Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224524/Gau-51590.inp" -scrdir="/scratch/7224524/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51597. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-rs-15-ts42.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.9121 -1.463 -0.15527 1 -2.37442 -1.61282 -1.14322 1 -1.46797 -2.41029 0.16622 1 -2.69539 -1.18314 0.55237 6 -0.84242 -0.39628 -0.23582 1 -0.1849 -0.33412 0.96251 6 0.36286 -0.64594 -1.13234 1 0.2331 -0.12892 -2.09381 6 1.71045 -0.212 -0.48938 1 2.52347 -0.74054 -1.00197 6 1.98669 1.28901 -0.50917 1 1.19897 1.85485 -0.00796 1 2.9386 1.49643 -0.00918 1 2.05526 1.63836 -1.54618 8 -1.29648 0.90323 -0.49224 8 -2.33399 1.26165 0.46766 1 -1.8528 1.92576 0.99711 1 0.41235 -1.72016 -1.33757 8 1.77169 -0.78111 0.82969 8 0.78137 -0.16078 1.64407 Add virtual bond connecting atoms O20 and H6 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5128 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5228 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.4002 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.1951 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5549 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0969 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5263 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4379 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0964 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4582 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9762 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4243 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4316 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3686 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1865 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8149 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8161 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1594 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.3857 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 115.7769 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 107.5184 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 110.1436 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 113.3769 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 107.8805 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.4321 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 107.6287 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.1908 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 108.3412 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 115.2102 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 107.8054 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 109.491 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 101.9122 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 113.167 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.9097 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 109.735 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 109.6899 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.6283 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3122 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4898 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7728 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 99.9929 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.8154 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.957 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -62.4206 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.4397 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 56.9562 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -173.1836 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 177.4249 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.7149 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 99.1265 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -137.8753 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -18.0859 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -34.4174 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 88.5808 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -151.6298 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 52.8337 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -172.2519 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 159.4747 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -77.5283 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 49.9099 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -77.1358 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) 45.8612 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 173.2994 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 39.8624 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 162.8593 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -69.7024 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 57.5988 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 178.2668 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -62.6404 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 179.9817 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -59.3503 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 59.7425 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -67.0871 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 53.5808 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 172.6737 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -67.6135 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 178.4619 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 60.9984 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 109.7733 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 53.3922 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912098 -1.462998 -0.155265 2 1 0 -2.374421 -1.612821 -1.143223 3 1 0 -1.467969 -2.410293 0.166218 4 1 0 -2.695391 -1.183142 0.552372 5 6 0 -0.842420 -0.396281 -0.235817 6 1 0 -0.184898 -0.334121 0.962506 7 6 0 0.362858 -0.645943 -1.132335 8 1 0 0.233096 -0.128917 -2.093814 9 6 0 1.710450 -0.211999 -0.489376 10 1 0 2.523468 -0.740543 -1.001969 11 6 0 1.986694 1.289010 -0.509174 12 1 0 1.198966 1.854847 -0.007963 13 1 0 2.938604 1.496426 -0.009181 14 1 0 2.055259 1.638364 -1.546177 15 8 0 -1.296476 0.903229 -0.492235 16 8 0 -2.333987 1.261646 0.467661 17 1 0 -1.852797 1.925764 0.997105 18 1 0 0.412351 -1.720162 -1.337571 19 8 0 1.771693 -0.781109 0.829687 20 8 0 0.781373 -0.160783 1.644074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101022 0.000000 3 H 1.094518 1.781082 0.000000 4 H 1.092070 1.778395 1.778083 0.000000 5 C 1.512807 2.156475 2.146902 2.161919 0.000000 6 H 2.346699 3.295934 2.567262 2.681720 1.368275 7 C 2.607234 2.903045 2.855013 3.532663 1.522751 8 H 3.184274 3.147180 3.634012 4.085306 2.163417 9 C 3.847010 4.367607 3.919776 4.630312 2.572041 10 H 4.573084 4.976961 4.481551 5.463365 3.469108 11 C 4.785330 5.276549 5.106436 5.400031 3.304363 12 H 4.550661 5.107116 5.033319 4.970852 3.047417 13 H 5.684087 6.259529 5.891613 6.263970 4.234365 14 H 5.224271 5.509505 5.633565 5.910455 3.775363 15 O 2.468111 2.813585 3.382661 2.720498 1.400230 16 O 2.826608 3.295321 3.784705 2.472808 2.338456 17 H 3.579830 4.168295 4.431688 3.251622 2.816532 18 H 2.620505 2.795602 2.504649 3.676729 2.130956 19 O 3.873683 4.666303 3.686440 4.493704 2.849031 20 O 3.491156 4.453816 3.507691 3.784827 2.495226 6 7 8 9 10 6 H 0.000000 7 C 2.187608 0.000000 8 H 3.091589 1.099362 0.000000 9 C 2.390652 1.554898 2.182590 0.000000 10 H 3.370399 2.166606 2.609984 1.096863 0.000000 11 C 3.084835 2.601772 2.756212 1.526346 2.156399 12 H 2.765587 2.866573 3.036280 2.182940 3.078701 13 H 3.748512 3.533509 3.782487 2.158163 2.482337 14 H 3.899037 2.872898 2.596819 2.158603 2.484870 15 O 2.209731 2.358612 2.443352 3.207077 4.189724 16 O 2.722118 3.670403 3.883907 4.409651 5.455588 17 H 2.808944 4.007158 4.257516 4.413206 5.500653 18 H 2.751031 1.094768 1.770903 2.163112 2.351403 19 O 2.011389 2.419218 3.367416 1.437903 1.980347 20 O 1.195099 2.849383 3.778019 2.327534 3.220646 11 12 13 14 15 11 C 0.000000 12 H 1.091741 0.000000 13 H 1.095056 1.776178 0.000000 14 H 1.096414 1.773754 1.778427 0.000000 15 O 3.305801 2.714282 4.303618 3.589616 0.000000 16 O 4.429813 3.613843 5.299313 4.843856 1.458181 17 H 4.173251 3.213790 4.914719 4.671593 1.890292 18 H 3.495699 3.894523 4.300350 3.744644 3.242971 19 O 2.474705 2.824524 2.693055 3.402791 3.741408 20 O 2.862023 2.639389 3.183275 3.877811 3.164395 16 17 18 19 20 16 O 0.000000 17 H 0.976170 0.000000 18 H 4.437614 4.886142 0.000000 19 O 4.600056 4.526822 2.725186 0.000000 20 O 3.621149 3.422148 3.384974 1.424347 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912098 -1.462998 -0.155265 2 1 0 -2.374421 -1.612821 -1.143223 3 1 0 -1.467969 -2.410293 0.166218 4 1 0 -2.695391 -1.183142 0.552372 5 6 0 -0.842420 -0.396281 -0.235817 6 1 0 -0.184898 -0.334121 0.962506 7 6 0 0.362858 -0.645943 -1.132335 8 1 0 0.233096 -0.128917 -2.093814 9 6 0 1.710450 -0.211999 -0.489376 10 1 0 2.523468 -0.740543 -1.001969 11 6 0 1.986694 1.289010 -0.509174 12 1 0 1.198966 1.854847 -0.007963 13 1 0 2.938604 1.496426 -0.009181 14 1 0 2.055259 1.638364 -1.546177 15 8 0 -1.296476 0.903229 -0.492235 16 8 0 -2.333987 1.261646 0.467661 17 1 0 -1.852797 1.925764 0.997105 18 1 0 0.412351 -1.720162 -1.337571 19 8 0 1.771693 -0.781109 0.829687 20 8 0 0.781373 -0.160783 1.644074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2630894 1.1284324 1.0571150 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.3104677918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.2983596976 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-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) = -497.824320522 A.U. after 18 cycles NFock= 18 Conv=0.93D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.90113139D+02 **** Warning!!: The largest beta MO coefficient is 0.92812346D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-01 8.87D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-02 1.61D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D-04 3.30D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.52D-06 4.39D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-07 4.50D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-09 3.99D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.25D-11 5.04D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-13 4.41D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-14 7.99D-09. 19 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.22D-14 1.51D-08. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-14 5.98D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.02D-14 9.77D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 5.36D-09. 6 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.54D-14 1.06D-08. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.83D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 519 with 63 vectors. 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34723 -19.33057 -19.31217 -19.29998 -10.37519 Alpha occ. eigenvalues -- -10.35682 -10.31211 -10.29666 -10.28213 -1.24919 Alpha occ. eigenvalues -- -1.21952 -1.05053 -0.98812 -0.89999 -0.85164 Alpha occ. eigenvalues -- -0.80616 -0.71294 -0.69553 -0.63517 -0.61951 Alpha occ. eigenvalues -- -0.58392 -0.57453 -0.55479 -0.54262 -0.52132 Alpha occ. eigenvalues -- -0.50935 -0.50085 -0.49871 -0.47897 -0.46651 Alpha occ. eigenvalues -- -0.45315 -0.43685 -0.41776 -0.41421 -0.39337 Alpha occ. eigenvalues -- -0.34585 -0.29522 Alpha virt. eigenvalues -- 0.02798 0.03191 0.03525 0.04294 0.04927 Alpha virt. eigenvalues -- 0.05323 0.05648 0.06446 0.07255 0.07495 Alpha virt. eigenvalues -- 0.08061 0.08200 0.08802 0.10083 0.10896 Alpha virt. eigenvalues -- 0.11342 0.11627 0.12199 0.12920 0.13233 Alpha virt. eigenvalues -- 0.13255 0.13838 0.14107 0.14342 0.14674 Alpha virt. eigenvalues -- 0.14762 0.15858 0.16003 0.17217 0.17643 Alpha virt. eigenvalues -- 0.18134 0.18735 0.19159 0.19478 0.20497 Alpha virt. eigenvalues -- 0.20761 0.21371 0.21895 0.22163 0.22763 Alpha virt. eigenvalues -- 0.23144 0.23744 0.24151 0.25129 0.25498 Alpha virt. eigenvalues -- 0.25683 0.26308 0.26936 0.27649 0.28504 Alpha virt. eigenvalues -- 0.28554 0.28951 0.29978 0.30267 0.30769 Alpha virt. eigenvalues -- 0.31438 0.31752 0.32210 0.33129 0.33277 Alpha virt. eigenvalues -- 0.34111 0.34512 0.34642 0.35435 0.35719 Alpha virt. eigenvalues -- 0.36075 0.36577 0.36934 0.37288 0.37533 Alpha virt. eigenvalues -- 0.38485 0.38758 0.39043 0.39818 0.40202 Alpha virt. eigenvalues -- 0.40556 0.41006 0.41604 0.41863 0.42304 Alpha virt. eigenvalues -- 0.42746 0.43338 0.43586 0.44609 0.44858 Alpha virt. eigenvalues -- 0.45253 0.45334 0.46271 0.46801 0.47087 Alpha virt. eigenvalues -- 0.47427 0.47793 0.49163 0.49340 0.50276 Alpha virt. eigenvalues -- 0.50389 0.50823 0.52094 0.52310 0.52699 Alpha virt. eigenvalues -- 0.52877 0.53135 0.54205 0.55034 0.55187 Alpha virt. eigenvalues -- 0.55783 0.56244 0.57105 0.57480 0.58493 Alpha virt. eigenvalues -- 0.58773 0.59362 0.59690 0.60515 0.61135 Alpha virt. eigenvalues -- 0.62121 0.63069 0.63201 0.63755 0.64161 Alpha virt. eigenvalues -- 0.65139 0.66003 0.66763 0.67577 0.68586 Alpha virt. eigenvalues -- 0.70313 0.71063 0.71777 0.72282 0.72862 Alpha virt. eigenvalues -- 0.74416 0.75359 0.75985 0.76592 0.77423 Alpha virt. eigenvalues -- 0.77483 0.78122 0.78819 0.79114 0.79532 Alpha virt. eigenvalues -- 0.80883 0.81369 0.81939 0.82420 0.83709 Alpha virt. eigenvalues -- 0.84006 0.84586 0.85145 0.85855 0.86561 Alpha virt. eigenvalues -- 0.87076 0.87653 0.88225 0.88572 0.88903 Alpha virt. eigenvalues -- 0.89683 0.90807 0.91120 0.91800 0.92423 Alpha virt. eigenvalues -- 0.93430 0.93993 0.95260 0.95692 0.96114 Alpha virt. eigenvalues -- 0.96713 0.97045 0.97406 0.98025 0.98674 Alpha virt. eigenvalues -- 0.98893 0.99429 1.00452 1.01334 1.01684 Alpha virt. eigenvalues -- 1.02093 1.03069 1.03492 1.03795 1.04215 Alpha virt. eigenvalues -- 1.05441 1.06007 1.07158 1.07852 1.08352 Alpha virt. eigenvalues -- 1.09371 1.09899 1.10614 1.11717 1.12390 Alpha virt. eigenvalues -- 1.12411 1.13124 1.13675 1.14600 1.15723 Alpha virt. eigenvalues -- 1.16067 1.16292 1.17622 1.18091 1.18687 Alpha virt. eigenvalues -- 1.19119 1.20291 1.20679 1.21528 1.22677 Alpha virt. eigenvalues -- 1.23532 1.23700 1.24759 1.25386 1.26725 Alpha virt. eigenvalues -- 1.27228 1.27558 1.29103 1.29808 1.30691 Alpha virt. eigenvalues -- 1.31115 1.31532 1.32805 1.33555 1.34973 Alpha virt. eigenvalues -- 1.35775 1.35962 1.37443 1.38062 1.38727 Alpha virt. eigenvalues -- 1.39428 1.40723 1.41109 1.42166 1.43246 Alpha virt. eigenvalues -- 1.44107 1.45208 1.45684 1.46209 1.47601 Alpha virt. eigenvalues -- 1.47938 1.48813 1.49080 1.49789 1.51094 Alpha virt. eigenvalues -- 1.51362 1.52423 1.53533 1.54252 1.54370 Alpha virt. eigenvalues -- 1.55434 1.55972 1.56680 1.57770 1.57946 Alpha virt. eigenvalues -- 1.58990 1.59831 1.60041 1.61507 1.61696 Alpha virt. eigenvalues -- 1.62379 1.63223 1.63568 1.64203 1.64547 Alpha virt. eigenvalues -- 1.65376 1.66227 1.66715 1.67659 1.68079 Alpha virt. eigenvalues -- 1.68753 1.69251 1.70455 1.71470 1.72244 Alpha virt. eigenvalues -- 1.73792 1.74094 1.74772 1.75195 1.76222 Alpha virt. eigenvalues -- 1.76734 1.77401 1.78600 1.79416 1.81042 Alpha virt. eigenvalues -- 1.81529 1.83408 1.83797 1.84340 1.85583 Alpha virt. eigenvalues -- 1.86806 1.87475 1.87900 1.88926 1.89637 Alpha virt. eigenvalues -- 1.90711 1.91037 1.92060 1.93364 1.93596 Alpha virt. eigenvalues -- 1.94923 1.96933 1.98038 1.99192 2.00495 Alpha virt. eigenvalues -- 2.01013 2.02519 2.02889 2.04871 2.05816 Alpha virt. eigenvalues -- 2.07999 2.08743 2.09780 2.10825 2.11313 Alpha virt. eigenvalues -- 2.12057 2.12206 2.12915 2.14270 2.14627 Alpha virt. eigenvalues -- 2.16195 2.17740 2.19888 2.20439 2.21123 Alpha virt. eigenvalues -- 2.23035 2.23690 2.23947 2.24787 2.25953 Alpha virt. eigenvalues -- 2.27449 2.29042 2.30238 2.32103 2.33500 Alpha virt. eigenvalues -- 2.34817 2.36155 2.36439 2.38478 2.39330 Alpha virt. eigenvalues -- 2.39663 2.42491 2.42970 2.43485 2.46614 Alpha virt. eigenvalues -- 2.47108 2.48454 2.49638 2.50203 2.52484 Alpha virt. eigenvalues -- 2.55138 2.57664 2.60100 2.61058 2.62920 Alpha virt. eigenvalues -- 2.63288 2.65707 2.66317 2.66696 2.67630 Alpha virt. eigenvalues -- 2.69971 2.70340 2.71625 2.74871 2.76389 Alpha virt. eigenvalues -- 2.78892 2.80634 2.81781 2.83277 2.84330 Alpha virt. eigenvalues -- 2.86309 2.87666 2.89280 2.90555 2.92186 Alpha virt. eigenvalues -- 2.95510 2.98394 2.99644 3.01376 3.01539 Alpha virt. eigenvalues -- 3.02697 3.06491 3.08204 3.10427 3.12510 Alpha virt. eigenvalues -- 3.13613 3.15557 3.16773 3.18102 3.21022 Alpha virt. eigenvalues -- 3.21613 3.24482 3.26314 3.27174 3.28559 Alpha virt. eigenvalues -- 3.30859 3.31889 3.32836 3.33432 3.37349 Alpha virt. eigenvalues -- 3.38464 3.40218 3.42252 3.43693 3.45324 Alpha virt. eigenvalues -- 3.46865 3.47813 3.48114 3.48352 3.49278 Alpha virt. eigenvalues -- 3.50170 3.51187 3.52638 3.53960 3.54725 Alpha virt. eigenvalues -- 3.55789 3.57003 3.58390 3.59322 3.60428 Alpha virt. eigenvalues -- 3.63514 3.63878 3.65596 3.65779 3.68033 Alpha virt. eigenvalues -- 3.68826 3.69225 3.70876 3.71923 3.73652 Alpha virt. eigenvalues -- 3.75116 3.75590 3.75939 3.77166 3.79056 Alpha virt. eigenvalues -- 3.79955 3.81151 3.81576 3.85306 3.86703 Alpha virt. eigenvalues -- 3.88429 3.88912 3.90822 3.91856 3.93318 Alpha virt. eigenvalues -- 3.94956 3.96236 3.98506 3.99324 4.00126 Alpha virt. eigenvalues -- 4.00480 4.01019 4.02543 4.04017 4.05197 Alpha virt. eigenvalues -- 4.05858 4.07606 4.08957 4.10458 4.10926 Alpha virt. eigenvalues -- 4.11845 4.14514 4.14744 4.17470 4.18348 Alpha virt. eigenvalues -- 4.20178 4.20889 4.22759 4.23523 4.26687 Alpha virt. eigenvalues -- 4.28019 4.29113 4.30700 4.33042 4.35242 Alpha virt. eigenvalues -- 4.35289 4.36790 4.37665 4.39529 4.41968 Alpha virt. eigenvalues -- 4.42496 4.45486 4.45983 4.47084 4.47758 Alpha virt. eigenvalues -- 4.50946 4.51698 4.52978 4.55354 4.56706 Alpha virt. eigenvalues -- 4.57488 4.57738 4.59716 4.61039 4.61522 Alpha virt. eigenvalues -- 4.63271 4.64126 4.65891 4.68411 4.69240 Alpha virt. eigenvalues -- 4.70217 4.72593 4.72773 4.75513 4.76262 Alpha virt. eigenvalues -- 4.77392 4.80266 4.82874 4.84622 4.85574 Alpha virt. eigenvalues -- 4.88322 4.90868 4.92357 4.93827 4.96170 Alpha virt. eigenvalues -- 4.97472 4.98959 5.00677 5.01006 5.02248 Alpha virt. eigenvalues -- 5.04744 5.05087 5.06632 5.08230 5.09385 Alpha virt. eigenvalues -- 5.10626 5.13525 5.14331 5.16164 5.16972 Alpha virt. eigenvalues -- 5.17148 5.19904 5.21421 5.21745 5.24138 Alpha virt. eigenvalues -- 5.26473 5.28221 5.30457 5.31973 5.33679 Alpha virt. eigenvalues -- 5.36065 5.38950 5.40651 5.41730 5.44268 Alpha virt. eigenvalues -- 5.47365 5.48585 5.49936 5.51632 5.54161 Alpha virt. eigenvalues -- 5.57419 5.61926 5.63329 5.65045 5.67138 Alpha virt. eigenvalues -- 5.71488 5.76463 5.79037 5.83596 5.84818 Alpha virt. eigenvalues -- 5.89197 5.89329 5.93673 5.94323 5.95751 Alpha virt. eigenvalues -- 5.99440 6.04368 6.06478 6.08669 6.14017 Alpha virt. eigenvalues -- 6.22573 6.23938 6.28624 6.30806 6.35184 Alpha virt. eigenvalues -- 6.38243 6.43220 6.44781 6.48556 6.49274 Alpha virt. eigenvalues -- 6.53867 6.55454 6.57823 6.58122 6.59623 Alpha virt. eigenvalues -- 6.63513 6.66658 6.68540 6.70129 6.71021 Alpha virt. eigenvalues -- 6.73120 6.77431 6.78416 6.78957 6.85596 Alpha virt. eigenvalues -- 6.88011 6.91131 6.93601 6.95724 6.97567 Alpha virt. eigenvalues -- 6.98499 7.00029 7.03137 7.04195 7.07026 Alpha virt. eigenvalues -- 7.08688 7.09693 7.13722 7.16135 7.20269 Alpha virt. eigenvalues -- 7.26452 7.31086 7.33354 7.39854 7.46104 Alpha virt. eigenvalues -- 7.50000 7.55440 7.56629 7.67281 7.77944 Alpha virt. eigenvalues -- 7.78934 7.96317 7.97724 8.16015 8.33732 Alpha virt. eigenvalues -- 8.40978 14.11343 14.82452 15.09563 15.66278 Alpha virt. eigenvalues -- 16.98985 17.13969 17.88184 18.81179 18.85978 Beta occ. eigenvalues -- -19.34492 -19.33043 -19.31081 -19.29002 -10.36771 Beta occ. eigenvalues -- -10.35648 -10.31224 -10.29637 -10.28211 -1.24502 Beta occ. eigenvalues -- -1.20817 -1.04557 -0.97143 -0.89221 -0.84656 Beta occ. eigenvalues -- -0.80456 -0.70562 -0.68160 -0.62587 -0.61218 Beta occ. eigenvalues -- -0.58051 -0.56623 -0.54590 -0.53669 -0.51481 Beta occ. eigenvalues -- -0.50483 -0.49412 -0.48645 -0.47151 -0.46128 Beta occ. eigenvalues -- -0.44297 -0.43245 -0.41111 -0.40639 -0.37479 Beta occ. eigenvalues -- -0.33043 Beta virt. eigenvalues -- -0.04035 0.03066 0.03321 0.03737 0.04560 Beta virt. eigenvalues -- 0.05052 0.05428 0.05857 0.06704 0.07483 Beta virt. eigenvalues -- 0.07636 0.08275 0.08376 0.09025 0.10348 Beta virt. eigenvalues -- 0.11011 0.11490 0.11856 0.12427 0.13105 Beta virt. eigenvalues -- 0.13370 0.13673 0.13964 0.14328 0.14504 Beta virt. eigenvalues -- 0.14838 0.14954 0.16019 0.16157 0.17338 Beta virt. eigenvalues -- 0.17783 0.18342 0.18941 0.19356 0.19614 Beta virt. eigenvalues -- 0.20703 0.21178 0.21490 0.22224 0.22438 Beta virt. eigenvalues -- 0.22891 0.23348 0.23982 0.24374 0.25349 Beta virt. eigenvalues -- 0.25756 0.25975 0.26473 0.27114 0.27776 Beta virt. eigenvalues -- 0.28651 0.28774 0.29117 0.30248 0.30409 Beta virt. eigenvalues -- 0.31032 0.31537 0.31986 0.32454 0.33302 Beta virt. eigenvalues -- 0.33526 0.34299 0.34730 0.34846 0.35688 Beta virt. eigenvalues -- 0.35846 0.36323 0.36775 0.37141 0.37415 Beta virt. eigenvalues -- 0.37720 0.38643 0.38958 0.39255 0.40102 Beta virt. eigenvalues -- 0.40585 0.40748 0.41257 0.41756 0.42105 Beta virt. eigenvalues -- 0.42542 0.42964 0.43480 0.43768 0.44721 Beta virt. eigenvalues -- 0.45016 0.45366 0.45660 0.46359 0.46938 Beta virt. eigenvalues -- 0.47281 0.47546 0.47914 0.49290 0.49512 Beta virt. eigenvalues -- 0.50360 0.50530 0.50981 0.52265 0.52641 Beta virt. eigenvalues -- 0.52947 0.53163 0.53484 0.54360 0.55181 Beta virt. eigenvalues -- 0.55343 0.55889 0.56390 0.57282 0.57620 Beta virt. eigenvalues -- 0.58606 0.58903 0.59494 0.59858 0.60686 Beta virt. eigenvalues -- 0.61261 0.62390 0.63212 0.63314 0.63874 Beta virt. eigenvalues -- 0.64318 0.65281 0.66114 0.66863 0.67686 Beta virt. eigenvalues -- 0.68716 0.70451 0.71148 0.71884 0.72526 Beta virt. eigenvalues -- 0.72983 0.74493 0.75466 0.76121 0.76714 Beta virt. eigenvalues -- 0.77495 0.77534 0.78327 0.78913 0.79203 Beta virt. eigenvalues -- 0.79610 0.80967 0.81498 0.81989 0.82555 Beta virt. eigenvalues -- 0.83778 0.84096 0.84675 0.85333 0.85963 Beta virt. eigenvalues -- 0.86674 0.87156 0.87725 0.88310 0.88683 Beta virt. eigenvalues -- 0.88996 0.89802 0.90969 0.91279 0.91939 Beta virt. eigenvalues -- 0.92541 0.93551 0.94109 0.95405 0.95784 Beta virt. eigenvalues -- 0.96238 0.96802 0.97175 0.97538 0.98158 Beta virt. eigenvalues -- 0.98849 0.99000 0.99557 1.00587 1.01519 Beta virt. eigenvalues -- 1.01725 1.02172 1.03134 1.03671 1.03926 Beta virt. eigenvalues -- 1.04328 1.05639 1.06093 1.07242 1.07939 Beta virt. eigenvalues -- 1.08451 1.09476 1.10019 1.10670 1.11795 Beta virt. eigenvalues -- 1.12482 1.12555 1.13181 1.13725 1.14721 Beta virt. eigenvalues -- 1.15801 1.16163 1.16363 1.17728 1.18172 Beta virt. eigenvalues -- 1.18848 1.19170 1.20329 1.20733 1.21591 Beta virt. eigenvalues -- 1.22870 1.23618 1.23814 1.24899 1.25540 Beta virt. eigenvalues -- 1.26794 1.27308 1.27623 1.29249 1.29882 Beta virt. eigenvalues -- 1.30745 1.31238 1.31610 1.32872 1.33608 Beta virt. eigenvalues -- 1.35092 1.35830 1.36056 1.37587 1.38106 Beta virt. eigenvalues -- 1.38892 1.39497 1.40811 1.41180 1.42240 Beta virt. eigenvalues -- 1.43386 1.44168 1.45396 1.45795 1.46372 Beta virt. eigenvalues -- 1.47670 1.48246 1.48872 1.49244 1.49923 Beta virt. eigenvalues -- 1.51214 1.51456 1.52508 1.53596 1.54405 Beta virt. eigenvalues -- 1.54546 1.55590 1.56081 1.56769 1.57846 Beta virt. eigenvalues -- 1.58107 1.59117 1.59950 1.60195 1.61690 Beta virt. eigenvalues -- 1.61882 1.62581 1.63342 1.63698 1.64394 Beta virt. eigenvalues -- 1.64698 1.65458 1.66352 1.67084 1.67789 Beta virt. eigenvalues -- 1.68223 1.68816 1.69385 1.70620 1.71636 Beta virt. eigenvalues -- 1.72445 1.74041 1.74252 1.74995 1.75331 Beta virt. eigenvalues -- 1.76310 1.76822 1.77580 1.78751 1.79517 Beta virt. eigenvalues -- 1.81217 1.81710 1.83609 1.83970 1.84500 Beta virt. eigenvalues -- 1.85716 1.86965 1.87627 1.87981 1.89159 Beta virt. eigenvalues -- 1.89798 1.90884 1.91211 1.92171 1.93526 Beta virt. eigenvalues -- 1.93729 1.95028 1.97142 1.98265 1.99317 Beta virt. eigenvalues -- 2.00647 2.01219 2.02658 2.03152 2.04949 Beta virt. eigenvalues -- 2.06040 2.08127 2.08858 2.09906 2.11023 Beta virt. eigenvalues -- 2.11625 2.12261 2.12374 2.13033 2.14445 Beta virt. eigenvalues -- 2.14717 2.16374 2.17901 2.20186 2.20644 Beta virt. eigenvalues -- 2.21275 2.23214 2.23875 2.24037 2.25042 Beta virt. eigenvalues -- 2.26268 2.27648 2.29292 2.30435 2.32377 Beta virt. eigenvalues -- 2.33807 2.35076 2.36304 2.36585 2.38745 Beta virt. eigenvalues -- 2.39556 2.39909 2.42679 2.43159 2.43905 Beta virt. eigenvalues -- 2.46833 2.47471 2.48679 2.50037 2.50523 Beta virt. eigenvalues -- 2.52821 2.55513 2.57918 2.60283 2.61460 Beta virt. eigenvalues -- 2.63182 2.63429 2.65940 2.66625 2.66958 Beta virt. eigenvalues -- 2.67984 2.70187 2.70665 2.71855 2.75045 Beta virt. eigenvalues -- 2.76615 2.79300 2.80834 2.82098 2.83601 Beta virt. eigenvalues -- 2.84582 2.86521 2.87830 2.89565 2.90976 Beta virt. eigenvalues -- 2.92412 2.95970 2.98700 3.00040 3.01585 Beta virt. eigenvalues -- 3.01772 3.03183 3.06853 3.08579 3.10679 Beta virt. eigenvalues -- 3.12765 3.13885 3.15784 3.17000 3.18304 Beta virt. eigenvalues -- 3.21437 3.21956 3.24859 3.26710 3.27394 Beta virt. eigenvalues -- 3.28710 3.31198 3.32182 3.33188 3.33754 Beta virt. eigenvalues -- 3.37515 3.38767 3.40530 3.42646 3.43918 Beta virt. eigenvalues -- 3.45468 3.46985 3.48196 3.48261 3.48695 Beta virt. eigenvalues -- 3.49687 3.50348 3.51432 3.52955 3.54369 Beta virt. eigenvalues -- 3.54926 3.56263 3.57436 3.58583 3.59766 Beta virt. eigenvalues -- 3.60620 3.63861 3.64305 3.65897 3.65967 Beta virt. eigenvalues -- 3.68245 3.69023 3.69390 3.71325 3.72133 Beta virt. eigenvalues -- 3.73924 3.75310 3.75772 3.76235 3.77314 Beta virt. eigenvalues -- 3.79266 3.80428 3.81298 3.81859 3.85504 Beta virt. eigenvalues -- 3.86950 3.88700 3.89273 3.91045 3.92346 Beta virt. eigenvalues -- 3.93620 3.95321 3.96742 3.98677 3.99656 Beta virt. eigenvalues -- 4.00416 4.00788 4.01679 4.02863 4.04309 Beta virt. eigenvalues -- 4.05368 4.06233 4.07919 4.09167 4.10665 Beta virt. eigenvalues -- 4.11225 4.12161 4.14685 4.14973 4.17765 Beta virt. eigenvalues -- 4.19073 4.20460 4.21389 4.23206 4.24236 Beta virt. eigenvalues -- 4.26844 4.28344 4.29306 4.30854 4.33389 Beta virt. eigenvalues -- 4.35466 4.35589 4.36961 4.37885 4.39693 Beta virt. eigenvalues -- 4.42124 4.42627 4.45671 4.46171 4.47234 Beta virt. eigenvalues -- 4.47963 4.51193 4.52005 4.53328 4.55654 Beta virt. eigenvalues -- 4.57006 4.57668 4.58265 4.60067 4.61204 Beta virt. eigenvalues -- 4.61723 4.63418 4.64331 4.66096 4.68597 Beta virt. eigenvalues -- 4.69709 4.70510 4.72878 4.72929 4.75968 Beta virt. eigenvalues -- 4.76433 4.77556 4.80409 4.83163 4.84939 Beta virt. eigenvalues -- 4.85892 4.88359 4.91189 4.92646 4.94006 Beta virt. eigenvalues -- 4.96325 4.97981 4.99067 5.01170 5.01261 Beta virt. eigenvalues -- 5.02367 5.04876 5.05300 5.06861 5.08777 Beta virt. eigenvalues -- 5.09535 5.10744 5.13731 5.14486 5.16408 Beta virt. eigenvalues -- 5.17110 5.17369 5.20107 5.21629 5.22077 Beta virt. eigenvalues -- 5.24257 5.26887 5.28479 5.30624 5.32190 Beta virt. eigenvalues -- 5.33895 5.36193 5.39024 5.40863 5.41928 Beta virt. eigenvalues -- 5.44664 5.47607 5.48775 5.50036 5.51824 Beta virt. eigenvalues -- 5.54430 5.57689 5.62065 5.63641 5.65377 Beta virt. eigenvalues -- 5.67548 5.72400 5.76969 5.79686 5.83695 Beta virt. eigenvalues -- 5.85180 5.89264 5.89469 5.93870 5.94468 Beta virt. eigenvalues -- 5.95873 5.99699 6.04478 6.06790 6.08965 Beta virt. eigenvalues -- 6.14217 6.22821 6.24563 6.29201 6.31330 Beta virt. eigenvalues -- 6.35888 6.38603 6.43330 6.45073 6.48779 Beta virt. eigenvalues -- 6.50081 6.54050 6.55778 6.57951 6.58418 Beta virt. eigenvalues -- 6.60209 6.63925 6.66996 6.69314 6.70926 Beta virt. eigenvalues -- 6.71653 6.73515 6.77956 6.78699 6.79347 Beta virt. eigenvalues -- 6.85916 6.88375 6.92160 6.93701 6.96542 Beta virt. eigenvalues -- 6.98097 6.98794 7.00463 7.04236 7.05058 Beta virt. eigenvalues -- 7.07673 7.09352 7.10686 7.14644 7.16542 Beta virt. eigenvalues -- 7.21077 7.28219 7.31648 7.34681 7.41154 Beta virt. eigenvalues -- 7.46572 7.51321 7.56803 7.57478 7.67593 Beta virt. eigenvalues -- 7.78314 7.80089 7.97708 7.99824 8.16170 Beta virt. eigenvalues -- 8.33925 8.41456 14.12582 14.82659 15.09757 Beta virt. eigenvalues -- 15.66504 16.99597 17.14054 17.88254 18.81530 Beta virt. eigenvalues -- 18.86185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.370634 0.401451 0.421122 0.451517 -0.365187 -0.054443 2 H 0.401451 0.354534 0.003764 0.004125 -0.019350 0.003653 3 H 0.421122 0.003764 0.355766 0.014286 -0.000542 -0.014781 4 H 0.451517 0.004125 0.014286 0.366774 -0.069540 -0.022385 5 C -0.365187 -0.019350 -0.000542 -0.069540 5.874276 0.139829 6 H -0.054443 0.003653 -0.014781 -0.022385 0.139829 0.559061 7 C -0.083528 -0.014877 -0.020155 -0.001137 -0.126833 -0.068517 8 H -0.021624 0.002797 -0.002282 -0.002832 -0.001193 0.008406 9 C -0.009156 0.001208 0.001898 -0.009067 0.087123 -0.006841 10 H 0.000767 -0.000054 0.001379 -0.000561 0.009775 -0.001027 11 C 0.000868 -0.000736 0.002086 0.000886 -0.075626 -0.007993 12 H -0.001623 -0.000171 0.000366 -0.000273 0.006880 0.003707 13 H -0.000257 -0.000024 0.000018 0.000064 -0.005124 -0.001031 14 H 0.000668 0.000023 -0.000248 0.000181 0.001189 0.001083 15 O -0.013549 -0.017980 -0.004979 0.003541 -0.207376 0.005393 16 O 0.011916 -0.001943 0.000360 -0.019117 -0.135663 0.020109 17 H -0.009334 0.000637 -0.001337 -0.001131 0.002770 0.020612 18 H -0.013395 -0.005173 -0.012318 -0.000281 -0.070989 0.015557 19 O -0.002104 0.000368 -0.000420 0.001353 0.051501 0.043491 20 O -0.005499 -0.000825 -0.003274 -0.001604 -0.183446 0.004211 7 8 9 10 11 12 1 C -0.083528 -0.021624 -0.009156 0.000767 0.000868 -0.001623 2 H -0.014877 0.002797 0.001208 -0.000054 -0.000736 -0.000171 3 H -0.020155 -0.002282 0.001898 0.001379 0.002086 0.000366 4 H -0.001137 -0.002832 -0.009067 -0.000561 0.000886 -0.000273 5 C -0.126833 -0.001193 0.087123 0.009775 -0.075626 0.006880 6 H -0.068517 0.008406 -0.006841 -0.001027 -0.007993 0.003707 7 C 6.010924 0.271731 0.040673 -0.106370 0.060777 -0.057383 8 H 0.271731 0.404762 0.020553 -0.003358 0.019039 0.007709 9 C 0.040673 0.020553 5.667487 0.330120 -0.198963 -0.053117 10 H -0.106370 -0.003358 0.330120 0.590291 -0.109254 0.010239 11 C 0.060777 0.019039 -0.198963 -0.109254 6.165185 0.358720 12 H -0.057383 0.007709 -0.053117 0.010239 0.358720 0.404525 13 H 0.014638 0.001193 -0.016601 -0.016066 0.446059 -0.017406 14 H 0.016550 -0.009123 0.023386 -0.008120 0.359630 -0.025339 15 O 0.094881 -0.002859 0.007087 0.001103 0.000718 -0.006762 16 O -0.006317 -0.008188 -0.006669 -0.000568 0.005767 -0.001593 17 H 0.003218 0.000278 0.000619 -0.000175 -0.001041 0.001070 18 H 0.493889 -0.007047 -0.080578 -0.041497 0.014003 0.000219 19 O 0.106460 -0.001934 -0.335601 -0.050908 0.079003 0.009911 20 O 0.017579 -0.004022 -0.009137 0.003356 -0.011439 0.020768 13 14 15 16 17 18 1 C -0.000257 0.000668 -0.013549 0.011916 -0.009334 -0.013395 2 H -0.000024 0.000023 -0.017980 -0.001943 0.000637 -0.005173 3 H 0.000018 -0.000248 -0.004979 0.000360 -0.001337 -0.012318 4 H 0.000064 0.000181 0.003541 -0.019117 -0.001131 -0.000281 5 C -0.005124 0.001189 -0.207376 -0.135663 0.002770 -0.070989 6 H -0.001031 0.001083 0.005393 0.020109 0.020612 0.015557 7 C 0.014638 0.016550 0.094881 -0.006317 0.003218 0.493889 8 H 0.001193 -0.009123 -0.002859 -0.008188 0.000278 -0.007047 9 C -0.016601 0.023386 0.007087 -0.006669 0.000619 -0.080578 10 H -0.016066 -0.008120 0.001103 -0.000568 -0.000175 -0.041497 11 C 0.446059 0.359630 0.000718 0.005767 -0.001041 0.014003 12 H -0.017406 -0.025339 -0.006762 -0.001593 0.001070 0.000219 13 H 0.356654 0.011442 -0.000667 0.000516 -0.000017 -0.000836 14 H 0.011442 0.365721 -0.002084 0.000503 0.000054 0.003695 15 O -0.000667 -0.002084 8.795519 -0.117000 0.013284 -0.002806 16 O 0.000516 0.000503 -0.117000 8.390603 0.204764 0.001421 17 H -0.000017 0.000054 0.013284 0.204764 0.561258 0.000707 18 H -0.000836 0.003695 -0.002806 0.001421 0.000707 0.497620 19 O -0.014180 -0.006716 0.002213 0.001036 -0.000317 0.006280 20 O 0.003353 -0.001214 0.009974 -0.000016 0.002320 0.007017 19 20 1 C -0.002104 -0.005499 2 H 0.000368 -0.000825 3 H -0.000420 -0.003274 4 H 0.001353 -0.001604 5 C 0.051501 -0.183446 6 H 0.043491 0.004211 7 C 0.106460 0.017579 8 H -0.001934 -0.004022 9 C -0.335601 -0.009137 10 H -0.050908 0.003356 11 C 0.079003 -0.011439 12 H 0.009911 0.020768 13 H -0.014180 0.003353 14 H -0.006716 -0.001214 15 O 0.002213 0.009974 16 O 0.001036 -0.000016 17 H -0.000317 0.002320 18 H 0.006280 0.007017 19 O 8.831857 -0.199028 20 O -0.199028 8.877765 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003817 0.012080 -0.002051 -0.005825 0.012113 0.008713 2 H 0.012080 0.013530 0.000014 -0.002420 -0.004567 -0.000326 3 H -0.002051 0.000014 0.001207 0.001530 -0.003269 0.000207 4 H -0.005825 -0.002420 0.001530 0.005486 0.001331 0.000668 5 C 0.012113 -0.004567 -0.003269 0.001331 0.775749 0.007137 6 H 0.008713 -0.000326 0.000207 0.000668 0.007137 -0.091271 7 C 0.012383 0.001476 0.000779 0.000429 -0.070988 0.003852 8 H 0.003778 0.000627 -0.000215 -0.000010 0.002621 -0.002588 9 C 0.001851 -0.000341 -0.000172 0.000513 0.015813 -0.005079 10 H 0.000035 -0.000101 -0.000013 0.000078 -0.009732 0.001671 11 C 0.000405 -0.000127 0.000085 0.000180 -0.013511 -0.000710 12 H 0.000245 0.000008 -0.000008 0.000025 0.002185 -0.000815 13 H -0.000041 -0.000009 -0.000003 0.000009 0.000175 -0.000230 14 H -0.000160 -0.000009 0.000017 -0.000008 0.000638 -0.000382 15 O -0.003848 0.000857 0.000236 -0.001332 -0.058201 0.005608 16 O 0.000489 -0.000790 0.000179 0.001336 -0.008071 0.000352 17 H 0.000037 0.000000 -0.000005 0.000048 0.001955 -0.000295 18 H 0.000176 -0.000190 0.000426 -0.000018 -0.010774 0.001893 19 O -0.000767 0.000140 -0.000230 -0.000369 0.034750 -0.000875 20 O -0.000564 -0.000146 0.001053 0.000298 -0.135464 -0.027274 7 8 9 10 11 12 1 C 0.012383 0.003778 0.001851 0.000035 0.000405 0.000245 2 H 0.001476 0.000627 -0.000341 -0.000101 -0.000127 0.000008 3 H 0.000779 -0.000215 -0.000172 -0.000013 0.000085 -0.000008 4 H 0.000429 -0.000010 0.000513 0.000078 0.000180 0.000025 5 C -0.070988 0.002621 0.015813 -0.009732 -0.013511 0.002185 6 H 0.003852 -0.002588 -0.005079 0.001671 -0.000710 -0.000815 7 C 0.008071 0.008716 -0.007282 0.001065 0.003506 -0.000392 8 H 0.008716 0.015288 -0.000795 -0.002878 -0.002910 0.000062 9 C -0.007282 -0.000795 0.034626 -0.006828 0.003030 0.001616 10 H 0.001065 -0.002878 -0.006828 0.003870 0.001142 0.000066 11 C 0.003506 -0.002910 0.003030 0.001142 0.003220 -0.000958 12 H -0.000392 0.000062 0.001616 0.000066 -0.000958 0.000543 13 H 0.000271 -0.000042 0.001507 -0.000168 -0.000410 -0.000744 14 H 0.000613 0.000663 -0.000813 -0.001052 -0.001081 0.000073 15 O 0.012260 -0.001126 -0.003830 0.001025 0.003966 -0.001117 16 O -0.002409 -0.000418 0.000321 0.000098 0.000518 -0.000060 17 H 0.000360 -0.000001 0.000067 -0.000010 -0.000055 0.000035 18 H 0.001691 -0.002459 -0.002934 0.002684 0.000695 -0.000033 19 O -0.007538 0.001618 -0.005148 0.001140 -0.003945 0.000309 20 O 0.018615 -0.002146 -0.003190 0.002794 0.005446 -0.002004 13 14 15 16 17 18 1 C -0.000041 -0.000160 -0.003848 0.000489 0.000037 0.000176 2 H -0.000009 -0.000009 0.000857 -0.000790 0.000000 -0.000190 3 H -0.000003 0.000017 0.000236 0.000179 -0.000005 0.000426 4 H 0.000009 -0.000008 -0.001332 0.001336 0.000048 -0.000018 5 C 0.000175 0.000638 -0.058201 -0.008071 0.001955 -0.010774 6 H -0.000230 -0.000382 0.005608 0.000352 -0.000295 0.001893 7 C 0.000271 0.000613 0.012260 -0.002409 0.000360 0.001691 8 H -0.000042 0.000663 -0.001126 -0.000418 -0.000001 -0.002459 9 C 0.001507 -0.000813 -0.003830 0.000321 0.000067 -0.002934 10 H -0.000168 -0.001052 0.001025 0.000098 -0.000010 0.002684 11 C -0.000410 -0.001081 0.003966 0.000518 -0.000055 0.000695 12 H -0.000744 0.000073 -0.001117 -0.000060 0.000035 -0.000033 13 H 0.000627 0.000284 0.000008 0.000023 -0.000020 -0.000014 14 H 0.000284 0.000673 -0.000265 -0.000029 0.000010 -0.000085 15 O 0.000008 -0.000265 0.113593 -0.007081 0.000429 0.001729 16 O 0.000023 -0.000029 -0.007081 0.013940 -0.000528 -0.000021 17 H -0.000020 0.000010 0.000429 -0.000528 0.000893 -0.000006 18 H -0.000014 -0.000085 0.001729 -0.000021 -0.000006 0.000425 19 O -0.001612 0.000052 -0.002016 -0.000499 0.000152 -0.002829 20 O 0.000464 0.000315 0.011187 0.001439 -0.000733 0.004171 19 20 1 C -0.000767 -0.000564 2 H 0.000140 -0.000146 3 H -0.000230 0.001053 4 H -0.000369 0.000298 5 C 0.034750 -0.135464 6 H -0.000875 -0.027274 7 C -0.007538 0.018615 8 H 0.001618 -0.002146 9 C -0.005148 -0.003190 10 H 0.001140 0.002794 11 C -0.003945 0.005446 12 H 0.000309 -0.002004 13 H -0.001612 0.000464 14 H 0.000052 0.000315 15 O -0.002016 0.011187 16 O -0.000499 0.001439 17 H 0.000152 -0.000733 18 H -0.002829 0.004171 19 O 0.068806 -0.036194 20 O -0.036194 0.534328 Mulliken charges and spin densities: 1 2 1 C -1.079244 0.035233 2 H 0.288573 0.019706 3 H 0.259290 -0.000233 4 H 0.285203 0.001949 5 C 1.087526 0.539891 6 H 0.351904 -0.099744 7 C -0.646204 -0.014523 8 H 0.327995 0.017784 9 C 0.545578 0.022933 10 H 0.390928 -0.005114 11 C -1.107689 -0.001515 12 H 0.339552 -0.000965 13 H 0.238271 0.000074 14 H 0.268719 -0.000546 15 O -0.557654 0.072082 16 O -0.339922 -0.001211 17 H 0.201763 0.002335 18 H 0.194511 -0.005473 19 O -0.522263 0.044944 20 O -0.526835 0.372392 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.246179 0.056656 5 C 1.087526 0.539891 7 C -0.123698 -0.002211 9 C 0.936505 0.017819 11 C -0.261147 -0.002952 15 O -0.557654 0.072082 16 O -0.138159 0.001124 19 O -0.522263 0.044944 20 O -0.174931 0.272648 APT charges: 1 1 C -2.249269 2 H 0.758698 3 H 0.570435 4 H 0.677526 5 C 0.697604 6 H 0.310580 7 C -1.351556 8 H 0.660824 9 C 0.075910 10 H 0.813029 11 C -1.984200 12 H 0.257415 13 H 0.844543 14 H 0.667801 15 O -0.207762 16 O -0.836329 17 H 0.617602 18 H 0.585896 19 O -0.460019 20 O -0.448730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.242610 5 C 0.697604 7 C -0.104836 9 C 0.888939 11 C -0.214441 15 O -0.207762 16 O -0.218726 19 O -0.460019 20 O -0.138150 Electronic spatial extent (au): = 1287.2753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4276 Y= 0.1574 Z= -2.2495 Tot= 2.2952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8115 YY= -51.3311 ZZ= -56.6650 XY= 2.8251 XZ= -6.5632 YZ= 4.9487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8757 YY= 3.6048 ZZ= -1.7291 XY= 2.8251 XZ= -6.5632 YZ= 4.9487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5448 YYY= 11.0984 ZZZ= -0.6366 XYY= -7.9259 XXY= -0.2348 XXZ= -1.0588 XZZ= -7.7056 YZZ= 5.9599 YYZ= 7.6523 XYZ= -2.7960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -936.8877 YYYY= -373.9986 ZZZZ= -300.8666 XXXY= -0.2832 XXXZ= -9.3023 YYYX= -33.8006 YYYZ= 16.3756 ZZZX= -6.0874 ZZZY= 4.6497 XXYY= -216.9163 XXZZ= -199.9896 YYZZ= -109.0649 XXYZ= 15.5916 YYXZ= -13.2436 ZZXY= -10.0879 N-N= 5.112983596976D+02 E-N=-2.189472348667D+03 KE= 4.946404226348D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.218 -5.365 87.216 1.121 4.009 98.215 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01493 16.78766 5.99025 5.59976 2 H(1) 0.01471 65.73056 23.45430 21.92535 3 H(1) 0.00078 3.46624 1.23684 1.15621 4 H(1) 0.00185 8.27180 2.95158 2.75917 5 C(13) 0.09896 111.24925 39.69650 37.10876 6 H(1) -0.01974 -88.24808 -31.48911 -29.43639 7 C(13) 0.00326 3.66403 1.30742 1.22219 8 H(1) 0.01153 51.52783 18.38641 17.18783 9 C(13) 0.00108 1.21066 0.43199 0.40383 10 H(1) -0.00076 -3.41165 -1.21736 -1.13800 11 C(13) 0.00041 0.46503 0.16593 0.15512 12 H(1) -0.00004 -0.17625 -0.06289 -0.05879 13 H(1) 0.00044 1.97223 0.70374 0.65787 14 H(1) -0.00011 -0.49928 -0.17816 -0.16654 15 O(17) 0.01494 -9.05938 -3.23261 -3.02188 16 O(17) 0.02239 -13.57210 -4.84286 -4.52716 17 H(1) 0.00075 3.34758 1.19450 1.11663 18 H(1) 0.00018 0.82623 0.29482 0.27560 19 O(17) 0.01649 -9.99607 -3.56685 -3.33433 20 O(17) 0.03690 -22.37051 -7.98235 -7.46200 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015951 0.006224 -0.022175 2 Atom 0.000285 -0.001579 0.001294 3 Atom -0.005770 0.012644 -0.006874 4 Atom 0.010949 -0.006197 -0.004752 5 Atom -0.179446 -0.336879 0.516325 6 Atom 0.041598 -0.109530 0.067932 7 Atom -0.006947 -0.013691 0.020638 8 Atom -0.002948 -0.003359 0.006307 9 Atom 0.021473 -0.025773 0.004299 10 Atom 0.003645 -0.004518 0.000872 11 Atom -0.000332 0.002616 -0.002284 12 Atom -0.001294 0.004071 -0.002777 13 Atom 0.001835 -0.000238 -0.001597 14 Atom 0.000214 -0.000284 0.000071 15 Atom 0.203942 -0.255331 0.051389 16 Atom -0.033814 -0.005491 0.039305 17 Atom -0.001423 0.003067 -0.001644 18 Atom -0.001999 -0.000372 0.002370 19 Atom 0.184055 -0.106648 -0.077407 20 Atom 0.590835 -0.682038 0.091203 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.036571 0.013079 0.011719 2 Atom 0.006329 0.004919 0.001813 3 Atom 0.006446 0.001075 -0.001941 4 Atom 0.006686 -0.005511 -0.001967 5 Atom 0.040030 0.366248 0.098729 6 Atom 0.018915 0.154395 0.021036 7 Atom 0.001839 0.000934 0.010134 8 Atom -0.000326 -0.005252 -0.001545 9 Atom 0.006504 0.022458 0.004722 10 Atom -0.002066 -0.004656 0.001653 11 Atom 0.006125 -0.002588 -0.003930 12 Atom 0.004573 -0.000290 -0.003494 13 Atom 0.003268 -0.001360 -0.001615 14 Atom 0.002424 -0.001751 -0.002191 15 Atom 0.001913 0.350447 0.001027 16 Atom 0.000655 -0.011986 0.014758 17 Atom -0.005042 -0.002118 0.003933 18 Atom -0.005194 -0.004007 0.006764 19 Atom 0.180275 0.176895 0.040736 20 Atom 0.470078 1.160117 0.399412 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0264 -3.541 -1.264 -1.181 0.0433 -0.3805 0.9238 1 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 0.6802 -0.6660 -0.3062 Bcc 0.0521 6.995 2.496 2.333 0.7317 0.6416 0.2300 Baa -0.0075 -4.017 -1.433 -1.340 0.7002 -0.6676 -0.2532 2 H(1) Bbb -0.0014 -0.772 -0.275 -0.257 -0.2399 -0.5540 0.7972 Bcc 0.0090 4.789 1.709 1.597 0.6725 0.4974 0.5481 Baa -0.0090 -4.828 -1.723 -1.611 0.7415 -0.2751 -0.6120 3 H(1) Bbb -0.0057 -3.060 -1.092 -1.021 0.6026 -0.1281 0.7877 Bcc 0.0148 7.889 2.815 2.631 0.2951 0.9528 -0.0708 Baa -0.0085 -4.534 -1.618 -1.513 -0.3170 0.9479 0.0314 4 H(1) Bbb -0.0065 -3.460 -1.235 -1.154 0.2793 0.0616 0.9582 Bcc 0.0150 7.994 2.853 2.667 0.9064 0.3125 -0.2843 Baa -0.3484 -46.750 -16.681 -15.594 0.1265 0.9781 -0.1653 5 C(13) Bbb -0.3363 -45.128 -16.103 -15.053 0.9111 -0.1805 -0.3705 Bcc 0.6847 91.878 32.784 30.647 0.3922 0.1037 0.9140 Baa -0.1120 -59.771 -21.328 -19.937 -0.0408 0.9958 -0.0814 6 H(1) Bbb -0.1002 -53.453 -19.073 -17.830 0.7378 -0.0249 -0.6745 Bcc 0.2122 113.224 40.401 37.767 0.6737 0.0876 0.7338 Baa -0.0167 -2.241 -0.800 -0.748 -0.1555 0.9543 -0.2551 7 C(13) Bbb -0.0068 -0.908 -0.324 -0.303 0.9868 0.1382 -0.0847 Bcc 0.0235 3.149 1.124 1.051 0.0456 0.2649 0.9632 Baa -0.0057 -3.046 -1.087 -1.016 0.8266 0.3847 0.4108 8 H(1) Bbb -0.0031 -1.656 -0.591 -0.552 -0.3927 0.9171 -0.0686 Bcc 0.0088 4.702 1.678 1.569 -0.4031 -0.1046 0.9092 Baa -0.0268 -3.595 -1.283 -1.199 -0.0958 0.9921 -0.0815 9 C(13) Bbb -0.0112 -1.497 -0.534 -0.499 -0.5686 0.0127 0.8225 Bcc 0.0379 5.092 1.817 1.698 0.8170 0.1251 0.5629 Baa -0.0051 -2.718 -0.970 -0.907 0.1485 0.9767 -0.1548 10 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 0.6048 0.0342 0.7956 Bcc 0.0077 4.103 1.464 1.369 0.7824 -0.2118 -0.5857 Baa -0.0053 -0.709 -0.253 -0.236 0.6769 -0.6731 -0.2980 11 C(13) Bbb -0.0041 -0.544 -0.194 -0.181 0.4710 0.0849 0.8780 Bcc 0.0093 1.253 0.447 0.418 0.5657 0.7347 -0.3745 Baa -0.0053 -2.806 -1.001 -0.936 -0.5456 0.5150 0.6611 12 H(1) Bbb -0.0024 -1.288 -0.460 -0.430 0.7122 -0.1307 0.6897 Bcc 0.0077 4.094 1.461 1.366 0.4416 0.8472 -0.2955 Baa -0.0030 -1.576 -0.562 -0.526 -0.3658 0.7598 0.5375 13 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.5417 -0.2959 0.7868 Bcc 0.0049 2.604 0.929 0.869 0.7568 0.5790 -0.3033 Baa -0.0026 -1.411 -0.503 -0.471 -0.4734 0.8093 0.3478 14 H(1) Bbb -0.0016 -0.856 -0.306 -0.286 0.6523 0.0567 0.7559 Bcc 0.0042 2.267 0.809 0.756 0.5920 0.5847 -0.5547 Baa -0.2553 18.477 6.593 6.163 -0.0125 0.9999 0.0110 15 O(17) Bbb -0.2310 16.714 5.964 5.575 -0.6273 -0.0164 0.7786 Bcc 0.4863 -35.190 -12.557 -11.738 0.7787 0.0029 0.6274 Baa -0.0360 2.608 0.931 0.870 0.9786 -0.1062 0.1765 16 O(17) Bbb -0.0093 0.673 0.240 0.224 0.1494 0.9558 -0.2534 Bcc 0.0453 -3.281 -1.171 -1.095 -0.1417 0.2743 0.9511 Baa -0.0048 -2.558 -0.913 -0.853 0.7503 0.6094 -0.2562 17 H(1) Bbb -0.0035 -1.886 -0.673 -0.629 0.4464 -0.1811 0.8763 Bcc 0.0083 4.445 1.586 1.483 -0.4876 0.7719 0.4079 Baa -0.0069 -3.692 -1.317 -1.232 0.5493 0.7703 -0.3239 18 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.7087 -0.2240 0.6690 Bcc 0.0111 5.901 2.106 1.968 -0.4428 0.5970 0.6690 Baa -0.2145 15.522 5.539 5.178 -0.5287 0.7051 0.4726 19 O(17) Bbb -0.1306 9.448 3.371 3.151 -0.0986 -0.6040 0.7909 Bcc 0.3451 -24.970 -8.910 -8.329 0.8431 0.3715 0.3888 Baa -0.8591 62.162 22.181 20.735 -0.3375 -0.6468 0.6839 20 O(17) Bbb -0.8291 59.993 21.407 20.012 -0.5663 0.7199 0.4014 Bcc 1.6882 -122.155 -43.588 -40.746 0.7520 0.2518 0.6092 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000593829 0.000076691 0.000236922 2 1 0.002474427 0.001188579 0.003647777 3 1 -0.000974206 0.003749191 -0.001059099 4 1 0.003041403 -0.000670836 -0.002260112 5 6 -0.002554887 0.005481088 -0.006760169 6 1 0.009527094 0.001530565 0.006809849 7 6 0.000365047 0.000106402 0.001168999 8 1 -0.000037622 -0.001370396 0.004074761 9 6 -0.001522824 -0.002752470 0.006355759 10 1 -0.003003812 0.002049583 0.001214451 11 6 -0.000133707 -0.000995515 -0.000329925 12 1 0.001860861 -0.002449110 -0.001375610 13 1 -0.003572806 -0.001188167 -0.001732559 14 1 -0.000479329 -0.001663192 0.003638965 15 8 -0.008578201 -0.003937356 0.012619967 16 8 0.018103100 0.003157656 -0.004922533 17 1 -0.005234464 -0.008727866 -0.006437690 18 1 -0.000123729 0.003752057 0.001197950 19 8 -0.010958400 0.010540535 -0.000200736 20 8 0.001208225 -0.007877440 -0.015886966 ------------------------------------------------------------------- Cartesian Forces: Max 0.018103100 RMS 0.005358448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018003838 RMS 0.004095708 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18181 0.00165 0.00256 0.00292 0.00432 Eigenvalues --- 0.01079 0.01653 0.02774 0.03537 0.03868 Eigenvalues --- 0.04046 0.04300 0.04438 0.04596 0.05616 Eigenvalues --- 0.05658 0.06002 0.07245 0.07698 0.10648 Eigenvalues --- 0.11763 0.12051 0.12155 0.13346 0.13946 Eigenvalues --- 0.14240 0.15070 0.16556 0.17447 0.18720 Eigenvalues --- 0.19984 0.22395 0.23209 0.23818 0.26152 Eigenvalues --- 0.26617 0.27644 0.29241 0.30529 0.31370 Eigenvalues --- 0.32128 0.32366 0.32900 0.33060 0.33286 Eigenvalues --- 0.33529 0.33613 0.34246 0.34320 0.42327 Eigenvalues --- 0.48127 0.62330 0.71710 1.45992 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94345 0.16098 0.09897 0.09099 -0.08665 D13 A30 D9 A10 A7 1 -0.06516 0.05927 0.05641 -0.04858 0.04774 RFO step: Lambda0=4.806820141D-04 Lambda=-4.51831903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05015259 RMS(Int)= 0.00201827 Iteration 2 RMS(Cart)= 0.00209767 RMS(Int)= 0.00001913 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00001902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00447 0.00000 -0.01365 -0.01365 2.06698 R2 2.06834 -0.00395 0.00000 -0.01125 -0.01125 2.05709 R3 2.06371 -0.00382 0.00000 -0.01088 -0.01088 2.05283 R4 2.85879 -0.00666 0.00000 -0.01502 -0.01502 2.84378 R5 2.87758 -0.00829 0.00000 -0.02443 -0.02443 2.85316 R6 2.64605 -0.01045 0.00000 -0.01526 -0.01526 2.63079 R7 2.25841 -0.01181 0.00000 0.03833 0.03833 2.29674 R8 2.07749 -0.00420 0.00000 -0.01266 -0.01266 2.06483 R9 2.93833 -0.00754 0.00000 -0.01999 -0.01999 2.91834 R10 2.06881 -0.00391 0.00000 -0.01168 -0.01168 2.05714 R11 2.07277 -0.00378 0.00000 -0.01129 -0.01129 2.06148 R12 2.88438 -0.00661 0.00000 -0.01749 -0.01749 2.86689 R13 2.71724 -0.01018 0.00000 -0.02936 -0.02936 2.68788 R14 2.06309 -0.00324 0.00000 -0.00984 -0.00984 2.05325 R15 2.06936 -0.00412 0.00000 -0.01182 -0.01182 2.05753 R16 2.07192 -0.00400 0.00000 -0.01228 -0.01228 2.05964 R17 2.75556 -0.01800 0.00000 -0.07307 -0.07307 2.68250 R18 1.84469 -0.01201 0.00000 -0.02404 -0.02404 1.82066 R19 2.69163 -0.01542 0.00000 -0.06997 -0.06997 2.62166 A1 1.89249 0.00081 0.00000 0.00324 0.00323 1.89572 A2 1.89139 0.00080 0.00000 0.00498 0.00498 1.89637 A3 1.92312 -0.00105 0.00000 -0.00321 -0.00322 1.91990 A4 1.89918 0.00053 0.00000 0.00106 0.00106 1.90024 A5 1.91665 -0.00078 0.00000 -0.00516 -0.00517 1.91149 A6 1.94010 -0.00024 0.00000 -0.00064 -0.00064 1.93945 A7 2.06622 -0.00013 0.00000 -0.00732 -0.00732 2.05890 A8 2.02069 0.00067 0.00000 0.00039 0.00040 2.02109 A9 1.87655 -0.00005 0.00000 0.00539 0.00538 1.88193 A10 1.92237 0.00012 0.00000 -0.00327 -0.00334 1.91903 A11 1.97880 -0.00293 0.00000 -0.01418 -0.01422 1.96458 A12 1.88287 0.00120 0.00000 0.00854 0.00857 1.89144 A13 1.90995 0.00117 0.00000 0.00001 -0.00007 1.90988 A14 1.87848 -0.00003 0.00000 0.00596 0.00596 1.88443 A15 1.88829 0.00060 0.00000 0.00422 0.00426 1.89254 A16 1.89091 0.00028 0.00000 0.00313 0.00313 1.89404 A17 2.01080 -0.00194 0.00000 -0.01264 -0.01266 1.99813 A18 1.88156 0.00129 0.00000 -0.00177 -0.00182 1.87974 A19 1.91098 0.00087 0.00000 0.00234 0.00233 1.91331 A20 1.77870 -0.00008 0.00000 0.01147 0.01146 1.79017 A21 1.97514 -0.00017 0.00000 0.00054 0.00047 1.97561 A22 1.95319 -0.00118 0.00000 -0.00666 -0.00667 1.94652 A23 1.91524 -0.00026 0.00000 0.00206 0.00206 1.91730 A24 1.91445 -0.00033 0.00000 -0.00252 -0.00253 1.91192 A25 1.89592 0.00070 0.00000 0.00391 0.00391 1.89984 A26 1.89040 0.00065 0.00000 0.00002 0.00000 1.89040 A27 1.89350 0.00049 0.00000 0.00352 0.00352 1.89703 A28 1.91590 -0.00327 0.00000 0.00132 0.00132 1.91721 A29 1.74521 -0.00108 0.00000 0.02069 0.02069 1.76589 A30 1.89919 -0.00106 0.00000 0.00555 0.00555 1.90474 A31 1.74458 -0.00005 0.00000 0.00618 0.00618 1.75076 D1 -1.08944 -0.00017 0.00000 0.00381 0.00381 -1.08564 D2 1.17704 0.00035 0.00000 0.00479 0.00478 1.18183 D3 0.99407 -0.00031 0.00000 0.00260 0.00260 0.99667 D4 -3.02262 0.00021 0.00000 0.00357 0.00357 -3.01905 D5 3.09665 -0.00032 0.00000 0.00010 0.00010 3.09675 D6 -0.92005 0.00020 0.00000 0.00108 0.00108 -0.91897 D7 1.73008 0.00089 0.00000 0.00180 0.00178 1.73186 D8 -2.40638 0.00040 0.00000 -0.01083 -0.01080 -2.41718 D9 -0.31566 0.00016 0.00000 -0.00849 -0.00850 -0.32416 D10 -0.60070 0.00007 0.00000 0.00254 0.00252 -0.59818 D11 1.54603 -0.00042 0.00000 -0.01009 -0.01006 1.53597 D12 -2.64644 -0.00065 0.00000 -0.00775 -0.00776 -2.65420 D13 0.92212 0.00002 0.00000 0.03606 0.03606 0.95818 D14 -3.00636 0.00040 0.00000 0.03120 0.03120 -2.97516 D15 2.78336 0.00082 0.00000 0.01956 0.01955 2.80291 D16 -1.35312 0.00082 0.00000 0.01619 0.01616 -1.33696 D17 0.87109 0.00019 0.00000 0.00577 0.00577 0.87686 D18 -1.34627 -0.00022 0.00000 0.00529 0.00530 -1.34097 D19 0.80043 -0.00023 0.00000 0.00192 0.00191 0.80234 D20 3.02464 -0.00086 0.00000 -0.00850 -0.00848 3.01616 D21 0.69573 0.00073 0.00000 0.01480 0.01480 0.71053 D22 2.84243 0.00072 0.00000 0.01142 0.01141 2.85385 D23 -1.21654 0.00009 0.00000 0.00100 0.00102 -1.21552 D24 1.00529 0.00008 0.00000 -0.00850 -0.00849 0.99680 D25 3.11134 0.00001 0.00000 -0.00654 -0.00653 3.10481 D26 -1.09328 0.00025 0.00000 -0.00251 -0.00251 -1.09579 D27 3.14127 -0.00026 0.00000 -0.01162 -0.01161 3.12966 D28 -1.03586 -0.00033 0.00000 -0.00966 -0.00966 -1.04552 D29 1.04270 -0.00009 0.00000 -0.00563 -0.00564 1.03707 D30 -1.17089 0.00007 0.00000 0.00419 0.00419 -1.16670 D31 0.93516 0.00001 0.00000 0.00615 0.00615 0.94131 D32 3.01372 0.00025 0.00000 0.01018 0.01017 3.02389 D33 -1.18008 0.00071 0.00000 -0.00489 -0.00487 -1.18495 D34 3.11475 -0.00005 0.00000 -0.01282 -0.01281 3.10194 D35 1.06462 -0.00095 0.00000 -0.02262 -0.02265 1.04197 D36 1.91591 -0.00121 0.00000 -0.15409 -0.15409 1.76181 D37 0.93187 0.00044 0.00000 -0.00037 -0.00037 0.93150 Item Value Threshold Converged? Maximum Force 0.018004 0.000450 NO RMS Force 0.004096 0.000300 NO Maximum Displacement 0.234332 0.001800 NO RMS Displacement 0.049481 0.001200 NO Predicted change in Energy=-2.116921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899177 -1.443750 -0.160905 2 1 0 -2.349267 -1.596540 -1.146032 3 1 0 -1.459287 -2.383008 0.169638 4 1 0 -2.680329 -1.156599 0.537249 5 6 0 -0.829409 -0.388450 -0.241810 6 1 0 -0.212867 -0.330033 0.922412 7 6 0 0.364805 -0.657132 -1.125685 8 1 0 0.240920 -0.148276 -2.084659 9 6 0 1.694073 -0.213496 -0.476718 10 1 0 2.513818 -0.729637 -0.978372 11 6 0 1.939845 1.283247 -0.507084 12 1 0 1.133830 1.829499 -0.024902 13 1 0 2.874779 1.514818 0.000614 14 1 0 2.011167 1.620137 -1.541169 15 8 0 -1.272616 0.904622 -0.505678 16 8 0 -2.251092 1.283261 0.450482 17 1 0 -1.728794 1.833470 1.044377 18 1 0 0.415765 -1.727469 -1.317544 19 8 0 1.739322 -0.762128 0.834800 20 8 0 0.768870 -0.152362 1.616511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093801 0.000000 3 H 1.088563 1.772451 0.000000 4 H 1.086312 1.771041 1.769226 0.000000 5 C 1.504861 2.141744 2.131736 2.150090 0.000000 6 H 2.292942 3.232136 2.516930 2.630575 1.318692 7 C 2.583637 2.872122 2.825566 3.505375 1.509825 8 H 3.155804 3.112484 3.600915 4.052754 2.144617 9 C 3.811130 4.325435 3.881783 4.588351 2.540424 10 H 4.544527 4.942592 4.453888 5.427574 3.440363 11 C 4.721699 5.205565 5.045144 5.328178 3.245568 12 H 4.464503 5.012648 4.950486 4.876535 2.969958 13 H 5.618707 6.187568 5.831445 6.187379 4.171595 14 H 5.155902 5.432912 5.567413 5.834399 3.713708 15 O 2.454852 2.797328 3.361460 2.705177 1.392154 16 O 2.816776 3.294199 3.761297 2.478848 2.301101 17 H 3.495984 4.116776 4.314683 3.178538 2.720312 18 H 2.603318 2.773438 2.481383 3.654031 2.121470 19 O 3.833368 4.619144 3.647025 4.447185 2.810179 20 O 3.456207 4.409090 3.468992 3.751035 2.462436 6 7 8 9 10 6 H 0.000000 7 C 2.152997 0.000000 8 H 3.046545 1.092664 0.000000 9 C 2.368030 1.544320 2.168267 0.000000 10 H 3.347756 2.155276 2.593823 1.090889 0.000000 11 C 3.046358 2.574585 2.724765 1.517091 2.145521 12 H 2.715617 2.826031 2.991902 2.166065 3.059845 13 H 3.713051 3.505123 3.748527 2.146854 2.475134 14 H 3.849510 2.840614 2.560555 2.143785 2.467962 15 O 2.164920 2.346195 2.427461 3.170532 4.151063 16 O 2.641930 3.618334 3.832279 4.320221 5.366353 17 H 2.644552 3.910936 4.194992 4.268468 5.353577 18 H 2.713928 1.088590 1.764338 2.152481 2.347878 19 O 2.001356 2.396627 3.338453 1.422366 1.971926 20 O 1.215380 2.817392 3.738637 2.289399 3.179859 11 12 13 14 15 11 C 0.000000 12 H 1.086532 0.000000 13 H 1.088799 1.769344 0.000000 14 H 1.089915 1.764262 1.770314 0.000000 15 O 3.234697 2.622503 4.222505 3.516736 0.000000 16 O 4.298940 3.461512 5.150782 4.716674 1.419516 17 H 4.021031 3.055812 4.731158 4.551688 1.863740 18 H 3.470457 3.852085 4.277466 3.715075 3.230736 19 O 2.454470 2.796827 2.677614 3.375547 3.694145 20 O 2.818121 2.599077 3.134560 3.828315 3.128668 16 17 18 19 20 16 O 0.000000 17 H 0.963450 0.000000 18 H 4.393465 4.781013 0.000000 19 O 4.500524 4.336920 2.704861 0.000000 20 O 3.541300 3.241788 3.348779 1.387322 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905907 -1.447290 -0.133022 2 1 0 -2.362091 -1.607592 -1.114144 3 1 0 -1.465564 -2.384469 0.202780 4 1 0 -2.682431 -1.153004 0.567320 5 6 0 -0.834949 -0.394475 -0.229129 6 1 0 -0.211402 -0.327316 0.930883 7 6 0 0.353556 -0.672532 -1.117786 8 1 0 0.224786 -0.171532 -2.080247 9 6 0 1.687369 -0.225667 -0.480465 10 1 0 2.503288 -0.747351 -0.982623 11 6 0 1.935354 1.270360 -0.524853 12 1 0 1.133097 1.821968 -0.042501 13 1 0 2.873660 1.504636 -0.024673 14 1 0 2.001066 1.598449 -1.562135 15 8 0 -1.277644 0.897070 -0.501209 16 8 0 -2.249809 1.285329 0.457527 17 1 0 -1.723107 1.839636 1.043672 18 1 0 0.401658 -1.744523 -1.300952 19 8 0 1.739537 -0.763356 0.835322 20 8 0 0.774729 -0.145453 1.617629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2926228 1.1701784 1.0920774 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9133573656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.9010141399 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006251 -0.001830 0.002782 Ang= 0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826284512 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 6 -0.000152843 -0.000046202 -0.000322001 2 1 -0.000039740 -0.000058662 -0.000019917 3 1 0.000008855 -0.000008190 0.000028428 4 1 -0.000010855 0.000019278 0.000018770 5 6 -0.000254018 -0.000155537 -0.000193093 6 1 -0.000097379 0.000018858 0.000170249 7 6 0.000122600 -0.000125618 -0.000129467 8 1 0.000022450 -0.000001984 -0.000012006 9 6 0.000306030 0.000067196 -0.000481174 10 1 0.000012377 0.000097522 -0.000123082 11 6 -0.000012346 0.000101411 0.000111681 12 1 0.000191145 0.000065298 -0.000078726 13 1 0.000017825 0.000008147 0.000024077 14 1 -0.000014721 -0.000005035 -0.000001955 15 8 0.000707397 -0.000716871 -0.001653091 16 8 -0.001474456 0.000731858 0.000975357 17 1 0.000221267 0.000073568 0.000564555 18 1 -0.000003645 -0.000035161 0.000068216 19 8 0.000584294 -0.000729584 -0.000368923 20 8 -0.000134235 0.000699709 0.001422102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653091 RMS 0.000449107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432345 RMS 0.000589963 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.18017 -0.00032 0.00166 0.00288 0.00324 Eigenvalues --- 0.01062 0.01647 0.02767 0.03536 0.03863 Eigenvalues --- 0.04062 0.04300 0.04438 0.04604 0.05615 Eigenvalues --- 0.05658 0.06012 0.07251 0.07702 0.10657 Eigenvalues --- 0.11774 0.12051 0.12157 0.13344 0.13946 Eigenvalues --- 0.14242 0.15071 0.16690 0.17512 0.18742 Eigenvalues --- 0.20015 0.22393 0.23213 0.23930 0.26191 Eigenvalues --- 0.26689 0.27753 0.29436 0.30659 0.31376 Eigenvalues --- 0.32122 0.32356 0.32905 0.33066 0.33287 Eigenvalues --- 0.33560 0.33611 0.34277 0.34323 0.42567 Eigenvalues --- 0.48188 0.62357 0.71797 1.46676 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94470 0.15577 0.09584 0.09073 -0.08706 D13 A30 D9 A7 A10 1 -0.06451 0.05854 0.05637 0.04829 -0.04794 RFO step: Lambda0=5.457494423D-06 Lambda=-8.34554615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10999790 RMS(Int)= 0.07719973 Iteration 2 RMS(Cart)= 0.03637133 RMS(Int)= 0.05555672 Iteration 3 RMS(Cart)= 0.03586659 RMS(Int)= 0.03422171 Iteration 4 RMS(Cart)= 0.03614413 RMS(Int)= 0.01313989 Iteration 5 RMS(Cart)= 0.02173035 RMS(Int)= 0.00134958 Iteration 6 RMS(Cart)= 0.00127778 RMS(Int)= 0.00001533 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00001523 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 0.00004 0.00000 -0.00061 -0.00061 2.06638 R2 2.05709 0.00002 0.00000 0.00021 0.00021 2.05729 R3 2.05283 0.00002 0.00000 0.00046 0.00046 2.05329 R4 2.84378 0.00019 0.00000 0.00036 0.00036 2.84413 R5 2.85316 0.00040 0.00000 -0.00244 -0.00244 2.85072 R6 2.63079 0.00028 0.00000 0.00550 0.00550 2.63629 R7 2.29674 -0.00002 0.00000 0.00543 0.00543 2.30217 R8 2.06483 0.00001 0.00000 0.00094 0.00094 2.06577 R9 2.91834 0.00111 0.00000 0.00329 0.00329 2.92163 R10 2.05714 0.00002 0.00000 -0.00015 -0.00015 2.05699 R11 2.06148 0.00002 0.00000 -0.00056 -0.00056 2.06092 R12 2.86689 0.00020 0.00000 0.00039 0.00039 2.86728 R13 2.68788 0.00115 0.00000 0.00709 0.00709 2.69497 R14 2.05325 -0.00014 0.00000 -0.00288 -0.00288 2.05037 R15 2.05753 0.00003 0.00000 -0.00027 -0.00027 2.05727 R16 2.05964 0.00000 0.00000 -0.00058 -0.00058 2.05906 R17 2.68250 0.00211 0.00000 0.01739 0.01739 2.69988 R18 1.82066 0.00051 0.00000 0.01077 0.01077 1.83142 R19 2.62166 0.00138 0.00000 0.01165 0.01165 2.63331 A1 1.89572 -0.00002 0.00000 -0.00151 -0.00150 1.89422 A2 1.89637 -0.00002 0.00000 0.00085 0.00080 1.89717 A3 1.91990 0.00010 0.00000 -0.00575 -0.00577 1.91413 A4 1.90024 0.00000 0.00000 0.00320 0.00322 1.90346 A5 1.91149 -0.00002 0.00000 0.01239 0.01241 1.92390 A6 1.93945 -0.00004 0.00000 -0.00907 -0.00909 1.93036 A7 2.05890 -0.00026 0.00000 0.00370 0.00370 2.06261 A8 2.02109 -0.00019 0.00000 -0.00860 -0.00864 2.01244 A9 1.88193 0.00033 0.00000 0.01151 0.01152 1.89346 A10 1.91903 -0.00077 0.00000 -0.00100 -0.00099 1.91804 A11 1.96458 0.00243 0.00000 0.00605 0.00606 1.97064 A12 1.89144 -0.00070 0.00000 -0.00335 -0.00335 1.88809 A13 1.90988 -0.00072 0.00000 -0.00389 -0.00389 1.90599 A14 1.88443 0.00033 0.00000 0.00423 0.00422 1.88866 A15 1.89254 -0.00065 0.00000 -0.00205 -0.00205 1.89049 A16 1.89404 -0.00063 0.00000 -0.00388 -0.00386 1.89017 A17 1.99813 0.00016 0.00000 0.01135 0.01136 2.00949 A18 1.87974 0.00114 0.00000 -0.00590 -0.00593 1.87382 A19 1.91331 0.00017 0.00000 -0.00783 -0.00782 1.90549 A20 1.79017 -0.00018 0.00000 0.00382 0.00381 1.79398 A21 1.97561 -0.00071 0.00000 0.00139 0.00139 1.97700 A22 1.94652 0.00024 0.00000 0.01167 0.01166 1.95818 A23 1.91730 -0.00004 0.00000 -0.00311 -0.00312 1.91417 A24 1.91192 -0.00005 0.00000 -0.00394 -0.00394 1.90798 A25 1.89984 -0.00009 0.00000 0.00231 0.00229 1.90213 A26 1.89040 -0.00008 0.00000 -0.00723 -0.00722 1.88318 A27 1.89703 0.00002 0.00000 0.00006 0.00004 1.89707 A28 1.91721 0.00025 0.00000 0.00862 0.00862 1.92583 A29 1.76589 0.00027 0.00000 0.02794 0.02794 1.79384 A30 1.90474 0.00230 0.00000 0.00267 0.00267 1.90741 A31 1.75076 0.00041 0.00000 -0.01237 -0.01237 1.73839 D1 -1.08564 0.00000 0.00000 0.06120 0.06124 -1.02439 D2 1.18183 0.00003 0.00000 0.07371 0.07372 1.25555 D3 0.99667 0.00002 0.00000 0.06348 0.06350 1.06017 D4 -3.01905 0.00005 0.00000 0.07599 0.07598 -2.94307 D5 3.09675 -0.00002 0.00000 0.06981 0.06980 -3.11663 D6 -0.91897 0.00001 0.00000 0.08232 0.08228 -0.83669 D7 1.73186 -0.00032 0.00000 -0.08164 -0.08161 1.65025 D8 -2.41718 -0.00011 0.00000 -0.08316 -0.08314 -2.50031 D9 -0.32416 0.00012 0.00000 -0.08420 -0.08418 -0.40834 D10 -0.59818 -0.00014 0.00000 -0.08438 -0.08441 -0.68259 D11 1.53597 0.00007 0.00000 -0.08591 -0.08594 1.45004 D12 -2.65420 0.00031 0.00000 -0.08695 -0.08698 -2.74118 D13 0.95818 0.00028 0.00000 0.19827 0.19829 1.15647 D14 -2.97516 0.00006 0.00000 0.20711 0.20710 -2.76807 D15 2.80291 0.00011 0.00000 0.02807 0.02808 2.83099 D16 -1.33696 -0.00003 0.00000 0.02281 0.02282 -1.31415 D17 0.87686 0.00007 0.00000 0.02828 0.02827 0.90513 D18 -1.34097 0.00028 0.00000 0.02814 0.02814 -1.31283 D19 0.80234 0.00014 0.00000 0.02288 0.02288 0.82522 D20 3.01616 0.00024 0.00000 0.02835 0.02834 3.04450 D21 0.71053 -0.00010 0.00000 0.02986 0.02987 0.74040 D22 2.85385 -0.00024 0.00000 0.02460 0.02461 2.87845 D23 -1.21552 -0.00013 0.00000 0.03007 0.03006 -1.18545 D24 0.99680 0.00057 0.00000 -0.02002 -0.02002 0.97679 D25 3.10481 0.00058 0.00000 -0.01157 -0.01155 3.09326 D26 -1.09579 0.00055 0.00000 -0.01581 -0.01579 -1.11158 D27 3.12966 -0.00001 0.00000 -0.02304 -0.02305 3.10661 D28 -1.04552 0.00000 0.00000 -0.01458 -0.01459 -1.06010 D29 1.03707 -0.00003 0.00000 -0.01883 -0.01882 1.01824 D30 -1.16670 -0.00054 0.00000 -0.02243 -0.02245 -1.18915 D31 0.94131 -0.00053 0.00000 -0.01397 -0.01398 0.92732 D32 3.02389 -0.00056 0.00000 -0.01822 -0.01822 3.00567 D33 -1.18495 -0.00104 0.00000 -0.00191 -0.00190 -1.18686 D34 3.10194 -0.00069 0.00000 0.00301 0.00302 3.10495 D35 1.04197 -0.00044 0.00000 0.00936 0.00935 1.05132 D36 1.76181 -0.00053 0.00000 -0.91313 -0.91313 0.84869 D37 0.93150 0.00018 0.00000 0.02302 0.02302 0.95452 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 1.160120 0.001800 NO RMS Displacement 0.174208 0.001200 NO Predicted change in Energy=-8.190840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947991 -1.408458 -0.215359 2 1 0 -2.315928 -1.603591 -1.226419 3 1 0 -1.576487 -2.341989 0.203820 4 1 0 -2.774038 -1.050282 0.392883 5 6 0 -0.845229 -0.385465 -0.266157 6 1 0 -0.243363 -0.302496 0.931879 7 6 0 0.376363 -0.695431 -1.095202 8 1 0 0.267743 -0.263662 -2.093589 9 6 0 1.684972 -0.176275 -0.456200 10 1 0 2.523097 -0.695928 -0.921920 11 6 0 1.904969 1.321116 -0.563969 12 1 0 1.079934 1.887808 -0.145139 13 1 0 2.822136 1.595077 -0.045388 14 1 0 2.001688 1.596621 -1.613726 15 8 0 -1.253577 0.917898 -0.550237 16 8 0 -2.055639 1.430442 0.515234 17 1 0 -1.528704 1.219561 1.300801 18 1 0 0.451432 -1.776438 -1.198377 19 8 0 1.722628 -0.656181 0.886215 20 8 0 0.720347 -0.032154 1.626373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093479 0.000000 3 H 1.088672 1.771324 0.000000 4 H 1.086555 1.771484 1.771547 0.000000 5 C 1.505051 2.137496 2.140935 2.143973 0.000000 6 H 2.333466 3.262916 2.542995 2.693328 1.343286 7 C 2.585567 2.844363 2.865700 3.502191 1.508536 8 H 3.122145 3.036898 3.605373 4.006713 2.143140 9 C 3.843787 4.317136 3.970271 4.622510 2.545936 10 H 4.582310 4.932822 4.558881 5.469362 3.445582 11 C 4.734702 5.177713 5.111592 5.332185 3.250338 12 H 4.476453 4.989079 5.006948 4.875955 2.981387 13 H 5.639524 6.166523 5.908509 6.205415 4.173829 14 H 5.156151 5.388243 5.623118 5.817227 3.721497 15 O 2.450773 2.818460 3.361508 2.659890 1.395065 16 O 2.933378 3.508057 3.815469 2.585549 2.318013 17 H 3.062846 3.869980 3.726967 2.743603 2.344910 18 H 2.618963 2.772894 2.529518 3.669205 2.117821 19 O 3.905488 4.655184 3.767197 4.540782 2.827567 20 O 3.522246 4.452730 3.554496 3.843021 2.481437 6 7 8 9 10 6 H 0.000000 7 C 2.155810 0.000000 8 H 3.068582 1.093160 0.000000 9 C 2.379322 1.546061 2.167306 0.000000 10 H 3.353307 2.153717 2.578039 1.090591 0.000000 11 C 3.080423 2.585596 2.744406 1.517298 2.139785 12 H 2.776421 2.840907 3.014122 2.173309 3.059707 13 H 3.735388 3.511459 3.764965 2.144667 2.471121 14 H 3.889345 2.857280 2.587950 2.140873 2.450764 15 O 2.169461 2.357227 2.468286 3.137057 4.123815 16 O 2.541852 3.609359 3.882531 4.185378 5.248970 17 H 2.026045 3.610720 4.116922 3.919581 5.002667 18 H 2.682021 1.088511 1.767381 2.152433 2.352812 19 O 1.998075 2.395826 3.339160 1.426116 1.977797 20 O 1.218255 2.822274 3.754539 2.299648 3.191285 11 12 13 14 15 11 C 0.000000 12 H 1.085008 0.000000 13 H 1.088658 1.769438 0.000000 14 H 1.089609 1.758172 1.769978 0.000000 15 O 3.184209 2.559316 4.162316 3.491192 0.000000 16 O 4.106464 3.236833 4.912646 4.584974 1.428717 17 H 3.908681 3.056515 4.569797 4.593507 1.895530 18 H 3.479954 3.864068 4.279805 3.735416 3.253704 19 O 2.458858 2.819332 2.673007 3.376788 3.660453 20 O 2.834125 2.637009 3.140093 3.846165 3.088140 16 17 18 19 20 16 O 0.000000 17 H 0.969147 0.000000 18 H 4.416554 4.375252 0.000000 19 O 4.332081 3.776433 2.686343 0.000000 20 O 3.328651 2.594421 3.330774 1.393489 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014177 -1.395315 -0.010191 2 1 0 -2.400131 -1.705619 -0.985100 3 1 0 -1.673093 -2.280174 0.524499 4 1 0 -2.819641 -0.929956 0.551296 5 6 0 -0.874751 -0.430522 -0.200096 6 1 0 -0.257173 -0.216075 0.973372 7 6 0 0.325344 -0.891880 -0.989147 8 1 0 0.221964 -0.589321 -2.034503 9 6 0 1.659253 -0.344773 -0.430878 10 1 0 2.472338 -0.952118 -0.830145 11 6 0 1.933597 1.116485 -0.733618 12 1 0 1.134830 1.763858 -0.387034 13 1 0 2.865925 1.420028 -0.260541 14 1 0 2.029029 1.249693 -1.810835 15 8 0 -1.237421 0.839698 -0.648669 16 8 0 -2.008187 1.516356 0.345960 17 1 0 -1.480914 1.389054 1.149094 18 1 0 0.359027 -1.979216 -0.951431 19 8 0 1.693689 -0.647719 0.962264 20 8 0 0.723449 0.104900 1.621059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2225431 1.2043265 1.1252038 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.0379337834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.0253543786 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997259 0.070637 -0.000452 0.022016 Ang= 8.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -497.822200208 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000381930 -0.000150953 0.001240188 2 1 -0.000197197 0.000174952 0.000128515 3 1 -0.000078441 -0.000055048 0.000111926 4 1 -0.000718986 -0.000290454 0.000109209 5 6 -0.000713955 0.004230154 -0.001059346 6 1 0.001235495 -0.000121282 -0.001590134 7 6 0.000034013 0.000857849 0.000271043 8 1 -0.000077277 -0.000101236 -0.000045164 9 6 -0.001370843 0.000522242 0.000942626 10 1 0.000093663 -0.000835448 0.000741299 11 6 -0.000262421 -0.000077413 -0.000234210 12 1 -0.000691370 -0.000119461 0.000719991 13 1 0.000218202 -0.000071616 -0.000124827 14 1 0.000303879 -0.000025634 -0.000342054 15 8 0.004517936 -0.001310036 0.004778309 16 8 -0.002587374 -0.005873313 -0.000761270 17 1 0.000807758 0.004927035 -0.001934288 18 1 -0.000020491 -0.000234003 -0.000470178 19 8 -0.001531990 0.001629230 0.001113913 20 8 0.000657470 -0.003075563 -0.003595548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873313 RMS 0.001719036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008692785 RMS 0.002097537 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.18002 0.00166 0.00257 0.00303 0.00917 Eigenvalues --- 0.01140 0.01650 0.02773 0.03543 0.03872 Eigenvalues --- 0.04062 0.04301 0.04438 0.04606 0.05615 Eigenvalues --- 0.05658 0.06012 0.07252 0.07707 0.10665 Eigenvalues --- 0.11774 0.12051 0.12158 0.13343 0.13947 Eigenvalues --- 0.14242 0.15071 0.16691 0.17515 0.18742 Eigenvalues --- 0.20022 0.22394 0.23214 0.23936 0.26240 Eigenvalues --- 0.26729 0.27753 0.29438 0.30668 0.31383 Eigenvalues --- 0.32125 0.32357 0.32905 0.33066 0.33287 Eigenvalues --- 0.33560 0.33612 0.34278 0.34324 0.42567 Eigenvalues --- 0.48202 0.62436 0.71802 1.47202 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94470 0.15513 0.09570 0.09064 -0.08751 D13 A30 D9 A7 D3 1 -0.06745 0.05836 0.05779 0.04812 -0.04789 RFO step: Lambda0=4.082108171D-05 Lambda=-5.72815668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06024664 RMS(Int)= 0.03675440 Iteration 2 RMS(Cart)= 0.03549902 RMS(Int)= 0.01569358 Iteration 3 RMS(Cart)= 0.02564672 RMS(Int)= 0.00191895 Iteration 4 RMS(Cart)= 0.00184006 RMS(Int)= 0.00000776 Iteration 5 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000694 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 -0.00008 0.00000 0.00034 0.00034 2.06672 R2 2.05729 0.00006 0.00000 0.00008 0.00008 2.05737 R3 2.05329 0.00051 0.00000 0.00039 0.00039 2.05368 R4 2.84413 0.00072 0.00000 0.00173 0.00173 2.84587 R5 2.85072 0.00063 0.00000 0.00215 0.00215 2.85287 R6 2.63629 -0.00333 0.00000 -0.00875 -0.00875 2.62754 R7 2.30217 -0.00004 0.00000 -0.00644 -0.00644 2.29573 R8 2.06577 0.00001 0.00000 -0.00058 -0.00058 2.06519 R9 2.92163 -0.00285 0.00000 -0.00382 -0.00382 2.91781 R10 2.05699 0.00028 0.00000 0.00067 0.00067 2.05766 R11 2.06092 0.00015 0.00000 0.00064 0.00064 2.06156 R12 2.86728 -0.00036 0.00000 -0.00062 -0.00062 2.86665 R13 2.69497 -0.00330 0.00000 -0.00404 -0.00404 2.69092 R14 2.05037 0.00074 0.00000 0.00220 0.00220 2.05257 R15 2.05727 0.00011 0.00000 0.00034 0.00034 2.05760 R16 2.05906 0.00035 0.00000 0.00071 0.00071 2.05977 R17 2.69988 -0.00135 0.00000 -0.00799 -0.00799 2.69189 R18 1.83142 -0.00220 0.00000 -0.00755 -0.00755 1.82387 R19 2.63331 -0.00555 0.00000 -0.00868 -0.00868 2.62463 A1 1.89422 0.00005 0.00000 0.00077 0.00077 1.89500 A2 1.89717 -0.00045 0.00000 -0.00150 -0.00151 1.89566 A3 1.91413 -0.00008 0.00000 0.00339 0.00339 1.91752 A4 1.90346 -0.00034 0.00000 -0.00265 -0.00265 1.90081 A5 1.92390 0.00001 0.00000 -0.00612 -0.00612 1.91778 A6 1.93036 0.00080 0.00000 0.00605 0.00604 1.93640 A7 2.06261 0.00088 0.00000 -0.00349 -0.00349 2.05912 A8 2.01244 -0.00025 0.00000 0.00423 0.00420 2.01664 A9 1.89346 -0.00089 0.00000 -0.00724 -0.00724 1.88622 A10 1.91804 0.00097 0.00000 0.00174 0.00174 1.91978 A11 1.97064 -0.00514 0.00000 -0.00420 -0.00420 1.96644 A12 1.88809 0.00211 0.00000 0.00084 0.00083 1.88892 A13 1.90599 0.00250 0.00000 0.00697 0.00697 1.91296 A14 1.88866 -0.00083 0.00000 -0.00316 -0.00316 1.88550 A15 1.89049 0.00049 0.00000 -0.00236 -0.00237 1.88813 A16 1.89017 0.00187 0.00000 0.00153 0.00154 1.89171 A17 2.00949 -0.00006 0.00000 -0.00427 -0.00427 2.00521 A18 1.87382 -0.00430 0.00000 0.00044 0.00044 1.87425 A19 1.90549 -0.00047 0.00000 0.00645 0.00645 1.91194 A20 1.79398 -0.00004 0.00000 -0.00423 -0.00423 1.78975 A21 1.97700 0.00302 0.00000 0.00012 0.00012 1.97712 A22 1.95818 -0.00079 0.00000 -0.00733 -0.00734 1.95085 A23 1.91417 -0.00001 0.00000 0.00116 0.00115 1.91532 A24 1.90798 0.00007 0.00000 0.00216 0.00217 1.91014 A25 1.90213 0.00032 0.00000 -0.00091 -0.00092 1.90121 A26 1.88318 0.00051 0.00000 0.00571 0.00572 1.88890 A27 1.89707 -0.00008 0.00000 -0.00058 -0.00058 1.89649 A28 1.92583 0.00381 0.00000 0.00132 0.00132 1.92715 A29 1.79384 0.00067 0.00000 -0.01479 -0.01479 1.77904 A30 1.90741 -0.00805 0.00000 -0.00165 -0.00165 1.90576 A31 1.73839 -0.00416 0.00000 0.00978 0.00978 1.74816 D1 -1.02439 0.00030 0.00000 -0.00615 -0.00613 -1.03053 D2 1.25555 -0.00044 0.00000 -0.01658 -0.01657 1.23898 D3 1.06017 0.00031 0.00000 -0.00687 -0.00686 1.05331 D4 -2.94307 -0.00042 0.00000 -0.01729 -0.01730 -2.96037 D5 -3.11663 0.00041 0.00000 -0.01026 -0.01027 -3.12690 D6 -0.83669 -0.00032 0.00000 -0.02069 -0.02071 -0.85739 D7 1.65025 0.00095 0.00000 0.03913 0.03915 1.68940 D8 -2.50031 0.00132 0.00000 0.04646 0.04648 -2.45384 D9 -0.40834 0.00016 0.00000 0.04147 0.04148 -0.36686 D10 -0.68259 0.00142 0.00000 0.04388 0.04386 -0.63872 D11 1.45004 0.00179 0.00000 0.05121 0.05119 1.50123 D12 -2.74118 0.00064 0.00000 0.04621 0.04620 -2.69498 D13 1.15647 -0.00198 0.00000 -0.11600 -0.11599 1.04048 D14 -2.76807 -0.00184 0.00000 -0.12435 -0.12436 -2.89242 D15 2.83099 -0.00021 0.00000 -0.00407 -0.00407 2.82692 D16 -1.31415 0.00056 0.00000 0.00255 0.00255 -1.31159 D17 0.90513 0.00100 0.00000 -0.00012 -0.00011 0.90502 D18 -1.31283 -0.00066 0.00000 0.00034 0.00034 -1.31249 D19 0.82522 0.00012 0.00000 0.00696 0.00696 0.83218 D20 3.04450 0.00055 0.00000 0.00429 0.00429 3.04879 D21 0.74040 0.00001 0.00000 -0.00091 -0.00091 0.73949 D22 2.87845 0.00079 0.00000 0.00571 0.00571 2.88416 D23 -1.18545 0.00123 0.00000 0.00304 0.00304 -1.18242 D24 0.97679 -0.00166 0.00000 0.00724 0.00724 0.98402 D25 3.09326 -0.00178 0.00000 0.00201 0.00201 3.09527 D26 -1.11158 -0.00185 0.00000 0.00330 0.00331 -1.10827 D27 3.10661 0.00038 0.00000 0.01121 0.01121 3.11781 D28 -1.06010 0.00026 0.00000 0.00598 0.00598 -1.05412 D29 1.01824 0.00020 0.00000 0.00727 0.00727 1.02552 D30 -1.18915 0.00176 0.00000 0.01010 0.01010 -1.17905 D31 0.92732 0.00164 0.00000 0.00487 0.00487 0.93220 D32 3.00567 0.00157 0.00000 0.00616 0.00616 3.01184 D33 -1.18686 0.00332 0.00000 0.00005 0.00005 -1.18680 D34 3.10495 0.00293 0.00000 0.00005 0.00004 3.10500 D35 1.05132 0.00206 0.00000 -0.00513 -0.00513 1.04620 D36 0.84869 0.00869 0.00000 0.53831 0.53831 1.38699 D37 0.95452 -0.00204 0.00000 -0.02984 -0.02984 0.92468 Item Value Threshold Converged? Maximum Force 0.008693 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.731085 0.001800 NO RMS Displacement 0.102668 0.001200 NO Predicted change in Energy=-3.801297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918238 -1.432980 -0.181907 2 1 0 -2.312515 -1.630463 -1.182726 3 1 0 -1.511404 -2.359560 0.219636 4 1 0 -2.735334 -1.102448 0.453820 5 6 0 -0.836350 -0.387944 -0.255103 6 1 0 -0.219564 -0.322932 0.918156 7 6 0 0.370247 -0.676696 -1.115256 8 1 0 0.248893 -0.212550 -2.097177 9 6 0 1.688424 -0.193043 -0.472958 10 1 0 2.518181 -0.702435 -0.965044 11 6 0 1.911197 1.306591 -0.524553 12 1 0 1.092170 1.851687 -0.064294 13 1 0 2.836868 1.558804 -0.009686 14 1 0 1.991901 1.625874 -1.563597 15 8 0 -1.268095 0.903311 -0.537165 16 8 0 -2.182340 1.350455 0.459522 17 1 0 -1.587691 1.606434 1.175333 18 1 0 0.436997 -1.754142 -1.257688 19 8 0 1.738523 -0.724374 0.847225 20 8 0 0.752487 -0.123414 1.618985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 H 1.088715 1.771999 0.000000 4 H 1.086760 1.770835 1.770078 0.000000 5 C 1.505968 2.140888 2.137368 2.149239 0.000000 6 H 2.308211 3.240954 2.510904 2.674389 1.327098 7 C 2.584622 2.848058 2.855623 3.505410 1.509675 8 H 3.139134 3.067166 3.616064 4.025558 2.145170 9 C 3.824940 4.310158 3.925861 4.610377 2.541640 10 H 4.563859 4.923844 4.515206 5.456428 3.443225 11 C 4.720934 5.186445 5.070372 5.324560 3.239300 12 H 4.457065 4.996812 4.959216 4.862628 2.961680 13 H 5.620628 6.169569 5.857784 6.192458 4.164443 14 H 5.153139 5.410803 5.597924 5.818975 3.710340 15 O 2.450949 2.815594 3.358314 2.675427 1.390433 16 O 2.868569 3.405846 3.777818 2.514472 2.311798 17 H 3.345056 4.069805 4.080231 3.029144 2.566750 18 H 2.609134 2.753312 2.518984 3.663011 2.119690 19 O 3.864341 4.620888 3.691846 4.507006 2.821042 20 O 3.477203 4.417580 3.476166 3.805393 2.471150 6 7 8 9 10 6 H 0.000000 7 C 2.146577 0.000000 8 H 3.053502 1.092852 0.000000 9 C 2.364845 1.544039 2.170419 0.000000 10 H 3.344505 2.153334 2.582902 1.090928 0.000000 11 C 3.045800 2.580093 2.746669 1.516968 2.144446 12 H 2.723018 2.831681 3.017417 2.168744 3.060784 13 H 3.707236 3.507701 3.767351 2.145347 2.475373 14 H 3.853248 2.851771 2.588936 2.142440 2.460947 15 O 2.172798 2.348356 2.445412 3.153906 4.134899 16 O 2.619744 3.620078 3.858832 4.270213 5.323405 17 H 2.379152 3.780609 4.170260 4.085085 5.174000 18 H 2.685840 1.088868 1.765398 2.149163 2.350118 19 O 2.000073 2.392861 3.339231 1.423975 1.972984 20 O 1.214846 2.815724 3.751188 2.292827 3.182789 11 12 13 14 15 11 C 0.000000 12 H 1.086174 0.000000 13 H 1.088838 1.769953 0.000000 14 H 1.089985 1.763070 1.770058 0.000000 15 O 3.204792 2.587253 4.190302 3.493313 0.000000 16 O 4.210388 3.353809 5.045395 4.646843 1.424487 17 H 3.901504 2.962850 4.580749 4.507283 1.878610 18 H 3.475462 3.854276 4.276974 3.733071 3.238603 19 O 2.456911 2.807977 2.674614 3.376378 3.688583 20 O 2.825292 2.617220 3.134816 3.837314 3.128242 16 17 18 19 20 16 O 0.000000 17 H 0.965153 0.000000 18 H 4.410018 4.616538 0.000000 19 O 4.452909 4.074803 2.680494 0.000000 20 O 3.482794 2.943745 3.321755 1.388897 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943673 -1.433728 -0.095238 2 1 0 -2.351654 -1.665755 -1.083068 3 1 0 -1.544266 -2.348853 0.338720 4 1 0 -2.749282 -1.067286 0.535445 5 6 0 -0.849372 -0.406875 -0.221806 6 1 0 -0.218678 -0.303267 0.941241 7 6 0 0.343698 -0.745692 -1.082564 8 1 0 0.217291 -0.319539 -2.080933 9 6 0 1.675089 -0.254302 -0.474295 10 1 0 2.492676 -0.793879 -0.954431 11 6 0 1.916466 1.238994 -0.588296 12 1 0 1.109707 1.812833 -0.141504 13 1 0 2.851012 1.499266 -0.093878 14 1 0 1.989591 1.515455 -1.640099 15 8 0 -1.267674 0.877702 -0.550727 16 8 0 -2.164873 1.376346 0.436974 17 1 0 -1.558998 1.652787 1.135555 18 1 0 0.395033 -1.828755 -1.182430 19 8 0 1.733185 -0.733135 0.865500 20 8 0 0.763652 -0.088837 1.623075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2603508 1.1842142 1.1038527 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2915667355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.2790531658 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998585 -0.050924 -0.001444 -0.015279 Ang= -6.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.825870317 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 0.000175356 -0.000032902 0.000561152 2 1 -0.000015946 0.000075206 -0.000018183 3 1 0.000028608 -0.000048065 -0.000109354 4 1 0.000159241 0.000046300 0.000076486 5 6 -0.001153879 -0.001072501 -0.000596783 6 1 -0.000076928 0.000092069 0.000391868 7 6 -0.000172209 -0.000145702 -0.000076565 8 1 0.000117872 0.000219293 0.000054162 9 6 0.000051676 -0.000287643 0.000009264 10 1 0.000039895 0.000000846 0.000087451 11 6 0.000041559 -0.000061572 -0.000040982 12 1 0.000099152 0.000060740 -0.000039964 13 1 0.000013244 0.000007354 -0.000029848 14 1 -0.000103331 0.000041722 0.000046004 15 8 0.001039352 0.002440781 0.001409828 16 8 -0.000456912 -0.003126442 -0.000893394 17 1 0.000809281 0.001456074 -0.000333073 18 1 -0.000158338 0.000056445 -0.000211430 19 8 0.000177191 0.000112759 -0.000050716 20 8 -0.000614886 0.000165238 -0.000235925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126442 RMS 0.000670014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703343 RMS 0.000481001 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.18004 0.00166 0.00271 0.00304 0.00846 Eigenvalues --- 0.01280 0.01669 0.02773 0.03575 0.03885 Eigenvalues --- 0.04068 0.04301 0.04439 0.04608 0.05615 Eigenvalues --- 0.05658 0.06012 0.07256 0.07718 0.10673 Eigenvalues --- 0.11776 0.12052 0.12159 0.13344 0.13947 Eigenvalues --- 0.14242 0.15074 0.16693 0.17515 0.18743 Eigenvalues --- 0.20024 0.22394 0.23216 0.23936 0.26263 Eigenvalues --- 0.26753 0.27762 0.29445 0.30670 0.31416 Eigenvalues --- 0.32133 0.32363 0.32905 0.33066 0.33287 Eigenvalues --- 0.33560 0.33614 0.34280 0.34324 0.42637 Eigenvalues --- 0.48213 0.62472 0.71833 1.47202 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94468 0.15517 0.09557 0.09064 -0.08746 D13 A30 D9 A7 A10 1 -0.06769 0.05836 0.05763 0.04833 -0.04809 RFO step: Lambda0=8.579004195D-08 Lambda=-9.36053412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03361879 RMS(Int)= 0.00967402 Iteration 2 RMS(Cart)= 0.01544991 RMS(Int)= 0.00069787 Iteration 3 RMS(Cart)= 0.00068601 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 0.00001 0.00000 0.00033 0.00033 2.06705 R2 2.05737 0.00001 0.00000 -0.00007 -0.00007 2.05730 R3 2.05368 -0.00006 0.00000 -0.00077 -0.00077 2.05291 R4 2.84587 -0.00025 0.00000 -0.00257 -0.00257 2.84329 R5 2.85287 -0.00047 0.00000 -0.00155 -0.00155 2.85133 R6 2.62754 0.00025 0.00000 0.00599 0.00599 2.63353 R7 2.29573 -0.00018 0.00000 0.00517 0.00517 2.30090 R8 2.06519 0.00003 0.00000 0.00019 0.00019 2.06538 R9 2.91781 -0.00022 0.00000 0.00207 0.00207 2.91988 R10 2.05766 -0.00004 0.00000 -0.00036 -0.00036 2.05730 R11 2.06156 -0.00001 0.00000 -0.00001 -0.00001 2.06155 R12 2.86665 0.00005 0.00000 0.00063 0.00063 2.86729 R13 2.69092 -0.00006 0.00000 -0.00122 -0.00122 2.68970 R14 2.05257 -0.00006 0.00000 -0.00007 -0.00007 2.05250 R15 2.05760 0.00000 0.00000 0.00002 0.00002 2.05763 R16 2.05977 -0.00004 0.00000 -0.00010 -0.00010 2.05967 R17 2.69189 -0.00161 0.00000 -0.00650 -0.00650 2.68539 R18 1.82387 0.00064 0.00000 0.00019 0.00019 1.82407 R19 2.62463 0.00069 0.00000 0.00077 0.00077 2.62541 A1 1.89500 0.00000 0.00000 -0.00021 -0.00020 1.89479 A2 1.89566 0.00011 0.00000 0.00169 0.00169 1.89735 A3 1.91752 -0.00004 0.00000 0.00165 0.00165 1.91917 A4 1.90081 0.00007 0.00000 0.00028 0.00028 1.90109 A5 1.91778 0.00005 0.00000 -0.00259 -0.00259 1.91518 A6 1.93640 -0.00018 0.00000 -0.00078 -0.00078 1.93563 A7 2.05912 0.00020 0.00000 0.00257 0.00257 2.06168 A8 2.01664 0.00011 0.00000 0.00201 0.00201 2.01865 A9 1.88622 -0.00005 0.00000 0.00000 -0.00001 1.88621 A10 1.91978 0.00062 0.00000 0.00105 0.00104 1.92082 A11 1.96644 -0.00109 0.00000 -0.00037 -0.00037 1.96607 A12 1.88892 0.00004 0.00000 0.00034 0.00034 1.88926 A13 1.91296 0.00010 0.00000 -0.00389 -0.00389 1.90907 A14 1.88550 -0.00014 0.00000 -0.00115 -0.00115 1.88435 A15 1.88813 0.00051 0.00000 0.00410 0.00410 1.89223 A16 1.89171 0.00008 0.00000 0.00100 0.00099 1.89271 A17 2.00521 0.00011 0.00000 -0.00287 -0.00287 2.00234 A18 1.87425 -0.00015 0.00000 0.00536 0.00536 1.87962 A19 1.91194 -0.00012 0.00000 -0.00187 -0.00187 1.91007 A20 1.78975 0.00022 0.00000 0.00040 0.00039 1.79014 A21 1.97712 -0.00012 0.00000 -0.00152 -0.00152 1.97560 A22 1.95085 0.00014 0.00000 -0.00023 -0.00023 1.95062 A23 1.91532 -0.00001 0.00000 0.00073 0.00073 1.91605 A24 1.91014 0.00003 0.00000 0.00102 0.00102 1.91116 A25 1.90121 -0.00005 0.00000 -0.00078 -0.00078 1.90043 A26 1.88890 -0.00010 0.00000 -0.00083 -0.00083 1.88807 A27 1.89649 0.00000 0.00000 0.00007 0.00007 1.89655 A28 1.92715 -0.00201 0.00000 -0.01804 -0.01804 1.90911 A29 1.77904 -0.00080 0.00000 -0.01386 -0.01386 1.76518 A30 1.90576 -0.00004 0.00000 -0.00032 -0.00032 1.90544 A31 1.74816 0.00080 0.00000 -0.00023 -0.00023 1.74793 D1 -1.03053 -0.00023 0.00000 -0.02959 -0.02959 -1.06012 D2 1.23898 0.00002 0.00000 -0.02463 -0.02463 1.21435 D3 1.05331 -0.00022 0.00000 -0.03043 -0.03043 1.02288 D4 -2.96037 0.00003 0.00000 -0.02546 -0.02546 -2.98583 D5 -3.12690 -0.00022 0.00000 -0.03228 -0.03228 3.12401 D6 -0.85739 0.00004 0.00000 -0.02732 -0.02731 -0.88471 D7 1.68940 0.00030 0.00000 0.01139 0.01139 1.70079 D8 -2.45384 0.00011 0.00000 0.00687 0.00687 -2.44697 D9 -0.36686 0.00010 0.00000 0.01198 0.01198 -0.35488 D10 -0.63872 0.00000 0.00000 0.00596 0.00596 -0.63276 D11 1.50123 -0.00019 0.00000 0.00144 0.00144 1.50267 D12 -2.69498 -0.00020 0.00000 0.00656 0.00656 -2.68842 D13 1.04048 -0.00055 0.00000 -0.03133 -0.03133 1.00915 D14 -2.89242 -0.00021 0.00000 -0.02573 -0.02573 -2.91815 D15 2.82692 -0.00026 0.00000 -0.02739 -0.02739 2.79953 D16 -1.31159 -0.00028 0.00000 -0.03105 -0.03105 -1.34264 D17 0.90502 -0.00048 0.00000 -0.03082 -0.03082 0.87420 D18 -1.31249 -0.00015 0.00000 -0.02913 -0.02912 -1.34161 D19 0.83218 -0.00017 0.00000 -0.03279 -0.03278 0.79940 D20 3.04879 -0.00037 0.00000 -0.03256 -0.03256 3.01623 D21 0.73949 0.00002 0.00000 -0.03032 -0.03032 0.70916 D22 2.88416 0.00000 0.00000 -0.03398 -0.03399 2.85017 D23 -1.18242 -0.00020 0.00000 -0.03376 -0.03376 -1.21618 D24 0.98402 -0.00008 0.00000 0.00992 0.00992 0.99394 D25 3.09527 -0.00007 0.00000 0.00928 0.00928 3.10455 D26 -1.10827 -0.00006 0.00000 0.01042 0.01042 -1.09785 D27 3.11781 0.00001 0.00000 0.00775 0.00775 3.12556 D28 -1.05412 0.00002 0.00000 0.00711 0.00711 -1.04702 D29 1.02552 0.00003 0.00000 0.00825 0.00825 1.03377 D30 -1.17905 0.00013 0.00000 0.00619 0.00619 -1.17286 D31 0.93220 0.00015 0.00000 0.00555 0.00555 0.93775 D32 3.01184 0.00015 0.00000 0.00670 0.00670 3.01854 D33 -1.18680 0.00008 0.00000 0.00723 0.00723 -1.17957 D34 3.10500 -0.00005 0.00000 0.00387 0.00387 3.10887 D35 1.04620 0.00002 0.00000 0.00658 0.00658 1.05278 D36 1.38699 0.00270 0.00000 0.28189 0.28189 1.66889 D37 0.92468 0.00026 0.00000 0.02269 0.02269 0.94737 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.288286 0.001800 NO RMS Displacement 0.045166 0.001200 NO Predicted change in Energy=-5.134563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912006 -1.449677 -0.183679 2 1 0 -2.333754 -1.612433 -1.179727 3 1 0 -1.490922 -2.388491 0.172041 4 1 0 -2.710255 -1.144940 0.487212 5 6 0 -0.834560 -0.401381 -0.247136 6 1 0 -0.232018 -0.336765 0.925313 7 6 0 0.368492 -0.669661 -1.117390 8 1 0 0.246153 -0.180575 -2.087118 9 6 0 1.689206 -0.198470 -0.468438 10 1 0 2.516884 -0.716479 -0.954989 11 6 0 1.926317 1.299039 -0.527215 12 1 0 1.114283 1.853727 -0.066112 13 1 0 2.855924 1.545272 -0.016537 14 1 0 2.005750 1.614295 -1.567529 15 8 0 -1.270679 0.897661 -0.500955 16 8 0 -2.203021 1.285950 0.498718 17 1 0 -1.629797 1.758989 1.114644 18 1 0 0.433010 -1.742894 -1.288358 19 8 0 1.731658 -0.721228 0.854735 20 8 0 0.743689 -0.111764 1.618043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093834 0.000000 3 H 1.088677 1.771979 0.000000 4 H 1.086352 1.771719 1.769893 0.000000 5 C 1.504607 2.141017 2.134273 2.147179 0.000000 6 H 2.300173 3.236636 2.522268 2.643244 1.319798 7 C 2.584745 2.862662 2.841553 3.504185 1.508857 8 H 3.145052 3.086988 3.605013 4.037019 2.145281 9 C 3.823001 4.323128 3.914029 4.600470 2.541563 10 H 4.554949 4.937806 4.486460 5.439347 3.439843 11 C 4.733517 5.201024 5.075861 5.338529 3.254584 12 H 4.481599 5.014316 4.983996 4.891346 2.986013 13 H 5.633011 6.185213 5.865588 6.202689 4.178793 14 H 5.162536 5.421573 5.592415 5.837468 3.724748 15 O 2.453968 2.809169 3.361580 2.687205 1.393604 16 O 2.834433 3.351849 3.757035 2.483273 2.296969 17 H 3.472870 4.138378 4.255511 3.161307 2.674705 18 H 2.608714 2.771968 2.500215 3.659277 2.119088 19 O 3.858138 4.632586 3.691999 4.477186 2.811031 20 O 3.476914 4.421559 3.502555 3.778354 2.460415 6 7 8 9 10 6 H 0.000000 7 C 2.155009 0.000000 8 H 3.054142 1.092953 0.000000 9 C 2.377555 1.545137 2.168605 0.000000 10 H 3.352041 2.155030 2.593285 1.090924 0.000000 11 C 3.073126 2.578936 2.728646 1.517304 2.143379 12 H 2.755668 2.833527 2.996081 2.168851 3.059959 13 H 3.736914 3.507866 3.751900 2.146178 2.472075 14 H 3.876661 2.845997 2.566654 2.143436 2.463528 15 O 2.153337 2.350185 2.445258 3.156498 4.142128 16 O 2.588443 3.612325 3.851713 4.276485 5.329210 17 H 2.526226 3.856614 4.187168 4.165763 5.254168 18 H 2.705512 1.088679 1.764589 2.153031 2.346741 19 O 2.002203 2.397948 3.339690 1.423329 1.972740 20 O 1.217582 2.816845 3.739050 2.292362 3.182828 11 12 13 14 15 11 C 0.000000 12 H 1.086137 0.000000 13 H 1.088848 1.769439 0.000000 14 H 1.089931 1.762468 1.770066 0.000000 15 O 3.222201 2.605992 4.205105 3.519393 0.000000 16 O 4.254896 3.412610 5.091724 4.700099 1.421047 17 H 3.943755 2.988836 4.631084 4.520198 1.865747 18 H 3.473135 3.859236 4.277859 3.717818 3.239613 19 O 2.455434 2.803480 2.675838 3.375967 3.670520 20 O 2.826855 2.614741 3.143113 3.836658 3.093019 16 17 18 19 20 16 O 0.000000 17 H 0.965254 0.000000 18 H 4.395019 4.721523 0.000000 19 O 4.431388 4.185499 2.706129 0.000000 20 O 3.448128 3.063749 3.347278 1.389305 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947950 -1.428023 -0.077043 2 1 0 -2.375144 -1.653069 -1.058538 3 1 0 -1.547607 -2.347852 0.345872 4 1 0 -2.737824 -1.057261 0.570101 5 6 0 -0.847122 -0.411903 -0.216748 6 1 0 -0.241077 -0.276010 0.947773 7 6 0 0.347905 -0.770011 -1.065465 8 1 0 0.234879 -0.350009 -2.068146 9 6 0 1.680180 -0.283101 -0.452759 10 1 0 2.494982 -0.853793 -0.900557 11 6 0 1.951091 1.200395 -0.620261 12 1 0 1.152713 1.805454 -0.200512 13 1 0 2.886998 1.461855 -0.129030 14 1 0 2.035709 1.437350 -1.680752 15 8 0 -1.254133 0.874856 -0.564207 16 8 0 -2.175555 1.355864 0.404806 17 1 0 -1.590598 1.859230 0.984602 18 1 0 0.387741 -1.854018 -1.157999 19 8 0 1.713237 -0.709180 0.904897 20 8 0 0.740777 -0.023543 1.622109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2755694 1.1804897 1.1052524 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.4429311488 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.4305254646 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014252 0.003539 0.002124 Ang= 1.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826273612 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 -0.000049785 -0.000043922 -0.000226270 2 1 -0.000080276 0.000007744 0.000036915 3 1 0.000027157 0.000015243 -0.000011170 4 1 -0.000074255 -0.000085164 0.000068710 5 6 0.000304008 0.000939780 0.000095093 6 1 0.000030528 -0.000149379 -0.000556536 7 6 0.000275847 -0.000132487 0.000042321 8 1 -0.000055929 0.000014154 0.000055075 9 6 -0.000079199 0.000071021 -0.000065327 10 1 -0.000004047 -0.000072199 0.000048438 11 6 -0.000022933 0.000063917 -0.000035799 12 1 -0.000116953 -0.000080175 0.000119114 13 1 0.000012950 -0.000001634 -0.000021162 14 1 0.000040568 -0.000031403 -0.000055919 15 8 0.000346957 -0.001492623 -0.000653819 16 8 -0.000396911 0.001493593 0.001001515 17 1 -0.000706776 -0.000291830 -0.000232520 18 1 0.000047299 -0.000035119 -0.000055646 19 8 -0.000293346 0.000109187 0.000182904 20 8 0.000795096 -0.000298705 0.000264082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493593 RMS 0.000393833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201841 RMS 0.000412031 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17968 0.00166 0.00237 0.00303 0.00946 Eigenvalues --- 0.01060 0.01683 0.02773 0.03543 0.03868 Eigenvalues --- 0.04056 0.04303 0.04438 0.04601 0.05615 Eigenvalues --- 0.05659 0.06014 0.07246 0.07698 0.10669 Eigenvalues --- 0.11774 0.12050 0.12159 0.13348 0.13950 Eigenvalues --- 0.14242 0.15070 0.16695 0.17532 0.18743 Eigenvalues --- 0.20029 0.22394 0.23211 0.23939 0.26234 Eigenvalues --- 0.26765 0.27729 0.29435 0.30701 0.31370 Eigenvalues --- 0.32129 0.32369 0.32905 0.33065 0.33287 Eigenvalues --- 0.33563 0.33612 0.34272 0.34324 0.42548 Eigenvalues --- 0.48226 0.62578 0.71813 1.47237 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94485 0.15388 0.09569 0.09039 -0.08832 D13 A30 D9 A10 A7 1 -0.06793 0.05841 0.05813 -0.04846 0.04792 RFO step: Lambda0=3.997922589D-07 Lambda=-1.25596335D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03527554 RMS(Int)= 0.00036038 Iteration 2 RMS(Cart)= 0.00052985 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 0.00000 0.00000 -0.00014 -0.00014 2.06691 R2 2.05730 -0.00001 0.00000 -0.00020 -0.00020 2.05710 R3 2.05291 0.00007 0.00000 0.00020 0.00020 2.05311 R4 2.84329 0.00019 0.00000 0.00113 0.00113 2.84442 R5 2.85133 0.00065 0.00000 0.00355 0.00355 2.85487 R6 2.63353 -0.00005 0.00000 -0.00267 -0.00267 2.63086 R7 2.30090 0.00032 0.00000 -0.00027 -0.00027 2.30063 R8 2.06538 -0.00004 0.00000 -0.00055 -0.00055 2.06483 R9 2.91988 0.00014 0.00000 -0.00074 -0.00074 2.91915 R10 2.05730 0.00005 0.00000 -0.00016 -0.00016 2.05715 R11 2.06155 0.00001 0.00000 -0.00008 -0.00008 2.06147 R12 2.86729 -0.00007 0.00000 -0.00019 -0.00019 2.86710 R13 2.68970 0.00004 0.00000 -0.00026 -0.00026 2.68944 R14 2.05250 0.00010 0.00000 0.00040 0.00040 2.05290 R15 2.05763 0.00000 0.00000 -0.00004 -0.00004 2.05758 R16 2.05967 0.00005 0.00000 -0.00002 -0.00002 2.05965 R17 2.68539 0.00159 0.00000 0.00499 0.00499 2.69038 R18 1.82407 -0.00071 0.00000 -0.00178 -0.00178 1.82228 R19 2.62541 -0.00094 0.00000 -0.00039 -0.00039 2.62502 A1 1.89479 0.00000 0.00000 0.00135 0.00135 1.89615 A2 1.89735 -0.00008 0.00000 -0.00111 -0.00111 1.89624 A3 1.91917 0.00008 0.00000 0.00027 0.00027 1.91944 A4 1.90109 -0.00005 0.00000 -0.00064 -0.00063 1.90046 A5 1.91518 -0.00008 0.00000 -0.00266 -0.00266 1.91252 A6 1.93563 0.00013 0.00000 0.00277 0.00277 1.93840 A7 2.06168 -0.00019 0.00000 -0.00326 -0.00327 2.05842 A8 2.01865 -0.00011 0.00000 0.00057 0.00056 2.01921 A9 1.88621 0.00001 0.00000 -0.00318 -0.00319 1.88302 A10 1.92082 -0.00064 0.00000 -0.00278 -0.00278 1.91804 A11 1.96607 0.00103 0.00000 0.00096 0.00096 1.96703 A12 1.88926 0.00002 0.00000 0.00159 0.00159 1.89086 A13 1.90907 -0.00007 0.00000 -0.00016 -0.00016 1.90890 A14 1.88435 0.00013 0.00000 0.00062 0.00062 1.88497 A15 1.89223 -0.00049 0.00000 -0.00017 -0.00017 1.89206 A16 1.89271 0.00002 0.00000 0.00044 0.00044 1.89314 A17 2.00234 -0.00028 0.00000 -0.00233 -0.00233 2.00001 A18 1.87962 0.00017 0.00000 -0.00048 -0.00048 1.87914 A19 1.91007 0.00017 0.00000 0.00186 0.00186 1.91193 A20 1.79014 -0.00028 0.00000 0.00049 0.00049 1.79063 A21 1.97560 0.00020 0.00000 0.00035 0.00034 1.97594 A22 1.95062 -0.00020 0.00000 -0.00185 -0.00185 1.94876 A23 1.91605 0.00004 0.00000 0.00075 0.00075 1.91680 A24 1.91116 -0.00002 0.00000 0.00001 0.00001 1.91117 A25 1.90043 0.00007 0.00000 -0.00083 -0.00083 1.89960 A26 1.88807 0.00013 0.00000 0.00162 0.00162 1.88969 A27 1.89655 0.00000 0.00000 0.00037 0.00037 1.89692 A28 1.90911 0.00220 0.00000 0.00939 0.00939 1.91850 A29 1.76518 0.00066 0.00000 0.00264 0.00264 1.76783 A30 1.90544 -0.00003 0.00000 -0.00053 -0.00053 1.90490 A31 1.74793 -0.00105 0.00000 -0.00022 -0.00022 1.74770 D1 -1.06012 0.00012 0.00000 -0.03056 -0.03056 -1.09068 D2 1.21435 -0.00019 0.00000 -0.03845 -0.03845 1.17590 D3 1.02288 0.00012 0.00000 -0.03038 -0.03038 0.99250 D4 -2.98583 -0.00019 0.00000 -0.03826 -0.03826 -3.02410 D5 3.12401 0.00009 0.00000 -0.03114 -0.03114 3.09287 D6 -0.88471 -0.00022 0.00000 -0.03902 -0.03902 -0.92373 D7 1.70079 -0.00007 0.00000 0.03467 0.03467 1.73546 D8 -2.44697 0.00009 0.00000 0.03311 0.03311 -2.41385 D9 -0.35488 0.00012 0.00000 0.03456 0.03456 -0.32031 D10 -0.63276 0.00026 0.00000 0.04029 0.04029 -0.59248 D11 1.50267 0.00043 0.00000 0.03873 0.03873 1.54140 D12 -2.68842 0.00046 0.00000 0.04018 0.04018 -2.64824 D13 1.00915 -0.00008 0.00000 -0.03171 -0.03171 0.97744 D14 -2.91815 -0.00045 0.00000 -0.03911 -0.03911 -2.95726 D15 2.79953 0.00028 0.00000 0.00149 0.00149 2.80103 D16 -1.34264 0.00031 0.00000 0.00262 0.00262 -1.34002 D17 0.87420 0.00051 0.00000 0.00095 0.00096 0.87515 D18 -1.34161 0.00011 0.00000 -0.00154 -0.00154 -1.34315 D19 0.79940 0.00015 0.00000 -0.00040 -0.00040 0.79899 D20 3.01623 0.00034 0.00000 -0.00207 -0.00207 3.01416 D21 0.70916 -0.00006 0.00000 -0.00098 -0.00098 0.70818 D22 2.85017 -0.00002 0.00000 0.00015 0.00015 2.85032 D23 -1.21618 0.00018 0.00000 -0.00152 -0.00152 -1.21770 D24 0.99394 0.00009 0.00000 0.00269 0.00269 0.99663 D25 3.10455 0.00007 0.00000 0.00092 0.00093 3.10547 D26 -1.09785 0.00008 0.00000 0.00183 0.00183 -1.09602 D27 3.12556 0.00005 0.00000 0.00303 0.00303 3.12859 D28 -1.04702 0.00003 0.00000 0.00127 0.00127 -1.04575 D29 1.03377 0.00003 0.00000 0.00218 0.00218 1.03595 D30 -1.17286 -0.00008 0.00000 0.00499 0.00499 -1.16787 D31 0.93775 -0.00010 0.00000 0.00322 0.00322 0.94097 D32 3.01854 -0.00009 0.00000 0.00413 0.00413 3.02267 D33 -1.17957 0.00013 0.00000 -0.00812 -0.00812 -1.18770 D34 3.10887 0.00016 0.00000 -0.00865 -0.00865 3.10022 D35 1.05278 0.00004 0.00000 -0.01131 -0.01131 1.04146 D36 1.66889 -0.00002 0.00000 0.00627 0.00627 1.67515 D37 0.94737 -0.00034 0.00000 -0.01298 -0.01298 0.93439 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.151335 0.001800 NO RMS Displacement 0.035294 0.001200 NO Predicted change in Energy=-6.378121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898384 -1.449011 -0.160952 2 1 0 -2.347694 -1.606291 -1.145683 3 1 0 -1.454783 -2.385437 0.172683 4 1 0 -2.680897 -1.162477 0.536155 5 6 0 -0.833775 -0.388263 -0.244984 6 1 0 -0.217358 -0.318810 0.922301 7 6 0 0.365148 -0.656795 -1.124070 8 1 0 0.242347 -0.151327 -2.084971 9 6 0 1.692978 -0.207728 -0.474880 10 1 0 2.513684 -0.726123 -0.972610 11 6 0 1.940211 1.288706 -0.513299 12 1 0 1.134715 1.840477 -0.036986 13 1 0 2.874544 1.521780 -0.005126 14 1 0 2.014480 1.618749 -1.549389 15 8 0 -1.285404 0.899720 -0.519435 16 8 0 -2.254468 1.290348 0.447630 17 1 0 -1.709880 1.783954 1.071869 18 1 0 0.419218 -1.727719 -1.311787 19 8 0 1.735730 -0.749767 0.840351 20 8 0 0.763946 -0.133812 1.618704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093760 0.000000 3 H 1.088572 1.772695 0.000000 4 H 1.086456 1.771037 1.769491 0.000000 5 C 1.505204 2.141682 2.132792 2.149755 0.000000 6 H 2.297094 3.236124 2.522716 2.632472 1.321873 7 C 2.584333 2.874287 2.825230 3.505774 1.510734 8 H 3.157303 3.115686 3.601181 4.054391 2.144698 9 C 3.812769 4.328162 3.882030 4.589610 2.543604 10 H 4.543973 4.943445 4.451264 5.426827 3.442247 11 C 4.728007 5.212202 5.049345 5.335194 3.252571 12 H 4.476135 5.023604 4.960627 4.889286 2.980856 13 H 5.624119 6.193340 5.834469 6.193637 4.178208 14 H 5.162306 5.439892 5.570891 5.842198 3.720501 15 O 2.453730 2.792980 3.361544 2.704502 1.392190 16 O 2.828649 3.307243 3.771802 2.491191 2.305607 17 H 3.465176 4.100988 4.272872 3.148224 2.687041 18 H 2.602571 2.774552 2.479541 3.653095 2.121839 19 O 3.833840 4.620857 3.646995 4.446286 2.812649 20 O 3.461925 4.415012 3.476140 3.754598 2.467952 6 7 8 9 10 6 H 0.000000 7 C 2.154340 0.000000 8 H 3.046812 1.092661 0.000000 9 C 2.369354 1.544746 2.167925 0.000000 10 H 3.348908 2.154983 2.593589 1.090883 0.000000 11 C 3.049616 2.576594 2.725177 1.517206 2.144615 12 H 2.722288 2.830257 2.992967 2.167614 3.060128 13 H 3.715878 3.506464 3.748800 2.146617 2.473724 14 H 3.852854 2.842410 2.561342 2.143350 2.465827 15 O 2.168903 2.347902 2.426855 3.177921 4.157138 16 O 2.639038 3.622706 3.837523 4.321757 5.368288 17 H 2.582945 3.883960 4.185946 4.235407 5.321548 18 H 2.716874 1.088595 1.764684 2.152499 2.346279 19 O 2.001748 2.397100 3.338537 1.423189 1.972967 20 O 1.217439 2.820524 3.740264 2.291650 3.182345 11 12 13 14 15 11 C 0.000000 12 H 1.086347 0.000000 13 H 1.088825 1.769064 0.000000 14 H 1.089921 1.763665 1.770272 0.000000 15 O 3.248990 2.640976 4.237527 3.530869 0.000000 16 O 4.303338 3.467572 5.154155 4.724389 1.423690 17 H 4.010136 3.053601 4.716524 4.557318 1.869305 18 H 3.471286 3.856045 4.277293 3.714857 3.230634 19 O 2.455514 2.800054 2.677994 3.376155 3.700956 20 O 2.820034 2.603190 3.135671 3.830420 3.136824 16 17 18 19 20 16 O 0.000000 17 H 0.964312 0.000000 18 H 4.399191 4.748339 0.000000 19 O 4.498665 4.283173 2.705788 0.000000 20 O 3.537015 3.177526 3.353677 1.389100 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908919 -1.448368 -0.124383 2 1 0 -2.365971 -1.614940 -1.104010 3 1 0 -1.468589 -2.383311 0.217641 4 1 0 -2.684866 -1.148641 0.574515 5 6 0 -0.838634 -0.395160 -0.228693 6 1 0 -0.213740 -0.315186 0.933400 7 6 0 0.352550 -0.681616 -1.112627 8 1 0 0.226097 -0.187178 -2.078779 9 6 0 1.687492 -0.232671 -0.478105 10 1 0 2.501634 -0.762037 -0.975068 11 6 0 1.943340 1.261665 -0.536533 12 1 0 1.144458 1.824050 -0.061498 13 1 0 2.882541 1.495287 -0.037672 14 1 0 2.012385 1.578590 -1.577071 15 8 0 -1.284494 0.892078 -0.515786 16 8 0 -2.244494 1.300308 0.453048 17 1 0 -1.692669 1.798201 1.067449 18 1 0 0.398953 -1.755057 -1.287587 19 8 0 1.736138 -0.758872 0.843339 20 8 0 0.773450 -0.127623 1.620740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2863232 1.1678187 1.0911491 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.4860632373 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.4736942692 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 -0.029887 -0.001753 -0.007979 Ang= -3.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826321088 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 0.000000177 0.000039093 0.000060108 2 1 0.000028660 -0.000029864 -0.000023466 3 1 -0.000012173 -0.000005893 0.000044027 4 1 -0.000023608 -0.000005349 -0.000054356 5 6 0.000023674 -0.000182108 0.000031860 6 1 -0.000054884 0.000035746 -0.000000017 7 6 -0.000128990 0.000121013 -0.000039119 8 1 0.000012372 -0.000042005 -0.000047325 9 6 -0.000046535 -0.000003004 0.000026707 10 1 0.000008129 -0.000003799 -0.000007795 11 6 -0.000021175 -0.000018131 -0.000008407 12 1 -0.000089216 -0.000005665 0.000022405 13 1 0.000002502 0.000006737 0.000012862 14 1 0.000013729 0.000005208 -0.000004252 15 8 -0.000129186 0.000391467 0.000427817 16 8 0.000350333 -0.000381514 -0.000352377 17 1 0.000080127 0.000068140 -0.000022768 18 1 -0.000000107 -0.000006561 0.000033244 19 8 -0.000024710 0.000040340 0.000023443 20 8 0.000010884 -0.000023851 -0.000122590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427817 RMS 0.000121005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636965 RMS 0.000124409 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17969 0.00164 0.00274 0.00323 0.00832 Eigenvalues --- 0.01085 0.01706 0.02772 0.03550 0.03873 Eigenvalues --- 0.04065 0.04305 0.04438 0.04594 0.05615 Eigenvalues --- 0.05659 0.06015 0.07245 0.07700 0.10671 Eigenvalues --- 0.11790 0.12050 0.12160 0.13349 0.13950 Eigenvalues --- 0.14254 0.15071 0.16721 0.17543 0.18763 Eigenvalues --- 0.20032 0.22392 0.23212 0.23962 0.26236 Eigenvalues --- 0.26777 0.27749 0.29518 0.30716 0.31406 Eigenvalues --- 0.32137 0.32379 0.32906 0.33065 0.33287 Eigenvalues --- 0.33563 0.33620 0.34276 0.34336 0.42662 Eigenvalues --- 0.48228 0.62608 0.71885 1.47352 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94483 0.15332 0.09523 0.09009 -0.08863 D13 A30 D9 D6 A7 1 -0.06857 0.05834 0.05643 0.04822 0.04818 RFO step: Lambda0=1.222526715D-07 Lambda=-1.29471489D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986885 RMS(Int)= 0.00003605 Iteration 2 RMS(Cart)= 0.00004798 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 0.00001 0.00000 0.00008 0.00008 2.06698 R2 2.05710 0.00001 0.00000 0.00010 0.00010 2.05720 R3 2.05311 -0.00002 0.00000 -0.00006 -0.00006 2.05304 R4 2.84442 0.00001 0.00000 -0.00014 -0.00014 2.84428 R5 2.85487 -0.00021 0.00000 -0.00090 -0.00090 2.85398 R6 2.63086 -0.00003 0.00000 0.00026 0.00026 2.63112 R7 2.30063 0.00004 0.00000 -0.00037 -0.00037 2.30025 R8 2.06483 0.00002 0.00000 0.00016 0.00016 2.06499 R9 2.91915 -0.00019 0.00000 -0.00035 -0.00035 2.91879 R10 2.05715 0.00000 0.00000 0.00011 0.00011 2.05726 R11 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 R12 2.86710 -0.00003 0.00000 0.00002 0.00002 2.86712 R13 2.68944 -0.00011 0.00000 0.00013 0.00013 2.68957 R14 2.05290 0.00007 0.00000 0.00002 0.00002 2.05291 R15 2.05758 0.00001 0.00000 0.00003 0.00003 2.05761 R16 2.05965 0.00001 0.00000 0.00004 0.00004 2.05969 R17 2.69038 -0.00064 0.00000 -0.00145 -0.00145 2.68893 R18 1.82228 0.00006 0.00000 0.00015 0.00015 1.82244 R19 2.62502 -0.00003 0.00000 -0.00002 -0.00002 2.62500 A1 1.89615 0.00000 0.00000 -0.00050 -0.00050 1.89564 A2 1.89624 -0.00001 0.00000 0.00025 0.00025 1.89648 A3 1.91944 -0.00002 0.00000 0.00005 0.00005 1.91949 A4 1.90046 -0.00002 0.00000 -0.00002 -0.00002 1.90044 A5 1.91252 0.00001 0.00000 0.00050 0.00050 1.91302 A6 1.93840 0.00004 0.00000 -0.00029 -0.00029 1.93812 A7 2.05842 0.00006 0.00000 0.00029 0.00029 2.05870 A8 2.01921 0.00014 0.00000 0.00023 0.00023 2.01943 A9 1.88302 -0.00015 0.00000 0.00031 0.00030 1.88333 A10 1.91804 0.00021 0.00000 0.00110 0.00110 1.91914 A11 1.96703 -0.00053 0.00000 -0.00087 -0.00087 1.96616 A12 1.89086 0.00011 0.00000 -0.00056 -0.00056 1.89029 A13 1.90890 0.00010 0.00000 0.00074 0.00074 1.90965 A14 1.88497 -0.00007 0.00000 -0.00014 -0.00014 1.88483 A15 1.89206 0.00019 0.00000 -0.00028 -0.00028 1.89178 A16 1.89314 0.00008 0.00000 0.00019 0.00019 1.89333 A17 2.00001 -0.00008 0.00000 0.00035 0.00035 2.00036 A18 1.87914 -0.00007 0.00000 -0.00048 -0.00048 1.87865 A19 1.91193 0.00003 0.00000 0.00012 0.00012 1.91205 A20 1.79063 0.00003 0.00000 -0.00009 -0.00009 1.79054 A21 1.97594 0.00004 0.00000 -0.00012 -0.00012 1.97583 A22 1.94876 -0.00008 0.00000 -0.00018 -0.00018 1.94859 A23 1.91680 0.00002 0.00000 -0.00009 -0.00009 1.91671 A24 1.91117 0.00002 0.00000 0.00006 0.00006 1.91123 A25 1.89960 0.00003 0.00000 0.00037 0.00037 1.89996 A26 1.88969 0.00002 0.00000 -0.00013 -0.00013 1.88957 A27 1.89692 -0.00001 0.00000 -0.00002 -0.00002 1.89690 A28 1.91850 -0.00035 0.00000 -0.00118 -0.00118 1.91732 A29 1.76783 -0.00012 0.00000 -0.00045 -0.00045 1.76738 A30 1.90490 -0.00025 0.00000 0.00015 0.00015 1.90505 A31 1.74770 0.00011 0.00000 0.00079 0.00079 1.74850 D1 -1.09068 0.00005 0.00000 0.01425 0.01425 -1.07643 D2 1.17590 0.00004 0.00000 0.01528 0.01528 1.19119 D3 0.99250 0.00004 0.00000 0.01398 0.01398 1.00648 D4 -3.02410 0.00003 0.00000 0.01501 0.01501 -3.00909 D5 3.09287 0.00006 0.00000 0.01410 0.01410 3.10697 D6 -0.92373 0.00004 0.00000 0.01513 0.01513 -0.90860 D7 1.73546 0.00005 0.00000 -0.01264 -0.01264 1.72282 D8 -2.41385 -0.00004 0.00000 -0.01149 -0.01149 -2.42535 D9 -0.32031 -0.00005 0.00000 -0.01276 -0.01276 -0.33307 D10 -0.59248 -0.00007 0.00000 -0.01356 -0.01356 -0.60604 D11 1.54140 -0.00015 0.00000 -0.01241 -0.01241 1.52898 D12 -2.64824 -0.00017 0.00000 -0.01368 -0.01368 -2.66193 D13 0.97744 0.00000 0.00000 0.00426 0.00426 0.98170 D14 -2.95726 0.00008 0.00000 0.00519 0.00519 -2.95207 D15 2.80103 -0.00003 0.00000 0.00489 0.00489 2.80592 D16 -1.34002 0.00001 0.00000 0.00543 0.00543 -1.33459 D17 0.87515 -0.00006 0.00000 0.00514 0.00514 0.88029 D18 -1.34315 -0.00004 0.00000 0.00624 0.00624 -1.33691 D19 0.79899 0.00000 0.00000 0.00678 0.00678 0.80577 D20 3.01416 -0.00008 0.00000 0.00649 0.00649 3.02065 D21 0.70818 0.00003 0.00000 0.00632 0.00632 0.71450 D22 2.85032 0.00007 0.00000 0.00686 0.00686 2.85718 D23 -1.21770 -0.00001 0.00000 0.00657 0.00657 -1.21113 D24 0.99663 -0.00008 0.00000 -0.00249 -0.00249 0.99414 D25 3.10547 -0.00008 0.00000 -0.00220 -0.00220 3.10327 D26 -1.09602 -0.00007 0.00000 -0.00225 -0.00225 -1.09827 D27 3.12859 -0.00002 0.00000 -0.00190 -0.00190 3.12669 D28 -1.04575 -0.00002 0.00000 -0.00162 -0.00162 -1.04737 D29 1.03595 -0.00001 0.00000 -0.00167 -0.00167 1.03428 D30 -1.16787 0.00006 0.00000 -0.00201 -0.00201 -1.16988 D31 0.94097 0.00006 0.00000 -0.00173 -0.00173 0.93925 D32 3.02267 0.00007 0.00000 -0.00177 -0.00177 3.02089 D33 -1.18770 0.00008 0.00000 0.00108 0.00108 -1.18662 D34 3.10022 0.00001 0.00000 0.00110 0.00110 3.10132 D35 1.04146 -0.00006 0.00000 0.00107 0.00107 1.04254 D36 1.67515 0.00010 0.00000 0.00565 0.00565 1.68080 D37 0.93439 -0.00005 0.00000 -0.00056 -0.00056 0.93383 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.033951 0.001800 NO RMS Displacement 0.009867 0.001200 NO Predicted change in Energy=-6.430153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901879 -1.447433 -0.166092 2 1 0 -2.340419 -1.609510 -1.154935 3 1 0 -1.466207 -2.383684 0.178480 4 1 0 -2.691039 -1.153178 0.520170 5 6 0 -0.832328 -0.391355 -0.244685 6 1 0 -0.216847 -0.325782 0.923319 7 6 0 0.366514 -0.661801 -1.122479 8 1 0 0.242716 -0.163185 -2.086920 9 6 0 1.692709 -0.205788 -0.475236 10 1 0 2.515497 -0.720783 -0.973111 11 6 0 1.932955 1.291767 -0.514692 12 1 0 1.124153 1.840009 -0.039891 13 1 0 2.865684 1.529570 -0.005736 14 1 0 2.006799 1.621322 -1.550991 15 8 0 -1.277474 0.900118 -0.513990 16 8 0 -2.240640 1.291714 0.457436 17 1 0 -1.691914 1.784657 1.078693 18 1 0 0.423235 -1.733881 -1.303010 19 8 0 1.738902 -0.746728 0.840408 20 8 0 0.763938 -0.135877 1.618785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093800 0.000000 3 H 1.088625 1.772453 0.000000 4 H 1.086423 1.771201 1.769495 0.000000 5 C 1.505130 2.141681 2.133130 2.149462 0.000000 6 H 2.298749 3.236767 2.520049 2.639837 1.321874 7 C 2.584085 2.868221 2.831296 3.505478 1.510259 8 H 3.152485 3.103713 3.603203 4.047706 2.145137 9 C 3.815535 4.324181 3.892213 4.594086 2.542322 10 H 4.548902 4.939921 4.466024 5.433680 3.441956 11 C 4.725535 5.204713 5.054080 5.331980 3.248475 12 H 4.469907 5.014555 4.959559 4.881447 2.974684 13 H 5.622981 6.186921 5.840614 6.192809 4.174008 14 H 5.158775 5.430786 5.576102 5.835858 3.717250 15 O 2.453958 2.799803 3.361322 2.698829 1.392330 16 O 2.829571 3.320662 3.766445 2.486823 2.304135 17 H 3.469866 4.114610 4.270408 3.152946 2.687982 18 H 2.603995 2.770411 2.487378 3.655120 2.121053 19 O 3.841785 4.622407 3.659303 4.460060 2.813350 20 O 3.465912 4.416124 3.478601 3.765465 2.466953 6 7 8 9 10 6 H 0.000000 7 C 2.153719 0.000000 8 H 3.049455 1.092745 0.000000 9 C 2.369970 1.544560 2.168368 0.000000 10 H 3.349355 2.154976 2.591722 1.090908 0.000000 11 C 3.050571 2.576736 2.728680 1.517217 2.144729 12 H 2.723363 2.829323 2.996673 2.167503 3.060130 13 H 3.715840 3.506433 3.751894 2.146572 2.474376 14 H 3.854611 2.843731 2.565868 2.143416 2.465396 15 O 2.166476 2.347880 2.432221 3.169624 4.150270 16 O 2.632315 3.620718 3.841554 4.310873 5.358867 17 H 2.579519 3.881679 4.190225 4.222824 5.309373 18 H 2.710902 1.088653 1.764706 2.152171 2.347927 19 O 2.002255 2.396579 3.338914 1.423261 1.972974 20 O 1.217241 2.819410 3.742282 2.291818 3.182452 11 12 13 14 15 11 C 0.000000 12 H 1.086355 0.000000 13 H 1.088839 1.769313 0.000000 14 H 1.089943 1.763608 1.770286 0.000000 15 O 3.234230 2.622208 4.221408 3.518800 0.000000 16 O 4.285315 3.445256 5.132801 4.709900 1.422921 17 H 3.990174 3.030598 4.691775 4.541188 1.868370 18 H 3.472066 3.854795 4.277685 3.718408 3.233096 19 O 2.455487 2.800724 2.677150 3.376125 3.693917 20 O 2.820725 2.604820 3.135302 3.831440 3.128798 16 17 18 19 20 16 O 0.000000 17 H 0.964392 0.000000 18 H 4.398821 4.746206 0.000000 19 O 4.487613 4.270268 2.701794 0.000000 20 O 3.523385 3.164073 3.347623 1.389088 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916995 -1.444564 -0.116930 2 1 0 -2.363036 -1.625349 -1.099154 3 1 0 -1.486556 -2.376284 0.246011 4 1 0 -2.699461 -1.128598 0.567342 5 6 0 -0.839664 -0.399147 -0.225906 6 1 0 -0.216321 -0.312223 0.936522 7 6 0 0.351439 -0.698914 -1.104710 8 1 0 0.225491 -0.221173 -2.079384 9 6 0 1.685252 -0.239101 -0.476076 10 1 0 2.500791 -0.771770 -0.967236 11 6 0 1.937050 1.255208 -0.550803 12 1 0 1.135612 1.820484 -0.083547 13 1 0 2.874821 1.496920 -0.053078 14 1 0 2.006946 1.560733 -1.594712 15 8 0 -1.276300 0.889464 -0.521563 16 8 0 -2.230193 1.310565 0.446666 17 1 0 -1.673684 1.812955 1.053257 18 1 0 0.398561 -1.775210 -1.261336 19 8 0 1.735483 -0.750620 0.851137 20 8 0 0.770304 -0.114581 1.621492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2832605 1.1715655 1.0943050 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.7426373758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.7302588274 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004671 -0.000116 0.001154 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826325830 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 0.000007612 -0.000001062 -0.000001201 2 1 0.000001483 0.000000001 0.000000787 3 1 -0.000000549 0.000001208 0.000002027 4 1 -0.000002508 0.000003784 -0.000003171 5 6 0.000025104 -0.000027770 0.000021708 6 1 -0.000037350 0.000006510 -0.000017210 7 6 -0.000028196 0.000015174 -0.000007835 8 1 0.000000177 0.000003137 -0.000000691 9 6 0.000003539 0.000000135 0.000019076 10 1 -0.000000450 0.000001388 -0.000002275 11 6 -0.000005604 -0.000001656 -0.000006430 12 1 0.000052102 0.000004896 0.000003493 13 1 -0.000001131 -0.000000614 -0.000000528 14 1 -0.000003035 0.000002213 0.000003131 15 8 -0.000077760 0.000017635 0.000056897 16 8 0.000070955 -0.000035241 -0.000033430 17 1 -0.000012973 -0.000003978 -0.000013126 18 1 0.000000011 0.000003863 -0.000003452 19 8 -0.000038589 0.000011434 0.000008303 20 8 0.000047163 -0.000001058 -0.000026074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077760 RMS 0.000022363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111355 RMS 0.000028026 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17938 0.00159 0.00227 0.00415 0.00815 Eigenvalues --- 0.01071 0.01727 0.02769 0.03553 0.03877 Eigenvalues --- 0.04083 0.04310 0.04438 0.04597 0.05615 Eigenvalues --- 0.05659 0.06016 0.07245 0.07700 0.10676 Eigenvalues --- 0.11810 0.12050 0.12164 0.13350 0.13950 Eigenvalues --- 0.14268 0.15072 0.16735 0.17547 0.18771 Eigenvalues --- 0.20033 0.22391 0.23217 0.23974 0.26239 Eigenvalues --- 0.26782 0.27782 0.29548 0.30721 0.31429 Eigenvalues --- 0.32143 0.32385 0.32906 0.33066 0.33287 Eigenvalues --- 0.33561 0.33624 0.34275 0.34341 0.42719 Eigenvalues --- 0.48228 0.62620 0.71907 1.47431 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94508 0.15263 0.09505 0.09004 -0.08851 D13 A30 D9 A7 A10 1 -0.06899 0.05813 0.05794 0.04829 -0.04815 RFO step: Lambda0=1.947003966D-08 Lambda=-9.04334195D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265273 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 0.00000 0.00000 0.00001 0.00001 2.06700 R2 2.05720 0.00000 0.00000 0.00002 0.00002 2.05722 R3 2.05304 0.00000 0.00000 -0.00002 -0.00002 2.05302 R4 2.84428 -0.00001 0.00000 -0.00001 -0.00001 2.84427 R5 2.85398 -0.00001 0.00000 -0.00002 -0.00002 2.85396 R6 2.63112 -0.00001 0.00000 0.00002 0.00002 2.63114 R7 2.30025 0.00004 0.00000 -0.00039 -0.00039 2.29986 R8 2.06499 0.00000 0.00000 -0.00002 -0.00002 2.06496 R9 2.91879 0.00002 0.00000 0.00011 0.00011 2.91891 R10 2.05726 0.00000 0.00000 0.00001 0.00001 2.05727 R11 2.06152 0.00000 0.00000 0.00001 0.00001 2.06152 R12 2.86712 0.00001 0.00000 -0.00001 -0.00001 2.86711 R13 2.68957 -0.00004 0.00000 -0.00007 -0.00007 2.68950 R14 2.05291 -0.00003 0.00000 -0.00006 -0.00006 2.05285 R15 2.05761 0.00000 0.00000 0.00002 0.00002 2.05762 R16 2.05969 0.00000 0.00000 -0.00001 -0.00001 2.05968 R17 2.68893 -0.00008 0.00000 -0.00039 -0.00039 2.68854 R18 1.82244 -0.00002 0.00000 -0.00007 -0.00007 1.82237 R19 2.62500 -0.00003 0.00000 -0.00010 -0.00010 2.62490 A1 1.89564 0.00000 0.00000 -0.00009 -0.00009 1.89556 A2 1.89648 0.00000 0.00000 0.00008 0.00008 1.89657 A3 1.91949 0.00000 0.00000 0.00000 0.00000 1.91948 A4 1.90044 0.00000 0.00000 0.00004 0.00004 1.90047 A5 1.91302 0.00000 0.00000 -0.00003 -0.00003 1.91299 A6 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A7 2.05870 -0.00003 0.00000 -0.00030 -0.00030 2.05840 A8 2.01943 -0.00003 0.00000 0.00004 0.00004 2.01947 A9 1.88333 0.00005 0.00000 0.00016 0.00016 1.88349 A10 1.91914 0.00001 0.00000 0.00007 0.00007 1.91921 A11 1.96616 0.00004 0.00000 0.00039 0.00039 1.96656 A12 1.89029 -0.00003 0.00000 -0.00025 -0.00025 1.89004 A13 1.90965 0.00000 0.00000 0.00014 0.00014 1.90979 A14 1.88483 0.00001 0.00000 -0.00008 -0.00008 1.88475 A15 1.89178 -0.00002 0.00000 -0.00031 -0.00031 1.89147 A16 1.89333 -0.00003 0.00000 -0.00021 -0.00021 1.89312 A17 2.00036 0.00011 0.00000 0.00044 0.00044 2.00080 A18 1.87865 -0.00007 0.00000 0.00001 0.00001 1.87866 A19 1.91205 -0.00004 0.00000 -0.00027 -0.00027 1.91177 A20 1.79054 0.00004 0.00000 0.00008 0.00008 1.79061 A21 1.97583 -0.00002 0.00000 -0.00009 -0.00009 1.97574 A22 1.94859 0.00004 0.00000 0.00025 0.00025 1.94884 A23 1.91671 -0.00001 0.00000 -0.00014 -0.00014 1.91657 A24 1.91123 0.00000 0.00000 0.00011 0.00011 1.91134 A25 1.89996 -0.00002 0.00000 -0.00031 -0.00031 1.89965 A26 1.88957 -0.00001 0.00000 0.00013 0.00013 1.88969 A27 1.89690 0.00000 0.00000 -0.00005 -0.00005 1.89685 A28 1.91732 -0.00004 0.00000 -0.00002 -0.00002 1.91731 A29 1.76738 0.00000 0.00000 0.00003 0.00003 1.76741 A30 1.90505 -0.00008 0.00000 -0.00013 -0.00013 1.90492 A31 1.74850 0.00003 0.00000 -0.00004 -0.00004 1.74846 D1 -1.07643 0.00000 0.00000 0.00331 0.00331 -1.07311 D2 1.19119 0.00001 0.00000 0.00329 0.00329 1.19448 D3 1.00648 0.00000 0.00000 0.00318 0.00318 1.00966 D4 -3.00909 0.00001 0.00000 0.00316 0.00316 -3.00593 D5 3.10697 0.00000 0.00000 0.00321 0.00321 3.11018 D6 -0.90860 0.00001 0.00000 0.00318 0.00318 -0.90542 D7 1.72282 -0.00001 0.00000 0.00205 0.00205 1.72486 D8 -2.42535 0.00002 0.00000 0.00255 0.00256 -2.42279 D9 -0.33307 -0.00001 0.00000 0.00225 0.00225 -0.33083 D10 -0.60604 0.00001 0.00000 0.00211 0.00211 -0.60393 D11 1.52898 0.00004 0.00000 0.00261 0.00261 1.53160 D12 -2.66193 0.00001 0.00000 0.00231 0.00231 -2.65962 D13 0.98170 0.00001 0.00000 -0.00052 -0.00052 0.98118 D14 -2.95207 -0.00002 0.00000 -0.00076 -0.00076 -2.95284 D15 2.80592 -0.00005 0.00000 -0.00184 -0.00184 2.80407 D16 -1.33459 -0.00005 0.00000 -0.00206 -0.00206 -1.33664 D17 0.88029 -0.00005 0.00000 -0.00184 -0.00184 0.87845 D18 -1.33691 0.00000 0.00000 -0.00138 -0.00138 -1.33829 D19 0.80577 0.00000 0.00000 -0.00159 -0.00159 0.80418 D20 3.02065 0.00000 0.00000 -0.00137 -0.00137 3.01927 D21 0.71450 -0.00001 0.00000 -0.00156 -0.00156 0.71293 D22 2.85718 -0.00001 0.00000 -0.00178 -0.00178 2.85540 D23 -1.21113 -0.00001 0.00000 -0.00156 -0.00156 -1.21269 D24 0.99414 0.00000 0.00000 0.00240 0.00240 0.99654 D25 3.10327 0.00000 0.00000 0.00208 0.00208 3.10535 D26 -1.09827 -0.00001 0.00000 0.00200 0.00200 -1.09627 D27 3.12669 0.00001 0.00000 0.00222 0.00222 3.12891 D28 -1.04737 0.00000 0.00000 0.00191 0.00191 -1.04546 D29 1.03428 0.00000 0.00000 0.00183 0.00183 1.03611 D30 -1.16988 0.00002 0.00000 0.00210 0.00210 -1.16778 D31 0.93925 0.00002 0.00000 0.00178 0.00178 0.94103 D32 3.02089 0.00001 0.00000 0.00170 0.00170 3.02260 D33 -1.18662 -0.00005 0.00000 -0.00017 -0.00017 -1.18678 D34 3.10132 -0.00001 0.00000 0.00003 0.00003 3.10135 D35 1.04254 0.00003 0.00000 0.00035 0.00035 1.04288 D36 1.68080 0.00002 0.00000 0.00217 0.00217 1.68297 D37 0.93383 -0.00002 0.00000 0.00096 0.00096 0.93480 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008751 0.001800 NO RMS Displacement 0.002653 0.001200 NO Predicted change in Energy=-4.424319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901101 -1.448279 -0.165430 2 1 0 -2.337532 -1.613383 -1.154714 3 1 0 -1.464613 -2.383072 0.182081 4 1 0 -2.691938 -1.153625 0.518710 5 6 0 -0.833001 -0.390784 -0.244540 6 1 0 -0.217266 -0.324342 0.923381 7 6 0 0.365628 -0.660072 -1.122963 8 1 0 0.241751 -0.160091 -2.086673 9 6 0 1.692428 -0.205940 -0.475497 10 1 0 2.514426 -0.722023 -0.973561 11 6 0 1.935371 1.291184 -0.514550 12 1 0 1.128784 1.840854 -0.037711 13 1 0 2.869519 1.526821 -0.007172 14 1 0 2.007983 1.621297 -1.550751 15 8 0 -1.279939 0.900104 -0.513732 16 8 0 -2.243577 1.290165 0.457543 17 1 0 -1.695991 1.785511 1.077838 18 1 0 0.421871 -1.731919 -1.305065 19 8 0 1.737816 -0.747214 0.839997 20 8 0 0.763736 -0.135017 1.618334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093807 0.000000 3 H 1.088633 1.772408 0.000000 4 H 1.086412 1.771251 1.769515 0.000000 5 C 1.505122 2.141677 2.133108 2.149447 0.000000 6 H 2.298705 3.236608 2.518684 2.641111 1.321961 7 C 2.583835 2.866511 2.832253 3.505338 1.510250 8 H 3.153160 3.103757 3.605630 4.047426 2.145173 9 C 3.814839 4.322362 3.890915 4.594477 2.542695 10 H 4.547241 4.936480 4.464005 5.433173 3.441868 11 C 4.727056 5.206152 5.054240 5.334482 3.250508 12 H 4.473802 5.019442 4.961407 4.886146 2.978520 13 H 5.624507 6.187982 5.840187 6.196059 4.176387 14 H 5.159685 5.431712 5.576432 5.837132 3.718312 15 O 2.453989 2.801246 3.361176 2.697681 1.392340 16 O 2.829216 3.322468 3.765014 2.485333 2.303961 17 H 3.470617 4.116837 4.270011 3.153261 2.688809 18 H 2.602963 2.766037 2.488861 3.654639 2.120863 19 O 3.839804 4.619262 3.655740 4.459945 2.812892 20 O 3.465232 4.415114 3.475934 3.766752 2.466837 6 7 8 9 10 6 H 0.000000 7 C 2.154067 0.000000 8 H 3.049279 1.092732 0.000000 9 C 2.370192 1.544619 2.168515 0.000000 10 H 3.349429 2.154876 2.592265 1.090912 0.000000 11 C 3.051461 2.577141 2.728758 1.517210 2.144527 12 H 2.724632 2.831043 2.998142 2.167652 3.060090 13 H 3.717657 3.506702 3.751688 2.146470 2.473317 14 H 3.854681 2.843409 2.565177 2.143488 2.465924 15 O 2.166525 2.348021 2.431810 3.171712 4.152100 16 O 2.632408 3.620687 3.840981 4.312891 5.360554 17 H 2.581078 3.882612 4.189790 4.226122 5.312586 18 H 2.712147 1.088660 1.764652 2.152002 2.347034 19 O 2.002029 2.396603 3.338911 1.423222 1.973005 20 O 1.217034 2.819376 3.741681 2.291642 3.182359 11 12 13 14 15 11 C 0.000000 12 H 1.086322 0.000000 13 H 1.088848 1.769099 0.000000 14 H 1.089935 1.763657 1.770256 0.000000 15 O 3.239006 2.629363 4.226982 3.522209 0.000000 16 O 4.290521 3.452731 5.139622 4.713666 1.422716 17 H 3.995854 3.037576 4.699793 4.544873 1.868191 18 H 3.471994 3.856244 4.277253 3.717549 3.232632 19 O 2.455380 2.799890 2.677626 3.376168 3.695008 20 O 2.820632 2.603807 3.136606 3.830911 3.129503 16 17 18 19 20 16 O 0.000000 17 H 0.964356 0.000000 18 H 4.398226 4.747197 0.000000 19 O 4.488727 4.273441 2.702341 0.000000 20 O 3.524558 3.167147 3.348616 1.389037 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915715 -1.445191 -0.117360 2 1 0 -2.359348 -1.628677 -1.100180 3 1 0 -1.484608 -2.375539 0.248321 4 1 0 -2.700081 -1.129041 0.564630 5 6 0 -0.839728 -0.398383 -0.226160 6 1 0 -0.216518 -0.311016 0.936405 7 6 0 0.351451 -0.696783 -1.105310 8 1 0 0.225799 -0.217329 -2.079168 9 6 0 1.685666 -0.239135 -0.475805 10 1 0 2.500542 -0.772774 -0.967024 11 6 0 1.940272 1.254740 -0.549555 12 1 0 1.140946 1.821362 -0.080393 13 1 0 2.879280 1.494020 -0.052967 14 1 0 2.009316 1.561176 -1.593245 15 8 0 -1.277984 0.889784 -0.521402 16 8 0 -2.232669 1.309085 0.446526 17 1 0 -1.677464 1.813632 1.052466 18 1 0 0.398077 -1.772827 -1.263850 19 8 0 1.734606 -0.751428 0.851117 20 8 0 0.770094 -0.114251 1.621278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2841875 1.1707027 1.0936705 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6981988889 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6858252060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000148 -0.000059 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826326139 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 0.000001448 -0.000006500 -0.000003132 2 1 -0.000005707 0.000005420 0.000004105 3 1 0.000000704 -0.000001320 -0.000005623 4 1 0.000002401 -0.000001729 0.000007850 5 6 -0.000005448 0.000016418 0.000003579 6 1 -0.000000561 -0.000004897 -0.000002181 7 6 0.000006167 -0.000013238 0.000007026 8 1 -0.000005296 0.000011977 0.000006270 9 6 0.000001843 -0.000000963 -0.000002992 10 1 -0.000001252 -0.000004159 0.000001451 11 6 -0.000000992 -0.000001713 -0.000013634 12 1 -0.000018185 -0.000004783 0.000009141 13 1 -0.000000639 0.000000425 -0.000001760 14 1 -0.000002243 0.000000100 -0.000000426 15 8 0.000038066 -0.000009879 -0.000036531 16 8 -0.000013724 0.000006485 0.000026794 17 1 -0.000002643 0.000002578 0.000005148 18 1 0.000000734 0.000003315 -0.000011930 19 8 0.000003894 -0.000001866 -0.000006158 20 8 0.000001433 0.000004327 0.000013002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038066 RMS 0.000009993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046490 RMS 0.000011756 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17919 0.00130 0.00287 0.00347 0.00814 Eigenvalues --- 0.01059 0.01734 0.02770 0.03558 0.03881 Eigenvalues --- 0.04133 0.04323 0.04439 0.04629 0.05615 Eigenvalues --- 0.05659 0.06023 0.07246 0.07700 0.10692 Eigenvalues --- 0.11860 0.12050 0.12178 0.13352 0.13952 Eigenvalues --- 0.14310 0.15073 0.16752 0.17563 0.18789 Eigenvalues --- 0.20033 0.22390 0.23229 0.23982 0.26242 Eigenvalues --- 0.26788 0.27833 0.29577 0.30729 0.31453 Eigenvalues --- 0.32149 0.32391 0.32906 0.33065 0.33287 Eigenvalues --- 0.33562 0.33628 0.34278 0.34349 0.42767 Eigenvalues --- 0.48225 0.62648 0.71950 1.47505 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94525 0.15235 0.09465 0.09017 -0.08845 D13 A30 D9 A7 A10 1 -0.06796 0.05799 0.05764 0.04866 -0.04803 RFO step: Lambda0=2.424102585D-12 Lambda=-1.43459781D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072732 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 0.00000 0.00000 -0.00001 -0.00001 2.06699 R2 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05721 R3 2.05302 0.00000 0.00000 0.00001 0.00001 2.05303 R4 2.84427 0.00000 0.00000 0.00000 0.00000 2.84427 R5 2.85396 -0.00001 0.00000 0.00000 0.00000 2.85396 R6 2.63114 0.00000 0.00000 -0.00001 -0.00001 2.63113 R7 2.29986 0.00000 0.00000 0.00000 0.00000 2.29986 R8 2.06496 0.00000 0.00000 0.00000 0.00000 2.06497 R9 2.91891 -0.00002 0.00000 0.00000 0.00000 2.91890 R10 2.05727 0.00000 0.00000 -0.00002 -0.00002 2.05725 R11 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06152 R12 2.86711 -0.00001 0.00000 -0.00001 -0.00001 2.86710 R13 2.68950 0.00001 0.00000 0.00000 0.00000 2.68950 R14 2.05285 0.00002 0.00000 0.00004 0.00004 2.05289 R15 2.05762 0.00000 0.00000 -0.00001 -0.00001 2.05762 R16 2.05968 0.00000 0.00000 -0.00001 -0.00001 2.05967 R17 2.68854 0.00003 0.00000 0.00012 0.00012 2.68866 R18 1.82237 0.00000 0.00000 0.00000 0.00000 1.82237 R19 2.62490 0.00001 0.00000 0.00003 0.00003 2.62493 A1 1.89556 0.00000 0.00000 0.00005 0.00005 1.89561 A2 1.89657 0.00000 0.00000 -0.00004 -0.00004 1.89652 A3 1.91948 0.00000 0.00000 0.00001 0.00001 1.91950 A4 1.90047 0.00000 0.00000 -0.00001 -0.00001 1.90046 A5 1.91299 0.00000 0.00000 -0.00002 -0.00002 1.91297 A6 1.93812 0.00000 0.00000 0.00001 0.00001 1.93813 A7 2.05840 0.00002 0.00000 0.00015 0.00015 2.05855 A8 2.01947 0.00001 0.00000 0.00002 0.00002 2.01949 A9 1.88349 -0.00003 0.00000 -0.00017 -0.00017 1.88332 A10 1.91921 0.00000 0.00000 -0.00019 -0.00019 1.91902 A11 1.96656 -0.00003 0.00000 -0.00015 -0.00015 1.96640 A12 1.89004 0.00002 0.00000 0.00026 0.00026 1.89030 A13 1.90979 0.00000 0.00000 -0.00017 -0.00017 1.90961 A14 1.88475 0.00000 0.00000 0.00004 0.00004 1.88479 A15 1.89147 0.00001 0.00000 0.00024 0.00024 1.89171 A16 1.89312 0.00001 0.00000 0.00011 0.00011 1.89323 A17 2.00080 -0.00005 0.00000 -0.00032 -0.00032 2.00048 A18 1.87866 0.00003 0.00000 0.00011 0.00011 1.87877 A19 1.91177 0.00002 0.00000 0.00018 0.00018 1.91195 A20 1.79061 -0.00001 0.00000 -0.00004 -0.00004 1.79057 A21 1.97574 0.00001 0.00000 0.00001 0.00001 1.97575 A22 1.94884 -0.00002 0.00000 -0.00023 -0.00023 1.94861 A23 1.91657 0.00001 0.00000 0.00011 0.00011 1.91668 A24 1.91134 0.00000 0.00000 0.00002 0.00002 1.91136 A25 1.89965 0.00001 0.00000 0.00005 0.00005 1.89970 A26 1.88969 0.00001 0.00000 0.00002 0.00002 1.88971 A27 1.89685 0.00000 0.00000 0.00004 0.00004 1.89689 A28 1.91731 0.00000 0.00000 -0.00004 -0.00004 1.91727 A29 1.76741 0.00001 0.00000 0.00000 0.00000 1.76741 A30 1.90492 0.00002 0.00000 0.00005 0.00005 1.90497 A31 1.74846 -0.00001 0.00000 -0.00007 -0.00007 1.74839 D1 -1.07311 0.00000 0.00000 -0.00169 -0.00169 -1.07480 D2 1.19448 -0.00001 0.00000 -0.00177 -0.00177 1.19270 D3 1.00966 0.00000 0.00000 -0.00163 -0.00163 1.00804 D4 -3.00593 -0.00001 0.00000 -0.00171 -0.00171 -3.00765 D5 3.11018 0.00000 0.00000 -0.00165 -0.00165 3.10853 D6 -0.90542 -0.00001 0.00000 -0.00173 -0.00173 -0.90715 D7 1.72486 0.00001 0.00000 0.00044 0.00044 1.72530 D8 -2.42279 -0.00001 0.00000 -0.00003 -0.00003 -2.42282 D9 -0.33083 0.00000 0.00000 0.00035 0.00035 -0.33048 D10 -0.60393 0.00000 0.00000 0.00045 0.00045 -0.60348 D11 1.53160 -0.00001 0.00000 -0.00002 -0.00002 1.53158 D12 -2.65962 0.00000 0.00000 0.00036 0.00036 -2.65926 D13 0.98118 0.00000 0.00000 -0.00005 -0.00005 0.98113 D14 -2.95284 0.00001 0.00000 0.00001 0.00001 -2.95283 D15 2.80407 0.00001 0.00000 0.00006 0.00006 2.80414 D16 -1.33664 0.00002 0.00000 0.00015 0.00015 -1.33649 D17 0.87845 0.00001 0.00000 0.00001 0.00001 0.87846 D18 -1.33829 -0.00001 0.00000 -0.00041 -0.00041 -1.33870 D19 0.80418 0.00000 0.00000 -0.00032 -0.00032 0.80386 D20 3.01927 -0.00001 0.00000 -0.00046 -0.00046 3.01881 D21 0.71293 0.00000 0.00000 -0.00033 -0.00033 0.71261 D22 2.85540 0.00000 0.00000 -0.00024 -0.00024 2.85516 D23 -1.21269 0.00000 0.00000 -0.00038 -0.00038 -1.21307 D24 0.99654 0.00000 0.00000 0.00028 0.00028 0.99682 D25 3.10535 0.00000 0.00000 0.00026 0.00026 3.10561 D26 -1.09627 0.00000 0.00000 0.00038 0.00038 -1.09588 D27 3.12891 0.00000 0.00000 0.00033 0.00033 3.12924 D28 -1.04546 0.00000 0.00000 0.00031 0.00031 -1.04516 D29 1.03611 0.00000 0.00000 0.00043 0.00043 1.03654 D30 -1.16778 0.00000 0.00000 0.00038 0.00038 -1.16740 D31 0.94103 0.00000 0.00000 0.00037 0.00037 0.94139 D32 3.02260 0.00000 0.00000 0.00049 0.00049 3.02309 D33 -1.18678 0.00002 0.00000 -0.00001 -0.00001 -1.18679 D34 3.10135 0.00000 0.00000 -0.00015 -0.00015 3.10120 D35 1.04288 -0.00002 0.00000 -0.00034 -0.00034 1.04255 D36 1.68297 0.00001 0.00000 0.00046 0.00046 1.68343 D37 0.93480 0.00001 0.00000 -0.00012 -0.00012 0.93468 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-7.172871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901074 -1.448215 -0.165354 2 1 0 -2.338741 -1.612163 -1.154280 3 1 0 -1.464403 -2.383457 0.180697 4 1 0 -2.691045 -1.154077 0.520019 5 6 0 -0.832796 -0.390911 -0.244622 6 1 0 -0.217212 -0.324419 0.923394 7 6 0 0.365858 -0.660322 -1.122971 8 1 0 0.242071 -0.159953 -2.086493 9 6 0 1.692530 -0.206112 -0.475302 10 1 0 2.514707 -0.722104 -0.973155 11 6 0 1.934921 1.291094 -0.514463 12 1 0 1.128085 1.840291 -0.037452 13 1 0 2.869042 1.527207 -0.007262 14 1 0 2.007130 1.621223 -1.550684 15 8 0 -1.279479 0.900005 -0.514085 16 8 0 -2.243180 1.290374 0.457094 17 1 0 -1.695647 1.786095 1.077134 18 1 0 0.422075 -1.732096 -1.305453 19 8 0 1.737843 -0.747238 0.840254 20 8 0 0.763671 -0.135046 1.618504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093804 0.000000 3 H 1.088629 1.772435 0.000000 4 H 1.086419 1.771225 1.769510 0.000000 5 C 1.505122 2.141682 2.133087 2.149462 0.000000 6 H 2.298626 3.236650 2.519270 2.640245 1.321978 7 C 2.583948 2.867375 2.831713 3.505406 1.510249 8 H 3.153326 3.104597 3.605020 4.047883 2.145033 9 C 3.814824 4.323093 3.890680 4.594022 2.542565 10 H 4.547407 4.937709 4.463719 5.432866 3.441835 11 C 4.726579 5.206002 5.053808 5.333721 3.249956 12 H 4.472855 5.018528 4.960708 4.884954 2.977623 13 H 5.624245 6.188077 5.840151 6.195311 4.176017 14 H 5.158938 5.431253 5.575543 5.836348 3.717481 15 O 2.454003 2.800513 3.361256 2.698360 1.392336 16 O 2.829195 3.321201 3.765624 2.485938 2.303976 17 H 3.470840 4.115936 4.271093 3.153697 2.689034 18 H 2.603351 2.767552 2.488315 3.654856 2.121047 19 O 3.839835 4.620043 3.656037 4.459049 2.812847 20 O 3.465174 4.415333 3.476630 3.765656 2.466863 6 7 8 9 10 6 H 0.000000 7 C 2.154162 0.000000 8 H 3.049165 1.092733 0.000000 9 C 2.370119 1.544617 2.168386 0.000000 10 H 3.349393 2.154951 2.592376 1.090908 0.000000 11 C 3.051064 2.576871 2.728105 1.517206 2.144649 12 H 2.723787 2.830620 2.997426 2.167505 3.060087 13 H 3.717472 3.506568 3.751091 2.146541 2.473440 14 H 3.854125 2.842914 2.564199 2.143495 2.466243 15 O 2.166557 2.347871 2.431273 3.171409 4.151847 16 O 2.632401 3.620621 3.840540 4.312614 5.360333 17 H 2.581409 3.882683 4.189318 4.225954 5.312423 18 H 2.712564 1.088651 1.764670 2.152169 2.347257 19 O 2.001981 2.396696 3.338875 1.423222 1.972968 20 O 1.217034 2.819549 3.741616 2.291692 3.182367 11 12 13 14 15 11 C 0.000000 12 H 1.086343 0.000000 13 H 1.088845 1.769142 0.000000 14 H 1.089932 1.763684 1.770277 0.000000 15 O 3.238104 2.628246 4.226165 3.520865 0.000000 16 O 4.289574 3.451435 5.138728 4.712299 1.422777 17 H 3.994901 3.036232 4.698864 4.543475 1.868242 18 H 3.471894 3.855934 4.277383 3.717161 3.232570 19 O 2.455381 2.799550 2.677871 3.376197 3.694844 20 O 2.820506 2.603257 3.136684 3.830721 3.129494 16 17 18 19 20 16 O 0.000000 17 H 0.964355 0.000000 18 H 4.398350 4.747540 0.000000 19 O 4.488565 4.273493 2.702822 0.000000 20 O 3.524464 3.167351 3.349146 1.389051 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915675 -1.445209 -0.117407 2 1 0 -2.360664 -1.627269 -1.099876 3 1 0 -1.484268 -2.376113 0.246486 4 1 0 -2.699096 -1.129818 0.566030 5 6 0 -0.839613 -0.398479 -0.226215 6 1 0 -0.216386 -0.311350 0.936378 7 6 0 0.351485 -0.696647 -1.105553 8 1 0 0.225744 -0.216527 -2.079072 9 6 0 1.685630 -0.238994 -0.475911 10 1 0 2.500658 -0.772330 -0.967198 11 6 0 1.939555 1.255008 -0.549366 12 1 0 1.140001 1.820960 -0.079735 13 1 0 2.878592 1.494689 -0.053034 14 1 0 2.008016 1.561773 -1.592994 15 8 0 -1.277762 0.889759 -0.521288 16 8 0 -2.232397 1.309006 0.446803 17 1 0 -1.677195 1.813789 1.052546 18 1 0 0.398146 -1.772577 -1.264796 19 8 0 1.734735 -0.751522 0.850914 20 8 0 0.770194 -0.114655 1.621318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2840522 1.1708749 1.0938177 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.7090262138 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6966515636 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000037 -0.000026 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826326237 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 -0.000000324 0.000000364 -0.000000233 2 1 -0.000001453 0.000001857 0.000001080 3 1 0.000000447 -0.000000361 -0.000001709 4 1 0.000001153 -0.000001165 0.000002125 5 6 -0.000002494 0.000002876 0.000000413 6 1 0.000002193 -0.000001409 -0.000001296 7 6 -0.000001268 0.000002080 0.000000469 8 1 -0.000001841 -0.000001540 -0.000001561 9 6 0.000000150 0.000001253 -0.000000121 10 1 -0.000001527 0.000002105 -0.000005746 11 6 -0.000001356 0.000000690 0.000000989 12 1 0.000007931 0.000001461 -0.000001458 13 1 -0.000000636 -0.000000502 0.000000352 14 1 0.000000184 0.000001106 0.000000083 15 8 -0.000003800 -0.000002824 0.000003573 16 8 -0.000000771 -0.000000695 0.000003937 17 1 0.000001493 -0.000000362 0.000002850 18 1 -0.000000788 0.000000479 0.000001513 19 8 0.000003147 -0.000002398 -0.000003425 20 8 -0.000000440 -0.000003014 -0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007931 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014565 RMS 0.000003719 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17936 0.00110 0.00165 0.00368 0.00803 Eigenvalues --- 0.01051 0.01744 0.02781 0.03556 0.03881 Eigenvalues --- 0.04165 0.04330 0.04439 0.04668 0.05616 Eigenvalues --- 0.05660 0.06030 0.07247 0.07700 0.10699 Eigenvalues --- 0.11897 0.12051 0.12192 0.13354 0.13953 Eigenvalues --- 0.14347 0.15073 0.16755 0.17568 0.18803 Eigenvalues --- 0.20034 0.22388 0.23235 0.23988 0.26241 Eigenvalues --- 0.26793 0.27863 0.29598 0.30730 0.31470 Eigenvalues --- 0.32153 0.32396 0.32906 0.33065 0.33287 Eigenvalues --- 0.33561 0.33631 0.34278 0.34354 0.42799 Eigenvalues --- 0.48218 0.62647 0.71955 1.47606 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94529 0.15229 0.09450 0.09004 -0.08855 D13 A30 D9 A7 A10 1 -0.06792 0.05789 0.05761 0.04876 -0.04776 RFO step: Lambda0=3.626376976D-12 Lambda=-2.35083239D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058525 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R2 2.05721 0.00000 0.00000 -0.00001 -0.00001 2.05720 R3 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R4 2.84427 0.00000 0.00000 0.00001 0.00001 2.84427 R5 2.85396 0.00001 0.00000 0.00002 0.00002 2.85398 R6 2.63113 0.00000 0.00000 -0.00003 -0.00003 2.63111 R7 2.29986 0.00000 0.00000 0.00002 0.00002 2.29988 R8 2.06497 0.00000 0.00000 0.00000 0.00000 2.06496 R9 2.91890 0.00001 0.00000 0.00001 0.00001 2.91891 R10 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R11 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R12 2.86710 0.00000 0.00000 0.00000 0.00000 2.86711 R13 2.68950 0.00000 0.00000 -0.00001 -0.00001 2.68949 R14 2.05289 -0.00001 0.00000 -0.00003 -0.00003 2.05287 R15 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R16 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R17 2.68866 0.00000 0.00000 -0.00003 -0.00003 2.68863 R18 1.82237 0.00000 0.00000 -0.00001 -0.00001 1.82236 R19 2.62493 0.00000 0.00000 0.00000 0.00000 2.62492 A1 1.89561 0.00000 0.00000 0.00003 0.00003 1.89564 A2 1.89652 0.00000 0.00000 -0.00003 -0.00003 1.89649 A3 1.91950 0.00000 0.00000 -0.00003 -0.00003 1.91947 A4 1.90046 0.00000 0.00000 -0.00001 -0.00001 1.90046 A5 1.91297 0.00000 0.00000 -0.00002 -0.00002 1.91295 A6 1.93813 0.00000 0.00000 0.00006 0.00006 1.93819 A7 2.05855 -0.00001 0.00000 -0.00005 -0.00005 2.05850 A8 2.01949 0.00000 0.00000 -0.00003 -0.00003 2.01946 A9 1.88332 0.00001 0.00000 0.00006 0.00006 1.88338 A10 1.91902 0.00000 0.00000 0.00009 0.00009 1.91911 A11 1.96640 0.00001 0.00000 0.00008 0.00008 1.96649 A12 1.89030 0.00000 0.00000 -0.00010 -0.00010 1.89020 A13 1.90961 0.00000 0.00000 0.00007 0.00007 1.90969 A14 1.88479 0.00000 0.00000 -0.00001 -0.00001 1.88477 A15 1.89171 -0.00001 0.00000 -0.00014 -0.00014 1.89157 A16 1.89323 0.00000 0.00000 -0.00008 -0.00008 1.89315 A17 2.00048 0.00001 0.00000 0.00018 0.00018 2.00066 A18 1.87877 -0.00001 0.00000 -0.00006 -0.00006 1.87871 A19 1.91195 -0.00001 0.00000 -0.00010 -0.00010 1.91185 A20 1.79057 0.00000 0.00000 0.00004 0.00004 1.79061 A21 1.97575 0.00000 0.00000 0.00000 0.00000 1.97574 A22 1.94861 0.00001 0.00000 0.00012 0.00012 1.94873 A23 1.91668 0.00000 0.00000 -0.00006 -0.00006 1.91661 A24 1.91136 0.00000 0.00000 0.00001 0.00001 1.91137 A25 1.89970 0.00000 0.00000 -0.00006 -0.00006 1.89964 A26 1.88971 0.00000 0.00000 0.00001 0.00001 1.88973 A27 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89687 A28 1.91727 0.00000 0.00000 0.00001 0.00001 1.91728 A29 1.76741 0.00000 0.00000 -0.00002 -0.00002 1.76739 A30 1.90497 -0.00001 0.00000 -0.00003 -0.00003 1.90494 A31 1.74839 0.00000 0.00000 0.00004 0.00004 1.74843 D1 -1.07480 0.00000 0.00000 -0.00133 -0.00133 -1.07613 D2 1.19270 0.00000 0.00000 -0.00133 -0.00133 1.19137 D3 1.00804 0.00000 0.00000 -0.00132 -0.00132 1.00671 D4 -3.00765 0.00000 0.00000 -0.00132 -0.00132 -3.00897 D5 3.10853 0.00000 0.00000 -0.00131 -0.00131 3.10722 D6 -0.90715 0.00000 0.00000 -0.00131 -0.00131 -0.90846 D7 1.72530 0.00000 0.00000 -0.00013 -0.00013 1.72517 D8 -2.42282 0.00000 0.00000 0.00009 0.00009 -2.42273 D9 -0.33048 0.00000 0.00000 -0.00010 -0.00010 -0.33058 D10 -0.60348 0.00000 0.00000 -0.00009 -0.00009 -0.60358 D11 1.53158 0.00001 0.00000 0.00013 0.00013 1.53170 D12 -2.65926 0.00000 0.00000 -0.00007 -0.00007 -2.65933 D13 0.98113 0.00000 0.00000 -0.00036 -0.00036 0.98077 D14 -2.95283 0.00000 0.00000 -0.00041 -0.00041 -2.95323 D15 2.80414 0.00000 0.00000 0.00005 0.00005 2.80419 D16 -1.33649 0.00000 0.00000 -0.00001 -0.00001 -1.33650 D17 0.87846 0.00000 0.00000 0.00007 0.00007 0.87853 D18 -1.33870 0.00000 0.00000 0.00027 0.00027 -1.33843 D19 0.80386 0.00000 0.00000 0.00022 0.00022 0.80407 D20 3.01881 0.00000 0.00000 0.00029 0.00029 3.01910 D21 0.71261 0.00000 0.00000 0.00021 0.00021 0.71282 D22 2.85516 0.00000 0.00000 0.00016 0.00016 2.85532 D23 -1.21307 0.00000 0.00000 0.00023 0.00023 -1.21283 D24 0.99682 0.00000 0.00000 0.00011 0.00011 0.99693 D25 3.10561 0.00000 0.00000 0.00007 0.00007 3.10567 D26 -1.09588 0.00000 0.00000 0.00002 0.00002 -1.09587 D27 3.12924 0.00000 0.00000 0.00007 0.00007 3.12931 D28 -1.04516 0.00000 0.00000 0.00003 0.00003 -1.04513 D29 1.03654 0.00000 0.00000 -0.00003 -0.00003 1.03651 D30 -1.16740 0.00000 0.00000 0.00005 0.00005 -1.16734 D31 0.94139 0.00000 0.00000 0.00001 0.00001 0.94140 D32 3.02309 0.00000 0.00000 -0.00004 -0.00004 3.02305 D33 -1.18679 0.00000 0.00000 -0.00003 -0.00003 -1.18682 D34 3.10120 0.00000 0.00000 0.00007 0.00007 3.10127 D35 1.04255 0.00001 0.00000 0.00016 0.00016 1.04271 D36 1.68343 0.00000 0.00000 0.00077 0.00077 1.68420 D37 0.93468 0.00000 0.00000 -0.00003 -0.00003 0.93465 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.175234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901037 -1.448239 -0.165248 2 1 0 -2.339586 -1.611309 -1.153928 3 1 0 -1.464011 -2.383759 0.179592 4 1 0 -2.690428 -1.154764 0.521075 5 6 0 -0.832851 -0.390841 -0.244562 6 1 0 -0.217173 -0.324307 0.923401 7 6 0 0.365830 -0.660267 -1.122892 8 1 0 0.242043 -0.160134 -2.086534 9 6 0 1.692556 -0.206079 -0.475309 10 1 0 2.514640 -0.722114 -0.973277 11 6 0 1.935240 1.291084 -0.514404 12 1 0 1.128652 1.840511 -0.037269 13 1 0 2.869470 1.526914 -0.007270 14 1 0 2.007459 1.621262 -1.550608 15 8 0 -1.279686 0.899987 -0.514122 16 8 0 -2.243798 1.290129 0.456720 17 1 0 -1.696699 1.786536 1.076585 18 1 0 0.422082 -1.732081 -1.305132 19 8 0 1.737887 -0.747285 0.840209 20 8 0 0.763762 -0.135069 1.618496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093803 0.000000 3 H 1.088625 1.772452 0.000000 4 H 1.086418 1.771203 1.769502 0.000000 5 C 1.505125 2.141667 2.133071 2.149504 0.000000 6 H 2.298647 3.236713 2.519762 2.639794 1.321977 7 C 2.583925 2.867877 2.831114 3.505405 1.510261 8 H 3.153307 3.104911 3.604228 4.048246 2.145107 9 C 3.814841 4.323582 3.890386 4.593836 2.542649 10 H 4.547348 4.938301 4.463165 5.432587 3.441869 11 C 4.726819 5.206439 5.053811 5.333965 3.250233 12 H 4.473396 5.019030 4.961188 4.885569 2.978153 13 H 5.624432 6.188500 5.840149 6.195402 4.176276 14 H 5.159205 5.431728 5.575383 5.836808 3.717752 15 O 2.453967 2.799883 3.361280 2.698856 1.392322 16 O 2.828956 3.319896 3.765943 2.486186 2.303959 17 H 3.470976 4.115076 4.272014 3.153939 2.689356 18 H 2.603225 2.768439 2.487255 3.654592 2.120987 19 O 3.839798 4.620488 3.656039 4.458459 2.812912 20 O 3.465157 4.415472 3.477072 3.765041 2.466897 6 7 8 9 10 6 H 0.000000 7 C 2.154084 0.000000 8 H 3.049186 1.092731 0.000000 9 C 2.370112 1.544621 2.168442 0.000000 10 H 3.349394 2.154900 2.592269 1.090910 0.000000 11 C 3.051172 2.577028 2.728468 1.517208 2.144582 12 H 2.724071 2.830966 2.998022 2.167579 3.060085 13 H 3.717598 3.506649 3.751378 2.146498 2.473297 14 H 3.854211 2.843108 2.564621 2.143503 2.466161 15 O 2.166633 2.347917 2.431459 3.171610 4.151981 16 O 2.632756 3.620687 3.840678 4.313027 5.360666 17 H 2.582270 3.883113 4.189697 4.226812 5.313251 18 H 2.712348 1.088651 1.764659 2.152066 2.347118 19 O 2.002022 2.396639 3.338880 1.423217 1.972995 20 O 1.217046 2.819467 3.741666 2.291664 3.182371 11 12 13 14 15 11 C 0.000000 12 H 1.086330 0.000000 13 H 1.088847 1.769094 0.000000 14 H 1.089932 1.763680 1.770270 0.000000 15 O 3.238627 2.629080 4.226752 3.521344 0.000000 16 O 4.290389 3.452587 5.139734 4.712982 1.422764 17 H 3.995960 3.037464 4.700218 4.544254 1.868213 18 H 3.471948 3.856181 4.277289 3.717336 3.232567 19 O 2.455376 2.799611 2.677813 3.376194 3.695059 20 O 2.820556 2.603387 3.136768 3.830758 3.129709 16 17 18 19 20 16 O 0.000000 17 H 0.964350 0.000000 18 H 4.398271 4.747891 0.000000 19 O 4.489091 4.274635 2.702527 0.000000 20 O 3.525100 3.168612 3.348849 1.389050 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915554 -1.445220 -0.117736 2 1 0 -2.361437 -1.626056 -1.100025 3 1 0 -1.483767 -2.376546 0.244610 4 1 0 -2.698385 -1.130738 0.566794 5 6 0 -0.839616 -0.398328 -0.226252 6 1 0 -0.216266 -0.311550 0.936301 7 6 0 0.351494 -0.696168 -1.105706 8 1 0 0.225712 -0.215945 -2.079167 9 6 0 1.685697 -0.238723 -0.476024 10 1 0 2.500632 -0.771907 -0.967635 11 6 0 1.939870 1.255267 -0.548895 12 1 0 1.140564 1.821263 -0.078925 13 1 0 2.879021 1.494515 -0.052565 14 1 0 2.008305 1.562453 -1.592401 15 8 0 -1.277962 0.889913 -0.520952 16 8 0 -2.232998 1.308562 0.446982 17 1 0 -1.678223 1.813833 1.052700 18 1 0 0.398217 -1.772074 -1.265087 19 8 0 1.734868 -0.751798 0.850581 20 8 0 0.770377 -0.115205 1.621273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2842711 1.1706927 1.0936430 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6974905181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6851169435 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000002 -0.000031 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.826326252 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 -0.000000654 0.000000573 0.000002265 2 1 0.000001097 -0.000001102 0.000000296 3 1 -0.000000535 0.000000426 0.000002237 4 1 -0.000000887 0.000000760 -0.000000445 5 6 0.000005617 -0.000003170 0.000000384 6 1 0.000000397 -0.000002011 0.000001360 7 6 -0.000001055 0.000002326 -0.000003593 8 1 -0.000002140 0.000004865 0.000001181 9 6 -0.000001107 -0.000000682 -0.000002561 10 1 -0.000001085 -0.000001487 -0.000001483 11 6 0.000000521 -0.000001160 -0.000003658 12 1 -0.000009364 -0.000002044 0.000002844 13 1 0.000000488 -0.000000277 -0.000001623 14 1 -0.000000835 0.000000661 -0.000000754 15 8 0.000011220 -0.000001081 -0.000004661 16 8 -0.000004295 0.000004370 0.000010307 17 1 0.000001351 -0.000001353 0.000005042 18 1 -0.000001258 0.000001495 -0.000005479 19 8 0.000002811 -0.000000698 -0.000002083 20 8 -0.000000288 -0.000000411 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011220 RMS 0.000003200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022189 RMS 0.000005218 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17953 0.00117 0.00223 0.00342 0.00765 Eigenvalues --- 0.01046 0.01754 0.02789 0.03557 0.03880 Eigenvalues --- 0.04177 0.04330 0.04439 0.04692 0.05616 Eigenvalues --- 0.05659 0.06035 0.07249 0.07702 0.10702 Eigenvalues --- 0.11915 0.12050 0.12198 0.13355 0.13953 Eigenvalues --- 0.14364 0.15073 0.16754 0.17559 0.18819 Eigenvalues --- 0.20033 0.22387 0.23233 0.23997 0.26240 Eigenvalues --- 0.26792 0.27857 0.29629 0.30747 0.31483 Eigenvalues --- 0.32157 0.32401 0.32907 0.33065 0.33286 Eigenvalues --- 0.33566 0.33634 0.34270 0.34359 0.42830 Eigenvalues --- 0.48213 0.62650 0.71943 1.47708 Eigenvectors required to have negative eigenvalues: R7 R19 A11 A18 R6 1 -0.94523 0.15247 0.09370 0.09052 -0.08850 D13 D9 A30 A7 D6 1 -0.06887 0.05822 0.05787 0.04919 0.04777 RFO step: Lambda0=1.432187702D-13 Lambda=-3.09771963D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047043 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R2 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R3 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R4 2.84427 0.00000 0.00000 0.00000 0.00000 2.84427 R5 2.85398 -0.00001 0.00000 -0.00002 -0.00002 2.85396 R6 2.63111 0.00000 0.00000 0.00001 0.00001 2.63112 R7 2.29988 0.00000 0.00000 -0.00002 -0.00002 2.29987 R8 2.06496 0.00000 0.00000 0.00000 0.00000 2.06497 R9 2.91891 -0.00001 0.00000 -0.00001 -0.00001 2.91890 R10 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R11 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R12 2.86711 0.00000 0.00000 0.00000 0.00000 2.86711 R13 2.68949 0.00000 0.00000 0.00000 0.00000 2.68950 R14 2.05287 0.00001 0.00000 0.00001 0.00001 2.05288 R15 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R16 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R17 2.68863 0.00001 0.00000 0.00003 0.00003 2.68866 R18 1.82236 0.00000 0.00000 0.00001 0.00001 1.82236 R19 2.62492 0.00000 0.00000 0.00000 0.00000 2.62493 A1 1.89564 0.00000 0.00000 -0.00003 -0.00003 1.89561 A2 1.89649 0.00000 0.00000 0.00003 0.00003 1.89652 A3 1.91947 0.00000 0.00000 0.00001 0.00001 1.91948 A4 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A5 1.91295 0.00000 0.00000 0.00002 0.00002 1.91297 A6 1.93819 0.00000 0.00000 -0.00004 -0.00004 1.93814 A7 2.05850 0.00001 0.00000 0.00002 0.00002 2.05852 A8 2.01946 0.00001 0.00000 0.00001 0.00001 2.01947 A9 1.88338 -0.00001 0.00000 -0.00001 -0.00001 1.88336 A10 1.91911 0.00000 0.00000 -0.00004 -0.00004 1.91907 A11 1.96649 -0.00002 0.00000 -0.00004 -0.00004 1.96645 A12 1.89020 0.00001 0.00000 0.00003 0.00003 1.89024 A13 1.90969 0.00000 0.00000 -0.00002 -0.00002 1.90967 A14 1.88477 0.00000 0.00000 0.00001 0.00001 1.88478 A15 1.89157 0.00001 0.00000 0.00006 0.00006 1.89163 A16 1.89315 0.00001 0.00000 0.00003 0.00003 1.89319 A17 2.00066 -0.00002 0.00000 -0.00008 -0.00008 2.00058 A18 1.87871 0.00001 0.00000 0.00002 0.00002 1.87873 A19 1.91185 0.00001 0.00000 0.00004 0.00004 1.91189 A20 1.79061 0.00000 0.00000 -0.00002 -0.00002 1.79059 A21 1.97574 0.00000 0.00000 0.00001 0.00001 1.97575 A22 1.94873 -0.00001 0.00000 -0.00004 -0.00004 1.94869 A23 1.91661 0.00000 0.00000 0.00002 0.00002 1.91664 A24 1.91137 0.00000 0.00000 -0.00001 -0.00001 1.91136 A25 1.89964 0.00000 0.00000 0.00003 0.00003 1.89967 A26 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A27 1.89687 0.00000 0.00000 0.00000 0.00000 1.89688 A28 1.91728 0.00000 0.00000 0.00000 0.00000 1.91727 A29 1.76739 0.00000 0.00000 0.00001 0.00001 1.76740 A30 1.90494 0.00000 0.00000 0.00001 0.00001 1.90496 A31 1.74843 0.00000 0.00000 -0.00001 -0.00001 1.74841 D1 -1.07613 0.00000 0.00000 0.00111 0.00111 -1.07502 D2 1.19137 0.00000 0.00000 0.00112 0.00112 1.19250 D3 1.00671 0.00000 0.00000 0.00110 0.00110 1.00782 D4 -3.00897 0.00000 0.00000 0.00112 0.00112 -3.00785 D5 3.10722 0.00000 0.00000 0.00110 0.00110 3.10832 D6 -0.90846 0.00000 0.00000 0.00111 0.00111 -0.90736 D7 1.72517 0.00001 0.00000 -0.00005 -0.00005 1.72512 D8 -2.42273 0.00000 0.00000 -0.00013 -0.00013 -2.42287 D9 -0.33058 0.00000 0.00000 -0.00006 -0.00006 -0.33064 D10 -0.60358 0.00000 0.00000 -0.00008 -0.00008 -0.60365 D11 1.53170 -0.00001 0.00000 -0.00016 -0.00016 1.53155 D12 -2.65933 0.00000 0.00000 -0.00008 -0.00008 -2.65941 D13 0.98077 0.00000 0.00000 0.00030 0.00030 0.98107 D14 -2.95323 0.00001 0.00000 0.00033 0.00033 -2.95291 D15 2.80419 0.00000 0.00000 0.00001 0.00001 2.80419 D16 -1.33650 0.00000 0.00000 0.00003 0.00003 -1.33647 D17 0.87853 0.00000 0.00000 0.00000 0.00000 0.87853 D18 -1.33843 0.00000 0.00000 -0.00008 -0.00008 -1.33851 D19 0.80407 0.00000 0.00000 -0.00006 -0.00006 0.80401 D20 3.01910 0.00000 0.00000 -0.00009 -0.00009 3.01902 D21 0.71282 0.00000 0.00000 -0.00005 -0.00005 0.71277 D22 2.85532 0.00000 0.00000 -0.00003 -0.00003 2.85529 D23 -1.21283 0.00000 0.00000 -0.00006 -0.00006 -1.21289 D24 0.99693 0.00000 0.00000 -0.00020 -0.00020 0.99672 D25 3.10567 0.00000 0.00000 -0.00018 -0.00018 3.10550 D26 -1.09587 0.00000 0.00000 -0.00016 -0.00016 -1.09603 D27 3.12931 0.00000 0.00000 -0.00019 -0.00019 3.12912 D28 -1.04513 0.00000 0.00000 -0.00016 -0.00016 -1.04529 D29 1.03651 0.00000 0.00000 -0.00014 -0.00014 1.03637 D30 -1.16734 0.00000 0.00000 -0.00018 -0.00018 -1.16752 D31 0.94140 0.00000 0.00000 -0.00015 -0.00015 0.94125 D32 3.02305 0.00000 0.00000 -0.00014 -0.00014 3.02291 D33 -1.18682 0.00001 0.00000 0.00003 0.00003 -1.18679 D34 3.10127 0.00000 0.00000 -0.00001 -0.00001 3.10126 D35 1.04271 -0.00001 0.00000 -0.00005 -0.00005 1.04266 D36 1.68420 0.00000 0.00000 -0.00058 -0.00058 1.68362 D37 0.93465 0.00000 0.00000 0.00002 0.00002 0.93467 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.548853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5051 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5103 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3923 -DE/DX = 0.0 ! ! R7 R(6,20) 1.217 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5446 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0887 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5172 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4232 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9643 -DE/DX = 0.0 ! ! R19 R(19,20) 1.389 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6609 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9775 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8881 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6037 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0499 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.9434 -DE/DX = 0.0 ! ! A8 A(1,5,15) 115.7064 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.9095 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.9567 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.6714 -DE/DX = 0.0 ! ! A12 A(5,7,18) 108.3007 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.4171 -DE/DX = 0.0 ! ! A14 A(8,7,18) 107.9895 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.3788 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.4698 -DE/DX = 0.0 ! ! A17 A(7,9,11) 114.6294 -DE/DX = 0.0 ! ! A18 A(7,9,19) 107.6419 -DE/DX = 0.0 ! ! A19 A(10,9,11) 109.541 -DE/DX = 0.0 ! ! A20 A(10,9,19) 102.5943 -DE/DX = 0.0 ! ! A21 A(11,9,19) 113.2016 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.654 -DE/DX = 0.0 ! ! A23 A(9,11,13) 109.8138 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.5135 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8412 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2733 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6829 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8518 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.2638 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.1453 -DE/DX = 0.0 ! ! A31 A(6,20,19) 100.1775 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.6577 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.2605 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 57.6805 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.4013 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 178.0306 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.0512 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 98.8452 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -138.8124 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -18.9408 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -34.5823 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 87.7601 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -152.3683 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 56.1937 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -169.2079 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 160.668 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -76.5756 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 50.3362 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -76.6865 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) 46.0699 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 172.9818 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 40.8415 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 163.5979 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -69.4903 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 57.1197 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 177.942 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -62.7886 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 179.2961 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -59.8816 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 59.3879 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -66.8839 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 53.9384 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 173.2079 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -67.9996 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 177.6895 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 59.7427 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 96.4977 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 53.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901037 -1.448239 -0.165248 2 1 0 -2.339586 -1.611309 -1.153928 3 1 0 -1.464011 -2.383759 0.179592 4 1 0 -2.690428 -1.154764 0.521075 5 6 0 -0.832851 -0.390841 -0.244562 6 1 0 -0.217173 -0.324307 0.923401 7 6 0 0.365830 -0.660267 -1.122892 8 1 0 0.242043 -0.160134 -2.086534 9 6 0 1.692556 -0.206079 -0.475309 10 1 0 2.514640 -0.722114 -0.973277 11 6 0 1.935240 1.291084 -0.514404 12 1 0 1.128652 1.840511 -0.037269 13 1 0 2.869470 1.526914 -0.007270 14 1 0 2.007459 1.621262 -1.550608 15 8 0 -1.279686 0.899987 -0.514122 16 8 0 -2.243798 1.290129 0.456720 17 1 0 -1.696699 1.786536 1.076585 18 1 0 0.422082 -1.732081 -1.305132 19 8 0 1.737887 -0.747285 0.840209 20 8 0 0.763762 -0.135069 1.618496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093803 0.000000 3 H 1.088625 1.772452 0.000000 4 H 1.086418 1.771203 1.769502 0.000000 5 C 1.505125 2.141667 2.133071 2.149504 0.000000 6 H 2.298647 3.236713 2.519762 2.639794 1.321977 7 C 2.583925 2.867877 2.831114 3.505405 1.510261 8 H 3.153307 3.104911 3.604228 4.048246 2.145107 9 C 3.814841 4.323582 3.890386 4.593836 2.542649 10 H 4.547348 4.938301 4.463165 5.432587 3.441869 11 C 4.726819 5.206439 5.053811 5.333965 3.250233 12 H 4.473396 5.019030 4.961188 4.885569 2.978153 13 H 5.624432 6.188500 5.840149 6.195402 4.176276 14 H 5.159205 5.431728 5.575383 5.836808 3.717752 15 O 2.453967 2.799883 3.361280 2.698856 1.392322 16 O 2.828956 3.319896 3.765943 2.486186 2.303959 17 H 3.470976 4.115076 4.272014 3.153939 2.689356 18 H 2.603225 2.768439 2.487255 3.654592 2.120987 19 O 3.839798 4.620488 3.656039 4.458459 2.812912 20 O 3.465157 4.415472 3.477072 3.765041 2.466897 6 7 8 9 10 6 H 0.000000 7 C 2.154084 0.000000 8 H 3.049186 1.092731 0.000000 9 C 2.370112 1.544621 2.168442 0.000000 10 H 3.349394 2.154900 2.592269 1.090910 0.000000 11 C 3.051172 2.577028 2.728468 1.517208 2.144582 12 H 2.724071 2.830966 2.998022 2.167579 3.060085 13 H 3.717598 3.506649 3.751378 2.146498 2.473297 14 H 3.854211 2.843108 2.564621 2.143503 2.466161 15 O 2.166633 2.347917 2.431459 3.171610 4.151981 16 O 2.632756 3.620687 3.840678 4.313027 5.360666 17 H 2.582270 3.883113 4.189697 4.226812 5.313251 18 H 2.712348 1.088651 1.764659 2.152066 2.347118 19 O 2.002022 2.396639 3.338880 1.423217 1.972995 20 O 1.217046 2.819467 3.741666 2.291664 3.182371 11 12 13 14 15 11 C 0.000000 12 H 1.086330 0.000000 13 H 1.088847 1.769094 0.000000 14 H 1.089932 1.763680 1.770270 0.000000 15 O 3.238627 2.629080 4.226752 3.521344 0.000000 16 O 4.290389 3.452587 5.139734 4.712982 1.422764 17 H 3.995960 3.037464 4.700218 4.544254 1.868213 18 H 3.471948 3.856181 4.277289 3.717336 3.232567 19 O 2.455376 2.799611 2.677813 3.376194 3.695059 20 O 2.820556 2.603387 3.136768 3.830758 3.129709 16 17 18 19 20 16 O 0.000000 17 H 0.964350 0.000000 18 H 4.398271 4.747891 0.000000 19 O 4.489091 4.274635 2.702527 0.000000 20 O 3.525100 3.168612 3.348849 1.389050 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915554 -1.445220 -0.117736 2 1 0 -2.361437 -1.626056 -1.100025 3 1 0 -1.483767 -2.376546 0.244610 4 1 0 -2.698385 -1.130738 0.566794 5 6 0 -0.839616 -0.398328 -0.226252 6 1 0 -0.216266 -0.311550 0.936301 7 6 0 0.351494 -0.696168 -1.105706 8 1 0 0.225712 -0.215945 -2.079167 9 6 0 1.685697 -0.238723 -0.476024 10 1 0 2.500632 -0.771907 -0.967635 11 6 0 1.939870 1.255267 -0.548895 12 1 0 1.140564 1.821263 -0.078925 13 1 0 2.879021 1.494515 -0.052565 14 1 0 2.008305 1.562453 -1.592401 15 8 0 -1.277962 0.889913 -0.520952 16 8 0 -2.232998 1.308562 0.446982 17 1 0 -1.678223 1.813833 1.052700 18 1 0 0.398217 -1.772074 -1.265087 19 8 0 1.734868 -0.751798 0.850581 20 8 0 0.770377 -0.115205 1.621273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2842711 1.1706927 1.0936430 ********************************************************************** 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34183 -19.32646 -19.31904 -19.30469 -10.36792 Alpha occ. eigenvalues -- -10.35503 -10.30776 -10.29140 -10.28010 -1.26321 Alpha occ. eigenvalues -- -1.24376 -1.04763 -0.99244 -0.90314 -0.85387 Alpha occ. eigenvalues -- -0.80798 -0.71758 -0.70396 -0.64327 -0.61984 Alpha occ. eigenvalues -- -0.58841 -0.58310 -0.55918 -0.55015 -0.52556 Alpha occ. eigenvalues -- -0.50984 -0.50453 -0.49978 -0.48080 -0.46994 Alpha occ. eigenvalues -- -0.45460 -0.44113 -0.41881 -0.40259 -0.39662 Alpha occ. eigenvalues -- -0.34829 -0.29664 Alpha virt. eigenvalues -- 0.02811 0.03419 0.03528 0.04288 0.05007 Alpha virt. eigenvalues -- 0.05400 0.05658 0.06557 0.07527 0.07828 Alpha virt. eigenvalues -- 0.08172 0.08730 0.09442 0.10265 0.10915 Alpha virt. eigenvalues -- 0.11389 0.11691 0.12247 0.12987 0.13278 Alpha virt. eigenvalues -- 0.13801 0.13974 0.14202 0.14394 0.14688 Alpha virt. eigenvalues -- 0.15036 0.15946 0.16162 0.17315 0.17824 Alpha virt. eigenvalues -- 0.18129 0.18673 0.19318 0.19570 0.20669 Alpha virt. eigenvalues -- 0.21242 0.21466 0.22084 0.22344 0.22941 Alpha virt. eigenvalues -- 0.23515 0.23990 0.24406 0.25385 0.25659 Alpha virt. eigenvalues -- 0.25917 0.26363 0.27032 0.27663 0.28282 Alpha virt. eigenvalues -- 0.28595 0.29050 0.29990 0.30287 0.31115 Alpha virt. eigenvalues -- 0.31575 0.32024 0.32401 0.33228 0.33357 Alpha virt. eigenvalues -- 0.34144 0.34786 0.35010 0.35595 0.35751 Alpha virt. eigenvalues -- 0.36260 0.36904 0.36990 0.37441 0.37728 Alpha virt. eigenvalues -- 0.38686 0.39027 0.39302 0.40057 0.40618 Alpha virt. eigenvalues -- 0.40862 0.41300 0.41943 0.42212 0.42648 Alpha virt. eigenvalues -- 0.42971 0.43597 0.43926 0.44656 0.45244 Alpha virt. eigenvalues -- 0.45535 0.45625 0.46535 0.46762 0.47377 Alpha virt. eigenvalues -- 0.47801 0.48185 0.49210 0.49791 0.50470 Alpha virt. eigenvalues -- 0.51047 0.51156 0.52265 0.52510 0.53084 Alpha virt. eigenvalues -- 0.53207 0.53505 0.54249 0.55265 0.55503 Alpha virt. eigenvalues -- 0.56079 0.56586 0.57287 0.57897 0.58542 Alpha virt. eigenvalues -- 0.58649 0.59466 0.59819 0.60778 0.61632 Alpha virt. eigenvalues -- 0.62413 0.62981 0.63305 0.64041 0.64611 Alpha virt. eigenvalues -- 0.65422 0.66214 0.66816 0.67865 0.69157 Alpha virt. eigenvalues -- 0.70310 0.71176 0.71928 0.72304 0.73338 Alpha virt. eigenvalues -- 0.74554 0.75634 0.76519 0.77042 0.77363 Alpha virt. eigenvalues -- 0.78052 0.78384 0.78894 0.79566 0.80441 Alpha virt. eigenvalues -- 0.80980 0.81729 0.82300 0.82632 0.84156 Alpha virt. eigenvalues -- 0.84623 0.84755 0.85234 0.86478 0.86778 Alpha virt. eigenvalues -- 0.87071 0.87846 0.88580 0.89293 0.89641 Alpha virt. eigenvalues -- 0.89942 0.91366 0.91583 0.92127 0.92990 Alpha virt. eigenvalues -- 0.93856 0.94398 0.95455 0.96177 0.96519 Alpha virt. eigenvalues -- 0.96679 0.97228 0.97885 0.98267 0.98969 Alpha virt. eigenvalues -- 0.99486 1.00407 1.01055 1.01406 1.02316 Alpha virt. eigenvalues -- 1.02701 1.03781 1.03985 1.04205 1.05101 Alpha virt. eigenvalues -- 1.05887 1.06863 1.08040 1.08323 1.08764 Alpha virt. eigenvalues -- 1.09887 1.10152 1.11138 1.11529 1.12611 Alpha virt. eigenvalues -- 1.13082 1.13737 1.14482 1.15259 1.16139 Alpha virt. eigenvalues -- 1.17204 1.17361 1.17690 1.18767 1.19637 Alpha virt. eigenvalues -- 1.20058 1.20626 1.21521 1.22259 1.23705 Alpha virt. eigenvalues -- 1.23811 1.24651 1.25814 1.26227 1.26773 Alpha virt. eigenvalues -- 1.28010 1.29053 1.29568 1.30454 1.30845 Alpha virt. eigenvalues -- 1.31393 1.31957 1.33303 1.34180 1.34990 Alpha virt. eigenvalues -- 1.36225 1.36928 1.37321 1.39235 1.39910 Alpha virt. eigenvalues -- 1.40228 1.41474 1.42226 1.43571 1.44472 Alpha virt. eigenvalues -- 1.44677 1.45774 1.45845 1.46936 1.48025 Alpha virt. eigenvalues -- 1.48575 1.49502 1.49657 1.50728 1.51348 Alpha virt. eigenvalues -- 1.52024 1.53423 1.53763 1.54524 1.55417 Alpha virt. eigenvalues -- 1.55978 1.57079 1.57709 1.58137 1.58886 Alpha virt. eigenvalues -- 1.60145 1.60421 1.61067 1.61931 1.62396 Alpha virt. eigenvalues -- 1.63391 1.64045 1.64168 1.64502 1.65676 Alpha virt. eigenvalues -- 1.66096 1.67477 1.67567 1.68627 1.69090 Alpha virt. eigenvalues -- 1.69243 1.70336 1.71434 1.71909 1.73164 Alpha virt. eigenvalues -- 1.74573 1.75025 1.75569 1.76409 1.77372 Alpha virt. eigenvalues -- 1.77994 1.78228 1.79158 1.80747 1.81397 Alpha virt. eigenvalues -- 1.82000 1.84195 1.84846 1.85526 1.87129 Alpha virt. eigenvalues -- 1.87898 1.88088 1.88481 1.89822 1.91378 Alpha virt. eigenvalues -- 1.91880 1.92199 1.93017 1.94575 1.94832 Alpha virt. eigenvalues -- 1.96875 1.97607 1.99598 2.00165 2.01546 Alpha virt. eigenvalues -- 2.02305 2.03467 2.04629 2.06487 2.07681 Alpha virt. eigenvalues -- 2.09009 2.09327 2.10621 2.11695 2.12458 Alpha virt. eigenvalues -- 2.12965 2.13388 2.14240 2.15265 2.15525 Alpha virt. eigenvalues -- 2.17014 2.18856 2.20804 2.21596 2.22851 Alpha virt. eigenvalues -- 2.24101 2.24889 2.25937 2.26039 2.27520 Alpha virt. eigenvalues -- 2.28759 2.29863 2.31216 2.33468 2.35876 Alpha virt. eigenvalues -- 2.36200 2.36801 2.37896 2.39646 2.40723 Alpha virt. eigenvalues -- 2.41385 2.43791 2.43965 2.44850 2.47230 Alpha virt. eigenvalues -- 2.49584 2.50436 2.51253 2.52167 2.55000 Alpha virt. eigenvalues -- 2.56862 2.58898 2.60598 2.62354 2.63224 Alpha virt. eigenvalues -- 2.65824 2.66524 2.67404 2.68463 2.69322 Alpha virt. eigenvalues -- 2.71635 2.72505 2.73346 2.75771 2.77100 Alpha virt. eigenvalues -- 2.78835 2.81644 2.83591 2.84670 2.86178 Alpha virt. eigenvalues -- 2.88102 2.88362 2.90120 2.93205 2.93478 Alpha virt. eigenvalues -- 2.96646 2.99803 3.02392 3.03155 3.03716 Alpha virt. eigenvalues -- 3.04052 3.08471 3.10668 3.10786 3.14445 Alpha virt. eigenvalues -- 3.16208 3.17222 3.19380 3.20089 3.21949 Alpha virt. eigenvalues -- 3.23530 3.26310 3.27626 3.28708 3.29563 Alpha virt. eigenvalues -- 3.32246 3.32987 3.34604 3.34749 3.37890 Alpha virt. eigenvalues -- 3.39342 3.40999 3.43781 3.44947 3.46680 Alpha virt. eigenvalues -- 3.47607 3.48658 3.49010 3.49790 3.50674 Alpha virt. eigenvalues -- 3.51258 3.52076 3.53209 3.55238 3.55549 Alpha virt. eigenvalues -- 3.57294 3.58583 3.59930 3.60417 3.61524 Alpha virt. eigenvalues -- 3.64349 3.66106 3.66618 3.67588 3.69072 Alpha virt. eigenvalues -- 3.70427 3.71506 3.72167 3.73475 3.75148 Alpha virt. eigenvalues -- 3.75462 3.76812 3.77281 3.79666 3.80925 Alpha virt. eigenvalues -- 3.82451 3.83096 3.84449 3.85865 3.88238 Alpha virt. eigenvalues -- 3.90101 3.91707 3.92492 3.93590 3.95451 Alpha virt. eigenvalues -- 3.97356 3.98404 4.00277 4.00776 4.00899 Alpha virt. eigenvalues -- 4.01796 4.02858 4.04479 4.06006 4.06914 Alpha virt. eigenvalues -- 4.07009 4.09991 4.10553 4.12382 4.13313 Alpha virt. eigenvalues -- 4.15478 4.15649 4.16563 4.18725 4.19335 Alpha virt. eigenvalues -- 4.22202 4.23411 4.24062 4.26000 4.28449 Alpha virt. eigenvalues -- 4.30468 4.32793 4.32920 4.34843 4.36559 Alpha virt. eigenvalues -- 4.37848 4.38270 4.39275 4.40553 4.44092 Alpha virt. eigenvalues -- 4.45860 4.47226 4.48831 4.49346 4.52303 Alpha virt. eigenvalues -- 4.53155 4.54064 4.55286 4.57471 4.58649 Alpha virt. eigenvalues -- 4.59809 4.60188 4.61371 4.62505 4.64673 Alpha virt. eigenvalues -- 4.64926 4.65709 4.67932 4.69900 4.70915 Alpha virt. eigenvalues -- 4.72520 4.75172 4.75849 4.77736 4.78189 Alpha virt. eigenvalues -- 4.80428 4.82687 4.84819 4.87147 4.87807 Alpha virt. eigenvalues -- 4.90385 4.94025 4.95323 4.95872 4.98716 Alpha virt. eigenvalues -- 4.99501 5.01817 5.02418 5.04300 5.04405 Alpha virt. eigenvalues -- 5.08044 5.08393 5.09634 5.11283 5.11507 Alpha virt. eigenvalues -- 5.13929 5.14837 5.16947 5.18427 5.19204 Alpha virt. eigenvalues -- 5.20270 5.22149 5.23919 5.24678 5.27131 Alpha virt. eigenvalues -- 5.29769 5.31343 5.32300 5.35022 5.36039 Alpha virt. eigenvalues -- 5.38550 5.41747 5.44434 5.45061 5.48513 Alpha virt. eigenvalues -- 5.50757 5.51863 5.52775 5.55850 5.57236 Alpha virt. eigenvalues -- 5.59928 5.66225 5.67122 5.69068 5.72450 Alpha virt. eigenvalues -- 5.77231 5.80321 5.82384 5.86630 5.88821 Alpha virt. eigenvalues -- 5.91604 5.92554 5.96831 5.97001 5.98559 Alpha virt. eigenvalues -- 6.02791 6.07067 6.09545 6.11282 6.17309 Alpha virt. eigenvalues -- 6.20683 6.26179 6.29647 6.31504 6.36855 Alpha virt. eigenvalues -- 6.39239 6.43532 6.45312 6.47911 6.51278 Alpha virt. eigenvalues -- 6.54319 6.55885 6.58164 6.58985 6.60183 Alpha virt. eigenvalues -- 6.64399 6.68168 6.68708 6.70829 6.72249 Alpha virt. eigenvalues -- 6.74053 6.78671 6.80675 6.80819 6.90137 Alpha virt. eigenvalues -- 6.92266 6.93305 6.96500 6.99502 7.01744 Alpha virt. eigenvalues -- 7.02728 7.03832 7.06354 7.07306 7.09699 Alpha virt. eigenvalues -- 7.11996 7.14589 7.15748 7.18083 7.23711 Alpha virt. eigenvalues -- 7.30692 7.33976 7.37021 7.42131 7.49000 Alpha virt. eigenvalues -- 7.53305 7.56825 7.65273 7.72861 7.79486 Alpha virt. eigenvalues -- 7.80199 8.00717 8.04331 8.25574 8.39827 Alpha virt. eigenvalues -- 8.44991 14.28787 15.21598 15.33078 15.81728 Alpha virt. eigenvalues -- 17.30082 17.42535 18.11342 19.05840 19.11532 Beta occ. eigenvalues -- -19.33987 -19.32632 -19.31699 -19.29358 -10.36113 Beta occ. eigenvalues -- -10.35471 -10.30782 -10.29111 -10.28006 -1.25951 Beta occ. eigenvalues -- -1.23057 -1.04301 -0.97428 -0.89550 -0.84863 Beta occ. eigenvalues -- -0.80636 -0.71023 -0.69076 -0.63214 -0.61444 Beta occ. eigenvalues -- -0.58514 -0.57458 -0.54957 -0.54434 -0.51862 Beta occ. eigenvalues -- -0.50588 -0.49362 -0.48859 -0.47568 -0.46322 Beta occ. eigenvalues -- -0.44234 -0.43685 -0.40853 -0.40025 -0.37635 Beta occ. eigenvalues -- -0.33032 Beta virt. eigenvalues -- -0.04165 0.03046 0.03550 0.03724 0.04546 Beta virt. eigenvalues -- 0.05135 0.05502 0.05842 0.06803 0.07668 Beta virt. eigenvalues -- 0.07917 0.08392 0.08935 0.09643 0.10536 Beta virt. eigenvalues -- 0.11021 0.11534 0.11918 0.12442 0.13173 Beta virt. eigenvalues -- 0.13396 0.14004 0.14165 0.14362 0.14661 Beta virt. eigenvalues -- 0.14843 0.15306 0.16117 0.16403 0.17497 Beta virt. eigenvalues -- 0.17947 0.18320 0.18889 0.19515 0.19687 Beta virt. eigenvalues -- 0.20964 0.21471 0.21591 0.22419 0.22601 Beta virt. eigenvalues -- 0.23097 0.23683 0.24227 0.24627 0.25620 Beta virt. eigenvalues -- 0.25882 0.26153 0.26532 0.27222 0.27771 Beta virt. eigenvalues -- 0.28455 0.28813 0.29233 0.30241 0.30454 Beta virt. eigenvalues -- 0.31325 0.31678 0.32286 0.32541 0.33436 Beta virt. eigenvalues -- 0.33593 0.34320 0.34954 0.35249 0.35751 Beta virt. eigenvalues -- 0.35965 0.36503 0.36991 0.37183 0.37584 Beta virt. eigenvalues -- 0.37961 0.38827 0.39208 0.39487 0.40360 Beta virt. eigenvalues -- 0.40749 0.41026 0.41618 0.42189 0.42379 Beta virt. eigenvalues -- 0.42929 0.43185 0.43729 0.44092 0.44784 Beta virt. eigenvalues -- 0.45356 0.45626 0.45968 0.46626 0.46902 Beta virt. eigenvalues -- 0.47545 0.47941 0.48337 0.49344 0.49972 Beta virt. eigenvalues -- 0.50556 0.51189 0.51307 0.52371 0.52878 Beta virt. eigenvalues -- 0.53281 0.53600 0.53689 0.54517 0.55444 Beta virt. eigenvalues -- 0.55606 0.56173 0.56720 0.57465 0.58025 Beta virt. eigenvalues -- 0.58656 0.58773 0.59624 0.60000 0.60911 Beta virt. eigenvalues -- 0.61763 0.62641 0.63134 0.63411 0.64174 Beta virt. eigenvalues -- 0.64773 0.65575 0.66316 0.66924 0.67978 Beta virt. eigenvalues -- 0.69292 0.70410 0.71285 0.72023 0.72504 Beta virt. eigenvalues -- 0.73511 0.74635 0.75729 0.76676 0.77130 Beta virt. eigenvalues -- 0.77438 0.78139 0.78556 0.79016 0.79638 Beta virt. eigenvalues -- 0.80494 0.81060 0.81856 0.82357 0.82751 Beta virt. eigenvalues -- 0.84214 0.84727 0.84843 0.85395 0.86594 Beta virt. eigenvalues -- 0.86880 0.87166 0.87917 0.88699 0.89443 Beta virt. eigenvalues -- 0.89724 0.90061 0.91527 0.91704 0.92223 Beta virt. eigenvalues -- 0.93122 0.93961 0.94504 0.95584 0.96326 Beta virt. eigenvalues -- 0.96615 0.96771 0.97425 0.98000 0.98452 Beta virt. eigenvalues -- 0.99150 0.99600 1.00517 1.01170 1.01571 Beta virt. eigenvalues -- 1.02367 1.02764 1.03827 1.04086 1.04415 Beta virt. eigenvalues -- 1.05217 1.06084 1.06950 1.08120 1.08412 Beta virt. eigenvalues -- 1.08853 1.10007 1.10270 1.11169 1.11623 Beta virt. eigenvalues -- 1.12733 1.13169 1.13801 1.14523 1.15385 Beta virt. eigenvalues -- 1.16209 1.17319 1.17397 1.17773 1.18835 Beta virt. eigenvalues -- 1.19749 1.20126 1.20703 1.21602 1.22378 Beta virt. eigenvalues -- 1.23825 1.23959 1.24711 1.25909 1.26330 Beta virt. eigenvalues -- 1.26927 1.28110 1.29130 1.29639 1.30537 Beta virt. eigenvalues -- 1.30929 1.31453 1.32036 1.33372 1.34234 Beta virt. eigenvalues -- 1.35055 1.36264 1.37059 1.37500 1.39302 Beta virt. eigenvalues -- 1.40084 1.40296 1.41548 1.42304 1.43650 Beta virt. eigenvalues -- 1.44583 1.44755 1.45886 1.46009 1.47006 Beta virt. eigenvalues -- 1.48099 1.48924 1.49605 1.49780 1.50837 Beta virt. eigenvalues -- 1.51428 1.52156 1.53514 1.53861 1.54614 Beta virt. eigenvalues -- 1.55549 1.56205 1.57154 1.57792 1.58252 Beta virt. eigenvalues -- 1.59007 1.60255 1.60510 1.61159 1.62077 Beta virt. eigenvalues -- 1.62620 1.63565 1.64173 1.64305 1.64707 Beta virt. eigenvalues -- 1.65779 1.66254 1.67618 1.67843 1.68752 Beta virt. eigenvalues -- 1.69225 1.69353 1.70410 1.71566 1.72060 Beta virt. eigenvalues -- 1.73385 1.74733 1.75199 1.75746 1.76531 Beta virt. eigenvalues -- 1.77446 1.78188 1.78306 1.79320 1.80870 Beta virt. eigenvalues -- 1.81562 1.82158 1.84388 1.85035 1.85629 Beta virt. eigenvalues -- 1.87285 1.88019 1.88251 1.88599 1.90026 Beta virt. eigenvalues -- 1.91538 1.92026 1.92362 1.93123 1.94736 Beta virt. eigenvalues -- 1.95004 1.97003 1.97787 1.99836 2.00314 Beta virt. eigenvalues -- 2.01642 2.02517 2.03620 2.04887 2.06552 Beta virt. eigenvalues -- 2.07913 2.09133 2.09440 2.10759 2.11844 Beta virt. eigenvalues -- 2.12589 2.13196 2.13599 2.14428 2.15382 Beta virt. eigenvalues -- 2.15700 2.17166 2.19029 2.21049 2.21828 Beta virt. eigenvalues -- 2.23017 2.24230 2.25065 2.26179 2.26242 Beta virt. eigenvalues -- 2.27786 2.28947 2.30119 2.31444 2.33689 Beta virt. eigenvalues -- 2.36087 2.36480 2.37001 2.38056 2.39858 Beta virt. eigenvalues -- 2.40995 2.41630 2.44058 2.44143 2.45279 Beta virt. eigenvalues -- 2.47412 2.49891 2.50698 2.51692 2.52509 Beta virt. eigenvalues -- 2.55360 2.57187 2.59128 2.60848 2.62664 Beta virt. eigenvalues -- 2.63505 2.65999 2.66811 2.67654 2.68742 Beta virt. eigenvalues -- 2.69676 2.71841 2.72726 2.73600 2.75979 Beta virt. eigenvalues -- 2.77389 2.79032 2.81911 2.83926 2.85022 Beta virt. eigenvalues -- 2.86466 2.88299 2.88557 2.90448 2.93446 Beta virt. eigenvalues -- 2.93855 2.97159 3.00140 3.02711 3.03401 Beta virt. eigenvalues -- 3.04123 3.04370 3.08910 3.10839 3.11273 Beta virt. eigenvalues -- 3.14669 3.16422 3.17408 3.19653 3.20302 Beta virt. eigenvalues -- 3.22383 3.23784 3.26633 3.28009 3.28927 Beta virt. eigenvalues -- 3.29735 3.32503 3.33331 3.35007 3.35110 Beta virt. eigenvalues -- 3.38038 3.39692 3.41287 3.44037 3.45204 Beta virt. eigenvalues -- 3.46852 3.47746 3.48996 3.49237 3.50081 Beta virt. eigenvalues -- 3.50997 3.51464 3.52390 3.53433 3.55635 Beta virt. eigenvalues -- 3.55766 3.57695 3.59004 3.60092 3.60830 Beta virt. eigenvalues -- 3.61751 3.64523 3.66488 3.66804 3.67959 Beta virt. eigenvalues -- 3.69347 3.70554 3.71783 3.72440 3.73649 Beta virt. eigenvalues -- 3.75402 3.75737 3.77051 3.77540 3.79873 Beta virt. eigenvalues -- 3.81106 3.82672 3.83254 3.84764 3.86031 Beta virt. eigenvalues -- 3.88469 3.90296 3.92094 3.92715 3.94053 Beta virt. eigenvalues -- 3.95708 3.97551 3.98891 4.00441 4.00988 Beta virt. eigenvalues -- 4.01247 4.01951 4.03702 4.04693 4.06245 Beta virt. eigenvalues -- 4.07244 4.07382 4.10331 4.10736 4.12630 Beta virt. eigenvalues -- 4.13684 4.15652 4.15813 4.16793 4.19226 Beta virt. eigenvalues -- 4.19637 4.22549 4.24097 4.24454 4.26468 Beta virt. eigenvalues -- 4.28545 4.30712 4.32917 4.33127 4.35193 Beta virt. eigenvalues -- 4.36748 4.38080 4.38521 4.39465 4.40739 Beta virt. eigenvalues -- 4.44224 4.46060 4.47396 4.48964 4.49513 Beta virt. eigenvalues -- 4.52567 4.53325 4.54350 4.55645 4.57731 Beta virt. eigenvalues -- 4.58966 4.60032 4.60616 4.61705 4.62640 Beta virt. eigenvalues -- 4.64925 4.65089 4.65856 4.68123 4.70068 Beta virt. eigenvalues -- 4.71443 4.72799 4.75295 4.76090 4.78012 Beta virt. eigenvalues -- 4.78472 4.80661 4.82842 4.85064 4.87310 Beta virt. eigenvalues -- 4.88209 4.90485 4.94210 4.95586 4.96041 Beta virt. eigenvalues -- 4.98854 4.99987 5.01937 5.02861 5.04502 Beta virt. eigenvalues -- 5.04603 5.08157 5.08623 5.09827 5.11531 Beta virt. eigenvalues -- 5.11889 5.14025 5.14970 5.17161 5.18564 Beta virt. eigenvalues -- 5.19451 5.20447 5.22323 5.24206 5.24893 Beta virt. eigenvalues -- 5.27279 5.30085 5.31636 5.32466 5.35127 Beta virt. eigenvalues -- 5.36337 5.38702 5.41837 5.44601 5.45241 Beta virt. eigenvalues -- 5.48901 5.50976 5.52016 5.52905 5.56056 Beta virt. eigenvalues -- 5.57537 5.60125 5.66367 5.67337 5.69432 Beta virt. eigenvalues -- 5.72745 5.78340 5.80689 5.83021 5.86733 Beta virt. eigenvalues -- 5.89268 5.91737 5.92658 5.96929 5.97250 Beta virt. eigenvalues -- 5.98697 6.03137 6.07179 6.09829 6.11557 Beta virt. eigenvalues -- 6.17558 6.21245 6.26600 6.30135 6.32083 Beta virt. eigenvalues -- 6.37715 6.39442 6.44007 6.45668 6.48248 Beta virt. eigenvalues -- 6.51676 6.54543 6.56275 6.58725 6.59154 Beta virt. eigenvalues -- 6.60574 6.64926 6.68660 6.69991 6.71302 Beta virt. eigenvalues -- 6.72752 6.74501 6.79103 6.81123 6.81230 Beta virt. eigenvalues -- 6.90706 6.93120 6.93722 6.96998 7.00294 Beta virt. eigenvalues -- 7.01986 7.03356 7.04533 7.07492 7.08233 Beta virt. eigenvalues -- 7.10290 7.13085 7.15434 7.16796 7.18560 Beta virt. eigenvalues -- 7.25013 7.32085 7.34711 7.38213 7.43614 Beta virt. eigenvalues -- 7.49517 7.54967 7.58830 7.65561 7.73138 Beta virt. eigenvalues -- 7.80177 7.80968 8.02381 8.06466 8.25691 Beta virt. eigenvalues -- 8.40010 8.45510 14.30162 15.21750 15.33368 Beta virt. eigenvalues -- 15.81930 17.30525 17.42682 18.11416 19.06049 Beta virt. eigenvalues -- 19.11856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.417159 0.405552 0.411463 0.459594 -0.418248 -0.060558 2 H 0.405552 0.361195 0.008373 0.002618 -0.014353 0.001839 3 H 0.411463 0.008373 0.357638 0.015995 0.009918 -0.013803 4 H 0.459594 0.002618 0.015995 0.371346 -0.080227 -0.027436 5 C -0.418248 -0.014353 0.009918 -0.080227 6.021859 0.164791 6 H -0.060558 0.001839 -0.013803 -0.027436 0.164791 0.547560 7 C -0.071972 -0.021834 -0.021093 0.000512 -0.214202 -0.066296 8 H -0.016322 0.002884 -0.001253 -0.002843 0.002314 0.001781 9 C -0.003957 0.001894 0.000980 -0.009752 0.099041 -0.001719 10 H 0.002845 0.000186 0.001182 -0.000532 0.007021 -0.002103 11 C 0.000730 -0.000825 0.002105 0.001329 -0.081477 -0.011130 12 H -0.001769 -0.000027 0.000407 -0.000245 -0.000678 0.003240 13 H -0.000890 -0.000055 -0.000030 0.000069 -0.006088 -0.001273 14 H 0.000090 -0.000043 -0.000307 0.000195 0.002591 0.002021 15 O -0.017479 -0.021845 -0.007585 0.003399 -0.243035 0.011754 16 O 0.023237 -0.003326 -0.001872 -0.012103 -0.167029 0.017757 17 H -0.008605 0.001002 -0.001198 -0.004050 0.013477 0.019209 18 H -0.011215 -0.006672 -0.014173 -0.000399 -0.092688 0.018747 19 O -0.001650 0.000304 -0.000210 0.001557 0.055900 0.047536 20 O -0.008909 -0.000613 -0.004575 -0.002156 -0.193388 -0.016348 7 8 9 10 11 12 1 C -0.071972 -0.016322 -0.003957 0.002845 0.000730 -0.001769 2 H -0.021834 0.002884 0.001894 0.000186 -0.000825 -0.000027 3 H -0.021093 -0.001253 0.000980 0.001182 0.002105 0.000407 4 H 0.000512 -0.002843 -0.009752 -0.000532 0.001329 -0.000245 5 C -0.214202 0.002314 0.099041 0.007021 -0.081477 -0.000678 6 H -0.066296 0.001781 -0.001719 -0.002103 -0.011130 0.003240 7 C 6.115974 0.265951 -0.005883 -0.106589 0.080179 -0.061740 8 H 0.265951 0.400348 0.028764 -0.001524 0.024563 0.008949 9 C -0.005883 0.028764 5.719910 0.340019 -0.236967 -0.049537 10 H -0.106589 -0.001524 0.340019 0.591883 -0.122117 0.011892 11 C 0.080179 0.024563 -0.236967 -0.122117 6.215646 0.341456 12 H -0.061740 0.008949 -0.049537 0.011892 0.341456 0.434758 13 H 0.017174 0.001563 -0.024300 -0.018243 0.459978 -0.024908 14 H 0.018447 -0.011084 0.026344 -0.011026 0.362083 -0.034086 15 O 0.108831 -0.001493 0.002565 0.000415 -0.001910 -0.011142 16 O -0.002800 -0.007828 -0.006321 -0.000461 0.007778 0.001191 17 H -0.000880 0.000256 0.002713 0.000003 -0.002240 0.003541 18 H 0.501047 -0.014653 -0.091556 -0.042449 0.015463 0.000556 19 O 0.110216 -0.003129 -0.365204 -0.052094 0.085032 0.009178 20 O 0.015826 -0.005969 0.000101 0.003545 -0.024387 0.030840 13 14 15 16 17 18 1 C -0.000890 0.000090 -0.017479 0.023237 -0.008605 -0.011215 2 H -0.000055 -0.000043 -0.021845 -0.003326 0.001002 -0.006672 3 H -0.000030 -0.000307 -0.007585 -0.001872 -0.001198 -0.014173 4 H 0.000069 0.000195 0.003399 -0.012103 -0.004050 -0.000399 5 C -0.006088 0.002591 -0.243035 -0.167029 0.013477 -0.092688 6 H -0.001273 0.002021 0.011754 0.017757 0.019209 0.018747 7 C 0.017174 0.018447 0.108831 -0.002800 -0.000880 0.501047 8 H 0.001563 -0.011084 -0.001493 -0.007828 0.000256 -0.014653 9 C -0.024300 0.026344 0.002565 -0.006321 0.002713 -0.091556 10 H -0.018243 -0.011026 0.000415 -0.000461 0.000003 -0.042449 11 C 0.459978 0.362083 -0.001910 0.007778 -0.002240 0.015463 12 H -0.024908 -0.034086 -0.011142 0.001191 0.003541 0.000556 13 H 0.366737 0.013544 -0.000286 0.000543 -0.000172 -0.001251 14 H 0.013544 0.374387 -0.002514 0.000798 -0.000152 0.004712 15 O -0.000286 -0.002514 8.911940 -0.180094 0.016224 -0.001276 16 O 0.000543 0.000798 -0.180094 8.465458 0.197477 0.001788 17 H -0.000172 -0.000152 0.016224 0.197477 0.571538 0.000450 18 H -0.001251 0.004712 -0.001276 0.001788 0.000450 0.530765 19 O -0.014025 -0.007377 0.002735 0.000074 -0.001115 0.006595 20 O 0.002116 -0.002283 0.012413 -0.000153 0.005702 0.008134 19 20 1 C -0.001650 -0.008909 2 H 0.000304 -0.000613 3 H -0.000210 -0.004575 4 H 0.001557 -0.002156 5 C 0.055900 -0.193388 6 H 0.047536 -0.016348 7 C 0.110216 0.015826 8 H -0.003129 -0.005969 9 C -0.365204 0.000101 10 H -0.052094 0.003545 11 C 0.085032 -0.024387 12 H 0.009178 0.030840 13 H -0.014025 0.002116 14 H -0.007377 -0.002283 15 O 0.002735 0.012413 16 O 0.000074 -0.000153 17 H -0.001115 0.005702 18 H 0.006595 0.008134 19 O 8.897814 -0.251804 20 O -0.251804 8.950657 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001870 0.010384 -0.003453 -0.005123 0.009002 0.010427 2 H 0.010384 0.009424 0.000665 -0.001297 -0.004753 -0.000471 3 H -0.003453 0.000665 0.000990 0.001169 -0.001210 0.000957 4 H -0.005123 -0.001297 0.001169 0.002685 0.003270 0.001187 5 C 0.009002 -0.004753 -0.001210 0.003270 0.730894 -0.004452 6 H 0.010427 -0.000471 0.000957 0.001187 -0.004452 -0.097185 7 C 0.012991 0.001465 0.000683 0.000384 -0.067844 0.002086 8 H 0.003767 0.000196 -0.000151 0.000210 0.000695 -0.002722 9 C 0.001891 -0.000359 -0.000130 0.000588 0.014757 -0.005398 10 H -0.000110 -0.000053 -0.000043 0.000057 -0.008205 0.001751 11 C 0.000444 -0.000051 0.000060 0.000146 -0.012541 -0.000320 12 H 0.000251 -0.000009 -0.000018 0.000047 0.002698 -0.000757 13 H -0.000044 -0.000007 -0.000006 0.000008 0.000040 -0.000147 14 H -0.000111 -0.000005 0.000029 -0.000014 0.000743 -0.000677 15 O -0.003863 0.000778 -0.000120 -0.001316 -0.055370 0.008505 16 O -0.000170 -0.000405 0.000210 0.000877 -0.009157 0.000992 17 H 0.000222 -0.000026 -0.000009 0.000100 0.002859 -0.000409 18 H -0.000179 -0.000108 0.000382 -0.000129 -0.011077 0.002198 19 O -0.000053 0.000009 -0.000174 -0.000199 0.037204 -0.000905 20 O -0.002605 0.000275 0.001089 -0.000720 -0.135624 -0.028261 7 8 9 10 11 12 1 C 0.012991 0.003767 0.001891 -0.000110 0.000444 0.000251 2 H 0.001465 0.000196 -0.000359 -0.000053 -0.000051 -0.000009 3 H 0.000683 -0.000151 -0.000130 -0.000043 0.000060 -0.000018 4 H 0.000384 0.000210 0.000588 0.000057 0.000146 0.000047 5 C -0.067844 0.000695 0.014757 -0.008205 -0.012541 0.002698 6 H 0.002086 -0.002722 -0.005398 0.001751 -0.000320 -0.000757 7 C 0.014437 0.010703 -0.008853 0.000481 0.003084 -0.000231 8 H 0.010703 0.012136 0.000357 -0.002001 -0.002666 -0.000019 9 C -0.008853 0.000357 0.033554 -0.005817 0.004017 0.002021 10 H 0.000481 -0.002001 -0.005817 0.002286 0.000586 0.000018 11 C 0.003084 -0.002666 0.004017 0.000586 0.002476 -0.000405 12 H -0.000231 -0.000019 0.002021 0.000018 -0.000405 -0.000217 13 H 0.000385 -0.000069 0.001604 -0.000060 -0.000375 -0.000841 14 H 0.000765 0.000543 -0.000977 -0.001019 -0.001337 0.000341 15 O 0.012247 -0.000477 -0.004278 0.000793 0.003796 -0.001167 16 O -0.002653 -0.000153 0.000382 0.000102 0.000502 -0.000135 17 H 0.000477 -0.000019 0.000152 -0.000019 -0.000065 -0.000057 18 H 0.001926 -0.002986 -0.003701 0.002674 0.000627 -0.000049 19 O -0.007605 0.001381 -0.006892 0.001362 -0.004432 0.000694 20 O 0.017128 -0.002012 -0.001119 0.002656 0.005432 -0.003232 13 14 15 16 17 18 1 C -0.000044 -0.000111 -0.003863 -0.000170 0.000222 -0.000179 2 H -0.000007 -0.000005 0.000778 -0.000405 -0.000026 -0.000108 3 H -0.000006 0.000029 -0.000120 0.000210 -0.000009 0.000382 4 H 0.000008 -0.000014 -0.001316 0.000877 0.000100 -0.000129 5 C 0.000040 0.000743 -0.055370 -0.009157 0.002859 -0.011077 6 H -0.000147 -0.000677 0.008505 0.000992 -0.000409 0.002198 7 C 0.000385 0.000765 0.012247 -0.002653 0.000477 0.001926 8 H -0.000069 0.000543 -0.000477 -0.000153 -0.000019 -0.002986 9 C 0.001604 -0.000977 -0.004278 0.000382 0.000152 -0.003701 10 H -0.000060 -0.001019 0.000793 0.000102 -0.000019 0.002674 11 C -0.000375 -0.001337 0.003796 0.000502 -0.000065 0.000627 12 H -0.000841 0.000341 -0.001167 -0.000135 -0.000057 -0.000049 13 H 0.000609 0.000337 0.000031 0.000030 -0.000026 -0.000023 14 H 0.000337 0.000824 -0.000331 -0.000060 0.000039 -0.000096 15 O 0.000031 -0.000331 0.098057 -0.005951 -0.000092 0.001872 16 O 0.000030 -0.000060 -0.005951 0.012893 -0.000147 -0.000071 17 H -0.000026 0.000039 -0.000092 -0.000147 0.000831 -0.000012 18 H -0.000023 -0.000096 0.001872 -0.000071 -0.000012 0.001725 19 O -0.001973 -0.000061 -0.001837 -0.000583 0.000261 -0.003776 20 O 0.000556 0.000575 0.010931 0.001507 -0.001044 0.005082 19 20 1 C -0.000053 -0.002605 2 H 0.000009 0.000275 3 H -0.000174 0.001089 4 H -0.000199 -0.000720 5 C 0.037204 -0.135624 6 H -0.000905 -0.028261 7 C -0.007605 0.017128 8 H 0.001381 -0.002012 9 C -0.006892 -0.001119 10 H 0.001362 0.002656 11 C -0.004432 0.005432 12 H 0.000694 -0.003232 13 H -0.001973 0.000556 14 H -0.000061 0.000575 15 O -0.001837 0.010931 16 O -0.000583 0.001507 17 H 0.000261 -0.001044 18 H -0.003776 0.005082 19 O 0.106288 -0.049567 20 O -0.049567 0.596494 Mulliken charges and spin densities: 1 2 1 C -1.099096 0.035536 2 H 0.283746 0.015653 3 H 0.258039 0.000920 4 H 0.283133 0.001930 5 C 1.134500 0.491927 6 H 0.364431 -0.113599 7 C -0.660868 -0.007944 8 H 0.328725 0.016712 9 C 0.572865 0.021799 10 H 0.398147 -0.004563 11 C -1.115288 -0.001023 12 H 0.338124 -0.001071 13 H 0.229799 0.000025 14 H 0.263661 -0.000493 15 O -0.581616 0.062207 16 O -0.334114 -0.001989 17 H 0.186820 0.003014 18 H 0.188073 -0.005723 19 O -0.520332 0.069142 20 O -0.518749 0.417541 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.274178 0.054040 5 C 1.134500 0.491927 7 C -0.144069 0.003045 9 C 0.971012 0.017236 11 C -0.283704 -0.002562 15 O -0.581616 0.062207 16 O -0.147294 0.001025 19 O -0.520332 0.069142 20 O -0.154318 0.303941 Electronic spatial extent (au): = 1253.0299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0231 Y= -0.1979 Z= -1.9939 Tot= 2.0038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9588 YY= -52.2608 ZZ= -56.1930 XY= 3.2696 XZ= -6.2437 YZ= 4.7069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8213 YY= 2.8767 ZZ= -1.0555 XY= 3.2696 XZ= -6.2437 YZ= 4.7069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1284 YYY= 8.3954 ZZZ= 0.1763 XYY= -4.4005 XXY= -2.1620 XXZ= -1.2486 XZZ= -7.2681 YZZ= 6.0385 YYZ= 7.2380 XYZ= -2.2643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9841 YYYY= -378.0578 ZZZZ= -294.9808 XXXY= 1.9987 XXXZ= -5.7644 YYYX= -26.4363 YYYZ= 13.7726 ZZZX= -5.6163 ZZZY= 5.1002 XXYY= -216.4704 XXZZ= -193.3654 YYZZ= -107.8822 XXYZ= 12.7317 YYXZ= -10.4214 ZZXY= -9.6873 N-N= 5.176851169435D+02 E-N=-2.202381299795D+03 KE= 4.949923974322D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01425 16.02375 5.71767 5.34495 2 H(1) 0.01305 58.31628 20.80870 19.45222 3 H(1) 0.00077 3.44019 1.22755 1.14752 4 H(1) 0.00149 6.64230 2.37014 2.21563 5 C(13) 0.09054 101.78447 36.31923 33.95164 6 H(1) -0.01794 -80.17436 -28.60820 -26.74329 7 C(13) 0.00534 6.00827 2.14390 2.00414 8 H(1) 0.01161 51.91508 18.52459 17.31701 9 C(13) -0.00098 -1.10024 -0.39259 -0.36700 10 H(1) -0.00069 -3.06334 -1.09307 -1.02182 11 C(13) 0.00076 0.84944 0.30310 0.28334 12 H(1) -0.00006 -0.28848 -0.10294 -0.09623 13 H(1) 0.00045 2.01581 0.71929 0.67240 14 H(1) -0.00015 -0.68746 -0.24530 -0.22931 15 O(17) 0.01231 -7.46474 -2.66360 -2.48997 16 O(17) 0.02330 -14.12517 -5.04021 -4.71165 17 H(1) 0.00094 4.21285 1.50325 1.40526 18 H(1) 0.00005 0.22128 0.07896 0.07381 19 O(17) 0.02024 -12.26783 -4.37747 -4.09211 20 O(17) 0.04280 -25.94303 -9.25712 -8.65366 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016290 0.005492 -0.021782 2 Atom 0.000376 -0.001677 0.001301 3 Atom -0.005012 0.011381 -0.006369 4 Atom 0.010564 -0.006118 -0.004445 5 Atom -0.159353 -0.299170 0.458524 6 Atom 0.042547 -0.109088 0.066542 7 Atom -0.006499 -0.013922 0.020421 8 Atom -0.003311 -0.003231 0.006542 9 Atom 0.019215 -0.026790 0.007576 10 Atom 0.003201 -0.004956 0.001755 11 Atom -0.001590 0.003667 -0.002078 12 Atom -0.001974 0.004343 -0.002370 13 Atom 0.001631 -0.000053 -0.001578 14 Atom -0.000152 -0.000373 0.000525 15 Atom 0.190860 -0.218709 0.027849 16 Atom -0.021854 0.003739 0.018115 17 Atom -0.001224 0.003314 -0.002091 18 Atom -0.002461 0.000328 0.002133 19 Atom 0.235009 -0.120349 -0.114660 20 Atom 0.679366 -0.702994 0.023628 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.035027 0.011445 0.009742 2 Atom 0.006069 0.004441 0.001871 3 Atom 0.006481 0.000956 -0.002305 4 Atom 0.005872 -0.005002 -0.001501 5 Atom 0.046040 0.332895 0.111748 6 Atom 0.021774 0.153551 0.024669 7 Atom 0.002806 0.006384 0.011590 8 Atom -0.000348 -0.004448 -0.001305 9 Atom 0.007305 0.023771 0.005688 10 Atom -0.002224 -0.005231 0.001970 11 Atom 0.006394 -0.003015 -0.004925 12 Atom 0.004201 -0.000432 -0.004440 13 Atom 0.003608 -0.001735 -0.002083 14 Atom 0.002342 -0.001836 -0.002454 15 Atom 0.000622 0.294078 0.001832 16 Atom -0.006131 -0.006596 0.017406 17 Atom -0.005838 -0.001518 0.004058 18 Atom -0.004427 -0.002807 0.006940 19 Atom 0.253765 0.219884 0.077912 20 Atom 0.623984 1.266675 0.492463 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0250 -3.349 -1.195 -1.117 -0.2420 -0.0319 0.9698 1 C(13) Bbb -0.0245 -3.293 -1.175 -1.099 -0.6242 0.7703 -0.1304 Bcc 0.0495 6.643 2.370 2.216 0.7428 0.6369 0.2063 Baa -0.0071 -3.795 -1.354 -1.266 -0.6874 0.6958 0.2081 2 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 -0.2749 -0.5145 0.8122 Bcc 0.0085 4.535 1.618 1.513 0.6722 0.5011 0.5450 Baa -0.0086 -4.586 -1.636 -1.530 0.7188 -0.3053 -0.6247 3 H(1) Bbb -0.0052 -2.781 -0.992 -0.927 0.6172 -0.1334 0.7754 Bcc 0.0138 7.366 2.629 2.457 0.3200 0.9429 -0.0926 Baa -0.0080 -4.258 -1.519 -1.420 -0.3105 0.9499 -0.0362 4 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.2495 0.1182 0.9611 Bcc 0.0139 7.421 2.648 2.475 0.9172 0.2894 -0.2737 Baa -0.3156 -42.352 -15.112 -14.127 0.1487 0.9677 -0.2036 5 C(13) Bbb -0.3040 -40.798 -14.558 -13.609 0.9061 -0.2158 -0.3639 Bcc 0.6196 83.149 29.670 27.736 0.3961 0.1304 0.9089 Baa -0.1125 -60.027 -21.419 -20.023 -0.0263 0.9931 -0.1143 6 H(1) Bbb -0.0994 -53.051 -18.930 -17.696 0.7371 -0.0580 -0.6733 Bcc 0.2119 113.078 40.349 37.719 0.6753 0.1019 0.7305 Baa -0.0175 -2.353 -0.840 -0.785 -0.0823 0.9569 -0.2784 7 C(13) Bbb -0.0079 -1.064 -0.380 -0.355 0.9738 0.0179 -0.2266 Bcc 0.0255 3.417 1.219 1.140 0.2118 0.2897 0.9334 Baa -0.0053 -2.846 -1.016 -0.949 0.8576 0.3660 0.3614 8 H(1) Bbb -0.0030 -1.613 -0.575 -0.538 -0.3749 0.9258 -0.0480 Bcc 0.0084 4.459 1.591 1.487 -0.3522 -0.0943 0.9312 Baa -0.0281 -3.769 -1.345 -1.257 -0.1106 0.9903 -0.0842 9 C(13) Bbb -0.0111 -1.487 -0.530 -0.496 -0.6170 -0.0020 0.7869 Bcc 0.0392 5.256 1.875 1.753 0.7791 0.1390 0.6113 Baa -0.0056 -2.997 -1.069 -1.000 0.1578 0.9762 -0.1490 10 H(1) Bbb -0.0028 -1.495 -0.533 -0.499 0.6587 0.0083 0.7524 Bcc 0.0084 4.492 1.603 1.498 0.7357 -0.2169 -0.6417 Baa -0.0059 -0.793 -0.283 -0.265 0.7801 -0.6042 -0.1624 11 C(13) Bbb -0.0047 -0.626 -0.224 -0.209 0.3739 0.2421 0.8953 Bcc 0.0106 1.420 0.507 0.474 0.5016 0.7592 -0.4148 Baa -0.0055 -2.959 -1.056 -0.987 -0.5372 0.5247 0.6604 12 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 0.7581 -0.0427 0.6507 Bcc 0.0081 4.336 1.547 1.446 0.3696 0.8502 -0.3748 Baa -0.0033 -1.757 -0.627 -0.586 -0.3566 0.7527 0.5534 13 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.5974 -0.2717 0.7545 Bcc 0.0055 2.932 1.046 0.978 0.7183 0.5996 -0.3528 Baa -0.0028 -1.487 -0.531 -0.496 -0.4903 0.8080 0.3268 14 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.6845 0.1248 0.7182 Bcc 0.0044 2.368 0.845 0.790 -0.5395 -0.5759 0.6143 Baa -0.2188 15.830 5.648 5.280 0.0265 0.9989 -0.0390 15 O(17) Bbb -0.1958 14.165 5.054 4.725 -0.6048 0.0471 0.7950 Bcc 0.4145 -29.995 -10.703 -10.005 0.7959 0.0025 0.6054 Baa -0.0235 1.698 0.606 0.566 0.9823 0.1662 0.0863 16 O(17) Bbb -0.0078 0.563 0.201 0.188 -0.0879 0.8162 -0.5710 Bcc 0.0312 -2.261 -0.807 -0.754 -0.1653 0.5534 0.8164 Baa -0.0057 -3.040 -1.085 -1.014 0.6665 0.6189 -0.4156 17 H(1) Bbb -0.0032 -1.722 -0.614 -0.574 0.5483 -0.0291 0.8358 Bcc 0.0089 4.763 1.699 1.589 -0.5052 0.7849 0.3587 Baa -0.0066 -3.544 -1.265 -1.182 0.5031 0.7489 -0.4313 18 H(1) Bbb -0.0036 -1.921 -0.685 -0.641 0.7803 -0.1792 0.5991 Bcc 0.0102 5.465 1.950 1.823 -0.3714 0.6380 0.6746 Baa -0.2677 19.370 6.912 6.461 -0.5487 0.7226 0.4205 19 O(17) Bbb -0.1925 13.929 4.970 4.646 -0.0963 -0.5542 0.8268 Bcc 0.4602 -33.299 -11.882 -11.107 0.8305 0.4132 0.3737 Baa -0.9603 69.490 24.796 23.179 -0.4525 -0.4142 0.7898 20 O(17) Bbb -0.9421 68.168 24.324 22.738 -0.4732 0.8621 0.1810 Bcc 1.9024 -137.658 -49.120 -45.918 0.7559 0.2918 0.5861 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.9010368881,-1.448239227,-0.1652477379\H,-2.3395857386 ,-1.6113093177,-1.1539281655\H,-1.4640111587,-2.383759216,0.179591807\ H,-2.6904275851,-1.1547636902,0.5210752259\C,-0.8328510389,-0.39084149 85,-0.2445621637\H,-0.2171727918,-0.3243066166,0.9234007605\C,0.365829 8618,-0.6602672132,-1.1228921336\H,0.2420433876,-0.1601336046,-2.08653 35064\C,1.6925561311,-0.2060793645,-0.4753094135\H,2.5146401801,-0.722 1136267,-0.9732768646\C,1.9352397345,1.2910835662,-0.5144040568\H,1.12 86516566,1.8405110247,-0.0372690652\H,2.8694704708,1.5269137612,-0.007 2704498\H,2.0074592777,1.6212617164,-1.5506078224\O,-1.2796858025,0.89 99866488,-0.5141218895\O,-2.2437975639,1.2901293599,0.4567195787\H,-1. 6966985307,1.7865362811,1.0765849826\H,0.4220818897,-1.7320808636,-1.3 051315663\O,1.7378874251,-0.7472848121,0.8402090181\O,0.7637620832,-0. 1350693078,1.6184964625\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.82 63263\S2=0.757964\S2-1=0.\S2A=0.750034\RMSD=6.699e-09\RMSF=3.200e-06\D ipole=-0.0037603,-0.0609738,-0.7859876\Quadrupole=-1.3367766,2.0257809 ,-0.6890042,2.482347,-4.620583,3.5385309\PG=C01 [X(C5H11O4)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 5 days 12 hours 33 minutes 51.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:02:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-15-ts42.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9010368881,-1.448239227,-0.1652477379 H,0,-2.3395857386,-1.6113093177,-1.1539281655 H,0,-1.4640111587,-2.383759216,0.179591807 H,0,-2.6904275851,-1.1547636902,0.5210752259 C,0,-0.8328510389,-0.3908414985,-0.2445621637 H,0,-0.2171727918,-0.3243066166,0.9234007605 C,0,0.3658298618,-0.6602672132,-1.1228921336 H,0,0.2420433876,-0.1601336046,-2.0865335064 C,0,1.6925561311,-0.2060793645,-0.4753094135 H,0,2.5146401801,-0.7221136267,-0.9732768646 C,0,1.9352397345,1.2910835662,-0.5144040568 H,0,1.1286516566,1.8405110247,-0.0372690652 H,0,2.8694704708,1.5269137612,-0.0072704498 H,0,2.0074592777,1.6212617164,-1.5506078224 O,0,-1.2796858025,0.8999866488,-0.5141218895 O,0,-2.2437975639,1.2901293599,0.4567195787 H,0,-1.6966985307,1.7865362811,1.0765849826 H,0,0.4220818897,-1.7320808636,-1.3051315663 O,0,1.7378874251,-0.7472848121,0.8402090181 O,0,0.7637620832,-0.1350693078,1.6184964625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5051 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5103 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3923 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.217 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5446 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0887 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5172 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4232 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4228 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9643 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.389 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6122 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6609 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9775 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8881 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6037 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0499 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 117.9434 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 115.7064 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 107.9095 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.9567 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.6714 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 108.3007 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.4171 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 107.9895 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.3788 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 108.4698 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 114.6294 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 107.6419 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 109.541 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 102.5943 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 113.2016 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.654 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 109.8138 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 109.5135 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8412 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2733 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6829 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.8518 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.2638 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 109.1453 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 100.1775 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -61.6577 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.2605 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 57.6805 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -172.4013 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 178.0306 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.0512 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 98.8452 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -138.8124 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -18.9408 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -34.5823 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 87.7601 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -152.3683 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 56.1937 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -169.2079 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 160.668 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -76.5756 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 50.3362 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -76.6865 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) 46.0699 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 172.9818 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 40.8415 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 163.5979 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -69.4903 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 57.1197 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 177.942 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -62.7886 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 179.2961 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -59.8816 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 59.3879 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -66.8839 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 53.9384 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 173.2079 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -67.9996 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 177.6895 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 59.7427 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 96.4977 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 53.5515 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901037 -1.448239 -0.165248 2 1 0 -2.339586 -1.611309 -1.153928 3 1 0 -1.464011 -2.383759 0.179592 4 1 0 -2.690428 -1.154764 0.521075 5 6 0 -0.832851 -0.390841 -0.244562 6 1 0 -0.217173 -0.324307 0.923401 7 6 0 0.365830 -0.660267 -1.122892 8 1 0 0.242043 -0.160134 -2.086534 9 6 0 1.692556 -0.206079 -0.475309 10 1 0 2.514640 -0.722114 -0.973277 11 6 0 1.935240 1.291084 -0.514404 12 1 0 1.128652 1.840511 -0.037269 13 1 0 2.869470 1.526914 -0.007270 14 1 0 2.007459 1.621262 -1.550608 15 8 0 -1.279686 0.899987 -0.514122 16 8 0 -2.243798 1.290129 0.456720 17 1 0 -1.696699 1.786536 1.076585 18 1 0 0.422082 -1.732081 -1.305132 19 8 0 1.737887 -0.747285 0.840209 20 8 0 0.763762 -0.135069 1.618496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093803 0.000000 3 H 1.088625 1.772452 0.000000 4 H 1.086418 1.771203 1.769502 0.000000 5 C 1.505125 2.141667 2.133071 2.149504 0.000000 6 H 2.298647 3.236713 2.519762 2.639794 1.321977 7 C 2.583925 2.867877 2.831114 3.505405 1.510261 8 H 3.153307 3.104911 3.604228 4.048246 2.145107 9 C 3.814841 4.323582 3.890386 4.593836 2.542649 10 H 4.547348 4.938301 4.463165 5.432587 3.441869 11 C 4.726819 5.206439 5.053811 5.333965 3.250233 12 H 4.473396 5.019030 4.961188 4.885569 2.978153 13 H 5.624432 6.188500 5.840149 6.195402 4.176276 14 H 5.159205 5.431728 5.575383 5.836808 3.717752 15 O 2.453967 2.799883 3.361280 2.698856 1.392322 16 O 2.828956 3.319896 3.765943 2.486186 2.303959 17 H 3.470976 4.115076 4.272014 3.153939 2.689356 18 H 2.603225 2.768439 2.487255 3.654592 2.120987 19 O 3.839798 4.620488 3.656039 4.458459 2.812912 20 O 3.465157 4.415472 3.477072 3.765041 2.466897 6 7 8 9 10 6 H 0.000000 7 C 2.154084 0.000000 8 H 3.049186 1.092731 0.000000 9 C 2.370112 1.544621 2.168442 0.000000 10 H 3.349394 2.154900 2.592269 1.090910 0.000000 11 C 3.051172 2.577028 2.728468 1.517208 2.144582 12 H 2.724071 2.830966 2.998022 2.167579 3.060085 13 H 3.717598 3.506649 3.751378 2.146498 2.473297 14 H 3.854211 2.843108 2.564621 2.143503 2.466161 15 O 2.166633 2.347917 2.431459 3.171610 4.151981 16 O 2.632756 3.620687 3.840678 4.313027 5.360666 17 H 2.582270 3.883113 4.189697 4.226812 5.313251 18 H 2.712348 1.088651 1.764659 2.152066 2.347118 19 O 2.002022 2.396639 3.338880 1.423217 1.972995 20 O 1.217046 2.819467 3.741666 2.291664 3.182371 11 12 13 14 15 11 C 0.000000 12 H 1.086330 0.000000 13 H 1.088847 1.769094 0.000000 14 H 1.089932 1.763680 1.770270 0.000000 15 O 3.238627 2.629080 4.226752 3.521344 0.000000 16 O 4.290389 3.452587 5.139734 4.712982 1.422764 17 H 3.995960 3.037464 4.700218 4.544254 1.868213 18 H 3.471948 3.856181 4.277289 3.717336 3.232567 19 O 2.455376 2.799611 2.677813 3.376194 3.695059 20 O 2.820556 2.603387 3.136768 3.830758 3.129709 16 17 18 19 20 16 O 0.000000 17 H 0.964350 0.000000 18 H 4.398271 4.747891 0.000000 19 O 4.489091 4.274635 2.702527 0.000000 20 O 3.525100 3.168612 3.348849 1.389050 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915554 -1.445220 -0.117736 2 1 0 -2.361437 -1.626056 -1.100025 3 1 0 -1.483767 -2.376546 0.244610 4 1 0 -2.698385 -1.130738 0.566794 5 6 0 -0.839616 -0.398328 -0.226252 6 1 0 -0.216266 -0.311550 0.936301 7 6 0 0.351494 -0.696168 -1.105706 8 1 0 0.225712 -0.215945 -2.079167 9 6 0 1.685697 -0.238723 -0.476024 10 1 0 2.500632 -0.771907 -0.967635 11 6 0 1.939870 1.255267 -0.548895 12 1 0 1.140564 1.821263 -0.078925 13 1 0 2.879021 1.494515 -0.052565 14 1 0 2.008305 1.562453 -1.592401 15 8 0 -1.277962 0.889913 -0.520952 16 8 0 -2.232998 1.308562 0.446982 17 1 0 -1.678223 1.813833 1.052700 18 1 0 0.398217 -1.772074 -1.265087 19 8 0 1.734868 -0.751798 0.850581 20 8 0 0.770377 -0.115205 1.621273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2842711 1.1706927 1.0936430 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6974905181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6851169435 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts42.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 = 0.7580 S= 0.5040 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) = -497.826326252 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.93131648D+02 **** Warning!!: The largest beta MO coefficient is 0.10205926D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D+01 3.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D+01 3.82D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.60D-01 1.22D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-02 1.27D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-04 2.00D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-06 2.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.46D-08 1.56D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-10 1.75D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.47D-12 1.81D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.84D-14 1.63D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.98D-15 4.26D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 6.68D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 90.07 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34183 -19.32646 -19.31904 -19.30469 -10.36792 Alpha occ. eigenvalues -- -10.35503 -10.30776 -10.29140 -10.28010 -1.26321 Alpha occ. eigenvalues -- -1.24376 -1.04763 -0.99244 -0.90314 -0.85387 Alpha occ. eigenvalues -- -0.80798 -0.71758 -0.70396 -0.64327 -0.61984 Alpha occ. eigenvalues -- -0.58841 -0.58310 -0.55918 -0.55015 -0.52556 Alpha occ. eigenvalues -- -0.50984 -0.50453 -0.49978 -0.48080 -0.46994 Alpha occ. eigenvalues -- -0.45460 -0.44113 -0.41881 -0.40259 -0.39662 Alpha occ. eigenvalues -- -0.34829 -0.29664 Alpha virt. eigenvalues -- 0.02811 0.03419 0.03528 0.04288 0.05007 Alpha virt. eigenvalues -- 0.05400 0.05658 0.06557 0.07527 0.07828 Alpha virt. eigenvalues -- 0.08172 0.08730 0.09442 0.10265 0.10915 Alpha virt. eigenvalues -- 0.11389 0.11691 0.12247 0.12987 0.13278 Alpha virt. eigenvalues -- 0.13801 0.13974 0.14202 0.14394 0.14688 Alpha virt. eigenvalues -- 0.15036 0.15946 0.16162 0.17315 0.17824 Alpha virt. eigenvalues -- 0.18129 0.18673 0.19318 0.19570 0.20669 Alpha virt. eigenvalues -- 0.21242 0.21466 0.22084 0.22344 0.22941 Alpha virt. eigenvalues -- 0.23515 0.23990 0.24406 0.25385 0.25659 Alpha virt. eigenvalues -- 0.25917 0.26363 0.27032 0.27663 0.28282 Alpha virt. eigenvalues -- 0.28595 0.29050 0.29990 0.30287 0.31115 Alpha virt. eigenvalues -- 0.31575 0.32024 0.32401 0.33228 0.33357 Alpha virt. eigenvalues -- 0.34144 0.34786 0.35010 0.35595 0.35751 Alpha virt. eigenvalues -- 0.36260 0.36904 0.36990 0.37441 0.37728 Alpha virt. eigenvalues -- 0.38686 0.39027 0.39302 0.40057 0.40618 Alpha virt. eigenvalues -- 0.40862 0.41300 0.41943 0.42212 0.42648 Alpha virt. eigenvalues -- 0.42971 0.43597 0.43926 0.44656 0.45244 Alpha virt. eigenvalues -- 0.45535 0.45625 0.46535 0.46762 0.47377 Alpha virt. eigenvalues -- 0.47801 0.48185 0.49210 0.49791 0.50470 Alpha virt. eigenvalues -- 0.51047 0.51156 0.52265 0.52510 0.53084 Alpha virt. eigenvalues -- 0.53207 0.53505 0.54249 0.55265 0.55503 Alpha virt. eigenvalues -- 0.56079 0.56586 0.57287 0.57897 0.58542 Alpha virt. eigenvalues -- 0.58649 0.59466 0.59819 0.60778 0.61632 Alpha virt. eigenvalues -- 0.62413 0.62981 0.63305 0.64041 0.64611 Alpha virt. eigenvalues -- 0.65422 0.66214 0.66816 0.67865 0.69157 Alpha virt. eigenvalues -- 0.70310 0.71176 0.71928 0.72304 0.73338 Alpha virt. eigenvalues -- 0.74554 0.75634 0.76519 0.77042 0.77363 Alpha virt. eigenvalues -- 0.78052 0.78384 0.78894 0.79566 0.80441 Alpha virt. eigenvalues -- 0.80980 0.81729 0.82300 0.82632 0.84156 Alpha virt. eigenvalues -- 0.84623 0.84755 0.85234 0.86478 0.86778 Alpha virt. eigenvalues -- 0.87071 0.87846 0.88580 0.89293 0.89641 Alpha virt. eigenvalues -- 0.89942 0.91366 0.91583 0.92127 0.92990 Alpha virt. eigenvalues -- 0.93856 0.94398 0.95455 0.96177 0.96519 Alpha virt. eigenvalues -- 0.96679 0.97228 0.97885 0.98267 0.98969 Alpha virt. eigenvalues -- 0.99486 1.00407 1.01055 1.01406 1.02316 Alpha virt. eigenvalues -- 1.02701 1.03781 1.03985 1.04205 1.05101 Alpha virt. eigenvalues -- 1.05887 1.06863 1.08040 1.08323 1.08764 Alpha virt. eigenvalues -- 1.09887 1.10152 1.11138 1.11529 1.12611 Alpha virt. eigenvalues -- 1.13082 1.13737 1.14482 1.15259 1.16139 Alpha virt. eigenvalues -- 1.17204 1.17361 1.17690 1.18767 1.19637 Alpha virt. eigenvalues -- 1.20058 1.20626 1.21521 1.22259 1.23705 Alpha virt. eigenvalues -- 1.23811 1.24651 1.25814 1.26227 1.26773 Alpha virt. eigenvalues -- 1.28010 1.29053 1.29568 1.30454 1.30845 Alpha virt. eigenvalues -- 1.31393 1.31957 1.33303 1.34180 1.34990 Alpha virt. eigenvalues -- 1.36225 1.36928 1.37321 1.39235 1.39910 Alpha virt. eigenvalues -- 1.40228 1.41474 1.42226 1.43571 1.44472 Alpha virt. eigenvalues -- 1.44677 1.45774 1.45845 1.46936 1.48025 Alpha virt. eigenvalues -- 1.48575 1.49502 1.49657 1.50728 1.51348 Alpha virt. eigenvalues -- 1.52024 1.53423 1.53763 1.54524 1.55417 Alpha virt. eigenvalues -- 1.55978 1.57079 1.57709 1.58137 1.58886 Alpha virt. eigenvalues -- 1.60145 1.60421 1.61067 1.61931 1.62396 Alpha virt. eigenvalues -- 1.63391 1.64045 1.64168 1.64502 1.65676 Alpha virt. eigenvalues -- 1.66096 1.67477 1.67567 1.68627 1.69090 Alpha virt. eigenvalues -- 1.69243 1.70336 1.71434 1.71909 1.73164 Alpha virt. eigenvalues -- 1.74573 1.75025 1.75569 1.76409 1.77372 Alpha virt. eigenvalues -- 1.77994 1.78228 1.79158 1.80747 1.81397 Alpha virt. eigenvalues -- 1.82000 1.84195 1.84846 1.85526 1.87129 Alpha virt. eigenvalues -- 1.87898 1.88088 1.88481 1.89822 1.91378 Alpha virt. eigenvalues -- 1.91880 1.92199 1.93017 1.94575 1.94832 Alpha virt. eigenvalues -- 1.96875 1.97607 1.99598 2.00165 2.01546 Alpha virt. eigenvalues -- 2.02305 2.03467 2.04629 2.06487 2.07681 Alpha virt. eigenvalues -- 2.09009 2.09327 2.10621 2.11695 2.12458 Alpha virt. eigenvalues -- 2.12965 2.13388 2.14240 2.15265 2.15525 Alpha virt. eigenvalues -- 2.17014 2.18856 2.20804 2.21596 2.22851 Alpha virt. eigenvalues -- 2.24101 2.24889 2.25937 2.26039 2.27520 Alpha virt. eigenvalues -- 2.28759 2.29863 2.31216 2.33468 2.35876 Alpha virt. eigenvalues -- 2.36200 2.36801 2.37896 2.39646 2.40723 Alpha virt. eigenvalues -- 2.41385 2.43791 2.43965 2.44850 2.47230 Alpha virt. eigenvalues -- 2.49584 2.50436 2.51253 2.52167 2.55000 Alpha virt. eigenvalues -- 2.56862 2.58898 2.60598 2.62354 2.63224 Alpha virt. eigenvalues -- 2.65824 2.66524 2.67404 2.68463 2.69322 Alpha virt. eigenvalues -- 2.71635 2.72505 2.73346 2.75771 2.77100 Alpha virt. eigenvalues -- 2.78835 2.81644 2.83591 2.84670 2.86178 Alpha virt. eigenvalues -- 2.88102 2.88362 2.90120 2.93205 2.93478 Alpha virt. eigenvalues -- 2.96646 2.99803 3.02392 3.03155 3.03716 Alpha virt. eigenvalues -- 3.04052 3.08471 3.10668 3.10786 3.14445 Alpha virt. eigenvalues -- 3.16208 3.17222 3.19380 3.20089 3.21949 Alpha virt. eigenvalues -- 3.23530 3.26310 3.27626 3.28708 3.29563 Alpha virt. eigenvalues -- 3.32246 3.32987 3.34604 3.34749 3.37890 Alpha virt. eigenvalues -- 3.39342 3.40999 3.43781 3.44947 3.46680 Alpha virt. eigenvalues -- 3.47607 3.48658 3.49010 3.49790 3.50674 Alpha virt. eigenvalues -- 3.51258 3.52076 3.53209 3.55238 3.55549 Alpha virt. eigenvalues -- 3.57294 3.58583 3.59930 3.60417 3.61524 Alpha virt. eigenvalues -- 3.64349 3.66106 3.66618 3.67588 3.69072 Alpha virt. eigenvalues -- 3.70427 3.71506 3.72167 3.73475 3.75148 Alpha virt. eigenvalues -- 3.75462 3.76812 3.77281 3.79666 3.80925 Alpha virt. eigenvalues -- 3.82451 3.83096 3.84449 3.85865 3.88238 Alpha virt. eigenvalues -- 3.90101 3.91707 3.92492 3.93590 3.95451 Alpha virt. eigenvalues -- 3.97356 3.98404 4.00277 4.00776 4.00899 Alpha virt. eigenvalues -- 4.01796 4.02858 4.04479 4.06006 4.06914 Alpha virt. eigenvalues -- 4.07009 4.09991 4.10553 4.12382 4.13313 Alpha virt. eigenvalues -- 4.15478 4.15649 4.16563 4.18725 4.19335 Alpha virt. eigenvalues -- 4.22202 4.23411 4.24062 4.26000 4.28449 Alpha virt. eigenvalues -- 4.30468 4.32793 4.32920 4.34843 4.36559 Alpha virt. eigenvalues -- 4.37848 4.38270 4.39274 4.40553 4.44092 Alpha virt. eigenvalues -- 4.45860 4.47226 4.48831 4.49346 4.52303 Alpha virt. eigenvalues -- 4.53155 4.54064 4.55286 4.57471 4.58649 Alpha virt. eigenvalues -- 4.59809 4.60188 4.61371 4.62505 4.64673 Alpha virt. eigenvalues -- 4.64926 4.65709 4.67932 4.69900 4.70915 Alpha virt. eigenvalues -- 4.72520 4.75172 4.75849 4.77736 4.78189 Alpha virt. eigenvalues -- 4.80428 4.82687 4.84819 4.87147 4.87807 Alpha virt. eigenvalues -- 4.90385 4.94025 4.95323 4.95872 4.98716 Alpha virt. eigenvalues -- 4.99501 5.01817 5.02418 5.04300 5.04405 Alpha virt. eigenvalues -- 5.08044 5.08393 5.09634 5.11283 5.11507 Alpha virt. eigenvalues -- 5.13929 5.14837 5.16947 5.18427 5.19204 Alpha virt. eigenvalues -- 5.20270 5.22149 5.23919 5.24678 5.27131 Alpha virt. eigenvalues -- 5.29769 5.31343 5.32300 5.35022 5.36039 Alpha virt. eigenvalues -- 5.38550 5.41747 5.44434 5.45061 5.48513 Alpha virt. eigenvalues -- 5.50757 5.51863 5.52775 5.55850 5.57236 Alpha virt. eigenvalues -- 5.59928 5.66225 5.67122 5.69068 5.72450 Alpha virt. eigenvalues -- 5.77231 5.80321 5.82384 5.86630 5.88821 Alpha virt. eigenvalues -- 5.91604 5.92554 5.96831 5.97001 5.98559 Alpha virt. eigenvalues -- 6.02791 6.07067 6.09545 6.11282 6.17309 Alpha virt. eigenvalues -- 6.20683 6.26179 6.29647 6.31504 6.36855 Alpha virt. eigenvalues -- 6.39239 6.43532 6.45312 6.47911 6.51278 Alpha virt. eigenvalues -- 6.54319 6.55885 6.58164 6.58985 6.60183 Alpha virt. eigenvalues -- 6.64399 6.68168 6.68708 6.70829 6.72249 Alpha virt. eigenvalues -- 6.74053 6.78671 6.80675 6.80819 6.90137 Alpha virt. eigenvalues -- 6.92266 6.93305 6.96500 6.99502 7.01744 Alpha virt. eigenvalues -- 7.02728 7.03832 7.06354 7.07306 7.09699 Alpha virt. eigenvalues -- 7.11996 7.14589 7.15748 7.18083 7.23711 Alpha virt. eigenvalues -- 7.30691 7.33976 7.37021 7.42131 7.49000 Alpha virt. eigenvalues -- 7.53305 7.56825 7.65273 7.72861 7.79486 Alpha virt. eigenvalues -- 7.80199 8.00717 8.04331 8.25574 8.39827 Alpha virt. eigenvalues -- 8.44991 14.28787 15.21598 15.33079 15.81728 Alpha virt. eigenvalues -- 17.30082 17.42535 18.11342 19.05840 19.11532 Beta occ. eigenvalues -- -19.33988 -19.32632 -19.31699 -19.29358 -10.36113 Beta occ. eigenvalues -- -10.35471 -10.30782 -10.29111 -10.28006 -1.25951 Beta occ. eigenvalues -- -1.23057 -1.04301 -0.97428 -0.89550 -0.84863 Beta occ. eigenvalues -- -0.80636 -0.71023 -0.69076 -0.63214 -0.61444 Beta occ. eigenvalues -- -0.58514 -0.57458 -0.54957 -0.54434 -0.51862 Beta occ. eigenvalues -- -0.50588 -0.49362 -0.48859 -0.47568 -0.46322 Beta occ. eigenvalues -- -0.44234 -0.43685 -0.40853 -0.40025 -0.37635 Beta occ. eigenvalues -- -0.33032 Beta virt. eigenvalues -- -0.04166 0.03046 0.03550 0.03724 0.04546 Beta virt. eigenvalues -- 0.05135 0.05502 0.05842 0.06803 0.07668 Beta virt. eigenvalues -- 0.07917 0.08392 0.08935 0.09643 0.10536 Beta virt. eigenvalues -- 0.11021 0.11534 0.11918 0.12442 0.13173 Beta virt. eigenvalues -- 0.13396 0.14004 0.14165 0.14362 0.14661 Beta virt. eigenvalues -- 0.14843 0.15306 0.16117 0.16403 0.17497 Beta virt. eigenvalues -- 0.17947 0.18320 0.18889 0.19515 0.19687 Beta virt. eigenvalues -- 0.20964 0.21471 0.21591 0.22419 0.22601 Beta virt. eigenvalues -- 0.23097 0.23683 0.24227 0.24627 0.25620 Beta virt. eigenvalues -- 0.25882 0.26153 0.26532 0.27222 0.27771 Beta virt. eigenvalues -- 0.28455 0.28813 0.29233 0.30241 0.30454 Beta virt. eigenvalues -- 0.31325 0.31678 0.32286 0.32541 0.33436 Beta virt. eigenvalues -- 0.33593 0.34320 0.34954 0.35249 0.35751 Beta virt. eigenvalues -- 0.35965 0.36503 0.36991 0.37183 0.37584 Beta virt. eigenvalues -- 0.37961 0.38827 0.39208 0.39487 0.40360 Beta virt. eigenvalues -- 0.40749 0.41026 0.41618 0.42189 0.42379 Beta virt. eigenvalues -- 0.42929 0.43185 0.43729 0.44092 0.44784 Beta virt. eigenvalues -- 0.45356 0.45626 0.45968 0.46626 0.46902 Beta virt. eigenvalues -- 0.47545 0.47941 0.48337 0.49344 0.49972 Beta virt. eigenvalues -- 0.50556 0.51189 0.51307 0.52371 0.52878 Beta virt. eigenvalues -- 0.53281 0.53600 0.53689 0.54517 0.55444 Beta virt. eigenvalues -- 0.55606 0.56173 0.56720 0.57465 0.58025 Beta virt. eigenvalues -- 0.58656 0.58773 0.59624 0.60000 0.60911 Beta virt. eigenvalues -- 0.61763 0.62641 0.63134 0.63411 0.64174 Beta virt. eigenvalues -- 0.64773 0.65575 0.66316 0.66924 0.67978 Beta virt. eigenvalues -- 0.69292 0.70410 0.71285 0.72023 0.72504 Beta virt. eigenvalues -- 0.73511 0.74635 0.75729 0.76676 0.77130 Beta virt. eigenvalues -- 0.77438 0.78139 0.78556 0.79016 0.79638 Beta virt. eigenvalues -- 0.80494 0.81060 0.81856 0.82357 0.82751 Beta virt. eigenvalues -- 0.84214 0.84727 0.84843 0.85395 0.86594 Beta virt. eigenvalues -- 0.86880 0.87166 0.87917 0.88699 0.89443 Beta virt. eigenvalues -- 0.89724 0.90061 0.91527 0.91704 0.92223 Beta virt. eigenvalues -- 0.93122 0.93961 0.94504 0.95584 0.96326 Beta virt. eigenvalues -- 0.96615 0.96771 0.97425 0.98000 0.98452 Beta virt. eigenvalues -- 0.99150 0.99600 1.00517 1.01170 1.01571 Beta virt. eigenvalues -- 1.02367 1.02764 1.03827 1.04086 1.04415 Beta virt. eigenvalues -- 1.05217 1.06084 1.06950 1.08120 1.08412 Beta virt. eigenvalues -- 1.08853 1.10007 1.10270 1.11169 1.11623 Beta virt. eigenvalues -- 1.12733 1.13169 1.13801 1.14523 1.15385 Beta virt. eigenvalues -- 1.16209 1.17319 1.17397 1.17773 1.18835 Beta virt. eigenvalues -- 1.19749 1.20126 1.20703 1.21602 1.22378 Beta virt. eigenvalues -- 1.23825 1.23959 1.24711 1.25909 1.26330 Beta virt. eigenvalues -- 1.26927 1.28110 1.29130 1.29639 1.30537 Beta virt. eigenvalues -- 1.30929 1.31453 1.32036 1.33372 1.34234 Beta virt. eigenvalues -- 1.35055 1.36264 1.37059 1.37500 1.39302 Beta virt. eigenvalues -- 1.40084 1.40296 1.41548 1.42304 1.43650 Beta virt. eigenvalues -- 1.44583 1.44755 1.45886 1.46009 1.47006 Beta virt. eigenvalues -- 1.48099 1.48924 1.49605 1.49780 1.50837 Beta virt. eigenvalues -- 1.51428 1.52156 1.53514 1.53861 1.54614 Beta virt. eigenvalues -- 1.55549 1.56205 1.57154 1.57792 1.58252 Beta virt. eigenvalues -- 1.59007 1.60255 1.60510 1.61159 1.62077 Beta virt. eigenvalues -- 1.62620 1.63565 1.64173 1.64305 1.64707 Beta virt. eigenvalues -- 1.65779 1.66254 1.67618 1.67843 1.68752 Beta virt. eigenvalues -- 1.69225 1.69353 1.70410 1.71566 1.72060 Beta virt. eigenvalues -- 1.73385 1.74733 1.75199 1.75746 1.76531 Beta virt. eigenvalues -- 1.77446 1.78188 1.78306 1.79320 1.80870 Beta virt. eigenvalues -- 1.81562 1.82158 1.84388 1.85035 1.85629 Beta virt. eigenvalues -- 1.87285 1.88019 1.88251 1.88599 1.90026 Beta virt. eigenvalues -- 1.91538 1.92026 1.92362 1.93123 1.94736 Beta virt. eigenvalues -- 1.95004 1.97003 1.97787 1.99836 2.00314 Beta virt. eigenvalues -- 2.01642 2.02517 2.03620 2.04887 2.06552 Beta virt. eigenvalues -- 2.07913 2.09133 2.09440 2.10759 2.11844 Beta virt. eigenvalues -- 2.12589 2.13196 2.13599 2.14428 2.15382 Beta virt. eigenvalues -- 2.15700 2.17166 2.19029 2.21049 2.21828 Beta virt. eigenvalues -- 2.23017 2.24230 2.25065 2.26179 2.26242 Beta virt. eigenvalues -- 2.27786 2.28947 2.30119 2.31444 2.33689 Beta virt. eigenvalues -- 2.36087 2.36480 2.37001 2.38056 2.39858 Beta virt. eigenvalues -- 2.40995 2.41630 2.44058 2.44143 2.45279 Beta virt. eigenvalues -- 2.47412 2.49891 2.50698 2.51692 2.52509 Beta virt. eigenvalues -- 2.55360 2.57187 2.59128 2.60848 2.62664 Beta virt. eigenvalues -- 2.63505 2.65999 2.66811 2.67654 2.68742 Beta virt. eigenvalues -- 2.69676 2.71841 2.72726 2.73600 2.75979 Beta virt. eigenvalues -- 2.77389 2.79032 2.81911 2.83926 2.85022 Beta virt. eigenvalues -- 2.86466 2.88299 2.88557 2.90448 2.93446 Beta virt. eigenvalues -- 2.93855 2.97159 3.00140 3.02711 3.03401 Beta virt. eigenvalues -- 3.04123 3.04370 3.08910 3.10839 3.11273 Beta virt. eigenvalues -- 3.14669 3.16422 3.17408 3.19653 3.20302 Beta virt. eigenvalues -- 3.22383 3.23784 3.26633 3.28009 3.28927 Beta virt. eigenvalues -- 3.29735 3.32503 3.33331 3.35007 3.35110 Beta virt. eigenvalues -- 3.38038 3.39692 3.41287 3.44037 3.45204 Beta virt. eigenvalues -- 3.46852 3.47746 3.48996 3.49237 3.50081 Beta virt. eigenvalues -- 3.50997 3.51464 3.52390 3.53433 3.55635 Beta virt. eigenvalues -- 3.55766 3.57694 3.59004 3.60092 3.60830 Beta virt. eigenvalues -- 3.61751 3.64523 3.66488 3.66804 3.67959 Beta virt. eigenvalues -- 3.69347 3.70554 3.71783 3.72440 3.73649 Beta virt. eigenvalues -- 3.75402 3.75737 3.77051 3.77540 3.79873 Beta virt. eigenvalues -- 3.81106 3.82672 3.83254 3.84764 3.86031 Beta virt. eigenvalues -- 3.88469 3.90296 3.92094 3.92715 3.94053 Beta virt. eigenvalues -- 3.95708 3.97551 3.98891 4.00441 4.00988 Beta virt. eigenvalues -- 4.01247 4.01951 4.03702 4.04693 4.06245 Beta virt. eigenvalues -- 4.07244 4.07382 4.10331 4.10736 4.12630 Beta virt. eigenvalues -- 4.13684 4.15652 4.15813 4.16793 4.19226 Beta virt. eigenvalues -- 4.19637 4.22549 4.24097 4.24454 4.26468 Beta virt. eigenvalues -- 4.28545 4.30712 4.32917 4.33127 4.35193 Beta virt. eigenvalues -- 4.36748 4.38080 4.38521 4.39465 4.40739 Beta virt. eigenvalues -- 4.44224 4.46060 4.47396 4.48964 4.49513 Beta virt. eigenvalues -- 4.52566 4.53325 4.54350 4.55645 4.57731 Beta virt. eigenvalues -- 4.58966 4.60032 4.60616 4.61705 4.62640 Beta virt. eigenvalues -- 4.64925 4.65089 4.65856 4.68123 4.70068 Beta virt. eigenvalues -- 4.71443 4.72799 4.75295 4.76090 4.78012 Beta virt. eigenvalues -- 4.78472 4.80661 4.82842 4.85064 4.87310 Beta virt. eigenvalues -- 4.88209 4.90485 4.94210 4.95586 4.96041 Beta virt. eigenvalues -- 4.98854 4.99987 5.01937 5.02861 5.04502 Beta virt. eigenvalues -- 5.04603 5.08157 5.08623 5.09827 5.11531 Beta virt. eigenvalues -- 5.11889 5.14025 5.14970 5.17161 5.18564 Beta virt. eigenvalues -- 5.19451 5.20447 5.22323 5.24206 5.24893 Beta virt. eigenvalues -- 5.27279 5.30085 5.31636 5.32466 5.35127 Beta virt. eigenvalues -- 5.36337 5.38702 5.41837 5.44601 5.45241 Beta virt. eigenvalues -- 5.48901 5.50976 5.52016 5.52905 5.56056 Beta virt. eigenvalues -- 5.57537 5.60125 5.66367 5.67337 5.69432 Beta virt. eigenvalues -- 5.72745 5.78340 5.80689 5.83021 5.86733 Beta virt. eigenvalues -- 5.89268 5.91737 5.92658 5.96929 5.97250 Beta virt. eigenvalues -- 5.98697 6.03137 6.07179 6.09829 6.11557 Beta virt. eigenvalues -- 6.17558 6.21245 6.26600 6.30135 6.32083 Beta virt. eigenvalues -- 6.37715 6.39442 6.44007 6.45668 6.48248 Beta virt. eigenvalues -- 6.51676 6.54543 6.56275 6.58725 6.59154 Beta virt. eigenvalues -- 6.60574 6.64926 6.68660 6.69991 6.71302 Beta virt. eigenvalues -- 6.72752 6.74501 6.79103 6.81123 6.81230 Beta virt. eigenvalues -- 6.90706 6.93120 6.93722 6.96998 7.00294 Beta virt. eigenvalues -- 7.01986 7.03356 7.04533 7.07492 7.08233 Beta virt. eigenvalues -- 7.10290 7.13085 7.15434 7.16796 7.18560 Beta virt. eigenvalues -- 7.25013 7.32085 7.34711 7.38213 7.43614 Beta virt. eigenvalues -- 7.49517 7.54967 7.58830 7.65561 7.73138 Beta virt. eigenvalues -- 7.80177 7.80968 8.02381 8.06466 8.25691 Beta virt. eigenvalues -- 8.40010 8.45510 14.30162 15.21750 15.33368 Beta virt. eigenvalues -- 15.81930 17.30525 17.42682 18.11416 19.06049 Beta virt. eigenvalues -- 19.11856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.417159 0.405552 0.411463 0.459594 -0.418248 -0.060558 2 H 0.405552 0.361195 0.008373 0.002618 -0.014353 0.001839 3 H 0.411463 0.008373 0.357638 0.015995 0.009918 -0.013803 4 H 0.459594 0.002618 0.015995 0.371345 -0.080227 -0.027436 5 C -0.418248 -0.014353 0.009918 -0.080227 6.021859 0.164791 6 H -0.060558 0.001839 -0.013803 -0.027436 0.164791 0.547559 7 C -0.071972 -0.021834 -0.021093 0.000512 -0.214202 -0.066296 8 H -0.016322 0.002884 -0.001253 -0.002843 0.002314 0.001781 9 C -0.003957 0.001894 0.000980 -0.009752 0.099041 -0.001719 10 H 0.002845 0.000186 0.001182 -0.000532 0.007021 -0.002103 11 C 0.000730 -0.000825 0.002105 0.001329 -0.081477 -0.011130 12 H -0.001769 -0.000027 0.000407 -0.000245 -0.000678 0.003240 13 H -0.000890 -0.000055 -0.000030 0.000069 -0.006088 -0.001273 14 H 0.000090 -0.000043 -0.000307 0.000195 0.002591 0.002021 15 O -0.017479 -0.021845 -0.007585 0.003399 -0.243035 0.011754 16 O 0.023237 -0.003326 -0.001872 -0.012103 -0.167029 0.017757 17 H -0.008605 0.001002 -0.001198 -0.004050 0.013477 0.019209 18 H -0.011215 -0.006672 -0.014173 -0.000399 -0.092688 0.018747 19 O -0.001650 0.000304 -0.000210 0.001557 0.055900 0.047536 20 O -0.008909 -0.000613 -0.004575 -0.002156 -0.193388 -0.016347 7 8 9 10 11 12 1 C -0.071972 -0.016322 -0.003957 0.002845 0.000730 -0.001769 2 H -0.021834 0.002884 0.001894 0.000186 -0.000825 -0.000027 3 H -0.021093 -0.001253 0.000980 0.001182 0.002105 0.000407 4 H 0.000512 -0.002843 -0.009752 -0.000532 0.001329 -0.000245 5 C -0.214202 0.002314 0.099041 0.007021 -0.081477 -0.000678 6 H -0.066296 0.001781 -0.001719 -0.002103 -0.011130 0.003240 7 C 6.115975 0.265951 -0.005883 -0.106589 0.080179 -0.061739 8 H 0.265951 0.400348 0.028764 -0.001524 0.024563 0.008949 9 C -0.005883 0.028764 5.719910 0.340019 -0.236967 -0.049537 10 H -0.106589 -0.001524 0.340019 0.591883 -0.122117 0.011892 11 C 0.080179 0.024563 -0.236967 -0.122117 6.215646 0.341456 12 H -0.061739 0.008949 -0.049537 0.011892 0.341456 0.434757 13 H 0.017174 0.001563 -0.024300 -0.018243 0.459978 -0.024908 14 H 0.018447 -0.011084 0.026344 -0.011026 0.362083 -0.034086 15 O 0.108831 -0.001493 0.002565 0.000415 -0.001910 -0.011142 16 O -0.002800 -0.007828 -0.006321 -0.000461 0.007778 0.001191 17 H -0.000880 0.000256 0.002713 0.000003 -0.002240 0.003541 18 H 0.501047 -0.014653 -0.091555 -0.042448 0.015463 0.000556 19 O 0.110216 -0.003129 -0.365203 -0.052094 0.085032 0.009178 20 O 0.015826 -0.005969 0.000101 0.003545 -0.024387 0.030840 13 14 15 16 17 18 1 C -0.000890 0.000090 -0.017479 0.023237 -0.008605 -0.011215 2 H -0.000055 -0.000043 -0.021845 -0.003326 0.001002 -0.006672 3 H -0.000030 -0.000307 -0.007585 -0.001872 -0.001198 -0.014173 4 H 0.000069 0.000195 0.003399 -0.012103 -0.004050 -0.000399 5 C -0.006088 0.002591 -0.243035 -0.167029 0.013477 -0.092688 6 H -0.001273 0.002021 0.011754 0.017757 0.019209 0.018747 7 C 0.017174 0.018447 0.108831 -0.002800 -0.000880 0.501047 8 H 0.001563 -0.011084 -0.001493 -0.007828 0.000256 -0.014653 9 C -0.024300 0.026344 0.002565 -0.006321 0.002713 -0.091555 10 H -0.018243 -0.011026 0.000415 -0.000461 0.000003 -0.042448 11 C 0.459978 0.362083 -0.001910 0.007778 -0.002240 0.015463 12 H -0.024908 -0.034086 -0.011142 0.001191 0.003541 0.000556 13 H 0.366737 0.013544 -0.000286 0.000543 -0.000172 -0.001251 14 H 0.013544 0.374387 -0.002514 0.000798 -0.000152 0.004712 15 O -0.000286 -0.002514 8.911940 -0.180094 0.016224 -0.001276 16 O 0.000543 0.000798 -0.180094 8.465457 0.197477 0.001788 17 H -0.000172 -0.000152 0.016224 0.197477 0.571538 0.000450 18 H -0.001251 0.004712 -0.001276 0.001788 0.000450 0.530765 19 O -0.014025 -0.007377 0.002735 0.000074 -0.001115 0.006595 20 O 0.002116 -0.002283 0.012413 -0.000153 0.005702 0.008134 19 20 1 C -0.001650 -0.008909 2 H 0.000304 -0.000613 3 H -0.000210 -0.004575 4 H 0.001557 -0.002156 5 C 0.055900 -0.193388 6 H 0.047536 -0.016347 7 C 0.110216 0.015826 8 H -0.003129 -0.005969 9 C -0.365203 0.000101 10 H -0.052094 0.003545 11 C 0.085032 -0.024387 12 H 0.009178 0.030840 13 H -0.014025 0.002116 14 H -0.007377 -0.002283 15 O 0.002735 0.012413 16 O 0.000074 -0.000153 17 H -0.001115 0.005702 18 H 0.006595 0.008134 19 O 8.897813 -0.251804 20 O -0.251804 8.950658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001870 0.010384 -0.003453 -0.005123 0.009002 0.010427 2 H 0.010384 0.009424 0.000665 -0.001297 -0.004753 -0.000471 3 H -0.003453 0.000665 0.000990 0.001169 -0.001210 0.000957 4 H -0.005123 -0.001297 0.001169 0.002685 0.003270 0.001187 5 C 0.009002 -0.004753 -0.001210 0.003270 0.730893 -0.004452 6 H 0.010427 -0.000471 0.000957 0.001187 -0.004452 -0.097185 7 C 0.012991 0.001465 0.000683 0.000384 -0.067844 0.002086 8 H 0.003767 0.000196 -0.000151 0.000210 0.000695 -0.002722 9 C 0.001891 -0.000359 -0.000130 0.000588 0.014757 -0.005398 10 H -0.000110 -0.000053 -0.000043 0.000057 -0.008205 0.001751 11 C 0.000444 -0.000051 0.000060 0.000146 -0.012541 -0.000320 12 H 0.000251 -0.000009 -0.000018 0.000047 0.002698 -0.000757 13 H -0.000044 -0.000007 -0.000006 0.000008 0.000040 -0.000147 14 H -0.000111 -0.000005 0.000029 -0.000014 0.000743 -0.000677 15 O -0.003863 0.000778 -0.000120 -0.001316 -0.055371 0.008505 16 O -0.000170 -0.000405 0.000210 0.000877 -0.009157 0.000992 17 H 0.000222 -0.000026 -0.000009 0.000100 0.002859 -0.000409 18 H -0.000179 -0.000108 0.000382 -0.000129 -0.011077 0.002198 19 O -0.000053 0.000009 -0.000174 -0.000199 0.037204 -0.000905 20 O -0.002605 0.000275 0.001089 -0.000720 -0.135624 -0.028261 7 8 9 10 11 12 1 C 0.012991 0.003767 0.001891 -0.000110 0.000444 0.000251 2 H 0.001465 0.000196 -0.000359 -0.000053 -0.000051 -0.000009 3 H 0.000683 -0.000151 -0.000130 -0.000043 0.000060 -0.000018 4 H 0.000384 0.000210 0.000588 0.000057 0.000146 0.000047 5 C -0.067844 0.000695 0.014757 -0.008205 -0.012541 0.002698 6 H 0.002086 -0.002722 -0.005398 0.001751 -0.000320 -0.000757 7 C 0.014437 0.010703 -0.008853 0.000481 0.003084 -0.000231 8 H 0.010703 0.012136 0.000357 -0.002001 -0.002666 -0.000019 9 C -0.008853 0.000357 0.033554 -0.005817 0.004017 0.002021 10 H 0.000481 -0.002001 -0.005817 0.002286 0.000586 0.000018 11 C 0.003084 -0.002666 0.004017 0.000586 0.002476 -0.000405 12 H -0.000231 -0.000019 0.002021 0.000018 -0.000405 -0.000217 13 H 0.000385 -0.000069 0.001604 -0.000060 -0.000375 -0.000841 14 H 0.000765 0.000543 -0.000977 -0.001019 -0.001337 0.000341 15 O 0.012247 -0.000477 -0.004278 0.000793 0.003796 -0.001167 16 O -0.002653 -0.000153 0.000382 0.000102 0.000502 -0.000135 17 H 0.000477 -0.000019 0.000152 -0.000019 -0.000065 -0.000057 18 H 0.001926 -0.002986 -0.003701 0.002674 0.000627 -0.000049 19 O -0.007605 0.001381 -0.006892 0.001362 -0.004432 0.000694 20 O 0.017128 -0.002012 -0.001119 0.002656 0.005432 -0.003232 13 14 15 16 17 18 1 C -0.000044 -0.000111 -0.003863 -0.000170 0.000222 -0.000179 2 H -0.000007 -0.000005 0.000778 -0.000405 -0.000026 -0.000108 3 H -0.000006 0.000029 -0.000120 0.000210 -0.000009 0.000382 4 H 0.000008 -0.000014 -0.001316 0.000877 0.000100 -0.000129 5 C 0.000040 0.000743 -0.055371 -0.009157 0.002859 -0.011077 6 H -0.000147 -0.000677 0.008505 0.000992 -0.000409 0.002198 7 C 0.000385 0.000765 0.012247 -0.002653 0.000477 0.001926 8 H -0.000069 0.000543 -0.000477 -0.000153 -0.000019 -0.002986 9 C 0.001604 -0.000977 -0.004278 0.000382 0.000152 -0.003701 10 H -0.000060 -0.001019 0.000793 0.000102 -0.000019 0.002674 11 C -0.000375 -0.001337 0.003796 0.000502 -0.000065 0.000627 12 H -0.000841 0.000341 -0.001167 -0.000135 -0.000057 -0.000049 13 H 0.000609 0.000337 0.000031 0.000030 -0.000026 -0.000023 14 H 0.000337 0.000824 -0.000331 -0.000060 0.000039 -0.000096 15 O 0.000031 -0.000331 0.098057 -0.005951 -0.000092 0.001872 16 O 0.000030 -0.000060 -0.005951 0.012892 -0.000147 -0.000071 17 H -0.000026 0.000039 -0.000092 -0.000147 0.000831 -0.000012 18 H -0.000023 -0.000096 0.001872 -0.000071 -0.000012 0.001725 19 O -0.001973 -0.000061 -0.001837 -0.000583 0.000261 -0.003776 20 O 0.000556 0.000575 0.010931 0.001507 -0.001044 0.005082 19 20 1 C -0.000053 -0.002605 2 H 0.000009 0.000275 3 H -0.000174 0.001089 4 H -0.000199 -0.000720 5 C 0.037204 -0.135624 6 H -0.000905 -0.028261 7 C -0.007605 0.017128 8 H 0.001381 -0.002012 9 C -0.006892 -0.001119 10 H 0.001362 0.002656 11 C -0.004432 0.005432 12 H 0.000694 -0.003232 13 H -0.001973 0.000556 14 H -0.000061 0.000575 15 O -0.001837 0.010931 16 O -0.000583 0.001507 17 H 0.000261 -0.001044 18 H -0.003776 0.005082 19 O 0.106288 -0.049567 20 O -0.049567 0.596494 Mulliken charges and spin densities: 1 2 1 C -1.099096 0.035536 2 H 0.283746 0.015653 3 H 0.258039 0.000920 4 H 0.283133 0.001930 5 C 1.134500 0.491927 6 H 0.364431 -0.113599 7 C -0.660868 -0.007944 8 H 0.328726 0.016712 9 C 0.572865 0.021799 10 H 0.398147 -0.004563 11 C -1.115288 -0.001023 12 H 0.338124 -0.001072 13 H 0.229799 0.000025 14 H 0.263661 -0.000493 15 O -0.581616 0.062207 16 O -0.334113 -0.001989 17 H 0.186820 0.003014 18 H 0.188073 -0.005723 19 O -0.520332 0.069141 20 O -0.518750 0.417540 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.274178 0.054040 5 C 1.134500 0.491927 7 C -0.144069 0.003045 9 C 0.971012 0.017236 11 C -0.283704 -0.002562 15 O -0.581616 0.062207 16 O -0.147293 0.001025 19 O -0.520332 0.069141 20 O -0.154319 0.303941 APT charges: 1 1 C -0.056437 2 H -0.031526 3 H 0.020962 4 H 0.033364 5 C 0.710931 6 H -0.226037 7 C -0.112814 8 H 0.032776 9 C 0.445272 10 H -0.024238 11 C -0.012303 12 H 0.014827 13 H -0.001634 14 H 0.002912 15 O -0.410861 16 O -0.244263 17 H 0.237132 18 H -0.012752 19 O -0.453802 20 O 0.088492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033637 5 C 0.710931 7 C -0.092790 9 C 0.421035 11 C 0.003801 15 O -0.410861 16 O -0.007131 19 O -0.453802 20 O -0.137545 Electronic spatial extent (au): = 1253.0299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0231 Y= -0.1979 Z= -1.9939 Tot= 2.0038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9587 YY= -52.2607 ZZ= -56.1930 XY= 3.2696 XZ= -6.2437 YZ= 4.7069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8213 YY= 2.8767 ZZ= -1.0555 XY= 3.2696 XZ= -6.2437 YZ= 4.7069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1283 YYY= 8.3953 ZZZ= 0.1763 XYY= -4.4005 XXY= -2.1620 XXZ= -1.2486 XZZ= -7.2681 YZZ= 6.0385 YYZ= 7.2380 XYZ= -2.2643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9840 YYYY= -378.0577 ZZZZ= -294.9808 XXXY= 1.9986 XXXZ= -5.7644 YYYX= -26.4363 YYYZ= 13.7726 ZZZX= -5.6163 ZZZY= 5.1002 XXYY= -216.4704 XXZZ= -193.3654 YYZZ= -107.8822 XXYZ= 12.7317 YYXZ= -10.4214 ZZXY= -9.6873 N-N= 5.176851169435D+02 E-N=-2.202381311683D+03 KE= 4.949924023666D+02 Exact polarizability: 107.860 1.148 80.227 3.543 3.527 82.138 Approx polarizability: 103.651 -4.915 85.347 2.859 4.150 96.876 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01425 16.02376 5.71768 5.34495 2 H(1) 0.01305 58.31633 20.80871 19.45223 3 H(1) 0.00077 3.44009 1.22751 1.14749 4 H(1) 0.00149 6.64242 2.37018 2.21567 5 C(13) 0.09054 101.78443 36.31921 33.95163 6 H(1) -0.01794 -80.17406 -28.60810 -26.74319 7 C(13) 0.00534 6.00832 2.14392 2.00416 8 H(1) 0.01161 51.91509 18.52460 17.31701 9 C(13) -0.00098 -1.10026 -0.39260 -0.36701 10 H(1) -0.00069 -3.06333 -1.09307 -1.02182 11 C(13) 0.00076 0.84944 0.30310 0.28334 12 H(1) -0.00006 -0.28848 -0.10294 -0.09623 13 H(1) 0.00045 2.01581 0.71929 0.67240 14 H(1) -0.00015 -0.68745 -0.24530 -0.22931 15 O(17) 0.01231 -7.46471 -2.66359 -2.48996 16 O(17) 0.02330 -14.12491 -5.04012 -4.71156 17 H(1) 0.00094 4.21286 1.50325 1.40526 18 H(1) 0.00005 0.22128 0.07896 0.07381 19 O(17) 0.02024 -12.26781 -4.37746 -4.09210 20 O(17) 0.04280 -25.94313 -9.25715 -8.65370 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016290 0.005492 -0.021783 2 Atom 0.000376 -0.001677 0.001301 3 Atom -0.005012 0.011381 -0.006369 4 Atom 0.010564 -0.006118 -0.004445 5 Atom -0.159354 -0.299170 0.458524 6 Atom 0.042547 -0.109088 0.066542 7 Atom -0.006499 -0.013922 0.020421 8 Atom -0.003311 -0.003231 0.006542 9 Atom 0.019215 -0.026791 0.007576 10 Atom 0.003201 -0.004956 0.001755 11 Atom -0.001590 0.003667 -0.002078 12 Atom -0.001974 0.004343 -0.002370 13 Atom 0.001631 -0.000053 -0.001578 14 Atom -0.000152 -0.000373 0.000525 15 Atom 0.190857 -0.218710 0.027853 16 Atom -0.021854 0.003738 0.018115 17 Atom -0.001224 0.003314 -0.002090 18 Atom -0.002461 0.000328 0.002133 19 Atom 0.235009 -0.120350 -0.114660 20 Atom 0.679366 -0.702997 0.023631 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.035027 0.011445 0.009742 2 Atom 0.006069 0.004441 0.001871 3 Atom 0.006481 0.000956 -0.002305 4 Atom 0.005872 -0.005002 -0.001501 5 Atom 0.046041 0.332895 0.111748 6 Atom 0.021775 0.153551 0.024669 7 Atom 0.002806 0.006384 0.011590 8 Atom -0.000348 -0.004448 -0.001305 9 Atom 0.007305 0.023771 0.005688 10 Atom -0.002224 -0.005231 0.001970 11 Atom 0.006394 -0.003015 -0.004925 12 Atom 0.004201 -0.000432 -0.004440 13 Atom 0.003608 -0.001735 -0.002083 14 Atom 0.002342 -0.001836 -0.002454 15 Atom 0.000622 0.294079 0.001834 16 Atom -0.006130 -0.006596 0.017405 17 Atom -0.005838 -0.001518 0.004058 18 Atom -0.004427 -0.002807 0.006940 19 Atom 0.253763 0.219884 0.077911 20 Atom 0.623979 1.266677 0.492460 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0250 -3.349 -1.195 -1.117 -0.2420 -0.0318 0.9697 1 C(13) Bbb -0.0245 -3.293 -1.175 -1.099 -0.6242 0.7703 -0.1305 Bcc 0.0495 6.643 2.370 2.216 0.7428 0.6369 0.2063 Baa -0.0071 -3.795 -1.354 -1.266 -0.6874 0.6958 0.2081 2 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 -0.2749 -0.5145 0.8122 Bcc 0.0085 4.535 1.618 1.513 0.6722 0.5011 0.5450 Baa -0.0086 -4.586 -1.636 -1.530 0.7188 -0.3053 -0.6247 3 H(1) Bbb -0.0052 -2.781 -0.992 -0.927 0.6172 -0.1334 0.7754 Bcc 0.0138 7.366 2.629 2.457 0.3200 0.9429 -0.0926 Baa -0.0080 -4.258 -1.519 -1.420 -0.3105 0.9499 -0.0362 4 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.2495 0.1182 0.9611 Bcc 0.0139 7.421 2.648 2.475 0.9172 0.2894 -0.2737 Baa -0.3156 -42.352 -15.112 -14.127 0.1487 0.9677 -0.2036 5 C(13) Bbb -0.3040 -40.798 -14.558 -13.609 0.9061 -0.2158 -0.3639 Bcc 0.6196 83.150 29.670 27.736 0.3961 0.1304 0.9089 Baa -0.1125 -60.027 -21.419 -20.023 -0.0263 0.9931 -0.1143 6 H(1) Bbb -0.0994 -53.051 -18.930 -17.696 0.7371 -0.0580 -0.6733 Bcc 0.2119 113.078 40.349 37.719 0.6753 0.1019 0.7305 Baa -0.0175 -2.353 -0.840 -0.785 -0.0823 0.9569 -0.2784 7 C(13) Bbb -0.0079 -1.064 -0.380 -0.355 0.9738 0.0179 -0.2266 Bcc 0.0255 3.417 1.219 1.140 0.2118 0.2897 0.9334 Baa -0.0053 -2.846 -1.016 -0.949 0.8576 0.3660 0.3614 8 H(1) Bbb -0.0030 -1.613 -0.575 -0.538 -0.3749 0.9258 -0.0480 Bcc 0.0084 4.459 1.591 1.487 -0.3522 -0.0943 0.9312 Baa -0.0281 -3.769 -1.345 -1.257 -0.1106 0.9903 -0.0842 9 C(13) Bbb -0.0111 -1.487 -0.530 -0.496 -0.6170 -0.0020 0.7869 Bcc 0.0392 5.256 1.875 1.753 0.7791 0.1390 0.6113 Baa -0.0056 -2.997 -1.069 -1.000 0.1578 0.9762 -0.1490 10 H(1) Bbb -0.0028 -1.495 -0.533 -0.499 0.6587 0.0083 0.7524 Bcc 0.0084 4.492 1.603 1.498 0.7357 -0.2169 -0.6417 Baa -0.0059 -0.793 -0.283 -0.265 0.7801 -0.6042 -0.1625 11 C(13) Bbb -0.0047 -0.626 -0.224 -0.209 0.3739 0.2421 0.8953 Bcc 0.0106 1.420 0.507 0.474 0.5016 0.7592 -0.4148 Baa -0.0055 -2.959 -1.056 -0.987 -0.5372 0.5247 0.6604 12 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 0.7581 -0.0427 0.6507 Bcc 0.0081 4.336 1.547 1.446 0.3696 0.8502 -0.3748 Baa -0.0033 -1.757 -0.627 -0.586 -0.3566 0.7527 0.5534 13 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.5974 -0.2717 0.7545 Bcc 0.0055 2.932 1.046 0.978 0.7183 0.5996 -0.3528 Baa -0.0028 -1.487 -0.531 -0.496 -0.4903 0.8080 0.3268 14 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.6845 0.1248 0.7182 Bcc 0.0044 2.368 0.845 0.790 -0.5395 -0.5759 0.6143 Baa -0.2188 15.830 5.648 5.280 0.0265 0.9989 -0.0390 15 O(17) Bbb -0.1958 14.165 5.054 4.725 -0.6048 0.0471 0.7950 Bcc 0.4145 -29.995 -10.703 -10.005 0.7959 0.0025 0.6054 Baa -0.0235 1.698 0.606 0.566 0.9823 0.1661 0.0863 16 O(17) Bbb -0.0078 0.563 0.201 0.188 -0.0879 0.8162 -0.5710 Bcc 0.0312 -2.261 -0.807 -0.754 -0.1653 0.5534 0.8164 Baa -0.0057 -3.040 -1.085 -1.014 0.6665 0.6189 -0.4156 17 H(1) Bbb -0.0032 -1.722 -0.614 -0.574 0.5483 -0.0291 0.8358 Bcc 0.0089 4.763 1.699 1.589 -0.5052 0.7849 0.3587 Baa -0.0066 -3.544 -1.265 -1.182 0.5031 0.7489 -0.4313 18 H(1) Bbb -0.0036 -1.921 -0.685 -0.641 0.7803 -0.1792 0.5991 Bcc 0.0102 5.465 1.950 1.823 -0.3714 0.6380 0.6746 Baa -0.2677 19.370 6.912 6.461 -0.5487 0.7226 0.4205 19 O(17) Bbb -0.1925 13.929 4.970 4.646 -0.0963 -0.5542 0.8268 Bcc 0.4602 -33.299 -11.882 -11.107 0.8305 0.4132 0.3737 Baa -0.9603 69.490 24.796 23.179 -0.4525 -0.4142 0.7898 20 O(17) Bbb -0.9421 68.168 24.324 22.738 -0.4732 0.8622 0.1810 Bcc 1.9024 -137.658 -49.120 -45.918 0.7559 0.2918 0.5861 --------------------------------------------------------------------------------- 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 ----1842.2528 -7.5420 -5.8688 -0.0003 0.0004 0.0011 Low frequencies --- 7.5362 70.2304 108.7472 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.6342372 61.8611295 13.0443961 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 -- -1842.2527 70.2197 108.7244 Red. masses -- 1.1202 4.3479 3.4407 Frc consts -- 2.2399 0.0126 0.0240 IR Inten -- 1177.8214 5.9815 2.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.11 -0.02 -0.19 0.05 -0.05 -0.06 2 1 0.01 0.01 0.00 -0.03 0.06 -0.24 0.08 -0.05 -0.07 3 1 0.00 0.00 0.00 -0.23 -0.08 -0.19 0.11 -0.03 -0.08 4 1 -0.01 0.00 0.00 -0.15 0.02 -0.25 0.03 -0.12 -0.06 5 6 -0.03 0.00 -0.06 -0.02 -0.10 -0.05 -0.01 0.02 -0.03 6 1 0.73 0.12 0.67 -0.08 -0.14 -0.01 -0.05 0.07 -0.03 7 6 0.00 0.00 0.00 0.02 -0.12 0.02 0.00 0.09 -0.05 8 1 -0.01 0.00 0.00 0.03 -0.23 -0.03 0.04 0.22 0.01 9 6 0.00 0.00 0.01 -0.03 0.03 0.02 0.03 -0.07 0.01 10 1 -0.01 0.00 -0.01 0.02 0.04 0.09 -0.01 -0.20 0.09 11 6 0.00 0.00 0.00 -0.11 0.04 -0.09 0.23 -0.11 -0.08 12 1 0.00 0.00 0.00 -0.10 0.03 -0.07 0.17 0.04 -0.35 13 1 0.00 0.00 0.00 -0.09 0.12 -0.17 0.13 -0.16 0.14 14 1 0.00 0.01 0.00 -0.20 -0.02 -0.12 0.54 -0.23 -0.09 15 8 0.01 -0.01 0.01 0.08 -0.05 0.03 -0.09 0.01 0.04 16 8 0.00 0.00 0.00 0.26 0.02 0.17 -0.04 -0.10 0.15 17 1 0.00 0.00 0.00 0.42 -0.19 0.20 -0.01 -0.11 0.14 18 1 0.00 0.00 0.01 0.09 -0.13 0.14 -0.06 0.11 -0.20 19 8 0.02 -0.01 -0.02 -0.02 0.14 0.07 -0.10 0.02 0.05 20 8 -0.05 0.00 -0.01 -0.13 0.06 -0.01 -0.06 0.18 -0.05 4 5 6 A A A Frequencies -- 125.6176 201.0957 207.2084 Red. masses -- 3.6137 1.0732 1.1145 Frc consts -- 0.0336 0.0256 0.0282 IR Inten -- 8.6259 0.1072 0.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 -0.15 0.02 -0.02 -0.03 0.01 -0.01 0.03 2 1 -0.11 0.34 -0.20 0.34 -0.35 -0.11 -0.27 0.23 0.11 3 1 -0.22 -0.04 -0.33 -0.04 0.11 0.38 0.09 -0.10 -0.31 4 1 -0.11 0.02 -0.11 -0.21 0.13 -0.36 0.20 -0.16 0.31 5 6 0.00 -0.01 0.07 -0.01 0.01 0.00 0.00 -0.01 -0.02 6 1 0.03 -0.11 0.09 -0.01 0.02 0.01 -0.02 0.00 -0.02 7 6 0.00 -0.05 0.08 -0.01 0.01 0.01 0.00 0.02 -0.02 8 1 -0.03 -0.12 0.05 -0.01 0.00 0.01 0.02 0.04 -0.01 9 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.01 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 11 6 0.05 -0.03 -0.12 0.04 -0.01 -0.01 0.05 -0.01 0.01 12 1 0.14 0.00 0.00 0.22 -0.02 0.31 0.26 -0.03 0.40 13 1 0.15 -0.03 -0.31 0.22 -0.07 -0.31 0.26 -0.09 -0.35 14 1 -0.13 -0.08 -0.15 -0.31 0.06 -0.01 -0.37 0.09 0.01 15 8 0.13 0.06 0.18 -0.03 0.01 0.00 -0.01 -0.01 -0.02 16 8 -0.19 -0.09 -0.08 -0.01 0.01 0.02 0.02 -0.01 0.01 17 1 -0.41 -0.11 0.14 0.00 0.00 0.01 0.02 0.06 -0.06 18 1 -0.02 -0.06 0.15 -0.02 0.01 0.02 0.01 0.02 -0.05 19 8 0.09 0.06 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 20 8 0.05 0.01 0.02 0.00 0.00 0.00 -0.04 0.02 0.00 7 8 9 A A A Frequencies -- 265.5185 273.9741 287.6878 Red. masses -- 1.2447 4.7431 3.3253 Frc consts -- 0.0517 0.2098 0.1622 IR Inten -- 75.4508 2.5675 17.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.07 -0.04 0.09 0.00 0.16 0.09 0.03 2 1 0.02 0.08 -0.11 0.03 0.03 -0.02 0.14 -0.04 0.06 3 1 -0.06 -0.04 -0.12 -0.15 0.08 0.11 0.25 0.16 0.09 4 1 -0.05 -0.05 -0.08 -0.06 0.22 -0.10 0.16 0.08 0.04 5 6 -0.01 -0.01 0.03 0.05 -0.01 -0.02 0.10 0.12 -0.07 6 1 0.02 0.02 0.04 0.06 0.10 0.00 -0.03 0.08 -0.07 7 6 0.00 0.00 0.03 0.00 -0.08 -0.05 0.06 0.00 -0.06 8 1 -0.01 -0.02 0.02 -0.01 -0.11 -0.07 0.15 0.00 -0.07 9 6 0.01 0.00 0.01 -0.01 -0.07 -0.04 0.01 -0.07 0.03 10 1 0.00 0.00 -0.02 0.03 0.02 -0.07 0.07 -0.06 0.13 11 6 0.01 0.00 0.00 -0.13 -0.04 0.24 -0.17 -0.05 -0.14 12 1 -0.01 0.00 -0.03 -0.13 -0.23 0.45 -0.22 -0.11 -0.15 13 1 -0.01 0.00 0.04 -0.12 -0.09 0.23 -0.16 0.18 -0.27 14 1 0.05 -0.01 0.01 -0.24 0.22 0.31 -0.33 -0.19 -0.19 15 8 -0.06 -0.03 -0.01 0.10 0.01 0.03 0.07 0.13 0.02 16 8 0.01 0.00 0.05 0.01 -0.14 0.02 -0.01 -0.12 0.06 17 1 -0.09 0.79 -0.53 -0.10 0.08 -0.06 -0.18 0.36 -0.19 18 1 0.00 -0.01 0.05 -0.02 -0.09 -0.01 -0.04 -0.01 -0.04 19 8 0.04 0.00 0.00 -0.08 -0.09 -0.05 -0.07 -0.04 0.06 20 8 0.04 0.00 0.00 0.11 0.30 -0.14 -0.09 -0.06 0.06 10 11 12 A A A Frequencies -- 300.2738 307.9365 389.8805 Red. masses -- 3.1624 3.5021 1.8614 Frc consts -- 0.1680 0.1957 0.1667 IR Inten -- 5.1623 15.6073 0.9735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.18 0.12 -0.01 -0.09 0.09 -0.08 0.04 0.01 2 1 -0.22 0.03 0.18 0.02 -0.26 0.11 -0.05 0.09 -0.02 3 1 -0.34 0.18 0.35 0.00 -0.03 0.26 -0.26 -0.02 0.07 4 1 -0.07 0.52 0.06 -0.02 0.01 0.03 -0.08 0.20 -0.06 5 6 0.00 0.00 -0.09 0.02 -0.11 0.04 0.02 -0.06 0.03 6 1 -0.04 -0.03 -0.13 -0.11 -0.18 0.01 0.06 -0.01 0.07 7 6 0.05 -0.04 -0.02 -0.04 0.04 -0.07 -0.01 0.14 -0.07 8 1 0.09 -0.16 -0.08 -0.16 0.17 0.00 -0.02 0.58 0.15 9 6 0.04 0.06 0.00 -0.06 0.07 -0.05 0.01 -0.03 0.04 10 1 0.05 0.05 0.01 -0.05 0.05 -0.01 0.01 -0.04 0.05 11 6 0.12 0.05 0.02 0.08 0.06 0.00 -0.06 -0.02 -0.04 12 1 0.14 0.10 -0.01 0.11 0.14 -0.04 -0.08 -0.05 -0.04 13 1 0.11 -0.03 0.07 0.07 -0.08 0.07 -0.05 0.10 -0.12 14 1 0.20 0.07 0.03 0.20 0.08 0.01 -0.15 -0.10 -0.07 15 8 -0.04 -0.01 -0.08 0.23 -0.03 0.15 0.00 -0.09 -0.02 16 8 0.01 -0.20 0.05 0.04 0.00 -0.07 0.04 -0.03 -0.04 17 1 -0.03 0.03 -0.11 -0.19 0.53 -0.31 0.06 -0.05 -0.04 18 1 0.11 -0.05 0.12 0.04 0.07 -0.22 -0.06 0.21 -0.55 19 8 0.05 0.06 0.00 -0.12 0.04 -0.06 0.02 -0.01 0.05 20 8 -0.07 -0.09 -0.02 -0.13 -0.02 -0.03 0.06 0.02 0.07 13 14 15 A A A Frequencies -- 430.8801 483.7577 564.3998 Red. masses -- 4.3850 4.1626 4.3524 Frc consts -- 0.4797 0.5739 0.8169 IR Inten -- 3.7489 10.5018 3.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.05 -0.05 0.00 0.03 -0.11 -0.13 0.01 2 1 0.18 0.26 -0.15 -0.12 0.05 0.05 -0.16 -0.38 0.08 3 1 -0.03 -0.01 -0.17 -0.22 -0.06 0.07 0.25 0.04 0.03 4 1 -0.04 -0.02 -0.11 0.01 0.18 0.02 -0.12 -0.37 0.11 5 6 0.06 0.04 0.12 0.03 -0.07 0.02 -0.19 0.07 -0.06 6 1 0.05 0.21 0.26 -0.03 -0.07 -0.01 -0.06 0.02 -0.08 7 6 -0.05 0.00 0.08 0.19 0.03 0.07 -0.10 0.11 0.17 8 1 -0.22 -0.21 0.00 0.18 -0.05 0.03 0.05 0.17 0.18 9 6 -0.11 0.12 -0.02 0.19 0.06 0.09 -0.03 0.03 0.15 10 1 -0.12 0.12 -0.02 0.24 0.12 0.10 -0.14 0.06 -0.06 11 6 0.07 0.12 -0.08 0.01 0.13 -0.08 -0.01 0.06 -0.01 12 1 0.18 0.32 -0.12 -0.07 0.09 -0.16 0.03 0.22 -0.15 13 1 0.13 0.00 -0.14 0.03 0.47 -0.28 0.04 0.17 -0.15 14 1 0.10 -0.02 -0.11 -0.19 -0.15 -0.18 -0.04 -0.24 -0.11 15 8 0.01 -0.06 -0.09 -0.06 -0.07 0.07 0.11 0.14 -0.08 16 8 0.08 -0.13 -0.03 -0.07 0.11 0.02 0.10 -0.14 -0.03 17 1 0.11 -0.17 -0.02 -0.02 0.03 0.05 -0.01 0.01 -0.06 18 1 0.06 -0.03 0.30 0.28 0.02 0.13 -0.08 0.13 0.09 19 8 -0.22 -0.13 -0.10 -0.12 -0.22 -0.02 0.08 -0.11 0.05 20 8 0.10 0.02 0.19 -0.03 0.03 -0.16 0.06 0.01 -0.13 16 17 18 A A A Frequencies -- 590.7347 721.0071 808.7878 Red. masses -- 4.5947 2.8917 3.2224 Frc consts -- 0.9447 0.8857 1.2419 IR Inten -- 5.3320 0.0448 0.8701 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 0.02 -0.13 -0.11 0.02 0.00 -0.02 -0.03 2 1 0.34 0.38 -0.13 -0.10 -0.15 0.02 -0.24 -0.13 0.10 3 1 0.02 0.03 -0.12 -0.02 -0.07 -0.01 -0.07 0.00 0.11 4 1 -0.03 0.01 -0.10 -0.18 -0.24 0.03 0.18 0.22 0.07 5 6 0.07 0.07 0.25 -0.06 0.04 0.05 0.01 -0.02 -0.09 6 1 -0.10 -0.07 0.08 -0.04 0.11 0.13 -0.04 -0.06 0.01 7 6 -0.04 0.10 0.22 0.07 0.06 0.05 0.14 0.18 0.14 8 1 -0.25 0.25 0.33 -0.07 -0.01 0.03 0.31 -0.06 0.00 9 6 0.04 -0.04 -0.05 0.22 -0.04 -0.15 -0.10 0.06 0.05 10 1 -0.04 -0.10 -0.12 0.20 -0.22 0.02 -0.17 0.03 -0.04 11 6 -0.03 -0.06 0.01 0.03 -0.03 -0.03 -0.07 -0.22 0.03 12 1 -0.11 -0.20 0.04 -0.25 -0.53 0.11 -0.01 -0.10 -0.02 13 1 -0.08 -0.01 0.08 -0.14 0.24 0.15 -0.03 -0.32 -0.01 14 1 -0.04 0.05 0.05 -0.10 0.33 0.07 -0.03 -0.35 -0.01 15 8 -0.01 -0.09 -0.05 0.02 0.08 -0.04 0.01 -0.04 0.03 16 8 0.07 -0.07 -0.04 0.03 -0.04 0.00 0.00 0.01 -0.01 17 1 0.09 -0.12 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 18 1 -0.14 0.13 0.03 0.03 0.05 0.09 0.29 0.15 0.38 19 8 0.03 0.04 -0.03 -0.08 0.05 -0.06 -0.06 0.09 -0.14 20 8 -0.18 -0.06 -0.22 -0.01 0.00 0.11 0.05 -0.01 0.01 19 20 21 A A A Frequencies -- 858.4165 904.6645 931.8944 Red. masses -- 2.3012 1.9189 3.0441 Frc consts -- 0.9991 0.9253 1.5576 IR Inten -- 12.0273 1.3785 10.3062 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 0.06 0.05 -0.08 0.04 0.10 -0.04 2 1 -0.10 -0.08 0.05 -0.27 -0.21 0.12 0.01 -0.13 0.02 3 1 0.11 0.12 0.06 0.12 0.15 0.13 0.32 0.25 0.00 4 1 0.16 0.14 0.05 0.32 0.28 0.10 0.05 -0.06 0.06 5 6 -0.05 0.03 -0.07 -0.02 -0.07 -0.09 -0.08 -0.01 -0.04 6 1 -0.03 -0.12 -0.09 -0.06 -0.07 0.00 0.03 -0.01 0.03 7 6 -0.13 0.15 -0.05 0.00 -0.05 0.17 -0.11 -0.11 0.01 8 1 -0.12 -0.39 -0.31 0.03 0.29 0.33 -0.10 0.12 0.13 9 6 0.05 -0.01 -0.04 -0.02 -0.04 -0.07 0.10 -0.03 0.17 10 1 -0.10 -0.18 -0.08 -0.11 -0.12 -0.12 0.13 -0.14 0.35 11 6 0.04 0.01 -0.01 0.01 0.08 -0.07 0.07 0.00 0.07 12 1 -0.14 -0.24 -0.01 0.01 -0.07 0.11 -0.12 -0.11 -0.09 13 1 -0.06 0.28 0.04 -0.05 -0.08 0.12 0.03 0.47 -0.07 14 1 -0.09 0.10 0.01 0.09 0.44 0.04 -0.17 -0.27 -0.02 15 8 -0.01 -0.12 0.10 0.01 -0.01 0.00 -0.01 -0.05 0.04 16 8 0.05 -0.01 -0.06 -0.02 0.02 0.02 0.01 0.00 -0.02 17 1 0.04 -0.01 -0.05 0.00 0.01 0.00 0.01 0.00 -0.02 18 1 -0.13 0.07 0.51 -0.08 0.01 -0.23 -0.16 -0.08 -0.21 19 8 0.03 -0.05 0.08 -0.02 -0.03 0.02 -0.11 0.14 -0.13 20 8 -0.01 0.02 0.03 0.01 0.01 0.03 0.09 -0.06 -0.03 22 23 24 A A A Frequencies -- 966.9254 1008.3987 1018.1795 Red. masses -- 1.9806 3.6645 2.4035 Frc consts -- 1.0910 2.1955 1.4681 IR Inten -- 13.4881 4.6934 2.7676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.01 0.04 -0.11 0.03 0.02 0.00 -0.06 2 1 0.12 -0.17 -0.03 -0.01 0.24 -0.02 -0.19 -0.13 0.07 3 1 0.47 0.32 -0.08 -0.46 -0.33 0.01 0.03 0.06 0.09 4 1 -0.22 -0.42 0.07 0.04 0.23 -0.11 0.18 0.15 0.07 5 6 -0.09 0.08 0.02 0.04 0.03 -0.03 0.00 -0.04 0.01 6 1 -0.07 0.00 -0.02 0.09 0.10 -0.02 -0.11 -0.02 0.00 7 6 0.12 -0.03 -0.02 0.01 -0.02 0.02 -0.02 -0.06 0.02 8 1 0.33 0.08 0.01 0.35 0.04 0.00 -0.44 0.06 0.13 9 6 -0.01 -0.01 -0.03 -0.04 -0.08 0.06 0.09 0.07 -0.07 10 1 0.09 0.13 -0.01 -0.05 -0.19 0.17 0.19 0.35 -0.21 11 6 -0.04 0.00 -0.03 0.00 0.07 -0.05 -0.02 -0.06 0.08 12 1 0.10 0.13 0.06 0.04 0.02 0.09 0.02 0.15 -0.13 13 1 0.00 -0.29 0.03 -0.03 -0.06 0.08 0.09 0.00 -0.16 14 1 0.12 0.12 0.01 0.06 0.32 0.03 -0.03 -0.48 -0.05 15 8 -0.05 -0.09 0.10 -0.19 0.12 0.17 -0.10 0.08 0.07 16 8 0.05 -0.02 -0.06 0.17 -0.06 -0.16 0.07 -0.03 -0.07 17 1 0.03 -0.01 -0.04 -0.10 0.03 0.00 -0.05 0.02 0.00 18 1 0.07 -0.02 -0.13 -0.16 -0.03 0.01 0.07 -0.03 -0.15 19 8 0.01 -0.02 0.00 -0.05 0.04 0.00 0.08 -0.05 -0.06 20 8 -0.01 0.01 0.02 0.05 -0.04 -0.05 -0.09 0.07 0.09 25 26 27 A A A Frequencies -- 1056.2615 1084.9051 1117.4276 Red. masses -- 2.5559 1.8040 2.0120 Frc consts -- 1.6801 1.2511 1.4802 IR Inten -- 25.3642 4.7407 6.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.07 -0.02 -0.07 -0.06 -0.06 0.00 -0.09 2 1 0.24 0.25 -0.09 -0.28 -0.15 0.08 -0.30 -0.37 0.10 3 1 -0.09 -0.12 -0.11 -0.12 -0.04 0.14 0.14 0.17 0.15 4 1 -0.15 -0.06 -0.10 0.15 0.13 0.06 0.14 -0.04 0.17 5 6 -0.02 0.01 -0.07 0.04 0.12 0.04 0.10 0.03 0.14 6 1 -0.16 0.08 -0.25 -0.04 0.00 0.05 0.00 -0.21 0.27 7 6 0.01 -0.02 0.04 -0.02 0.03 0.00 0.08 -0.01 -0.06 8 1 0.46 0.08 0.03 0.17 -0.03 -0.05 0.08 -0.04 -0.06 9 6 -0.05 -0.09 0.07 0.07 -0.12 0.02 -0.14 -0.06 -0.02 10 1 -0.31 -0.19 -0.25 0.26 0.08 0.11 -0.29 -0.25 -0.06 11 6 0.06 0.05 0.02 -0.07 0.07 0.02 0.07 0.04 0.05 12 1 -0.09 -0.09 -0.05 0.17 0.41 0.00 -0.11 -0.05 -0.12 13 1 -0.01 0.38 0.00 0.07 -0.21 -0.08 0.02 0.42 -0.04 14 1 -0.12 0.00 -0.01 0.14 -0.06 -0.01 -0.17 -0.08 -0.01 15 8 0.02 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.03 -0.02 16 8 -0.01 0.01 0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 0.05 -0.02 -0.02 0.01 -0.02 0.00 18 1 -0.04 -0.01 -0.03 -0.57 -0.02 0.13 0.15 -0.02 -0.01 19 8 0.11 -0.05 -0.18 0.01 0.02 -0.06 0.02 0.01 0.01 20 8 -0.11 0.08 0.11 -0.03 0.01 0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1153.5279 1206.6158 1226.0095 Red. masses -- 2.2703 2.1878 1.3789 Frc consts -- 1.7798 1.8767 1.2212 IR Inten -- 18.3869 46.6648 8.1233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.01 -0.07 -0.05 -0.07 0.00 -0.01 2 1 -0.08 -0.15 0.03 -0.24 -0.01 0.06 -0.04 -0.16 0.01 3 1 0.10 0.10 0.05 -0.19 -0.09 0.14 0.06 0.04 -0.04 4 1 0.07 -0.02 0.08 0.13 0.16 -0.01 -0.10 -0.18 0.04 5 6 0.05 -0.03 0.06 -0.03 0.18 0.04 0.13 0.01 -0.06 6 1 -0.07 -0.23 0.08 0.05 0.45 -0.11 0.15 0.69 -0.34 7 6 -0.04 0.01 -0.06 -0.02 -0.10 -0.02 0.02 0.01 0.03 8 1 -0.25 -0.06 -0.06 0.29 0.14 0.06 -0.47 0.01 0.09 9 6 0.01 0.06 0.21 -0.04 0.17 0.01 -0.02 -0.02 0.02 10 1 0.09 0.02 0.39 0.01 0.33 -0.07 -0.09 -0.14 0.03 11 6 -0.01 -0.04 -0.13 0.07 -0.08 -0.03 -0.01 0.01 0.00 12 1 0.03 -0.29 0.26 -0.12 -0.40 0.02 0.02 0.05 0.00 13 1 -0.14 -0.29 0.24 -0.07 0.13 0.11 -0.01 -0.01 0.01 14 1 0.08 0.45 0.03 -0.14 0.04 0.00 -0.01 0.02 0.00 15 8 -0.02 0.03 -0.02 0.03 -0.07 0.02 -0.01 -0.03 0.03 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.01 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.04 18 1 0.09 -0.01 0.08 -0.14 -0.08 -0.19 0.01 0.01 0.04 19 8 0.07 -0.05 -0.10 0.01 -0.03 0.03 0.01 0.00 0.00 20 8 -0.04 0.04 0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1239.0185 1281.9591 1335.7393 Red. masses -- 1.9629 1.6770 1.4773 Frc consts -- 1.7754 1.6238 1.5529 IR Inten -- 16.0245 64.9004 7.2957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.02 0.03 -0.04 0.01 -0.03 0.00 2 1 0.10 -0.14 -0.02 0.02 -0.12 -0.02 -0.11 0.00 0.04 3 1 0.03 -0.01 -0.11 0.13 0.13 0.04 -0.11 -0.07 0.03 4 1 -0.22 -0.30 0.02 0.10 -0.03 0.12 -0.03 0.00 -0.05 5 6 0.21 0.03 -0.11 0.05 -0.13 0.09 0.01 0.13 -0.02 6 1 0.01 -0.57 0.12 0.16 0.42 -0.09 -0.03 -0.18 0.06 7 6 -0.07 -0.03 0.05 -0.13 0.01 -0.01 -0.05 -0.05 -0.02 8 1 0.18 0.10 0.08 0.69 0.01 -0.12 -0.10 0.07 0.04 9 6 0.03 0.09 -0.01 0.09 0.02 0.01 0.10 0.02 0.04 10 1 -0.08 0.17 -0.25 -0.11 0.01 -0.30 -0.40 -0.42 -0.31 11 6 0.02 -0.03 0.00 -0.03 -0.01 -0.01 -0.06 0.01 0.00 12 1 -0.05 -0.14 0.00 0.03 0.04 0.03 0.08 0.13 0.09 13 1 0.00 0.00 0.02 0.01 -0.10 -0.03 0.00 -0.13 -0.04 14 1 -0.02 -0.05 -0.01 0.08 0.00 0.01 0.16 -0.04 0.00 15 8 -0.03 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 16 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 0.02 0.00 -0.02 -0.11 0.02 0.09 0.08 -0.02 -0.06 18 1 -0.47 -0.04 0.02 0.13 0.01 0.08 0.58 -0.01 -0.11 19 8 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.02 0.01 0.00 20 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1376.5620 1384.8842 1407.2023 Red. masses -- 1.3960 1.3005 1.2975 Frc consts -- 1.5586 1.4696 1.5138 IR Inten -- 7.9634 0.2635 13.2838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.11 0.01 2 1 -0.01 -0.06 0.01 -0.02 -0.05 0.02 0.30 0.40 -0.26 3 1 -0.05 -0.03 -0.03 -0.05 -0.03 -0.03 0.54 0.23 0.07 4 1 -0.04 -0.05 0.00 -0.03 -0.03 -0.02 0.24 0.48 0.12 5 6 0.05 0.04 -0.03 0.02 0.03 -0.02 0.03 0.03 -0.02 6 1 0.05 -0.06 -0.06 -0.02 -0.03 0.02 0.00 -0.03 0.01 7 6 -0.11 0.00 0.05 -0.05 0.01 0.00 -0.01 -0.01 0.01 8 1 0.27 0.12 0.06 -0.06 0.05 0.03 -0.03 0.00 0.01 9 6 -0.04 0.01 -0.10 -0.02 -0.12 0.04 0.00 0.00 0.00 10 1 0.34 -0.15 0.69 0.25 0.61 -0.30 0.00 0.00 0.01 11 6 0.00 0.00 0.03 0.02 -0.05 -0.02 0.00 -0.01 0.00 12 1 -0.04 0.04 -0.10 0.13 0.14 -0.04 0.01 0.02 -0.01 13 1 0.05 0.00 -0.08 -0.07 0.30 0.00 0.00 0.03 -0.01 14 1 -0.03 -0.01 0.02 0.00 0.31 0.08 0.00 0.02 0.01 15 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.01 -0.03 0.12 -0.04 -0.08 0.04 -0.01 -0.03 18 1 0.45 0.03 0.03 0.41 0.03 0.07 0.05 0.00 -0.03 19 8 0.03 -0.03 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.4274 1423.9987 1468.0673 Red. masses -- 1.1357 1.3297 1.0954 Frc consts -- 1.3501 1.5886 1.3909 IR Inten -- 64.8811 15.5173 4.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 1 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.04 0.05 -0.03 3 1 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.03 0.02 0.08 4 1 0.03 -0.03 0.04 0.00 0.02 0.00 0.04 -0.04 0.06 5 6 0.00 -0.03 0.02 0.01 0.02 -0.01 -0.02 -0.01 0.00 6 1 0.03 0.09 -0.04 0.00 0.01 0.01 0.05 -0.03 -0.05 7 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.02 -0.03 -0.07 8 1 0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 0.61 0.27 9 6 0.00 0.02 0.00 -0.02 -0.08 0.01 -0.01 0.00 -0.01 10 1 -0.04 -0.07 0.02 0.12 0.24 -0.12 -0.01 0.00 -0.02 11 6 0.00 -0.01 0.00 0.04 0.14 -0.02 -0.01 0.01 0.00 12 1 0.00 0.02 -0.01 -0.21 -0.42 0.20 -0.05 -0.09 0.05 13 1 0.00 -0.01 0.00 0.02 -0.42 0.26 0.05 0.01 -0.09 14 1 -0.01 0.00 0.00 -0.14 -0.51 -0.22 0.13 -0.05 -0.01 15 8 0.00 0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.75 -0.25 -0.57 0.07 -0.02 -0.05 -0.01 0.00 0.00 18 1 -0.10 -0.01 0.00 0.21 0.03 -0.01 -0.01 -0.14 0.68 19 8 0.00 0.00 0.00 -0.01 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 40 41 42 A A A Frequencies -- 1481.1038 1490.5543 1498.8816 Red. masses -- 1.0482 1.0479 1.0498 Frc consts -- 1.3548 1.3718 1.3896 IR Inten -- 3.6010 5.7066 5.4559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 2 1 -0.27 0.53 0.01 -0.04 0.03 0.01 0.45 -0.06 -0.22 3 1 0.02 0.24 0.62 0.02 0.02 0.03 -0.39 -0.05 0.25 4 1 -0.15 -0.39 -0.05 -0.03 -0.02 -0.02 0.37 -0.26 0.54 5 6 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.02 6 1 0.06 -0.04 -0.06 -0.01 0.03 0.01 0.01 -0.05 -0.02 7 6 -0.01 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.01 8 1 0.00 -0.04 -0.01 0.01 -0.11 -0.05 -0.04 -0.06 -0.02 9 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 0.02 0.00 0.04 0.07 0.05 0.01 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 12 1 -0.01 0.02 -0.04 0.00 -0.30 0.41 0.05 0.02 0.06 13 1 0.00 -0.03 0.02 0.08 0.30 -0.36 -0.04 0.04 0.04 14 1 -0.06 0.02 0.00 0.67 -0.14 0.00 0.01 -0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.03 18 1 0.01 0.02 -0.03 -0.02 0.03 -0.12 0.02 0.02 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1506.8682 1594.9362 3037.0944 Red. masses -- 1.0526 1.0717 1.0453 Frc consts -- 1.4082 1.6062 5.6810 IR Inten -- 4.2162 12.8845 17.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.05 0.02 0.02 -0.03 -0.06 0.02 0.35 0.14 0.78 3 1 0.04 0.01 -0.01 0.02 -0.01 -0.05 -0.16 0.32 -0.14 4 1 -0.04 0.01 -0.06 0.01 0.06 -0.02 0.22 -0.10 -0.21 5 6 0.00 -0.01 0.00 -0.02 0.02 0.05 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.68 -0.35 -0.63 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.04 0.06 0.02 -0.03 -0.05 0.00 -0.01 0.02 -0.04 9 6 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.07 0.07 0.00 0.03 -0.03 0.00 0.00 0.00 11 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.44 0.22 0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.34 0.32 0.45 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.08 -0.31 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 0.06 -0.01 0.01 -0.05 0.00 -0.03 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.5091 3067.4834 3088.5055 Red. masses -- 1.0631 1.0392 1.0852 Frc consts -- 5.8592 5.7612 6.0988 IR Inten -- 10.6021 14.2096 21.4329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.01 0.01 8 1 0.10 -0.40 0.77 0.01 -0.04 0.08 -0.02 0.08 -0.16 9 6 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.06 0.04 0.04 10 1 0.09 -0.06 -0.06 0.12 -0.07 -0.07 0.72 -0.47 -0.44 11 6 0.00 -0.01 0.00 0.02 0.04 -0.02 0.00 -0.01 0.00 12 1 -0.04 0.03 0.03 0.29 -0.19 -0.17 -0.12 0.08 0.07 13 1 0.06 0.01 0.03 -0.51 -0.12 -0.28 0.06 0.02 0.03 14 1 0.01 0.03 -0.10 -0.04 -0.18 0.64 0.01 0.02 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.44 0.05 0.00 0.06 0.01 0.00 0.03 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 49 50 51 A A A Frequencies -- 3124.0611 3127.5906 3139.0933 Red. masses -- 1.0937 1.0974 1.1022 Frc consts -- 6.2889 6.3247 6.3989 IR Inten -- 4.7369 14.8225 13.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.07 0.01 -0.02 0.04 0.00 0.00 0.00 2 1 -0.17 -0.07 -0.37 -0.09 -0.04 -0.21 0.00 0.00 0.00 3 1 -0.28 0.59 -0.22 -0.15 0.32 -0.12 0.00 0.00 0.00 4 1 0.25 -0.11 -0.20 0.17 -0.07 -0.14 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.04 -0.01 0.01 -0.08 0.02 0.00 0.01 0.00 8 1 0.02 -0.09 0.19 -0.04 0.15 -0.32 0.01 -0.02 0.04 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.03 -0.03 -0.07 0.05 0.04 -0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.08 12 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 0.06 0.03 13 1 -0.02 0.00 -0.01 0.05 0.01 0.02 0.61 0.15 0.31 14 1 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.05 -0.19 0.66 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.43 -0.06 -0.04 0.77 0.11 0.00 -0.05 -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 52 53 54 A A A Frequencies -- 3166.4573 3171.2512 3805.0926 Red. masses -- 1.1015 1.0999 1.0684 Frc consts -- 6.5068 6.5170 9.1142 IR Inten -- 4.8225 12.5133 30.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.19 -0.42 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.62 -0.25 -0.54 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.08 -0.05 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 0.03 0.04 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 0.66 -0.46 -0.39 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.30 0.08 0.17 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.07 -0.21 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.58 -0.52 -0.62 18 1 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 790.073111541.601211650.21059 X 0.99712 0.07017 -0.02868 Y -0.06766 0.99444 0.08072 Z 0.03419 -0.07855 0.99632 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10963 0.05618 0.05249 Rotational constants (GHZ): 2.28427 1.17069 1.09364 1 imaginary frequencies ignored. Zero-point vibrational energy 420883.8 (Joules/Mol) 100.59364 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.03 156.43 180.74 289.33 298.13 (Kelvin) 382.02 394.19 413.92 432.03 443.05 560.95 619.94 696.02 812.04 849.93 1037.37 1163.66 1235.07 1301.61 1340.79 1391.19 1450.86 1464.93 1519.72 1560.93 1607.73 1659.67 1736.05 1763.95 1782.67 1844.45 1921.83 1980.56 1992.54 2024.65 2043.68 2048.81 2112.22 2130.98 2144.57 2156.55 2168.04 2294.75 4369.70 4400.51 4413.42 4443.66 4494.82 4499.90 4516.45 4555.82 4562.72 5474.67 Zero-point correction= 0.160306 (Hartree/Particle) Thermal correction to Energy= 0.170501 Thermal correction to Enthalpy= 0.171445 Thermal correction to Gibbs Free Energy= 0.124647 Sum of electronic and zero-point Energies= -497.666020 Sum of electronic and thermal Energies= -497.655825 Sum of electronic and thermal Enthalpies= -497.654881 Sum of electronic and thermal Free Energies= -497.701679 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.991 37.315 98.495 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.087 Vibrational 105.214 31.354 27.416 Vibration 1 0.598 1.968 4.147 Vibration 2 0.606 1.942 3.292 Vibration 3 0.611 1.927 3.012 Vibration 4 0.638 1.838 2.123 Vibration 5 0.641 1.830 2.068 Vibration 6 0.671 1.736 1.625 Vibration 7 0.676 1.721 1.571 Vibration 8 0.685 1.697 1.488 Vibration 9 0.693 1.673 1.415 Vibration 10 0.698 1.659 1.373 Vibration 11 0.758 1.492 1.001 Vibration 12 0.792 1.403 0.856 Vibration 13 0.840 1.286 0.700 Vibration 14 0.920 1.108 0.515 Vibration 15 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.463892D-57 -57.333583 -132.015453 Total V=0 0.252334D+17 16.401976 37.766946 Vib (Bot) 0.740762D-71 -71.130321 -163.783618 Vib (Bot) 1 0.293702D+01 0.467907 1.077396 Vib (Bot) 2 0.188428D+01 0.275145 0.633545 Vib (Bot) 3 0.162466D+01 0.210762 0.485298 Vib (Bot) 4 0.991128D+00 -0.003870 -0.008911 Vib (Bot) 5 0.959600D+00 -0.017910 -0.041239 Vib (Bot) 6 0.729516D+00 -0.136965 -0.315374 Vib (Bot) 7 0.703963D+00 -0.152450 -0.351029 Vib (Bot) 8 0.665561D+00 -0.176812 -0.407126 Vib (Bot) 9 0.633247D+00 -0.198427 -0.456895 Vib (Bot) 10 0.614798D+00 -0.211267 -0.486461 Vib (Bot) 11 0.460517D+00 -0.336755 -0.775406 Vib (Bot) 12 0.404101D+00 -0.393510 -0.906090 Vib (Bot) 13 0.344608D+00 -0.462675 -1.065348 Vib (Bot) 14 0.274195D+00 -0.561940 -1.293914 Vib (Bot) 15 0.255175D+00 -0.593161 -1.365805 Vib (V=0) 0.402937D+03 2.605237 5.998781 Vib (V=0) 1 0.347928D+01 0.541489 1.246824 Vib (V=0) 2 0.244949D+01 0.389075 0.895879 Vib (V=0) 3 0.219986D+01 0.342395 0.788393 Vib (V=0) 4 0.161011D+01 0.206854 0.476300 Vib (V=0) 5 0.158205D+01 0.199220 0.458722 Vib (V=0) 6 0.138442D+01 0.141267 0.325279 Vib (V=0) 7 0.136346D+01 0.134643 0.310026 Vib (V=0) 8 0.133245D+01 0.124651 0.287018 Vib (V=0) 9 0.130685D+01 0.116225 0.267617 Vib (V=0) 10 0.129245D+01 0.111414 0.256540 Vib (V=0) 11 0.117976D+01 0.071794 0.165312 Vib (V=0) 12 0.114288D+01 0.058002 0.133553 Vib (V=0) 13 0.110725D+01 0.044246 0.101881 Vib (V=0) 14 0.107025D+01 0.029485 0.067891 Vib (V=0) 15 0.106135D+01 0.025859 0.059542 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.507500D+06 5.705436 13.137251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000571 0.000000658 0.000002335 2 1 0.000001086 -0.000001105 0.000000243 3 1 -0.000000527 0.000000418 0.000002249 4 1 -0.000000903 0.000000762 -0.000000447 5 6 0.000005530 -0.000003236 0.000000294 6 1 0.000000470 -0.000001980 0.000001473 7 6 -0.000001000 0.000002332 -0.000003488 8 1 -0.000002170 0.000004920 0.000001073 9 6 -0.000001114 -0.000000654 -0.000002514 10 1 -0.000001088 -0.000001488 -0.000001505 11 6 0.000000571 -0.000001135 -0.000003649 12 1 -0.000009396 -0.000002041 0.000002841 13 1 0.000000482 -0.000000274 -0.000001623 14 1 -0.000000839 0.000000667 -0.000000769 15 8 0.000011251 -0.000001092 -0.000004493 16 8 -0.000004399 0.000004403 0.000010267 17 1 0.000001400 -0.000001375 0.000004995 18 1 -0.000001241 0.000001427 -0.000005488 19 8 0.000002890 -0.000000778 -0.000002089 20 8 -0.000000434 -0.000000431 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011251 RMS 0.000003199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022161 RMS 0.000005218 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16147 0.00160 0.00298 0.00433 0.00722 Eigenvalues --- 0.01138 0.01836 0.03029 0.03749 0.04046 Eigenvalues --- 0.04306 0.04456 0.04498 0.04959 0.05659 Eigenvalues --- 0.05721 0.06215 0.07393 0.07818 0.10989 Eigenvalues --- 0.12278 0.12341 0.12757 0.13340 0.14163 Eigenvalues --- 0.15262 0.15438 0.17717 0.18861 0.19999 Eigenvalues --- 0.20847 0.23852 0.24544 0.26123 0.28102 Eigenvalues --- 0.28949 0.30331 0.31805 0.32796 0.33257 Eigenvalues --- 0.33583 0.34179 0.34314 0.34459 0.34581 Eigenvalues --- 0.34906 0.35216 0.35396 0.35727 0.44744 Eigenvalues --- 0.51911 0.72688 0.84120 1.85735 Eigenvectors required to have negative eigenvalues: R7 R19 R6 D13 A18 1 -0.94905 0.17469 -0.08873 -0.07569 0.06708 A11 D9 A7 D6 D3 1 0.06203 0.05915 0.05278 0.05245 -0.05223 Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042072 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R2 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R3 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R4 2.84427 0.00000 0.00000 0.00000 0.00000 2.84427 R5 2.85398 -0.00001 0.00000 -0.00001 -0.00001 2.85397 R6 2.63111 0.00000 0.00000 0.00001 0.00001 2.63112 R7 2.29988 0.00000 0.00000 -0.00002 -0.00002 2.29987 R8 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R9 2.91891 -0.00001 0.00000 -0.00001 -0.00001 2.91890 R10 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R11 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R12 2.86711 0.00000 0.00000 0.00000 0.00000 2.86711 R13 2.68949 0.00000 0.00000 0.00000 0.00000 2.68949 R14 2.05287 0.00001 0.00000 0.00001 0.00001 2.05288 R15 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R16 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R17 2.68863 0.00001 0.00000 0.00003 0.00003 2.68866 R18 1.82236 0.00000 0.00000 0.00001 0.00001 1.82236 R19 2.62492 0.00000 0.00000 0.00001 0.00001 2.62493 A1 1.89564 0.00000 0.00000 -0.00002 -0.00002 1.89562 A2 1.89649 0.00000 0.00000 0.00003 0.00003 1.89652 A3 1.91947 0.00000 0.00000 0.00002 0.00002 1.91949 A4 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A5 1.91295 0.00000 0.00000 0.00002 0.00002 1.91296 A6 1.93819 0.00000 0.00000 -0.00004 -0.00004 1.93815 A7 2.05850 0.00001 0.00000 0.00002 0.00002 2.05852 A8 2.01946 0.00001 0.00000 0.00002 0.00002 2.01948 A9 1.88338 -0.00001 0.00000 -0.00003 -0.00003 1.88335 A10 1.91911 0.00000 0.00000 -0.00005 -0.00005 1.91906 A11 1.96649 -0.00002 0.00000 -0.00004 -0.00004 1.96644 A12 1.89020 0.00001 0.00000 0.00005 0.00005 1.89025 A13 1.90969 0.00000 0.00000 -0.00003 -0.00003 1.90965 A14 1.88477 0.00000 0.00000 0.00001 0.00001 1.88478 A15 1.89157 0.00001 0.00000 0.00008 0.00008 1.89164 A16 1.89315 0.00001 0.00000 0.00004 0.00004 1.89319 A17 2.00066 -0.00002 0.00000 -0.00010 -0.00010 2.00056 A18 1.87871 0.00001 0.00000 0.00004 0.00004 1.87874 A19 1.91185 0.00001 0.00000 0.00005 0.00005 1.91190 A20 1.79061 0.00000 0.00000 -0.00002 -0.00002 1.79059 A21 1.97574 0.00000 0.00000 0.00001 0.00001 1.97575 A22 1.94873 -0.00001 0.00000 -0.00005 -0.00005 1.94868 A23 1.91661 0.00000 0.00000 0.00003 0.00003 1.91664 A24 1.91137 0.00000 0.00000 -0.00001 -0.00001 1.91136 A25 1.89964 0.00000 0.00000 0.00003 0.00003 1.89967 A26 1.88973 0.00000 0.00000 0.00000 0.00000 1.88972 A27 1.89687 0.00000 0.00000 0.00001 0.00001 1.89688 A28 1.91728 0.00000 0.00000 0.00000 0.00000 1.91727 A29 1.76739 0.00000 0.00000 0.00001 0.00001 1.76739 A30 1.90494 0.00000 0.00000 0.00001 0.00001 1.90496 A31 1.74843 0.00000 0.00000 -0.00002 -0.00002 1.74841 D1 -1.07613 0.00000 0.00000 0.00100 0.00100 -1.07513 D2 1.19137 0.00000 0.00000 0.00101 0.00101 1.19238 D3 1.00671 0.00000 0.00000 0.00099 0.00099 1.00771 D4 -3.00897 0.00000 0.00000 0.00100 0.00100 -3.00797 D5 3.10722 0.00000 0.00000 0.00098 0.00098 3.10820 D6 -0.90846 0.00000 0.00000 0.00099 0.00099 -0.90748 D7 1.72517 0.00001 0.00000 0.00006 0.00006 1.72524 D8 -2.42273 0.00000 0.00000 -0.00004 -0.00004 -2.42278 D9 -0.33058 0.00000 0.00000 0.00005 0.00005 -0.33053 D10 -0.60358 0.00000 0.00000 0.00004 0.00004 -0.60353 D11 1.53170 -0.00001 0.00000 -0.00007 -0.00007 1.53164 D12 -2.65933 0.00000 0.00000 0.00003 0.00003 -2.65930 D13 0.98077 0.00000 0.00000 0.00026 0.00026 0.98103 D14 -2.95323 0.00001 0.00000 0.00028 0.00028 -2.95295 D15 2.80419 0.00000 0.00000 -0.00003 -0.00003 2.80416 D16 -1.33650 0.00000 0.00000 0.00000 0.00000 -1.33650 D17 0.87853 0.00000 0.00000 -0.00004 -0.00004 0.87849 D18 -1.33843 0.00000 0.00000 -0.00014 -0.00014 -1.33858 D19 0.80407 0.00000 0.00000 -0.00012 -0.00012 0.80395 D20 3.01910 0.00000 0.00000 -0.00016 -0.00016 3.01895 D21 0.71282 0.00000 0.00000 -0.00011 -0.00011 0.71271 D22 2.85532 0.00000 0.00000 -0.00009 -0.00009 2.85524 D23 -1.21283 0.00000 0.00000 -0.00012 -0.00012 -1.21296 D24 0.99693 0.00000 0.00000 -0.00028 -0.00028 0.99664 D25 3.10567 0.00000 0.00000 -0.00026 -0.00026 3.10542 D26 -1.09587 0.00000 0.00000 -0.00024 -0.00024 -1.09610 D27 3.12931 0.00000 0.00000 -0.00026 -0.00026 3.12904 D28 -1.04513 0.00000 0.00000 -0.00024 -0.00024 -1.04537 D29 1.03651 0.00000 0.00000 -0.00022 -0.00022 1.03629 D30 -1.16734 0.00000 0.00000 -0.00025 -0.00025 -1.16760 D31 0.94140 0.00000 0.00000 -0.00023 -0.00023 0.94117 D32 3.02305 0.00000 0.00000 -0.00021 -0.00021 3.02284 D33 -1.18682 0.00001 0.00000 0.00002 0.00002 -1.18680 D34 3.10127 0.00000 0.00000 -0.00003 -0.00003 3.10124 D35 1.04271 -0.00001 0.00000 -0.00008 -0.00008 1.04262 D36 1.68420 0.00000 0.00000 -0.00047 -0.00047 1.68373 D37 0.93465 0.00000 0.00000 0.00002 0.00002 0.93467 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.511314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5051 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5103 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3923 -DE/DX = 0.0 ! ! R7 R(6,20) 1.217 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5446 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0887 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5172 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4232 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9643 -DE/DX = 0.0 ! ! R19 R(19,20) 1.389 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6609 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9775 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8881 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6037 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0499 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.9434 -DE/DX = 0.0 ! ! A8 A(1,5,15) 115.7064 -DE/DX = 0.0 ! ! A9 A(7,5,15) 107.9095 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.9567 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.6714 -DE/DX = 0.0 ! ! A12 A(5,7,18) 108.3007 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.4171 -DE/DX = 0.0 ! ! A14 A(8,7,18) 107.9895 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.3788 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.4698 -DE/DX = 0.0 ! ! A17 A(7,9,11) 114.6294 -DE/DX = 0.0 ! ! A18 A(7,9,19) 107.6419 -DE/DX = 0.0 ! ! A19 A(10,9,11) 109.541 -DE/DX = 0.0 ! ! A20 A(10,9,19) 102.5943 -DE/DX = 0.0 ! ! A21 A(11,9,19) 113.2016 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.654 -DE/DX = 0.0 ! ! A23 A(9,11,13) 109.8138 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.5135 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8412 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2733 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6829 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8518 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.2638 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.1453 -DE/DX = 0.0 ! ! A31 A(6,20,19) 100.1775 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -61.6577 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.2605 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 57.6805 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.4013 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 178.0306 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.0512 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 98.8452 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -138.8124 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -18.9408 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -34.5823 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 87.7601 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -152.3683 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 56.1937 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -169.2079 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 160.668 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -76.5756 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 50.3362 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -76.6865 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) 46.0699 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 172.9818 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 40.8415 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 163.5979 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -69.4903 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 57.1197 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 177.942 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -62.7886 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 179.2961 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -59.8816 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 59.3879 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -66.8839 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 53.9384 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 173.2079 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -67.9996 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 177.6895 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 59.7427 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 96.4977 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 3 days 0 hours 47 minutes 55.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 16:08:37 2017.