 0 -0.231025 1.181322 1.993964 17 1 0 -0.044127 -0.570884 1.906652 18 1 0 -1.663950 0.160906 1.878826 19 8 0 -0.944484 -0.874781 -0.584743 20 8 0 -2.290444 -1.189094 -0.244283 21 1 0 -2.165830 -1.901233 0.390146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089714 0.000000 3 H 1.771411 1.090427 0.000000 4 H 1.768546 1.088209 1.767119 0.000000 5 C 2.159246 1.523060 2.157095 2.160821 0.000000 6 C 2.717899 2.509559 2.784792 3.461175 1.534674 7 H 2.976360 2.684543 2.507241 3.704412 2.135581 8 H 2.429703 2.684110 3.083435 3.668790 2.137571 9 C 4.129739 3.873327 4.175785 4.701965 2.560026 10 H 4.517947 4.250002 4.755838 4.908348 2.798415 11 C 5.246390 5.068423 5.162186 5.992882 3.912818 12 H 5.363633 5.108646 4.968316 6.070428 4.130270 13 H 5.408033 5.448204 5.583294 6.429435 4.441292 14 H 6.192072 5.942219 6.074769 6.793146 4.654214 15 C 3.463134 2.516050 2.762278 2.765479 1.523632 16 H 3.775694 2.787165 2.588319 3.156185 2.153198 17 H 4.298329 3.465551 3.772781 3.751974 2.164538 18 H 3.743230 2.736205 3.064910 2.537554 2.164702 19 O 2.661094 2.426147 3.369287 2.717519 1.438591 20 O 3.185546 2.830648 3.830312 2.534196 2.343231 21 H 4.056005 3.588188 4.503576 3.310308 2.803715 6 7 8 9 10 6 C 0.000000 7 H 1.094495 0.000000 8 H 1.100410 1.748317 0.000000 9 C 1.486295 2.124668 2.133255 0.000000 10 H 2.214246 3.069167 2.732270 1.081736 0.000000 11 C 2.579058 2.725580 3.007211 1.483864 2.221636 12 H 2.800410 2.500522 3.337036 2.141134 3.066955 13 H 2.981169 3.162721 3.009244 2.149418 2.797373 14 H 3.491102 3.706190 3.984622 2.143381 2.465662 15 C 2.528338 2.800527 3.456902 3.028440 3.162315 16 H 2.767185 2.597407 3.760062 3.338540 3.748606 17 H 2.775888 3.192151 3.763914 2.697238 2.594466 18 H 3.478362 3.774494 4.282526 4.042594 4.024236 19 O 2.319059 3.271465 2.517990 2.877349 2.612818 20 O 3.623709 4.445368 3.846407 4.204530 3.823231 21 H 4.001455 4.852808 4.375239 4.274831 3.708870 11 12 13 14 15 11 C 0.000000 12 H 1.093674 0.000000 13 H 1.099450 1.754258 0.000000 14 H 1.089547 1.769412 1.759120 0.000000 15 C 4.265881 4.337590 5.077107 4.777873 0.000000 16 H 4.301127 4.094927 5.158901 4.855566 1.090097 17 H 3.879884 4.090067 4.789282 4.165355 1.089893 18 H 5.332774 5.425488 6.127238 5.804283 1.089024 19 O 4.339993 4.870697 4.731082 4.938281 2.439999 20 O 5.686379 6.175120 6.139358 6.208217 2.844043 21 H 5.741587 6.287204 6.289433 6.104080 2.900080 16 17 18 19 20 16 H 0.000000 17 H 1.764307 0.000000 18 H 1.762889 1.777672 0.000000 19 O 3.374361 2.666467 2.767572 0.000000 20 O 3.856142 3.170906 2.592796 1.423487 0.000000 21 H 3.977166 2.927668 2.592387 1.869679 0.961859 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 -1.386803 1.576600 -1.549217 2 6 0 -1.442865 1.508625 -0.463071 3 1 0 -1.113920 2.456602 -0.036263 4 1 0 -2.480525 1.345392 -0.178790 5 6 0 -0.564006 0.372284 0.042943 6 6 0 0.878414 0.555035 -0.448229 7 1 0 1.218187 1.538945 -0.110006 8 1 0 0.844543 0.615068 -1.546478 9 6 0 1.846005 -0.488865 -0.020311 10 1 0 1.503576 -1.513495 0.034723 11 6 0 3.304076 -0.213492 -0.027432 12 1 0 3.530400 0.754263 0.429022 13 1 0 3.706087 -0.172689 -1.049935 14 1 0 3.864996 -0.981604 0.504061 15 6 0 -0.627180 0.256011 1.560817 16 1 0 -0.221948 1.158870 2.017922 17 1 0 -0.037351 -0.592290 1.907737 18 1 0 -1.656522 0.141396 1.897407 19 8 0 -0.950810 -0.864092 -0.582597 20 8 0 -2.295335 -1.181307 -0.239171 21 1 0 -2.168216 -1.901453 0.385651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3302517 1.1633241 1.0758699 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 410.3250588005 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 = 410.3122660467 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000264 -0.000098 -0.000019 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794648141 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000006185 0.000002648 -0.000012228 2 6 0.000005507 -0.000044726 0.000024396 3 1 0.000003604 -0.000031249 0.000007009 4 1 -0.000005420 -0.000032545 0.000003521 5 6 0.000128579 0.000060133 0.000046725 6 6 -0.000003440 -0.000002532 -0.000012882 7 1 0.000021422 0.000014154 0.000004292 8 1 0.000018213 0.000015105 0.000004339 9 6 0.000015061 0.000001476 -0.000023213 10 1 0.000001980 0.000027458 0.000064053 11 6 -0.000037331 -0.000035023 -0.000048770 12 1 0.000004372 0.000001323 0.000026957 13 1 -0.000010022 0.000042724 0.000003492 14 1 -0.000005042 -0.000012722 -0.000011420 15 6 -0.000049935 -0.000000150 -0.000024367 16 1 0.000021851 0.000015793 -0.000000579 17 1 -0.000015680 0.000011417 -0.000008057 18 1 0.000012148 0.000002113 -0.000008773 19 8 0.000092648 0.000005293 -0.000067600 20 8 -0.000219830 -0.000052043 0.000028041 21 1 0.000015130 0.000011354 0.000005066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219830 RMS 0.000042207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210156 RMS 0.000031056 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= -7.47D-06 DEPred=-7.59D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6565D-02 Trust test= 9.85D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00319 0.00338 0.00721 0.00748 Eigenvalues --- 0.00826 0.00948 0.01025 0.03759 0.04349 Eigenvalues --- 0.05424 0.05501 0.05586 0.05638 0.05686 Eigenvalues --- 0.05972 0.07064 0.07087 0.07228 0.09949 Eigenvalues --- 0.13202 0.15344 0.15677 0.15910 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16102 0.16132 0.16696 0.22056 Eigenvalues --- 0.22309 0.25780 0.28769 0.29195 0.30297 Eigenvalues --- 0.32812 0.32939 0.32968 0.33380 0.33658 Eigenvalues --- 0.33812 0.34086 0.34101 0.34153 0.34244 Eigenvalues --- 0.34287 0.34431 0.34933 0.35835 0.36378 Eigenvalues --- 0.42692 0.53060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61027659D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98599 0.01128 0.00273 Iteration 1 RMS(Cart)= 0.00169951 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00001 -0.00001 0.00013 0.00012 2.05938 R2 2.06061 -0.00002 -0.00001 0.00003 0.00002 2.06063 R3 2.05642 0.00001 -0.00001 0.00011 0.00010 2.05651 R4 2.87817 -0.00009 -0.00001 -0.00023 -0.00025 2.87792 R5 2.90011 0.00001 0.00001 -0.00007 -0.00007 2.90005 R6 2.87925 -0.00004 -0.00001 -0.00006 -0.00007 2.87917 R7 2.71854 0.00008 -0.00001 0.00030 0.00030 2.71884 R8 2.06830 0.00002 -0.00001 0.00015 0.00014 2.06844 R9 2.07947 0.00000 -0.00001 0.00008 0.00007 2.07954 R10 2.80869 -0.00003 -0.00001 -0.00004 -0.00005 2.80864 R11 2.04419 -0.00002 -0.00001 0.00001 0.00000 2.04419 R12 2.80410 -0.00005 -0.00001 -0.00007 -0.00008 2.80402 R13 2.06674 0.00001 -0.00001 0.00014 0.00013 2.06687 R14 2.07766 -0.00001 -0.00001 0.00008 0.00007 2.07773 R15 2.05895 0.00000 -0.00001 0.00009 0.00008 2.05902 R16 2.05998 0.00002 -0.00001 0.00014 0.00013 2.06012 R17 2.05960 -0.00002 -0.00001 0.00005 0.00003 2.05963 R18 2.05796 -0.00001 -0.00001 0.00008 0.00006 2.05802 R19 2.69000 0.00021 0.00001 0.00056 0.00057 2.69057 R20 1.81765 0.00000 -0.00003 0.00024 0.00021 1.81786 A1 1.89693 0.00001 0.00000 0.00012 0.00012 1.89705 A2 1.89525 0.00001 0.00000 0.00004 0.00005 1.89530 A3 1.92623 0.00001 0.00000 0.00005 0.00005 1.92628 A4 1.89210 0.00003 0.00000 0.00019 0.00019 1.89229 A5 1.92251 -0.00002 -0.00001 -0.00003 -0.00005 1.92247 A6 1.92999 -0.00004 0.00001 -0.00036 -0.00035 1.92965 A7 1.92535 0.00001 -0.00001 0.00014 0.00013 1.92548 A8 1.94334 -0.00002 0.00000 -0.00031 -0.00031 1.94304 A9 1.91942 -0.00004 -0.00001 -0.00045 -0.00046 1.91896 A10 1.94647 0.00000 0.00000 0.00020 0.00020 1.94667 A11 1.78840 0.00003 0.00001 0.00043 0.00044 1.78884 A12 1.93526 0.00001 0.00000 0.00004 0.00004 1.93530 A13 1.87541 0.00002 0.00001 0.00017 0.00018 1.87559 A14 1.87233 0.00000 0.00000 -0.00001 -0.00001 1.87232 A15 2.02205 0.00000 0.00001 -0.00006 -0.00005 2.02200 A16 1.84308 -0.00001 0.00000 -0.00009 -0.00009 1.84298 A17 1.91805 -0.00001 -0.00001 0.00002 0.00001 1.91806 A18 1.92378 -0.00001 -0.00001 -0.00003 -0.00004 1.92374 A19 2.06444 0.00002 0.00000 0.00009 0.00009 2.06453 A20 2.10362 -0.00004 0.00000 -0.00020 -0.00020 2.10343 A21 2.07954 0.00002 0.00000 0.00009 0.00009 2.07963 A22 1.94502 0.00000 -0.00001 -0.00001 -0.00002 1.94500 A23 1.95050 0.00001 -0.00001 0.00012 0.00011 1.95061 A24 1.95271 -0.00001 0.00001 -0.00011 -0.00011 1.95261 A25 1.85422 -0.00001 0.00000 -0.00010 -0.00009 1.85412 A26 1.88987 0.00000 0.00000 -0.00004 -0.00004 1.88983 A27 1.86669 0.00001 0.00000 0.00015 0.00015 1.86684 A28 1.91678 -0.00001 0.00000 -0.00006 -0.00006 1.91672 A29 1.93271 0.00000 0.00000 0.00001 0.00001 1.93272 A30 1.93385 0.00000 0.00000 0.00001 0.00000 1.93385 A31 1.88598 0.00000 0.00000 -0.00001 0.00000 1.88598 A32 1.88487 0.00001 0.00001 -0.00001 0.00000 1.88487 A33 1.90840 0.00000 0.00000 0.00005 0.00005 1.90845 A34 1.91833 0.00002 0.00002 0.00003 0.00005 1.91838 A35 1.77086 -0.00003 0.00001 -0.00018 -0.00017 1.77069 D1 0.97193 0.00000 0.00003 -0.00183 -0.00180 0.97013 D2 -3.14036 0.00001 0.00003 -0.00169 -0.00167 3.14115 D3 -0.98811 -0.00002 0.00002 -0.00218 -0.00215 -0.99027 D4 -1.12275 0.00000 0.00004 -0.00199 -0.00195 -1.12470 D5 1.04814 0.00000 0.00003 -0.00185 -0.00182 1.04632 D6 -3.08280 -0.00002 0.00003 -0.00233 -0.00230 -3.08510 D7 3.06935 0.00000 0.00004 -0.00198 -0.00194 3.06741 D8 -1.04295 0.00000 0.00004 -0.00184 -0.00180 -1.04475 D9 1.10930 -0.00002 0.00004 -0.00232 -0.00229 1.10701 D10 0.98711 0.00001 0.00003 0.00070 0.00073 0.98784 D11 -0.98759 0.00001 0.00003 0.00072 0.00075 -0.98683 D12 3.13881 0.00001 0.00003 0.00081 0.00085 3.13966 D13 -1.18198 0.00002 0.00004 0.00085 0.00089 -1.18109 D14 3.12651 0.00001 0.00003 0.00088 0.00091 3.12742 D15 0.96972 0.00002 0.00004 0.00097 0.00101 0.97073 D16 3.03018 -0.00002 0.00002 0.00047 0.00049 3.03067 D17 1.05548 -0.00002 0.00002 0.00050 0.00052 1.05600 D18 -1.10131 -0.00002 0.00002 0.00059 0.00061 -1.10070 D19 -1.11262 -0.00003 0.00003 -0.00192 -0.00189 -1.11452 D20 3.08903 -0.00003 0.00003 -0.00188 -0.00186 3.08717 D21 0.96824 -0.00002 0.00004 -0.00196 -0.00193 0.96631 D22 1.04631 -0.00002 0.00002 -0.00182 -0.00180 1.04451 D23 -1.03522 -0.00002 0.00002 -0.00178 -0.00176 -1.03698 D24 3.12717 -0.00002 0.00003 -0.00186 -0.00183 3.12534 D25 3.02738 0.00003 0.00004 -0.00115 -0.00112 3.02626 D26 0.94585 0.00003 0.00004 -0.00112 -0.00108 0.94477 D27 -1.17494 0.00003 0.00005 -0.00120 -0.00115 -1.17609 D28 -1.08198 0.00003 0.00002 0.00103 0.00106 -1.08092 D29 -3.12928 0.00002 0.00003 0.00084 0.00087 -3.12841 D30 1.07500 -0.00001 0.00002 0.00035 0.00037 1.07537 D31 0.64503 -0.00002 0.00003 -0.00182 -0.00179 0.64324 D32 -2.78233 -0.00002 0.00002 -0.00187 -0.00185 -2.78418 D33 2.77423 0.00000 0.00004 -0.00163 -0.00159 2.77264 D34 -0.65313 0.00000 0.00003 -0.00168 -0.00165 -0.65477 D35 -1.48465 -0.00002 0.00003 -0.00174 -0.00171 -1.48636 D36 1.37118 -0.00002 0.00002 -0.00179 -0.00177 1.36941 D37 0.81089 0.00003 -0.00005 0.00359 0.00354 0.81443 D38 -1.26079 0.00003 -0.00004 0.00364 0.00359 -1.25719 D39 2.92961 0.00002 -0.00004 0.00344 0.00340 2.93300 D40 -2.61891 0.00003 -0.00005 0.00353 0.00348 -2.61543 D41 1.59260 0.00003 -0.00005 0.00358 0.00353 1.59613 D42 -0.50019 0.00002 -0.00005 0.00339 0.00334 -0.49685 D43 -1.85433 0.00002 0.00014 0.00091 0.00106 -1.85327 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007167 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-6.665994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.376159 1.553157 -1.584367 2 6 0 -1.439486 1.497839 -0.497841 3 1 0 -1.115540 2.451475 -0.079882 4 1 0 -2.478694 1.335292 -0.218668 5 6 0 -0.561782 0.369583 0.027505 6 6 0 0.883064 0.548124 -0.457944 7 1 0 1.220014 1.536542 -0.129950 8 1 0 0.855136 0.594752 -1.557049 9 6 0 1.849414 -0.489383 -0.012136 10 1 0 1.507430 -1.513438 0.055058 11 6 0 3.307255 -0.212973 -0.016905 12 1 0 3.531269 0.759462 0.430824 13 1 0 3.712903 -0.181833 -1.038351 14 1 0 3.866799 -0.975396 0.524224 15 6 0 -0.633581 0.272961 1.546334 16 1 0 -0.230587 1.181623 1.993988 17 1 0 -0.045986 -0.570939 1.907543 18 1 0 -1.664884 0.163023 1.878559 19 8 0 -0.944078 -0.875238 -0.584265 20 8 0 -2.290753 -1.188991 -0.244862 21 1 0 -2.166778 -1.900254 0.390841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089775 0.000000 3 H 1.771546 1.090437 0.000000 4 H 1.768667 1.088260 1.767290 0.000000 5 C 2.159210 1.522930 2.156955 2.160497 0.000000 6 C 2.717169 2.509540 2.785695 3.460968 1.534639 7 H 2.975856 2.685105 2.508870 3.705241 2.135739 8 H 2.428573 2.683800 3.084317 3.667981 2.137561 9 C 4.128946 3.873218 4.176624 4.701554 2.559933 10 H 4.517389 4.249447 4.755914 4.907074 2.797885 11 C 5.245047 5.068504 5.163755 5.992915 3.912900 12 H 5.364122 5.110385 4.971576 6.072320 4.131312 13 H 5.404338 5.446151 5.582727 6.427240 4.439936 14 H 6.190989 5.942910 6.077179 6.793854 4.654893 15 C 3.462891 2.515643 2.760940 2.765542 1.523592 16 H 3.775579 2.787587 2.587779 3.158075 2.153173 17 H 4.298207 3.465192 3.772107 3.751341 2.164525 18 H 3.742685 2.734924 3.061745 2.536703 2.164694 19 O 2.661579 2.425777 3.369099 2.715723 1.438747 20 O 3.185927 2.829789 3.829013 2.531406 2.343647 21 H 4.056177 3.586884 4.501580 3.307197 2.803602 6 7 8 9 10 6 C 0.000000 7 H 1.094571 0.000000 8 H 1.100447 1.748346 0.000000 9 C 1.486269 2.124710 2.133235 0.000000 10 H 2.214281 3.069073 2.732918 1.081737 0.000000 11 C 2.578853 2.725831 3.006218 1.483822 2.221656 12 H 2.801351 2.502043 3.337732 2.141137 3.066464 13 H 2.979546 3.161091 3.006486 2.149487 2.798718 14 H 3.491195 3.707188 3.983362 2.143300 2.465001 15 C 2.528450 2.800426 3.456995 3.029069 3.162128 16 H 2.766498 2.596406 3.759398 3.338143 3.747466 17 H 2.776863 3.193056 3.764871 2.698955 2.594823 18 H 3.478446 3.774030 4.282557 4.043593 4.024829 19 O 2.319561 3.272061 2.518800 2.877466 2.612647 20 O 3.624375 4.446035 3.847102 4.205306 3.823796 21 H 4.002065 4.853159 4.376219 4.275833 3.709742 11 12 13 14 15 11 C 0.000000 12 H 1.093743 0.000000 13 H 1.099487 1.754281 0.000000 14 H 1.089587 1.769474 1.759281 0.000000 15 C 4.267322 4.339012 5.077338 4.780850 0.000000 16 H 4.301734 4.095518 5.158023 4.858139 1.090167 17 H 3.882765 4.092361 4.791548 4.169777 1.089911 18 H 5.334446 5.426941 6.127632 5.807731 1.089056 19 O 4.339853 4.871487 4.730166 4.937947 2.440127 20 O 5.687027 6.176486 6.139045 6.209072 2.844628 21 H 5.742666 6.288357 6.290167 6.105507 2.899779 16 17 18 19 20 16 H 0.000000 17 H 1.764376 0.000000 18 H 1.762973 1.777743 0.000000 19 O 3.374483 2.666135 2.768221 0.000000 20 O 3.857012 3.170776 2.593949 1.423787 0.000000 21 H 3.977044 2.926641 2.592743 1.869888 0.961968 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 -1.384854 1.575786 -1.550696 2 6 0 -1.442788 1.507609 -0.464599 3 1 0 -1.115675 2.455859 -0.036962 4 1 0 -2.480762 1.342858 -0.182151 5 6 0 -0.563724 0.372248 0.042864 6 6 0 0.878865 0.555016 -0.447695 7 1 0 1.218569 1.539101 -0.109667 8 1 0 0.845471 0.614750 -1.546013 9 6 0 1.846274 -0.488750 -0.019129 10 1 0 1.503482 -1.513168 0.037600 11 6 0 3.304383 -0.213854 -0.027949 12 1 0 3.531736 0.752945 0.430182 13 1 0 3.704932 -0.170993 -1.050982 14 1 0 3.865780 -0.983258 0.501249 15 6 0 -0.628006 0.257634 1.560779 16 1 0 -0.221748 1.160476 2.017174 17 1 0 -0.039552 -0.591128 1.908961 18 1 0 -1.657750 0.144848 1.896859 19 8 0 -0.950487 -0.864797 -0.581737 20 8 0 -2.295793 -1.181134 -0.239315 21 1 0 -2.169426 -1.900043 0.387250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3308889 1.1630718 1.0757205 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 410.3115284012 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 = 410.2987354644 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 0.000072 0.000023 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794649086 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000004685 0.000009338 0.000027021 2 6 -0.000019251 0.000016616 -0.000018787 3 1 -0.000009924 -0.000026222 -0.000010480 4 1 0.000032008 0.000006101 -0.000007606 5 6 0.000009390 0.000045524 0.000024017 6 6 -0.000025615 -0.000034987 -0.000033104 7 1 -0.000012093 -0.000018178 -0.000000503 8 1 0.000026940 0.000009296 0.000023520 9 6 0.000008109 -0.000012391 -0.000036206 10 1 0.000000862 0.000035243 0.000062905 11 6 0.000015475 -0.000041884 -0.000018833 12 1 0.000000576 -0.000019553 0.000011903 13 1 -0.000026929 0.000037506 0.000026258 14 1 -0.000012785 0.000020595 -0.000030992 15 6 -0.000011039 -0.000004616 0.000016272 16 1 0.000000609 -0.000024589 -0.000014175 17 1 -0.000020121 0.000021519 -0.000002851 18 1 0.000033114 -0.000007828 -0.000012096 19 8 0.000025764 -0.000014183 -0.000020635 20 8 -0.000008377 -0.000082462 0.000082454 21 1 -0.000002028 0.000085155 -0.000068081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085155 RMS 0.000029715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108707 RMS 0.000018717 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= -9.45D-07 DEPred=-6.67D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.27D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00183 0.00245 0.00338 0.00444 0.00741 Eigenvalues --- 0.00823 0.00949 0.01092 0.03777 0.04342 Eigenvalues --- 0.05424 0.05532 0.05618 0.05638 0.05703 Eigenvalues --- 0.06241 0.07074 0.07201 0.07596 0.09923 Eigenvalues --- 0.13266 0.15314 0.15585 0.15912 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16073 0.16105 0.16558 0.16698 0.21903 Eigenvalues --- 0.22411 0.26007 0.28767 0.29432 0.30687 Eigenvalues --- 0.32913 0.32960 0.33094 0.33648 0.33688 Eigenvalues --- 0.34061 0.34088 0.34147 0.34197 0.34245 Eigenvalues --- 0.34300 0.34439 0.35054 0.36449 0.37145 Eigenvalues --- 0.43758 0.57631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.34318126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75805 -0.68978 -0.05317 -0.01511 Iteration 1 RMS(Cart)= 0.00329733 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00003 0.00015 -0.00004 0.00010 2.05948 R2 2.06063 -0.00003 0.00008 -0.00009 -0.00001 2.06062 R3 2.05651 -0.00003 0.00013 -0.00010 0.00003 2.05654 R4 2.87792 0.00001 -0.00012 0.00005 -0.00006 2.87786 R5 2.90005 -0.00003 -0.00008 -0.00025 -0.00033 2.89971 R6 2.87917 -0.00001 0.00002 0.00001 0.00003 2.87920 R7 2.71884 0.00001 0.00026 0.00018 0.00044 2.71927 R8 2.06844 -0.00002 0.00016 -0.00001 0.00016 2.06860 R9 2.07954 -0.00002 0.00012 -0.00004 0.00008 2.07962 R10 2.80864 -0.00002 0.00002 -0.00006 -0.00004 2.80860 R11 2.04419 -0.00003 0.00005 -0.00011 -0.00006 2.04413 R12 2.80402 -0.00002 0.00000 -0.00010 -0.00010 2.80391 R13 2.06687 -0.00001 0.00017 0.00004 0.00021 2.06708 R14 2.07773 -0.00003 0.00012 -0.00010 0.00002 2.07775 R15 2.05902 -0.00004 0.00011 -0.00012 0.00000 2.05902 R16 2.06012 -0.00003 0.00016 -0.00005 0.00011 2.06022 R17 2.05963 -0.00003 0.00009 -0.00007 0.00002 2.05966 R18 2.05802 -0.00003 0.00012 -0.00008 0.00004 2.05806 R19 2.69057 0.00001 0.00037 -0.00001 0.00037 2.69094 R20 1.81786 -0.00011 0.00030 -0.00015 0.00016 1.81801 A1 1.89705 -0.00001 0.00009 -0.00004 0.00006 1.89711 A2 1.89530 0.00000 0.00002 0.00000 0.00001 1.89532 A3 1.92628 0.00002 0.00003 0.00019 0.00022 1.92650 A4 1.89229 0.00000 0.00016 0.00003 0.00019 1.89248 A5 1.92247 0.00000 0.00003 -0.00001 0.00002 1.92249 A6 1.92965 0.00000 -0.00032 -0.00018 -0.00050 1.92915 A7 1.92548 0.00000 0.00014 0.00014 0.00028 1.92576 A8 1.94304 0.00000 -0.00023 -0.00001 -0.00025 1.94279 A9 1.91896 0.00001 -0.00030 0.00009 -0.00021 1.91875 A10 1.94667 0.00000 0.00015 -0.00001 0.00014 1.94680 A11 1.78884 -0.00001 0.00027 -0.00007 0.00020 1.78904 A12 1.93530 -0.00001 0.00001 -0.00014 -0.00013 1.93517 A13 1.87559 -0.00001 0.00009 -0.00004 0.00005 1.87564 A14 1.87232 0.00001 -0.00001 0.00025 0.00024 1.87257 A15 2.02200 0.00002 -0.00008 0.00011 0.00003 2.02202 A16 1.84298 0.00000 -0.00006 -0.00018 -0.00024 1.84274 A17 1.91806 -0.00001 0.00005 -0.00009 -0.00004 1.91803 A18 1.92374 -0.00001 0.00001 -0.00007 -0.00006 1.92368 A19 2.06453 0.00002 0.00007 0.00020 0.00027 2.06480 A20 2.10343 -0.00003 -0.00016 -0.00032 -0.00048 2.10294 A21 2.07963 0.00002 0.00009 0.00028 0.00037 2.07999 A22 1.94500 0.00000 0.00002 -0.00007 -0.00006 1.94495 A23 1.95061 -0.00001 0.00012 -0.00005 0.00007 1.95068 A24 1.95261 0.00001 -0.00011 0.00015 0.00004 1.95264 A25 1.85412 0.00000 -0.00009 -0.00022 -0.00031 1.85381 A26 1.88983 -0.00001 -0.00005 -0.00008 -0.00013 1.88970 A27 1.86684 0.00001 0.00011 0.00028 0.00039 1.86723 A28 1.91672 -0.00001 -0.00003 -0.00003 -0.00005 1.91666 A29 1.93272 0.00001 0.00002 0.00009 0.00012 1.93284 A30 1.93385 0.00000 0.00002 0.00004 0.00006 1.93391 A31 1.88598 0.00000 -0.00001 -0.00009 -0.00010 1.88588 A32 1.88487 0.00001 -0.00006 0.00006 0.00000 1.88487 A33 1.90845 -0.00001 0.00005 -0.00008 -0.00003 1.90842 A34 1.91838 -0.00002 -0.00006 0.00011 0.00005 1.91843 A35 1.77069 -0.00002 -0.00017 0.00006 -0.00011 1.77058 D1 0.97013 -0.00001 -0.00151 -0.00140 -0.00292 0.96721 D2 3.14115 0.00000 -0.00139 -0.00132 -0.00271 3.13844 D3 -0.99027 0.00000 -0.00175 -0.00144 -0.00320 -0.99347 D4 -1.12470 -0.00001 -0.00167 -0.00148 -0.00314 -1.12785 D5 1.04632 0.00000 -0.00155 -0.00139 -0.00294 1.04338 D6 -3.08510 0.00000 -0.00191 -0.00152 -0.00342 -3.08853 D7 3.06741 0.00000 -0.00168 -0.00139 -0.00307 3.06434 D8 -1.04475 0.00000 -0.00156 -0.00131 -0.00287 -1.04762 D9 1.10701 0.00000 -0.00192 -0.00144 -0.00336 1.10366 D10 0.98784 0.00000 0.00040 -0.00147 -0.00107 0.98677 D11 -0.98683 0.00000 0.00043 -0.00137 -0.00094 -0.98777 D12 3.13966 0.00000 0.00048 -0.00154 -0.00106 3.13860 D13 -1.18109 -0.00001 0.00049 -0.00155 -0.00106 -1.18215 D14 3.12742 -0.00001 0.00053 -0.00144 -0.00092 3.12650 D15 0.97073 -0.00001 0.00058 -0.00162 -0.00105 0.96968 D16 3.03067 0.00000 0.00026 -0.00134 -0.00108 3.02959 D17 1.05600 0.00000 0.00029 -0.00124 -0.00094 1.05505 D18 -1.10070 0.00000 0.00034 -0.00141 -0.00107 -1.10177 D19 -1.11452 0.00000 -0.00157 -0.00137 -0.00294 -1.11746 D20 3.08717 0.00000 -0.00155 -0.00130 -0.00285 3.08432 D21 0.96631 0.00000 -0.00164 -0.00129 -0.00293 0.96338 D22 1.04451 0.00000 -0.00145 -0.00120 -0.00266 1.04186 D23 -1.03698 0.00000 -0.00143 -0.00113 -0.00257 -1.03955 D24 3.12534 0.00001 -0.00153 -0.00113 -0.00265 3.12269 D25 3.02626 -0.00001 -0.00102 -0.00138 -0.00241 3.02386 D26 0.94477 -0.00001 -0.00101 -0.00131 -0.00232 0.94245 D27 -1.17609 0.00000 -0.00110 -0.00130 -0.00240 -1.17849 D28 -1.08092 -0.00001 0.00069 -0.00178 -0.00108 -1.08201 D29 -3.12841 -0.00001 0.00052 -0.00194 -0.00142 -3.12983 D30 1.07537 -0.00001 0.00019 -0.00182 -0.00163 1.07373 D31 0.64324 -0.00001 -0.00150 -0.00353 -0.00503 0.63821 D32 -2.78418 0.00000 -0.00151 -0.00285 -0.00436 -2.78853 D33 2.77264 -0.00001 -0.00140 -0.00358 -0.00497 2.76767 D34 -0.65477 -0.00001 -0.00140 -0.00290 -0.00430 -0.65907 D35 -1.48636 -0.00002 -0.00144 -0.00389 -0.00532 -1.49168 D36 1.36941 -0.00002 -0.00144 -0.00321 -0.00465 1.36476 D37 0.81443 0.00002 0.00292 0.00594 0.00886 0.82329 D38 -1.25719 0.00003 0.00294 0.00631 0.00925 -1.24794 D39 2.93300 0.00002 0.00279 0.00589 0.00868 2.94169 D40 -2.61543 0.00002 0.00291 0.00661 0.00952 -2.60591 D41 1.59613 0.00003 0.00293 0.00698 0.00991 1.60605 D42 -0.49685 0.00002 0.00278 0.00656 0.00934 -0.48751 D43 -1.85327 0.00001 0.00028 0.00154 0.00182 -1.85145 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015529 0.001800 NO RMS Displacement 0.003297 0.001200 NO Predicted change in Energy=-9.307397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.373091 1.555181 -1.584843 2 6 0 -1.439199 1.497744 -0.498538 3 1 0 -1.117693 2.451022 -0.077898 4 1 0 -2.478881 1.332962 -0.222395 5 6 0 -0.561639 0.369649 0.027296 6 6 0 0.883416 0.548066 -0.457017 7 1 0 1.219876 1.536987 -0.129758 8 1 0 0.856690 0.593713 -1.556233 9 6 0 1.849674 -0.488676 -0.009315 10 1 0 1.506911 -1.512070 0.063275 11 6 0 3.307600 -0.213118 -0.018576 12 1 0 3.533956 0.757124 0.432986 13 1 0 3.709187 -0.176894 -1.041473 14 1 0 3.868850 -0.978354 0.516781 15 6 0 -0.634795 0.273087 1.546079 16 1 0 -0.229632 1.180682 1.994074 17 1 0 -0.049703 -0.572361 1.907767 18 1 0 -1.666633 0.165907 1.877620 19 8 0 -0.943879 -0.875342 -0.584705 20 8 0 -2.290418 -1.189808 -0.244603 21 1 0 -2.165623 -1.900115 0.392133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089829 0.000000 3 H 1.771621 1.090432 0.000000 4 H 1.768733 1.088277 1.767419 0.000000 5 C 2.159382 1.522895 2.156936 2.160123 0.000000 6 C 2.716265 2.509612 2.787366 3.460657 1.534463 7 H 2.973396 2.684813 2.510454 3.705538 2.135682 8 H 2.428408 2.684604 3.087598 3.667649 2.137621 9 C 4.128663 3.873228 4.177535 4.701080 2.559784 10 H 4.518710 4.249022 4.755479 4.905339 2.796617 11 C 5.242990 5.068482 5.165692 5.992934 3.913149 12 H 5.365412 5.113563 4.976759 6.075798 4.133838 13 H 5.396748 5.441054 5.579712 6.422050 4.436319 14 H 6.189795 5.944520 6.081108 6.795752 4.656816 15 C 3.462877 2.515415 2.759328 2.766132 1.523608 16 H 3.775764 2.788673 2.587563 3.161494 2.153188 17 H 4.298385 3.465017 3.771513 3.750833 2.164633 18 H 3.742312 2.733431 3.057309 2.536105 2.164769 19 O 2.663070 2.425758 3.369237 2.713688 1.438977 20 O 3.189466 2.830546 3.828670 2.529897 2.344038 21 H 4.059016 3.586981 4.500164 3.305837 2.803159 6 7 8 9 10 6 C 0.000000 7 H 1.094655 0.000000 8 H 1.100488 1.748286 0.000000 9 C 1.486246 2.124727 2.133199 0.000000 10 H 2.214410 3.068616 2.734944 1.081708 0.000000 11 C 2.578429 2.726504 3.003718 1.483767 2.221814 12 H 2.803778 2.505960 3.339379 2.141133 3.065100 13 H 2.975254 3.156783 2.999258 2.149499 2.802353 14 H 3.491569 3.709719 3.980187 2.143276 2.463589 15 C 2.528433 2.801014 3.457119 3.028551 3.157911 16 H 2.765307 2.595898 3.758897 3.335241 3.740920 17 H 2.778178 3.195730 3.765710 2.699970 2.590029 18 H 3.478408 3.773773 4.282701 4.043936 4.022292 19 O 2.319785 3.272330 2.518738 2.878285 2.613748 20 O 3.624714 4.446433 3.847806 4.205628 3.823395 21 H 4.001410 4.852592 4.376035 4.275036 3.707592 11 12 13 14 15 11 C 0.000000 12 H 1.093854 0.000000 13 H 1.099500 1.754173 0.000000 14 H 1.089585 1.769480 1.759541 0.000000 15 C 4.269312 4.341861 5.076228 4.786270 0.000000 16 H 4.301796 4.096460 5.154789 4.862240 1.090223 17 H 3.887330 4.096964 4.794128 4.177885 1.089924 18 H 5.336873 5.429791 6.126831 5.814016 1.089080 19 O 4.339829 4.873566 4.727313 4.938243 2.440218 20 O 5.687074 6.178430 6.136469 6.209750 2.843887 21 H 5.742021 6.288703 6.287934 6.105738 2.897901 16 17 18 19 20 16 H 0.000000 17 H 1.764365 0.000000 18 H 1.763038 1.777755 0.000000 19 O 3.374535 2.665289 2.769407 0.000000 20 O 3.857167 3.167766 2.594398 1.423982 0.000000 21 H 3.975624 2.921848 2.593088 1.870035 0.962051 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 -1.381446 1.579551 -1.549863 2 6 0 -1.442334 1.508198 -0.464079 3 1 0 -1.117607 2.455598 -0.032770 4 1 0 -2.480862 1.341089 -0.185006 5 6 0 -0.563618 0.372392 0.042887 6 6 0 0.879281 0.555341 -0.446140 7 1 0 1.218551 1.539568 -0.107817 8 1 0 0.847259 0.615181 -1.544533 9 6 0 1.846426 -0.488216 -0.016555 10 1 0 1.502757 -1.512059 0.044520 11 6 0 3.304629 -0.214272 -0.029388 12 1 0 3.534379 0.749804 0.433524 13 1 0 3.701275 -0.165339 -1.053682 14 1 0 3.867533 -0.987001 0.493320 15 6 0 -0.629498 0.256351 1.560640 16 1 0 -0.221037 1.157622 2.018304 17 1 0 -0.043695 -0.594373 1.908545 18 1 0 -1.659840 0.146117 1.895809 19 8 0 -0.950371 -0.864160 -0.583225 20 8 0 -2.295625 -1.181404 -0.240629 21 1 0 -2.168609 -1.900003 0.386288 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3306167 1.1629902 1.0756247 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 410.3021724967 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 = 410.2893770667 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000436 0.000115 0.000019 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794650376 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000005109 0.000000747 0.000060986 2 6 -0.000022655 0.000005246 -0.000053976 3 1 -0.000016967 -0.000018911 -0.000016474 4 1 0.000037917 0.000041027 -0.000008983 5 6 -0.000104077 -0.000027411 0.000025071 6 6 0.000001285 -0.000023983 -0.000043868 7 1 -0.000024833 -0.000039096 -0.000008016 8 1 0.000023595 0.000003424 0.000044192 9 6 -0.000005121 -0.000024348 -0.000063062 10 1 0.000002404 0.000030636 0.000047306 11 6 0.000069848 -0.000037541 0.000014148 12 1 -0.000005256 -0.000034970 -0.000004150 13 1 -0.000040929 0.000024835 0.000040395 14 1 -0.000022256 0.000049346 -0.000043084 15 6 0.000005283 0.000024155 0.000050372 16 1 -0.000015056 -0.000054596 -0.000029376 17 1 -0.000023420 0.000032906 -0.000004812 18 1 0.000053117 -0.000015368 -0.000019485 19 8 -0.000021688 0.000021907 0.000032863 20 8 0.000133449 -0.000096496 0.000104488 21 1 -0.000019533 0.000138493 -0.000124535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138493 RMS 0.000047552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187672 RMS 0.000033092 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= -1.29D-06 DEPred=-9.31D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6018D-02 Trust test= 1.39D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00104 0.00245 0.00338 0.00413 0.00729 Eigenvalues --- 0.00823 0.00953 0.01104 0.03779 0.04349 Eigenvalues --- 0.05422 0.05538 0.05628 0.05642 0.05709 Eigenvalues --- 0.06523 0.07072 0.07207 0.07664 0.09919 Eigenvalues --- 0.13277 0.15351 0.15673 0.15947 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16032 Eigenvalues --- 0.16109 0.16124 0.16646 0.16981 0.21819 Eigenvalues --- 0.22640 0.26388 0.28944 0.29370 0.31071 Eigenvalues --- 0.32916 0.32964 0.33112 0.33652 0.33697 Eigenvalues --- 0.34081 0.34095 0.34148 0.34253 0.34285 Eigenvalues --- 0.34444 0.34584 0.35173 0.36542 0.37397 Eigenvalues --- 0.44809 0.60269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.98450917D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90066 -1.18213 0.23705 0.03682 0.00760 Iteration 1 RMS(Cart)= 0.00419714 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00006 0.00002 -0.00010 -0.00007 2.05940 R2 2.06062 -0.00003 -0.00005 0.00000 -0.00006 2.06056 R3 2.05654 -0.00004 -0.00003 -0.00002 -0.00005 2.05649 R4 2.87786 0.00003 -0.00003 0.00000 -0.00003 2.87782 R5 2.89971 0.00000 -0.00026 -0.00009 -0.00035 2.89936 R6 2.87920 0.00000 0.00001 0.00003 0.00003 2.87923 R7 2.71927 -0.00008 0.00028 -0.00019 0.00010 2.71937 R8 2.06860 -0.00005 0.00007 -0.00001 0.00005 2.06865 R9 2.07962 -0.00004 0.00001 -0.00006 -0.00005 2.07957 R10 2.80860 -0.00001 -0.00006 -0.00002 -0.00008 2.80852 R11 2.04413 -0.00003 -0.00008 -0.00003 -0.00011 2.04402 R12 2.80391 0.00000 -0.00010 0.00003 -0.00008 2.80383 R13 2.06708 -0.00003 0.00011 0.00003 0.00014 2.06722 R14 2.07775 -0.00005 -0.00004 -0.00008 -0.00012 2.07764 R15 2.05902 -0.00007 -0.00006 -0.00016 -0.00022 2.05880 R16 2.06022 -0.00006 0.00002 -0.00011 -0.00008 2.06014 R17 2.05966 -0.00004 -0.00003 -0.00005 -0.00007 2.05958 R18 2.05806 -0.00005 -0.00002 -0.00007 -0.00009 2.05797 R19 2.69094 -0.00012 0.00019 -0.00047 -0.00028 2.69066 R20 1.81801 -0.00019 -0.00001 -0.00014 -0.00015 1.81787 A1 1.89711 -0.00001 0.00001 -0.00003 -0.00002 1.89709 A2 1.89532 -0.00001 0.00001 0.00002 0.00003 1.89534 A3 1.92650 0.00000 0.00019 -0.00007 0.00012 1.92663 A4 1.89248 -0.00003 0.00010 -0.00010 0.00000 1.89248 A5 1.92249 0.00001 -0.00001 0.00007 0.00006 1.92255 A6 1.92915 0.00004 -0.00031 0.00011 -0.00020 1.92896 A7 1.92576 -0.00001 0.00019 -0.00004 0.00015 1.92591 A8 1.94279 0.00001 -0.00014 0.00006 -0.00008 1.94271 A9 1.91875 0.00002 -0.00009 -0.00003 -0.00012 1.91863 A10 1.94680 0.00001 0.00007 0.00008 0.00016 1.94696 A11 1.78904 -0.00003 0.00010 -0.00034 -0.00024 1.78880 A12 1.93517 0.00000 -0.00012 0.00025 0.00013 1.93531 A13 1.87564 -0.00002 0.00002 -0.00005 -0.00003 1.87560 A14 1.87257 0.00000 0.00022 0.00004 0.00026 1.87283 A15 2.02202 0.00005 0.00007 0.00023 0.00030 2.02233 A16 1.84274 0.00000 -0.00020 -0.00015 -0.00035 1.84239 A17 1.91803 -0.00001 -0.00006 0.00010 0.00003 1.91806 A18 1.92368 -0.00003 -0.00007 -0.00020 -0.00027 1.92341 A19 2.06480 0.00002 0.00022 0.00024 0.00046 2.06526 A20 2.10294 -0.00004 -0.00037 -0.00033 -0.00070 2.10224 A21 2.07999 0.00002 0.00029 0.00029 0.00059 2.08058 A22 1.94495 0.00000 -0.00006 -0.00003 -0.00009 1.94485 A23 1.95068 -0.00003 0.00001 -0.00017 -0.00016 1.95052 A24 1.95264 0.00003 0.00009 0.00017 0.00026 1.95290 A25 1.85381 0.00000 -0.00025 -0.00017 -0.00042 1.85339 A26 1.88970 -0.00001 -0.00010 -0.00005 -0.00015 1.88955 A27 1.86723 0.00001 0.00031 0.00024 0.00055 1.86777 A28 1.91666 0.00000 -0.00004 -0.00003 -0.00007 1.91659 A29 1.93284 0.00001 0.00009 0.00006 0.00015 1.93299 A30 1.93391 0.00000 0.00004 0.00003 0.00008 1.93399 A31 1.88588 0.00000 -0.00009 -0.00007 -0.00016 1.88571 A32 1.88487 0.00001 0.00004 0.00006 0.00009 1.88496 A33 1.90842 -0.00001 -0.00005 -0.00005 -0.00010 1.90832 A34 1.91843 -0.00004 0.00009 -0.00015 -0.00006 1.91837 A35 1.77058 -0.00001 -0.00002 0.00005 0.00003 1.77062 D1 0.96721 -0.00002 -0.00203 -0.00019 -0.00222 0.96499 D2 3.13844 -0.00001 -0.00189 -0.00008 -0.00197 3.13647 D3 -0.99347 0.00002 -0.00220 0.00026 -0.00194 -0.99541 D4 -1.12785 -0.00001 -0.00217 -0.00015 -0.00232 -1.13017 D5 1.04338 0.00000 -0.00203 -0.00004 -0.00207 1.04131 D6 -3.08853 0.00002 -0.00234 0.00030 -0.00204 -3.09057 D7 3.06434 -0.00001 -0.00210 -0.00014 -0.00223 3.06211 D8 -1.04762 0.00000 -0.00196 -0.00002 -0.00198 -1.04960 D9 1.10366 0.00003 -0.00227 0.00031 -0.00196 1.10170 D10 0.98677 0.00000 -0.00107 0.00170 0.00063 0.98739 D11 -0.98777 0.00001 -0.00096 0.00188 0.00092 -0.98685 D12 3.13860 0.00001 -0.00109 0.00194 0.00085 3.13945 D13 -1.18215 -0.00001 -0.00109 0.00160 0.00051 -1.18164 D14 3.12650 0.00000 -0.00098 0.00178 0.00080 3.12730 D15 0.96968 0.00000 -0.00111 0.00184 0.00074 0.97042 D16 3.02959 0.00000 -0.00104 0.00146 0.00042 3.03001 D17 1.05505 0.00001 -0.00093 0.00164 0.00071 1.05576 D18 -1.10177 0.00001 -0.00106 0.00171 0.00065 -1.10112 D19 -1.11746 0.00001 -0.00203 -0.00028 -0.00231 -1.11977 D20 3.08432 0.00001 -0.00196 -0.00020 -0.00216 3.08216 D21 0.96338 0.00002 -0.00199 -0.00021 -0.00220 0.96118 D22 1.04186 0.00001 -0.00183 -0.00024 -0.00206 1.03980 D23 -1.03955 0.00001 -0.00175 -0.00016 -0.00191 -1.04146 D24 3.12269 0.00002 -0.00178 -0.00016 -0.00195 3.12074 D25 3.02386 -0.00002 -0.00173 -0.00046 -0.00219 3.02167 D26 0.94245 -0.00002 -0.00166 -0.00038 -0.00204 0.94041 D27 -1.17849 -0.00001 -0.00169 -0.00039 -0.00207 -1.18057 D28 -1.08201 -0.00002 -0.00120 0.00096 -0.00023 -1.08224 D29 -3.12983 0.00000 -0.00143 0.00120 -0.00023 -3.13006 D30 1.07373 0.00001 -0.00152 0.00118 -0.00033 1.07340 D31 0.63821 0.00000 -0.00394 -0.00273 -0.00668 0.63153 D32 -2.78853 0.00000 -0.00334 -0.00187 -0.00521 -2.79374 D33 2.76767 -0.00001 -0.00391 -0.00256 -0.00647 2.76120 D34 -0.65907 0.00000 -0.00331 -0.00170 -0.00501 -0.66408 D35 -1.49168 -0.00002 -0.00423 -0.00280 -0.00703 -1.49872 D36 1.36476 -0.00002 -0.00363 -0.00194 -0.00557 1.35919 D37 0.82329 0.00000 0.00683 0.00417 0.01100 0.83429 D38 -1.24794 0.00002 0.00718 0.00451 0.01170 -1.23625 D39 2.94169 0.00001 0.00673 0.00420 0.01093 2.95261 D40 -2.60591 0.00001 0.00743 0.00502 0.01246 -2.59345 D41 1.60605 0.00003 0.00778 0.00537 0.01315 1.61920 D42 -0.48751 0.00002 0.00732 0.00506 0.01238 -0.47513 D43 -1.85145 0.00000 0.00189 -0.00192 -0.00002 -1.85147 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021032 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-7.084065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.370066 1.555281 -1.585831 2 6 0 -1.438940 1.497090 -0.499778 3 1 0 -1.119798 2.450510 -0.077741 4 1 0 -2.479088 1.330767 -0.226438 5 6 0 -0.561490 0.369754 0.027817 6 6 0 0.883887 0.548168 -0.454948 7 1 0 1.219901 1.537211 -0.127504 8 1 0 0.858573 0.593933 -1.554167 9 6 0 1.849994 -0.488338 -0.006509 10 1 0 1.506188 -1.510893 0.071887 11 6 0 3.308025 -0.213798 -0.021085 12 1 0 3.537325 0.752960 0.436603 13 1 0 3.704154 -0.169569 -1.045726 14 1 0 3.871557 -0.983166 0.505651 15 6 0 -0.636552 0.274174 1.546587 16 1 0 -0.230244 1.181272 1.994446 17 1 0 -0.053355 -0.571979 1.909570 18 1 0 -1.668878 0.168946 1.877071 19 8 0 -0.942489 -0.875750 -0.584037 20 8 0 -2.289084 -1.190638 -0.245170 21 1 0 -2.164644 -1.900549 0.391961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089789 0.000000 3 H 1.771554 1.090402 0.000000 4 H 1.768696 1.088249 1.767372 0.000000 5 C 2.159428 1.522879 2.156942 2.159947 0.000000 6 C 2.715414 2.509579 2.788537 3.460387 1.534278 7 H 2.972368 2.685076 2.512128 3.706067 2.135518 8 H 2.427349 2.684398 3.088797 3.666847 2.137641 9 C 4.127883 3.873284 4.178704 4.700900 2.559835 10 H 4.519102 4.248357 4.755092 4.903718 2.795365 11 C 5.240478 5.068527 5.167917 5.993207 3.913576 12 H 5.368095 5.117983 4.983475 6.080354 4.136936 13 H 5.386513 5.433896 5.574255 6.415194 4.431601 14 H 6.188103 5.946758 6.086387 6.798598 4.659466 15 C 3.462849 2.515345 2.758335 2.766758 1.523625 16 H 3.775905 2.789594 2.587707 3.164170 2.153117 17 H 4.298463 3.464946 3.771226 3.750620 2.164730 18 H 3.742045 2.732443 3.054228 2.535945 2.164803 19 O 2.663892 2.425682 3.369240 2.712514 1.439029 20 O 3.190931 2.830451 3.827953 2.528624 2.343912 21 H 4.060267 3.586892 4.499337 3.304950 2.803030 6 7 8 9 10 6 C 0.000000 7 H 1.094683 0.000000 8 H 1.100462 1.748056 0.000000 9 C 1.486206 2.124737 2.132949 0.000000 10 H 2.214621 3.068005 2.737471 1.081650 0.000000 11 C 2.577844 2.727200 3.000431 1.483725 2.222098 12 H 2.806696 2.510721 3.341283 2.141088 3.063261 13 H 2.969524 3.150831 2.989779 2.149301 2.807003 14 H 3.491978 3.712744 3.975948 2.143334 2.462035 15 C 2.528429 2.800761 3.457213 3.029264 3.154764 16 H 2.764351 2.594665 3.758077 3.334487 3.736198 17 H 2.779226 3.196801 3.766754 2.702053 2.586660 18 H 3.478323 3.772998 4.282758 4.045040 4.020147 19 O 2.319451 3.272114 2.518917 2.877774 2.613362 20 O 3.624251 4.446120 3.847845 4.205015 3.821933 21 H 4.000876 4.852132 4.376036 4.274393 3.705305 11 12 13 14 15 11 C 0.000000 12 H 1.093928 0.000000 13 H 1.099438 1.753908 0.000000 14 H 1.089471 1.769354 1.759755 0.000000 15 C 4.272634 4.345406 5.075305 4.794528 0.000000 16 H 4.304409 4.099378 5.152369 4.870942 1.090179 17 H 3.892891 4.100985 4.797351 4.188674 1.089885 18 H 5.340323 5.433283 6.125912 5.822763 1.089031 19 O 4.338429 4.874744 4.722619 4.937002 2.440386 20 O 5.686129 6.179760 6.132077 6.209692 2.843753 21 H 5.741589 6.289321 6.285382 6.106573 2.897869 16 17 18 19 20 16 H 0.000000 17 H 1.764194 0.000000 18 H 1.763022 1.777622 0.000000 19 O 3.374493 2.664754 2.770574 0.000000 20 O 3.857546 3.166090 2.595579 1.423835 0.000000 21 H 3.975862 2.919893 2.595023 1.869879 0.961974 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 -1.378399 1.579383 -1.551712 2 6 0 -1.442353 1.507475 -0.466180 3 1 0 -1.120177 2.455106 -0.033544 4 1 0 -2.481427 1.338832 -0.190187 5 6 0 -0.563792 0.372567 0.043010 6 6 0 0.879558 0.555516 -0.444103 7 1 0 1.218214 1.539951 -0.105677 8 1 0 0.849251 0.615269 -1.542524 9 6 0 1.846518 -0.487661 -0.013316 10 1 0 1.501895 -1.510752 0.053671 11 6 0 3.304783 -0.214555 -0.031121 12 1 0 3.537297 0.746059 0.437747 13 1 0 3.696253 -0.157746 -1.056931 14 1 0 3.869839 -0.991170 0.483202 15 6 0 -0.631989 0.257782 1.560774 16 1 0 -0.222583 1.158672 2.018239 17 1 0 -0.048109 -0.593552 1.910292 18 1 0 -1.662908 0.149496 1.894645 19 8 0 -0.949032 -0.864645 -0.582850 20 8 0 -2.294420 -1.182338 -0.241810 21 1 0 -2.167875 -1.900421 0.385674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3298353 1.1631082 1.0756975 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 410.3139629627 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 = 410.3011664845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000193 -0.000091 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794651333 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000006284 -0.000006212 0.000036179 2 6 -0.000013601 0.000005544 -0.000034057 3 1 -0.000005016 -0.000000440 -0.000010143 4 1 0.000021329 0.000048605 -0.000001097 5 6 -0.000115008 -0.000076319 -0.000015461 6 6 0.000039490 0.000020958 -0.000035711 7 1 -0.000007713 -0.000024027 -0.000001177 8 1 0.000012902 -0.000003102 0.000022899 9 6 -0.000020968 -0.000030734 -0.000033193 10 1 0.000003280 0.000019140 0.000026984 11 6 0.000063456 -0.000008894 0.000019499 12 1 -0.000003603 -0.000018516 -0.000003777 13 1 -0.000025351 0.000009876 0.000017727 14 1 -0.000010898 0.000029073 -0.000022915 15 6 0.000021131 0.000011746 0.000027345 16 1 -0.000018201 -0.000025434 -0.000019348 17 1 -0.000007305 0.000010945 -0.000005740 18 1 0.000023952 -0.000023784 -0.000013331 19 8 0.000020784 0.000054656 0.000041457 20 8 0.000044468 -0.000075748 0.000076157 21 1 -0.000016845 0.000082667 -0.000072297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115008 RMS 0.000034689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111474 RMS 0.000022296 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= -9.57D-07 DEPred=-7.08D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00079 0.00251 0.00338 0.00444 0.00747 Eigenvalues --- 0.00823 0.00954 0.01104 0.03791 0.04374 Eigenvalues --- 0.05429 0.05544 0.05631 0.05653 0.05703 Eigenvalues --- 0.06580 0.07069 0.07191 0.07734 0.09921 Eigenvalues --- 0.13283 0.15363 0.15697 0.15972 0.15986 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16056 Eigenvalues --- 0.16091 0.16125 0.16939 0.17063 0.21749 Eigenvalues --- 0.22595 0.26114 0.29130 0.29375 0.31327 Eigenvalues --- 0.32923 0.32966 0.33040 0.33655 0.33677 Eigenvalues --- 0.34084 0.34096 0.34139 0.34238 0.34265 Eigenvalues --- 0.34388 0.34621 0.35157 0.36848 0.38168 Eigenvalues --- 0.43880 0.55150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.34639793D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18583 0.22708 -0.89747 0.44183 0.04272 Iteration 1 RMS(Cart)= 0.00202750 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00004 -0.00005 -0.00003 -0.00008 2.05932 R2 2.06056 -0.00001 -0.00006 0.00004 -0.00002 2.06054 R3 2.05649 -0.00003 -0.00007 0.00001 -0.00005 2.05644 R4 2.87782 0.00004 0.00008 -0.00007 0.00001 2.87783 R5 2.89936 0.00005 -0.00013 0.00013 0.00000 2.89936 R6 2.87923 -0.00001 0.00004 -0.00010 -0.00005 2.87918 R7 2.71937 -0.00008 0.00002 -0.00012 -0.00011 2.71926 R8 2.06865 -0.00002 -0.00002 0.00004 0.00001 2.06866 R9 2.07957 -0.00002 -0.00004 -0.00001 -0.00005 2.07952 R10 2.80852 0.00001 -0.00002 -0.00002 -0.00004 2.80848 R11 2.04402 -0.00002 -0.00007 -0.00002 -0.00008 2.04394 R12 2.80383 0.00003 -0.00004 0.00005 0.00001 2.80385 R13 2.06722 -0.00002 0.00002 0.00004 0.00006 2.06728 R14 2.07764 -0.00003 -0.00008 -0.00001 -0.00008 2.07755 R15 2.05880 -0.00004 -0.00010 -0.00005 -0.00015 2.05865 R16 2.06014 -0.00004 -0.00006 -0.00002 -0.00008 2.06006 R17 2.05958 -0.00001 -0.00005 0.00001 -0.00004 2.05954 R18 2.05797 -0.00002 -0.00006 0.00000 -0.00006 2.05791 R19 2.69066 -0.00003 -0.00021 0.00012 -0.00008 2.69058 R20 1.81787 -0.00011 -0.00014 -0.00001 -0.00015 1.81772 A1 1.89709 0.00000 -0.00004 0.00001 -0.00003 1.89706 A2 1.89534 -0.00001 -0.00001 0.00004 0.00004 1.89538 A3 1.92663 -0.00001 0.00010 -0.00012 -0.00002 1.92661 A4 1.89248 -0.00003 -0.00003 -0.00008 -0.00012 1.89237 A5 1.92255 0.00000 0.00001 -0.00004 -0.00002 1.92252 A6 1.92896 0.00005 -0.00003 0.00018 0.00015 1.92911 A7 1.92591 -0.00002 0.00007 -0.00015 -0.00008 1.92584 A8 1.94271 0.00002 0.00002 -0.00001 0.00002 1.94272 A9 1.91863 0.00002 0.00007 0.00002 0.00008 1.91871 A10 1.94696 0.00000 0.00001 -0.00005 -0.00005 1.94691 A11 1.78880 0.00000 -0.00014 0.00021 0.00007 1.78887 A12 1.93531 -0.00002 -0.00004 0.00000 -0.00004 1.93527 A13 1.87560 -0.00001 -0.00005 0.00003 -0.00002 1.87558 A14 1.87283 0.00000 0.00016 0.00003 0.00019 1.87303 A15 2.02233 0.00003 0.00014 0.00005 0.00019 2.02251 A16 1.84239 0.00000 -0.00013 -0.00002 -0.00016 1.84224 A17 1.91806 -0.00001 -0.00004 -0.00008 -0.00012 1.91794 A18 1.92341 -0.00001 -0.00009 -0.00002 -0.00011 1.92330 A19 2.06526 0.00002 0.00015 0.00020 0.00035 2.06561 A20 2.10224 -0.00003 -0.00022 -0.00023 -0.00045 2.10179 A21 2.08058 0.00002 0.00021 0.00019 0.00040 2.08097 A22 1.94485 0.00000 -0.00005 -0.00001 -0.00006 1.94480 A23 1.95052 -0.00002 -0.00007 -0.00010 -0.00018 1.95034 A24 1.95290 0.00002 0.00014 0.00004 0.00019 1.95309 A25 1.85339 0.00000 -0.00016 -0.00006 -0.00021 1.85318 A26 1.88955 -0.00001 -0.00006 -0.00001 -0.00007 1.88948 A27 1.86777 0.00001 0.00019 0.00014 0.00032 1.86810 A28 1.91659 0.00000 -0.00001 -0.00001 -0.00002 1.91657 A29 1.93299 0.00000 0.00007 -0.00006 0.00001 1.93300 A30 1.93399 -0.00001 0.00004 -0.00005 -0.00002 1.93397 A31 1.88571 0.00000 -0.00007 0.00007 0.00000 1.88572 A32 1.88496 0.00001 0.00004 0.00008 0.00012 1.88509 A33 1.90832 0.00000 -0.00007 -0.00003 -0.00010 1.90822 A34 1.91837 -0.00002 0.00002 -0.00002 0.00000 1.91837 A35 1.77062 0.00000 0.00009 0.00000 0.00008 1.77070 D1 0.96499 0.00000 -0.00069 0.00151 0.00082 0.96581 D2 3.13647 0.00000 -0.00061 0.00132 0.00072 3.13718 D3 -0.99541 0.00000 -0.00060 0.00133 0.00073 -0.99468 D4 -1.13017 0.00001 -0.00070 0.00159 0.00089 -1.12928 D5 1.04131 0.00001 -0.00062 0.00141 0.00078 1.04209 D6 -3.09057 0.00001 -0.00061 0.00141 0.00080 -3.08977 D7 3.06211 0.00002 -0.00065 0.00160 0.00095 3.06306 D8 -1.04960 0.00001 -0.00057 0.00142 0.00085 -1.04876 D9 1.10170 0.00001 -0.00056 0.00143 0.00086 1.10257 D10 0.98739 0.00000 -0.00059 -0.00041 -0.00100 0.98640 D11 -0.98685 0.00000 -0.00048 -0.00042 -0.00090 -0.98775 D12 3.13945 -0.00001 -0.00059 -0.00046 -0.00104 3.13841 D13 -1.18164 -0.00001 -0.00068 -0.00025 -0.00093 -1.18256 D14 3.12730 -0.00001 -0.00057 -0.00026 -0.00083 3.12647 D15 0.97042 -0.00002 -0.00068 -0.00030 -0.00097 0.96945 D16 3.03001 0.00001 -0.00055 -0.00035 -0.00090 3.02911 D17 1.05576 0.00001 -0.00044 -0.00036 -0.00080 1.05496 D18 -1.10112 0.00001 -0.00055 -0.00039 -0.00094 -1.10207 D19 -1.11977 0.00002 -0.00066 0.00131 0.00065 -1.11911 D20 3.08216 0.00002 -0.00060 0.00126 0.00065 3.08282 D21 0.96118 0.00003 -0.00059 0.00137 0.00078 0.96196 D22 1.03980 0.00000 -0.00054 0.00107 0.00053 1.04033 D23 -1.04146 0.00000 -0.00049 0.00102 0.00053 -1.04093 D24 3.12074 0.00001 -0.00047 0.00113 0.00066 3.12140 D25 3.02167 -0.00001 -0.00073 0.00129 0.00056 3.02223 D26 0.94041 -0.00001 -0.00068 0.00124 0.00057 0.94098 D27 -1.18057 0.00000 -0.00066 0.00135 0.00069 -1.17988 D28 -1.08224 -0.00002 -0.00090 0.00074 -0.00016 -1.08240 D29 -3.13006 0.00000 -0.00094 0.00080 -0.00015 -3.13020 D30 1.07340 0.00001 -0.00085 0.00074 -0.00011 1.07329 D31 0.63153 0.00000 -0.00240 -0.00131 -0.00371 0.62783 D32 -2.79374 0.00001 -0.00181 -0.00067 -0.00248 -2.79622 D33 2.76120 0.00000 -0.00240 -0.00129 -0.00370 2.75750 D34 -0.66408 0.00000 -0.00181 -0.00066 -0.00247 -0.66655 D35 -1.49872 -0.00001 -0.00264 -0.00138 -0.00402 -1.50274 D36 1.35919 -0.00001 -0.00205 -0.00074 -0.00279 1.35640 D37 0.83429 0.00000 0.00385 0.00194 0.00579 0.84008 D38 -1.23625 0.00001 0.00413 0.00208 0.00622 -1.23003 D39 2.95261 0.00000 0.00385 0.00194 0.00579 2.95841 D40 -2.59345 0.00000 0.00444 0.00258 0.00702 -2.58643 D41 1.61920 0.00002 0.00472 0.00272 0.00744 1.62664 D42 -0.47513 0.00001 0.00444 0.00258 0.00702 -0.46810 D43 -1.85147 0.00000 0.00145 -0.00135 0.00010 -1.85137 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011459 0.001800 NO RMS Displacement 0.002027 0.001200 NO Predicted change in Energy=-3.060908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.369763 1.554851 -1.586155 2 6 0 -1.438511 1.497137 -0.500112 3 1 0 -1.118746 2.450542 -0.078538 4 1 0 -2.478702 1.331675 -0.226518 5 6 0 -0.561573 0.369542 0.027792 6 6 0 0.884037 0.547743 -0.454354 7 1 0 1.219729 1.537115 -0.127550 8 1 0 0.859505 0.592704 -1.553596 9 6 0 1.850248 -0.488078 -0.004624 10 1 0 1.506136 -1.510153 0.077951 11 6 0 3.308270 -0.213613 -0.022002 12 1 0 3.538759 0.751690 0.438228 13 1 0 3.701542 -0.165742 -1.047532 14 1 0 3.873191 -0.984560 0.500759 15 6 0 -0.637220 0.273931 1.546503 16 1 0 -0.231445 1.181154 1.994491 17 1 0 -0.053869 -0.571982 1.909728 18 1 0 -1.669606 0.168192 1.876527 19 8 0 -0.942570 -0.875846 -0.584165 20 8 0 -2.289259 -1.190544 -0.245676 21 1 0 -2.165178 -1.900370 0.391499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.771491 1.090392 0.000000 4 H 1.768662 1.088222 1.767269 0.000000 5 C 2.159388 1.522883 2.156921 2.160037 0.000000 6 C 2.715668 2.509516 2.788014 3.460415 1.534278 7 H 2.972089 2.684519 2.511019 3.705454 2.135508 8 H 2.428255 2.684903 3.088824 3.667538 2.137768 9 C 4.128350 3.873309 4.178023 4.701122 2.559969 10 H 4.520431 4.248399 4.754114 4.903838 2.794850 11 C 5.240042 5.068253 5.167145 5.993228 3.913851 12 H 5.369989 5.119511 4.984526 6.081785 4.138504 13 H 5.382257 5.430007 5.569476 6.411843 4.429107 14 H 6.188084 5.947666 6.087277 6.800030 4.660946 15 C 3.462791 2.515339 2.758669 2.766492 1.523596 16 H 3.775771 2.789247 2.587682 3.163179 2.153045 17 H 4.298395 3.464941 3.771315 3.750637 2.164697 18 H 3.742045 2.732748 3.055298 2.535967 2.164740 19 O 2.663601 2.425711 3.369207 2.713073 1.438973 20 O 3.190541 2.830572 3.828256 2.529396 2.343833 21 H 4.059847 3.586930 4.499598 3.305504 2.802915 6 7 8 9 10 6 C 0.000000 7 H 1.094690 0.000000 8 H 1.100435 1.747936 0.000000 9 C 1.486185 2.124635 2.132833 0.000000 10 H 2.214790 3.067590 2.738994 1.081606 0.000000 11 C 2.577499 2.727306 2.998730 1.483732 2.222317 12 H 2.808175 2.512947 3.342311 2.141077 3.062236 13 H 2.966354 3.147298 2.984714 2.149149 2.809619 14 H 3.492167 3.714092 3.973718 2.143409 2.461293 15 C 2.528364 2.801133 3.457226 3.028886 3.151758 16 H 2.764481 2.595318 3.758373 3.334103 3.733022 17 H 2.778910 3.197006 3.766346 2.701379 2.582477 18 H 3.478241 3.773398 4.282798 4.044600 4.017095 19 O 2.319472 3.272066 2.518712 2.878553 2.614747 20 O 3.624224 4.446018 3.847771 4.205602 3.822553 21 H 4.000804 4.852145 4.375787 4.274942 3.705284 11 12 13 14 15 11 C 0.000000 12 H 1.093959 0.000000 13 H 1.099393 1.753756 0.000000 14 H 1.089391 1.769270 1.759866 0.000000 15 C 4.273733 4.346875 5.074168 4.798040 0.000000 16 H 4.305950 4.101321 5.151351 4.875407 1.090138 17 H 3.894097 4.101755 4.797241 4.192519 1.089863 18 H 5.341295 5.434725 6.124611 5.826162 1.088998 19 O 4.338689 4.876112 4.720882 4.937654 2.440282 20 O 5.686542 6.181084 6.130488 6.210909 2.843559 21 H 5.742366 6.290509 6.284754 6.108399 2.897632 16 17 18 19 20 16 H 0.000000 17 H 1.764144 0.000000 18 H 1.763041 1.777517 0.000000 19 O 3.374377 2.664888 2.770127 0.000000 20 O 3.857188 3.166285 2.594972 1.423791 0.000000 21 H 3.975512 2.920147 2.594195 1.869850 0.961894 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 -1.377964 1.579900 -1.551249 2 6 0 -1.441783 1.507930 -0.465755 3 1 0 -1.118888 2.455303 -0.033114 4 1 0 -2.480910 1.340108 -0.189567 5 6 0 -0.563835 0.372418 0.043160 6 6 0 0.879761 0.555251 -0.443266 7 1 0 1.218192 1.539821 -0.104984 8 1 0 0.850224 0.614754 -1.541693 9 6 0 1.846736 -0.487568 -0.011717 10 1 0 1.501729 -1.510235 0.058947 11 6 0 3.305005 -0.214634 -0.032206 12 1 0 3.538818 0.744231 0.439656 13 1 0 3.693610 -0.153692 -1.058821 14 1 0 3.871361 -0.993089 0.477716 15 6 0 -0.632609 0.256850 1.560810 16 1 0 -0.223641 1.157594 2.018855 17 1 0 -0.048651 -0.594481 1.910138 18 1 0 -1.663596 0.147990 1.894176 19 8 0 -0.949204 -0.864325 -0.583417 20 8 0 -2.294713 -1.181862 -0.242894 21 1 0 -2.168588 -1.900188 0.384276 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3302407 1.1629657 1.0756235 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 410.3156646928 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 = 410.3028668618 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000037 0.000049 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794651733 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000004462 -0.000006408 0.000008708 2 6 -0.000008025 0.000010602 -0.000015433 3 1 0.000000279 0.000004076 -0.000006021 4 1 0.000003480 0.000030338 -0.000002100 5 6 -0.000083981 -0.000052808 -0.000009091 6 6 0.000028235 0.000015013 -0.000019998 7 1 -0.000005640 -0.000012340 0.000003857 8 1 -0.000000845 -0.000000109 0.000004906 9 6 -0.000017529 -0.000020458 -0.000022354 10 1 0.000002956 0.000001626 0.000009837 11 6 0.000034056 -0.000001501 0.000009276 12 1 -0.000002574 -0.000004969 -0.000000006 13 1 -0.000008919 0.000002612 0.000003287 14 1 -0.000000135 0.000008625 -0.000006888 15 6 0.000024843 0.000000081 0.000022460 16 1 -0.000014087 -0.000005153 -0.000002825 17 1 -0.000001157 0.000003867 0.000000998 18 1 0.000004084 -0.000009657 -0.000005193 19 8 0.000046810 0.000030154 0.000025220 20 8 0.000003299 -0.000016860 0.000023344 21 1 -0.000000687 0.000023266 -0.000021984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083981 RMS 0.000019130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055317 RMS 0.000012351 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= -4.00D-07 DEPred=-3.06D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00068 0.00322 0.00337 0.00350 0.00753 Eigenvalues --- 0.00824 0.00946 0.01120 0.03813 0.04363 Eigenvalues --- 0.05428 0.05529 0.05607 0.05640 0.05720 Eigenvalues --- 0.06623 0.07067 0.07183 0.07623 0.09954 Eigenvalues --- 0.13279 0.15374 0.15676 0.15888 0.15985 Eigenvalues --- 0.15990 0.16000 0.16009 0.16013 0.16049 Eigenvalues --- 0.16063 0.16123 0.16491 0.17001 0.21547 Eigenvalues --- 0.22542 0.25997 0.28793 0.29376 0.31303 Eigenvalues --- 0.32915 0.32962 0.33020 0.33660 0.33689 Eigenvalues --- 0.34079 0.34100 0.34138 0.34231 0.34269 Eigenvalues --- 0.34447 0.34766 0.35050 0.36743 0.37904 Eigenvalues --- 0.43479 0.53988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.62538297D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48380 -0.23332 -0.63585 0.42686 -0.04149 Iteration 1 RMS(Cart)= 0.00195498 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00001 -0.00009 0.00004 -0.00005 2.05927 R2 2.06054 0.00000 -0.00002 0.00001 -0.00001 2.06053 R3 2.05644 -0.00001 -0.00005 0.00000 -0.00004 2.05640 R4 2.87783 0.00004 0.00001 0.00006 0.00008 2.87791 R5 2.89936 0.00003 0.00004 0.00005 0.00008 2.89945 R6 2.87918 0.00001 -0.00003 0.00002 -0.00001 2.87917 R7 2.71926 -0.00006 -0.00018 -0.00002 -0.00020 2.71907 R8 2.06866 -0.00001 -0.00004 0.00002 -0.00001 2.06865 R9 2.07952 -0.00001 -0.00006 0.00003 -0.00004 2.07948 R10 2.80848 0.00001 -0.00002 0.00001 -0.00001 2.80847 R11 2.04394 0.00000 -0.00005 -0.00001 -0.00005 2.04388 R12 2.80385 0.00002 0.00002 0.00002 0.00005 2.80389 R13 2.06728 0.00000 -0.00001 0.00004 0.00003 2.06731 R14 2.07755 -0.00001 -0.00008 0.00002 -0.00006 2.07749 R15 2.05865 -0.00001 -0.00012 0.00003 -0.00009 2.05856 R16 2.06006 -0.00001 -0.00009 0.00004 -0.00005 2.06001 R17 2.05954 0.00000 -0.00005 0.00002 -0.00003 2.05951 R18 2.05791 0.00000 -0.00007 0.00003 -0.00004 2.05787 R19 2.69058 0.00000 -0.00023 0.00026 0.00003 2.69061 R20 1.81772 -0.00003 -0.00016 0.00005 -0.00011 1.81761 A1 1.89706 0.00000 -0.00004 -0.00001 -0.00004 1.89702 A2 1.89538 -0.00001 0.00002 -0.00002 0.00000 1.89538 A3 1.92661 -0.00001 -0.00006 -0.00004 -0.00010 1.92651 A4 1.89237 -0.00002 -0.00012 -0.00001 -0.00013 1.89224 A5 1.92252 0.00000 -0.00001 -0.00005 -0.00005 1.92247 A6 1.92911 0.00004 0.00020 0.00012 0.00032 1.92942 A7 1.92584 -0.00002 -0.00010 -0.00010 -0.00020 1.92563 A8 1.94272 0.00001 0.00007 0.00006 0.00013 1.94285 A9 1.91871 0.00002 0.00007 0.00015 0.00022 1.91893 A10 1.94691 0.00001 -0.00003 0.00000 -0.00003 1.94688 A11 1.78887 -0.00001 -0.00009 0.00000 -0.00009 1.78878 A12 1.93527 -0.00001 0.00007 -0.00010 -0.00004 1.93523 A13 1.87558 -0.00001 -0.00003 0.00000 -0.00003 1.87555 A14 1.87303 0.00000 0.00007 0.00000 0.00006 1.87309 A15 2.02251 0.00002 0.00015 -0.00002 0.00014 2.02265 A16 1.84224 0.00000 -0.00007 0.00003 -0.00004 1.84220 A17 1.91794 0.00000 -0.00004 -0.00001 -0.00005 1.91789 A18 1.92330 -0.00001 -0.00010 0.00001 -0.00009 1.92321 A19 2.06561 0.00001 0.00018 0.00010 0.00029 2.06590 A20 2.10179 -0.00001 -0.00022 -0.00009 -0.00030 2.10149 A21 2.08097 0.00000 0.00020 0.00005 0.00025 2.08123 A22 1.94480 0.00000 -0.00003 -0.00004 -0.00007 1.94473 A23 1.95034 -0.00001 -0.00015 0.00001 -0.00014 1.95020 A24 1.95309 0.00001 0.00014 0.00001 0.00014 1.95323 A25 1.85318 0.00000 -0.00009 -0.00002 -0.00011 1.85307 A26 1.88948 0.00000 -0.00002 -0.00001 -0.00004 1.88945 A27 1.86810 0.00000 0.00015 0.00006 0.00021 1.86831 A28 1.91657 0.00001 -0.00001 0.00005 0.00004 1.91661 A29 1.93300 0.00000 0.00000 0.00003 0.00003 1.93304 A30 1.93397 -0.00001 -0.00001 -0.00010 -0.00011 1.93386 A31 1.88572 0.00000 0.00000 0.00007 0.00007 1.88579 A32 1.88509 0.00000 0.00008 -0.00003 0.00005 1.88513 A33 1.90822 0.00000 -0.00006 -0.00002 -0.00007 1.90815 A34 1.91837 -0.00001 -0.00003 -0.00002 -0.00005 1.91833 A35 1.77070 -0.00001 0.00008 -0.00014 -0.00006 1.77065 D1 0.96581 0.00000 0.00089 0.00107 0.00196 0.96777 D2 3.13718 0.00000 0.00083 0.00103 0.00186 3.13905 D3 -0.99468 0.00001 0.00101 0.00105 0.00206 -0.99262 D4 -1.12928 0.00000 0.00098 0.00113 0.00211 -1.12717 D5 1.04209 0.00001 0.00092 0.00109 0.00201 1.04410 D6 -3.08977 0.00001 0.00110 0.00111 0.00221 -3.08756 D7 3.06306 0.00000 0.00101 0.00109 0.00210 3.06515 D8 -1.04876 0.00001 0.00095 0.00106 0.00200 -1.04676 D9 1.10257 0.00001 0.00113 0.00107 0.00220 1.10476 D10 0.98640 0.00000 0.00012 0.00146 0.00158 0.98797 D11 -0.98775 0.00000 0.00019 0.00142 0.00161 -0.98614 D12 3.13841 0.00000 0.00015 0.00143 0.00158 3.13999 D13 -1.18256 0.00000 0.00012 0.00146 0.00158 -1.18098 D14 3.12647 0.00000 0.00019 0.00142 0.00161 3.12808 D15 0.96945 0.00000 0.00016 0.00143 0.00159 0.97103 D16 3.02911 0.00001 0.00011 0.00158 0.00169 3.03080 D17 1.05496 0.00001 0.00018 0.00154 0.00172 1.05668 D18 -1.10207 0.00001 0.00014 0.00155 0.00169 -1.10037 D19 -1.11911 0.00002 0.00079 0.00118 0.00198 -1.11714 D20 3.08282 0.00001 0.00080 0.00104 0.00184 3.08466 D21 0.96196 0.00002 0.00088 0.00111 0.00199 0.96395 D22 1.04033 0.00001 0.00069 0.00109 0.00178 1.04211 D23 -1.04093 0.00000 0.00070 0.00095 0.00165 -1.03928 D24 3.12140 0.00001 0.00078 0.00102 0.00179 3.12320 D25 3.02223 -0.00001 0.00060 0.00103 0.00163 3.02386 D26 0.94098 -0.00001 0.00061 0.00089 0.00150 0.94248 D27 -1.17988 -0.00001 0.00069 0.00095 0.00164 -1.17823 D28 -1.08240 -0.00001 0.00033 -0.00037 -0.00004 -1.08244 D29 -3.13020 0.00001 0.00046 -0.00031 0.00014 -3.13006 D30 1.07329 0.00001 0.00051 -0.00026 0.00025 1.07354 D31 0.62783 0.00000 -0.00160 -0.00056 -0.00216 0.62567 D32 -2.79622 0.00000 -0.00090 -0.00027 -0.00118 -2.79740 D33 2.75750 0.00000 -0.00156 -0.00059 -0.00214 2.75536 D34 -0.66655 0.00000 -0.00086 -0.00030 -0.00116 -0.66771 D35 -1.50274 0.00000 -0.00173 -0.00055 -0.00227 -1.50501 D36 1.35640 0.00000 -0.00103 -0.00026 -0.00129 1.35511 D37 0.84008 0.00000 0.00229 0.00117 0.00346 0.84354 D38 -1.23003 0.00000 0.00252 0.00121 0.00373 -1.22630 D39 2.95841 0.00000 0.00233 0.00113 0.00346 2.96187 D40 -2.58643 0.00000 0.00299 0.00147 0.00446 -2.58197 D41 1.62664 0.00001 0.00322 0.00151 0.00473 1.63138 D42 -0.46810 0.00000 0.00304 0.00142 0.00446 -0.46365 D43 -1.85137 0.00000 -0.00061 0.00017 -0.00045 -1.85182 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008446 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-1.652862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.370401 1.552773 -1.586999 2 6 0 -1.438361 1.496878 -0.500837 3 1 0 -1.117582 2.450750 -0.081105 4 1 0 -2.478467 1.332795 -0.226181 5 6 0 -0.561598 0.369589 0.028126 6 6 0 0.884253 0.548019 -0.453352 7 1 0 1.220007 1.536964 -0.125343 8 1 0 0.860165 0.594223 -1.552533 9 6 0 1.850241 -0.488399 -0.004536 10 1 0 1.505754 -1.510253 0.078847 11 6 0 3.308323 -0.214174 -0.022788 12 1 0 3.539547 0.749376 0.440769 13 1 0 3.700064 -0.162301 -1.048676 14 1 0 3.873866 -0.987080 0.496289 15 6 0 -0.637963 0.274567 1.546831 16 1 0 -0.234350 1.182807 1.994643 17 1 0 -0.053213 -0.570023 1.910839 18 1 0 -1.670345 0.166849 1.876166 19 8 0 -0.941724 -0.876146 -0.583421 20 8 0 -2.288566 -1.191067 -0.245679 21 1 0 -2.164675 -1.900760 0.391596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.771439 1.090388 0.000000 4 H 1.768623 1.088201 1.767167 0.000000 5 C 2.159332 1.522923 2.156915 2.160283 0.000000 6 C 2.716275 2.509407 2.786808 3.460544 1.534322 7 H 2.974375 2.685056 2.510237 3.705478 2.135517 8 H 2.428051 2.684040 3.085981 3.667582 2.137838 9 C 4.128331 3.873312 4.177612 4.701446 2.560114 10 H 4.519894 4.248139 4.753633 4.904078 2.794696 11 C 5.240164 5.068258 5.166610 5.993448 3.914034 12 H 5.372605 5.121030 4.985567 6.082902 4.139312 13 H 5.379674 5.427376 5.565424 6.409841 4.427660 14 H 6.188157 5.948451 6.088236 6.801170 4.661874 15 C 3.462827 2.515478 2.759708 2.766021 1.523590 16 H 3.775665 2.788494 2.587761 3.160793 2.153045 17 H 4.298386 3.465097 3.771710 3.750924 2.164702 18 H 3.742227 2.733667 3.058212 2.536208 2.164641 19 O 2.662815 2.425843 3.369197 2.714520 1.438868 20 O 3.189173 2.830725 3.828985 2.531071 2.343722 21 H 4.058644 3.587187 4.500610 3.306960 2.802935 6 7 8 9 10 6 C 0.000000 7 H 1.094683 0.000000 8 H 1.100415 1.747889 0.000000 9 C 1.486181 2.124590 2.132749 0.000000 10 H 2.214946 3.067389 2.739892 1.081577 0.000000 11 C 2.577293 2.727281 2.997850 1.483757 2.222477 12 H 2.809018 2.514168 3.343114 2.141060 3.061572 13 H 2.964415 3.144952 2.981816 2.149049 2.811277 14 H 3.492296 3.714861 3.972479 2.143493 2.460878 15 C 2.528369 2.800333 3.457256 3.029854 3.152155 16 H 2.765304 2.595172 3.758570 3.336940 3.735078 17 H 2.778176 3.194764 3.766255 2.701566 2.582752 18 H 3.478206 3.773246 4.282768 4.044863 4.016296 19 O 2.319344 3.272005 2.519517 2.877590 2.613587 20 O 3.624132 4.445978 3.848329 4.204952 3.821526 21 H 4.000802 4.851931 4.376554 4.274486 3.704370 11 12 13 14 15 11 C 0.000000 12 H 1.093973 0.000000 13 H 1.099363 1.753673 0.000000 14 H 1.089341 1.769218 1.759939 0.000000 15 C 4.275014 4.347459 5.074050 4.801249 0.000000 16 H 4.309538 4.104227 5.152739 4.881692 1.090110 17 H 3.894286 4.099980 4.797088 4.194858 1.089847 18 H 5.342128 5.435317 6.124078 5.828712 1.088980 19 O 4.337674 4.875764 4.719346 4.936394 2.440161 20 O 5.685874 6.180892 6.129180 6.210289 2.843531 21 H 5.741950 6.289975 6.284249 6.108170 2.897838 16 17 18 19 20 16 H 0.000000 17 H 1.764156 0.000000 18 H 1.763034 1.777442 0.000000 19 O 3.374326 2.665426 2.769168 0.000000 20 O 3.856699 3.167503 2.593908 1.423808 0.000000 21 H 3.975462 2.921855 2.592936 1.869786 0.961837 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 -1.378628 1.577576 -1.552686 2 6 0 -1.441842 1.507575 -0.467055 3 1 0 -1.118111 2.455532 -0.036335 4 1 0 -2.480910 1.341053 -0.189947 5 6 0 -0.564043 0.372516 0.043244 6 6 0 0.879867 0.555640 -0.442282 7 1 0 1.218207 1.539849 -0.102884 8 1 0 0.850965 0.616223 -1.540648 9 6 0 1.846641 -0.487606 -0.011331 10 1 0 1.501351 -1.510085 0.060233 11 6 0 3.304941 -0.214758 -0.032480 12 1 0 3.539324 0.742402 0.442586 13 1 0 3.692195 -0.149918 -1.059333 14 1 0 3.871888 -0.994995 0.473945 15 6 0 -0.633791 0.257750 1.560904 16 1 0 -0.227155 1.159623 2.018737 17 1 0 -0.048406 -0.592160 1.911253 18 1 0 -1.664827 0.146867 1.893387 19 8 0 -0.948305 -0.864710 -0.582820 20 8 0 -2.293999 -1.182545 -0.243238 21 1 0 -2.168104 -1.900634 0.384160 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3293935 1.1631290 1.0756817 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 410.3189050507 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 = 410.3061075275 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 0.000092 -0.000067 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794651945 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000002842 -0.000005337 -0.000005710 2 6 -0.000003801 0.000001384 0.000006300 3 1 0.000005157 0.000005462 -0.000001023 4 1 -0.000010540 0.000004920 0.000000828 5 6 -0.000018718 -0.000026787 -0.000010449 6 6 0.000009840 0.000006599 -0.000010107 7 1 -0.000000760 0.000000194 0.000002756 8 1 0.000000010 -0.000001059 -0.000007804 9 6 -0.000003429 -0.000008563 0.000004997 10 1 -0.000000768 -0.000001399 0.000000210 11 6 0.000001220 0.000004546 0.000001240 12 1 0.000002602 0.000005606 0.000002333 13 1 0.000004477 -0.000000760 -0.000005726 14 1 0.000004503 -0.000005403 0.000002453 15 6 0.000018346 -0.000002082 0.000006597 16 1 -0.000008343 0.000007866 0.000006408 17 1 0.000008375 -0.000005713 -0.000000247 18 1 -0.000006378 0.000003490 0.000004063 19 8 0.000005340 0.000012423 0.000010699 20 8 -0.000006792 0.000023153 -0.000022007 21 1 0.000002499 -0.000018540 0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026787 RMS 0.000008675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022978 RMS 0.000006104 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= -2.11D-07 DEPred=-1.65D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00072 0.00206 0.00337 0.00362 0.00758 Eigenvalues --- 0.00821 0.00938 0.01176 0.03839 0.04344 Eigenvalues --- 0.05424 0.05536 0.05605 0.05639 0.05746 Eigenvalues --- 0.06533 0.07066 0.07198 0.07632 0.09972 Eigenvalues --- 0.13279 0.15376 0.15607 0.15758 0.15989 Eigenvalues --- 0.15998 0.16005 0.16011 0.16023 0.16046 Eigenvalues --- 0.16108 0.16221 0.16611 0.17122 0.21577 Eigenvalues --- 0.22603 0.26097 0.28831 0.29409 0.31131 Eigenvalues --- 0.32918 0.32965 0.33064 0.33660 0.33693 Eigenvalues --- 0.34080 0.34104 0.34145 0.34249 0.34273 Eigenvalues --- 0.34457 0.34822 0.35160 0.36299 0.37301 Eigenvalues --- 0.43551 0.56578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01078106D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00498 0.28723 -0.36270 -0.12082 0.19130 Iteration 1 RMS(Cart)= 0.00080343 RMS(Int)= 0.00000049 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 2.05927 0.00001 -0.00004 0.00004 0.00000 2.05927 R2 2.06053 0.00001 0.00000 0.00001 0.00001 2.06055 R3 2.05640 0.00001 -0.00002 0.00003 0.00001 2.05641 R4 2.87791 0.00001 0.00002 0.00004 0.00005 2.87796 R5 2.89945 0.00002 0.00009 0.00003 0.00012 2.89956 R6 2.87917 0.00002 -0.00002 0.00006 0.00004 2.87921 R7 2.71907 -0.00002 -0.00012 0.00001 -0.00011 2.71896 R8 2.06865 0.00000 -0.00003 0.00002 -0.00001 2.06864 R9 2.07948 0.00001 -0.00003 0.00003 0.00001 2.07949 R10 2.80847 0.00001 0.00000 0.00003 0.00003 2.80851 R11 2.04388 0.00000 -0.00001 0.00000 0.00000 2.04388 R12 2.80389 0.00001 0.00003 0.00002 0.00005 2.80395 R13 2.06731 0.00001 -0.00003 0.00004 0.00001 2.06732 R14 2.07749 0.00001 -0.00002 0.00002 0.00000 2.07750 R15 2.05856 0.00001 -0.00003 0.00003 0.00001 2.05856 R16 2.06001 0.00001 -0.00004 0.00004 0.00000 2.06001 R17 2.05951 0.00001 -0.00001 0.00002 0.00001 2.05953 R18 2.05787 0.00001 -0.00002 0.00003 0.00001 2.05788 R19 2.69061 0.00000 -0.00007 0.00011 0.00003 2.69064 R20 1.81761 0.00002 -0.00006 0.00007 0.00000 1.81761 A1 1.89702 0.00000 -0.00002 0.00001 -0.00001 1.89700 A2 1.89538 0.00000 0.00001 -0.00004 -0.00003 1.89535 A3 1.92651 -0.00001 -0.00006 -0.00002 -0.00008 1.92643 A4 1.89224 0.00000 -0.00007 0.00004 -0.00003 1.89221 A5 1.92247 0.00000 -0.00002 -0.00001 -0.00003 1.92244 A6 1.92942 0.00001 0.00015 0.00002 0.00018 1.92960 A7 1.92563 0.00000 -0.00009 0.00002 -0.00007 1.92557 A8 1.94285 0.00000 0.00006 0.00002 0.00007 1.94292 A9 1.91893 -0.00001 0.00007 -0.00005 0.00002 1.91895 A10 1.94688 -0.00001 -0.00005 -0.00003 -0.00008 1.94681 A11 1.78878 0.00000 0.00000 -0.00002 -0.00002 1.78876 A12 1.93523 0.00001 0.00000 0.00006 0.00006 1.93529 A13 1.87555 0.00000 -0.00001 -0.00005 -0.00007 1.87548 A14 1.87309 0.00000 -0.00001 0.00005 0.00005 1.87313 A15 2.02265 0.00000 0.00003 -0.00002 0.00001 2.02266 A16 1.84220 0.00000 0.00003 0.00001 0.00004 1.84224 A17 1.91789 0.00000 -0.00003 -0.00003 -0.00006 1.91783 A18 1.92321 0.00000 0.00000 0.00004 0.00004 1.92325 A19 2.06590 0.00000 0.00002 0.00003 0.00005 2.06595 A20 2.10149 0.00000 0.00001 -0.00001 0.00000 2.10149 A21 2.08123 0.00000 0.00001 0.00002 0.00003 2.08126 A22 1.94473 0.00000 0.00000 -0.00001 0.00000 1.94472 A23 1.95020 0.00000 -0.00005 0.00004 -0.00001 1.95019 A24 1.95323 0.00000 0.00003 -0.00001 0.00002 1.95325 A25 1.85307 0.00000 0.00003 -0.00002 0.00001 1.85308 A26 1.88945 0.00000 0.00001 -0.00002 0.00000 1.88944 A27 1.86831 0.00000 -0.00002 0.00001 -0.00001 1.86830 A28 1.91661 0.00001 0.00001 0.00004 0.00005 1.91666 A29 1.93304 -0.00001 -0.00003 0.00001 -0.00002 1.93302 A30 1.93386 0.00000 -0.00002 -0.00002 -0.00004 1.93382 A31 1.88579 0.00000 0.00003 0.00003 0.00006 1.88585 A32 1.88513 -0.00001 0.00003 -0.00009 -0.00006 1.88507 A33 1.90815 0.00000 -0.00002 0.00003 0.00001 1.90816 A34 1.91833 0.00000 -0.00001 -0.00001 -0.00002 1.91831 A35 1.77065 0.00000 0.00004 -0.00009 -0.00004 1.77060 D1 0.96777 0.00000 0.00096 0.00043 0.00140 0.96917 D2 3.13905 0.00000 0.00088 0.00043 0.00130 3.14035 D3 -0.99262 0.00000 0.00097 0.00048 0.00145 -0.99117 D4 -1.12717 0.00001 0.00103 0.00045 0.00148 -1.12569 D5 1.04410 0.00000 0.00095 0.00044 0.00139 1.04549 D6 -3.08756 0.00001 0.00104 0.00049 0.00153 -3.08603 D7 3.06515 0.00000 0.00103 0.00039 0.00142 3.06658 D8 -1.04676 0.00000 0.00095 0.00038 0.00133 -1.04543 D9 1.10476 0.00000 0.00104 0.00043 0.00148 1.10624 D10 0.98797 0.00000 -0.00012 0.00017 0.00005 0.98802 D11 -0.98614 0.00000 -0.00014 0.00015 0.00001 -0.98613 D12 3.13999 0.00000 -0.00015 0.00008 -0.00008 3.13991 D13 -1.18098 0.00000 -0.00010 0.00015 0.00006 -1.18093 D14 3.12808 0.00000 -0.00012 0.00014 0.00002 3.12811 D15 0.97103 0.00000 -0.00013 0.00006 -0.00007 0.97096 D16 3.03080 0.00000 -0.00008 0.00010 0.00003 3.03083 D17 1.05668 0.00000 -0.00009 0.00009 -0.00001 1.05668 D18 -1.10037 -0.00001 -0.00011 0.00001 -0.00010 -1.10047 D19 -1.11714 0.00000 0.00093 0.00043 0.00136 -1.11578 D20 3.08466 0.00000 0.00090 0.00036 0.00126 3.08592 D21 0.96395 0.00000 0.00095 0.00033 0.00129 0.96524 D22 1.04211 0.00000 0.00082 0.00045 0.00127 1.04338 D23 -1.03928 0.00000 0.00079 0.00038 0.00117 -1.03811 D24 3.12320 0.00000 0.00085 0.00035 0.00120 3.12439 D25 3.02386 0.00001 0.00079 0.00045 0.00124 3.02510 D26 0.94248 0.00000 0.00076 0.00038 0.00114 0.94362 D27 -1.17823 0.00000 0.00082 0.00035 0.00117 -1.17707 D28 -1.08244 0.00001 0.00018 0.00076 0.00094 -1.08150 D29 -3.13006 0.00001 0.00025 0.00078 0.00102 -3.12903 D30 1.07354 0.00001 0.00031 0.00079 0.00109 1.07463 D31 0.62567 0.00000 0.00034 -0.00013 0.00021 0.62587 D32 -2.79740 0.00001 0.00047 0.00002 0.00049 -2.79691 D33 2.75536 0.00000 0.00032 -0.00024 0.00007 2.75543 D34 -0.66771 0.00000 0.00045 -0.00009 0.00036 -0.66734 D35 -1.50501 0.00000 0.00033 -0.00022 0.00011 -1.50490 D36 1.35511 0.00000 0.00046 -0.00006 0.00040 1.35551 D37 0.84354 0.00000 -0.00076 0.00061 -0.00015 0.84339 D38 -1.22630 0.00000 -0.00076 0.00061 -0.00015 -1.22644 D39 2.96187 0.00000 -0.00072 0.00058 -0.00014 2.96172 D40 -2.58197 0.00000 -0.00063 0.00077 0.00015 -2.58183 D41 1.63138 0.00000 -0.00062 0.00077 0.00014 1.63152 D42 -0.46365 0.00000 -0.00059 0.00074 0.00015 -0.46350 D43 -1.85182 0.00000 -0.00032 -0.00058 -0.00090 -1.85272 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002623 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-5.187655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.371562 1.551631 -1.586998 2 6 0 -1.438368 1.496778 -0.500712 3 1 0 -1.116507 2.450837 -0.082219 4 1 0 -2.478302 1.333682 -0.224792 5 6 0 -0.561606 0.369440 0.028232 6 6 0 0.884235 0.547841 -0.453482 7 1 0 1.219995 1.536782 -0.125495 8 1 0 0.860036 0.594015 -1.552665 9 6 0 1.850320 -0.488518 -0.004676 10 1 0 1.505963 -1.510413 0.078702 11 6 0 3.308385 -0.214030 -0.022579 12 1 0 3.539329 0.749536 0.441091 13 1 0 3.700342 -0.162029 -1.048380 14 1 0 3.873963 -0.986863 0.496575 15 6 0 -0.637639 0.274510 1.546980 16 1 0 -0.235121 1.183295 1.994672 17 1 0 -0.051844 -0.569364 1.910988 18 1 0 -1.669863 0.165604 1.876432 19 8 0 -0.941799 -0.876258 -0.583214 20 8 0 -2.289049 -1.190480 -0.246372 21 1 0 -2.165932 -1.900608 0.390570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089720 0.000000 3 H 1.771436 1.090394 0.000000 4 H 1.768610 1.088208 1.767159 0.000000 5 C 2.159299 1.522952 2.156925 2.160442 0.000000 6 C 2.716813 2.509421 2.786072 3.460708 1.534383 7 H 2.975295 2.685010 2.509305 3.705201 2.135514 8 H 2.428628 2.684073 3.084918 3.668086 2.137928 9 C 4.128738 3.873360 4.177066 4.701684 2.560188 10 H 4.520047 4.248295 4.753394 4.904627 2.794860 11 C 5.240884 5.068248 5.165727 5.993501 3.914058 12 H 5.373393 5.120822 4.984484 6.082476 4.139154 13 H 5.380609 5.427515 5.564402 6.410234 4.427839 14 H 6.188761 5.948437 6.087493 6.801218 4.661885 15 C 3.462875 2.515581 2.760436 2.765694 1.523610 16 H 3.775650 2.788013 2.587853 3.159194 2.153100 17 H 4.298393 3.465211 3.772002 3.751112 2.164712 18 H 3.742379 2.734305 3.060197 2.536360 2.164630 19 O 2.662128 2.425838 3.369137 2.715353 1.438811 20 O 3.187198 2.830142 3.828968 2.531338 2.343676 21 H 4.057062 3.586916 4.501100 3.307095 2.803261 6 7 8 9 10 6 C 0.000000 7 H 1.094676 0.000000 8 H 1.100418 1.747912 0.000000 9 C 1.486199 2.124557 2.132794 0.000000 10 H 2.214989 3.067388 2.739927 1.081575 0.000000 11 C 2.577329 2.727142 2.998085 1.483785 2.222519 12 H 2.808997 2.513977 3.343331 2.141083 3.061580 13 H 2.964503 3.144805 2.982155 2.149068 2.811362 14 H 3.492334 3.714740 3.972696 2.143532 2.460923 15 C 2.528371 2.800234 3.457299 3.029817 3.152273 16 H 2.765903 2.595655 3.759019 3.337876 3.736091 17 H 2.777609 3.193851 3.765882 2.700839 2.582558 18 H 3.478221 3.773476 4.282830 4.044519 4.015811 19 O 2.319329 3.271945 2.519553 2.877669 2.613776 20 O 3.624139 4.445892 3.848059 4.205419 3.822323 21 H 4.001355 4.852471 4.376733 4.275570 3.705716 11 12 13 14 15 11 C 0.000000 12 H 1.093976 0.000000 13 H 1.099365 1.753682 0.000000 14 H 1.089344 1.769220 1.759939 0.000000 15 C 4.274728 4.346919 5.073908 4.800933 0.000000 16 H 4.310250 4.104660 5.153439 4.882463 1.090110 17 H 3.893081 4.098367 4.796111 4.193665 1.089854 18 H 5.341659 5.434782 6.123804 5.828052 1.088983 19 O 4.337848 4.875747 4.719744 4.936571 2.440186 20 O 5.686371 6.181121 6.129742 6.210970 2.844198 21 H 5.743116 6.290931 6.285412 6.109541 2.898983 16 17 18 19 20 16 H 0.000000 17 H 1.764202 0.000000 18 H 1.762998 1.777459 0.000000 19 O 3.374411 2.665942 2.768648 0.000000 20 O 3.856904 3.169397 2.593964 1.423826 0.000000 21 H 3.976384 2.924594 2.592895 1.869773 0.961840 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 -1.379932 1.575761 -1.553186 2 6 0 -1.441866 1.507265 -0.467386 3 1 0 -1.117003 2.455607 -0.038351 4 1 0 -2.480724 1.341840 -0.188812 5 6 0 -0.564016 0.372371 0.043281 6 6 0 0.879827 0.555252 -0.442726 7 1 0 1.218219 1.539601 -0.103812 8 1 0 0.850689 0.615333 -1.541117 9 6 0 1.846741 -0.487755 -0.011449 10 1 0 1.501585 -1.510243 0.060589 11 6 0 3.305027 -0.214666 -0.032529 12 1 0 3.539189 0.742711 0.442214 13 1 0 3.692380 -0.150143 -1.059367 14 1 0 3.872062 -0.994617 0.474244 15 6 0 -0.633259 0.258348 1.561040 16 1 0 -0.227659 1.160962 2.018332 17 1 0 -0.046793 -0.590701 1.911690 18 1 0 -1.664101 0.146425 1.893790 19 8 0 -0.948424 -0.865085 -0.582106 20 8 0 -2.294493 -1.182054 -0.243123 21 1 0 -2.169305 -1.900307 0.384234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3298639 1.1629904 1.0756318 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 410.3136265066 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 = 410.3008295999 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 -0.000046 0.000024 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.794652008 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000000011 -0.000002708 -0.000006013 2 6 0.000000480 0.000004850 0.000012665 3 1 0.000003736 0.000000444 -0.000000028 4 1 -0.000001861 -0.000003814 -0.000000679 5 6 0.000007310 0.000000074 -0.000012719 6 6 -0.000001330 0.000003950 0.000000208 7 1 0.000002911 0.000003377 0.000001608 8 1 -0.000003832 -0.000000890 -0.000001752 9 6 0.000003352 0.000001420 0.000003513 10 1 -0.000000736 -0.000002723 -0.000002137 11 6 -0.000010728 0.000000179 -0.000002528 12 1 0.000001204 0.000003884 0.000001271 13 1 0.000004361 0.000000001 -0.000003542 14 1 0.000001580 -0.000005189 0.000001841 15 6 0.000006227 -0.000010831 -0.000006637 16 1 -0.000002814 0.000007519 0.000003671 17 1 0.000001902 -0.000000620 -0.000001556 18 1 -0.000008889 0.000003886 0.000003083 19 8 -0.000003672 -0.000001967 0.000005254 20 8 -0.000000162 0.000012883 -0.000008443 21 1 0.000000974 -0.000013725 0.000012922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013725 RMS 0.000005349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018385 RMS 0.000003344 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= -6.35D-08 DEPred=-5.19D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.06D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00074 0.00151 0.00338 0.00418 0.00757 Eigenvalues --- 0.00817 0.00942 0.01302 0.03893 0.04354 Eigenvalues --- 0.05418 0.05542 0.05599 0.05637 0.05726 Eigenvalues --- 0.06723 0.07067 0.07215 0.07634 0.09962 Eigenvalues --- 0.13294 0.15400 0.15564 0.15786 0.15990 Eigenvalues --- 0.16001 0.16009 0.16019 0.16034 0.16059 Eigenvalues --- 0.16099 0.16521 0.16729 0.17194 0.21660 Eigenvalues --- 0.22676 0.26329 0.28972 0.29421 0.31130 Eigenvalues --- 0.32937 0.32968 0.33069 0.33662 0.33710 Eigenvalues --- 0.34081 0.34102 0.34145 0.34254 0.34269 Eigenvalues --- 0.34449 0.34883 0.35285 0.36208 0.36959 Eigenvalues --- 0.43768 0.56720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.28728490D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90504 0.20714 -0.16707 -0.01318 0.06806 Iteration 1 RMS(Cart)= 0.00029827 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00001 0.00000 0.00001 0.00001 2.05929 R2 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R3 2.05641 0.00000 0.00000 0.00000 0.00001 2.05642 R4 2.87796 0.00000 0.00000 -0.00001 0.00000 2.87796 R5 2.89956 0.00000 0.00002 -0.00001 0.00002 2.89958 R6 2.87921 0.00000 0.00000 0.00000 0.00000 2.87920 R7 2.71896 0.00000 -0.00001 0.00000 -0.00002 2.71894 R8 2.06864 0.00000 0.00000 0.00001 0.00000 2.06864 R9 2.07949 0.00000 0.00000 0.00000 0.00000 2.07949 R10 2.80851 0.00000 0.00000 0.00001 0.00001 2.80852 R11 2.04388 0.00000 0.00001 0.00000 0.00001 2.04389 R12 2.80395 0.00000 0.00001 -0.00001 0.00000 2.80394 R13 2.06732 0.00000 -0.00001 0.00001 0.00000 2.06732 R14 2.07750 0.00000 0.00001 0.00001 0.00001 2.07751 R15 2.05856 0.00001 0.00001 0.00001 0.00002 2.05858 R16 2.06001 0.00001 0.00000 0.00001 0.00001 2.06002 R17 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R18 2.05788 0.00001 0.00001 0.00002 0.00002 2.05790 R19 2.69064 0.00000 0.00002 -0.00002 0.00000 2.69064 R20 1.81761 0.00002 0.00001 0.00002 0.00003 1.81764 A1 1.89700 0.00000 0.00000 0.00001 0.00001 1.89701 A2 1.89535 0.00000 0.00000 -0.00001 -0.00001 1.89534 A3 1.92643 0.00000 -0.00001 -0.00002 -0.00003 1.92640 A4 1.89221 0.00000 -0.00001 0.00004 0.00003 1.89224 A5 1.92244 0.00000 -0.00001 0.00000 -0.00001 1.92244 A6 1.92960 0.00000 0.00002 -0.00001 0.00001 1.92961 A7 1.92557 0.00000 -0.00002 0.00002 0.00000 1.92557 A8 1.94292 0.00000 0.00001 -0.00003 -0.00002 1.94291 A9 1.91895 0.00000 0.00003 0.00000 0.00002 1.91897 A10 1.94681 0.00000 0.00000 0.00000 0.00000 1.94681 A11 1.78876 0.00000 0.00000 0.00003 0.00004 1.78880 A12 1.93529 -0.00001 -0.00002 -0.00003 -0.00004 1.93525 A13 1.87548 0.00000 0.00001 0.00000 0.00000 1.87549 A14 1.87313 0.00000 -0.00003 0.00001 -0.00001 1.87312 A15 2.02266 -0.00001 -0.00002 -0.00002 -0.00004 2.02262 A16 1.84224 0.00000 0.00002 0.00001 0.00003 1.84227 A17 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A18 1.92325 0.00000 0.00001 0.00001 0.00002 1.92327 A19 2.06595 0.00000 -0.00002 -0.00001 -0.00003 2.06591 A20 2.10149 0.00000 0.00004 0.00001 0.00005 2.10153 A21 2.08126 0.00000 -0.00004 0.00001 -0.00003 2.08123 A22 1.94472 0.00000 0.00000 0.00000 0.00001 1.94473 A23 1.95019 0.00001 0.00001 0.00003 0.00003 1.95023 A24 1.95325 0.00000 -0.00001 -0.00001 -0.00003 1.95322 A25 1.85308 0.00000 0.00003 -0.00001 0.00002 1.85310 A26 1.88944 0.00000 0.00001 0.00000 0.00001 1.88945 A27 1.86830 0.00000 -0.00003 0.00000 -0.00003 1.86827 A28 1.91666 0.00000 0.00001 0.00001 0.00001 1.91667 A29 1.93302 0.00000 -0.00001 0.00000 -0.00001 1.93301 A30 1.93382 0.00000 -0.00001 0.00000 -0.00002 1.93380 A31 1.88585 0.00000 0.00001 0.00002 0.00003 1.88588 A32 1.88507 0.00000 0.00000 -0.00005 -0.00005 1.88502 A33 1.90816 0.00000 0.00000 0.00003 0.00003 1.90819 A34 1.91831 0.00000 0.00000 -0.00001 -0.00001 1.91830 A35 1.77060 0.00000 -0.00001 0.00002 0.00001 1.77061 D1 0.96917 0.00000 0.00019 0.00008 0.00028 0.96944 D2 3.14035 0.00000 0.00018 0.00009 0.00027 3.14062 D3 -0.99117 0.00000 0.00019 0.00003 0.00022 -0.99095 D4 -1.12569 0.00000 0.00020 0.00009 0.00029 -1.12540 D5 1.04549 0.00000 0.00019 0.00009 0.00028 1.04577 D6 -3.08603 0.00000 0.00020 0.00003 0.00023 -3.08580 D7 3.06658 0.00000 0.00020 0.00005 0.00025 3.06683 D8 -1.04543 0.00000 0.00019 0.00005 0.00024 -1.04519 D9 1.10624 0.00000 0.00019 0.00000 0.00019 1.10643 D10 0.98802 0.00000 0.00018 0.00006 0.00024 0.98826 D11 -0.98613 0.00000 0.00017 0.00005 0.00021 -0.98592 D12 3.13991 0.00000 0.00018 0.00004 0.00022 3.14013 D13 -1.18093 0.00000 0.00019 0.00007 0.00026 -1.18067 D14 3.12811 0.00000 0.00017 0.00006 0.00023 3.12834 D15 0.97096 0.00000 0.00019 0.00005 0.00024 0.97120 D16 3.03083 0.00000 0.00021 0.00008 0.00029 3.03112 D17 1.05668 0.00000 0.00019 0.00007 0.00026 1.05694 D18 -1.10047 0.00000 0.00021 0.00006 0.00027 -1.10020 D19 -1.11578 0.00000 0.00021 0.00010 0.00032 -1.11546 D20 3.08592 0.00000 0.00020 0.00008 0.00027 3.08620 D21 0.96524 0.00000 0.00021 0.00005 0.00025 0.96549 D22 1.04338 0.00000 0.00019 0.00012 0.00031 1.04369 D23 -1.03811 0.00000 0.00017 0.00009 0.00026 -1.03784 D24 3.12439 0.00000 0.00018 0.00006 0.00024 3.12464 D25 3.02510 0.00000 0.00018 0.00015 0.00033 3.02543 D26 0.94362 0.00000 0.00017 0.00012 0.00029 0.94390 D27 -1.17707 0.00000 0.00018 0.00009 0.00027 -1.17680 D28 -1.08150 0.00000 -0.00007 0.00004 -0.00003 -1.08154 D29 -3.12903 0.00000 -0.00006 -0.00001 -0.00007 -3.12910 D30 1.07463 0.00000 -0.00005 -0.00002 -0.00007 1.07456 D31 0.62587 0.00000 0.00040 0.00004 0.00044 0.62631 D32 -2.79691 0.00000 0.00031 0.00009 0.00040 -2.79650 D33 2.75543 0.00000 0.00040 0.00002 0.00042 2.75585 D34 -0.66734 0.00000 0.00031 0.00007 0.00038 -0.66696 D35 -1.50490 0.00000 0.00043 0.00004 0.00047 -1.50443 D36 1.35551 0.00000 0.00035 0.00008 0.00043 1.35594 D37 0.84339 0.00000 -0.00066 0.00021 -0.00046 0.84293 D38 -1.22644 0.00000 -0.00070 0.00020 -0.00050 -1.22695 D39 2.96172 0.00000 -0.00066 0.00019 -0.00047 2.96126 D40 -2.58183 0.00000 -0.00075 0.00025 -0.00050 -2.58233 D41 1.63152 0.00000 -0.00079 0.00024 -0.00054 1.63098 D42 -0.46350 0.00000 -0.00074 0.00024 -0.00051 -0.46400 D43 -1.85272 0.00000 0.00003 -0.00014 -0.00011 -1.85283 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-6.378214D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.523 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5344 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5236 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4388 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4862 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(11,12) 1.094 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0994 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,18) 1.089 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6902 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5955 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3765 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4156 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.148 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5579 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.3268 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.3214 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.9476 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5438 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4882 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.8842 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4573 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3226 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.89 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.5525 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8834 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1939 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.3699 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.4062 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.2473 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4243 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7378 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.913 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1737 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2571 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0458 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8163 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7537 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.7995 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.0514 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.0066 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.3297 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9111 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4481 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.5292 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.9287 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.7898 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.4973 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.9021 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.8164 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.7019 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.8986 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.3829 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.6095 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.5011 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.9037 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -67.6622 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.2273 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 55.632 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 173.6537 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.5431 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -63.0521 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.9295 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.8103 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.304 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.7811 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.4791 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.0146 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 173.3256 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.0653 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.4409 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -61.9654 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.2804 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.5719 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 35.8597 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -160.2509 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 157.8746 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -38.236 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -86.2244 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 77.665 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.3228 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.2701 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.6942 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -147.9278 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 93.4793 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -26.5564 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -106.1533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.371562 1.551631 -1.586998 2 6 0 -1.438368 1.496778 -0.500712 3 1 0 -1.116507 2.450837 -0.082219 4 1 0 -2.478302 1.333682 -0.224792 5 6 0 -0.561606 0.369440 0.028232 6 6 0 0.884235 0.547841 -0.453482 7 1 0 1.219995 1.536782 -0.125495 8 1 0 0.860036 0.594015 -1.552665 9 6 0 1.850320 -0.488518 -0.004676 10 1 0 1.505963 -1.510413 0.078702 11 6 0 3.308385 -0.214030 -0.022579 12 1 0 3.539329 0.749536 0.441091 13 1 0 3.700342 -0.162029 -1.048380 14 1 0 3.873963 -0.986863 0.496575 15 6 0 -0.637639 0.274510 1.546980 16 1 0 -0.235121 1.183295 1.994672 17 1 0 -0.051844 -0.569364 1.910988 18 1 0 -1.669863 0.165604 1.876432 19 8 0 -0.941799 -0.876258 -0.583214 20 8 0 -2.289049 -1.190480 -0.246372 21 1 0 -2.165932 -1.900608 0.390570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089720 0.000000 3 H 1.771436 1.090394 0.000000 4 H 1.768610 1.088208 1.767159 0.000000 5 C 2.159299 1.522952 2.156925 2.160442 0.000000 6 C 2.716813 2.509421 2.786072 3.460708 1.534383 7 H 2.975295 2.685010 2.509305 3.705201 2.135514 8 H 2.428628 2.684073 3.084918 3.668086 2.137928 9 C 4.128738 3.873360 4.177066 4.701684 2.560188 10 H 4.520047 4.248295 4.753394 4.904627 2.794860 11 C 5.240884 5.068248 5.165727 5.993501 3.914058 12 H 5.373393 5.120822 4.984484 6.082476 4.139154 13 H 5.380609 5.427515 5.564402 6.410234 4.427839 14 H 6.188761 5.948437 6.087493 6.801218 4.661885 15 C 3.462875 2.515581 2.760436 2.765694 1.523610 16 H 3.775650 2.788013 2.587853 3.159194 2.153100 17 H 4.298393 3.465211 3.772002 3.751112 2.164712 18 H 3.742379 2.734305 3.060197 2.536360 2.164630 19 O 2.662128 2.425838 3.369137 2.715353 1.438811 20 O 3.187198 2.830142 3.828968 2.531338 2.343676 21 H 4.057062 3.586916 4.501100 3.307095 2.803261 6 7 8 9 10 6 C 0.000000 7 H 1.094676 0.000000 8 H 1.100418 1.747912 0.000000 9 C 1.486199 2.124557 2.132794 0.000000 10 H 2.214989 3.067388 2.739927 1.081575 0.000000 11 C 2.577329 2.727142 2.998085 1.483785 2.222519 12 H 2.808997 2.513977 3.343331 2.141083 3.061580 13 H 2.964503 3.144805 2.982155 2.149068 2.811362 14 H 3.492334 3.714740 3.972696 2.143532 2.460923 15 C 2.528371 2.800234 3.457299 3.029817 3.152273 16 H 2.765903 2.595655 3.759019 3.337876 3.736091 17 H 2.777609 3.193851 3.765882 2.700839 2.582558 18 H 3.478221 3.773476 4.282830 4.044519 4.015811 19 O 2.319329 3.271945 2.519553 2.877669 2.613776 20 O 3.624139 4.445892 3.848059 4.205419 3.822323 21 H 4.001355 4.852471 4.376733 4.275570 3.705716 11 12 13 14 15 11 C 0.000000 12 H 1.093976 0.000000 13 H 1.099365 1.753682 0.000000 14 H 1.089344 1.769220 1.759939 0.000000 15 C 4.274728 4.346919 5.073908 4.800933 0.000000 16 H 4.310250 4.104660 5.153439 4.882463 1.090110 17 H 3.893081 4.098367 4.796111 4.193665 1.089854 18 H 5.341659 5.434782 6.123804 5.828052 1.088983 19 O 4.337848 4.875747 4.719744 4.936571 2.440186 20 O 5.686371 6.181121 6.129742 6.210970 2.844198 21 H 5.743116 6.290931 6.285412 6.109541 2.898983 16 17 18 19 20 16 H 0.000000 17 H 1.764202 0.000000 18 H 1.762998 1.777459 0.000000 19 O 3.374411 2.665942 2.768648 0.000000 20 O 3.856904 3.169397 2.593964 1.423826 0.000000 21 H 3.976384 2.924594 2.592895 1.869773 0.961840 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 -1.379932 1.575761 -1.553186 2 6 0 -1.441866 1.507265 -0.467386 3 1 0 -1.117003 2.455607 -0.038351 4 1 0 -2.480724 1.341840 -0.188812 5 6 0 -0.564016 0.372371 0.043281 6 6 0 0.879827 0.555252 -0.442726 7 1 0 1.218219 1.539601 -0.103812 8 1 0 0.850689 0.615333 -1.541117 9 6 0 1.846741 -0.487755 -0.011449 10 1 0 1.501585 -1.510243 0.060589 11 6 0 3.305027 -0.214666 -0.032529 12 1 0 3.539189 0.742711 0.442214 13 1 0 3.692380 -0.150143 -1.059367 14 1 0 3.872062 -0.994617 0.474244 15 6 0 -0.633259 0.258348 1.561040 16 1 0 -0.227659 1.160962 2.018332 17 1 0 -0.046793 -0.590701 1.911690 18 1 0 -1.664101 0.146425 1.893790 19 8 0 -0.948424 -0.865085 -0.582106 20 8 0 -2.294493 -1.182054 -0.243123 21 1 0 -2.169305 -1.900307 0.384234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3298639 1.1629904 1.0756318 ********************************************************************** 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 -- -19.30517 -19.30474 -10.34752 -10.28890 -10.28765 Alpha occ. eigenvalues -- -10.27810 -10.27399 -10.26953 -1.23000 -1.01886 Alpha occ. eigenvalues -- -0.90177 -0.86319 -0.79338 -0.78976 -0.68519 Alpha occ. eigenvalues -- -0.65882 -0.60494 -0.57536 -0.56167 -0.53365 Alpha occ. eigenvalues -- -0.51935 -0.51039 -0.49360 -0.48048 -0.47084 Alpha occ. eigenvalues -- -0.46421 -0.45470 -0.44125 -0.42824 -0.40991 Alpha occ. eigenvalues -- -0.37898 -0.35117 -0.26571 Alpha virt. eigenvalues -- 0.02900 0.03336 0.03617 0.04121 0.05134 Alpha virt. eigenvalues -- 0.05287 0.05524 0.05961 0.06398 0.07435 Alpha virt. eigenvalues -- 0.07648 0.08225 0.08307 0.10277 0.10864 Alpha virt. eigenvalues -- 0.11202 0.11309 0.11961 0.12380 0.12445 Alpha virt. eigenvalues -- 0.12988 0.13386 0.13939 0.14095 0.14605 Alpha virt. eigenvalues -- 0.15031 0.15654 0.16051 0.16505 0.16747 Alpha virt. eigenvalues -- 0.17333 0.17718 0.18469 0.18634 0.19133 Alpha virt. eigenvalues -- 0.20339 0.20799 0.21442 0.22133 0.22373 Alpha virt. eigenvalues -- 0.22449 0.23698 0.23933 0.24256 0.24717 Alpha virt. eigenvalues -- 0.25037 0.25318 0.26241 0.26946 0.27816 Alpha virt. eigenvalues -- 0.28099 0.28765 0.29453 0.29570 0.30172 Alpha virt. eigenvalues -- 0.30496 0.30928 0.31534 0.32120 0.32537 Alpha virt. eigenvalues -- 0.33384 0.33903 0.34574 0.35009 0.35289 Alpha virt. eigenvalues -- 0.35614 0.36015 0.36194 0.37005 0.37113 Alpha virt. eigenvalues -- 0.37512 0.37688 0.38230 0.38300 0.38999 Alpha virt. eigenvalues -- 0.39109 0.39624 0.40252 0.41098 0.41136 Alpha virt. eigenvalues -- 0.41349 0.42243 0.42592 0.42747 0.43477 Alpha virt. eigenvalues -- 0.43593 0.44094 0.44827 0.45304 0.45930 Alpha virt. eigenvalues -- 0.46561 0.46957 0.47482 0.47718 0.47953 Alpha virt. eigenvalues -- 0.48372 0.48434 0.48718 0.49286 0.49855 Alpha virt. eigenvalues -- 0.50412 0.51203 0.51547 0.51737 0.52848 Alpha virt. eigenvalues -- 0.52878 0.53485 0.53630 0.54570 0.54806 Alpha virt. eigenvalues -- 0.56184 0.56812 0.57046 0.57366 0.57855 Alpha virt. eigenvalues -- 0.58547 0.59198 0.59639 0.60192 0.60902 Alpha virt. eigenvalues -- 0.61496 0.62496 0.62948 0.63558 0.64073 Alpha virt. eigenvalues -- 0.65269 0.66461 0.67609 0.68011 0.68155 Alpha virt. eigenvalues -- 0.69019 0.69996 0.70274 0.70820 0.71113 Alpha virt. eigenvalues -- 0.72550 0.73456 0.74410 0.74559 0.75677 Alpha virt. eigenvalues -- 0.76124 0.76369 0.77342 0.77643 0.78356 Alpha virt. eigenvalues -- 0.78781 0.79596 0.80062 0.80541 0.81484 Alpha virt. eigenvalues -- 0.82086 0.82756 0.83210 0.84458 0.84579 Alpha virt. eigenvalues -- 0.84863 0.85918 0.86183 0.87345 0.87975 Alpha virt. eigenvalues -- 0.88347 0.88574 0.89277 0.89775 0.89998 Alpha virt. eigenvalues -- 0.90777 0.91580 0.91647 0.92321 0.93112 Alpha virt. eigenvalues -- 0.93384 0.94252 0.94842 0.95472 0.95988 Alpha virt. eigenvalues -- 0.96181 0.96748 0.97906 0.98794 0.98934 Alpha virt. eigenvalues -- 1.00214 1.01291 1.01622 1.01979 1.02560 Alpha virt. eigenvalues -- 1.03019 1.03336 1.04404 1.04679 1.05155 Alpha virt. eigenvalues -- 1.05894 1.06386 1.07219 1.07795 1.08118 Alpha virt. eigenvalues -- 1.08521 1.09769 1.10376 1.10436 1.11002 Alpha virt. eigenvalues -- 1.11974 1.12847 1.13351 1.14329 1.15046 Alpha virt. eigenvalues -- 1.16129 1.17005 1.17636 1.18112 1.18605 Alpha virt. eigenvalues -- 1.19203 1.19664 1.20530 1.20741 1.21073 Alpha virt. eigenvalues -- 1.22572 1.23050 1.23388 1.24048 1.24534 Alpha virt. eigenvalues -- 1.26265 1.27119 1.28171 1.28449 1.29828 Alpha virt. eigenvalues -- 1.30569 1.31704 1.31830 1.33157 1.33568 Alpha virt. eigenvalues -- 1.34267 1.34736 1.36689 1.37228 1.37955 Alpha virt. eigenvalues -- 1.38956 1.39348 1.39805 1.40970 1.41828 Alpha virt. eigenvalues -- 1.42209 1.42677 1.43554 1.44413 1.45210 Alpha virt. eigenvalues -- 1.45284 1.46755 1.48461 1.49098 1.49515 Alpha virt. eigenvalues -- 1.50452 1.50776 1.51501 1.52210 1.52692 Alpha virt. eigenvalues -- 1.53385 1.54060 1.54762 1.55624 1.56445 Alpha virt. eigenvalues -- 1.56759 1.57187 1.57886 1.58735 1.59758 Alpha virt. eigenvalues -- 1.60102 1.60534 1.60936 1.61695 1.62141 Alpha virt. eigenvalues -- 1.62634 1.63925 1.64379 1.65529 1.65837 Alpha virt. eigenvalues -- 1.66538 1.67094 1.67401 1.68101 1.68900 Alpha virt. eigenvalues -- 1.69441 1.70292 1.70531 1.71708 1.72589 Alpha virt. eigenvalues -- 1.73744 1.74391 1.75352 1.76409 1.77217 Alpha virt. eigenvalues -- 1.77918 1.79224 1.79950 1.80564 1.80709 Alpha virt. eigenvalues -- 1.82545 1.82874 1.83108 1.84195 1.85760 Alpha virt. eigenvalues -- 1.86605 1.86809 1.87299 1.88290 1.88957 Alpha virt. eigenvalues -- 1.90301 1.91201 1.92274 1.93202 1.94675 Alpha virt. eigenvalues -- 1.94898 1.96104 1.96762 1.97249 1.99035 Alpha virt. eigenvalues -- 2.01019 2.02060 2.03242 2.03769 2.04694 Alpha virt. eigenvalues -- 2.06158 2.07005 2.08037 2.08437 2.09220 Alpha virt. eigenvalues -- 2.09702 2.11549 2.12555 2.12962 2.14593 Alpha virt. eigenvalues -- 2.15382 2.15754 2.16901 2.17233 2.18099 Alpha virt. eigenvalues -- 2.18952 2.20505 2.22322 2.23261 2.24101 Alpha virt. eigenvalues -- 2.24902 2.26213 2.26958 2.28090 2.29516 Alpha virt. eigenvalues -- 2.29606 2.32773 2.33581 2.33671 2.34457 Alpha virt. eigenvalues -- 2.35700 2.37902 2.39594 2.40876 2.41651 Alpha virt. eigenvalues -- 2.45006 2.45544 2.46876 2.47432 2.49421 Alpha virt. eigenvalues -- 2.51909 2.53615 2.54323 2.57283 2.59150 Alpha virt. eigenvalues -- 2.62654 2.62806 2.64744 2.68674 2.70852 Alpha virt. eigenvalues -- 2.71508 2.73244 2.74637 2.75026 2.79190 Alpha virt. eigenvalues -- 2.82089 2.85540 2.91052 2.91516 2.94933 Alpha virt. eigenvalues -- 2.99125 2.99895 3.03259 3.04478 3.06417 Alpha virt. eigenvalues -- 3.07259 3.09930 3.11028 3.14228 3.15982 Alpha virt. eigenvalues -- 3.18665 3.19324 3.21061 3.23076 3.25698 Alpha virt. eigenvalues -- 3.27067 3.29204 3.31012 3.32996 3.34123 Alpha virt. eigenvalues -- 3.34400 3.35377 3.37022 3.38204 3.39654 Alpha virt. eigenvalues -- 3.41927 3.42056 3.43455 3.44391 3.45700 Alpha virt. eigenvalues -- 3.45988 3.46452 3.47298 3.49236 3.49863 Alpha virt. eigenvalues -- 3.51901 3.53580 3.55032 3.55193 3.55688 Alpha virt. eigenvalues -- 3.57223 3.58498 3.58780 3.59986 3.62155 Alpha virt. eigenvalues -- 3.62445 3.64033 3.64610 3.65907 3.66713 Alpha virt. eigenvalues -- 3.67401 3.68023 3.69066 3.69836 3.72134 Alpha virt. eigenvalues -- 3.72679 3.73299 3.74663 3.75196 3.76353 Alpha virt. eigenvalues -- 3.78364 3.79237 3.80920 3.81188 3.82265 Alpha virt. eigenvalues -- 3.83968 3.84671 3.85808 3.86756 3.87979 Alpha virt. eigenvalues -- 3.88429 3.90244 3.90979 3.92258 3.93749 Alpha virt. eigenvalues -- 3.95184 3.96183 3.97033 3.97944 4.00386 Alpha virt. eigenvalues -- 4.00659 4.02806 4.03712 4.05297 4.06368 Alpha virt. eigenvalues -- 4.07344 4.08176 4.09051 4.09812 4.11872 Alpha virt. eigenvalues -- 4.12168 4.14264 4.14731 4.16812 4.18087 Alpha virt. eigenvalues -- 4.19081 4.19790 4.21627 4.22176 4.23844 Alpha virt. eigenvalues -- 4.25060 4.25687 4.27729 4.28616 4.29471 Alpha virt. eigenvalues -- 4.31106 4.34116 4.35050 4.36976 4.38313 Alpha virt. eigenvalues -- 4.41660 4.42111 4.43559 4.45241 4.46311 Alpha virt. eigenvalues -- 4.47481 4.49422 4.51246 4.51740 4.53129 Alpha virt. eigenvalues -- 4.54975 4.55867 4.56456 4.57859 4.58907 Alpha virt. eigenvalues -- 4.60842 4.60974 4.62444 4.64348 4.65044 Alpha virt. eigenvalues -- 4.66266 4.67665 4.69229 4.70253 4.71626 Alpha virt. eigenvalues -- 4.73387 4.74556 4.77110 4.77792 4.78983 Alpha virt. eigenvalues -- 4.80172 4.80862 4.83989 4.85379 4.88512 Alpha virt. eigenvalues -- 4.88792 4.90914 4.92263 4.92328 4.94396 Alpha virt. eigenvalues -- 4.96896 4.99003 5.00592 5.03090 5.05464 Alpha virt. eigenvalues -- 5.06092 5.06485 5.08406 5.09293 5.11097 Alpha virt. eigenvalues -- 5.12046 5.14343 5.15183 5.17613 5.19323 Alpha virt. eigenvalues -- 5.20221 5.20244 5.21187 5.23526 5.24339 Alpha virt. eigenvalues -- 5.24863 5.26621 5.28095 5.29322 5.29952 Alpha virt. eigenvalues -- 5.31061 5.32493 5.34149 5.37399 5.38087 Alpha virt. eigenvalues -- 5.40360 5.41433 5.42532 5.45989 5.49283 Alpha virt. eigenvalues -- 5.52104 5.53101 5.53946 5.54763 5.58865 Alpha virt. eigenvalues -- 5.60049 5.62354 5.65307 5.67131 5.71968 Alpha virt. eigenvalues -- 5.76264 5.78899 5.82974 5.84451 5.87250 Alpha virt. eigenvalues -- 5.88361 5.91990 5.93529 5.95568 5.97867 Alpha virt. eigenvalues -- 6.00045 6.02502 6.03979 6.07388 6.08181 Alpha virt. eigenvalues -- 6.10785 6.13890 6.22922 6.31198 6.35345 Alpha virt. eigenvalues -- 6.38621 6.41825 6.46423 6.51067 6.51312 Alpha virt. eigenvalues -- 6.54485 6.60364 6.63585 6.67348 6.68334 Alpha virt. eigenvalues -- 6.71201 6.73066 6.76200 6.81024 6.86203 Alpha virt. eigenvalues -- 6.95708 6.97497 6.98472 7.03348 7.06438 Alpha virt. eigenvalues -- 7.12770 7.15741 7.22455 7.35121 7.42335 Alpha virt. eigenvalues -- 7.54193 7.65174 7.79567 7.87263 8.26684 Alpha virt. eigenvalues -- 8.44346 15.48168 15.79511 16.52446 17.10654 Alpha virt. eigenvalues -- 17.62068 17.95351 18.96942 19.73139 Beta occ. eigenvalues -- -19.30515 -19.30475 -10.34727 -10.28844 -10.27888 Beta occ. eigenvalues -- -10.27767 -10.27387 -10.26954 -1.22996 -1.01848 Beta occ. eigenvalues -- -0.89298 -0.85293 -0.79263 -0.78786 -0.67400 Beta occ. eigenvalues -- -0.64706 -0.60358 -0.57198 -0.55914 -0.52757 Beta occ. eigenvalues -- -0.51539 -0.50063 -0.48881 -0.47645 -0.47017 Beta occ. eigenvalues -- -0.46315 -0.44917 -0.43780 -0.42367 -0.40781 Beta occ. eigenvalues -- -0.37849 -0.35094 Beta virt. eigenvalues -- 0.02354 0.03205 0.03602 0.03766 0.04413 Beta virt. eigenvalues -- 0.05383 0.05484 0.05881 0.06287 0.06546 Beta virt. eigenvalues -- 0.07654 0.07928 0.08500 0.08674 0.10360 Beta virt. eigenvalues -- 0.11003 0.11399 0.11493 0.12204 0.12499 Beta virt. eigenvalues -- 0.12549 0.13293 0.13496 0.14075 0.14264 Beta virt. eigenvalues -- 0.14776 0.15218 0.15796 0.16169 0.16702 Beta virt. eigenvalues -- 0.17103 0.17474 0.17825 0.18661 0.18906 Beta virt. eigenvalues -- 0.19290 0.20458 0.20945 0.21581 0.22288 Beta virt. eigenvalues -- 0.22486 0.22652 0.23810 0.24194 0.24344 Beta virt. eigenvalues -- 0.24983 0.25269 0.25456 0.26488 0.27099 Beta virt. eigenvalues -- 0.28023 0.28212 0.28876 0.29622 0.29709 Beta virt. eigenvalues -- 0.30407 0.30814 0.31084 0.31693 0.32215 Beta virt. eigenvalues -- 0.32700 0.33463 0.33977 0.34660 0.35088 Beta virt. eigenvalues -- 0.35677 0.35820 0.36170 0.36340 0.37075 Beta virt. eigenvalues -- 0.37351 0.37720 0.38120 0.38374 0.38515 Beta virt. eigenvalues -- 0.39119 0.39292 0.39845 0.40330 0.41163 Beta virt. eigenvalues -- 0.41251 0.41749 0.42356 0.42674 0.42817 Beta virt. eigenvalues -- 0.43583 0.43707 0.44269 0.44940 0.45373 Beta virt. eigenvalues -- 0.46135 0.46673 0.47168 0.47619 0.47802 Beta virt. eigenvalues -- 0.48216 0.48540 0.48572 0.48771 0.49457 Beta virt. eigenvalues -- 0.50062 0.50489 0.51427 0.51744 0.51815 Beta virt. eigenvalues -- 0.52884 0.52964 0.53562 0.53780 0.54648 Beta virt. eigenvalues -- 0.55035 0.56239 0.56916 0.57224 0.57443 Beta virt. eigenvalues -- 0.57906 0.58558 0.59322 0.59677 0.60306 Beta virt. eigenvalues -- 0.61073 0.61498 0.62628 0.62972 0.63557 Beta virt. eigenvalues -- 0.64242 0.65263 0.66528 0.67752 0.68131 Beta virt. eigenvalues -- 0.68152 0.69198 0.70060 0.70263 0.70966 Beta virt. eigenvalues -- 0.71200 0.72713 0.73480 0.74445 0.74577 Beta virt. eigenvalues -- 0.75684 0.76340 0.76533 0.77330 0.77881 Beta virt. eigenvalues -- 0.78323 0.78863 0.79835 0.80065 0.80584 Beta virt. eigenvalues -- 0.81631 0.82219 0.82798 0.83362 0.84463 Beta virt. eigenvalues -- 0.84592 0.84972 0.85946 0.86217 0.87437 Beta virt. eigenvalues -- 0.88072 0.88482 0.88674 0.89368 0.89804 Beta virt. eigenvalues -- 0.90179 0.90859 0.91627 0.91668 0.92350 Beta virt. eigenvalues -- 0.93187 0.93406 0.94428 0.94994 0.95638 Beta virt. eigenvalues -- 0.95975 0.96226 0.96828 0.98004 0.98882 Beta virt. eigenvalues -- 0.98924 1.00237 1.01403 1.01657 1.02056 Beta virt. eigenvalues -- 1.02704 1.03141 1.03353 1.04441 1.04852 Beta virt. eigenvalues -- 1.05172 1.06016 1.06540 1.07343 1.07771 Beta virt. eigenvalues -- 1.08159 1.08533 1.09863 1.10394 1.10433 Beta virt. eigenvalues -- 1.11058 1.12090 1.12913 1.13416 1.14398 Beta virt. eigenvalues -- 1.15095 1.16222 1.17021 1.17767 1.18077 Beta virt. eigenvalues -- 1.18806 1.19158 1.19654 1.20546 1.20753 Beta virt. eigenvalues -- 1.21223 1.22597 1.23107 1.23437 1.24233 Beta virt. eigenvalues -- 1.24592 1.26276 1.27107 1.28179 1.28558 Beta virt. eigenvalues -- 1.29885 1.30597 1.31698 1.31877 1.33219 Beta virt. eigenvalues -- 1.33616 1.34331 1.34728 1.36661 1.37247 Beta virt. eigenvalues -- 1.37974 1.39050 1.39352 1.39818 1.41085 Beta virt. eigenvalues -- 1.41948 1.42363 1.42862 1.43616 1.44425 Beta virt. eigenvalues -- 1.45258 1.45442 1.46771 1.48544 1.49140 Beta virt. eigenvalues -- 1.49646 1.50564 1.50912 1.51666 1.52358 Beta virt. eigenvalues -- 1.52758 1.53539 1.54115 1.54878 1.55707 Beta virt. eigenvalues -- 1.56552 1.56826 1.57293 1.57989 1.58782 Beta virt. eigenvalues -- 1.59871 1.60205 1.60711 1.61087 1.61754 Beta virt. eigenvalues -- 1.62264 1.62773 1.64000 1.64481 1.65597 Beta virt. eigenvalues -- 1.66011 1.66647 1.67147 1.67550 1.68259 Beta virt. eigenvalues -- 1.68941 1.69532 1.70427 1.70714 1.71835 Beta virt. eigenvalues -- 1.72769 1.74373 1.74505 1.75442 1.76641 Beta virt. eigenvalues -- 1.77282 1.77941 1.79355 1.80024 1.80703 Beta virt. eigenvalues -- 1.80904 1.82703 1.82917 1.83569 1.84252 Beta virt. eigenvalues -- 1.86072 1.86716 1.86914 1.87401 1.88424 Beta virt. eigenvalues -- 1.89116 1.90363 1.91286 1.92498 1.93292 Beta virt. eigenvalues -- 1.94787 1.95103 1.96279 1.96882 1.97516 Beta virt. eigenvalues -- 1.99186 2.01158 2.02219 2.03339 2.03890 Beta virt. eigenvalues -- 2.04745 2.06324 2.07135 2.08159 2.08628 Beta virt. eigenvalues -- 2.09548 2.09901 2.11721 2.12741 2.13042 Beta virt. eigenvalues -- 2.14661 2.15523 2.15963 2.16996 2.17256 Beta virt. eigenvalues -- 2.18503 2.19203 2.20669 2.22399 2.23450 Beta virt. eigenvalues -- 2.24267 2.25074 2.26365 2.26996 2.28168 Beta virt. eigenvalues -- 2.29706 2.30004 2.32914 2.33823 2.34005 Beta virt. eigenvalues -- 2.34620 2.35791 2.38044 2.39631 2.41045 Beta virt. eigenvalues -- 2.41735 2.45128 2.45794 2.47092 2.47600 Beta virt. eigenvalues -- 2.49470 2.52047 2.53768 2.54431 2.57579 Beta virt. eigenvalues -- 2.59316 2.62760 2.62961 2.64836 2.68772 Beta virt. eigenvalues -- 2.70906 2.71559 2.73342 2.74886 2.75174 Beta virt. eigenvalues -- 2.79414 2.82146 2.85743 2.91567 2.91748 Beta virt. eigenvalues -- 2.95033 2.99338 3.00460 3.03433 3.04572 Beta virt. eigenvalues -- 3.07260 3.09052 3.10057 3.11489 3.14885 Beta virt. eigenvalues -- 3.16339 3.19447 3.19631 3.21443 3.23518 Beta virt. eigenvalues -- 3.26117 3.27514 3.29526 3.31694 3.33265 Beta virt. eigenvalues -- 3.34720 3.34811 3.35853 3.37724 3.38619 Beta virt. eigenvalues -- 3.40336 3.42111 3.42484 3.43620 3.44852 Beta virt. eigenvalues -- 3.45903 3.46520 3.46801 3.47647 3.49683 Beta virt. eigenvalues -- 3.50642 3.52382 3.54218 3.55313 3.55549 Beta virt. eigenvalues -- 3.56004 3.57490 3.58820 3.58903 3.60145 Beta virt. eigenvalues -- 3.62460 3.62953 3.64158 3.65018 3.66447 Beta virt. eigenvalues -- 3.67192 3.67846 3.68460 3.69458 3.70066 Beta virt. eigenvalues -- 3.72497 3.73060 3.73851 3.75277 3.75581 Beta virt. eigenvalues -- 3.77203 3.78719 3.79643 3.81248 3.81432 Beta virt. eigenvalues -- 3.82625 3.84590 3.85421 3.86219 3.87408 Beta virt. eigenvalues -- 3.88342 3.88755 3.90616 3.91493 3.92686 Beta virt. eigenvalues -- 3.94345 3.95701 3.96533 3.97387 3.98487 Beta virt. eigenvalues -- 4.00735 4.01001 4.03001 4.03978 4.05520 Beta virt. eigenvalues -- 4.06765 4.07512 4.08400 4.09518 4.09994 Beta virt. eigenvalues -- 4.12186 4.12682 4.14936 4.15036 4.17193 Beta virt. eigenvalues -- 4.18625 4.19427 4.20129 4.22043 4.22427 Beta virt. eigenvalues -- 4.24101 4.25297 4.25993 4.27842 4.28826 Beta virt. eigenvalues -- 4.29731 4.31527 4.34439 4.35321 4.37353 Beta virt. eigenvalues -- 4.38701 4.41880 4.42358 4.43846 4.45465 Beta virt. eigenvalues -- 4.46576 4.47775 4.49605 4.51635 4.52046 Beta virt. eigenvalues -- 4.53317 4.55200 4.56159 4.56756 4.58185 Beta virt. eigenvalues -- 4.59257 4.61020 4.61415 4.62674 4.64726 Beta virt. eigenvalues -- 4.65208 4.66362 4.67832 4.69523 4.70384 Beta virt. eigenvalues -- 4.71877 4.73674 4.74815 4.77480 4.77991 Beta virt. eigenvalues -- 4.79068 4.80362 4.81217 4.84154 4.85561 Beta virt. eigenvalues -- 4.88613 4.89037 4.91392 4.92413 4.92572 Beta virt. eigenvalues -- 4.94596 4.97176 4.99603 5.00769 5.03333 Beta virt. eigenvalues -- 5.05839 5.06510 5.06640 5.08677 5.09644 Beta virt. eigenvalues -- 5.11444 5.12316 5.14841 5.15388 5.17828 Beta virt. eigenvalues -- 5.19421 5.20389 5.20708 5.21311 5.23645 Beta virt. eigenvalues -- 5.24751 5.25025 5.27066 5.28324 5.29517 Beta virt. eigenvalues -- 5.30291 5.31269 5.32740 5.34240 5.37763 Beta virt. eigenvalues -- 5.38276 5.40475 5.41607 5.42764 5.46172 Beta virt. eigenvalues -- 5.49378 5.52455 5.53317 5.54104 5.54972 Beta virt. eigenvalues -- 5.59137 5.60377 5.62444 5.65465 5.67391 Beta virt. eigenvalues -- 5.72070 5.76778 5.79177 5.83090 5.84662 Beta virt. eigenvalues -- 5.87477 5.88506 5.92189 5.93676 5.95613 Beta virt. eigenvalues -- 5.97958 6.00335 6.02948 6.04269 6.07548 Beta virt. eigenvalues -- 6.08273 6.10947 6.13965 6.22937 6.31518 Beta virt. eigenvalues -- 6.35606 6.38807 6.41910 6.46493 6.51237 Beta virt. eigenvalues -- 6.51438 6.54568 6.60389 6.63642 6.67372 Beta virt. eigenvalues -- 6.68352 6.71296 6.73073 6.76222 6.81024 Beta virt. eigenvalues -- 6.86207 6.95712 6.97507 6.98476 7.03353 Beta virt. eigenvalues -- 7.06439 7.12775 7.15743 7.22462 7.35122 Beta virt. eigenvalues -- 7.42342 7.54194 7.65177 7.79570 7.87266 Beta virt. eigenvalues -- 8.26689 8.44347 15.48180 15.79633 16.53840 Beta virt. eigenvalues -- 17.10708 17.62122 17.95372 18.97185 19.73383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420878 0.471151 0.009867 -0.024682 -0.063806 -0.030065 2 C 0.471151 6.959519 0.464608 0.400974 -0.638766 0.013270 3 H 0.009867 0.464608 0.381874 -0.010748 -0.019546 -0.031786 4 H -0.024682 0.400974 -0.010748 0.417546 -0.033361 0.013944 5 C -0.063806 -0.638766 -0.019546 -0.033361 6.847901 -0.725622 6 C -0.030065 0.013270 -0.031786 0.013944 -0.725622 6.421489 7 H -0.008791 -0.014602 -0.006149 0.005342 -0.034386 0.513593 8 H -0.026764 -0.095373 -0.015198 -0.004362 -0.178187 0.479923 9 C 0.011370 -0.011273 0.004111 -0.003310 0.120873 -0.279639 10 H 0.000321 0.001272 0.001498 -0.000165 0.059432 -0.009556 11 C 0.001619 0.003955 0.000772 0.001709 -0.053328 0.039618 12 H 0.000175 0.001064 0.000482 0.000050 -0.003316 -0.014317 13 H 0.000182 0.001158 0.000092 0.000085 -0.003515 -0.001627 14 H 0.000036 0.000684 -0.000015 0.000079 -0.001116 -0.001009 15 C 0.002769 -0.075793 -0.026522 -0.052126 -0.666036 -0.033123 16 H -0.003785 -0.020959 -0.003496 0.000211 0.014735 -0.006924 17 H 0.001230 0.014728 0.002096 -0.006610 -0.133034 -0.067337 18 H 0.000437 -0.049042 -0.009574 -0.010333 -0.148905 0.028339 19 O 0.016678 0.059264 -0.002579 0.001688 -0.408572 0.078463 20 O -0.003354 0.074938 0.008274 -0.000792 -0.225934 -0.004903 21 H -0.000191 -0.020962 -0.001879 -0.000838 -0.005044 0.012779 7 8 9 10 11 12 1 H -0.008791 -0.026764 0.011370 0.000321 0.001619 0.000175 2 C -0.014602 -0.095373 -0.011273 0.001272 0.003955 0.001064 3 H -0.006149 -0.015198 0.004111 0.001498 0.000772 0.000482 4 H 0.005342 -0.004362 -0.003310 -0.000165 0.001709 0.000050 5 C -0.034386 -0.178187 0.120873 0.059432 -0.053328 -0.003316 6 C 0.513593 0.479923 -0.279639 -0.009556 0.039618 -0.014317 7 H 0.457111 -0.011189 -0.136680 0.014872 0.014612 -0.002204 8 H -0.011189 0.549003 -0.100897 -0.025612 -0.023643 -0.003561 9 C -0.136680 -0.100897 7.134261 0.185230 -0.218254 -0.005638 10 H 0.014872 -0.025612 0.185230 0.479496 -0.031018 -0.000458 11 C 0.014612 -0.023643 -0.218254 -0.031018 6.098478 0.394744 12 H -0.002204 -0.003561 -0.005638 -0.000458 0.394744 0.359597 13 H -0.002327 0.001198 -0.027820 -0.005411 0.397172 0.013912 14 H -0.001705 0.000918 -0.026037 -0.008678 0.412119 -0.007708 15 C -0.015592 0.068814 -0.014291 -0.037955 -0.006383 0.002671 16 H -0.002043 0.006645 -0.012993 -0.000478 -0.000393 0.000796 17 H -0.004994 0.005119 -0.024714 -0.001903 -0.007373 -0.000384 18 H -0.000694 0.006321 0.024604 -0.003103 -0.002367 -0.000125 19 O -0.004614 0.001462 -0.016205 -0.027648 -0.002265 0.001447 20 O 0.001081 -0.009008 0.004407 0.007501 0.001460 0.000106 21 H 0.000720 0.000924 -0.002042 -0.001424 -0.000391 -0.000027 13 14 15 16 17 18 1 H 0.000182 0.000036 0.002769 -0.003785 0.001230 0.000437 2 C 0.001158 0.000684 -0.075793 -0.020959 0.014728 -0.049042 3 H 0.000092 -0.000015 -0.026522 -0.003496 0.002096 -0.009574 4 H 0.000085 0.000079 -0.052126 0.000211 -0.006610 -0.010333 5 C -0.003515 -0.001116 -0.666036 0.014735 -0.133034 -0.148905 6 C -0.001627 -0.001009 -0.033123 -0.006924 -0.067337 0.028339 7 H -0.002327 -0.001705 -0.015592 -0.002043 -0.004994 -0.000694 8 H 0.001198 0.000918 0.068814 0.006645 0.005119 0.006321 9 C -0.027820 -0.026037 -0.014291 -0.012993 -0.024714 0.024604 10 H -0.005411 -0.008678 -0.037955 -0.000478 -0.001903 -0.003103 11 C 0.397172 0.412119 -0.006383 -0.000393 -0.007373 -0.002367 12 H 0.013912 -0.007708 0.002671 0.000796 -0.000384 -0.000125 13 H 0.342676 -0.000827 0.000349 0.000135 -0.000237 0.000026 14 H -0.000827 0.349718 0.000422 -0.000186 0.000471 -0.000195 15 C 0.000349 0.000422 6.785070 0.435178 0.476866 0.443062 16 H 0.000135 -0.000186 0.435178 0.367705 0.004430 -0.008992 17 H -0.000237 0.000471 0.476866 0.004430 0.460269 -0.037110 18 H 0.000026 -0.000195 0.443062 -0.008992 -0.037110 0.443894 19 O 0.000462 -0.000660 0.112084 0.002099 0.036362 -0.001452 20 O -0.000058 0.000163 -0.017756 -0.001171 -0.004797 0.010907 21 H 0.000011 -0.000117 0.025469 -0.000421 0.004156 0.010514 19 20 21 1 H 0.016678 -0.003354 -0.000191 2 C 0.059264 0.074938 -0.020962 3 H -0.002579 0.008274 -0.001879 4 H 0.001688 -0.000792 -0.000838 5 C -0.408572 -0.225934 -0.005044 6 C 0.078463 -0.004903 0.012779 7 H -0.004614 0.001081 0.000720 8 H 0.001462 -0.009008 0.000924 9 C -0.016205 0.004407 -0.002042 10 H -0.027648 0.007501 -0.001424 11 C -0.002265 0.001460 -0.000391 12 H 0.001447 0.000106 -0.000027 13 H 0.000462 -0.000058 0.000011 14 H -0.000660 0.000163 -0.000117 15 C 0.112084 -0.017756 0.025469 16 H 0.002099 -0.001171 -0.000421 17 H 0.036362 -0.004797 0.004156 18 H -0.001452 0.010907 0.010514 19 O 8.908398 -0.176048 0.016128 20 O -0.176048 8.504357 0.178381 21 H 0.016128 0.178381 0.620439 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002053 -0.004994 -0.002616 0.002084 0.006183 -0.003500 2 C -0.004994 0.010359 0.000578 0.002422 -0.001324 0.001283 3 H -0.002616 0.000578 0.000925 0.001364 -0.001169 0.000276 4 H 0.002084 0.002422 0.001364 -0.007088 -0.001773 0.003200 5 C 0.006183 -0.001324 -0.001169 -0.001773 0.016442 -0.002439 6 C -0.003500 0.001283 0.000276 0.003200 -0.002439 -0.052969 7 H -0.003024 -0.001330 0.000841 0.000813 -0.006053 0.018375 8 H 0.003963 -0.000953 -0.000213 -0.000835 -0.002082 0.015526 9 C 0.000047 -0.006082 -0.001664 0.000259 -0.001359 -0.054142 10 H 0.000063 -0.000987 -0.000198 0.000024 0.006470 0.007580 11 C 0.000396 0.000969 0.000298 -0.000333 0.002034 0.025329 12 H 0.000027 -0.000015 -0.000023 -0.000025 0.000386 0.004470 13 H 0.000065 0.000071 0.000021 -0.000023 0.000848 0.002195 14 H -0.000002 0.000039 0.000013 -0.000011 -0.000792 0.001440 15 C -0.000925 0.001557 0.000768 0.000419 -0.006462 0.006981 16 H 0.000256 0.001346 0.000492 -0.000548 -0.002279 0.000666 17 H -0.000486 0.000646 0.000530 -0.000489 0.001910 0.004909 18 H 0.001105 -0.004007 -0.001148 0.000518 0.001378 -0.009274 19 O -0.000464 0.000605 0.000335 -0.000365 -0.002995 0.001689 20 O -0.000709 -0.000098 0.000029 0.000355 0.000923 0.000621 21 H 0.000039 -0.000114 -0.000020 0.000072 -0.000036 -0.000274 7 8 9 10 11 12 1 H -0.003024 0.003963 0.000047 0.000063 0.000396 0.000027 2 C -0.001330 -0.000953 -0.006082 -0.000987 0.000969 -0.000015 3 H 0.000841 -0.000213 -0.001664 -0.000198 0.000298 -0.000023 4 H 0.000813 -0.000835 0.000259 0.000024 -0.000333 -0.000025 5 C -0.006053 -0.002082 -0.001359 0.006470 0.002034 0.000386 6 C 0.018375 0.015526 -0.054142 0.007580 0.025329 0.004470 7 H 0.030640 -0.004019 -0.038939 0.002124 0.003637 0.001038 8 H -0.004019 0.031896 0.026406 0.001521 0.000726 0.000980 9 C -0.038939 0.026406 1.320959 -0.066827 -0.083805 -0.014763 10 H 0.002124 0.001521 -0.066827 -0.076570 0.009576 0.000119 11 C 0.003637 0.000726 -0.083805 0.009576 -0.038808 0.003807 12 H 0.001038 0.000980 -0.014763 0.000119 0.003807 0.008238 13 H -0.000952 -0.000583 -0.010833 0.001130 0.019953 -0.000577 14 H 0.000581 -0.000350 0.000958 -0.000830 0.001398 0.002795 15 C 0.003521 0.000731 -0.009975 -0.003756 -0.000532 -0.000274 16 H 0.000073 -0.000261 -0.000595 0.000033 -0.000454 -0.000096 17 H 0.001751 -0.000428 -0.013414 -0.001516 0.000694 0.000018 18 H -0.002375 0.000536 0.015475 0.000318 -0.000819 0.000022 19 O 0.001365 -0.000931 -0.005392 0.001873 -0.000379 -0.000010 20 O 0.000240 0.000123 -0.000423 -0.000547 -0.000112 -0.000026 21 H -0.000065 0.000073 0.000186 -0.000021 0.000048 0.000006 13 14 15 16 17 18 1 H 0.000065 -0.000002 -0.000925 0.000256 -0.000486 0.001105 2 C 0.000071 0.000039 0.001557 0.001346 0.000646 -0.004007 3 H 0.000021 0.000013 0.000768 0.000492 0.000530 -0.001148 4 H -0.000023 -0.000011 0.000419 -0.000548 -0.000489 0.000518 5 C 0.000848 -0.000792 -0.006462 -0.002279 0.001910 0.001378 6 C 0.002195 0.001440 0.006981 0.000666 0.004909 -0.009274 7 H -0.000952 0.000581 0.003521 0.000073 0.001751 -0.002375 8 H -0.000583 -0.000350 0.000731 -0.000261 -0.000428 0.000536 9 C -0.010833 0.000958 -0.009975 -0.000595 -0.013414 0.015475 10 H 0.001130 -0.000830 -0.003756 0.000033 -0.001516 0.000318 11 C 0.019953 0.001398 -0.000532 -0.000454 0.000694 -0.000819 12 H -0.000577 0.002795 -0.000274 -0.000096 0.000018 0.000022 13 H 0.036289 -0.004124 -0.000392 0.000055 -0.000450 0.000069 14 H -0.004124 0.006464 0.000591 -0.000097 0.000554 -0.000111 15 C -0.000392 0.000591 0.033826 0.002178 0.002746 -0.011400 16 H 0.000055 -0.000097 0.002178 -0.000811 0.000268 -0.002680 17 H -0.000450 0.000554 0.002746 0.000268 -0.001445 -0.006184 18 H 0.000069 -0.000111 -0.011400 -0.002680 -0.006184 0.021365 19 O -0.000196 0.000071 -0.000569 -0.000210 -0.000956 0.000711 20 O -0.000024 0.000032 0.000164 0.000093 0.000554 -0.001159 21 H 0.000012 -0.000012 -0.000159 0.000027 -0.000124 0.000254 19 20 21 1 H -0.000464 -0.000709 0.000039 2 C 0.000605 -0.000098 -0.000114 3 H 0.000335 0.000029 -0.000020 4 H -0.000365 0.000355 0.000072 5 C -0.002995 0.000923 -0.000036 6 C 0.001689 0.000621 -0.000274 7 H 0.001365 0.000240 -0.000065 8 H -0.000931 0.000123 0.000073 9 C -0.005392 -0.000423 0.000186 10 H 0.001873 -0.000547 -0.000021 11 C -0.000379 -0.000112 0.000048 12 H -0.000010 -0.000026 0.000006 13 H -0.000196 -0.000024 0.000012 14 H 0.000071 0.000032 -0.000012 15 C -0.000569 0.000164 -0.000159 16 H -0.000210 0.000093 0.000027 17 H -0.000956 0.000554 -0.000124 18 H 0.000711 -0.001159 0.000254 19 O 0.001526 -0.000234 0.000362 20 O -0.000234 0.001082 -0.000229 21 H 0.000362 -0.000229 -0.000038 Mulliken charges and spin densities: 1 2 1 H 0.224725 -0.000439 2 C -1.539814 -0.000029 3 H 0.253817 -0.000582 4 H 0.305699 0.000041 5 C 2.299537 0.007812 6 C -0.395510 -0.028058 7 H 0.238637 0.008239 8 H 0.373468 0.071826 9 C -0.605060 1.056079 10 H 0.403786 -0.120420 11 C -1.020842 -0.056379 12 H 0.262696 0.006096 13 H 0.284364 0.042553 14 H 0.283642 0.008607 15 C -1.407177 0.019039 16 H 0.229906 -0.002543 17 H 0.282767 -0.010914 18 H 0.303788 0.002594 19 O -0.594492 -0.004163 20 O -0.347754 0.000656 21 H 0.163816 -0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.755573 -0.001009 5 C 2.299537 0.007812 6 C 0.216596 0.052006 9 C -0.201274 0.935659 11 C -0.190140 0.000876 15 C -0.590715 0.008176 19 O -0.594492 -0.004163 20 O -0.183937 0.000643 Electronic spatial extent (au): = 1238.2639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8611 Y= 0.4128 Z= 1.4551 Tot= 1.7404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9890 YY= -47.7797 ZZ= -51.9077 XY= 0.8803 XZ= -3.4186 YZ= -2.7944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4302 YY= 2.7791 ZZ= -1.3489 XY= 0.8803 XZ= -3.4186 YZ= -2.7944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5255 YYY= -16.6358 ZZZ= -5.0738 XYY= -9.4448 XXY= -6.2212 XXZ= 5.4071 XZZ= -4.6983 YZZ= -1.4115 YYZ= 5.6931 XYZ= 5.4169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.8915 YYYY= -292.9233 ZZZZ= -240.0414 XXXY= 15.3184 XXXZ= -12.8840 YYYX= 35.7301 YYYZ= -3.0001 ZZZX= 0.4711 ZZZY= -0.1149 XXYY= -218.7624 XXZZ= -222.5693 YYZZ= -92.4818 XXYZ= -11.9018 YYXZ= -5.0045 ZZXY= 5.4285 N-N= 4.103008295999D+02 E-N=-1.723219011702D+03 KE= 3.844609136853D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01364 -0.00487 -0.00455 2 C(13) -0.00131 -1.46754 -0.52365 -0.48952 3 H(1) 0.00008 0.36643 0.13075 0.12223 4 H(1) -0.00003 -0.13850 -0.04942 -0.04620 5 C(13) 0.01086 12.21159 4.35740 4.07335 6 C(13) -0.02652 -29.81397 -10.63837 -9.94487 7 H(1) 0.00748 33.45267 11.93675 11.15861 8 H(1) 0.02621 117.14095 41.79880 39.07401 9 C(13) 0.04395 49.40756 17.62984 16.48059 10 H(1) -0.01262 -56.39239 -20.12221 -18.81048 11 C(13) -0.02666 -29.97066 -10.69428 -9.99714 12 H(1) 0.01172 52.37634 18.68918 17.47087 13 H(1) 0.02858 127.73933 45.58057 42.60925 14 H(1) 0.00341 15.23721 5.43701 5.08259 15 C(13) 0.00200 2.24442 0.80087 0.74866 16 H(1) -0.00006 -0.25449 -0.09081 -0.08489 17 H(1) 0.00064 2.85848 1.01998 0.95349 18 H(1) 0.00008 0.37605 0.13418 0.12544 19 O(17) 0.00003 -0.02021 -0.00721 -0.00674 20 O(17) 0.00014 -0.08671 -0.03094 -0.02892 21 H(1) -0.00002 -0.07562 -0.02698 -0.02522 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002462 -0.001098 -0.001364 2 Atom 0.002294 -0.001880 -0.000414 3 Atom 0.000955 0.000886 -0.001841 4 Atom 0.002188 -0.001036 -0.001152 5 Atom 0.023204 -0.010995 -0.012208 6 Atom -0.000482 -0.001995 0.002477 7 Atom -0.006390 0.014782 -0.008393 8 Atom -0.002204 -0.001429 0.003634 9 Atom -0.542969 -0.495002 1.037971 10 Atom -0.058168 0.057750 0.000418 11 Atom 0.012570 -0.013210 0.000640 12 Atom 0.008568 0.000072 -0.008639 13 Atom 0.010353 -0.008785 -0.001569 14 Atom 0.015144 -0.007691 -0.007453 15 Atom 0.006260 -0.001491 -0.004769 16 Atom 0.000893 -0.000339 -0.000554 17 Atom 0.007356 -0.007437 0.000081 18 Atom 0.003449 -0.002376 -0.001073 19 Atom 0.006117 -0.003028 -0.003089 20 Atom 0.006462 -0.003058 -0.003405 21 Atom 0.002584 -0.000976 -0.001609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002682 0.001217 -0.000921 2 Atom -0.002450 0.001297 -0.000453 3 Atom -0.002886 -0.000065 -0.000075 4 Atom -0.001434 0.000076 -0.000182 5 Atom -0.001990 -0.002120 -0.001171 6 Atom -0.012364 0.009940 -0.005789 7 Atom -0.008039 -0.000094 -0.003258 8 Atom -0.008203 0.006486 -0.008522 9 Atom -0.029829 -0.160321 0.308747 10 Atom 0.043216 -0.012970 -0.000422 11 Atom 0.005117 -0.006495 0.001328 12 Atom 0.012021 0.003369 0.001260 13 Atom 0.003630 -0.008780 -0.002090 14 Atom -0.005964 0.004117 0.000103 15 Atom -0.009564 -0.001662 -0.003401 16 Atom -0.003846 -0.004092 0.003500 17 Atom -0.001268 -0.011458 -0.001482 18 Atom -0.000804 -0.002787 -0.000100 19 Atom 0.002013 0.002029 -0.001869 20 Atom 0.002066 0.000529 0.000158 21 Atom 0.001725 -0.000287 -0.000227 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.387 -0.495 -0.463 0.4034 0.8781 0.2571 1 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 -0.3455 -0.1140 0.9315 Bcc 0.0043 2.296 0.819 0.766 0.8473 -0.4646 0.2574 Baa -0.0030 -0.405 -0.145 -0.135 0.4296 0.9012 -0.0572 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2521 0.1805 0.9507 Bcc 0.0039 0.518 0.185 0.173 0.8671 -0.3940 0.3047 Baa -0.0020 -1.078 -0.385 -0.360 0.6151 0.6232 0.4830 3 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.3402 -0.3429 0.8756 Bcc 0.0038 2.031 0.725 0.678 0.7113 -0.7029 0.0011 Baa -0.0016 -0.867 -0.309 -0.289 0.3317 0.8972 0.2915 4 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 -0.1351 -0.2606 0.9559 Bcc 0.0027 1.461 0.521 0.487 0.9337 -0.3565 0.0348 Baa -0.0131 -1.764 -0.629 -0.588 0.0783 0.5320 0.8431 5 C(13) Bbb -0.0103 -1.381 -0.493 -0.461 0.0164 0.8449 -0.5346 Bcc 0.0234 3.145 1.122 1.049 0.9968 -0.0557 -0.0575 Baa -0.0142 -1.905 -0.680 -0.636 0.7352 0.6428 -0.2151 6 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 -0.2511 0.5531 0.7944 Bcc 0.0189 2.536 0.905 0.846 0.6296 -0.5300 0.5681 Baa -0.0101 -5.366 -1.915 -1.790 0.6967 0.3103 0.6467 7 H(1) Bbb -0.0078 -4.156 -1.483 -1.386 -0.6458 -0.1212 0.7538 Bcc 0.0178 9.522 3.398 3.176 -0.3123 0.9429 -0.1160 Baa -0.0102 -5.458 -1.947 -1.821 0.6364 0.7534 0.1654 8 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.5910 0.3385 0.7322 Bcc 0.0158 8.415 3.003 2.807 0.4956 -0.5637 0.6607 Baa -0.5593 -75.059 -26.783 -25.037 0.9606 -0.2385 0.1425 9 C(13) Bbb -0.5545 -74.411 -26.552 -24.821 0.2600 0.9525 -0.1585 Bcc 1.1139 149.470 53.335 49.858 -0.0979 0.1893 0.9770 Baa -0.0745 -39.744 -14.182 -13.257 0.9383 -0.3061 0.1607 10 H(1) Bbb 0.0021 1.130 0.403 0.377 -0.1327 0.1105 0.9850 Bcc 0.0724 38.614 13.778 12.880 0.3193 0.9456 -0.0631 Baa -0.0146 -1.965 -0.701 -0.656 -0.2227 0.9585 -0.1779 11 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.3334 0.2463 0.9101 Bcc 0.0160 2.150 0.767 0.717 0.9161 0.1434 -0.3744 Baa -0.0097 -5.194 -1.853 -1.733 -0.4163 0.4058 0.8137 12 H(1) Bbb -0.0078 -4.160 -1.485 -1.388 -0.4091 0.7156 -0.5662 Bcc 0.0175 9.354 3.338 3.120 0.8120 0.5686 0.1319 Baa -0.0095 -5.072 -1.810 -1.692 -0.1279 0.9848 0.1178 13 H(1) Bbb -0.0062 -3.315 -1.183 -1.106 0.4753 -0.0434 0.8788 Bcc 0.0157 8.387 2.993 2.798 0.8705 0.1684 -0.4625 Baa -0.0098 -5.238 -1.869 -1.747 0.2787 0.8072 -0.5204 14 H(1) Bbb -0.0074 -3.965 -1.415 -1.323 -0.0093 0.5441 0.8390 Bcc 0.0172 9.203 3.284 3.070 0.9603 -0.2290 0.1591 Baa -0.0104 -1.399 -0.499 -0.467 0.4550 0.6978 0.5533 15 C(13) Bbb -0.0023 -0.308 -0.110 -0.103 -0.3332 -0.4427 0.8324 Bcc 0.0127 1.707 0.609 0.569 0.8258 -0.5632 0.0311 Baa -0.0041 -2.172 -0.775 -0.725 0.4059 -0.3667 0.8371 16 H(1) Bbb -0.0036 -1.930 -0.689 -0.644 0.6555 0.7551 0.0129 Bcc 0.0077 4.103 1.464 1.369 0.6368 -0.5435 -0.5469 Baa -0.0099 -5.262 -1.878 -1.755 0.4636 0.6257 0.6274 17 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 -0.3652 0.7801 -0.5081 Bcc 0.0157 8.399 2.997 2.802 0.8073 -0.0064 -0.5901 Baa -0.0029 -1.524 -0.544 -0.508 0.3554 0.7199 0.5962 18 H(1) Bbb -0.0020 -1.060 -0.378 -0.354 -0.2482 0.6876 -0.6823 Bcc 0.0048 2.583 0.922 0.862 0.9012 -0.0945 -0.4230 Baa -0.0056 0.407 0.145 0.136 -0.2365 0.6819 0.6922 19 O(17) Bbb -0.0012 0.086 0.031 0.029 -0.0013 0.7122 -0.7020 Bcc 0.0068 -0.493 -0.176 -0.164 0.9716 0.1669 0.1676 Baa -0.0035 0.254 0.091 0.085 -0.1491 0.8494 -0.5062 20 O(17) Bbb -0.0034 0.246 0.088 0.082 -0.1481 0.4870 0.8608 Bcc 0.0069 -0.501 -0.179 -0.167 0.9777 0.2033 0.0532 Baa -0.0018 -0.938 -0.335 -0.313 -0.2495 0.7333 0.6325 21 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 0.2900 -0.5665 0.7713 Bcc 0.0033 1.765 0.630 0.589 0.9239 0.3759 -0.0713 --------------------------------------------------------------------------------- 1\1\GINC-NODE369\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M001\\0,2\H,-1.3715621 363,1.5516307042,-1.5869980909\C,-1.438367611,1.4967782524,-0.50071192 79\H,-1.1165067836,2.4508372129,-0.0822194499\H,-2.4783024263,1.333681 7829,-0.2247924289\C,-0.5616062337,0.3694402692,0.028232325\C,0.884234 9072,0.5478406319,-0.4534824096\H,1.2199951791,1.5367815004,-0.1254949 275\H,0.8600357431,0.5940147271,-1.5526652551\C,1.850320238,-0.4885178 092,-0.004676266\H,1.5059634443,-1.5104134251,0.0787022705\C,3.3083849 993,-0.2140295125,-0.0225793607\H,3.5393286662,0.7495361089,0.44109056 03\H,3.7003422499,-0.1620287886,-1.0483804869\H,3.8739625398,-0.986862 8254,0.4965754139\C,-0.6376391914,0.2745097756,1.5469804114\H,-0.23512 05399,1.1832948234,1.9946722863\H,-0.0518437902,-0.5693643433,1.910987 7843\H,-1.6698630713,0.1656042812,1.8764317386\O,-0.9417989863,-0.8762 582083,-0.5832135928\O,-2.2890493408,-1.1904798725,-0.2463719844\H,-2. 1659318559,-1.9006082851,0.3905703905\\Version=EM64L-G09RevD.01\State= 2-A\HF=-386.794652\S2=0.754739\S2-1=0.\S2A=0.750017\RMSD=3.339e-09\RMS F=5.349e-06\Dipole=0.3359751,0.1700035,0.5719068\Quadrupole=-1.0416202 ,2.0146776,-0.9730574,0.6284116,-2.5476653,-2.1157825\PG=C01 [X(C6H13O 2)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 4 days 5 hours 14 minutes 45.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 16:03:03 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-p01-avtz.chk" ---- M001 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.3715621363,1.5516307042,-1.5869980909 C,0,-1.438367611,1.4967782524,-0.5007119279 H,0,-1.1165067836,2.4508372129,-0.0822194499 H,0,-2.4783024263,1.3336817829,-0.2247924289 C,0,-0.5616062337,0.3694402692,0.028232325 C,0,0.8842349072,0.5478406319,-0.4534824096 H,0,1.2199951791,1.5367815004,-0.1254949275 H,0,0.8600357431,0.5940147271,-1.5526652551 C,0,1.850320238,-0.4885178092,-0.004676266 H,0,1.5059634443,-1.5104134251,0.0787022705 C,0,3.3083849993,-0.2140295125,-0.0225793607 H,0,3.5393286662,0.7495361089,0.4410905603 H,0,3.7003422499,-0.1620287886,-1.0483804869 H,0,3.8739625398,-0.9868628254,0.4965754139 C,0,-0.6376391914,0.2745097756,1.5469804114 H,0,-0.2351205399,1.1832948234,1.9946722863 H,0,-0.0518437902,-0.5693643433,1.9109877843 H,0,-1.6698630713,0.1656042812,1.8764317386 O,0,-0.9417989863,-0.8762582083,-0.5832135928 O,0,-2.2890493408,-1.1904798725,-0.2463719844 H,0,-2.1659318559,-1.9006082851,0.3905703905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.523 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5344 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5236 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4388 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4862 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4838 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.094 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0994 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6902 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5955 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3765 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4156 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.148 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5579 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.3268 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.3214 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.9476 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.5438 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.4882 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.8842 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4573 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3226 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.89 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.5525 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8834 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1939 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.3699 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.4062 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.2473 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4243 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7378 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.913 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.1737 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2571 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.0458 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.8163 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.7537 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.7995 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.0514 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0066 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.3297 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9111 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.4481 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.5292 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.9287 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.7898 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.4973 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.9021 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.8164 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.7019 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.8986 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 63.3829 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.6095 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.5011 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.9037 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -67.6622 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.2273 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 55.632 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 173.6537 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 60.5431 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -63.0521 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.9295 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.8103 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.304 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 59.7811 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -59.4791 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.0146 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 173.3256 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.0653 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.4409 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -61.9654 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.2804 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.5719 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 35.8597 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -160.2509 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 157.8746 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -38.236 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -86.2244 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 77.665 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 48.3228 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -70.2701 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 169.6942 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -147.9278 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 93.4793 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -26.5564 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -106.1533 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 -1.371562 1.551631 -1.586998 2 6 0 -1.438368 1.496778 -0.500712 3 1 0 -1.116507 2.450837 -0.082219 4 1 0 -2.478302 1.333682 -0.224792 5 6 0 -0.561606 0.369440 0.028232 6 6 0 0.884235 0.547841 -0.453482 7 1 0 1.219995 1.536782 -0.125495 8 1 0 0.860036 0.594015 -1.552665 9 6 0 1.850320 -0.488518 -0.004676 10 1 0 1.505963 -1.510413 0.078702 11 6 0 3.308385 -0.214030 -0.022579 12 1 0 3.539329 0.749536 0.441091 13 1 0 3.700342 -0.162029 -1.048380 14 1 0 3.873963 -0.986863 0.496575 15 6 0 -0.637639 0.274510 1.546980 16 1 0 -0.235121 1.183295 1.994672 17 1 0 -0.051844 -0.569364 1.910988 18 1 0 -1.669863 0.165604 1.876432 19 8 0 -0.941799 -0.876258 -0.583214 20 8 0 -2.289049 -1.190480 -0.246372 21 1 0 -2.165932 -1.900608 0.390570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089720 0.000000 3 H 1.771436 1.090394 0.000000 4 H 1.768610 1.088208 1.767159 0.000000 5 C 2.159299 1.522952 2.156925 2.160442 0.000000 6 C 2.716813 2.509421 2.786072 3.460708 1.534383 7 H 2.975295 2.685010 2.509305 3.705201 2.135514 8 H 2.428628 2.684073 3.084918 3.668086 2.137928 9 C 4.128738 3.873360 4.177066 4.701684 2.560188 10 H 4.520047 4.248295 4.753394 4.904627 2.794860 11 C 5.240884 5.068248 5.165727 5.993501 3.914058 12 H 5.373393 5.120822 4.984484 6.082476 4.139154 13 H 5.380609 5.427515 5.564402 6.410234 4.427839 14 H 6.188761 5.948437 6.087493 6.801218 4.661885 15 C 3.462875 2.515581 2.760436 2.765694 1.523610 16 H 3.775650 2.788013 2.587853 3.159194 2.153100 17 H 4.298393 3.465211 3.772002 3.751112 2.164712 18 H 3.742379 2.734305 3.060197 2.536360 2.164630 19 O 2.662128 2.425838 3.369137 2.715353 1.438811 20 O 3.187198 2.830142 3.828968 2.531338 2.343676 21 H 4.057062 3.586916 4.501100 3.307095 2.803261 6 7 8 9 10 6 C 0.000000 7 H 1.094676 0.000000 8 H 1.100418 1.747912 0.000000 9 C 1.486199 2.124557 2.132794 0.000000 10 H 2.214989 3.067388 2.739927 1.081575 0.000000 11 C 2.577329 2.727142 2.998085 1.483785 2.222519 12 H 2.808997 2.513977 3.343331 2.141083 3.061580 13 H 2.964503 3.144805 2.982155 2.149068 2.811362 14 H 3.492334 3.714740 3.972696 2.143532 2.460923 15 C 2.528371 2.800234 3.457299 3.029817 3.152273 16 H 2.765903 2.595655 3.759019 3.337876 3.736091 17 H 2.777609 3.193851 3.765882 2.700839 2.582558 18 H 3.478221 3.773476 4.282830 4.044519 4.015811 19 O 2.319329 3.271945 2.519553 2.877669 2.613776 20 O 3.624139 4.445892 3.848059 4.205419 3.822323 21 H 4.001355 4.852471 4.376733 4.275570 3.705716 11 12 13 14 15 11 C 0.000000 12 H 1.093976 0.000000 13 H 1.099365 1.753682 0.000000 14 H 1.089344 1.769220 1.759939 0.000000 15 C 4.274728 4.346919 5.073908 4.800933 0.000000 16 H 4.310250 4.104660 5.153439 4.882463 1.090110 17 H 3.893081 4.098367 4.796111 4.193665 1.089854 18 H 5.341659 5.434782 6.123804 5.828052 1.088983 19 O 4.337848 4.875747 4.719744 4.936571 2.440186 20 O 5.686371 6.181121 6.129742 6.210970 2.844198 21 H 5.743116 6.290931 6.285412 6.109541 2.898983 16 17 18 19 20 16 H 0.000000 17 H 1.764202 0.000000 18 H 1.762998 1.777459 0.000000 19 O 3.374411 2.665942 2.768648 0.000000 20 O 3.856904 3.169397 2.593964 1.423826 0.000000 21 H 3.976384 2.924594 2.592895 1.869773 0.961840 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 -1.379932 1.575761 -1.553186 2 6 0 -1.441866 1.507265 -0.467386 3 1 0 -1.117003 2.455607 -0.038351 4 1 0 -2.480724 1.341840 -0.188812 5 6 0 -0.564016 0.372371 0.043281 6 6 0 0.879827 0.555252 -0.442726 7 1 0 1.218219 1.539601 -0.103812 8 1 0 0.850689 0.615333 -1.541117 9 6 0 1.846741 -0.487755 -0.011449 10 1 0 1.501585 -1.510243 0.060589 11 6 0 3.305027 -0.214666 -0.032529 12 1 0 3.539189 0.742711 0.442214 13 1 0 3.692380 -0.150143 -1.059367 14 1 0 3.872062 -0.994617 0.474244 15 6 0 -0.633259 0.258348 1.561040 16 1 0 -0.227659 1.160962 2.018332 17 1 0 -0.046793 -0.590701 1.911690 18 1 0 -1.664101 0.146425 1.893790 19 8 0 -0.948424 -0.865085 -0.582106 20 8 0 -2.294493 -1.182054 -0.243123 21 1 0 -2.169305 -1.900307 0.384234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3298639 1.1629904 1.0756318 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 410.3136265066 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 = 410.3008295999 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p01-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 = 0.7547 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) = -386.794652008 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.13986029D+03 **** Warning!!: The largest beta MO coefficient is 0.12961144D+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= 6.72D+01 9.55D-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= 6.60D+00 2.25D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 4.04D-01 7.53D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 8.43D-03 9.06D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 9.21D-05 6.77D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 7.15D-07 6.08D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 5.97D-09 5.53D-06. 39 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.05D-11 4.12D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.69D-13 3.32D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 6.04D-15 5.50D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 2.71D-15 6.80D-09. 2 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 1.38D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 66 vectors. Isotropic polarizability for W= 0.000000 86.19 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 -- -19.30517 -19.30474 -10.34752 -10.28890 -10.28765 Alpha occ. eigenvalues -- -10.27810 -10.27399 -10.26953 -1.23000 -1.01886 Alpha occ. eigenvalues -- -0.90177 -0.86319 -0.79338 -0.78976 -0.68519 Alpha occ. eigenvalues -- -0.65882 -0.60494 -0.57536 -0.56167 -0.53365 Alpha occ. eigenvalues -- -0.51935 -0.51039 -0.49360 -0.48048 -0.47084 Alpha occ. eigenvalues -- -0.46421 -0.45470 -0.44125 -0.42824 -0.40991 Alpha occ. eigenvalues -- -0.37898 -0.35117 -0.26571 Alpha virt. eigenvalues -- 0.02900 0.03336 0.03617 0.04121 0.05134 Alpha virt. eigenvalues -- 0.05287 0.05524 0.05961 0.06398 0.07435 Alpha virt. eigenvalues -- 0.07648 0.08225 0.08307 0.10277 0.10864 Alpha virt. eigenvalues -- 0.11202 0.11309 0.11961 0.12380 0.12445 Alpha virt. eigenvalues -- 0.12988 0.13386 0.13939 0.14095 0.14605 Alpha virt. eigenvalues -- 0.15031 0.15654 0.16051 0.16505 0.16747 Alpha virt. eigenvalues -- 0.17333 0.17718 0.18469 0.18634 0.19133 Alpha virt. eigenvalues -- 0.20339 0.20799 0.21442 0.22133 0.22373 Alpha virt. eigenvalues -- 0.22449 0.23698 0.23933 0.24256 0.24717 Alpha virt. eigenvalues -- 0.25037 0.25318 0.26241 0.26946 0.27816 Alpha virt. eigenvalues -- 0.28099 0.28765 0.29453 0.29570 0.30172 Alpha virt. eigenvalues -- 0.30496 0.30928 0.31534 0.32120 0.32537 Alpha virt. eigenvalues -- 0.33384 0.33903 0.34574 0.35009 0.35289 Alpha virt. eigenvalues -- 0.35614 0.36015 0.36194 0.37005 0.37113 Alpha virt. eigenvalues -- 0.37512 0.37688 0.38230 0.38300 0.38999 Alpha virt. eigenvalues -- 0.39109 0.39624 0.40252 0.41098 0.41136 Alpha virt. eigenvalues -- 0.41349 0.42243 0.42592 0.42747 0.43477 Alpha virt. eigenvalues -- 0.43593 0.44094 0.44827 0.45304 0.45930 Alpha virt. eigenvalues -- 0.46561 0.46957 0.47482 0.47718 0.47953 Alpha virt. eigenvalues -- 0.48372 0.48434 0.48718 0.49286 0.49855 Alpha virt. eigenvalues -- 0.50412 0.51203 0.51547 0.51737 0.52848 Alpha virt. eigenvalues -- 0.52878 0.53485 0.53630 0.54570 0.54806 Alpha virt. eigenvalues -- 0.56184 0.56812 0.57046 0.57366 0.57855 Alpha virt. eigenvalues -- 0.58547 0.59198 0.59639 0.60192 0.60902 Alpha virt. eigenvalues -- 0.61496 0.62496 0.62948 0.63558 0.64073 Alpha virt. eigenvalues -- 0.65269 0.66461 0.67609 0.68011 0.68155 Alpha virt. eigenvalues -- 0.69019 0.69996 0.70274 0.70820 0.71113 Alpha virt. eigenvalues -- 0.72550 0.73456 0.74410 0.74559 0.75677 Alpha virt. eigenvalues -- 0.76124 0.76369 0.77343 0.77643 0.78356 Alpha virt. eigenvalues -- 0.78781 0.79596 0.80062 0.80541 0.81484 Alpha virt. eigenvalues -- 0.82086 0.82756 0.83210 0.84458 0.84579 Alpha virt. eigenvalues -- 0.84863 0.85918 0.86183 0.87345 0.87975 Alpha virt. eigenvalues -- 0.88347 0.88574 0.89277 0.89775 0.89998 Alpha virt. eigenvalues -- 0.90777 0.91580 0.91647 0.92321 0.93112 Alpha virt. eigenvalues -- 0.93384 0.94252 0.94842 0.95472 0.95988 Alpha virt. eigenvalues -- 0.96181 0.96748 0.97906 0.98794 0.98934 Alpha virt. eigenvalues -- 1.00214 1.01291 1.01622 1.01979 1.02560 Alpha virt. eigenvalues -- 1.03019 1.03336 1.04404 1.04679 1.05155 Alpha virt. eigenvalues -- 1.05894 1.06386 1.07219 1.07795 1.08118 Alpha virt. eigenvalues -- 1.08521 1.09769 1.10376 1.10436 1.11002 Alpha virt. eigenvalues -- 1.11974 1.12847 1.13351 1.14329 1.15046 Alpha virt. eigenvalues -- 1.16129 1.17005 1.17636 1.18112 1.18605 Alpha virt. eigenvalues -- 1.19203 1.19664 1.20530 1.20741 1.21073 Alpha virt. eigenvalues -- 1.22572 1.23050 1.23388 1.24048 1.24534 Alpha virt. eigenvalues -- 1.26265 1.27119 1.28171 1.28449 1.29828 Alpha virt. eigenvalues -- 1.30569 1.31704 1.31830 1.33157 1.33568 Alpha virt. eigenvalues -- 1.34267 1.34736 1.36689 1.37228 1.37955 Alpha virt. eigenvalues -- 1.38956 1.39348 1.39805 1.40970 1.41828 Alpha virt. eigenvalues -- 1.42209 1.42677 1.43554 1.44413 1.45210 Alpha virt. eigenvalues -- 1.45284 1.46755 1.48461 1.49098 1.49515 Alpha virt. eigenvalues -- 1.50452 1.50776 1.51501 1.52210 1.52692 Alpha virt. eigenvalues -- 1.53385 1.54060 1.54762 1.55624 1.56445 Alpha virt. eigenvalues -- 1.56759 1.57187 1.57886 1.58735 1.59758 Alpha virt. eigenvalues -- 1.60102 1.60534 1.60936 1.61695 1.62141 Alpha virt. eigenvalues -- 1.62634 1.63925 1.64379 1.65529 1.65837 Alpha virt. eigenvalues -- 1.66538 1.67094 1.67401 1.68101 1.68900 Alpha virt. eigenvalues -- 1.69441 1.70292 1.70531 1.71708 1.72589 Alpha virt. eigenvalues -- 1.73744 1.74391 1.75352 1.76409 1.77217 Alpha virt. eigenvalues -- 1.77918 1.79224 1.79950 1.80564 1.80709 Alpha virt. eigenvalues -- 1.82545 1.82874 1.83108 1.84195 1.85760 Alpha virt. eigenvalues -- 1.86605 1.86809 1.87299 1.88290 1.88957 Alpha virt. eigenvalues -- 1.90301 1.91201 1.92274 1.93202 1.94675 Alpha virt. eigenvalues -- 1.94898 1.96104 1.96762 1.97249 1.99035 Alpha virt. eigenvalues -- 2.01019 2.02060 2.03242 2.03769 2.04694 Alpha virt. eigenvalues -- 2.06158 2.07005 2.08037 2.08437 2.09220 Alpha virt. eigenvalues -- 2.09702 2.11549 2.12555 2.12962 2.14593 Alpha virt. eigenvalues -- 2.15382 2.15754 2.16901 2.17233 2.18099 Alpha virt. eigenvalues -- 2.18952 2.20505 2.22322 2.23261 2.24101 Alpha virt. eigenvalues -- 2.24902 2.26213 2.26958 2.28090 2.29516 Alpha virt. eigenvalues -- 2.29606 2.32773 2.33581 2.33671 2.34457 Alpha virt. eigenvalues -- 2.35700 2.37902 2.39594 2.40876 2.41651 Alpha virt. eigenvalues -- 2.45006 2.45544 2.46876 2.47432 2.49421 Alpha virt. eigenvalues -- 2.51909 2.53615 2.54323 2.57283 2.59150 Alpha virt. eigenvalues -- 2.62654 2.62806 2.64744 2.68674 2.70852 Alpha virt. eigenvalues -- 2.71508 2.73244 2.74637 2.75026 2.79190 Alpha virt. eigenvalues -- 2.82089 2.85540 2.91052 2.91516 2.94933 Alpha virt. eigenvalues -- 2.99125 2.99895 3.03259 3.04478 3.06417 Alpha virt. eigenvalues -- 3.07259 3.09930 3.11028 3.14228 3.15982 Alpha virt. eigenvalues -- 3.18665 3.19324 3.21061 3.23076 3.25698 Alpha virt. eigenvalues -- 3.27067 3.29204 3.31012 3.32996 3.34123 Alpha virt. eigenvalues -- 3.34400 3.35377 3.37022 3.38204 3.39654 Alpha virt. eigenvalues -- 3.41927 3.42056 3.43455 3.44391 3.45700 Alpha virt. eigenvalues -- 3.45988 3.46452 3.47298 3.49236 3.49863 Alpha virt. eigenvalues -- 3.51901 3.53580 3.55032 3.55193 3.55688 Alpha virt. eigenvalues -- 3.57223 3.58498 3.58780 3.59986 3.62155 Alpha virt. eigenvalues -- 3.62445 3.64033 3.64610 3.65907 3.66713 Alpha virt. eigenvalues -- 3.67401 3.68023 3.69066 3.69836 3.72134 Alpha virt. eigenvalues -- 3.72679 3.73299 3.74663 3.75196 3.76353 Alpha virt. eigenvalues -- 3.78364 3.79237 3.80920 3.81188 3.82265 Alpha virt. eigenvalues -- 3.83968 3.84671 3.85808 3.86756 3.87979 Alpha virt. eigenvalues -- 3.88429 3.90244 3.90979 3.92258 3.93749 Alpha virt. eigenvalues -- 3.95184 3.96183 3.97033 3.97944 4.00386 Alpha virt. eigenvalues -- 4.00659 4.02806 4.03712 4.05297 4.06368 Alpha virt. eigenvalues -- 4.07344 4.08176 4.09051 4.09812 4.11872 Alpha virt. eigenvalues -- 4.12168 4.14264 4.14731 4.16812 4.18087 Alpha virt. eigenvalues -- 4.19081 4.19790 4.21627 4.22176 4.23844 Alpha virt. eigenvalues -- 4.25060 4.25687 4.27729 4.28616 4.29471 Alpha virt. eigenvalues -- 4.31106 4.34116 4.35050 4.36976 4.38313 Alpha virt. eigenvalues -- 4.41660 4.42111 4.43559 4.45241 4.46311 Alpha virt. eigenvalues -- 4.47481 4.49422 4.51246 4.51740 4.53129 Alpha virt. eigenvalues -- 4.54975 4.55867 4.56456 4.57859 4.58907 Alpha virt. eigenvalues -- 4.60842 4.60974 4.62444 4.64348 4.65044 Alpha virt. eigenvalues -- 4.66266 4.67665 4.69229 4.70253 4.71626 Alpha virt. eigenvalues -- 4.73387 4.74556 4.77110 4.77792 4.78983 Alpha virt. eigenvalues -- 4.80172 4.80862 4.83989 4.85379 4.88512 Alpha virt. eigenvalues -- 4.88792 4.90914 4.92263 4.92328 4.94396 Alpha virt. eigenvalues -- 4.96896 4.99003 5.00592 5.03090 5.05464 Alpha virt. eigenvalues -- 5.06092 5.06485 5.08406 5.09293 5.11097 Alpha virt. eigenvalues -- 5.12046 5.14343 5.15183 5.17613 5.19323 Alpha virt. eigenvalues -- 5.20221 5.20244 5.21187 5.23526 5.24339 Alpha virt. eigenvalues -- 5.24863 5.26621 5.28095 5.29322 5.29952 Alpha virt. eigenvalues -- 5.31061 5.32493 5.34149 5.37399 5.38087 Alpha virt. eigenvalues -- 5.40360 5.41433 5.42532 5.45989 5.49283 Alpha virt. eigenvalues -- 5.52104 5.53101 5.53946 5.54763 5.58865 Alpha virt. eigenvalues -- 5.60049 5.62354 5.65307 5.67131 5.71968 Alpha virt. eigenvalues -- 5.76264 5.78899 5.82974 5.84451 5.87250 Alpha virt. eigenvalues -- 5.88361 5.91990 5.93529 5.95568 5.97867 Alpha virt. eigenvalues -- 6.00045 6.02502 6.03979 6.07388 6.08181 Alpha virt. eigenvalues -- 6.10785 6.13890 6.22922 6.31198 6.35345 Alpha virt. eigenvalues -- 6.38621 6.41825 6.46423 6.51067 6.51312 Alpha virt. eigenvalues -- 6.54485 6.60364 6.63585 6.67348 6.68334 Alpha virt. eigenvalues -- 6.71201 6.73066 6.76200 6.81024 6.86203 Alpha virt. eigenvalues -- 6.95708 6.97497 6.98472 7.03348 7.06438 Alpha virt. eigenvalues -- 7.12770 7.15741 7.22455 7.35121 7.42335 Alpha virt. eigenvalues -- 7.54193 7.65174 7.79567 7.87263 8.26684 Alpha virt. eigenvalues -- 8.44346 15.48168 15.79511 16.52446 17.10654 Alpha virt. eigenvalues -- 17.62068 17.95351 18.96942 19.73139 Beta occ. eigenvalues -- -19.30515 -19.30475 -10.34727 -10.28844 -10.27888 Beta occ. eigenvalues -- -10.27767 -10.27387 -10.26954 -1.22996 -1.01848 Beta occ. eigenvalues -- -0.89298 -0.85293 -0.79263 -0.78786 -0.67400 Beta occ. eigenvalues -- -0.64706 -0.60358 -0.57198 -0.55914 -0.52757 Beta occ. eigenvalues -- -0.51539 -0.50063 -0.48881 -0.47645 -0.47017 Beta occ. eigenvalues -- -0.46315 -0.44917 -0.43780 -0.42367 -0.40781 Beta occ. eigenvalues -- -0.37849 -0.35094 Beta virt. eigenvalues -- 0.02354 0.03205 0.03602 0.03766 0.04413 Beta virt. eigenvalues -- 0.05383 0.05484 0.05881 0.06287 0.06546 Beta virt. eigenvalues -- 0.07654 0.07928 0.08500 0.08674 0.10360 Beta virt. eigenvalues -- 0.11003 0.11399 0.11493 0.12204 0.12499 Beta virt. eigenvalues -- 0.12549 0.13293 0.13496 0.14075 0.14264 Beta virt. eigenvalues -- 0.14776 0.15218 0.15796 0.16169 0.16702 Beta virt. eigenvalues -- 0.17103 0.17474 0.17825 0.18661 0.18906 Beta virt. eigenvalues -- 0.19290 0.20458 0.20945 0.21581 0.22288 Beta virt. eigenvalues -- 0.22486 0.22652 0.23810 0.24194 0.24344 Beta virt. eigenvalues -- 0.24983 0.25269 0.25456 0.26488 0.27099 Beta virt. eigenvalues -- 0.28023 0.28212 0.28876 0.29622 0.29709 Beta virt. eigenvalues -- 0.30407 0.30814 0.31084 0.31693 0.32215 Beta virt. eigenvalues -- 0.32700 0.33463 0.33977 0.34660 0.35088 Beta virt. eigenvalues -- 0.35677 0.35820 0.36170 0.36340 0.37075 Beta virt. eigenvalues -- 0.37351 0.37720 0.38120 0.38374 0.38515 Beta virt. eigenvalues -- 0.39119 0.39292 0.39845 0.40330 0.41163 Beta virt. eigenvalues -- 0.41251 0.41749 0.42356 0.42674 0.42817 Beta virt. eigenvalues -- 0.43583 0.43707 0.44269 0.44940 0.45373 Beta virt. eigenvalues -- 0.46135 0.46673 0.47168 0.47619 0.47802 Beta virt. eigenvalues -- 0.48216 0.48540 0.48572 0.48771 0.49457 Beta virt. eigenvalues -- 0.50062 0.50489 0.51427 0.51744 0.51815 Beta virt. eigenvalues -- 0.52884 0.52964 0.53562 0.53780 0.54648 Beta virt. eigenvalues -- 0.55035 0.56239 0.56916 0.57224 0.57443 Beta virt. eigenvalues -- 0.57906 0.58558 0.59322 0.59677 0.60306 Beta virt. eigenvalues -- 0.61073 0.61497 0.62628 0.62972 0.63557 Beta virt. eigenvalues -- 0.64242 0.65263 0.66528 0.67752 0.68131 Beta virt. eigenvalues -- 0.68152 0.69198 0.70060 0.70263 0.70966 Beta virt. eigenvalues -- 0.71200 0.72713 0.73480 0.74445 0.74577 Beta virt. eigenvalues -- 0.75684 0.76340 0.76533 0.77330 0.77881 Beta virt. eigenvalues -- 0.78323 0.78863 0.79835 0.80065 0.80584 Beta virt. eigenvalues -- 0.81631 0.82219 0.82798 0.83362 0.84463 Beta virt. eigenvalues -- 0.84592 0.84972 0.85946 0.86217 0.87437 Beta virt. eigenvalues -- 0.88072 0.88482 0.88674 0.89368 0.89804 Beta virt. eigenvalues -- 0.90179 0.90859 0.91627 0.91668 0.92350 Beta virt. eigenvalues -- 0.93187 0.93406 0.94428 0.94994 0.95638 Beta virt. eigenvalues -- 0.95975 0.96226 0.96828 0.98004 0.98882 Beta virt. eigenvalues -- 0.98924 1.00237 1.01403 1.01657 1.02056 Beta virt. eigenvalues -- 1.02704 1.03141 1.03353 1.04441 1.04852 Beta virt. eigenvalues -- 1.05172 1.06016 1.06540 1.07343 1.07772 Beta virt. eigenvalues -- 1.08159 1.08533 1.09863 1.10394 1.10433 Beta virt. eigenvalues -- 1.11058 1.12090 1.12913 1.13416 1.14398 Beta virt. eigenvalues -- 1.15095 1.16222 1.17021 1.17767 1.18077 Beta virt. eigenvalues -- 1.18806 1.19158 1.19654 1.20546 1.20753 Beta virt. eigenvalues -- 1.21223 1.22597 1.23107 1.23437 1.24233 Beta virt. eigenvalues -- 1.24592 1.26276 1.27107 1.28179 1.28558 Beta virt. eigenvalues -- 1.29885 1.30597 1.31698 1.31878 1.33219 Beta virt. eigenvalues -- 1.33616 1.34331 1.34728 1.36661 1.37247 Beta virt. eigenvalues -- 1.37974 1.39050 1.39352 1.39818 1.41085 Beta virt. eigenvalues -- 1.41948 1.42363 1.42862 1.43616 1.44425 Beta virt. eigenvalues -- 1.45258 1.45442 1.46771 1.48544 1.49140 Beta virt. eigenvalues -- 1.49646 1.50564 1.50912 1.51666 1.52358 Beta virt. eigenvalues -- 1.52758 1.53539 1.54115 1.54878 1.55707 Beta virt. eigenvalues -- 1.56552 1.56826 1.57293 1.57989 1.58782 Beta virt. eigenvalues -- 1.59871 1.60205 1.60711 1.61087 1.61754 Beta virt. eigenvalues -- 1.62264 1.62773 1.64000 1.64481 1.65597 Beta virt. eigenvalues -- 1.66011 1.66647 1.67147 1.67550 1.68259 Beta virt. eigenvalues -- 1.68941 1.69532 1.70427 1.70714 1.71835 Beta virt. eigenvalues -- 1.72769 1.74373 1.74505 1.75442 1.76641 Beta virt. eigenvalues -- 1.77282 1.77941 1.79355 1.80024 1.80703 Beta virt. eigenvalues -- 1.80904 1.82703 1.82917 1.83569 1.84252 Beta virt. eigenvalues -- 1.86072 1.86716 1.86914 1.87401 1.88424 Beta virt. eigenvalues -- 1.89116 1.90363 1.91286 1.92498 1.93292 Beta virt. eigenvalues -- 1.94787 1.95103 1.96279 1.96882 1.97516 Beta virt. eigenvalues -- 1.99186 2.01158 2.02219 2.03339 2.03890 Beta virt. eigenvalues -- 2.04745 2.06324 2.07135 2.08159 2.08628 Beta virt. eigenvalues -- 2.09548 2.09901 2.11721 2.12741 2.13042 Beta virt. eigenvalues -- 2.14661 2.15523 2.15963 2.16996 2.17256 Beta virt. eigenvalues -- 2.18503 2.19203 2.20669 2.22399 2.23450 Beta virt. eigenvalues -- 2.24267 2.25074 2.26365 2.26996 2.28168 Beta virt. eigenvalues -- 2.29706 2.30004 2.32914 2.33823 2.34005 Beta virt. eigenvalues -- 2.34620 2.35791 2.38044 2.39631 2.41045 Beta virt. eigenvalues -- 2.41735 2.45128 2.45794 2.47092 2.47600 Beta virt. eigenvalues -- 2.49470 2.52047 2.53768 2.54431 2.57579 Beta virt. eigenvalues -- 2.59316 2.62760 2.62961 2.64836 2.68772 Beta virt. eigenvalues -- 2.70906 2.71559 2.73342 2.74886 2.75174 Beta virt. eigenvalues -- 2.79414 2.82146 2.85743 2.91567 2.91748 Beta virt. eigenvalues -- 2.95033 2.99338 3.00460 3.03433 3.04572 Beta virt. eigenvalues -- 3.07260 3.09052 3.10057 3.11489 3.14885 Beta virt. eigenvalues -- 3.16339 3.19447 3.19631 3.21443 3.23518 Beta virt. eigenvalues -- 3.26117 3.27514 3.29526 3.31694 3.33265 Beta virt. eigenvalues -- 3.34720 3.34811 3.35853 3.37724 3.38619 Beta virt. eigenvalues -- 3.40336 3.42111 3.42484 3.43620 3.44852 Beta virt. eigenvalues -- 3.45903 3.46520 3.46801 3.47647 3.49683 Beta virt. eigenvalues -- 3.50642 3.52382 3.54218 3.55313 3.55549 Beta virt. eigenvalues -- 3.56004 3.57490 3.58820 3.58903 3.60145 Beta virt. eigenvalues -- 3.62460 3.62953 3.64158 3.65018 3.66447 Beta virt. eigenvalues -- 3.67192 3.67846 3.68460 3.69458 3.70066 Beta virt. eigenvalues -- 3.72497 3.73060 3.73851 3.75277 3.75581 Beta virt. eigenvalues -- 3.77203 3.78719 3.79643 3.81248 3.81432 Beta virt. eigenvalues -- 3.82625 3.84590 3.85421 3.86219 3.87408 Beta virt. eigenvalues -- 3.88342 3.88755 3.90616 3.91493 3.92686 Beta virt. eigenvalues -- 3.94345 3.95701 3.96533 3.97387 3.98487 Beta virt. eigenvalues -- 4.00735 4.01001 4.03001 4.03978 4.05520 Beta virt. eigenvalues -- 4.06765 4.07512 4.08400 4.09518 4.09994 Beta virt. eigenvalues -- 4.12186 4.12682 4.14936 4.15036 4.17193 Beta virt. eigenvalues -- 4.18625 4.19427 4.20129 4.22043 4.22427 Beta virt. eigenvalues -- 4.24101 4.25297 4.25993 4.27842 4.28826 Beta virt. eigenvalues -- 4.29731 4.31527 4.34439 4.35321 4.37353 Beta virt. eigenvalues -- 4.38701 4.41880 4.42358 4.43846 4.45465 Beta virt. eigenvalues -- 4.46576 4.47775 4.49605 4.51635 4.52046 Beta virt. eigenvalues -- 4.53317 4.55200 4.56159 4.56756 4.58185 Beta virt. eigenvalues -- 4.59257 4.61020 4.61415 4.62674 4.64726 Beta virt. eigenvalues -- 4.65208 4.66362 4.67832 4.69523 4.70384 Beta virt. eigenvalues -- 4.71877 4.73674 4.74815 4.77480 4.77991 Beta virt. eigenvalues -- 4.79068 4.80362 4.81217 4.84154 4.85561 Beta virt. eigenvalues -- 4.88613 4.89037 4.91392 4.92413 4.92572 Beta virt. eigenvalues -- 4.94596 4.97176 4.99603 5.00769 5.03333 Beta virt. eigenvalues -- 5.05839 5.06510 5.06640 5.08677 5.09644 Beta virt. eigenvalues -- 5.11444 5.12316 5.14841 5.15388 5.17828 Beta virt. eigenvalues -- 5.19421 5.20389 5.20708 5.21311 5.23645 Beta virt. eigenvalues -- 5.24751 5.25025 5.27066 5.28324 5.29517 Beta virt. eigenvalues -- 5.30291 5.31269 5.32740 5.34240 5.37763 Beta virt. eigenvalues -- 5.38276 5.40475 5.41607 5.42764 5.46172 Beta virt. eigenvalues -- 5.49378 5.52455 5.53317 5.54104 5.54972 Beta virt. eigenvalues -- 5.59137 5.60377 5.62444 5.65465 5.67391 Beta virt. eigenvalues -- 5.72070 5.76778 5.79177 5.83090 5.84662 Beta virt. eigenvalues -- 5.87477 5.88506 5.92189 5.93676 5.95613 Beta virt. eigenvalues -- 5.97958 6.00335 6.02948 6.04269 6.07548 Beta virt. eigenvalues -- 6.08273 6.10947 6.13965 6.22937 6.31518 Beta virt. eigenvalues -- 6.35606 6.38807 6.41910 6.46493 6.51237 Beta virt. eigenvalues -- 6.51438 6.54568 6.60389 6.63642 6.67372 Beta virt. eigenvalues -- 6.68352 6.71296 6.73073 6.76222 6.81024 Beta virt. eigenvalues -- 6.86207 6.95712 6.97507 6.98476 7.03353 Beta virt. eigenvalues -- 7.06439 7.12775 7.15743 7.22462 7.35122 Beta virt. eigenvalues -- 7.42342 7.54194 7.65177 7.79570 7.87266 Beta virt. eigenvalues -- 8.26689 8.44347 15.48180 15.79633 16.53840 Beta virt. eigenvalues -- 17.10708 17.62122 17.95372 18.97185 19.73383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420878 0.471151 0.009867 -0.024682 -0.063806 -0.030065 2 C 0.471151 6.959519 0.464608 0.400974 -0.638767 0.013270 3 H 0.009867 0.464608 0.381874 -0.010748 -0.019546 -0.031786 4 H -0.024682 0.400974 -0.010748 0.417546 -0.033361 0.013944 5 C -0.063806 -0.638767 -0.019546 -0.033361 6.847901 -0.725622 6 C -0.030065 0.013270 -0.031786 0.013944 -0.725622 6.421489 7 H -0.008791 -0.014602 -0.006149 0.005342 -0.034386 0.513593 8 H -0.026764 -0.095373 -0.015198 -0.004362 -0.178187 0.479923 9 C 0.011370 -0.011273 0.004111 -0.003310 0.120872 -0.279639 10 H 0.000321 0.001272 0.001498 -0.000165 0.059432 -0.009556 11 C 0.001619 0.003955 0.000772 0.001709 -0.053328 0.039618 12 H 0.000175 0.001064 0.000482 0.000050 -0.003316 -0.014317 13 H 0.000182 0.001158 0.000092 0.000085 -0.003515 -0.001627 14 H 0.000036 0.000684 -0.000015 0.000079 -0.001116 -0.001009 15 C 0.002769 -0.075793 -0.026522 -0.052126 -0.666036 -0.033123 16 H -0.003785 -0.020959 -0.003496 0.000211 0.014735 -0.006924 17 H 0.001230 0.014728 0.002096 -0.006610 -0.133034 -0.067337 18 H 0.000437 -0.049042 -0.009574 -0.010333 -0.148905 0.028339 19 O 0.016678 0.059264 -0.002579 0.001688 -0.408572 0.078463 20 O -0.003354 0.074938 0.008274 -0.000792 -0.225934 -0.004903 21 H -0.000191 -0.020962 -0.001879 -0.000838 -0.005044 0.012779 7 8 9 10 11 12 1 H -0.008791 -0.026764 0.011370 0.000321 0.001619 0.000175 2 C -0.014602 -0.095373 -0.011273 0.001272 0.003955 0.001064 3 H -0.006149 -0.015198 0.004111 0.001498 0.000772 0.000482 4 H 0.005342 -0.004362 -0.003310 -0.000165 0.001709 0.000050 5 C -0.034386 -0.178187 0.120872 0.059432 -0.053328 -0.003316 6 C 0.513593 0.479923 -0.279639 -0.009556 0.039618 -0.014317 7 H 0.457111 -0.011189 -0.136680 0.014872 0.014612 -0.002204 8 H -0.011189 0.549003 -0.100897 -0.025612 -0.023643 -0.003561 9 C -0.136680 -0.100897 7.134259 0.185231 -0.218254 -0.005638 10 H 0.014872 -0.025612 0.185231 0.479496 -0.031018 -0.000458 11 C 0.014612 -0.023643 -0.218254 -0.031018 6.098477 0.394744 12 H -0.002204 -0.003561 -0.005638 -0.000458 0.394744 0.359597 13 H -0.002327 0.001198 -0.027820 -0.005411 0.397172 0.013912 14 H -0.001705 0.000918 -0.026037 -0.008678 0.412119 -0.007708 15 C -0.015592 0.068814 -0.014291 -0.037955 -0.006383 0.002671 16 H -0.002043 0.006645 -0.012993 -0.000478 -0.000393 0.000796 17 H -0.004994 0.005119 -0.024714 -0.001903 -0.007373 -0.000384 18 H -0.000694 0.006321 0.024604 -0.003103 -0.002367 -0.000125 19 O -0.004614 0.001462 -0.016205 -0.027648 -0.002265 0.001447 20 O 0.001081 -0.009008 0.004407 0.007501 0.001460 0.000106 21 H 0.000720 0.000924 -0.002042 -0.001424 -0.000391 -0.000027 13 14 15 16 17 18 1 H 0.000182 0.000036 0.002769 -0.003785 0.001230 0.000437 2 C 0.001158 0.000684 -0.075793 -0.020959 0.014728 -0.049042 3 H 0.000092 -0.000015 -0.026522 -0.003496 0.002096 -0.009574 4 H 0.000085 0.000079 -0.052126 0.000211 -0.006610 -0.010333 5 C -0.003515 -0.001116 -0.666036 0.014735 -0.133034 -0.148905 6 C -0.001627 -0.001009 -0.033123 -0.006924 -0.067337 0.028339 7 H -0.002327 -0.001705 -0.015592 -0.002043 -0.004994 -0.000694 8 H 0.001198 0.000918 0.068814 0.006645 0.005119 0.006321 9 C -0.027820 -0.026037 -0.014291 -0.012993 -0.024714 0.024604 10 H -0.005411 -0.008678 -0.037955 -0.000478 -0.001903 -0.003103 11 C 0.397172 0.412119 -0.006383 -0.000393 -0.007373 -0.002367 12 H 0.013912 -0.007708 0.002671 0.000796 -0.000384 -0.000125 13 H 0.342677 -0.000827 0.000349 0.000135 -0.000237 0.000026 14 H -0.000827 0.349718 0.000422 -0.000186 0.000471 -0.000195 15 C 0.000349 0.000422 6.785070 0.435178 0.476866 0.443062 16 H 0.000135 -0.000186 0.435178 0.367705 0.004430 -0.008992 17 H -0.000237 0.000471 0.476866 0.004430 0.460269 -0.037110 18 H 0.000026 -0.000195 0.443062 -0.008992 -0.037110 0.443894 19 O 0.000462 -0.000660 0.112084 0.002099 0.036362 -0.001452 20 O -0.000058 0.000163 -0.017756 -0.001171 -0.004797 0.010907 21 H 0.000011 -0.000117 0.025469 -0.000421 0.004156 0.010514 19 20 21 1 H 0.016678 -0.003354 -0.000191 2 C 0.059264 0.074938 -0.020962 3 H -0.002579 0.008274 -0.001879 4 H 0.001688 -0.000792 -0.000838 5 C -0.408572 -0.225934 -0.005044 6 C 0.078463 -0.004903 0.012779 7 H -0.004614 0.001081 0.000720 8 H 0.001462 -0.009008 0.000924 9 C -0.016205 0.004407 -0.002042 10 H -0.027648 0.007501 -0.001424 11 C -0.002265 0.001460 -0.000391 12 H 0.001447 0.000106 -0.000027 13 H 0.000462 -0.000058 0.000011 14 H -0.000660 0.000163 -0.000117 15 C 0.112084 -0.017756 0.025469 16 H 0.002099 -0.001171 -0.000421 17 H 0.036362 -0.004797 0.004156 18 H -0.001452 0.010907 0.010514 19 O 8.908398 -0.176048 0.016128 20 O -0.176048 8.504357 0.178381 21 H 0.016128 0.178381 0.620439 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002053 -0.004994 -0.002616 0.002084 0.006183 -0.003500 2 C -0.004994 0.010359 0.000578 0.002422 -0.001324 0.001283 3 H -0.002616 0.000578 0.000926 0.001364 -0.001169 0.000276 4 H 0.002084 0.002422 0.001364 -0.007088 -0.001773 0.003200 5 C 0.006183 -0.001324 -0.001169 -0.001773 0.016442 -0.002439 6 C -0.003500 0.001283 0.000276 0.003200 -0.002439 -0.052969 7 H -0.003024 -0.001330 0.000841 0.000813 -0.006053 0.018375 8 H 0.003963 -0.000953 -0.000213 -0.000835 -0.002082 0.015526 9 C 0.000047 -0.006082 -0.001664 0.000259 -0.001359 -0.054142 10 H 0.000063 -0.000987 -0.000198 0.000024 0.006470 0.007580 11 C 0.000396 0.000969 0.000298 -0.000333 0.002034 0.025329 12 H 0.000027 -0.000015 -0.000023 -0.000025 0.000386 0.004470 13 H 0.000065 0.000071 0.000021 -0.000023 0.000848 0.002195 14 H -0.000002 0.000039 0.000013 -0.000011 -0.000792 0.001440 15 C -0.000925 0.001557 0.000768 0.000419 -0.006462 0.006981 16 H 0.000256 0.001346 0.000492 -0.000548 -0.002279 0.000666 17 H -0.000486 0.000646 0.000530 -0.000489 0.001910 0.004909 18 H 0.001105 -0.004007 -0.001148 0.000518 0.001378 -0.009274 19 O -0.000464 0.000605 0.000335 -0.000365 -0.002995 0.001689 20 O -0.000709 -0.000098 0.000029 0.000355 0.000923 0.000621 21 H 0.000039 -0.000114 -0.000020 0.000072 -0.000036 -0.000274 7 8 9 10 11 12 1 H -0.003024 0.003963 0.000047 0.000063 0.000396 0.000027 2 C -0.001330 -0.000953 -0.006082 -0.000987 0.000969 -0.000015 3 H 0.000841 -0.000213 -0.001664 -0.000198 0.000298 -0.000023 4 H 0.000813 -0.000835 0.000259 0.000024 -0.000333 -0.000025 5 C -0.006053 -0.002082 -0.001359 0.006470 0.002034 0.000386 6 C 0.018375 0.015526 -0.054142 0.007580 0.025329 0.004470 7 H 0.030640 -0.004019 -0.038939 0.002124 0.003637 0.001038 8 H -0.004019 0.031896 0.026406 0.001521 0.000726 0.000980 9 C -0.038939 0.026406 1.320959 -0.066827 -0.083805 -0.014763 10 H 0.002124 0.001521 -0.066827 -0.076570 0.009576 0.000119 11 C 0.003637 0.000726 -0.083805 0.009576 -0.038808 0.003807 12 H 0.001038 0.000980 -0.014763 0.000119 0.003807 0.008238 13 H -0.000952 -0.000583 -0.010833 0.001130 0.019953 -0.000577 14 H 0.000581 -0.000350 0.000958 -0.000830 0.001398 0.002795 15 C 0.003521 0.000731 -0.009975 -0.003756 -0.000532 -0.000274 16 H 0.000073 -0.000261 -0.000595 0.000033 -0.000454 -0.000096 17 H 0.001751 -0.000428 -0.013414 -0.001516 0.000694 0.000018 18 H -0.002375 0.000536 0.015475 0.000318 -0.000819 0.000022 19 O 0.001365 -0.000931 -0.005392 0.001873 -0.000379 -0.000010 20 O 0.000240 0.000123 -0.000423 -0.000547 -0.000112 -0.000026 21 H -0.000065 0.000073 0.000186 -0.000021 0.000048 0.000006 13 14 15 16 17 18 1 H 0.000065 -0.000002 -0.000925 0.000256 -0.000486 0.001105 2 C 0.000071 0.000039 0.001557 0.001346 0.000646 -0.004007 3 H 0.000021 0.000013 0.000768 0.000492 0.000530 -0.001148 4 H -0.000023 -0.000011 0.000419 -0.000548 -0.000489 0.000518 5 C 0.000848 -0.000792 -0.006462 -0.002279 0.001910 0.001378 6 C 0.002195 0.001440 0.006981 0.000666 0.004909 -0.009274 7 H -0.000952 0.000581 0.003521 0.000073 0.001751 -0.002375 8 H -0.000583 -0.000350 0.000731 -0.000261 -0.000428 0.000536 9 C -0.010833 0.000958 -0.009975 -0.000595 -0.013414 0.015475 10 H 0.001130 -0.000830 -0.003756 0.000033 -0.001516 0.000318 11 C 0.019953 0.001398 -0.000532 -0.000454 0.000694 -0.000819 12 H -0.000577 0.002795 -0.000274 -0.000096 0.000018 0.000022 13 H 0.036289 -0.004124 -0.000392 0.000055 -0.000450 0.000069 14 H -0.004124 0.006464 0.000591 -0.000097 0.000554 -0.000111 15 C -0.000392 0.000591 0.033826 0.002178 0.002746 -0.011400 16 H 0.000055 -0.000097 0.002178 -0.000811 0.000268 -0.002680 17 H -0.000450 0.000554 0.002746 0.000268 -0.001445 -0.006184 18 H 0.000069 -0.000111 -0.011400 -0.002680 -0.006184 0.021365 19 O -0.000196 0.000071 -0.000569 -0.000210 -0.000956 0.000711 20 O -0.000024 0.000032 0.000164 0.000093 0.000554 -0.001159 21 H 0.000012 -0.000012 -0.000159 0.000027 -0.000124 0.000254 19 20 21 1 H -0.000464 -0.000709 0.000039 2 C 0.000605 -0.000098 -0.000114 3 H 0.000335 0.000029 -0.000020 4 H -0.000365 0.000355 0.000072 5 C -0.002995 0.000923 -0.000036 6 C 0.001689 0.000621 -0.000274 7 H 0.001365 0.000240 -0.000065 8 H -0.000931 0.000123 0.000073 9 C -0.005392 -0.000423 0.000186 10 H 0.001873 -0.000547 -0.000021 11 C -0.000379 -0.000112 0.000048 12 H -0.000010 -0.000026 0.000006 13 H -0.000196 -0.000024 0.000012 14 H 0.000071 0.000032 -0.000012 15 C -0.000569 0.000164 -0.000159 16 H -0.000210 0.000093 0.000027 17 H -0.000956 0.000554 -0.000124 18 H 0.000711 -0.001159 0.000254 19 O 0.001526 -0.000234 0.000362 20 O -0.000234 0.001082 -0.000229 21 H 0.000362 -0.000229 -0.000038 Mulliken charges and spin densities: 1 2 1 H 0.224725 -0.000439 2 C -1.539814 -0.000029 3 H 0.253817 -0.000582 4 H 0.305699 0.000041 5 C 2.299537 0.007812 6 C -0.395510 -0.028058 7 H 0.238637 0.008239 8 H 0.373468 0.071826 9 C -0.605060 1.056079 10 H 0.403786 -0.120420 11 C -1.020841 -0.056379 12 H 0.262696 0.006096 13 H 0.284364 0.042553 14 H 0.283642 0.008607 15 C -1.407177 0.019039 16 H 0.229906 -0.002543 17 H 0.282767 -0.010914 18 H 0.303788 0.002594 19 O -0.594492 -0.004163 20 O -0.347754 0.000656 21 H 0.163816 -0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.755573 -0.001009 5 C 2.299537 0.007812 6 C 0.216595 0.052006 9 C -0.201274 0.935659 11 C -0.190140 0.000876 15 C -0.590715 0.008176 19 O -0.594492 -0.004163 20 O -0.183937 0.000643 APT charges: 1 1 H -0.004284 2 C -0.031340 3 H -0.000414 4 H 0.005983 5 C 0.479687 6 C 0.039769 7 H -0.021671 8 H -0.032666 9 C 0.000255 10 H 0.009420 11 C 0.071598 12 H -0.018673 13 H -0.030746 14 H -0.017646 15 C -0.047422 16 H 0.006270 17 H -0.000535 18 H -0.000034 19 O -0.326303 20 O -0.318132 21 H 0.236884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.030054 5 C 0.479687 6 C -0.014568 9 C 0.009674 11 C 0.004533 15 C -0.041721 19 O -0.326303 20 O -0.081247 Electronic spatial extent (au): = 1238.2638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8611 Y= 0.4128 Z= 1.4551 Tot= 1.7404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9890 YY= -47.7797 ZZ= -51.9077 XY= 0.8803 XZ= -3.4186 YZ= -2.7944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4302 YY= 2.7791 ZZ= -1.3489 XY= 0.8803 XZ= -3.4186 YZ= -2.7944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5256 YYY= -16.6357 ZZZ= -5.0738 XYY= -9.4448 XXY= -6.2212 XXZ= 5.4071 XZZ= -4.6983 YZZ= -1.4115 YYZ= 5.6931 XYZ= 5.4169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.8916 YYYY= -292.9233 ZZZZ= -240.0414 XXXY= 15.3184 XXXZ= -12.8840 YYYX= 35.7301 YYYZ= -3.0001 ZZZX= 0.4711 ZZZY= -0.1149 XXYY= -218.7624 XXZZ= -222.5693 YYZZ= -92.4818 XXYZ= -11.9018 YYXZ= -5.0045 ZZXY= 5.4285 N-N= 4.103008295999D+02 E-N=-1.723219009292D+03 KE= 3.844609118681D+02 Exact polarizability: 99.553 0.841 81.652 -1.187 -2.495 77.374 Approx polarizability: 94.179 3.032 88.786 -1.518 -1.565 84.841 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01364 -0.00487 -0.00455 2 C(13) -0.00131 -1.46755 -0.52366 -0.48952 3 H(1) 0.00008 0.36643 0.13075 0.12223 4 H(1) -0.00003 -0.13850 -0.04942 -0.04620 5 C(13) 0.01086 12.21162 4.35741 4.07336 6 C(13) -0.02652 -29.81398 -10.63837 -9.94487 7 H(1) 0.00748 33.45266 11.93674 11.15861 8 H(1) 0.02621 117.14092 41.79879 39.07400 9 C(13) 0.04395 49.40756 17.62985 16.48059 10 H(1) -0.01262 -56.39241 -20.12221 -18.81048 11 C(13) -0.02666 -29.97066 -10.69428 -9.99714 12 H(1) 0.01172 52.37632 18.68917 17.47086 13 H(1) 0.02858 127.73934 45.58057 42.60926 14 H(1) 0.00341 15.23719 5.43701 5.08258 15 C(13) 0.00200 2.24443 0.80087 0.74866 16 H(1) -0.00006 -0.25450 -0.09081 -0.08489 17 H(1) 0.00064 2.85847 1.01997 0.95348 18 H(1) 0.00008 0.37604 0.13418 0.12543 19 O(17) 0.00003 -0.02021 -0.00721 -0.00674 20 O(17) 0.00014 -0.08671 -0.03094 -0.02892 21 H(1) -0.00002 -0.07562 -0.02698 -0.02522 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002462 -0.001098 -0.001364 2 Atom 0.002294 -0.001880 -0.000414 3 Atom 0.000955 0.000886 -0.001841 4 Atom 0.002188 -0.001036 -0.001152 5 Atom 0.023204 -0.010995 -0.012208 6 Atom -0.000482 -0.001995 0.002477 7 Atom -0.006390 0.014782 -0.008393 8 Atom -0.002204 -0.001429 0.003634 9 Atom -0.542969 -0.495002 1.037971 10 Atom -0.058168 0.057750 0.000418 11 Atom 0.012570 -0.013210 0.000640 12 Atom 0.008568 0.000072 -0.008639 13 Atom 0.010353 -0.008785 -0.001569 14 Atom 0.015144 -0.007691 -0.007453 15 Atom 0.006260 -0.001491 -0.004769 16 Atom 0.000893 -0.000339 -0.000554 17 Atom 0.007356 -0.007437 0.000081 18 Atom 0.003449 -0.002376 -0.001073 19 Atom 0.006117 -0.003028 -0.003089 20 Atom 0.006462 -0.003058 -0.003405 21 Atom 0.002584 -0.000976 -0.001609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002682 0.001217 -0.000921 2 Atom -0.002450 0.001297 -0.000453 3 Atom -0.002886 -0.000065 -0.000075 4 Atom -0.001434 0.000076 -0.000182 5 Atom -0.001990 -0.002120 -0.001171 6 Atom -0.012364 0.009940 -0.005789 7 Atom -0.008039 -0.000094 -0.003258 8 Atom -0.008203 0.006486 -0.008522 9 Atom -0.029829 -0.160321 0.308747 10 Atom 0.043216 -0.012970 -0.000422 11 Atom 0.005117 -0.006495 0.001328 12 Atom 0.012021 0.003369 0.001260 13 Atom 0.003630 -0.008780 -0.002090 14 Atom -0.005964 0.004117 0.000103 15 Atom -0.009564 -0.001662 -0.003401 16 Atom -0.003846 -0.004092 0.003500 17 Atom -0.001268 -0.011458 -0.001482 18 Atom -0.000804 -0.002787 -0.000100 19 Atom 0.002013 0.002029 -0.001869 20 Atom 0.002066 0.000529 0.000158 21 Atom 0.001725 -0.000287 -0.000227 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.387 -0.495 -0.463 0.4034 0.8781 0.2571 1 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 -0.3455 -0.1140 0.9315 Bcc 0.0043 2.296 0.819 0.766 0.8473 -0.4646 0.2574 Baa -0.0030 -0.405 -0.145 -0.135 0.4295 0.9012 -0.0572 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2521 0.1805 0.9507 Bcc 0.0039 0.518 0.185 0.173 0.8671 -0.3940 0.3047 Baa -0.0020 -1.078 -0.385 -0.360 0.6151 0.6232 0.4830 3 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.3402 -0.3429 0.8756 Bcc 0.0038 2.031 0.725 0.678 0.7113 -0.7029 0.0011 Baa -0.0016 -0.867 -0.309 -0.289 0.3317 0.8972 0.2915 4 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 -0.1352 -0.2606 0.9559 Bcc 0.0027 1.461 0.521 0.487 0.9337 -0.3565 0.0348 Baa -0.0131 -1.764 -0.629 -0.588 0.0783 0.5320 0.8431 5 C(13) Bbb -0.0103 -1.381 -0.493 -0.461 0.0164 0.8449 -0.5346 Bcc 0.0234 3.145 1.122 1.049 0.9968 -0.0557 -0.0575 Baa -0.0142 -1.905 -0.680 -0.636 0.7352 0.6428 -0.2151 6 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 -0.2511 0.5531 0.7944 Bcc 0.0189 2.536 0.905 0.846 0.6296 -0.5300 0.5681 Baa -0.0101 -5.366 -1.915 -1.790 0.6967 0.3103 0.6467 7 H(1) Bbb -0.0078 -4.156 -1.483 -1.386 -0.6458 -0.1212 0.7538 Bcc 0.0178 9.522 3.398 3.176 -0.3123 0.9429 -0.1160 Baa -0.0102 -5.458 -1.947 -1.821 0.6364 0.7534 0.1654 8 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.5910 0.3385 0.7322 Bcc 0.0158 8.415 3.003 2.807 0.4956 -0.5637 0.6607 Baa -0.5593 -75.059 -26.783 -25.037 0.9606 -0.2385 0.1425 9 C(13) Bbb -0.5545 -74.411 -26.552 -24.821 0.2600 0.9525 -0.1585 Bcc 1.1139 149.470 53.335 49.858 -0.0979 0.1893 0.9770 Baa -0.0745 -39.744 -14.182 -13.257 0.9383 -0.3061 0.1607 10 H(1) Bbb 0.0021 1.130 0.403 0.377 -0.1327 0.1105 0.9850 Bcc 0.0724 38.614 13.778 12.880 0.3193 0.9456 -0.0631 Baa -0.0146 -1.965 -0.701 -0.656 -0.2227 0.9585 -0.1779 11 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.3334 0.2463 0.9101 Bcc 0.0160 2.150 0.767 0.717 0.9161 0.1434 -0.3744 Baa -0.0097 -5.194 -1.853 -1.733 -0.4163 0.4058 0.8137 12 H(1) Bbb -0.0078 -4.160 -1.485 -1.388 -0.4091 0.7156 -0.5662 Bcc 0.0175 9.354 3.338 3.120 0.8120 0.5686 0.1319 Baa -0.0095 -5.072 -1.810 -1.692 -0.1279 0.9848 0.1178 13 H(1) Bbb -0.0062 -3.315 -1.183 -1.106 0.4753 -0.0434 0.8788 Bcc 0.0157 8.387 2.993 2.798 0.8705 0.1684 -0.4625 Baa -0.0098 -5.238 -1.869 -1.747 0.2787 0.8072 -0.5204 14 H(1) Bbb -0.0074 -3.965 -1.415 -1.323 -0.0093 0.5441 0.8390 Bcc 0.0172 9.203 3.284 3.070 0.9603 -0.2290 0.1591 Baa -0.0104 -1.399 -0.499 -0.467 0.4550 0.6978 0.5533 15 C(13) Bbb -0.0023 -0.308 -0.110 -0.103 -0.3332 -0.4427 0.8324 Bcc 0.0127 1.707 0.609 0.569 0.8258 -0.5632 0.0311 Baa -0.0041 -2.172 -0.775 -0.725 0.4059 -0.3667 0.8371 16 H(1) Bbb -0.0036 -1.930 -0.689 -0.644 0.6555 0.7551 0.0129 Bcc 0.0077 4.103 1.464 1.369 0.6368 -0.5435 -0.5469 Baa -0.0099 -5.262 -1.878 -1.755 0.4636 0.6257 0.6274 17 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 -0.3652 0.7801 -0.5081 Bcc 0.0157 8.399 2.997 2.802 0.8073 -0.0064 -0.5901 Baa -0.0029 -1.524 -0.544 -0.508 0.3554 0.7199 0.5962 18 H(1) Bbb -0.0020 -1.060 -0.378 -0.354 -0.2482 0.6876 -0.6823 Bcc 0.0048 2.583 0.922 0.862 0.9012 -0.0945 -0.4230 Baa -0.0056 0.407 0.145 0.136 -0.2365 0.6819 0.6922 19 O(17) Bbb -0.0012 0.086 0.031 0.029 -0.0013 0.7122 -0.7020 Bcc 0.0068 -0.493 -0.176 -0.164 0.9716 0.1669 0.1676 Baa -0.0035 0.254 0.091 0.085 -0.1491 0.8494 -0.5062 20 O(17) Bbb -0.0034 0.246 0.088 0.082 -0.1481 0.4870 0.8608 Bcc 0.0069 -0.501 -0.179 -0.167 0.9777 0.2033 0.0532 Baa -0.0018 -0.938 -0.335 -0.313 -0.2495 0.7333 0.6325 21 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 0.2900 -0.5666 0.7713 Bcc 0.0033 1.765 0.630 0.589 0.9239 0.3759 -0.0713 --------------------------------------------------------------------------------- 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 --- -1.8412 -0.0007 0.0003 0.0005 7.5047 12.7749 Low frequencies --- 47.7604 94.9126 114.3384 Diagonal vibrational polarizability: 17.2295229 28.0896644 24.5189126 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 -- 47.7346 94.8903 114.3341 Red. masses -- 2.3633 1.5469 2.1888 Frc consts -- 0.0032 0.0082 0.0169 IR Inten -- 0.6106 0.5256 1.0709 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.02 -0.02 0.05 0.08 0.04 0.02 -0.12 -0.03 2 6 0.00 -0.01 -0.03 0.03 0.01 0.04 0.05 -0.05 -0.02 3 1 -0.04 0.00 -0.02 0.04 -0.02 0.11 0.12 -0.04 -0.10 4 1 -0.01 -0.02 -0.08 0.03 0.01 0.01 0.05 0.04 0.02 5 6 -0.01 0.01 0.04 0.00 -0.03 -0.01 0.01 -0.06 0.02 6 6 0.01 0.03 0.12 -0.01 -0.06 -0.06 0.01 -0.08 0.01 7 1 -0.02 0.04 0.15 -0.03 -0.01 -0.20 -0.01 -0.05 -0.06 8 1 0.08 0.06 0.12 -0.03 -0.21 -0.07 0.00 -0.16 0.01 9 6 0.01 0.04 0.15 0.04 0.03 0.07 0.07 -0.01 0.05 10 1 -0.04 0.07 0.38 0.09 0.02 0.19 0.14 -0.02 0.17 11 6 0.02 -0.07 -0.21 0.03 0.08 0.02 0.05 0.12 -0.06 12 1 0.19 0.04 -0.51 -0.03 0.31 -0.42 0.03 -0.03 0.28 13 1 -0.19 -0.37 -0.31 0.08 -0.40 0.01 -0.12 0.58 -0.09 14 1 0.07 0.02 -0.13 0.03 0.34 0.41 0.20 -0.01 -0.44 15 6 -0.11 0.02 0.03 0.04 -0.07 -0.02 0.00 -0.01 0.03 16 1 -0.17 0.04 0.05 0.15 -0.13 0.00 -0.02 0.01 0.01 17 1 -0.12 0.04 0.09 -0.04 -0.14 -0.06 0.01 0.01 0.06 18 1 -0.13 0.00 -0.04 0.04 0.03 0.01 0.00 -0.02 0.02 19 8 0.05 0.00 0.02 -0.06 0.00 -0.04 -0.03 -0.07 0.07 20 8 0.03 -0.02 -0.08 -0.06 0.04 0.00 -0.12 0.11 -0.09 21 1 -0.01 -0.01 -0.07 -0.07 0.03 -0.02 -0.29 0.12 -0.04 4 5 6 A A A Frequencies -- 133.3333 203.7882 219.6750 Red. masses -- 1.8841 2.0696 1.2534 Frc consts -- 0.0197 0.0506 0.0356 IR Inten -- 2.2979 0.2916 12.2184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.24 -0.01 -0.26 -0.04 0.06 0.23 0.21 0.04 2 6 -0.05 -0.07 0.01 -0.10 -0.02 0.07 -0.04 -0.04 0.01 3 1 0.06 -0.01 -0.19 -0.07 0.00 0.01 -0.32 -0.08 0.30 4 1 -0.01 0.02 0.20 -0.05 -0.05 0.23 -0.08 -0.28 -0.29 5 6 0.01 -0.01 0.04 0.01 0.02 -0.02 0.00 0.00 0.01 6 6 -0.01 0.04 0.01 -0.02 0.01 -0.10 -0.01 0.02 -0.01 7 1 0.01 0.00 0.09 -0.02 0.08 -0.30 0.00 0.02 -0.02 8 1 -0.05 0.14 0.01 -0.04 -0.22 -0.12 -0.03 0.01 -0.01 9 6 0.00 -0.01 -0.11 -0.06 0.07 0.14 -0.01 0.01 -0.03 10 1 0.00 -0.03 -0.29 -0.15 0.13 0.50 -0.02 0.01 -0.06 11 6 0.00 -0.02 0.03 -0.04 -0.08 0.03 -0.01 -0.02 0.00 12 1 -0.07 0.12 -0.22 0.12 -0.17 0.14 0.00 -0.02 0.01 13 1 0.16 -0.33 0.07 -0.14 0.03 0.00 0.02 -0.02 0.01 14 1 -0.08 0.12 0.34 -0.08 -0.21 -0.13 -0.04 -0.03 0.01 15 6 0.05 0.04 0.05 0.15 0.02 -0.01 0.03 0.04 0.02 16 1 -0.20 0.17 0.01 0.07 0.08 -0.06 0.37 -0.11 0.00 17 1 0.26 0.21 0.08 0.29 0.11 -0.04 -0.24 -0.16 -0.01 18 1 0.07 -0.21 0.05 0.19 -0.10 0.08 0.01 0.39 0.08 19 8 0.05 -0.05 0.10 0.03 0.01 -0.02 0.04 -0.03 0.05 20 8 -0.03 0.07 -0.13 0.02 -0.01 -0.08 0.00 0.01 -0.07 21 1 -0.20 0.08 -0.08 0.00 -0.03 -0.10 -0.09 0.26 0.22 7 8 9 A A A Frequencies -- 247.0703 266.0573 276.3992 Red. masses -- 1.0442 2.4002 1.2277 Frc consts -- 0.0376 0.1001 0.0553 IR Inten -- 11.3205 32.2953 58.5779 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.28 0.04 0.08 0.18 0.08 -0.01 -0.01 0.02 2 6 0.01 0.00 0.00 0.09 0.13 0.08 0.02 0.02 0.02 3 1 -0.26 -0.05 0.33 0.22 0.06 0.12 0.07 0.02 0.00 4 1 -0.05 -0.22 -0.34 0.08 0.24 0.09 0.02 0.06 0.06 5 6 0.00 0.00 0.01 -0.01 0.02 0.03 0.00 0.01 0.03 6 6 0.00 -0.02 -0.02 -0.03 -0.10 -0.04 -0.02 -0.04 -0.02 7 1 0.01 -0.01 -0.05 0.05 -0.08 -0.19 0.02 -0.04 -0.08 8 1 -0.02 -0.06 -0.02 -0.11 -0.24 -0.05 -0.07 -0.10 -0.02 9 6 0.01 -0.01 -0.01 -0.03 -0.08 -0.01 -0.02 -0.04 -0.02 10 1 0.02 -0.02 0.00 0.03 -0.10 -0.04 0.01 -0.05 -0.02 11 6 0.01 0.00 0.00 -0.06 0.05 -0.02 -0.03 0.02 -0.01 12 1 0.00 0.00 0.00 -0.17 0.10 -0.05 -0.09 0.04 -0.02 13 1 0.02 0.00 0.00 -0.08 0.07 -0.02 -0.02 0.03 0.00 14 1 0.02 0.00 0.00 0.04 0.14 0.00 0.01 0.06 0.01 15 6 0.00 0.03 0.00 -0.03 0.08 0.04 -0.01 0.08 0.04 16 1 -0.32 0.18 -0.02 -0.19 0.17 0.00 0.22 0.00 -0.01 17 1 0.28 0.24 0.05 0.08 0.19 0.11 -0.21 -0.05 0.07 18 1 0.03 -0.31 -0.03 -0.03 -0.03 0.01 -0.03 0.32 0.05 19 8 -0.01 0.00 0.01 0.01 0.02 0.02 0.03 0.01 0.03 20 8 -0.02 0.01 0.02 0.04 -0.16 -0.12 0.02 -0.02 -0.03 21 1 -0.01 -0.20 -0.23 0.06 0.37 0.49 0.02 -0.56 -0.64 10 11 12 A A A Frequencies -- 329.0232 355.2916 369.2181 Red. masses -- 2.6720 2.7888 3.0478 Frc consts -- 0.1704 0.2074 0.2448 IR Inten -- 0.9521 4.2287 0.9021 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.06 0.10 -0.22 -0.03 0.03 0.31 0.07 -0.06 2 6 -0.06 0.02 0.10 -0.11 -0.04 0.03 0.14 0.09 -0.07 3 1 -0.02 0.00 0.10 -0.18 0.00 0.02 0.27 0.03 -0.05 4 1 -0.03 -0.01 0.24 -0.07 -0.16 0.12 0.07 0.30 -0.21 5 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 -0.05 -0.02 0.01 6 6 0.02 0.00 -0.09 0.05 -0.05 0.14 -0.04 0.12 0.03 7 1 -0.02 0.07 -0.26 0.02 -0.11 0.36 -0.17 0.11 0.17 8 1 -0.12 -0.15 -0.10 0.23 0.16 0.14 0.00 0.26 0.04 9 6 0.15 0.08 -0.08 0.08 -0.09 0.06 0.00 0.15 -0.03 10 1 0.12 0.11 0.11 0.17 -0.15 -0.23 -0.06 0.18 0.08 11 6 0.21 -0.08 0.03 0.08 0.02 -0.01 0.04 -0.04 0.01 12 1 0.35 -0.16 0.13 0.02 0.05 -0.04 0.21 -0.11 0.07 13 1 0.33 -0.08 0.07 0.01 0.02 -0.03 0.10 -0.08 0.04 14 1 0.02 -0.22 0.03 0.18 0.07 -0.02 -0.13 -0.17 0.01 15 6 -0.17 0.06 0.00 0.11 0.15 -0.01 0.12 -0.01 0.02 16 1 -0.20 0.07 0.01 0.21 0.22 -0.24 0.22 -0.03 -0.03 17 1 -0.27 0.05 0.15 0.15 0.21 0.06 0.16 -0.02 -0.09 18 1 -0.23 0.13 -0.15 0.16 0.25 0.17 0.17 0.00 0.19 19 8 -0.04 0.00 0.01 -0.11 0.05 -0.13 -0.10 -0.06 0.06 20 8 -0.04 -0.05 -0.01 -0.07 -0.08 -0.03 -0.13 -0.17 -0.05 21 1 -0.03 -0.01 0.03 0.05 0.00 0.03 -0.11 -0.20 -0.09 13 14 15 A A A Frequencies -- 422.6856 454.7179 489.8744 Red. masses -- 2.0231 1.4572 2.9049 Frc consts -- 0.2130 0.1775 0.4107 IR Inten -- 2.3563 27.1466 1.4848 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.27 0.13 0.07 -0.15 -0.04 0.24 -0.26 0.04 2 6 0.05 0.01 0.12 0.00 -0.04 -0.03 0.14 -0.17 0.04 3 1 0.19 -0.13 0.31 -0.07 0.02 -0.11 0.16 -0.15 -0.01 4 1 0.07 0.06 0.22 -0.01 -0.07 -0.09 0.11 -0.09 -0.04 5 6 0.03 -0.09 -0.10 0.00 0.01 0.05 0.04 -0.13 0.08 6 6 0.02 0.04 0.01 -0.01 -0.02 0.01 -0.06 0.04 -0.02 7 1 -0.05 -0.03 0.31 0.04 -0.07 0.11 -0.14 0.11 -0.17 8 1 0.17 0.34 0.02 -0.07 0.15 0.02 -0.19 -0.12 -0.02 9 6 -0.04 0.00 -0.04 0.01 -0.05 -0.14 -0.05 0.12 0.01 10 1 -0.12 0.06 0.41 -0.09 0.07 0.86 -0.06 0.09 -0.33 11 6 -0.06 0.02 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 12 1 -0.11 0.04 0.00 -0.14 0.03 0.04 0.09 -0.05 0.01 13 1 -0.02 0.03 0.02 0.16 0.06 0.07 -0.06 -0.06 -0.01 14 1 -0.04 0.05 0.04 -0.01 0.07 0.10 -0.14 -0.10 -0.03 15 6 -0.02 0.07 -0.11 0.01 0.00 0.07 -0.02 0.06 0.13 16 1 -0.05 0.15 -0.24 0.01 0.00 0.06 -0.05 0.21 -0.13 17 1 -0.06 0.12 0.09 0.01 0.00 0.09 -0.03 0.18 0.43 18 1 -0.05 0.15 -0.16 0.01 0.00 0.08 -0.04 0.19 0.12 19 8 0.03 -0.14 -0.02 -0.02 0.07 -0.04 -0.03 0.02 -0.18 20 8 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.02 0.05 0.01 21 1 -0.08 -0.01 -0.01 0.06 0.05 0.05 0.10 0.12 0.08 16 17 18 A A A Frequencies -- 595.8145 769.1996 845.6796 Red. masses -- 3.0835 3.9382 1.9657 Frc consts -- 0.6449 1.3729 0.8283 IR Inten -- 4.1015 2.4079 5.6322 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.21 0.03 -0.11 0.23 -0.08 -0.03 -0.04 0.01 2 6 0.08 -0.10 0.04 -0.13 0.16 -0.08 0.01 0.02 0.01 3 1 -0.17 0.02 -0.06 -0.06 0.13 -0.06 -0.08 0.08 -0.04 4 1 0.14 -0.39 0.13 -0.16 0.27 -0.11 0.03 -0.07 0.04 5 6 0.20 0.09 0.02 0.02 0.00 -0.02 0.04 0.07 0.05 6 6 0.19 0.10 -0.09 0.16 0.09 -0.11 0.04 0.06 0.20 7 1 0.26 0.06 -0.04 0.26 0.06 -0.09 0.17 0.24 -0.47 8 1 0.23 0.12 -0.09 0.22 0.07 -0.11 -0.26 -0.56 0.16 9 6 -0.04 0.00 0.03 0.01 -0.04 0.02 0.01 0.00 -0.06 10 1 -0.15 0.03 -0.07 -0.11 0.00 -0.03 -0.13 0.06 0.06 11 6 -0.09 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 -0.03 12 1 -0.16 0.05 -0.05 -0.14 0.05 -0.05 -0.20 -0.01 0.06 13 1 -0.17 0.04 -0.03 -0.11 0.06 -0.03 0.18 0.06 0.05 14 1 0.02 0.08 -0.02 0.16 0.10 -0.02 -0.06 0.04 0.08 15 6 -0.01 0.01 -0.02 -0.01 -0.03 0.29 0.00 0.02 -0.08 16 1 -0.16 -0.07 0.24 -0.02 0.00 0.26 0.06 0.00 -0.10 17 1 -0.19 -0.08 0.06 -0.02 0.00 0.39 0.06 0.02 -0.18 18 1 -0.13 -0.01 -0.39 -0.01 0.00 0.30 0.03 0.00 0.02 19 8 -0.08 0.06 0.05 0.03 -0.20 -0.14 0.02 -0.09 -0.06 20 8 -0.13 -0.11 -0.02 -0.04 0.01 0.03 -0.04 -0.01 0.02 21 1 -0.04 -0.07 0.01 -0.09 -0.01 0.02 -0.06 -0.01 0.01 19 20 21 A A A Frequencies -- 896.3179 941.8766 948.3014 Red. masses -- 1.8278 1.4607 2.2979 Frc consts -- 0.8652 0.7635 1.2175 IR Inten -- 1.5079 0.2208 8.1259 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.04 0.05 -0.21 0.31 -0.04 -0.02 0.09 -0.02 2 6 -0.01 -0.09 0.03 0.05 -0.09 -0.05 -0.06 0.01 -0.02 3 1 0.28 -0.21 0.08 0.20 -0.29 0.27 0.06 -0.05 0.03 4 1 -0.10 0.26 -0.10 0.13 -0.10 0.25 -0.09 0.15 -0.05 5 6 -0.11 -0.04 0.01 -0.04 0.04 -0.08 -0.03 -0.11 -0.03 6 6 0.07 0.14 -0.05 0.02 -0.02 0.01 0.19 -0.06 0.04 7 1 0.10 0.18 -0.19 0.05 -0.01 -0.03 0.20 -0.02 -0.09 8 1 0.00 -0.04 -0.05 0.09 -0.06 0.01 0.32 -0.22 0.02 9 6 0.00 -0.08 0.02 0.01 0.02 -0.01 0.05 0.09 -0.04 10 1 -0.25 0.00 0.00 0.04 0.01 0.02 0.11 0.08 0.00 11 6 0.06 -0.05 0.01 -0.02 0.01 -0.02 -0.14 0.04 -0.04 12 1 -0.29 0.07 -0.06 0.02 -0.02 0.04 0.02 -0.07 0.09 13 1 -0.06 0.16 -0.02 0.07 -0.02 0.02 0.12 -0.08 0.04 14 1 0.44 0.21 0.00 -0.13 -0.04 0.02 -0.50 -0.16 0.06 15 6 -0.05 -0.02 -0.04 -0.05 0.07 0.08 -0.03 -0.08 0.00 16 1 0.08 0.03 -0.25 0.09 -0.14 0.36 0.04 0.10 -0.41 17 1 0.09 0.06 -0.10 0.08 -0.04 -0.42 0.06 0.08 0.25 18 1 0.04 0.02 0.25 0.05 -0.20 0.32 0.02 0.11 0.21 19 8 -0.01 0.06 0.04 0.00 0.01 -0.01 -0.01 0.09 0.07 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 0.03 0.00 0.00 0.03 0.00 0.00 0.05 0.00 -0.01 22 23 24 A A A Frequencies -- 982.9926 1006.3731 1015.9530 Red. masses -- 1.4474 1.4343 8.2365 Frc consts -- 0.8240 0.8559 5.0089 IR Inten -- 5.0936 2.8175 4.3739 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.16 -0.04 0.37 -0.20 0.08 -0.22 0.26 -0.07 2 6 0.00 0.01 -0.05 -0.06 -0.05 0.07 0.01 0.00 -0.07 3 1 -0.01 -0.03 0.06 0.23 -0.10 -0.05 0.05 -0.10 0.13 4 1 0.04 -0.04 0.08 -0.20 0.36 -0.23 0.07 -0.07 0.14 5 6 0.03 -0.04 -0.05 -0.03 0.05 0.04 0.02 -0.06 -0.05 6 6 -0.04 0.01 0.02 0.01 -0.02 -0.03 -0.09 -0.01 0.00 7 1 -0.25 0.08 -0.01 0.16 -0.10 0.07 -0.24 0.02 0.03 8 1 0.11 -0.09 0.01 0.16 0.04 -0.03 -0.16 0.00 0.01 9 6 -0.03 0.01 0.06 -0.01 0.00 0.05 -0.02 -0.02 0.02 10 1 -0.19 0.05 -0.09 0.13 -0.06 -0.01 0.01 -0.04 -0.01 11 6 0.04 -0.05 -0.10 -0.01 0.03 -0.07 0.03 -0.01 -0.01 12 1 -0.45 -0.05 0.17 -0.02 -0.07 0.15 -0.03 0.00 0.01 13 1 0.52 0.22 0.11 0.35 0.01 0.07 0.06 0.03 0.01 14 1 0.01 0.14 0.22 -0.29 -0.06 0.12 0.07 0.03 0.02 15 6 0.05 -0.02 0.04 0.03 0.06 -0.02 0.01 -0.07 0.02 16 1 -0.09 0.01 0.11 -0.05 -0.04 0.25 -0.02 0.08 -0.24 17 1 -0.09 -0.03 0.23 -0.07 -0.06 -0.15 0.00 0.05 0.32 18 1 -0.04 0.03 -0.21 -0.02 -0.06 -0.23 -0.01 0.10 0.01 19 8 -0.04 0.03 0.03 0.04 -0.02 -0.04 0.47 0.20 -0.06 20 8 0.03 0.00 -0.01 -0.03 0.00 0.01 -0.42 -0.09 0.10 21 1 0.02 0.00 -0.01 -0.01 0.01 0.02 0.20 0.04 0.12 25 26 27 A A A Frequencies -- 1025.2175 1105.9858 1150.7904 Red. masses -- 1.4555 1.9931 1.6016 Frc consts -- 0.9014 1.4364 1.2497 IR Inten -- 1.2606 0.4408 5.5255 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.24 -0.03 0.09 -0.17 0.03 -0.12 0.24 -0.05 2 6 -0.07 -0.04 -0.05 -0.01 0.03 0.05 -0.01 -0.02 -0.06 3 1 0.27 -0.24 0.14 -0.10 0.13 -0.11 0.09 -0.14 0.12 4 1 -0.12 0.31 -0.02 -0.05 0.01 -0.10 0.01 0.08 0.09 5 6 0.02 -0.04 -0.02 -0.02 -0.06 0.01 0.04 0.03 0.09 6 6 0.00 0.02 0.08 0.03 -0.08 0.00 -0.03 0.06 -0.04 7 1 -0.06 0.10 -0.12 -0.41 0.05 0.08 0.14 -0.02 0.03 8 1 -0.05 -0.19 0.06 0.12 0.01 0.00 -0.53 0.28 -0.01 9 6 0.02 -0.01 -0.07 0.16 0.12 -0.03 0.12 -0.01 0.07 10 1 -0.01 0.01 0.05 0.05 0.17 -0.05 0.54 -0.15 0.05 11 6 -0.01 0.00 0.06 -0.10 -0.13 0.03 -0.08 -0.05 -0.02 12 1 0.15 0.05 -0.12 -0.51 0.05 -0.11 -0.25 -0.04 0.04 13 1 -0.31 -0.08 -0.06 -0.26 0.17 -0.03 0.00 0.05 0.02 14 1 0.11 -0.02 -0.13 0.21 0.11 0.02 -0.10 -0.01 0.07 15 6 0.10 0.02 0.01 -0.01 0.08 -0.01 0.00 -0.03 -0.03 16 1 -0.15 -0.01 0.28 0.02 -0.07 0.24 0.01 0.03 -0.15 17 1 -0.17 -0.09 0.19 -0.01 -0.05 -0.29 0.03 0.03 0.05 18 1 -0.06 0.00 -0.47 0.01 -0.13 -0.02 -0.01 0.06 -0.03 19 8 -0.02 0.03 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.01 20 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 21 1 0.03 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1171.9320 1223.3416 1266.9670 Red. masses -- 1.9402 2.5449 1.9251 Frc consts -- 1.5700 2.2440 1.8207 IR Inten -- 5.9745 20.6039 24.2567 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.23 0.04 0.15 -0.07 0.03 0.19 0.12 0.03 2 6 0.05 0.01 0.06 0.02 -0.07 0.01 -0.08 -0.04 0.01 3 1 -0.09 0.11 -0.09 0.20 -0.17 0.09 0.19 -0.09 -0.05 4 1 0.06 -0.17 -0.04 0.06 -0.09 0.10 -0.13 0.27 -0.05 5 6 -0.07 0.01 -0.13 -0.08 0.27 -0.08 0.22 0.10 -0.01 6 6 -0.06 0.15 0.00 -0.07 -0.08 0.03 -0.04 -0.03 0.00 7 1 -0.36 0.30 -0.17 0.27 -0.19 0.02 -0.66 0.16 0.06 8 1 0.31 -0.20 -0.03 0.35 -0.05 0.02 0.15 -0.04 0.00 9 6 0.09 -0.13 0.00 0.03 0.11 -0.04 0.03 -0.04 -0.01 10 1 0.48 -0.25 0.14 0.10 0.09 -0.03 -0.16 0.02 -0.01 11 6 -0.06 0.02 0.00 -0.01 -0.08 0.03 0.00 0.02 0.00 12 1 0.05 -0.03 0.03 -0.21 0.04 -0.10 0.03 0.00 0.01 13 1 0.00 -0.11 0.01 -0.12 0.14 -0.01 -0.01 -0.06 -0.01 14 1 -0.18 -0.09 -0.03 0.20 0.07 0.01 -0.07 -0.04 -0.03 15 6 0.02 -0.01 0.04 0.03 -0.11 0.03 -0.09 -0.03 0.00 16 1 -0.06 0.01 0.08 -0.12 0.11 -0.23 0.15 -0.04 -0.18 17 1 -0.05 -0.01 0.14 0.00 0.05 0.44 0.19 0.13 -0.04 18 1 0.00 0.02 0.01 -0.02 0.25 -0.01 0.01 0.05 0.29 19 8 0.00 0.00 0.02 0.00 -0.04 -0.01 -0.02 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.01 -0.01 -0.01 -0.08 -0.02 -0.01 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1306.9333 1328.7894 1399.2328 Red. masses -- 1.9437 1.5316 1.1381 Frc consts -- 1.9561 1.5933 1.3129 IR Inten -- 13.5415 1.7740 46.1202 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.16 -0.07 -0.02 0.09 0.00 0.02 -0.02 0.00 2 6 0.04 -0.01 -0.08 -0.02 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.11 -0.07 0.19 -0.03 0.04 -0.05 0.06 -0.01 -0.01 4 1 0.11 0.00 0.23 -0.04 0.08 -0.02 -0.01 -0.04 -0.02 5 6 -0.09 0.03 0.24 0.10 -0.07 0.03 0.01 -0.01 -0.02 6 6 0.01 0.01 -0.06 -0.09 0.04 0.01 0.02 0.00 0.01 7 1 -0.33 0.11 0.04 0.33 -0.10 -0.02 -0.05 0.02 0.01 8 1 0.63 -0.12 -0.07 0.50 -0.22 -0.02 -0.08 0.00 0.01 9 6 0.02 -0.04 -0.01 -0.10 0.05 -0.04 -0.03 0.01 0.00 10 1 -0.12 0.01 0.01 0.54 -0.15 0.09 0.12 -0.04 0.01 11 6 -0.01 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.01 0.00 12 1 0.04 0.00 0.01 0.03 0.01 -0.11 0.12 -0.01 -0.07 13 1 0.01 -0.06 0.00 0.07 0.15 0.04 0.13 0.07 0.06 14 1 -0.05 -0.04 -0.04 0.25 0.11 0.00 0.12 0.06 -0.03 15 6 0.02 -0.01 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 16 1 -0.03 0.09 -0.19 0.12 -0.02 -0.07 0.00 -0.01 0.03 17 1 0.01 -0.05 -0.13 0.08 0.02 -0.17 -0.03 0.00 0.03 18 1 -0.05 0.06 -0.25 -0.02 -0.06 0.00 0.02 -0.03 0.06 19 8 0.02 -0.02 -0.04 -0.01 0.01 0.01 0.02 0.05 -0.03 20 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 -0.03 0.03 21 1 -0.20 -0.01 0.04 0.11 0.02 -0.01 -0.93 -0.14 0.11 34 35 36 A A A Frequencies -- 1403.7882 1410.6107 1420.1654 Red. masses -- 1.3083 1.2916 1.2669 Frc consts -- 1.5191 1.5143 1.5055 IR Inten -- 18.1941 16.6152 19.6587 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.21 0.04 -0.12 0.17 0.02 0.23 -0.33 -0.03 2 6 0.04 -0.05 0.04 0.04 -0.05 0.02 -0.06 0.09 -0.03 3 1 -0.17 0.13 -0.20 -0.18 0.10 -0.12 0.37 -0.18 0.21 4 1 -0.06 0.20 -0.17 -0.04 0.21 -0.09 0.06 -0.40 0.12 5 6 0.00 0.01 -0.05 -0.04 0.04 -0.01 0.02 -0.02 -0.02 6 6 -0.02 0.00 0.01 0.07 -0.02 0.00 -0.01 0.00 0.00 7 1 0.11 -0.01 -0.09 -0.22 0.05 0.06 0.03 0.01 -0.06 8 1 -0.01 0.08 0.01 -0.18 0.00 0.01 -0.04 0.08 0.01 9 6 0.02 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 10 1 -0.07 0.02 0.00 0.07 -0.02 0.00 -0.10 0.03 -0.02 11 6 0.04 0.01 -0.01 -0.10 -0.02 0.01 -0.05 0.00 0.00 12 1 -0.18 0.01 0.10 0.40 -0.02 -0.21 0.15 -0.01 -0.05 13 1 -0.20 -0.07 -0.09 0.45 0.14 0.20 0.17 0.01 0.08 14 1 -0.16 -0.08 0.07 0.33 0.17 -0.16 0.10 0.05 -0.08 15 6 0.00 -0.01 0.12 0.01 -0.01 0.03 -0.01 0.00 0.08 16 1 0.09 0.20 -0.39 -0.04 0.08 -0.11 0.12 0.12 -0.29 17 1 0.10 -0.13 -0.38 0.02 -0.05 -0.09 0.08 -0.08 -0.28 18 1 -0.16 0.00 -0.39 -0.04 0.06 -0.11 -0.12 -0.05 -0.31 19 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 20 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.18 -0.03 0.02 0.22 0.03 -0.03 0.07 0.01 0.00 37 38 39 A A A Frequencies -- 1433.9794 1458.1701 1480.6751 Red. masses -- 1.7474 1.0867 1.0692 Frc consts -- 2.1171 1.3614 1.3811 IR Inten -- 2.4419 4.2740 7.3906 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.13 0.01 0.06 0.08 0.01 0.05 0.08 0.01 2 6 0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 3 1 -0.08 0.07 -0.11 0.09 0.02 -0.11 0.03 0.02 -0.08 4 1 -0.02 0.08 -0.07 0.01 -0.11 0.01 0.01 -0.04 0.03 5 6 0.03 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.15 0.03 -0.01 0.00 0.06 -0.04 -0.01 0.00 0.00 7 1 0.47 -0.16 -0.07 0.03 -0.21 0.65 0.01 0.00 -0.02 8 1 0.22 0.04 -0.01 -0.18 -0.63 -0.05 0.04 0.01 0.00 9 6 0.17 -0.04 0.03 0.02 0.00 0.00 0.03 0.00 -0.01 10 1 -0.54 0.19 -0.10 -0.08 0.03 0.00 -0.04 0.02 -0.01 11 6 -0.10 0.02 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.05 12 1 0.14 0.00 -0.07 0.00 0.02 -0.04 0.37 -0.33 0.42 13 1 0.25 -0.11 0.12 -0.04 0.06 -0.01 -0.25 0.00 -0.11 14 1 0.10 0.00 -0.23 -0.07 -0.03 0.04 0.16 0.46 0.47 15 6 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 16 1 0.07 -0.09 0.10 -0.08 0.06 -0.03 -0.05 0.03 -0.02 17 1 -0.01 0.06 0.10 0.01 -0.04 -0.09 -0.06 -0.05 -0.01 18 1 0.03 -0.07 0.09 -0.01 0.08 0.00 0.02 -0.01 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.11 -0.02 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1482.7761 1488.9987 1497.0156 Red. masses -- 1.0502 1.0452 1.0500 Frc consts -- 1.3605 1.3654 1.3864 IR Inten -- 0.5860 5.3029 2.6359 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.36 -0.04 0.09 0.10 0.01 -0.30 0.11 0.01 2 6 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.03 3 1 -0.19 -0.10 0.38 0.02 0.03 -0.10 0.34 -0.03 -0.14 4 1 -0.05 0.25 -0.12 0.02 -0.04 0.08 -0.06 -0.28 -0.39 5 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.02 0.03 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 0.11 0.01 0.03 -0.10 0.00 0.03 -0.09 8 1 -0.05 -0.10 0.00 0.05 0.09 0.00 0.06 0.08 0.00 9 6 0.01 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 10 1 -0.05 0.01 -0.01 -0.10 0.00 -0.03 -0.01 0.00 0.00 11 6 0.00 -0.01 -0.01 0.02 -0.04 0.01 0.00 0.00 0.00 12 1 0.13 -0.02 -0.04 0.24 0.14 -0.42 0.04 0.01 -0.05 13 1 -0.08 0.18 -0.02 -0.10 0.63 0.00 -0.01 0.09 0.00 14 1 -0.07 0.06 0.18 -0.35 -0.08 0.31 -0.05 0.00 0.05 15 6 -0.04 -0.01 0.01 0.01 0.01 0.00 0.00 -0.04 -0.01 16 1 0.33 -0.21 0.10 -0.02 0.05 -0.06 -0.22 -0.05 0.23 17 1 0.31 0.27 0.13 -0.13 -0.08 0.01 0.31 0.13 -0.16 18 1 -0.11 0.03 -0.24 0.04 -0.12 0.05 -0.06 0.50 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1503.7448 1517.0980 2966.6833 Red. masses -- 1.0714 1.0559 1.0686 Frc consts -- 1.4274 1.4318 5.5410 IR Inten -- 5.5216 5.8711 21.3339 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.35 0.04 0.47 0.08 0.02 0.00 0.00 -0.02 2 6 -0.01 -0.02 0.02 -0.02 -0.01 -0.03 0.00 0.00 0.00 3 1 0.19 0.09 -0.37 -0.26 0.10 -0.07 0.00 0.00 0.00 4 1 0.04 -0.26 0.04 0.10 0.12 0.50 0.00 0.00 0.00 5 6 -0.05 0.01 0.02 -0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.07 7 1 -0.05 0.02 0.00 0.05 0.00 -0.06 -0.06 -0.17 -0.08 8 1 -0.01 0.01 0.00 -0.03 0.06 0.00 0.03 -0.04 0.95 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 0.06 0.03 13 1 0.00 -0.03 0.00 0.01 0.01 0.00 0.07 0.01 -0.19 14 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.03 15 6 -0.03 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 16 1 0.48 -0.24 0.03 -0.12 -0.07 0.21 0.00 0.01 0.00 17 1 0.16 0.25 0.28 0.33 0.15 -0.15 0.00 -0.01 0.00 18 1 -0.08 -0.24 -0.28 -0.08 0.42 -0.08 -0.01 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 0.02 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2974.5962 3046.9430 3047.1312 Red. masses -- 1.0562 1.0798 1.0869 Frc consts -- 5.5060 5.9063 5.9460 IR Inten -- 46.2142 29.3125 7.9120 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.03 -0.09 -0.04 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 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 -0.02 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 7 1 -0.01 -0.03 -0.01 0.05 0.15 0.05 0.30 0.85 0.30 8 1 0.01 -0.01 0.21 0.00 0.00 0.02 0.00 -0.03 0.18 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 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 11 6 0.04 0.01 -0.05 -0.02 -0.04 -0.06 0.00 0.01 0.01 12 1 -0.04 -0.21 -0.13 0.18 0.78 0.38 -0.03 -0.14 -0.07 13 1 -0.31 -0.05 0.87 -0.10 -0.03 0.25 0.02 0.01 -0.05 14 1 -0.09 0.14 -0.11 0.16 -0.23 0.13 -0.02 0.04 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.02 17 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.01 -0.01 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 -- 3054.4298 3058.9009 3117.9100 Red. masses -- 1.0353 1.0371 1.0968 Frc consts -- 5.6908 5.7175 6.2821 IR Inten -- 20.1862 14.6122 21.9086 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.32 -0.03 -0.02 0.50 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.00 0.00 0.00 3 1 -0.11 -0.31 -0.14 -0.16 -0.45 -0.21 0.00 0.00 0.00 4 1 0.24 0.05 -0.07 0.38 0.07 -0.11 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 -0.05 -0.13 -0.05 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.10 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.03 12 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.29 -0.16 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.67 0.44 15 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 16 1 0.19 0.42 0.20 -0.11 -0.25 -0.12 0.00 0.00 0.00 17 1 0.27 -0.40 0.15 -0.18 0.26 -0.10 0.00 0.00 0.00 18 1 -0.42 -0.05 0.13 0.28 0.03 -0.08 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 -- 3129.4806 3133.3509 3139.2189 Red. masses -- 1.1020 1.1020 1.1028 Frc consts -- 6.3586 6.3744 6.4030 IR Inten -- 9.0061 29.2733 14.8670 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.37 -0.04 -0.04 0.54 -0.01 -0.01 0.13 2 6 -0.02 -0.03 -0.04 -0.02 -0.04 -0.06 0.01 0.00 -0.01 3 1 0.13 0.37 0.17 0.18 0.51 0.23 0.01 0.03 0.01 4 1 0.12 0.01 -0.04 0.08 0.01 -0.04 -0.12 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.07 0.01 0.00 -0.05 0.00 -0.09 0.01 0.00 16 1 -0.24 -0.52 -0.27 0.17 0.36 0.18 0.07 0.19 0.10 17 1 0.26 -0.36 0.15 -0.21 0.30 -0.13 0.25 -0.39 0.16 18 1 -0.16 0.00 0.05 0.02 -0.01 -0.01 0.77 0.09 -0.25 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 -- 3148.6444 3198.2596 3835.0493 Red. masses -- 1.1018 1.0879 1.0685 Frc consts -- 6.4357 6.5565 9.2589 IR Inten -- 19.2257 11.8545 31.0274 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.20 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.82 0.13 -0.22 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 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.08 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.31 0.94 -0.08 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 0.06 -0.04 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.06 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.03 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.13 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.75 0.65 ------------------- - 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 -- 541.986481551.810961677.84288 X 0.99971 -0.02215 -0.00959 Y 0.02124 0.99608 -0.08588 Z 0.01145 0.08565 0.99626 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15981 0.05581 0.05162 Rotational constants (GHZ): 3.32986 1.16299 1.07563 Zero-point vibrational energy 478227.6 (Joules/Mol) 114.29914 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.68 136.53 164.50 191.84 293.21 (Kelvin) 316.06 355.48 382.80 397.68 473.39 511.18 531.22 608.15 654.24 704.82 857.24 1106.71 1216.74 1289.60 1355.15 1364.39 1414.31 1447.94 1461.73 1475.06 1591.26 1655.73 1686.15 1760.11 1822.88 1880.38 1911.83 2013.18 2019.74 2029.55 2043.30 2063.17 2097.98 2130.36 2133.38 2142.33 2153.87 2163.55 2182.76 4268.39 4279.78 4383.87 4384.14 4394.64 4401.07 4485.97 4502.62 4508.19 4516.63 4530.19 4601.58 5517.77 Zero-point correction= 0.182147 (Hartree/Particle) Thermal correction to Energy= 0.193085 Thermal correction to Enthalpy= 0.194029 Thermal correction to Gibbs Free Energy= 0.145689 Sum of electronic and zero-point Energies= -386.612505 Sum of electronic and thermal Energies= -386.601567 Sum of electronic and thermal Enthalpies= -386.600623 Sum of electronic and thermal Free Energies= -386.648963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.162 38.988 101.738 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.736 Vibrational 119.385 33.027 31.437 Vibration 1 0.595 1.978 4.909 Vibration 2 0.603 1.953 3.557 Vibration 3 0.607 1.938 3.194 Vibration 4 0.613 1.920 2.897 Vibration 5 0.639 1.835 2.099 Vibration 6 0.647 1.811 1.962 Vibration 7 0.661 1.768 1.751 Vibration 8 0.672 1.735 1.622 Vibration 9 0.678 1.717 1.556 Vibration 10 0.712 1.618 1.265 Vibration 11 0.731 1.564 1.143 Vibration 12 0.742 1.535 1.083 Vibration 13 0.785 1.421 0.883 Vibration 14 0.813 1.350 0.782 Vibration 15 0.846 1.272 0.684 Vibration 16 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.971919D-67 -67.012370 -154.301684 Total V=0 0.588005D+17 16.769381 38.612927 Vib (Bot) 0.229467D-80 -80.639279 -185.678803 Vib (Bot) 1 0.433160D+01 0.636649 1.465938 Vib (Bot) 2 0.216487D+01 0.335433 0.772362 Vib (Bot) 3 0.178966D+01 0.252771 0.582027 Vib (Bot) 4 0.152770D+01 0.184038 0.423762 Vib (Bot) 5 0.977015D+00 -0.010099 -0.023253 Vib (Bot) 6 0.900561D+00 -0.045487 -0.104738 Vib (Bot) 7 0.791035D+00 -0.101804 -0.234413 Vib (Bot) 8 0.727842D+00 -0.137963 -0.317672 Vib (Bot) 9 0.696909D+00 -0.156824 -0.361100 Vib (Bot) 10 0.568223D+00 -0.245482 -0.565242 Vib (Bot) 11 0.517498D+00 -0.286091 -0.658749 Vib (Bot) 12 0.493357D+00 -0.306839 -0.706523 Vib (Bot) 13 0.414560D+00 -0.382413 -0.880538 Vib (Bot) 14 0.375681D+00 -0.425180 -0.979014 Vib (Bot) 15 0.338503D+00 -0.470437 -1.083221 Vib (Bot) 16 0.251693D+00 -0.599129 -1.379546 Vib (V=0) 0.138826D+04 3.142472 7.235809 Vib (V=0) 1 0.486037D+01 0.686669 1.581114 Vib (V=0) 2 0.272186D+01 0.434866 1.001317 Vib (V=0) 3 0.235820D+01 0.372580 0.857897 Vib (V=0) 4 0.210744D+01 0.323755 0.745474 Vib (V=0) 5 0.159752D+01 0.203447 0.468455 Vib (V=0) 6 0.153005D+01 0.184707 0.425303 Vib (V=0) 7 0.143581D+01 0.157096 0.361728 Vib (V=0) 8 0.138304D+01 0.140834 0.324281 Vib (V=0) 9 0.135772D+01 0.132810 0.305806 Vib (V=0) 10 0.125689D+01 0.099296 0.228637 Vib (V=0) 11 0.121959D+01 0.086212 0.198512 Vib (V=0) 12 0.120242D+01 0.080058 0.184340 Vib (V=0) 13 0.114951D+01 0.060512 0.139333 Vib (V=0) 14 0.112541D+01 0.051310 0.118147 Vib (V=0) 15 0.110381D+01 0.042894 0.098766 Vib (V=0) 16 0.105978D+01 0.025214 0.058058 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.425242D+06 5.628636 12.960413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000007 -0.000002707 -0.000006005 2 6 0.000000496 0.000004878 0.000012631 3 1 0.000003740 0.000000440 -0.000000023 4 1 -0.000001859 -0.000003822 -0.000000673 5 6 0.000007314 0.000000081 -0.000012731 6 6 -0.000001294 0.000003945 0.000000172 7 1 0.000002906 0.000003380 0.000001612 8 1 -0.000003841 -0.000000879 -0.000001754 9 6 0.000003378 0.000001427 0.000003516 10 1 -0.000000747 -0.000002728 -0.000002142 11 6 -0.000010760 0.000000198 -0.000002520 12 1 0.000001196 0.000003866 0.000001263 13 1 0.000004350 -0.000000005 -0.000003526 14 1 0.000001578 -0.000005183 0.000001836 15 6 0.000006214 -0.000010806 -0.000006600 16 1 -0.000002805 0.000007540 0.000003679 17 1 0.000001926 -0.000000652 -0.000001538 18 1 -0.000008909 0.000003885 0.000003087 19 8 -0.000003709 -0.000002041 0.000005247 20 8 -0.000000157 0.000012881 -0.000008437 21 1 0.000000990 -0.000013698 0.000012905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013698 RMS 0.000005348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018357 RMS 0.000003344 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 --- 0.00076 0.00098 0.00160 0.00286 0.00448 Eigenvalues --- 0.00619 0.00808 0.01373 0.03784 0.04111 Eigenvalues --- 0.04232 0.04456 0.04510 0.04519 0.04641 Eigenvalues --- 0.05569 0.05714 0.06575 0.07325 0.08180 Eigenvalues --- 0.10542 0.11506 0.11943 0.12124 0.12509 Eigenvalues --- 0.12981 0.13054 0.13753 0.13915 0.14437 Eigenvalues --- 0.14770 0.17031 0.17848 0.18253 0.18826 Eigenvalues --- 0.21178 0.25990 0.27826 0.28336 0.30425 Eigenvalues --- 0.31002 0.31315 0.32258 0.32737 0.33549 Eigenvalues --- 0.33927 0.34020 0.34180 0.34219 0.34364 Eigenvalues --- 0.34687 0.34800 0.34981 0.35240 0.36230 Eigenvalues --- 0.44349 0.52729 Angle between quadratic step and forces= 79.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077086 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R2 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R3 2.05641 0.00000 0.00000 0.00001 0.00001 2.05642 R4 2.87796 0.00000 0.00000 -0.00001 -0.00001 2.87795 R5 2.89956 0.00000 0.00000 0.00002 0.00002 2.89958 R6 2.87921 0.00000 0.00000 0.00000 0.00000 2.87920 R7 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R8 2.06864 0.00000 0.00000 0.00000 0.00000 2.06863 R9 2.07949 0.00000 0.00000 0.00000 0.00000 2.07949 R10 2.80851 0.00000 0.00000 0.00001 0.00001 2.80852 R11 2.04388 0.00000 0.00000 0.00001 0.00001 2.04389 R12 2.80395 0.00000 0.00000 -0.00002 -0.00002 2.80393 R13 2.06732 0.00000 0.00000 0.00001 0.00001 2.06733 R14 2.07750 0.00000 0.00000 0.00001 0.00001 2.07751 R15 2.05856 0.00001 0.00000 0.00002 0.00002 2.05858 R16 2.06001 0.00001 0.00000 0.00002 0.00002 2.06003 R17 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R18 2.05788 0.00001 0.00000 0.00003 0.00003 2.05791 R19 2.69064 0.00000 0.00000 -0.00001 -0.00001 2.69063 R20 1.81761 0.00002 0.00000 0.00003 0.00003 1.81765 A1 1.89700 0.00000 0.00000 0.00001 0.00001 1.89701 A2 1.89535 0.00000 0.00000 -0.00002 -0.00002 1.89533 A3 1.92643 0.00000 0.00000 -0.00003 -0.00003 1.92640 A4 1.89221 0.00000 0.00000 0.00005 0.00005 1.89226 A5 1.92244 0.00000 0.00000 -0.00001 -0.00001 1.92244 A6 1.92960 0.00000 0.00000 -0.00001 -0.00001 1.92959 A7 1.92557 0.00000 0.00000 0.00001 0.00001 1.92558 A8 1.94292 0.00000 0.00000 -0.00001 -0.00001 1.94291 A9 1.91895 0.00000 0.00000 0.00002 0.00002 1.91897 A10 1.94681 0.00000 0.00000 -0.00001 -0.00001 1.94680 A11 1.78876 0.00000 0.00000 0.00004 0.00004 1.78879 A12 1.93529 -0.00001 0.00000 -0.00004 -0.00004 1.93525 A13 1.87548 0.00000 0.00000 0.00001 0.00001 1.87549 A14 1.87313 0.00000 0.00000 -0.00004 -0.00004 1.87309 A15 2.02266 -0.00001 0.00000 -0.00007 -0.00007 2.02259 A16 1.84224 0.00000 0.00000 0.00007 0.00007 1.84231 A17 1.91783 0.00000 0.00000 0.00001 0.00001 1.91784 A18 1.92325 0.00000 0.00000 0.00004 0.00004 1.92328 A19 2.06595 0.00000 0.00000 -0.00007 -0.00007 2.06588 A20 2.10149 0.00000 0.00000 0.00010 0.00010 2.10159 A21 2.08126 0.00000 0.00000 0.00000 0.00000 2.08126 A22 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A23 1.95019 0.00001 0.00000 0.00006 0.00006 1.95025 A24 1.95325 0.00000 0.00000 -0.00003 -0.00003 1.95322 A25 1.85308 0.00000 0.00000 -0.00001 -0.00001 1.85307 A26 1.88944 0.00000 0.00000 0.00000 0.00000 1.88944 A27 1.86830 0.00000 0.00000 -0.00002 -0.00002 1.86828 A28 1.91666 0.00000 0.00000 0.00002 0.00002 1.91667 A29 1.93302 0.00000 0.00000 -0.00002 -0.00002 1.93300 A30 1.93382 0.00000 0.00000 -0.00002 -0.00002 1.93380 A31 1.88585 0.00000 0.00000 0.00004 0.00004 1.88589 A32 1.88507 0.00000 0.00000 -0.00007 -0.00007 1.88500 A33 1.90816 0.00000 0.00000 0.00005 0.00005 1.90821 A34 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A35 1.77060 0.00000 0.00000 0.00001 0.00001 1.77061 D1 0.96917 0.00000 0.00000 0.00022 0.00022 0.96938 D2 3.14035 0.00000 0.00000 0.00020 0.00020 3.14055 D3 -0.99117 0.00000 0.00000 0.00015 0.00015 -0.99101 D4 -1.12569 0.00000 0.00000 0.00023 0.00023 -1.12547 D5 1.04549 0.00000 0.00000 0.00022 0.00022 1.04570 D6 -3.08603 0.00000 0.00000 0.00016 0.00016 -3.08586 D7 3.06658 0.00000 0.00000 0.00017 0.00017 3.06675 D8 -1.04543 0.00000 0.00000 0.00016 0.00016 -1.04527 D9 1.10624 0.00000 0.00000 0.00011 0.00011 1.10635 D10 0.98802 0.00000 0.00000 0.00019 0.00019 0.98822 D11 -0.98613 0.00000 0.00000 0.00013 0.00013 -0.98600 D12 3.13991 0.00000 0.00000 0.00017 0.00017 3.14008 D13 -1.18093 0.00000 0.00000 0.00021 0.00021 -1.18072 D14 3.12811 0.00000 0.00000 0.00014 0.00014 3.12825 D15 0.97096 0.00000 0.00000 0.00018 0.00018 0.97114 D16 3.03083 0.00000 0.00000 0.00024 0.00024 3.03107 D17 1.05668 0.00000 0.00000 0.00018 0.00018 1.05686 D18 -1.10047 0.00000 0.00000 0.00021 0.00021 -1.10025 D19 -1.11578 0.00000 0.00000 0.00031 0.00031 -1.11547 D20 3.08592 0.00000 0.00000 0.00026 0.00026 3.08618 D21 0.96524 0.00000 0.00000 0.00022 0.00022 0.96546 D22 1.04338 0.00000 0.00000 0.00031 0.00031 1.04369 D23 -1.03811 0.00000 0.00000 0.00026 0.00026 -1.03785 D24 3.12439 0.00000 0.00000 0.00022 0.00022 3.12462 D25 3.02510 0.00000 0.00000 0.00032 0.00032 3.02542 D26 0.94362 0.00000 0.00000 0.00027 0.00027 0.94389 D27 -1.17707 0.00000 0.00000 0.00023 0.00023 -1.17683 D28 -1.08150 0.00000 0.00000 -0.00002 -0.00002 -1.08152 D29 -3.12903 0.00000 0.00000 -0.00006 -0.00006 -3.12910 D30 1.07463 0.00000 0.00000 -0.00005 -0.00005 1.07458 D31 0.62587 0.00000 0.00000 0.00126 0.00126 0.62714 D32 -2.79691 0.00000 0.00000 0.00141 0.00141 -2.79549 D33 2.75543 0.00000 0.00000 0.00123 0.00123 2.75667 D34 -0.66734 0.00000 0.00000 0.00138 0.00138 -0.66596 D35 -1.50490 0.00000 0.00000 0.00134 0.00134 -1.50356 D36 1.35551 0.00000 0.00000 0.00149 0.00149 1.35700 D37 0.84339 0.00000 0.00000 0.00007 0.00007 0.84346 D38 -1.22644 0.00000 0.00000 0.00004 0.00004 -1.22640 D39 2.96172 0.00000 0.00000 0.00005 0.00005 2.96177 D40 -2.58183 0.00000 0.00000 0.00021 0.00021 -2.58162 D41 1.63152 0.00000 0.00000 0.00018 0.00018 1.63170 D42 -0.46350 0.00000 0.00000 0.00019 0.00019 -0.46331 D43 -1.85272 0.00000 0.00000 -0.00002 -0.00002 -1.85274 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 22:30:07 2018.