Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224588/Gau-130230.inp" -scrdir="/scratch/7224588/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 130242. 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=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r037.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.5148 -2.29585 0.19005 6 2.56069 -1.23689 0.46802 1 2.45534 -1.16241 1.55644 1 3.54209 -0.84305 0.18826 6 1.45354 -0.45384 -0.239 1 1.61416 -0.47793 -1.32509 6 0.06422 -1.02206 0.10211 1 -0.08717 -1.01179 1.18907 1 0.06351 -2.07674 -0.20561 6 -1.15024 -0.36603 -0.55811 1 -0.923 -0.05014 -1.58112 6 -2.41145 -1.21891 -0.5205 1 -2.6479 -1.52295 0.5035 1 -2.2615 -2.11872 -1.1272 1 -3.2645 -0.66774 -0.92963 8 1.64285 0.9045 0.18968 8 1.0727 1.79509 -0.80801 1 0.24423 2.06402 -0.36417 8 -1.43711 0.95113 0.07804 8 -1.82228 0.843 1.33911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5293 estimate D2E/DX2 ! ! R5 R(5,6) 1.0982 estimate D2E/DX2 ! ! R6 R(5,7) 1.5393 estimate D2E/DX2 ! ! R7 R(5,16) 1.4369 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.0987 estimate D2E/DX2 ! ! R10 R(7,10) 1.5301 estimate D2E/DX2 ! ! R11 R(10,11) 1.0945 estimate D2E/DX2 ! ! R12 R(10,12) 1.523 estimate D2E/DX2 ! ! R13 R(10,19) 1.4906 estimate D2E/DX2 ! ! R14 R(12,13) 1.094 estimate D2E/DX2 ! ! R15 R(12,14) 1.0955 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.4538 estimate D2E/DX2 ! ! R18 R(17,18) 0.9776 estimate D2E/DX2 ! ! R19 R(19,20) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2729 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7018 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3173 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4063 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.776 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2997 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8832 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.2202 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.5206 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0647 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.2486 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.6884 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.9087 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.0306 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.5482 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.6357 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.2913 estimate D2E/DX2 ! ! A18 A(9,7,10) 106.8715 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.2381 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.987 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.3323 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.8945 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.5924 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9618 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9608 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.4468 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7352 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6425 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7382 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2494 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.8255 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.912 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.9921 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.1842 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 57.9424 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.9803 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.9436 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.9298 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.1475 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.9162 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 178.0428 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.8798 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.0701 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -58.3583 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -178.4997 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 179.0914 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 63.663 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -56.4784 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -60.5793 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -176.0078 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 63.8508 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 155.5231 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 38.8894 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -83.0152 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 35.9982 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 162.2782 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -74.7543 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 161.2332 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -72.4868 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 50.4808 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -84.2267 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 42.0534 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 165.0209 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.3795 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -65.5067 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.2339 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -179.1607 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 60.9531 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -58.3063 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -69.3318 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 170.782 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 51.5226 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -66.0086 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 176.4553 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 59.8462 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 103.8683 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.514796 -2.295849 0.190045 2 6 0 2.560691 -1.236888 0.468015 3 1 0 2.455337 -1.162414 1.556441 4 1 0 3.542087 -0.843050 0.188256 5 6 0 1.453541 -0.453837 -0.239002 6 1 0 1.614164 -0.477925 -1.325088 7 6 0 0.064221 -1.022060 0.102108 8 1 0 -0.087171 -1.011794 1.189068 9 1 0 0.063514 -2.076743 -0.205608 10 6 0 -1.150243 -0.366031 -0.558114 11 1 0 -0.922995 -0.050144 -1.581116 12 6 0 -2.411445 -1.218913 -0.520497 13 1 0 -2.647896 -1.522954 0.503497 14 1 0 -2.261498 -2.118721 -1.127200 15 1 0 -3.264503 -0.667738 -0.929626 16 8 0 1.642853 0.904503 0.189675 17 8 0 1.072699 1.795087 -0.808014 18 1 0 0.244228 2.064019 -0.364170 19 8 0 -1.437108 0.951125 0.078035 20 8 0 -1.822277 0.842997 1.339109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095797 0.000000 3 H 1.776302 1.096046 0.000000 4 H 1.779313 1.093852 1.776218 0.000000 5 C 2.168721 1.529321 2.174694 2.167040 0.000000 6 H 2.532116 2.164984 3.078848 2.477986 1.098163 7 C 2.763257 2.532272 2.802181 3.483535 1.539300 8 H 3.068726 2.753499 2.573324 3.768503 2.173590 9 H 2.492656 2.719378 3.108316 3.711819 2.137081 10 C 4.209091 3.947450 4.255088 4.775204 2.624735 11 H 4.471980 4.212288 4.742840 4.867888 2.759015 12 C 5.092397 5.069479 5.291732 6.007341 3.950025 13 H 5.229628 5.216557 5.223186 6.235185 4.303034 14 H 4.957771 5.155177 5.510443 6.085997 4.166803 15 H 6.107758 6.017493 6.256341 6.900004 4.773118 16 O 3.317007 2.346371 2.607743 2.580898 1.436903 17 O 4.451014 3.610435 4.031023 3.748359 2.350845 18 H 4.946825 4.117587 4.357479 4.430812 2.796016 19 O 5.115949 4.574044 4.669460 5.293732 3.229595 20 O 5.475665 4.929010 4.729364 5.739653 3.860466 6 7 8 9 10 6 H 0.000000 7 C 2.176073 0.000000 8 H 3.082294 1.097500 0.000000 9 H 2.492784 1.098656 1.761234 0.000000 10 C 2.871013 1.530095 2.144709 2.126970 0.000000 11 H 2.585676 2.180014 3.049146 2.640516 1.094513 12 C 4.171565 2.560334 2.892708 2.638266 1.522975 13 H 4.754047 2.787039 2.699742 2.856791 2.169897 14 H 4.213327 2.850058 3.364236 2.501355 2.151899 15 H 4.898348 3.502916 3.834407 3.685810 2.167751 16 O 2.050960 2.492266 2.768386 3.396820 3.158295 17 O 2.393143 3.127566 3.634861 4.046284 3.110362 18 H 3.043282 3.126292 3.461647 4.147735 2.808435 19 O 3.649822 2.479522 2.628645 3.391210 1.490596 20 O 4.544437 2.927026 2.544279 3.803583 2.347942 11 12 13 14 15 11 H 0.000000 12 C 2.169428 0.000000 13 H 3.080595 1.094036 0.000000 14 H 2.505322 1.095549 1.778599 0.000000 15 H 2.507692 1.094938 1.779168 1.774938 0.000000 16 O 3.260464 4.631476 4.939793 5.110577 5.273227 17 O 2.825838 4.615855 5.154831 5.151373 4.989150 18 H 2.704266 4.225480 4.688667 4.935199 4.482570 19 O 2.004902 2.452884 2.787130 3.399436 2.641112 20 O 3.183414 2.838437 2.641518 3.879094 3.083747 16 17 18 19 20 16 O 0.000000 17 O 1.453822 0.000000 18 H 1.899309 0.977592 0.000000 19 O 3.082336 2.792219 2.064211 0.000000 20 O 3.651316 3.727935 2.943212 1.323010 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 1 0 2.514796 -2.295849 0.190045 2 6 0 2.560691 -1.236888 0.468015 3 1 0 2.455337 -1.162414 1.556441 4 1 0 3.542087 -0.843050 0.188256 5 6 0 1.453541 -0.453837 -0.239002 6 1 0 1.614164 -0.477925 -1.325088 7 6 0 0.064221 -1.022060 0.102108 8 1 0 -0.087171 -1.011794 1.189068 9 1 0 0.063514 -2.076743 -0.205608 10 6 0 -1.150243 -0.366031 -0.558114 11 1 0 -0.922995 -0.050144 -1.581116 12 6 0 -2.411445 -1.218913 -0.520497 13 1 0 -2.647896 -1.522954 0.503497 14 1 0 -2.261498 -2.118721 -1.127200 15 1 0 -3.264503 -0.667738 -0.929626 16 8 0 1.642853 0.904503 0.189675 17 8 0 1.072699 1.795087 -0.808014 18 1 0 0.244228 2.064019 -0.364170 19 8 0 -1.437108 0.951125 0.078035 20 8 0 -1.822277 0.842997 1.339109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2173343 1.1228732 0.9082945 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 503.8095402150 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 = 503.7973495462 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-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) = -497.863180074 A.U. after 19 cycles NFock= 19 Conv=0.62D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38072 -19.33503 -19.31079 -19.30357 -10.37151 Alpha occ. eigenvalues -- -10.35408 -10.30685 -10.29972 -10.28936 -1.30047 Alpha occ. eigenvalues -- -1.21655 -1.01710 -0.99621 -0.89530 -0.85683 Alpha occ. eigenvalues -- -0.80444 -0.71434 -0.69110 -0.63513 -0.61969 Alpha occ. eigenvalues -- -0.60411 -0.59600 -0.55605 -0.54697 -0.53825 Alpha occ. eigenvalues -- -0.50398 -0.49988 -0.49423 -0.48572 -0.47753 Alpha occ. eigenvalues -- -0.45357 -0.44529 -0.43398 -0.38770 -0.37951 Alpha occ. eigenvalues -- -0.37565 -0.35609 Alpha virt. eigenvalues -- 0.02564 0.03287 0.03672 0.04336 0.05288 Alpha virt. eigenvalues -- 0.05498 0.05807 0.06143 0.07353 0.07672 Alpha virt. eigenvalues -- 0.08314 0.08985 0.09840 0.10730 0.11043 Alpha virt. eigenvalues -- 0.11608 0.11819 0.12293 0.12712 0.12893 Alpha virt. eigenvalues -- 0.13323 0.13992 0.14095 0.14493 0.15083 Alpha virt. eigenvalues -- 0.15445 0.15757 0.16105 0.17392 0.17558 Alpha virt. eigenvalues -- 0.18220 0.18823 0.19653 0.20367 0.20569 Alpha virt. eigenvalues -- 0.21035 0.21462 0.21599 0.21933 0.22622 Alpha virt. eigenvalues -- 0.23328 0.23849 0.24229 0.24529 0.24951 Alpha virt. eigenvalues -- 0.25321 0.26011 0.26766 0.27417 0.28229 Alpha virt. eigenvalues -- 0.28588 0.29253 0.29335 0.29562 0.30015 Alpha virt. eigenvalues -- 0.30853 0.30912 0.31388 0.32001 0.32398 Alpha virt. eigenvalues -- 0.33223 0.33464 0.33934 0.34806 0.35432 Alpha virt. eigenvalues -- 0.35940 0.36293 0.36896 0.37428 0.37767 Alpha virt. eigenvalues -- 0.38225 0.38729 0.38986 0.39477 0.40168 Alpha virt. eigenvalues -- 0.40461 0.40767 0.41477 0.41839 0.42320 Alpha virt. eigenvalues -- 0.42525 0.43364 0.43734 0.44409 0.44575 Alpha virt. eigenvalues -- 0.44820 0.45103 0.45446 0.46143 0.46643 Alpha virt. eigenvalues -- 0.47158 0.47346 0.48294 0.48952 0.49095 Alpha virt. eigenvalues -- 0.49951 0.50787 0.51575 0.51962 0.52200 Alpha virt. eigenvalues -- 0.52705 0.53193 0.53550 0.54359 0.54954 Alpha virt. eigenvalues -- 0.55072 0.56030 0.56995 0.57350 0.58201 Alpha virt. eigenvalues -- 0.58314 0.58813 0.59655 0.60554 0.60797 Alpha virt. eigenvalues -- 0.62010 0.62808 0.63586 0.64011 0.65017 Alpha virt. eigenvalues -- 0.65770 0.66010 0.67324 0.68051 0.68676 Alpha virt. eigenvalues -- 0.69391 0.70630 0.71587 0.72432 0.72604 Alpha virt. eigenvalues -- 0.73739 0.74275 0.75102 0.75417 0.76438 Alpha virt. eigenvalues -- 0.77107 0.77966 0.78300 0.78658 0.79553 Alpha virt. eigenvalues -- 0.80107 0.81392 0.82071 0.82161 0.82547 Alpha virt. eigenvalues -- 0.83368 0.83513 0.83843 0.84382 0.85304 Alpha virt. eigenvalues -- 0.85769 0.87099 0.87831 0.88177 0.88594 Alpha virt. eigenvalues -- 0.89714 0.90305 0.90584 0.91175 0.91785 Alpha virt. eigenvalues -- 0.92432 0.92560 0.93346 0.94500 0.95372 Alpha virt. eigenvalues -- 0.95719 0.97018 0.97278 0.97896 0.98127 Alpha virt. eigenvalues -- 0.98919 0.99188 1.00111 1.01130 1.01681 Alpha virt. eigenvalues -- 1.02117 1.02704 1.03082 1.03737 1.04155 Alpha virt. eigenvalues -- 1.04948 1.06318 1.06799 1.06912 1.07591 Alpha virt. eigenvalues -- 1.08743 1.09466 1.09776 1.09868 1.10679 Alpha virt. eigenvalues -- 1.11082 1.12603 1.12861 1.13827 1.13910 Alpha virt. eigenvalues -- 1.14982 1.15450 1.16537 1.16797 1.17236 Alpha virt. eigenvalues -- 1.18558 1.20256 1.20505 1.21024 1.21564 Alpha virt. eigenvalues -- 1.22003 1.22832 1.23478 1.24442 1.25552 Alpha virt. eigenvalues -- 1.26262 1.27145 1.27863 1.28589 1.29200 Alpha virt. eigenvalues -- 1.29704 1.31260 1.31808 1.32001 1.32803 Alpha virt. eigenvalues -- 1.33523 1.35040 1.35763 1.36551 1.37737 Alpha virt. eigenvalues -- 1.38012 1.38494 1.39541 1.40632 1.41328 Alpha virt. eigenvalues -- 1.42429 1.44085 1.44850 1.45713 1.46031 Alpha virt. eigenvalues -- 1.46832 1.48001 1.48561 1.48970 1.50244 Alpha virt. eigenvalues -- 1.50525 1.51467 1.52782 1.53365 1.54013 Alpha virt. eigenvalues -- 1.54542 1.55666 1.56522 1.57424 1.57728 Alpha virt. eigenvalues -- 1.58527 1.58935 1.59633 1.59861 1.60842 Alpha virt. eigenvalues -- 1.60992 1.61541 1.61895 1.63533 1.63768 Alpha virt. eigenvalues -- 1.64317 1.64739 1.65913 1.67323 1.68302 Alpha virt. eigenvalues -- 1.68356 1.69665 1.70453 1.70986 1.72197 Alpha virt. eigenvalues -- 1.73142 1.73746 1.74112 1.75547 1.76198 Alpha virt. eigenvalues -- 1.77025 1.78021 1.79021 1.79897 1.81176 Alpha virt. eigenvalues -- 1.81944 1.82429 1.82986 1.83592 1.84601 Alpha virt. eigenvalues -- 1.84857 1.84975 1.86015 1.86831 1.87690 Alpha virt. eigenvalues -- 1.89327 1.89868 1.91557 1.92923 1.93806 Alpha virt. eigenvalues -- 1.94757 1.95815 1.96421 1.97411 1.99372 Alpha virt. eigenvalues -- 2.00643 2.01069 2.01859 2.03560 2.05355 Alpha virt. eigenvalues -- 2.06106 2.06906 2.07826 2.08565 2.09167 Alpha virt. eigenvalues -- 2.10160 2.11185 2.11727 2.12214 2.13062 Alpha virt. eigenvalues -- 2.14228 2.15961 2.17207 2.17850 2.19082 Alpha virt. eigenvalues -- 2.19791 2.20909 2.21818 2.23192 2.23454 Alpha virt. eigenvalues -- 2.25125 2.25854 2.27314 2.28192 2.30381 Alpha virt. eigenvalues -- 2.31628 2.33827 2.33921 2.35117 2.36554 Alpha virt. eigenvalues -- 2.37826 2.38365 2.40566 2.41578 2.42985 Alpha virt. eigenvalues -- 2.45683 2.45959 2.46880 2.47816 2.49354 Alpha virt. eigenvalues -- 2.49937 2.51936 2.53174 2.55231 2.55727 Alpha virt. eigenvalues -- 2.56703 2.58856 2.61643 2.63510 2.64466 Alpha virt. eigenvalues -- 2.65345 2.66317 2.68963 2.70462 2.71209 Alpha virt. eigenvalues -- 2.74057 2.75107 2.78271 2.78468 2.81502 Alpha virt. eigenvalues -- 2.83209 2.84676 2.86589 2.88583 2.90395 Alpha virt. eigenvalues -- 2.94024 2.94377 2.94676 2.96092 2.97864 Alpha virt. eigenvalues -- 2.98749 3.01083 3.03866 3.05462 3.06103 Alpha virt. eigenvalues -- 3.12197 3.14796 3.15313 3.17240 3.18067 Alpha virt. eigenvalues -- 3.19996 3.20055 3.23217 3.24589 3.25291 Alpha virt. eigenvalues -- 3.28511 3.29428 3.31063 3.31886 3.33431 Alpha virt. eigenvalues -- 3.34665 3.36040 3.38022 3.41974 3.43519 Alpha virt. eigenvalues -- 3.43650 3.44682 3.45587 3.46455 3.47105 Alpha virt. eigenvalues -- 3.48127 3.49774 3.50093 3.51653 3.52980 Alpha virt. eigenvalues -- 3.53679 3.54252 3.55873 3.57555 3.59278 Alpha virt. eigenvalues -- 3.61400 3.62096 3.63003 3.65400 3.66145 Alpha virt. eigenvalues -- 3.67119 3.69070 3.70268 3.70777 3.71722 Alpha virt. eigenvalues -- 3.73459 3.73656 3.74560 3.76637 3.78301 Alpha virt. eigenvalues -- 3.81257 3.82044 3.83503 3.84922 3.86186 Alpha virt. eigenvalues -- 3.86532 3.87485 3.87830 3.91171 3.92946 Alpha virt. eigenvalues -- 3.94886 3.95802 3.97137 3.98490 3.99236 Alpha virt. eigenvalues -- 4.00710 4.01440 4.01783 4.03319 4.03575 Alpha virt. eigenvalues -- 4.04788 4.06212 4.06743 4.08162 4.10146 Alpha virt. eigenvalues -- 4.11650 4.12014 4.13554 4.15416 4.16420 Alpha virt. eigenvalues -- 4.18103 4.20549 4.22107 4.22843 4.26078 Alpha virt. eigenvalues -- 4.26431 4.27808 4.29581 4.33644 4.34408 Alpha virt. eigenvalues -- 4.34754 4.35820 4.37197 4.39982 4.40858 Alpha virt. eigenvalues -- 4.42521 4.42879 4.44225 4.47367 4.48013 Alpha virt. eigenvalues -- 4.49637 4.52547 4.54714 4.55309 4.55755 Alpha virt. eigenvalues -- 4.57408 4.58567 4.60298 4.60977 4.61564 Alpha virt. eigenvalues -- 4.62716 4.64036 4.65737 4.66817 4.68201 Alpha virt. eigenvalues -- 4.69605 4.74785 4.76169 4.77322 4.78293 Alpha virt. eigenvalues -- 4.80705 4.81907 4.84026 4.84044 4.86603 Alpha virt. eigenvalues -- 4.89283 4.91577 4.93228 4.95791 4.96448 Alpha virt. eigenvalues -- 4.97880 4.98739 4.99559 5.01464 5.02507 Alpha virt. eigenvalues -- 5.03370 5.04589 5.07822 5.08523 5.10421 Alpha virt. eigenvalues -- 5.12104 5.13471 5.15039 5.16972 5.17397 Alpha virt. eigenvalues -- 5.19459 5.20668 5.21584 5.24136 5.24245 Alpha virt. eigenvalues -- 5.26264 5.26503 5.27153 5.31107 5.32464 Alpha virt. eigenvalues -- 5.35417 5.38002 5.39641 5.42198 5.46014 Alpha virt. eigenvalues -- 5.47431 5.49242 5.52328 5.53350 5.56766 Alpha virt. eigenvalues -- 5.58630 5.60814 5.62869 5.64852 5.67333 Alpha virt. eigenvalues -- 5.72887 5.80007 5.80646 5.83181 5.84629 Alpha virt. eigenvalues -- 5.86088 5.89471 5.90672 5.92296 5.94263 Alpha virt. eigenvalues -- 5.96800 5.99884 6.02775 6.04277 6.06437 Alpha virt. eigenvalues -- 6.15332 6.21276 6.26286 6.28693 6.29755 Alpha virt. eigenvalues -- 6.32146 6.32846 6.35897 6.39291 6.43214 Alpha virt. eigenvalues -- 6.46403 6.49132 6.50219 6.51253 6.53589 Alpha virt. eigenvalues -- 6.55748 6.59028 6.59567 6.62684 6.64201 Alpha virt. eigenvalues -- 6.65965 6.67972 6.70611 6.72372 6.78027 Alpha virt. eigenvalues -- 6.78857 6.80865 6.81482 6.87783 6.89467 Alpha virt. eigenvalues -- 6.94389 6.97795 6.99899 7.00200 7.02159 Alpha virt. eigenvalues -- 7.03517 7.08523 7.08905 7.12573 7.18277 Alpha virt. eigenvalues -- 7.19466 7.20788 7.24937 7.29569 7.34229 Alpha virt. eigenvalues -- 7.36992 7.42892 7.44380 7.60949 7.72011 Alpha virt. eigenvalues -- 7.76643 7.84179 7.91743 8.15588 8.27601 Alpha virt. eigenvalues -- 8.34276 13.28092 14.86239 15.35641 15.63336 Alpha virt. eigenvalues -- 17.18535 17.43621 17.60536 17.89122 19.03215 Beta occ. eigenvalues -- -19.37227 -19.31779 -19.31080 -19.30345 -10.37183 Beta occ. eigenvalues -- -10.35409 -10.30664 -10.29955 -10.28935 -1.27189 Beta occ. eigenvalues -- -1.21631 -1.01690 -0.96823 -0.88393 -0.85287 Beta occ. eigenvalues -- -0.80363 -0.70892 -0.68721 -0.63199 -0.61384 Beta occ. eigenvalues -- -0.58949 -0.56601 -0.54984 -0.54602 -0.51852 Beta occ. eigenvalues -- -0.50324 -0.49364 -0.48897 -0.47961 -0.46795 Beta occ. eigenvalues -- -0.45167 -0.44020 -0.42540 -0.38592 -0.36031 Beta occ. eigenvalues -- -0.35619 Beta virt. eigenvalues -- -0.04448 0.02573 0.03296 0.03698 0.04345 Beta virt. eigenvalues -- 0.05311 0.05517 0.05823 0.06152 0.07383 Beta virt. eigenvalues -- 0.07674 0.08376 0.09041 0.09874 0.10760 Beta virt. eigenvalues -- 0.11136 0.11624 0.11892 0.12364 0.12803 Beta virt. eigenvalues -- 0.12955 0.13401 0.14068 0.14181 0.14505 Beta virt. eigenvalues -- 0.15149 0.15603 0.15857 0.16163 0.17434 Beta virt. eigenvalues -- 0.17648 0.18314 0.18951 0.19744 0.20466 Beta virt. eigenvalues -- 0.20729 0.21128 0.21620 0.21707 0.22077 Beta virt. eigenvalues -- 0.23106 0.23376 0.23978 0.24335 0.24572 Beta virt. eigenvalues -- 0.25060 0.25368 0.26111 0.26821 0.27504 Beta virt. eigenvalues -- 0.28415 0.28717 0.29305 0.29395 0.29613 Beta virt. eigenvalues -- 0.30064 0.30910 0.31015 0.31415 0.32028 Beta virt. eigenvalues -- 0.32444 0.33259 0.33489 0.33974 0.34890 Beta virt. eigenvalues -- 0.35443 0.35979 0.36344 0.36948 0.37462 Beta virt. eigenvalues -- 0.37778 0.38241 0.38770 0.39074 0.39518 Beta virt. eigenvalues -- 0.40189 0.40501 0.40824 0.41518 0.41858 Beta virt. eigenvalues -- 0.42355 0.42527 0.43409 0.43757 0.44451 Beta virt. eigenvalues -- 0.44603 0.44849 0.45124 0.45487 0.46207 Beta virt. eigenvalues -- 0.46683 0.47178 0.47354 0.48303 0.48985 Beta virt. eigenvalues -- 0.49109 0.49978 0.50818 0.51634 0.52001 Beta virt. eigenvalues -- 0.52238 0.52710 0.53212 0.53584 0.54378 Beta virt. eigenvalues -- 0.54966 0.55090 0.56059 0.57031 0.57418 Beta virt. eigenvalues -- 0.58218 0.58438 0.58835 0.59671 0.60613 Beta virt. eigenvalues -- 0.60916 0.62084 0.62852 0.63610 0.64031 Beta virt. eigenvalues -- 0.65111 0.65825 0.66048 0.67387 0.68089 Beta virt. eigenvalues -- 0.68738 0.69482 0.70665 0.71801 0.72472 Beta virt. eigenvalues -- 0.72631 0.73776 0.74319 0.75313 0.75464 Beta virt. eigenvalues -- 0.76613 0.77225 0.78041 0.78425 0.78757 Beta virt. eigenvalues -- 0.79609 0.80165 0.81408 0.82138 0.82229 Beta virt. eigenvalues -- 0.82629 0.83466 0.83567 0.83886 0.84484 Beta virt. eigenvalues -- 0.85460 0.85796 0.87174 0.87863 0.88227 Beta virt. eigenvalues -- 0.88641 0.89763 0.90429 0.90628 0.91490 Beta virt. eigenvalues -- 0.91863 0.92597 0.92637 0.93425 0.94544 Beta virt. eigenvalues -- 0.95606 0.95819 0.97058 0.97341 0.97923 Beta virt. eigenvalues -- 0.98232 0.98937 0.99258 1.00191 1.01219 Beta virt. eigenvalues -- 1.01741 1.02283 1.02867 1.03126 1.03782 Beta virt. eigenvalues -- 1.04189 1.05022 1.06427 1.06839 1.06977 Beta virt. eigenvalues -- 1.07590 1.08809 1.09531 1.09808 1.09941 Beta virt. eigenvalues -- 1.10737 1.11134 1.12665 1.12899 1.13906 Beta virt. eigenvalues -- 1.14035 1.15005 1.15552 1.16545 1.16863 Beta virt. eigenvalues -- 1.17300 1.18597 1.20303 1.20531 1.21065 Beta virt. eigenvalues -- 1.21592 1.22062 1.22876 1.23504 1.24527 Beta virt. eigenvalues -- 1.25576 1.26337 1.27295 1.27911 1.28608 Beta virt. eigenvalues -- 1.29287 1.29770 1.31358 1.31890 1.32147 Beta virt. eigenvalues -- 1.32867 1.33547 1.35144 1.35832 1.36605 Beta virt. eigenvalues -- 1.37813 1.38065 1.38573 1.39600 1.40691 Beta virt. eigenvalues -- 1.41371 1.42494 1.44156 1.44927 1.45893 Beta virt. eigenvalues -- 1.46154 1.46999 1.48054 1.48645 1.49101 Beta virt. eigenvalues -- 1.50365 1.50767 1.51536 1.52854 1.53468 Beta virt. eigenvalues -- 1.54091 1.54567 1.55771 1.56557 1.57503 Beta virt. eigenvalues -- 1.57756 1.58543 1.59004 1.59712 1.59889 Beta virt. eigenvalues -- 1.60900 1.61066 1.61567 1.61975 1.63583 Beta virt. eigenvalues -- 1.63840 1.64363 1.64871 1.65944 1.67443 Beta virt. eigenvalues -- 1.68325 1.68599 1.69781 1.70496 1.71024 Beta virt. eigenvalues -- 1.72260 1.73204 1.73843 1.74160 1.75645 Beta virt. eigenvalues -- 1.76375 1.77070 1.78093 1.79096 1.79951 Beta virt. eigenvalues -- 1.81236 1.82028 1.82519 1.83052 1.83637 Beta virt. eigenvalues -- 1.84641 1.84952 1.85066 1.86212 1.86951 Beta virt. eigenvalues -- 1.87843 1.89494 1.89979 1.91753 1.93218 Beta virt. eigenvalues -- 1.94015 1.94823 1.95840 1.96547 1.97674 Beta virt. eigenvalues -- 1.99503 2.00730 2.01295 2.02022 2.03631 Beta virt. eigenvalues -- 2.05527 2.06238 2.07202 2.07940 2.08788 Beta virt. eigenvalues -- 2.09502 2.10451 2.11229 2.11844 2.12369 Beta virt. eigenvalues -- 2.13258 2.14849 2.16158 2.17496 2.17935 Beta virt. eigenvalues -- 2.19468 2.20219 2.21279 2.22149 2.23586 Beta virt. eigenvalues -- 2.23776 2.25354 2.26180 2.27929 2.28820 Beta virt. eigenvalues -- 2.30874 2.32033 2.34325 2.34485 2.35400 Beta virt. eigenvalues -- 2.36760 2.38113 2.38662 2.40752 2.41845 Beta virt. eigenvalues -- 2.43288 2.45943 2.46291 2.47057 2.47968 Beta virt. eigenvalues -- 2.49547 2.50137 2.52346 2.53289 2.55419 Beta virt. eigenvalues -- 2.56083 2.57048 2.59217 2.61749 2.63746 Beta virt. eigenvalues -- 2.64753 2.65602 2.66620 2.69209 2.70624 Beta virt. eigenvalues -- 2.71422 2.74292 2.75246 2.78515 2.78697 Beta virt. eigenvalues -- 2.81680 2.83523 2.84876 2.86807 2.88751 Beta virt. eigenvalues -- 2.90667 2.94118 2.94588 2.94905 2.96415 Beta virt. eigenvalues -- 2.98084 2.98973 3.01336 3.04252 3.05693 Beta virt. eigenvalues -- 3.06714 3.12301 3.14880 3.15512 3.17418 Beta virt. eigenvalues -- 3.18358 3.20064 3.20253 3.23331 3.24751 Beta virt. eigenvalues -- 3.25382 3.28747 3.29610 3.31441 3.32269 Beta virt. eigenvalues -- 3.33587 3.34880 3.36256 3.38131 3.42048 Beta virt. eigenvalues -- 3.43681 3.43919 3.44884 3.45708 3.46505 Beta virt. eigenvalues -- 3.47155 3.48253 3.49909 3.50120 3.51744 Beta virt. eigenvalues -- 3.53042 3.53754 3.54310 3.55911 3.57622 Beta virt. eigenvalues -- 3.59336 3.61532 3.62138 3.63071 3.65442 Beta virt. eigenvalues -- 3.66222 3.67181 3.69136 3.70315 3.70805 Beta virt. eigenvalues -- 3.71821 3.73502 3.73698 3.74654 3.76716 Beta virt. eigenvalues -- 3.78342 3.81305 3.82096 3.83549 3.84969 Beta virt. eigenvalues -- 3.86251 3.86592 3.87531 3.87864 3.91236 Beta virt. eigenvalues -- 3.92979 3.95029 3.95848 3.97202 3.98537 Beta virt. eigenvalues -- 3.99308 4.00796 4.01473 4.01839 4.03421 Beta virt. eigenvalues -- 4.03632 4.04819 4.06255 4.06807 4.08276 Beta virt. eigenvalues -- 4.10192 4.11685 4.12125 4.13587 4.15467 Beta virt. eigenvalues -- 4.16444 4.18129 4.20701 4.22163 4.22908 Beta virt. eigenvalues -- 4.26135 4.26460 4.28162 4.29715 4.33923 Beta virt. eigenvalues -- 4.34499 4.35023 4.36022 4.37426 4.40249 Beta virt. eigenvalues -- 4.40934 4.42576 4.43508 4.44641 4.47396 Beta virt. eigenvalues -- 4.48460 4.49681 4.52710 4.55042 4.55598 Beta virt. eigenvalues -- 4.56154 4.57926 4.58709 4.60500 4.61071 Beta virt. eigenvalues -- 4.61899 4.63010 4.65566 4.66148 4.66918 Beta virt. eigenvalues -- 4.68314 4.69837 4.75040 4.76321 4.77508 Beta virt. eigenvalues -- 4.78397 4.80914 4.81955 4.84072 4.84291 Beta virt. eigenvalues -- 4.86795 4.89349 4.91705 4.93395 4.96211 Beta virt. eigenvalues -- 4.96502 4.97916 4.98836 4.99681 5.01536 Beta virt. eigenvalues -- 5.02540 5.03401 5.04665 5.07951 5.08558 Beta virt. eigenvalues -- 5.10601 5.12126 5.13536 5.15076 5.17064 Beta virt. eigenvalues -- 5.17432 5.19590 5.20705 5.21796 5.24170 Beta virt. eigenvalues -- 5.24320 5.26364 5.26524 5.27254 5.31138 Beta virt. eigenvalues -- 5.32491 5.35549 5.38037 5.39680 5.42259 Beta virt. eigenvalues -- 5.46125 5.47491 5.49274 5.52384 5.53397 Beta virt. eigenvalues -- 5.56836 5.58681 5.60868 5.62916 5.64894 Beta virt. eigenvalues -- 5.67374 5.73589 5.80218 5.80680 5.83218 Beta virt. eigenvalues -- 5.84943 5.86182 5.89553 5.90968 5.92469 Beta virt. eigenvalues -- 5.94386 5.97859 6.00105 6.04169 6.05549 Beta virt. eigenvalues -- 6.06781 6.15436 6.22062 6.27940 6.30495 Beta virt. eigenvalues -- 6.32514 6.33512 6.34679 6.36995 6.39895 Beta virt. eigenvalues -- 6.43670 6.47014 6.49702 6.51204 6.51799 Beta virt. eigenvalues -- 6.54933 6.56022 6.59346 6.60719 6.63227 Beta virt. eigenvalues -- 6.65625 6.66823 6.68858 6.71622 6.73320 Beta virt. eigenvalues -- 6.79153 6.80322 6.84934 6.85617 6.89173 Beta virt. eigenvalues -- 6.89987 6.94601 6.99248 7.01982 7.02555 Beta virt. eigenvalues -- 7.02966 7.03996 7.08950 7.09554 7.15646 Beta virt. eigenvalues -- 7.19821 7.20644 7.21316 7.25666 7.31279 Beta virt. eigenvalues -- 7.35025 7.37644 7.44336 7.46149 7.61024 Beta virt. eigenvalues -- 7.72062 7.77554 7.84324 7.93045 8.15615 Beta virt. eigenvalues -- 8.28587 8.34324 13.31045 14.86287 15.36475 Beta virt. eigenvalues -- 15.63705 17.18539 17.43627 17.60541 17.89137 Beta virt. eigenvalues -- 19.03255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.357782 0.373998 -0.002088 -0.014553 0.023853 0.000792 2 C 0.373998 6.241542 0.407026 0.438029 -0.313209 -0.132353 3 H -0.002088 0.407026 0.397481 0.001614 -0.030813 -0.015534 4 H -0.014553 0.438029 0.001614 0.388483 -0.062219 -0.020838 5 C 0.023853 -0.313209 -0.030813 -0.062219 5.667511 0.394846 6 H 0.000792 -0.132353 -0.015534 -0.020838 0.394846 0.529661 7 C 0.004659 0.081813 -0.023606 0.007139 -0.116126 -0.050293 8 H -0.003979 -0.066935 -0.033141 -0.005816 -0.024863 0.039773 9 H -0.010631 0.038124 0.006955 0.002939 -0.000928 -0.033576 10 C -0.000064 -0.010661 0.013763 -0.000834 0.037223 0.042403 11 H -0.000284 -0.000153 0.001363 0.000199 0.062476 -0.019359 12 C 0.000910 -0.008926 -0.000686 -0.000671 -0.035096 0.001727 13 H -0.000091 -0.000313 0.000361 0.000010 0.006858 0.000012 14 H 0.000659 -0.000585 -0.000415 -0.000198 -0.003350 0.000519 15 H 0.000013 0.000441 -0.000029 0.000011 -0.004248 -0.000690 16 O -0.010081 0.100770 0.027938 0.028814 -0.199555 -0.098988 17 O 0.001205 -0.017260 -0.003287 -0.005284 -0.005417 -0.017498 18 H 0.000469 0.006910 -0.000127 -0.000710 -0.024583 0.009280 19 O 0.000556 0.001609 -0.001274 0.000249 -0.017726 -0.008561 20 O 0.000200 0.003430 -0.000520 -0.000013 0.010985 -0.001159 7 8 9 10 11 12 1 H 0.004659 -0.003979 -0.010631 -0.000064 -0.000284 0.000910 2 C 0.081813 -0.066935 0.038124 -0.010661 -0.000153 -0.008926 3 H -0.023606 -0.033141 0.006955 0.013763 0.001363 -0.000686 4 H 0.007139 -0.005816 0.002939 -0.000834 0.000199 -0.000671 5 C -0.116126 -0.024863 -0.000928 0.037223 0.062476 -0.035096 6 H -0.050293 0.039773 -0.033576 0.042403 -0.019359 0.001727 7 C 6.204708 0.369052 0.327136 -0.348218 -0.046635 0.018458 8 H 0.369052 0.657028 -0.060167 -0.054926 -0.005589 -0.045871 9 H 0.327136 -0.060167 0.474758 -0.053282 0.036008 -0.052259 10 C -0.348218 -0.054926 -0.053282 6.260063 0.129653 -0.273104 11 H -0.046635 -0.005589 0.036008 0.129653 0.721008 -0.264722 12 C 0.018458 -0.045871 -0.052259 -0.273104 -0.264722 6.602818 13 H -0.030465 -0.027399 -0.001161 -0.038029 0.003278 0.389635 14 H 0.011419 0.005258 -0.014071 -0.025866 -0.017113 0.445012 15 H 0.002624 -0.000117 -0.000617 -0.024462 -0.050197 0.463065 16 O 0.121304 -0.003354 -0.004742 -0.003391 -0.006213 0.003346 17 O -0.022777 -0.008909 0.004689 -0.007681 -0.009895 0.001434 18 H 0.022544 0.000610 -0.000759 0.006637 -0.022807 0.002725 19 O 0.105342 -0.023540 0.005450 -0.242593 0.034284 0.038233 20 O -0.004062 -0.011970 0.009580 -0.113724 -0.001637 0.006280 13 14 15 16 17 18 1 H -0.000091 0.000659 0.000013 -0.010081 0.001205 0.000469 2 C -0.000313 -0.000585 0.000441 0.100770 -0.017260 0.006910 3 H 0.000361 -0.000415 -0.000029 0.027938 -0.003287 -0.000127 4 H 0.000010 -0.000198 0.000011 0.028814 -0.005284 -0.000710 5 C 0.006858 -0.003350 -0.004248 -0.199555 -0.005417 -0.024583 6 H 0.000012 0.000519 -0.000690 -0.098988 -0.017498 0.009280 7 C -0.030465 0.011419 0.002624 0.121304 -0.022777 0.022544 8 H -0.027399 0.005258 -0.000117 -0.003354 -0.008909 0.000610 9 H -0.001161 -0.014071 -0.000617 -0.004742 0.004689 -0.000759 10 C -0.038029 -0.025866 -0.024462 -0.003391 -0.007681 0.006637 11 H 0.003278 -0.017113 -0.050197 -0.006213 -0.009895 -0.022807 12 C 0.389635 0.445012 0.463065 0.003346 0.001434 0.002725 13 H 0.399632 -0.012889 -0.020250 -0.000318 -0.000213 0.000058 14 H -0.012889 0.369050 0.008895 0.000628 -0.000250 -0.000025 15 H -0.020250 0.008895 0.391987 0.000477 0.001250 0.000527 16 O -0.000318 0.000628 0.000477 8.685176 -0.157095 0.019324 17 O -0.000213 -0.000250 0.001250 -0.157095 8.495376 0.173516 18 H 0.000058 -0.000025 0.000527 0.019324 0.173516 0.551385 19 O 0.020517 -0.007227 -0.019427 0.000958 -0.009504 -0.004264 20 O 0.023600 -0.001443 0.000892 -0.003219 0.006165 0.002948 19 20 1 H 0.000556 0.000200 2 C 0.001609 0.003430 3 H -0.001274 -0.000520 4 H 0.000249 -0.000013 5 C -0.017726 0.010985 6 H -0.008561 -0.001159 7 C 0.105342 -0.004062 8 H -0.023540 -0.011970 9 H 0.005450 0.009580 10 C -0.242593 -0.113724 11 H 0.034284 -0.001637 12 C 0.038233 0.006280 13 H 0.020517 0.023600 14 H -0.007227 -0.001443 15 H -0.019427 0.000892 16 O 0.000958 -0.003219 17 O -0.009504 0.006165 18 H -0.004264 0.002948 19 O 8.581225 -0.228661 20 O -0.228661 8.706480 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000138 -0.000757 0.000240 0.000008 0.000254 0.000421 2 C -0.000757 0.003551 -0.000899 -0.000201 0.002341 -0.004573 3 H 0.000240 -0.000899 0.000416 -0.000071 -0.000102 0.000607 4 H 0.000008 -0.000201 -0.000071 0.000648 -0.001308 0.000796 5 C 0.000254 0.002341 -0.000102 -0.001308 0.006331 -0.003764 6 H 0.000421 -0.004573 0.000607 0.000796 -0.003764 0.009450 7 C 0.000583 -0.006190 0.000697 0.000680 -0.002850 0.003887 8 H 0.000080 -0.005707 0.000805 0.000393 0.002686 0.002326 9 H -0.001072 0.005760 -0.001367 -0.000386 -0.002481 -0.006988 10 C 0.000051 0.005728 -0.000328 -0.000480 -0.003892 -0.000929 11 H 0.000007 0.000911 -0.000061 -0.000040 0.000886 -0.001697 12 C 0.000071 0.000833 -0.000156 0.000009 0.001944 -0.000117 13 H 0.000027 0.000387 -0.000017 0.000000 0.000921 -0.000211 14 H -0.000017 -0.000214 0.000000 -0.000011 -0.000696 0.000188 15 H -0.000001 0.000029 -0.000009 0.000003 0.000150 -0.000019 16 O 0.000034 0.000330 -0.000024 -0.000021 -0.000433 0.000546 17 O -0.000048 -0.000404 0.000008 0.000126 -0.000383 0.000161 18 H 0.000018 0.000364 -0.000016 -0.000037 0.000923 -0.000487 19 O 0.000001 -0.002917 0.000314 0.000124 -0.004184 0.001536 20 O -0.000091 0.000270 -0.000058 -0.000013 0.004487 -0.000733 7 8 9 10 11 12 1 H 0.000583 0.000080 -0.001072 0.000051 0.000007 0.000071 2 C -0.006190 -0.005707 0.005760 0.005728 0.000911 0.000833 3 H 0.000697 0.000805 -0.001367 -0.000328 -0.000061 -0.000156 4 H 0.000680 0.000393 -0.000386 -0.000480 -0.000040 0.000009 5 C -0.002850 0.002686 -0.002481 -0.003892 0.000886 0.001944 6 H 0.003887 0.002326 -0.006988 -0.000929 -0.001697 -0.000117 7 C 0.034448 0.005618 -0.020305 -0.000408 0.000390 0.003525 8 H 0.005618 0.001406 -0.010558 -0.004263 -0.001735 0.004521 9 H -0.020305 -0.010558 0.038393 -0.001016 0.005680 -0.002166 10 C -0.000408 -0.004263 -0.001016 -0.041647 -0.014413 0.022979 11 H 0.000390 -0.001735 0.005680 -0.014413 0.014312 -0.004999 12 C 0.003525 0.004521 -0.002166 0.022979 -0.004999 -0.007651 13 H -0.001802 -0.001483 0.002872 0.010166 0.001460 -0.009329 14 H 0.000922 0.001099 -0.004217 -0.002362 -0.003222 0.006487 15 H 0.000345 -0.000181 0.000645 -0.001919 0.000483 0.000967 16 O 0.001344 0.000379 -0.000114 -0.001550 -0.000595 -0.000465 17 O -0.000079 0.000030 0.000170 0.000205 0.000271 0.000005 18 H -0.000941 -0.000457 0.000441 -0.000269 0.000808 -0.000164 19 O 0.003631 0.007184 -0.007864 0.014553 0.006292 -0.015027 20 O -0.008303 -0.005752 0.003410 0.012617 0.000686 -0.001060 13 14 15 16 17 18 1 H 0.000027 -0.000017 -0.000001 0.000034 -0.000048 0.000018 2 C 0.000387 -0.000214 0.000029 0.000330 -0.000404 0.000364 3 H -0.000017 0.000000 -0.000009 -0.000024 0.000008 -0.000016 4 H 0.000000 -0.000011 0.000003 -0.000021 0.000126 -0.000037 5 C 0.000921 -0.000696 0.000150 -0.000433 -0.000383 0.000923 6 H -0.000211 0.000188 -0.000019 0.000546 0.000161 -0.000487 7 C -0.001802 0.000922 0.000345 0.001344 -0.000079 -0.000941 8 H -0.001483 0.001099 -0.000181 0.000379 0.000030 -0.000457 9 H 0.002872 -0.004217 0.000645 -0.000114 0.000170 0.000441 10 C 0.010166 -0.002362 -0.001919 -0.001550 0.000205 -0.000269 11 H 0.001460 -0.003222 0.000483 -0.000595 0.000271 0.000808 12 C -0.009329 0.006487 0.000967 -0.000465 0.000005 -0.000164 13 H 0.000515 -0.001147 0.000692 -0.000109 0.000044 0.000047 14 H -0.001147 0.003405 -0.002346 0.000060 -0.000056 -0.000024 15 H 0.000692 -0.002346 0.002470 -0.000008 0.000041 -0.000001 16 O -0.000109 0.000060 -0.000008 -0.001174 0.000443 -0.000190 17 O 0.000044 -0.000056 0.000041 0.000443 0.004669 0.000423 18 H 0.000047 -0.000024 -0.000001 -0.000190 0.000423 -0.000357 19 O -0.000533 -0.000297 -0.000142 0.001784 -0.002324 -0.002791 20 O -0.005883 0.002259 -0.001406 0.000272 0.000580 0.001469 19 20 1 H 0.000001 -0.000091 2 C -0.002917 0.000270 3 H 0.000314 -0.000058 4 H 0.000124 -0.000013 5 C -0.004184 0.004487 6 H 0.001536 -0.000733 7 C 0.003631 -0.008303 8 H 0.007184 -0.005752 9 H -0.007864 0.003410 10 C 0.014553 0.012617 11 H 0.006292 0.000686 12 C -0.015027 -0.001060 13 H -0.000533 -0.005883 14 H -0.000297 0.002259 15 H -0.000142 -0.001406 16 O 0.001784 0.000272 17 O -0.002324 0.000580 18 H -0.002791 0.001469 19 O 0.428383 -0.158855 20 O -0.158855 0.878975 Mulliken charges and spin densities: 1 2 1 H 0.276673 -0.000051 2 C -1.143296 -0.001357 3 H 0.255020 -0.000020 4 H 0.243651 0.000218 5 C 0.634382 0.000829 6 H 0.379837 0.000402 7 C -0.634016 0.015192 8 H 0.304856 -0.003607 9 H 0.326555 -0.001165 10 C 0.707094 -0.007176 11 H 0.456333 0.005422 12 C -1.292307 0.000207 13 H 0.287167 -0.003383 14 H 0.241992 -0.000189 15 H 0.249855 -0.000209 16 O -0.501780 0.000510 17 O -0.418566 0.003881 18 H 0.256345 -0.001240 19 O -0.225645 0.268866 20 O -0.404150 0.722869 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.367952 -0.001209 5 C 1.014219 0.001231 7 C -0.002605 0.010420 10 C 1.163427 -0.001754 12 C -0.513293 -0.003573 16 O -0.501780 0.000510 17 O -0.162221 0.002641 19 O -0.225645 0.268866 20 O -0.404150 0.722869 Electronic spatial extent (au): = 1380.5695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8238 Y= -3.5364 Z= -1.4524 Tot= 3.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0104 YY= -54.9527 ZZ= -55.8137 XY= -2.3039 XZ= 3.7289 YZ= 0.2440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4181 YY= 0.6395 ZZ= -0.2214 XY= -2.3039 XZ= 3.7289 YZ= 0.2440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6158 YYY= 13.0065 ZZZ= 0.8963 XYY= -5.8617 XXY= -9.0712 XXZ= -5.1742 XZZ= 0.0332 YZZ= 0.6453 YYZ= 0.1470 XYZ= 3.6803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.3795 YYYY= -464.2203 ZZZZ= -204.9592 XXXY= -3.4424 XXXZ= -1.0930 YYYX= -8.6459 YYYZ= 6.9577 ZZZX= -3.4493 ZZZY= -1.5142 XXYY= -272.5400 XXZZ= -215.2665 YYZZ= -119.6098 XXYZ= -2.4887 YYXZ= 4.2479 ZZXY= 1.0487 N-N= 5.037973495462D+02 E-N=-2.174272898806D+03 KE= 4.946869387122D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02603 0.00929 0.00868 2 C(13) 0.00040 0.45207 0.16131 0.15079 3 H(1) -0.00001 -0.03019 -0.01077 -0.01007 4 H(1) 0.00004 0.18131 0.06470 0.06048 5 C(13) -0.00048 -0.54200 -0.19340 -0.18079 6 H(1) 0.00012 0.54453 0.19430 0.18164 7 C(13) 0.00343 3.86127 1.37780 1.28798 8 H(1) -0.00028 -1.24697 -0.44495 -0.41594 9 H(1) -0.00024 -1.06304 -0.37932 -0.35459 10 C(13) -0.00910 -10.22763 -3.64947 -3.41157 11 H(1) -0.00029 -1.30106 -0.46425 -0.43399 12 C(13) 0.00255 2.86175 1.02114 0.95458 13 H(1) -0.00003 -0.11865 -0.04234 -0.03958 14 H(1) -0.00047 -2.08103 -0.74256 -0.69416 15 H(1) -0.00024 -1.06731 -0.38084 -0.35601 16 O(17) -0.00010 0.06203 0.02213 0.02069 17 O(17) 0.00021 -0.12440 -0.04439 -0.04150 18 H(1) -0.00031 -1.38723 -0.49500 -0.46273 19 O(17) 0.03979 -24.12233 -8.60745 -8.04634 20 O(17) 0.03827 -23.20069 -8.27858 -7.73892 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000839 0.000112 -0.000951 2 Atom 0.002128 -0.000735 -0.001393 3 Atom 0.001926 -0.000663 -0.001263 4 Atom 0.001436 -0.000627 -0.000809 5 Atom 0.003729 -0.001583 -0.002146 6 Atom 0.001740 -0.001259 -0.000481 7 Atom -0.000056 0.001166 -0.001110 8 Atom 0.000491 0.005693 -0.006184 9 Atom -0.001721 0.003854 -0.002133 10 Atom -0.005542 0.005421 0.000122 11 Atom -0.005060 -0.003591 0.008650 12 Atom -0.001513 0.008565 -0.007052 13 Atom -0.005492 0.010039 -0.004547 14 Atom -0.002853 0.003323 -0.000470 15 Atom 0.000029 -0.000272 0.000243 16 Atom 0.007443 -0.003572 -0.003871 17 Atom 0.018334 -0.008850 -0.009484 18 Atom 0.007087 -0.002092 -0.004996 19 Atom 1.328367 -0.735174 -0.593193 20 Atom 2.650307 -1.510059 -1.140248 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001431 -0.000309 0.000220 2 Atom -0.001668 -0.000094 0.000100 3 Atom -0.001656 0.000527 -0.000246 4 Atom -0.000738 -0.000303 0.000076 5 Atom -0.003185 -0.002095 0.000909 6 Atom -0.001610 -0.002491 0.000987 7 Atom -0.015376 0.007967 -0.006190 8 Atom -0.011935 -0.000356 -0.000432 9 Atom -0.003284 -0.000754 0.002468 10 Atom -0.004705 -0.002885 0.009284 11 Atom -0.002765 -0.005031 0.009502 12 Atom 0.014048 -0.001875 0.004070 13 Atom 0.006046 0.001041 0.003809 14 Atom 0.001088 0.000225 0.004095 15 Atom 0.005230 0.005498 0.005383 16 Atom 0.000305 -0.001641 0.000473 17 Atom 0.014152 -0.012433 -0.006372 18 Atom 0.010539 -0.009008 -0.005035 19 Atom 0.111126 0.683917 0.074038 20 Atom 0.238598 1.326123 0.076066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.542 -0.193 -0.181 0.5149 0.5204 0.6812 1 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 -0.3482 -0.5992 0.7209 Bcc 0.0020 1.067 0.381 0.356 0.7833 -0.6085 -0.1273 Baa -0.0015 -0.204 -0.073 -0.068 0.3765 0.8454 -0.3789 2 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.1832 0.3330 0.9250 Bcc 0.0029 0.389 0.139 0.130 0.9081 -0.4176 -0.0295 Baa -0.0015 -0.785 -0.280 -0.262 0.4461 0.8921 -0.0723 3 H(1) Bbb -0.0013 -0.718 -0.256 -0.239 -0.0945 0.1273 0.9874 Bcc 0.0028 1.503 0.536 0.501 0.8900 -0.4336 0.1411 Baa -0.0009 -0.468 -0.167 -0.156 0.3185 0.7728 0.5489 4 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.0712 -0.5580 0.8268 Bcc 0.0017 0.913 0.326 0.305 0.9453 -0.3024 -0.1227 Baa -0.0031 -0.414 -0.148 -0.138 0.4648 0.8622 0.2015 5 C(13) Bbb -0.0028 -0.373 -0.133 -0.125 0.1544 -0.3030 0.9404 Bcc 0.0059 0.788 0.281 0.263 0.8719 -0.4060 -0.2739 Baa -0.0021 -1.126 -0.402 -0.376 0.5957 0.2368 0.7675 6 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 0.1371 0.9116 -0.3876 Bcc 0.0040 2.150 0.767 0.717 0.7914 -0.3361 -0.5106 Baa -0.0150 -2.017 -0.720 -0.673 0.7438 0.6547 -0.1346 7 C(13) Bbb -0.0055 -0.741 -0.265 -0.247 -0.1881 0.3983 0.8978 Bcc 0.0206 2.758 0.984 0.920 -0.6414 0.6425 -0.4194 Baa -0.0092 -4.920 -1.756 -1.641 0.7659 0.6180 0.1776 8 H(1) Bbb -0.0061 -3.247 -1.159 -1.083 -0.1416 -0.1074 0.9841 Bcc 0.0153 8.167 2.914 2.724 -0.6272 0.7788 -0.0053 Baa -0.0035 -1.843 -0.658 -0.615 0.7050 0.4899 -0.5127 9 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.5915 -0.0073 0.8063 Bcc 0.0062 3.288 1.173 1.097 -0.3913 0.8717 0.2949 Baa -0.0075 -1.007 -0.359 -0.336 0.7455 0.5459 -0.3824 10 C(13) Bbb -0.0065 -0.868 -0.310 -0.289 0.6088 -0.3244 0.7239 Bcc 0.0140 1.875 0.669 0.625 -0.2711 0.7725 0.5742 Baa -0.0088 -4.681 -1.670 -1.561 0.0081 0.8789 -0.4770 11 H(1) Bbb -0.0067 -3.557 -1.269 -1.187 0.9629 0.1218 0.2407 Bcc 0.0154 8.238 2.940 2.748 -0.2697 0.4612 0.8453 Baa -0.0137 -1.840 -0.656 -0.614 0.6814 -0.5232 0.5118 12 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.4667 0.2280 0.8545 Bcc 0.0187 2.503 0.893 0.835 0.5638 0.8211 0.0889 Baa -0.0076 -4.053 -1.446 -1.352 0.9325 -0.3436 0.1107 13 H(1) Bbb -0.0054 -2.883 -1.029 -0.962 -0.1776 -0.1696 0.9694 Bcc 0.0130 6.936 2.475 2.314 0.3143 0.9237 0.2192 Baa -0.0034 -1.829 -0.653 -0.610 0.6514 -0.4675 0.5976 14 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.7499 0.2763 -0.6011 Bcc 0.0061 3.233 1.154 1.079 0.1159 0.8397 0.5305 Baa -0.0054 -2.883 -1.029 -0.962 -0.0938 -0.6734 0.7333 15 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 0.8107 -0.4791 -0.3363 Bcc 0.0107 5.734 2.046 1.913 0.5778 0.5629 0.5909 Baa -0.0044 0.320 0.114 0.107 0.1302 -0.5203 0.8440 16 O(17) Bbb -0.0033 0.236 0.084 0.079 0.0550 0.8537 0.5178 Bcc 0.0077 -0.556 -0.198 -0.185 0.9900 0.0210 -0.1398 Baa -0.0156 1.131 0.404 0.377 -0.1145 0.7965 0.5937 17 O(17) Bbb -0.0137 0.994 0.355 0.331 0.4922 -0.4737 0.7303 Bcc 0.0294 -2.125 -0.758 -0.709 0.8629 0.3759 -0.3378 Baa -0.0100 -5.316 -1.897 -1.773 0.5830 -0.2967 0.7564 18 H(1) Bbb -0.0085 -4.558 -1.626 -1.520 -0.2538 0.8178 0.5164 Bcc 0.0185 9.874 3.523 3.294 0.7718 0.4931 -0.4015 Baa -0.8275 59.879 21.366 19.973 -0.2593 -0.3947 0.8815 19 O(17) Bbb -0.7266 52.577 18.761 17.538 -0.1697 0.9171 0.3607 Bcc 1.5541 -112.456 -40.127 -37.511 0.9508 0.0560 0.3048 Baa -1.5581 112.746 40.231 37.608 -0.2992 -0.0243 0.9539 20 O(17) Bbb -1.5237 110.254 39.341 36.777 -0.0592 0.9982 0.0069 Bcc 3.0818 -223.000 -79.572 -74.385 0.9524 0.0545 0.3001 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243481 0.003943197 0.000838634 2 6 -0.001011898 0.000207888 -0.000680277 3 1 -0.000282546 0.000022778 -0.003821608 4 1 -0.003780710 -0.001192579 0.000732614 5 6 0.000552996 0.004614804 0.002218663 6 1 -0.000909238 -0.000223965 0.003284086 7 6 -0.000272850 0.000161748 -0.000832863 8 1 0.000508702 0.000275562 -0.003309871 9 1 -0.000025953 0.003754383 0.000971154 10 6 -0.000979594 0.004377748 0.003777922 11 1 -0.000189318 -0.001194017 0.003038733 12 6 0.001114390 0.000331685 -0.000238779 13 1 0.001377745 0.001240008 -0.003133937 14 1 -0.000008525 0.003327140 0.002218687 15 1 0.003446396 -0.001609477 0.001500838 16 8 -0.008046563 0.001856643 -0.012863035 17 8 -0.002607015 -0.007588149 0.015863559 18 1 0.009439368 -0.003823368 -0.005028776 19 8 -0.004529177 -0.008679450 0.015686990 20 8 0.006447270 0.000197421 -0.020222733 ------------------------------------------------------------------- Cartesian Forces: Max 0.020222733 RMS 0.005287948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021168811 RMS 0.003889063 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00368 0.00378 0.00462 0.00493 Eigenvalues --- 0.00583 0.01204 0.03053 0.03768 0.04275 Eigenvalues --- 0.04618 0.04720 0.04753 0.05611 0.05612 Eigenvalues --- 0.05647 0.05787 0.07414 0.07903 0.09104 Eigenvalues --- 0.12760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16235 0.17223 Eigenvalues --- 0.19756 0.19791 0.22023 0.25000 0.25000 Eigenvalues --- 0.28581 0.29415 0.29486 0.30082 0.33384 Eigenvalues --- 0.33831 0.33886 0.33960 0.34123 0.34151 Eigenvalues --- 0.34179 0.34248 0.34296 0.34350 0.34371 Eigenvalues --- 0.37749 0.40013 0.51855 0.61188 RFO step: Lambda=-3.72938072D-03 EMin= 2.46088152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04812532 RMS(Int)= 0.00145388 Iteration 2 RMS(Cart)= 0.00141217 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07076 -0.00401 0.00000 -0.01162 -0.01162 2.05914 R2 2.07123 -0.00377 0.00000 -0.01092 -0.01092 2.06031 R3 2.06708 -0.00401 0.00000 -0.01154 -0.01154 2.05554 R4 2.89000 -0.00673 0.00000 -0.02254 -0.02254 2.86746 R5 2.07523 -0.00338 0.00000 -0.00985 -0.00985 2.06537 R6 2.90885 -0.00715 0.00000 -0.02468 -0.02468 2.88417 R7 2.71535 -0.00980 0.00000 -0.02426 -0.02426 2.69109 R8 2.07398 -0.00335 0.00000 -0.00975 -0.00975 2.06423 R9 2.07616 -0.00388 0.00000 -0.01133 -0.01133 2.06483 R10 2.89146 -0.00729 0.00000 -0.02448 -0.02448 2.86698 R11 2.06833 -0.00322 0.00000 -0.00930 -0.00930 2.05903 R12 2.87801 -0.00675 0.00000 -0.02215 -0.02215 2.85586 R13 2.81682 -0.00980 0.00000 -0.02903 -0.02903 2.78779 R14 2.06743 -0.00358 0.00000 -0.01030 -0.01030 2.05713 R15 2.07029 -0.00396 0.00000 -0.01147 -0.01147 2.05882 R16 2.06913 -0.00406 0.00000 -0.01171 -0.01171 2.05742 R17 2.74733 -0.01711 0.00000 -0.04488 -0.04488 2.70245 R18 1.84738 -0.01133 0.00000 -0.02170 -0.02170 1.82568 R19 2.50013 -0.02117 0.00000 -0.03439 -0.03439 2.46574 A1 1.88972 0.00052 0.00000 0.00219 0.00218 1.89190 A2 1.89720 0.00045 0.00000 0.00340 0.00340 1.90060 A3 1.92540 -0.00041 0.00000 -0.00270 -0.00271 1.92269 A4 1.89205 0.00064 0.00000 0.00424 0.00423 1.89628 A5 1.93341 -0.00083 0.00000 -0.00542 -0.00543 1.92798 A6 1.92509 -0.00031 0.00000 -0.00137 -0.00137 1.92372 A7 1.91782 0.00035 0.00000 0.00384 0.00383 1.92165 A8 1.94116 -0.00102 0.00000 -0.00637 -0.00637 1.93479 A9 1.82423 0.00086 0.00000 0.00393 0.00391 1.82813 A10 1.92099 0.00024 0.00000 -0.00032 -0.00031 1.92068 A11 1.87184 -0.00002 0.00000 0.00338 0.00337 1.87521 A12 1.98424 -0.00034 0.00000 -0.00375 -0.00374 1.98049 A13 1.91827 0.00046 0.00000 0.00126 0.00125 1.91952 A14 1.86804 0.00020 0.00000 0.00085 0.00086 1.86890 A15 2.05160 -0.00119 0.00000 -0.00624 -0.00624 2.04536 A16 1.86114 -0.00005 0.00000 0.00306 0.00306 1.86420 A17 1.89004 0.00019 0.00000 -0.00090 -0.00091 1.88913 A18 1.86526 0.00048 0.00000 0.00292 0.00292 1.86818 A19 1.94147 0.00021 0.00000 0.00173 0.00174 1.94321 A20 1.98945 -0.00114 0.00000 -0.00915 -0.00918 1.98027 A21 1.92566 0.00018 0.00000 -0.00242 -0.00246 1.92320 A22 1.93547 0.00055 0.00000 0.00536 0.00537 1.94084 A23 1.75567 0.00021 0.00000 0.00874 0.00874 1.76441 A24 1.90174 0.00016 0.00000 -0.00220 -0.00225 1.89949 A25 1.93663 -0.00079 0.00000 -0.00536 -0.00537 1.93126 A26 1.91021 -0.00048 0.00000 -0.00287 -0.00288 1.90733 A27 1.93269 -0.00043 0.00000 -0.00217 -0.00218 1.93052 A28 1.89617 0.00054 0.00000 0.00236 0.00235 1.89852 A29 1.89784 0.00064 0.00000 0.00379 0.00379 1.90163 A30 1.88931 0.00059 0.00000 0.00462 0.00462 1.89392 A31 1.89936 -0.00328 0.00000 -0.01294 -0.01294 1.88642 A32 1.76125 -0.00084 0.00000 -0.00515 -0.00515 1.75610 A33 1.97208 -0.00388 0.00000 -0.01528 -0.01528 1.95680 D1 -1.12023 0.00016 0.00000 0.00139 0.00141 -1.11882 D2 1.01129 0.00002 0.00000 -0.00066 -0.00065 1.01063 D3 -3.12379 -0.00043 0.00000 -0.00629 -0.00630 -3.13009 D4 3.07080 0.00031 0.00000 0.00391 0.00392 3.07471 D5 -1.08088 0.00017 0.00000 0.00186 0.00186 -1.07902 D6 1.06723 -0.00028 0.00000 -0.00377 -0.00378 1.06344 D7 0.97592 0.00025 0.00000 0.00301 0.00302 0.97894 D8 3.10743 0.00011 0.00000 0.00096 0.00096 3.10840 D9 -1.02765 -0.00033 0.00000 -0.00467 -0.00468 -1.03233 D10 0.99606 0.00013 0.00000 -0.01959 -0.01958 0.97648 D11 -1.01854 -0.00015 0.00000 -0.02431 -0.02431 -1.04285 D12 -3.11541 -0.00015 0.00000 -0.02469 -0.02469 -3.14009 D13 3.12574 0.00005 0.00000 -0.01923 -0.01923 3.10651 D14 1.11113 -0.00023 0.00000 -0.02396 -0.02395 1.08718 D15 -0.98573 -0.00023 0.00000 -0.02434 -0.02433 -1.01007 D16 -1.05731 -0.00003 0.00000 -0.01766 -0.01767 -1.07498 D17 -3.07191 -0.00031 0.00000 -0.02239 -0.02239 -3.09431 D18 1.11441 -0.00031 0.00000 -0.02277 -0.02277 1.09163 D19 2.71439 0.00028 0.00000 -0.01302 -0.01301 2.70138 D20 0.67875 -0.00053 0.00000 -0.02077 -0.02078 0.65797 D21 -1.44889 -0.00060 0.00000 -0.02037 -0.02037 -1.46926 D22 0.62829 0.00000 0.00000 -0.01674 -0.01675 0.61154 D23 2.83229 0.00000 0.00000 -0.01540 -0.01542 2.81687 D24 -1.30471 -0.00047 0.00000 -0.02685 -0.02684 -1.33155 D25 2.81405 -0.00013 0.00000 -0.02063 -0.02063 2.79342 D26 -1.26513 -0.00013 0.00000 -0.01929 -0.01929 -1.28443 D27 0.88106 -0.00060 0.00000 -0.03073 -0.03072 0.85034 D28 -1.47003 0.00014 0.00000 -0.01605 -0.01605 -1.48608 D29 0.73397 0.00015 0.00000 -0.01471 -0.01472 0.71925 D30 2.88016 -0.00033 0.00000 -0.02615 -0.02614 2.85402 D31 0.94910 -0.00014 0.00000 -0.00461 -0.00460 0.94450 D32 -1.14331 0.00000 0.00000 -0.00233 -0.00232 -1.14563 D33 3.05841 -0.00015 0.00000 -0.00487 -0.00486 3.05355 D34 -3.12694 -0.00031 0.00000 -0.00515 -0.00515 -3.13210 D35 1.06383 -0.00017 0.00000 -0.00287 -0.00287 1.06096 D36 -1.01764 -0.00032 0.00000 -0.00541 -0.00541 -1.02305 D37 -1.21007 0.00031 0.00000 0.00672 0.00671 -1.20336 D38 2.98071 0.00045 0.00000 0.00900 0.00899 2.98970 D39 0.89924 0.00029 0.00000 0.00646 0.00645 0.90569 D40 -1.15207 0.00066 0.00000 0.02094 0.02094 -1.13113 D41 3.07973 0.00024 0.00000 0.01544 0.01544 3.09517 D42 1.04451 -0.00054 0.00000 0.00608 0.00607 1.05058 D43 1.81284 -0.00104 0.00000 -0.10905 -0.10905 1.70380 Item Value Threshold Converged? Maximum Force 0.021169 0.000450 NO RMS Force 0.003889 0.000300 NO Maximum Displacement 0.235011 0.001800 NO RMS Displacement 0.047928 0.001200 NO Predicted change in Energy=-1.924306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.483285 -2.277716 0.207117 2 6 0 2.533217 -1.222843 0.475597 3 1 0 2.416166 -1.136874 1.556149 4 1 0 3.511330 -0.835042 0.199744 5 6 0 1.441406 -0.448894 -0.239550 6 1 0 1.603177 -0.482493 -1.319938 7 6 0 0.064218 -1.011734 0.100995 8 1 0 -0.082187 -1.010675 1.183482 9 1 0 0.056827 -2.056805 -0.217872 10 6 0 -1.136373 -0.342503 -0.541205 11 1 0 -0.907181 -0.000680 -1.550085 12 6 0 -2.382544 -1.197276 -0.523634 13 1 0 -2.608542 -1.525808 0.489287 14 1 0 -2.225818 -2.074709 -1.150141 15 1 0 -3.233873 -0.641735 -0.913464 16 8 0 1.621486 0.900854 0.177241 17 8 0 1.078667 1.753910 -0.834073 18 1 0 0.206979 1.939657 -0.461218 19 8 0 -1.427078 0.937124 0.132859 20 8 0 -1.790167 0.766914 1.374524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089648 0.000000 3 H 1.768025 1.090268 0.000000 4 H 1.771508 1.087745 1.769271 0.000000 5 C 2.151653 1.517393 2.155923 2.150970 0.000000 6 H 2.515812 2.153378 3.059581 2.464705 1.092949 7 C 2.732372 2.506162 2.768536 3.453050 1.526239 8 H 3.023297 2.717803 2.529144 3.729873 2.159156 9 H 2.473280 2.703498 3.091909 3.687913 2.122006 10 C 4.172164 3.908295 4.201243 4.732097 2.597549 11 H 4.446112 4.175333 4.688737 4.825070 2.726584 12 C 5.037623 5.016355 5.230369 5.949138 3.906837 13 H 5.154773 5.150695 5.151422 6.165535 4.253590 14 H 4.904998 5.100697 5.454498 6.022776 4.113512 15 H 6.051284 5.960411 6.186040 6.839179 4.727535 16 O 3.293463 2.330312 2.585582 2.566194 1.424066 17 O 4.394432 3.562584 3.982297 3.699905 2.310278 18 H 4.838851 4.036138 4.291307 4.365153 2.697800 19 O 5.062771 4.524031 4.593228 5.247182 3.207482 20 O 5.375407 4.843434 4.620674 5.661470 3.811363 6 7 8 9 10 6 H 0.000000 7 C 2.160450 0.000000 8 H 3.063746 1.092343 0.000000 9 H 2.466619 1.092660 1.754283 0.000000 10 C 2.851519 1.517138 2.128922 2.113552 0.000000 11 H 2.566517 2.166082 3.028712 2.632823 1.089592 12 C 4.126862 2.532041 2.870664 2.604383 1.511254 13 H 4.701104 2.749306 2.670157 2.808242 2.151605 14 H 4.150324 2.817716 3.342622 2.465748 2.135001 15 H 4.856711 3.470365 3.803476 3.648970 2.151192 16 O 2.038511 2.467567 2.751174 3.369276 3.109322 17 O 2.347908 3.090670 3.614006 3.993170 3.063841 18 H 2.924650 3.007851 3.390149 4.006678 2.649386 19 O 3.648065 2.454186 2.589684 3.359852 1.475235 20 O 4.509537 2.867788 2.472553 3.731019 2.308304 11 12 13 14 15 11 H 0.000000 12 C 2.159199 0.000000 13 H 3.062627 1.088585 0.000000 14 H 2.490051 1.089479 1.770733 0.000000 15 H 2.495944 1.088739 1.772099 1.767938 0.000000 16 O 3.192268 4.574454 4.886634 5.041593 5.209964 17 O 2.744968 4.559150 5.109143 5.067331 4.933906 18 H 2.488350 4.068153 4.565092 4.744286 4.325225 19 O 1.995512 2.428902 2.754802 3.369750 2.617652 20 O 3.149952 2.794987 2.590358 3.826035 3.050158 16 17 18 19 20 16 O 0.000000 17 O 1.430075 0.000000 18 H 1.867504 0.966108 0.000000 19 O 3.049102 2.807286 2.007022 0.000000 20 O 3.618121 3.752635 2.955312 1.304813 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 1 0 2.466390 -2.286190 0.189318 2 6 0 2.519908 -1.235396 0.472693 3 1 0 2.394623 -1.163622 1.553357 4 1 0 3.502313 -0.849293 0.210026 5 6 0 1.438134 -0.445639 -0.240419 6 1 0 1.608422 -0.465300 -1.319841 7 6 0 0.055197 -1.005430 0.081335 8 1 0 -0.099919 -1.018420 1.162530 9 1 0 0.044677 -2.045968 -0.251946 10 6 0 -1.136512 -0.320776 -0.561151 11 1 0 -0.897335 0.033587 -1.563365 12 6 0 -2.387427 -1.168762 -0.565306 13 1 0 -2.623369 -1.509909 0.441158 14 1 0 -2.230444 -2.038369 -1.202568 15 1 0 -3.232545 -0.603194 -0.954230 16 8 0 1.622206 0.897236 0.196349 17 8 0 1.092217 1.767104 -0.807421 18 1 0 0.218577 1.952561 -0.439014 19 8 0 -1.425657 0.951074 0.128133 20 8 0 -1.799665 0.765854 1.364397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2688792 1.1390125 0.9344420 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 509.3007631314 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 = 509.2884765577 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009564 0.001283 0.002108 Ang= -1.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864650021 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000268274 -0.000099135 0.000272098 2 6 0.000294461 -0.001121059 -0.000582112 3 1 0.000024836 -0.000011459 0.000035459 4 1 0.000147118 -0.000174209 0.000141286 5 6 0.002533770 0.000393977 0.003061960 6 1 -0.000037159 -0.000150520 -0.000065007 7 6 0.000531425 -0.001219197 -0.000870961 8 1 0.000061184 -0.000195767 -0.000143338 9 1 -0.000086925 0.000090585 0.000305238 10 6 -0.001235185 0.001894205 0.000619853 11 1 0.000083220 -0.000803341 -0.000489019 12 6 -0.000618258 -0.000609586 -0.001123913 13 1 0.000087301 -0.000054647 -0.000078343 14 1 -0.000234547 0.000036227 0.000102910 15 1 -0.000297962 -0.000248351 0.000023167 16 8 -0.001959556 0.000985948 -0.006216261 17 8 -0.000030159 -0.001421442 0.005102110 18 1 0.000157571 0.003133467 -0.000591354 19 8 -0.000819782 -0.003371036 0.004275621 20 8 0.001130373 0.002945341 -0.003779395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216261 RMS 0.001660746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010593169 RMS 0.001562064 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-03 DEPred=-1.92D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3680D-01 Trust test= 7.64D-01 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00378 0.00378 0.00462 0.00492 Eigenvalues --- 0.00730 0.01238 0.03092 0.03850 0.04305 Eigenvalues --- 0.04708 0.04750 0.04795 0.05652 0.05653 Eigenvalues --- 0.05671 0.05816 0.07356 0.07826 0.09038 Eigenvalues --- 0.12715 0.15705 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16119 0.16223 0.17062 Eigenvalues --- 0.19572 0.19722 0.21963 0.22223 0.25062 Eigenvalues --- 0.28787 0.29450 0.29854 0.31101 0.33638 Eigenvalues --- 0.33850 0.33921 0.33999 0.34134 0.34166 Eigenvalues --- 0.34213 0.34277 0.34327 0.34361 0.35687 Eigenvalues --- 0.36757 0.41855 0.51396 0.57215 RFO step: Lambda=-2.34784966D-03 EMin= 2.55702309D-03 Quartic linear search produced a step of -0.18379. Iteration 1 RMS(Cart)= 0.09395186 RMS(Int)= 0.01556457 Iteration 2 RMS(Cart)= 0.02610048 RMS(Int)= 0.00193338 Iteration 3 RMS(Cart)= 0.00180989 RMS(Int)= 0.00001176 Iteration 4 RMS(Cart)= 0.00000609 RMS(Int)= 0.00001113 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00002 0.00214 -0.01050 -0.00836 2.05077 R2 2.06031 0.00003 0.00201 -0.00983 -0.00782 2.05248 R3 2.05554 0.00003 0.00212 -0.01039 -0.00827 2.04727 R4 2.86746 0.00118 0.00414 -0.01710 -0.01296 2.85450 R5 2.06537 0.00006 0.00181 -0.00879 -0.00697 2.05840 R6 2.88417 0.00157 0.00454 -0.01782 -0.01328 2.87089 R7 2.69109 0.00183 0.00446 -0.01820 -0.01374 2.67736 R8 2.06423 -0.00015 0.00179 -0.00921 -0.00742 2.05681 R9 2.06483 -0.00018 0.00208 -0.01071 -0.00863 2.05620 R10 2.86698 0.00161 0.00450 -0.01766 -0.01316 2.85382 R11 2.05903 0.00022 0.00171 -0.00791 -0.00620 2.05283 R12 2.85586 0.00136 0.00407 -0.01633 -0.01226 2.84359 R13 2.78779 -0.00020 0.00534 -0.02685 -0.02151 2.76628 R14 2.05713 -0.00007 0.00189 -0.00953 -0.00763 2.04949 R15 2.05882 -0.00012 0.00211 -0.01071 -0.00860 2.05021 R16 2.05742 0.00010 0.00215 -0.01039 -0.00823 2.04919 R17 2.70245 -0.00222 0.00825 -0.04563 -0.03738 2.66506 R18 1.82568 0.00023 0.00399 -0.01932 -0.01533 1.81035 R19 2.46574 -0.00430 0.00632 -0.03708 -0.03076 2.43498 A1 1.89190 -0.00023 -0.00040 0.00054 0.00014 1.89204 A2 1.90060 -0.00033 -0.00062 0.00198 0.00135 1.90196 A3 1.92269 0.00051 0.00050 0.00039 0.00089 1.92358 A4 1.89628 -0.00015 -0.00078 0.00269 0.00192 1.89820 A5 1.92798 -0.00013 0.00100 -0.00591 -0.00491 1.92306 A6 1.92372 0.00030 0.00025 0.00044 0.00069 1.92441 A7 1.92165 0.00000 -0.00070 -0.00101 -0.00176 1.91989 A8 1.93479 -0.00035 0.00117 -0.00784 -0.00669 1.92810 A9 1.82813 -0.00027 -0.00072 0.00411 0.00341 1.83155 A10 1.92068 -0.00036 0.00006 -0.00499 -0.00496 1.91571 A11 1.87521 0.00009 -0.00062 0.00683 0.00622 1.88143 A12 1.98049 0.00090 0.00069 0.00365 0.00435 1.98485 A13 1.91952 -0.00077 -0.00023 -0.00178 -0.00201 1.91750 A14 1.86890 0.00036 -0.00016 0.00289 0.00273 1.87162 A15 2.04536 0.00081 0.00115 -0.00188 -0.00073 2.04463 A16 1.86420 -0.00002 -0.00056 0.00011 -0.00045 1.86375 A17 1.88913 0.00043 0.00017 0.00403 0.00420 1.89333 A18 1.86818 -0.00087 -0.00054 -0.00331 -0.00385 1.86433 A19 1.94321 -0.00032 -0.00032 -0.00621 -0.00656 1.93665 A20 1.98027 0.00018 0.00169 -0.00486 -0.00320 1.97707 A21 1.92320 0.00005 0.00045 0.00327 0.00374 1.92694 A22 1.94084 -0.00037 -0.00099 -0.00196 -0.00299 1.93784 A23 1.76441 -0.00026 -0.00161 0.00418 0.00259 1.76700 A24 1.89949 0.00071 0.00041 0.00709 0.00752 1.90700 A25 1.93126 -0.00018 0.00099 -0.00606 -0.00507 1.92619 A26 1.90733 0.00024 0.00053 -0.00145 -0.00093 1.90640 A27 1.93052 0.00053 0.00040 0.00108 0.00148 1.93200 A28 1.89852 -0.00012 -0.00043 0.00084 0.00040 1.89892 A29 1.90163 -0.00016 -0.00070 0.00276 0.00207 1.90370 A30 1.89392 -0.00032 -0.00085 0.00301 0.00216 1.89609 A31 1.88642 0.01059 0.00238 0.02356 0.02594 1.91235 A32 1.75610 0.00406 0.00095 0.01634 0.01729 1.77338 A33 1.95680 0.00592 0.00281 0.00585 0.00866 1.96546 D1 -1.11882 0.00015 -0.00026 0.00270 0.00244 -1.11638 D2 1.01063 -0.00054 0.00012 -0.00953 -0.00940 1.00123 D3 -3.13009 0.00019 0.00116 -0.00694 -0.00578 -3.13587 D4 3.07471 0.00019 -0.00072 0.00554 0.00482 3.07953 D5 -1.07902 -0.00050 -0.00034 -0.00669 -0.00703 -1.08605 D6 1.06344 0.00023 0.00070 -0.00410 -0.00341 1.06004 D7 0.97894 0.00026 -0.00055 0.00570 0.00514 0.98408 D8 3.10840 -0.00043 -0.00018 -0.00654 -0.00671 3.10169 D9 -1.03233 0.00030 0.00086 -0.00394 -0.00308 -1.03541 D10 0.97648 0.00043 0.00360 0.07484 0.07842 1.05490 D11 -1.04285 0.00065 0.00447 0.07403 0.07849 -0.96436 D12 -3.14009 0.00098 0.00454 0.07734 0.08186 -3.05823 D13 3.10651 -0.00005 0.00353 0.06493 0.06848 -3.10820 D14 1.08718 0.00017 0.00440 0.06413 0.06855 1.15572 D15 -1.01007 0.00050 0.00447 0.06744 0.07192 -0.93814 D16 -1.07498 0.00042 0.00325 0.07260 0.07585 -0.99913 D17 -3.09431 0.00064 0.00412 0.07180 0.07592 -3.01839 D18 1.09163 0.00097 0.00419 0.07511 0.07930 1.17093 D19 2.70138 0.00076 0.00239 0.03052 0.03291 2.73430 D20 0.65797 0.00085 0.00382 0.02656 0.03038 0.68835 D21 -1.46926 0.00066 0.00374 0.02570 0.02944 -1.43982 D22 0.61154 0.00058 0.00308 0.04151 0.04458 0.65612 D23 2.81687 -0.00005 0.00283 0.02981 0.03266 2.84953 D24 -1.33155 0.00104 0.00493 0.03803 0.04296 -1.28859 D25 2.79342 0.00051 0.00379 0.04111 0.04489 2.83832 D26 -1.28443 -0.00011 0.00355 0.02941 0.03297 -1.25146 D27 0.85034 0.00097 0.00565 0.03763 0.04328 0.89361 D28 -1.48608 0.00026 0.00295 0.04154 0.04448 -1.44160 D29 0.71925 -0.00036 0.00271 0.02984 0.03256 0.75181 D30 2.85402 0.00073 0.00480 0.03806 0.04286 2.89688 D31 0.94450 0.00036 0.00085 0.00179 0.00263 0.94713 D32 -1.14563 0.00048 0.00043 0.00542 0.00584 -1.13979 D33 3.05355 0.00039 0.00089 0.00196 0.00285 3.05640 D34 -3.13210 -0.00023 0.00095 -0.01214 -0.01119 3.13990 D35 1.06096 -0.00012 0.00053 -0.00851 -0.00798 1.05298 D36 -1.02305 -0.00021 0.00099 -0.01197 -0.01097 -1.03402 D37 -1.20336 -0.00035 -0.00123 -0.00433 -0.00556 -1.20892 D38 2.98970 -0.00024 -0.00165 -0.00070 -0.00235 2.98734 D39 0.90569 -0.00032 -0.00119 -0.00416 -0.00534 0.90034 D40 -1.13113 -0.00027 -0.00385 0.02755 0.02369 -1.10744 D41 3.09517 0.00021 -0.00284 0.03112 0.02829 3.12346 D42 1.05058 0.00048 -0.00112 0.02851 0.02741 1.07799 D43 1.70380 0.00409 0.02004 0.32115 0.34119 2.04498 Item Value Threshold Converged? Maximum Force 0.010593 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.507787 0.001800 NO RMS Displacement 0.109182 0.001200 NO Predicted change in Energy=-1.545170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.445778 -2.283473 0.145976 2 6 0 2.511153 -1.239639 0.435535 3 1 0 2.407637 -1.176017 1.514844 4 1 0 3.485267 -0.856835 0.155802 5 6 0 1.421522 -0.441267 -0.240498 6 1 0 1.564687 -0.455214 -1.320217 7 6 0 0.055179 -1.009170 0.103876 8 1 0 -0.103316 -0.964808 1.179776 9 1 0 0.065685 -2.062431 -0.169028 10 6 0 -1.140383 -0.391994 -0.581950 11 1 0 -0.908302 -0.135912 -1.611821 12 6 0 -2.377223 -1.245434 -0.503285 13 1 0 -2.597848 -1.495961 0.528606 14 1 0 -2.214088 -2.163043 -1.058665 15 1 0 -3.228074 -0.727535 -0.931908 16 8 0 1.614252 0.889868 0.204751 17 8 0 1.042866 1.785593 -0.722674 18 1 0 0.364046 2.204979 -0.192509 19 8 0 -1.427586 0.927765 -0.017492 20 8 0 -1.758259 0.873196 1.226695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085222 0.000000 3 H 1.761168 1.086127 0.000000 4 H 1.765200 1.083369 1.763565 0.000000 5 C 2.142939 1.510534 2.143247 2.142147 0.000000 6 H 2.503712 2.143311 3.044288 2.455312 1.089258 7 C 2.709350 2.488959 2.748223 3.433862 1.519211 8 H 3.050491 2.732192 2.542000 3.733378 2.148582 9 H 2.411001 2.650055 3.017598 3.640401 2.114609 10 C 4.119238 3.884262 4.195198 4.707122 2.585029 11 H 4.353357 4.135523 4.674752 4.790373 2.720634 12 C 4.975982 4.977713 5.193510 5.912207 3.891812 13 H 5.119056 5.116273 5.111742 6.127949 4.226019 14 H 4.814562 5.041151 5.381219 5.971914 4.105067 15 H 5.981252 5.922067 6.160274 6.802116 4.709431 16 O 3.281003 2.322174 2.571709 2.560091 1.416796 17 O 4.390901 3.556592 3.954772 3.703980 2.309714 18 H 4.959272 4.107298 4.303772 4.386120 2.850118 19 O 5.034056 4.518467 4.634964 5.229815 3.168817 20 O 5.367162 4.828859 4.651558 5.624445 3.740518 6 7 8 9 10 6 H 0.000000 7 C 2.147911 0.000000 8 H 3.048259 1.088416 0.000000 9 H 2.481005 1.088092 1.747172 0.000000 10 C 2.804718 1.510177 2.123041 2.101300 0.000000 11 H 2.510510 2.152788 3.021273 2.596493 1.086313 12 C 4.102497 2.518143 2.842903 2.597501 1.504765 13 H 4.672044 2.730552 2.632268 2.811048 2.139224 14 H 4.155025 2.798660 3.301779 2.449274 2.125256 15 H 4.816171 3.454261 3.778839 3.634939 2.143248 16 O 2.034017 2.459111 2.709342 3.354674 3.138484 17 O 2.377093 3.077241 3.535216 4.008577 3.086789 18 H 3.128880 3.242530 3.485562 4.277891 3.026424 19 O 3.544492 2.442344 2.601726 3.345758 1.463852 20 O 4.392425 2.844747 2.473721 3.727294 2.292089 11 12 13 14 15 11 H 0.000000 12 C 2.148865 0.000000 13 H 3.047249 1.084545 0.000000 14 H 2.473928 1.084927 1.764001 0.000000 15 H 2.488703 1.084382 1.766569 1.762078 0.000000 16 O 3.273444 4.581778 4.851685 5.056943 5.230306 17 O 2.879205 4.575179 5.058567 5.129558 4.959891 18 H 3.018789 4.417746 4.794766 5.145544 4.695708 19 O 1.985687 2.420867 2.746303 3.354954 2.611117 20 O 3.130160 2.804379 2.608667 3.827453 3.063048 16 17 18 19 20 16 O 0.000000 17 O 1.410292 0.000000 18 H 1.857511 0.957995 0.000000 19 O 3.050181 2.708558 2.207228 0.000000 20 O 3.523985 3.532535 2.879577 1.288535 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 1 0 2.429989 -2.298834 0.153262 2 6 0 2.509216 -1.251366 0.425732 3 1 0 2.424250 -1.170511 1.505508 4 1 0 3.481814 -0.881531 0.124127 5 6 0 1.415429 -0.453627 -0.244311 6 1 0 1.540461 -0.485173 -1.325909 7 6 0 0.050146 -1.004059 0.131226 8 1 0 -0.090013 -0.942023 1.208795 9 1 0 0.046983 -2.061377 -0.125704 10 6 0 -1.151287 -0.386693 -0.544090 11 1 0 -0.934185 -0.148290 -1.581446 12 6 0 -2.393988 -1.227788 -0.431977 13 1 0 -2.599553 -1.460708 0.607123 14 1 0 -2.248081 -2.155107 -0.975904 15 1 0 -3.247345 -0.708867 -0.854337 16 8 0 1.627070 0.882317 0.177319 17 8 0 1.048092 1.768974 -0.754102 18 1 0 0.381856 2.202361 -0.219256 19 8 0 -1.417606 0.943958 0.004823 20 8 0 -1.727965 0.911157 1.254993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2824548 1.1806716 0.9324162 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 512.1605326852 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 = 512.1483165796 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.018727 -0.005231 0.002080 Ang= 2.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.863242957 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000146095 -0.002578801 -0.000689276 2 6 0.001501146 0.000240618 0.000081129 3 1 0.000214136 -0.000068619 0.002929488 4 1 0.003093812 0.000690766 -0.000259049 5 6 -0.001509996 0.000066239 -0.000328132 6 1 0.000667577 0.000225600 -0.003352520 7 6 -0.000494349 -0.000824115 -0.000352724 8 1 -0.000244321 -0.000109146 0.002589367 9 1 0.000103648 -0.002765182 -0.000513044 10 6 0.001647767 0.002672842 -0.001673282 11 1 0.000719462 0.000434036 -0.002446907 12 6 -0.001247825 -0.000543191 -0.000031782 13 1 -0.001169205 -0.000901250 0.002588881 14 1 -0.000120111 -0.002590197 -0.001420045 15 1 -0.002715016 0.000976101 -0.001078672 16 8 0.006022630 -0.001842418 0.007760862 17 8 0.003002028 0.003508245 -0.009085058 18 1 -0.004916948 0.000598878 0.001339549 19 8 -0.001092775 0.002392969 -0.007863170 20 8 -0.003607758 0.000416625 0.011804383 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804383 RMS 0.003048958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012305817 RMS 0.002839032 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.41D-03 DEPred=-1.55D-03 R=-9.11D-01 Trust test=-9.11D-01 RLast= 4.41D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72605. Iteration 1 RMS(Cart)= 0.07081974 RMS(Int)= 0.00700012 Iteration 2 RMS(Cart)= 0.01112666 RMS(Int)= 0.00032250 Iteration 3 RMS(Cart)= 0.00034735 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 0.00266 0.00607 0.00000 0.00607 2.05685 R2 2.05248 0.00289 0.00568 0.00000 0.00568 2.05816 R3 2.04727 0.00309 0.00600 0.00000 0.00600 2.05328 R4 2.85450 0.00540 0.00941 0.00000 0.00941 2.86391 R5 2.05840 0.00341 0.00506 0.00000 0.00506 2.06346 R6 2.87089 0.00807 0.00964 0.00000 0.00964 2.88054 R7 2.67736 0.00269 0.00997 0.00000 0.00997 2.68733 R8 2.05681 0.00259 0.00539 0.00000 0.00539 2.06220 R9 2.05620 0.00281 0.00627 0.00000 0.00627 2.06246 R10 2.85382 0.00723 0.00955 0.00000 0.00955 2.86337 R11 2.05283 0.00258 0.00450 0.00000 0.00450 2.05733 R12 2.84359 0.00605 0.00890 0.00000 0.00890 2.85250 R13 2.76628 0.00498 0.01562 0.00000 0.01562 2.78190 R14 2.04949 0.00291 0.00554 0.00000 0.00554 2.05504 R15 2.05021 0.00290 0.00625 0.00000 0.00625 2.05646 R16 2.04919 0.00302 0.00598 0.00000 0.00598 2.05516 R17 2.66506 0.00848 0.02714 0.00000 0.02714 2.69221 R18 1.81035 0.00449 0.01113 0.00000 0.01113 1.82148 R19 2.43498 0.01231 0.02233 0.00000 0.02233 2.45731 A1 1.89204 -0.00033 -0.00010 0.00000 -0.00010 1.89194 A2 1.90196 -0.00051 -0.00098 0.00000 -0.00098 1.90098 A3 1.92358 0.00010 -0.00064 0.00000 -0.00064 1.92294 A4 1.89820 -0.00073 -0.00139 0.00000 -0.00139 1.89681 A5 1.92306 0.00056 0.00357 0.00000 0.00357 1.92663 A6 1.92441 0.00085 -0.00050 0.00000 -0.00050 1.92391 A7 1.91989 0.00010 0.00128 0.00000 0.00129 1.92118 A8 1.92810 -0.00062 0.00486 0.00000 0.00486 1.93296 A9 1.83155 -0.00106 -0.00248 0.00000 -0.00248 1.82907 A10 1.91571 0.00017 0.00360 0.00000 0.00361 1.91932 A11 1.88143 -0.00123 -0.00452 0.00000 -0.00452 1.87691 A12 1.98485 0.00255 -0.00316 0.00000 -0.00316 1.98168 A13 1.91750 -0.00097 0.00146 0.00000 0.00146 1.91897 A14 1.87162 -0.00325 -0.00198 0.00000 -0.00198 1.86964 A15 2.04463 0.00697 0.00053 0.00000 0.00053 2.04516 A16 1.86375 0.00089 0.00032 0.00000 0.00032 1.86408 A17 1.89333 -0.00305 -0.00305 0.00000 -0.00305 1.89028 A18 1.86433 -0.00098 0.00279 0.00000 0.00279 1.86713 A19 1.93665 -0.00054 0.00477 0.00000 0.00477 1.94142 A20 1.97707 -0.00007 0.00233 0.00000 0.00233 1.97940 A21 1.92694 0.00259 -0.00271 0.00000 -0.00272 1.92422 A22 1.93784 0.00019 0.00217 0.00000 0.00218 1.94003 A23 1.76700 0.00083 -0.00188 0.00000 -0.00189 1.76511 A24 1.90700 -0.00291 -0.00546 0.00000 -0.00546 1.90155 A25 1.92619 0.00067 0.00368 0.00000 0.00368 1.92987 A26 1.90640 0.00057 0.00067 0.00000 0.00067 1.90707 A27 1.93200 0.00055 -0.00107 0.00000 -0.00107 1.93092 A28 1.89892 -0.00055 -0.00029 0.00000 -0.00029 1.89863 A29 1.90370 -0.00067 -0.00150 0.00000 -0.00150 1.90219 A30 1.89609 -0.00061 -0.00157 0.00000 -0.00157 1.89452 A31 1.91235 -0.00602 -0.01883 0.00000 -0.01883 1.89352 A32 1.77338 0.00109 -0.01255 0.00000 -0.01255 1.76083 A33 1.96546 0.00238 -0.00628 0.00000 -0.00628 1.95917 D1 -1.11638 -0.00055 -0.00177 0.00000 -0.00177 -1.11815 D2 1.00123 -0.00067 0.00683 0.00000 0.00683 1.00806 D3 -3.13587 0.00140 0.00420 0.00000 0.00420 -3.13167 D4 3.07953 -0.00056 -0.00350 0.00000 -0.00350 3.07603 D5 -1.08605 -0.00069 0.00510 0.00000 0.00510 -1.08095 D6 1.06004 0.00138 0.00247 0.00000 0.00247 1.06251 D7 0.98408 -0.00057 -0.00373 0.00000 -0.00373 0.98035 D8 3.10169 -0.00069 0.00487 0.00000 0.00487 3.10656 D9 -1.03541 0.00138 0.00224 0.00000 0.00224 -1.03317 D10 1.05490 -0.00130 -0.05694 0.00000 -0.05693 0.99797 D11 -0.96436 -0.00006 -0.05699 0.00000 -0.05698 -1.02135 D12 -3.05823 -0.00084 -0.05944 0.00000 -0.05944 -3.11766 D13 -3.10820 -0.00147 -0.04972 0.00000 -0.04972 3.12526 D14 1.15572 -0.00023 -0.04977 0.00000 -0.04977 1.10595 D15 -0.93814 -0.00101 -0.05222 0.00000 -0.05222 -0.99037 D16 -0.99913 -0.00119 -0.05507 0.00000 -0.05507 -1.05420 D17 -3.01839 0.00005 -0.05512 0.00000 -0.05512 -3.07351 D18 1.17093 -0.00073 -0.05757 0.00000 -0.05757 1.11336 D19 2.73430 -0.00294 -0.02390 0.00000 -0.02390 2.71040 D20 0.68835 -0.00196 -0.02206 0.00000 -0.02206 0.66629 D21 -1.43982 -0.00296 -0.02137 0.00000 -0.02137 -1.46119 D22 0.65612 -0.00086 -0.03237 0.00000 -0.03237 0.62375 D23 2.84953 -0.00111 -0.02371 0.00000 -0.02371 2.82582 D24 -1.28859 -0.00301 -0.03119 0.00000 -0.03119 -1.31978 D25 2.83832 0.00054 -0.03260 0.00000 -0.03259 2.80573 D26 -1.25146 0.00029 -0.02394 0.00000 -0.02394 -1.27540 D27 0.89361 -0.00161 -0.03142 0.00000 -0.03142 0.86219 D28 -1.44160 -0.00042 -0.03229 0.00000 -0.03229 -1.47389 D29 0.75181 -0.00066 -0.02364 0.00000 -0.02364 0.72817 D30 2.89688 -0.00257 -0.03112 0.00000 -0.03112 2.86576 D31 0.94713 0.00064 -0.00191 0.00000 -0.00191 0.94522 D32 -1.13979 0.00055 -0.00424 0.00000 -0.00424 -1.14403 D33 3.05640 0.00060 -0.00207 0.00000 -0.00207 3.05433 D34 3.13990 0.00000 0.00812 0.00000 0.00812 -3.13516 D35 1.05298 -0.00008 0.00579 0.00000 0.00579 1.05877 D36 -1.03402 -0.00003 0.00796 0.00000 0.00796 -1.02605 D37 -1.20892 -0.00049 0.00404 0.00000 0.00404 -1.20488 D38 2.98734 -0.00058 0.00171 0.00000 0.00171 2.98905 D39 0.90034 -0.00053 0.00388 0.00000 0.00388 0.90423 D40 -1.10744 0.00015 -0.01720 0.00000 -0.01720 -1.12463 D41 3.12346 -0.00075 -0.02054 0.00000 -0.02054 3.10292 D42 1.07799 -0.00020 -0.01990 0.00000 -0.01990 1.05809 D43 2.04498 -0.00428 -0.24772 0.00000 -0.24772 1.79726 Item Value Threshold Converged? Maximum Force 0.012306 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.358541 0.001800 NO RMS Displacement 0.078865 0.001200 NO Predicted change in Energy=-1.178785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.473172 -2.280324 0.190553 2 6 0 2.527520 -1.228418 0.464837 3 1 0 2.413997 -1.148506 1.545086 4 1 0 3.504700 -0.842246 0.188116 5 6 0 1.436557 -0.447432 -0.239891 6 1 0 1.593420 -0.475733 -1.320132 7 6 0 0.062138 -1.011302 0.101511 8 1 0 -0.087674 -0.998205 1.182367 9 1 0 0.059468 -2.058863 -0.204726 10 6 0 -1.136955 -0.355891 -0.553117 11 1 0 -0.906895 -0.037517 -1.568482 12 6 0 -2.380713 -1.210528 -0.518792 13 1 0 -2.605311 -1.517712 0.499935 14 1 0 -2.222360 -2.099599 -1.126020 15 1 0 -3.231816 -0.664907 -0.919638 16 8 0 1.620318 0.897262 0.184757 17 8 0 1.069606 1.762590 -0.803962 18 1 0 0.241013 2.016870 -0.382241 19 8 0 -1.426500 0.935742 0.091069 20 8 0 -1.780690 0.797389 1.334583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088436 0.000000 3 H 1.766147 1.089134 0.000000 4 H 1.769781 1.086546 1.767709 0.000000 5 C 2.149267 1.515514 2.152449 2.148554 0.000000 6 H 2.512505 2.150626 3.055396 2.462140 1.091938 7 C 2.726065 2.501451 2.762965 3.447798 1.524314 8 H 3.030752 2.721597 2.532294 3.730685 2.156258 9 H 2.455862 2.688724 3.071547 3.674794 2.119982 10 C 4.158065 3.902039 4.199994 4.725561 2.594119 11 H 4.421452 4.165073 4.685821 4.816159 2.724876 12 C 5.020740 5.005857 5.220410 5.939144 3.902775 13 H 5.144734 5.141097 5.140244 6.155138 4.246120 14 H 4.879963 5.084402 5.434629 6.008918 4.111271 15 H 6.032328 5.950149 6.179315 6.829291 4.722611 16 O 3.290053 2.328084 2.581780 2.564526 1.422074 17 O 4.393656 3.561109 3.974908 3.701226 2.310200 18 H 4.876116 4.059256 4.296051 4.376243 2.742695 19 O 5.055731 4.523004 4.605179 5.242842 3.196842 20 O 5.373682 4.839528 4.628846 5.651383 3.791994 6 7 8 9 10 6 H 0.000000 7 C 2.157018 0.000000 8 H 3.059666 1.091267 0.000000 9 H 2.470514 1.091408 1.752334 0.000000 10 C 2.838594 1.515231 2.127314 2.110193 0.000000 11 H 2.550546 2.162443 3.026750 2.622885 1.088694 12 C 4.120170 2.528238 2.863050 2.602459 1.509476 13 H 4.693368 2.744171 2.659718 2.808992 2.148212 14 H 4.151481 2.812499 3.331456 2.461133 2.132332 15 H 4.845521 3.465958 3.796728 3.645101 2.149016 16 O 2.037285 2.465253 2.739573 3.365506 3.117275 17 O 2.356035 3.086965 3.592602 3.997871 3.069169 18 H 2.986925 3.071782 3.412728 4.083635 2.749180 19 O 3.619898 2.450945 2.592979 3.356077 1.472117 20 O 4.478054 2.861441 2.472576 3.730124 2.303879 11 12 13 14 15 11 H 0.000000 12 C 2.156373 0.000000 13 H 3.058421 1.087479 0.000000 14 H 2.485639 1.088232 1.768890 0.000000 15 H 2.493967 1.087546 1.770585 1.766334 0.000000 16 O 3.214726 4.576681 4.877230 5.046334 5.215675 17 O 2.780545 4.563492 5.095639 5.085004 4.940481 18 H 2.635407 4.160312 4.623101 4.854558 4.420550 19 O 1.992820 2.426711 2.752490 3.365708 2.615868 20 O 3.144578 2.797634 2.595444 3.826510 3.053782 16 17 18 19 20 16 O 0.000000 17 O 1.424655 0.000000 18 H 1.864804 0.963885 0.000000 19 O 3.048501 2.777644 2.042905 0.000000 20 O 3.591508 3.691771 2.919229 1.300354 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 1 0 2.458436 -2.288082 0.182161 2 6 0 2.518279 -1.237718 0.461168 3 1 0 2.404045 -1.161971 1.541643 4 1 0 3.497863 -0.855710 0.187183 5 6 0 1.432381 -0.447619 -0.241222 6 1 0 1.590238 -0.471995 -1.321414 7 6 0 0.054517 -1.005420 0.096241 8 1 0 -0.096373 -0.996290 1.176988 9 1 0 0.046410 -2.051583 -0.214645 10 6 0 -1.140252 -0.340520 -0.556721 11 1 0 -0.907361 -0.018920 -1.570422 12 6 0 -2.388730 -1.188439 -0.527485 13 1 0 -2.616101 -1.498894 0.489633 14 1 0 -2.234623 -2.075668 -1.138488 15 1 0 -3.236390 -0.636367 -0.926792 16 8 0 1.623085 0.894147 0.189581 17 8 0 1.078197 1.766869 -0.795861 18 1 0 0.250567 2.023836 -0.373878 19 8 0 -1.423373 0.949819 0.092890 20 8 0 -1.779645 0.807908 1.335408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2728013 1.1505059 0.9339513 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 510.0980439366 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 = 510.0857680818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005802 -0.001532 0.000247 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012934 0.003703 -0.001841 Ang= -1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.864990672 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000244361 -0.000781179 0.000023235 2 6 0.000589884 -0.000751715 -0.000401258 3 1 0.000076308 -0.000016610 0.000824811 4 1 0.000946834 0.000066165 0.000037497 5 6 0.001415486 0.000235680 0.002117865 6 1 0.000147858 -0.000052434 -0.000944986 7 6 0.000264650 -0.001059087 -0.000745051 8 1 -0.000007027 -0.000210000 0.000615230 9 1 -0.000049812 -0.000679108 0.000053840 10 6 -0.000309693 0.002168730 -0.000276900 11 1 0.000330908 -0.000329109 -0.000904847 12 6 -0.000792924 -0.000559163 -0.000748769 13 1 -0.000275401 -0.000337791 0.000634549 14 1 -0.000193488 -0.000637935 -0.000348783 15 1 -0.000959160 0.000098083 -0.000262404 16 8 -0.000005667 0.000412686 -0.002607464 17 8 0.001139259 0.000197616 0.001790752 18 1 -0.001573150 0.001664341 -0.000700084 19 8 -0.000595247 -0.001347518 0.001432662 20 8 -0.000393980 0.001918348 0.000410106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607464 RMS 0.000898861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852612 RMS 0.001074031 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00378 0.00389 0.00462 0.00497 Eigenvalues --- 0.01067 0.02700 0.03101 0.03860 0.04326 Eigenvalues --- 0.04730 0.04773 0.05013 0.05657 0.05657 Eigenvalues --- 0.05673 0.05821 0.07332 0.07822 0.09039 Eigenvalues --- 0.12909 0.15282 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16164 0.17210 Eigenvalues --- 0.19665 0.19738 0.21884 0.24362 0.28163 Eigenvalues --- 0.28842 0.29488 0.29812 0.30847 0.33652 Eigenvalues --- 0.33854 0.33925 0.34003 0.34136 0.34166 Eigenvalues --- 0.34211 0.34277 0.34328 0.34362 0.35539 Eigenvalues --- 0.36719 0.41361 0.51818 0.57683 RFO step: Lambda=-4.89269813D-04 EMin= 2.76488092D-03 Quartic linear search produced a step of 0.01215. Iteration 1 RMS(Cart)= 0.03854380 RMS(Int)= 0.00068232 Iteration 2 RMS(Cart)= 0.00080587 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00074 -0.00003 0.00081 0.00079 2.05763 R2 2.05816 0.00081 -0.00003 0.00111 0.00108 2.05925 R3 2.05328 0.00087 -0.00003 0.00119 0.00116 2.05443 R4 2.86391 0.00233 -0.00004 0.00531 0.00527 2.86917 R5 2.06346 0.00096 -0.00002 0.00170 0.00168 2.06514 R6 2.88054 0.00302 -0.00004 0.00790 0.00785 2.88839 R7 2.68733 0.00164 -0.00005 0.00145 0.00141 2.68874 R8 2.06220 0.00061 -0.00002 0.00066 0.00063 2.06283 R9 2.06246 0.00064 -0.00003 0.00057 0.00054 2.06300 R10 2.86337 0.00297 -0.00004 0.00739 0.00735 2.87072 R11 2.05733 0.00082 -0.00002 0.00133 0.00131 2.05864 R12 2.85250 0.00263 -0.00004 0.00620 0.00616 2.85866 R13 2.78190 0.00150 -0.00007 0.00101 0.00093 2.78283 R14 2.05504 0.00075 -0.00003 0.00098 0.00095 2.05599 R15 2.05646 0.00069 -0.00003 0.00069 0.00066 2.05712 R16 2.05516 0.00090 -0.00003 0.00127 0.00124 2.05640 R17 2.69221 0.00054 -0.00012 -0.00376 -0.00388 2.68833 R18 1.82148 0.00149 -0.00005 0.00033 0.00028 1.82176 R19 2.45731 0.00030 -0.00010 -0.00354 -0.00364 2.45367 A1 1.89194 -0.00026 0.00000 -0.00155 -0.00155 1.89038 A2 1.90098 -0.00038 0.00000 -0.00145 -0.00145 1.89952 A3 1.92294 0.00040 0.00000 0.00239 0.00239 1.92533 A4 1.89681 -0.00031 0.00001 -0.00178 -0.00178 1.89503 A5 1.92663 0.00007 -0.00002 -0.00048 -0.00049 1.92614 A6 1.92391 0.00045 0.00000 0.00273 0.00273 1.92664 A7 1.92118 -0.00009 -0.00001 -0.00419 -0.00420 1.91698 A8 1.93296 -0.00021 -0.00002 -0.00034 -0.00039 1.93257 A9 1.82907 0.00010 0.00001 0.00347 0.00347 1.83254 A10 1.91932 -0.00009 -0.00002 -0.00312 -0.00314 1.91618 A11 1.87691 -0.00032 0.00002 -0.00315 -0.00312 1.87380 A12 1.98168 0.00061 0.00001 0.00727 0.00727 1.98896 A13 1.91897 -0.00048 -0.00001 -0.00102 -0.00104 1.91793 A14 1.86964 -0.00050 0.00001 -0.00267 -0.00267 1.86698 A15 2.04516 0.00168 0.00000 0.00875 0.00874 2.05390 A16 1.86408 0.00012 0.00000 -0.00364 -0.00365 1.86043 A17 1.89028 -0.00050 0.00001 -0.00070 -0.00070 1.88958 A18 1.86713 -0.00043 -0.00001 -0.00184 -0.00185 1.86527 A19 1.94142 -0.00045 -0.00002 -0.00686 -0.00690 1.93452 A20 1.97940 0.00031 -0.00001 0.00121 0.00117 1.98057 A21 1.92422 0.00049 0.00001 0.00694 0.00695 1.93117 A22 1.94003 -0.00022 -0.00001 -0.00592 -0.00595 1.93407 A23 1.76511 0.00013 0.00001 0.00312 0.00315 1.76827 A24 1.90155 -0.00029 0.00003 0.00208 0.00208 1.90363 A25 1.92987 0.00009 -0.00002 -0.00025 -0.00027 1.92960 A26 1.90707 0.00030 0.00000 0.00146 0.00146 1.90853 A27 1.93092 0.00054 0.00000 0.00337 0.00337 1.93430 A28 1.89863 -0.00024 0.00000 -0.00168 -0.00168 1.89695 A29 1.90219 -0.00031 0.00001 -0.00135 -0.00134 1.90085 A30 1.89452 -0.00039 0.00001 -0.00167 -0.00166 1.89285 A31 1.89352 0.00461 0.00009 0.01790 0.01799 1.91151 A32 1.76083 0.00338 0.00006 0.02053 0.02058 1.78141 A33 1.95917 0.00485 0.00003 0.01782 0.01785 1.97702 D1 -1.11815 -0.00004 0.00001 0.00084 0.00084 -1.11731 D2 1.00806 -0.00036 -0.00003 -0.00613 -0.00616 1.00190 D3 -3.13167 0.00031 -0.00002 0.00461 0.00459 -3.12709 D4 3.07603 -0.00002 0.00002 0.00155 0.00156 3.07759 D5 -1.08095 -0.00034 -0.00002 -0.00542 -0.00544 -1.08639 D6 1.06251 0.00034 -0.00001 0.00531 0.00530 1.06781 D7 0.98035 0.00003 0.00002 0.00232 0.00233 0.98268 D8 3.10656 -0.00029 -0.00002 -0.00465 -0.00467 3.10189 D9 -1.03317 0.00039 -0.00001 0.00609 0.00608 -1.02710 D10 0.99797 -0.00001 0.00026 -0.02115 -0.02089 0.97708 D11 -1.02135 0.00038 0.00026 -0.01485 -0.01459 -1.03593 D12 -3.11766 0.00022 0.00027 -0.01611 -0.01583 -3.13349 D13 3.12526 -0.00032 0.00023 -0.02874 -0.02851 3.09675 D14 1.10595 0.00006 0.00023 -0.02244 -0.02221 1.08374 D15 -0.99037 -0.00010 0.00024 -0.02370 -0.02345 -1.01382 D16 -1.05420 -0.00039 0.00025 -0.03010 -0.02986 -1.08405 D17 -3.07351 0.00000 0.00025 -0.02380 -0.02355 -3.09706 D18 1.11336 -0.00016 0.00026 -0.02506 -0.02479 1.08856 D19 2.71040 -0.00040 0.00011 -0.02907 -0.02897 2.68143 D20 0.66629 -0.00019 0.00010 -0.02454 -0.02444 0.64186 D21 -1.46119 -0.00024 0.00010 -0.02303 -0.02291 -1.48411 D22 0.62375 0.00009 0.00015 -0.02316 -0.02303 0.60073 D23 2.82582 -0.00032 0.00011 -0.03583 -0.03572 2.79010 D24 -1.31978 -0.00010 0.00014 -0.02706 -0.02691 -1.34668 D25 2.80573 0.00030 0.00015 -0.01846 -0.01832 2.78740 D26 -1.27540 -0.00011 0.00011 -0.03113 -0.03102 -1.30641 D27 0.86219 0.00011 0.00014 -0.02236 -0.02220 0.83999 D28 -1.47389 -0.00002 0.00015 -0.02397 -0.02383 -1.49773 D29 0.72817 -0.00043 0.00011 -0.03663 -0.03652 0.69164 D30 2.86576 -0.00022 0.00014 -0.02786 -0.02771 2.83805 D31 0.94522 0.00034 0.00001 0.00441 0.00441 0.94963 D32 -1.14403 0.00040 0.00002 0.00571 0.00573 -1.13830 D33 3.05433 0.00037 0.00001 0.00478 0.00478 3.05911 D34 -3.13516 -0.00019 -0.00004 -0.00875 -0.00878 3.13924 D35 1.05877 -0.00013 -0.00003 -0.00744 -0.00746 1.05131 D36 -1.02605 -0.00016 -0.00004 -0.00838 -0.00841 -1.03446 D37 -1.20488 -0.00029 -0.00002 -0.00695 -0.00696 -1.21185 D38 2.98905 -0.00023 -0.00001 -0.00564 -0.00565 2.98341 D39 0.90423 -0.00027 -0.00002 -0.00657 -0.00659 0.89763 D40 -1.12463 -0.00035 0.00008 -0.01556 -0.01549 -1.14012 D41 3.10292 -0.00011 0.00009 -0.01223 -0.01214 3.09078 D42 1.05809 0.00018 0.00009 -0.00788 -0.00778 1.05031 D43 1.79726 0.00050 0.00114 0.05679 0.05793 1.85519 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.156605 0.001800 NO RMS Displacement 0.038621 0.001200 NO Predicted change in Energy=-2.496942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.469359 -2.285791 0.211032 2 6 0 2.529189 -1.229856 0.469911 3 1 0 2.419994 -1.135444 1.550014 4 1 0 3.509228 -0.854039 0.186713 5 6 0 1.437823 -0.450089 -0.241511 6 1 0 1.593127 -0.496716 -1.322239 7 6 0 0.058560 -1.008601 0.107654 8 1 0 -0.080330 -1.005030 1.190378 9 1 0 0.050096 -2.054734 -0.204324 10 6 0 -1.152102 -0.348583 -0.529841 11 1 0 -0.921092 -0.006629 -1.538041 12 6 0 -2.386062 -1.223635 -0.528550 13 1 0 -2.611547 -1.564646 0.479704 14 1 0 -2.212353 -2.093084 -1.160130 15 1 0 -3.245399 -0.681275 -0.917867 16 8 0 1.631611 0.901873 0.157309 17 8 0 1.121745 1.771387 -0.846571 18 1 0 0.313127 2.099742 -0.437080 19 8 0 -1.463961 0.923939 0.142481 20 8 0 -1.838019 0.773880 1.376771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088852 0.000000 3 H 1.765959 1.089707 0.000000 4 H 1.769699 1.087160 1.767544 0.000000 5 C 2.153756 1.518301 2.154978 2.153432 0.000000 6 H 2.513860 2.150699 3.056390 2.464966 1.092825 7 C 2.730175 2.506829 2.769993 3.455033 1.528469 8 H 3.016684 2.716470 2.529420 3.730291 2.159410 9 H 2.465510 2.698318 3.088561 3.682414 2.121805 10 C 4.173326 3.915106 4.207709 4.743094 2.607902 11 H 4.443984 4.175236 4.687554 4.829142 2.728027 12 C 5.024964 5.015642 5.237020 5.950013 3.911888 13 H 5.138855 5.151635 5.161994 6.168848 4.261430 14 H 4.882176 5.087673 5.451660 6.007138 4.106955 15 H 6.042131 5.964289 6.196239 6.846527 4.737455 16 O 3.296348 2.334017 2.590721 2.570902 1.422818 17 O 4.404008 3.566719 3.984813 3.696027 2.323996 18 H 4.929735 4.101194 4.342103 4.396476 2.793712 19 O 5.077211 4.548768 4.615984 5.281645 3.233536 20 O 5.410548 4.889770 4.669710 5.714841 3.853320 6 7 8 9 10 6 H 0.000000 7 C 2.159055 0.000000 8 H 3.061386 1.091601 0.000000 9 H 2.461321 1.091694 1.750452 0.000000 10 C 2.861140 1.519120 2.130439 2.112391 0.000000 11 H 2.570614 2.161475 3.024558 2.629970 1.089388 12 C 4.122172 2.535187 2.884251 2.594362 1.512738 13 H 4.697527 2.752649 2.687989 2.791491 2.151271 14 H 4.129934 2.817876 3.354739 2.456362 2.136511 15 H 4.858901 3.474907 3.816697 3.640855 2.154795 16 O 2.036318 2.475251 2.763015 3.372461 3.128079 17 O 2.364900 3.125578 3.647277 4.024936 3.124895 18 H 3.027127 3.165965 3.527469 4.169297 2.854785 19 O 3.675521 2.460486 2.594888 3.359335 1.472611 20 O 4.546628 2.895670 2.507734 3.750452 2.316370 11 12 13 14 15 11 H 0.000000 12 C 2.155531 0.000000 13 H 3.058815 1.087983 0.000000 14 H 2.482632 1.088581 1.768519 0.000000 15 H 2.498433 1.088202 1.770683 1.766092 0.000000 16 O 3.196229 4.596726 4.918541 5.047918 5.239045 17 O 2.795112 4.623419 5.179342 5.113576 5.009249 18 H 2.678099 4.282386 4.777233 4.947792 4.541842 19 O 1.996201 2.431590 2.761109 3.370358 2.621940 20 O 3.153740 2.814368 2.621407 3.846488 3.059993 16 17 18 19 20 16 O 0.000000 17 O 1.422601 0.000000 18 H 1.877922 0.964034 0.000000 19 O 3.095687 2.895214 2.208268 0.000000 20 O 3.679919 3.833858 3.110530 1.298426 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 1 0 2.433391 -2.317238 0.210394 2 6 0 2.505162 -1.266311 0.486072 3 1 0 2.380371 -1.186269 1.565646 4 1 0 3.495147 -0.901496 0.223859 5 6 0 1.437138 -0.459325 -0.230403 6 1 0 1.608761 -0.492294 -1.309164 7 6 0 0.044207 -1.001614 0.088791 8 1 0 -0.111692 -1.011974 1.169153 9 1 0 0.024778 -2.042746 -0.239026 10 6 0 -1.146071 -0.313607 -0.557437 11 1 0 -0.894001 0.039671 -1.556647 12 6 0 -2.393049 -1.169441 -0.588549 13 1 0 -2.639581 -1.521862 0.410816 14 1 0 -2.222618 -2.031995 -1.230393 15 1 0 -3.237793 -0.608169 -0.982965 16 8 0 1.645122 0.883417 0.191732 17 8 0 1.164439 1.775500 -0.806730 18 1 0 0.354539 2.110176 -0.404965 19 8 0 -1.449138 0.953454 0.129069 20 8 0 -1.844875 0.790877 1.354985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417933 1.1211773 0.9179166 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 506.8661280683 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 = 506.8539059531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.005618 0.005641 0.004262 Ang= -1.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -497.864843332 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000145498 -0.000374437 -0.000126735 2 6 -0.000042218 0.000320136 0.000037531 3 1 0.000049231 0.000006494 0.000493801 4 1 0.000381487 0.000163020 -0.000121153 5 6 -0.000486185 0.000265020 -0.000927483 6 1 -0.000110906 -0.000043046 -0.000537271 7 6 -0.000058861 -0.000033678 0.000300913 8 1 -0.000145842 0.000030816 0.000620413 9 1 0.000190024 -0.000500483 0.000065431 10 6 -0.000143846 0.001031535 0.000320401 11 1 -0.000033311 0.000502631 -0.000230659 12 6 0.000085678 -0.000256640 0.000136170 13 1 -0.000221674 -0.000197293 0.000486056 14 1 0.000042112 -0.000390236 -0.000274604 15 1 -0.000285103 0.000280816 -0.000081777 16 8 0.000103029 0.000695039 0.001529894 17 8 -0.000437930 -0.001120227 -0.001124473 18 1 -0.001002456 -0.000664136 0.001353486 19 8 0.002020903 0.001192876 -0.002317278 20 8 0.000241366 -0.000908209 0.000397337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317278 RMS 0.000658620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005841538 RMS 0.001240837 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.47D-04 DEPred=-2.50D-04 R=-5.90D-01 Trust test=-5.90D-01 RLast= 1.41D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63835. Iteration 1 RMS(Cart)= 0.02464371 RMS(Int)= 0.00027366 Iteration 2 RMS(Cart)= 0.00032600 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 0.00040 -0.00050 0.00000 -0.00050 2.05713 R2 2.05925 0.00048 -0.00069 0.00000 -0.00069 2.05856 R3 2.05443 0.00043 -0.00074 0.00000 -0.00074 2.05369 R4 2.86917 0.00025 -0.00336 0.00000 -0.00336 2.86581 R5 2.06514 0.00052 -0.00107 0.00000 -0.00107 2.06407 R6 2.88839 -0.00193 -0.00501 0.00000 -0.00501 2.88338 R7 2.68874 -0.00072 -0.00090 0.00000 -0.00090 2.68784 R8 2.06283 0.00063 -0.00040 0.00000 -0.00040 2.06242 R9 2.06300 0.00046 -0.00035 0.00000 -0.00035 2.06266 R10 2.87072 -0.00016 -0.00469 0.00000 -0.00469 2.86603 R11 2.05864 0.00036 -0.00084 0.00000 -0.00084 2.05781 R12 2.85866 0.00063 -0.00393 0.00000 -0.00393 2.85473 R13 2.78283 -0.00111 -0.00060 0.00000 -0.00060 2.78224 R14 2.05599 0.00056 -0.00061 0.00000 -0.00061 2.05538 R15 2.05712 0.00048 -0.00042 0.00000 -0.00042 2.05670 R16 2.05640 0.00039 -0.00079 0.00000 -0.00079 2.05561 R17 2.68833 -0.00074 0.00248 0.00000 0.00248 2.69080 R18 1.82176 0.00119 -0.00018 0.00000 -0.00018 1.82158 R19 2.45367 0.00041 0.00233 0.00000 0.00233 2.45599 A1 1.89038 0.00000 0.00099 0.00000 0.00099 1.89137 A2 1.89952 0.00009 0.00093 0.00000 0.00093 1.90045 A3 1.92533 -0.00020 -0.00153 0.00000 -0.00153 1.92380 A4 1.89503 -0.00006 0.00113 0.00000 0.00113 1.89616 A5 1.92614 0.00018 0.00031 0.00000 0.00031 1.92645 A6 1.92664 -0.00002 -0.00174 0.00000 -0.00174 1.92490 A7 1.91698 -0.00067 0.00268 0.00000 0.00268 1.91966 A8 1.93257 0.00265 0.00025 0.00000 0.00025 1.93283 A9 1.83254 0.00089 -0.00221 0.00000 -0.00221 1.83033 A10 1.91618 -0.00038 0.00200 0.00000 0.00200 1.91819 A11 1.87380 0.00118 0.00199 0.00000 0.00199 1.87578 A12 1.98896 -0.00364 -0.00464 0.00000 -0.00464 1.98432 A13 1.91793 0.00119 0.00066 0.00000 0.00067 1.91859 A14 1.86698 0.00219 0.00170 0.00000 0.00170 1.86868 A15 2.05390 -0.00584 -0.00558 0.00000 -0.00558 2.04832 A16 1.86043 -0.00087 0.00233 0.00000 0.00233 1.86276 A17 1.88958 0.00205 0.00045 0.00000 0.00045 1.89003 A18 1.86527 0.00162 0.00118 0.00000 0.00118 1.86645 A19 1.93452 0.00032 0.00441 0.00000 0.00441 1.93893 A20 1.98057 0.00011 -0.00075 0.00000 -0.00074 1.97983 A21 1.93117 -0.00138 -0.00443 0.00000 -0.00443 1.92674 A22 1.93407 -0.00005 0.00380 0.00000 0.00380 1.93788 A23 1.76827 -0.00057 -0.00201 0.00000 -0.00202 1.76625 A24 1.90363 0.00151 -0.00133 0.00000 -0.00133 1.90231 A25 1.92960 0.00016 0.00017 0.00000 0.00017 1.92977 A26 1.90853 0.00006 -0.00093 0.00000 -0.00093 1.90760 A27 1.93430 -0.00016 -0.00215 0.00000 -0.00215 1.93214 A28 1.89695 -0.00006 0.00107 0.00000 0.00107 1.89802 A29 1.90085 -0.00005 0.00086 0.00000 0.00086 1.90171 A30 1.89285 0.00004 0.00106 0.00000 0.00106 1.89392 A31 1.91151 -0.00403 -0.01148 0.00000 -0.01148 1.90003 A32 1.78141 -0.00233 -0.01314 0.00000 -0.01314 1.76827 A33 1.97702 -0.00219 -0.01139 0.00000 -0.01139 1.96563 D1 -1.11731 0.00023 -0.00054 0.00000 -0.00054 -1.11784 D2 1.00190 0.00104 0.00393 0.00000 0.00393 1.00583 D3 -3.12709 -0.00130 -0.00293 0.00000 -0.00293 -3.13001 D4 3.07759 0.00024 -0.00100 0.00000 -0.00100 3.07660 D5 -1.08639 0.00105 0.00348 0.00000 0.00347 -1.08292 D6 1.06781 -0.00129 -0.00339 0.00000 -0.00339 1.06443 D7 0.98268 0.00020 -0.00149 0.00000 -0.00149 0.98119 D8 3.10189 0.00101 0.00298 0.00000 0.00298 3.10487 D9 -1.02710 -0.00133 -0.00388 0.00000 -0.00388 -1.03098 D10 0.97708 0.00071 0.01334 0.00000 0.01334 0.99041 D11 -1.03593 -0.00007 0.00931 0.00000 0.00931 -1.02662 D12 -3.13349 -0.00006 0.01011 0.00000 0.01010 -3.12339 D13 3.09675 0.00136 0.01820 0.00000 0.01820 3.11495 D14 1.08374 0.00058 0.01418 0.00000 0.01418 1.09792 D15 -1.01382 0.00058 0.01497 0.00000 0.01497 -0.99885 D16 -1.08405 0.00013 0.01906 0.00000 0.01906 -1.06499 D17 -3.09706 -0.00065 0.01503 0.00000 0.01504 -3.08203 D18 1.08856 -0.00065 0.01583 0.00000 0.01583 1.10439 D19 2.68143 0.00129 0.01850 0.00000 0.01850 2.69992 D20 0.64186 0.00107 0.01560 0.00000 0.01560 0.65746 D21 -1.48411 0.00306 0.01463 0.00000 0.01462 -1.46949 D22 0.60073 0.00052 0.01470 0.00000 0.01470 0.61543 D23 2.79010 0.00079 0.02280 0.00000 0.02280 2.81290 D24 -1.34668 0.00180 0.01718 0.00000 0.01717 -1.32951 D25 2.78740 -0.00058 0.01170 0.00000 0.01170 2.79910 D26 -1.30641 -0.00031 0.01980 0.00000 0.01980 -1.28661 D27 0.83999 0.00070 0.01417 0.00000 0.01417 0.85416 D28 -1.49773 0.00022 0.01521 0.00000 0.01522 -1.48251 D29 0.69164 0.00049 0.02332 0.00000 0.02332 0.71496 D30 2.83805 0.00150 0.01769 0.00000 0.01769 2.85573 D31 0.94963 -0.00032 -0.00282 0.00000 -0.00282 0.94682 D32 -1.13830 -0.00038 -0.00366 0.00000 -0.00366 -1.14196 D33 3.05911 -0.00038 -0.00305 0.00000 -0.00305 3.05606 D34 3.13924 0.00015 0.00560 0.00000 0.00560 -3.13834 D35 1.05131 0.00009 0.00476 0.00000 0.00476 1.05607 D36 -1.03446 0.00009 0.00537 0.00000 0.00537 -1.02910 D37 -1.21185 0.00026 0.00445 0.00000 0.00445 -1.20740 D38 2.98341 0.00020 0.00360 0.00000 0.00360 2.98701 D39 0.89763 0.00021 0.00421 0.00000 0.00421 0.90184 D40 -1.14012 -0.00004 0.00989 0.00000 0.00989 -1.13023 D41 3.09078 0.00047 0.00775 0.00000 0.00775 3.09853 D42 1.05031 0.00020 0.00497 0.00000 0.00496 1.05528 D43 1.85519 -0.00085 -0.03698 0.00000 -0.03698 1.81821 Item Value Threshold Converged? Maximum Force 0.005842 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.098983 0.001800 NO RMS Displacement 0.024651 0.001200 NO Predicted change in Energy=-5.658683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.471771 -2.282436 0.197960 2 6 0 2.528140 -1.229046 0.466682 3 1 0 2.416158 -1.143882 1.546900 4 1 0 3.506383 -0.846646 0.187618 5 6 0 1.437074 -0.448452 -0.240485 6 1 0 1.593403 -0.483384 -1.320934 7 6 0 0.060869 -1.010336 0.103698 8 1 0 -0.085001 -1.000666 1.185250 9 1 0 0.056074 -2.057388 -0.204617 10 6 0 -1.142400 -0.353210 -0.544776 11 1 0 -0.911975 -0.026325 -1.557619 12 6 0 -2.382659 -1.215379 -0.522293 13 1 0 -2.607636 -1.534794 0.492776 14 1 0 -2.218720 -2.097479 -1.138367 15 1 0 -3.236752 -0.670908 -0.918964 16 8 0 1.624511 0.898928 0.174842 17 8 0 1.088602 1.765953 -0.819438 18 1 0 0.266644 2.047363 -0.401858 19 8 0 -1.440048 0.931644 0.109602 20 8 0 -1.801443 0.789114 1.349838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088586 0.000000 3 H 1.766079 1.089341 0.000000 4 H 1.769752 1.086768 1.767650 0.000000 5 C 2.150890 1.516522 2.153364 2.150318 0.000000 6 H 2.512998 2.150655 3.055758 2.463165 1.092258 7 C 2.727558 2.503402 2.765512 3.450421 1.525817 8 H 3.025683 2.719744 2.531225 3.730554 2.157401 9 H 2.459330 2.692193 3.077711 3.677550 2.120642 10 C 4.163628 3.906789 4.202810 4.731920 2.599106 11 H 4.429654 4.168780 4.686517 4.820857 2.725998 12 C 5.022237 5.009412 5.226406 5.943126 3.906143 13 H 5.142592 5.144935 5.148058 6.160186 4.251763 14 H 4.880644 5.085572 5.440782 6.008296 4.109783 15 H 6.035874 5.955293 6.185434 6.835589 4.728052 16 O 3.292333 2.330233 2.585018 2.566833 1.422343 17 O 4.397467 3.563201 3.978581 3.699392 2.315213 18 H 4.895868 4.074749 4.313017 4.383911 2.761347 19 O 5.063639 4.532395 4.609117 5.256955 3.210149 20 O 5.387169 4.857800 4.643648 5.674458 3.814275 6 7 8 9 10 6 H 0.000000 7 C 2.157756 0.000000 8 H 3.060324 1.091388 0.000000 9 H 2.467190 1.091512 1.751655 0.000000 10 C 2.846750 1.516638 2.128446 2.110988 0.000000 11 H 2.557702 2.162100 3.025981 2.625443 1.088945 12 C 4.121008 2.530758 2.870721 2.599484 1.510656 13 H 4.695075 2.747245 2.669925 2.802644 2.149318 14 H 4.143780 2.814450 3.339903 2.459306 2.133843 15 H 4.850478 3.469201 3.803944 3.643532 2.151106 16 O 2.036934 2.468872 2.748057 3.368054 3.121138 17 O 2.359204 3.100999 3.612520 4.007749 3.089282 18 H 3.001611 3.106035 3.454425 4.114878 2.787218 19 O 3.640132 2.454399 2.593644 3.357294 1.472296 20 O 4.503027 2.873863 2.485271 3.737549 2.308420 11 12 13 14 15 11 H 0.000000 12 C 2.156075 0.000000 13 H 3.058572 1.087661 0.000000 14 H 2.484559 1.088358 1.768756 0.000000 15 H 2.495587 1.087783 1.770621 1.766247 0.000000 16 O 3.208002 4.584070 4.892357 5.047118 5.224240 17 O 2.785584 4.585443 5.126306 5.095704 4.965570 18 H 2.650492 4.204616 4.679071 4.888680 4.464323 19 O 1.994038 2.428479 2.755613 3.367394 2.618066 20 O 3.147919 2.803690 2.604813 3.833758 3.056017 16 17 18 19 20 16 O 0.000000 17 O 1.423912 0.000000 18 H 1.869570 0.963939 0.000000 19 O 3.065428 2.820152 2.102194 0.000000 20 O 3.623512 3.743305 2.988079 1.299656 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 1 0 2.449510 -2.298691 0.192504 2 6 0 2.513640 -1.248090 0.470250 3 1 0 2.395553 -1.170763 1.550407 4 1 0 3.497039 -0.872282 0.200509 5 6 0 1.434163 -0.451894 -0.237311 6 1 0 1.597047 -0.479393 -1.317006 7 6 0 0.050796 -1.004105 0.093561 8 1 0 -0.101865 -1.001971 1.174218 9 1 0 0.038548 -2.048511 -0.223399 10 6 0 -1.142361 -0.330834 -0.557032 11 1 0 -0.902561 0.002234 -1.565676 12 6 0 -2.390441 -1.181903 -0.549463 13 1 0 -2.624741 -1.507570 0.461502 14 1 0 -2.230524 -2.060377 -1.171744 15 1 0 -3.237060 -0.626499 -0.946999 16 8 0 1.631063 0.890289 0.190281 17 8 0 1.109315 1.770238 -0.800170 18 1 0 0.287279 2.055644 -0.385466 19 8 0 -1.432600 0.951259 0.106029 20 8 0 -1.803153 0.801856 1.342749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2612128 1.1398330 0.9281081 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 508.9093960202 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 = 508.8971379305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002008 0.002031 0.001536 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003610 -0.003611 -0.002726 Ang= 0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865074804 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101869 -0.000632391 -0.000030113 2 6 0.000357238 -0.000360023 -0.000240001 3 1 0.000067088 -0.000007701 0.000705214 4 1 0.000742411 0.000100568 -0.000019676 5 6 0.000704218 0.000247542 0.001019130 6 1 0.000054167 -0.000050304 -0.000796722 7 6 0.000148910 -0.000660929 -0.000367915 8 1 -0.000057664 -0.000124252 0.000617633 9 1 0.000037890 -0.000615024 0.000058716 10 6 -0.000241247 0.001792413 -0.000024553 11 1 0.000208309 -0.000017841 -0.000664816 12 6 -0.000467409 -0.000450235 -0.000430672 13 1 -0.000254511 -0.000287328 0.000581365 14 1 -0.000108044 -0.000549130 -0.000324187 15 1 -0.000712948 0.000163693 -0.000198441 16 8 0.000024864 0.000495991 -0.001142077 17 8 0.000462907 -0.000284724 0.000799211 18 1 -0.001402265 0.000742609 0.000059581 19 8 0.000473062 -0.000397280 0.000027885 20 8 -0.000138844 0.000894344 0.000370438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792413 RMS 0.000541457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290495 RMS 0.000635460 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00378 0.00461 0.00479 0.00538 Eigenvalues --- 0.01357 0.02782 0.03214 0.03790 0.04434 Eigenvalues --- 0.04672 0.04773 0.05180 0.05650 0.05652 Eigenvalues --- 0.05667 0.05814 0.07580 0.07923 0.09068 Eigenvalues --- 0.12964 0.14086 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16022 0.16951 0.17901 Eigenvalues --- 0.19742 0.20136 0.22905 0.27063 0.28599 Eigenvalues --- 0.29472 0.29769 0.30830 0.31916 0.33835 Eigenvalues --- 0.33925 0.34003 0.34134 0.34164 0.34207 Eigenvalues --- 0.34270 0.34319 0.34361 0.34867 0.35282 Eigenvalues --- 0.39743 0.47813 0.51915 0.58223 RFO step: Lambda=-2.68746127D-04 EMin= 2.74122755D-03 Quartic linear search produced a step of 0.00349. Iteration 1 RMS(Cart)= 0.02186951 RMS(Int)= 0.00027049 Iteration 2 RMS(Cart)= 0.00030288 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00062 0.00000 0.00125 0.00125 2.05838 R2 2.05856 0.00069 0.00000 0.00168 0.00168 2.06024 R3 2.05369 0.00071 0.00000 0.00172 0.00172 2.05541 R4 2.86581 0.00157 0.00001 0.00613 0.00613 2.87194 R5 2.06407 0.00080 0.00000 0.00242 0.00242 2.06649 R6 2.88338 0.00102 0.00001 0.00600 0.00601 2.88939 R7 2.68784 0.00070 0.00000 0.00036 0.00036 2.68820 R8 2.06242 0.00062 0.00000 0.00134 0.00134 2.06376 R9 2.06266 0.00057 0.00000 0.00106 0.00107 2.06372 R10 2.86603 0.00177 0.00001 0.00781 0.00782 2.87385 R11 2.05781 0.00066 0.00000 0.00180 0.00181 2.05961 R12 2.85473 0.00190 0.00001 0.00755 0.00756 2.86228 R13 2.78224 0.00054 0.00000 0.00008 0.00008 2.78232 R14 2.05538 0.00068 0.00000 0.00163 0.00163 2.05701 R15 2.05670 0.00061 0.00000 0.00120 0.00120 2.05790 R16 2.05561 0.00071 0.00000 0.00177 0.00177 2.05738 R17 2.69080 0.00003 0.00000 -0.00508 -0.00508 2.68572 R18 1.82158 0.00144 0.00000 0.00104 0.00104 1.82262 R19 2.45599 0.00029 0.00000 -0.00376 -0.00376 2.45223 A1 1.89137 -0.00017 0.00000 -0.00172 -0.00173 1.88965 A2 1.90045 -0.00021 0.00000 -0.00151 -0.00151 1.89894 A3 1.92380 0.00018 0.00000 0.00214 0.00214 1.92594 A4 1.89616 -0.00022 0.00000 -0.00203 -0.00203 1.89414 A5 1.92645 0.00011 0.00000 -0.00012 -0.00012 1.92633 A6 1.92490 0.00028 0.00000 0.00308 0.00308 1.92798 A7 1.91966 -0.00037 -0.00001 -0.00136 -0.00135 1.91832 A8 1.93283 0.00106 0.00000 0.00523 0.00523 1.93806 A9 1.83033 0.00050 0.00000 0.00687 0.00687 1.83720 A10 1.91819 -0.00022 0.00000 -0.00486 -0.00487 1.91332 A11 1.87578 0.00032 0.00000 -0.00231 -0.00233 1.87345 A12 1.98432 -0.00128 0.00001 -0.00330 -0.00333 1.98099 A13 1.91859 0.00021 0.00000 -0.00255 -0.00255 1.91604 A14 1.86868 0.00068 0.00000 0.00351 0.00351 1.87219 A15 2.04832 -0.00154 0.00001 -0.00145 -0.00145 2.04687 A16 1.86276 -0.00031 0.00000 -0.00221 -0.00221 1.86055 A17 1.89003 0.00060 0.00000 -0.00073 -0.00074 1.88929 A18 1.86645 0.00045 0.00000 0.00353 0.00353 1.86998 A19 1.93893 -0.00017 -0.00001 -0.00734 -0.00735 1.93158 A20 1.97983 0.00027 0.00000 0.00269 0.00266 1.98249 A21 1.92674 -0.00030 0.00001 0.00437 0.00435 1.93108 A22 1.93788 -0.00016 -0.00001 -0.00465 -0.00466 1.93322 A23 1.76625 -0.00016 0.00000 -0.00038 -0.00035 1.76590 A24 1.90231 0.00047 0.00000 0.00531 0.00529 1.90759 A25 1.92977 0.00011 0.00000 0.00009 0.00008 1.92986 A26 1.90760 0.00021 0.00000 0.00181 0.00181 1.90941 A27 1.93214 0.00029 0.00000 0.00334 0.00334 1.93548 A28 1.89802 -0.00018 0.00000 -0.00185 -0.00185 1.89617 A29 1.90171 -0.00021 0.00000 -0.00174 -0.00174 1.89997 A30 1.89392 -0.00024 0.00000 -0.00178 -0.00179 1.89213 A31 1.90003 0.00124 0.00002 0.01159 0.01162 1.91164 A32 1.76827 0.00122 0.00003 0.01757 0.01760 1.78588 A33 1.96563 0.00229 0.00002 0.01656 0.01658 1.98221 D1 -1.11784 0.00007 0.00000 -0.00004 -0.00004 -1.11788 D2 1.00583 0.00025 -0.00001 -0.00360 -0.00362 1.00221 D3 -3.13001 -0.00039 0.00001 -0.00035 -0.00033 -3.13034 D4 3.07660 0.00009 0.00000 0.00082 0.00082 3.07742 D5 -1.08292 0.00027 -0.00001 -0.00274 -0.00276 -1.08567 D6 1.06443 -0.00038 0.00001 0.00051 0.00053 1.06496 D7 0.98119 0.00011 0.00000 0.00144 0.00144 0.98263 D8 3.10487 0.00028 -0.00001 -0.00212 -0.00214 3.10273 D9 -1.03098 -0.00036 0.00001 0.00113 0.00115 -1.02983 D10 0.99041 0.00032 -0.00003 -0.00802 -0.00805 0.98236 D11 -1.02662 0.00021 -0.00002 -0.00603 -0.00605 -1.03267 D12 -3.12339 0.00011 -0.00002 -0.01240 -0.01242 -3.13581 D13 3.11495 0.00041 -0.00004 -0.00952 -0.00957 3.10538 D14 1.09792 0.00029 -0.00003 -0.00753 -0.00757 1.09035 D15 -0.99885 0.00020 -0.00003 -0.01391 -0.01394 -1.01279 D16 -1.06499 -0.00021 -0.00004 -0.01824 -0.01827 -1.08327 D17 -3.08203 -0.00032 -0.00003 -0.01625 -0.01627 -3.09830 D18 1.10439 -0.00042 -0.00003 -0.02262 -0.02265 1.08174 D19 2.69992 0.00034 -0.00004 0.01982 0.01978 2.71971 D20 0.65746 0.00037 -0.00003 0.01907 0.01904 0.67650 D21 -1.46949 0.00124 -0.00003 0.02900 0.02896 -1.44053 D22 0.61543 0.00031 -0.00003 0.02462 0.02458 0.64001 D23 2.81290 0.00016 -0.00005 0.01451 0.01446 2.82736 D24 -1.32951 0.00075 -0.00003 0.02667 0.02664 -1.30287 D25 2.79910 -0.00007 -0.00002 0.01940 0.01937 2.81847 D26 -1.28661 -0.00021 -0.00004 0.00929 0.00925 -1.27736 D27 0.85416 0.00038 -0.00003 0.02145 0.02143 0.87559 D28 -1.48251 0.00009 -0.00003 0.01826 0.01822 -1.46429 D29 0.71496 -0.00006 -0.00005 0.00815 0.00810 0.72306 D30 2.85573 0.00053 -0.00003 0.02031 0.02028 2.87601 D31 0.94682 0.00008 0.00001 0.00312 0.00313 0.94994 D32 -1.14196 0.00010 0.00001 0.00420 0.00421 -1.13774 D33 3.05606 0.00008 0.00001 0.00320 0.00321 3.05927 D34 -3.13834 -0.00006 -0.00001 -0.00842 -0.00843 3.13642 D35 1.05607 -0.00005 -0.00001 -0.00734 -0.00734 1.04873 D36 -1.02910 -0.00007 -0.00001 -0.00834 -0.00834 -1.03744 D37 -1.20740 -0.00007 -0.00001 -0.00838 -0.00840 -1.21580 D38 2.98701 -0.00006 -0.00001 -0.00730 -0.00731 2.97970 D39 0.90184 -0.00008 -0.00001 -0.00830 -0.00832 0.89353 D40 -1.13023 -0.00026 -0.00002 -0.00844 -0.00847 -1.13870 D41 3.09853 0.00014 -0.00002 -0.00166 -0.00168 3.09685 D42 1.05528 0.00021 -0.00001 0.00166 0.00166 1.05694 D43 1.81821 -0.00012 0.00007 -0.04856 -0.04849 1.76972 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.104773 0.001800 NO RMS Displacement 0.021769 0.001200 NO Predicted change in Energy=-1.358352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.494125 -2.283533 0.202122 2 6 0 2.542362 -1.229037 0.470777 3 1 0 2.428624 -1.146246 1.551894 4 1 0 3.520703 -0.841571 0.195524 5 6 0 1.444742 -0.452468 -0.237646 6 1 0 1.603243 -0.486163 -1.319112 7 6 0 0.065729 -1.021680 0.097244 8 1 0 -0.080564 -1.023328 1.179496 9 1 0 0.060615 -2.066679 -0.219899 10 6 0 -1.139306 -0.352391 -0.545175 11 1 0 -0.906668 -0.034834 -1.561502 12 6 0 -2.390409 -1.205852 -0.522345 13 1 0 -2.616882 -1.525530 0.493232 14 1 0 -2.236575 -2.089854 -1.139421 15 1 0 -3.243112 -0.655523 -0.916486 16 8 0 1.616152 0.898337 0.174120 17 8 0 1.054116 1.767000 -0.800260 18 1 0 0.211201 2.008834 -0.398703 19 8 0 -1.420490 0.940571 0.100553 20 8 0 -1.784610 0.832617 1.341400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089249 0.000000 3 H 1.766238 1.090231 0.000000 4 H 1.770073 1.087679 1.767824 0.000000 5 C 2.155783 1.519767 2.156804 2.156072 0.000000 6 H 2.517610 2.153487 3.059352 2.469228 1.093539 7 C 2.738683 2.513212 2.777552 3.461061 1.528997 8 H 3.028597 2.724764 2.539648 3.737694 2.158872 9 H 2.479335 2.708828 3.097405 3.694006 2.126453 10 C 4.182055 3.918590 4.214027 4.743797 2.604207 11 H 4.442118 4.177569 4.696024 4.831105 2.730594 12 C 5.054199 5.031805 5.246818 5.965675 3.918805 13 H 5.175105 5.167805 5.169309 6.182748 4.264087 14 H 4.921054 5.115856 5.467875 6.040409 4.128720 15 H 6.067749 5.977049 6.205021 6.857139 4.741100 16 O 3.300896 2.339143 2.595898 2.579738 1.422535 17 O 4.414206 3.578637 3.988596 3.725624 2.322749 18 H 4.898689 4.083395 4.321611 4.408029 2.757820 19 O 5.072413 4.533041 4.612686 5.253612 3.203825 20 O 5.414418 4.871457 4.659565 5.679990 3.817532 6 7 8 9 10 6 H 0.000000 7 C 2.157960 0.000000 8 H 3.060521 1.092095 0.000000 9 H 2.466983 1.092076 1.751233 0.000000 10 C 2.852797 1.520775 2.132036 2.117640 0.000000 11 H 2.561660 2.161217 3.028636 2.619910 1.089900 12 C 4.135462 2.539768 2.874885 2.615343 1.514654 13 H 4.708962 2.758092 2.675084 2.823187 2.153549 14 H 4.165131 2.823285 3.341142 2.474498 2.139136 15 H 4.865999 3.479963 3.811840 3.659399 2.157721 16 O 2.036356 2.469046 2.753620 3.371389 3.110346 17 O 2.376445 3.091789 3.604561 4.002619 3.060717 18 H 3.001657 3.074271 3.430721 4.082213 2.724098 19 O 3.632352 2.461562 2.610828 3.367479 1.472339 20 O 4.505003 2.900017 2.524781 3.774709 2.319445 11 12 13 14 15 11 H 0.000000 12 C 2.156992 0.000000 13 H 3.060871 1.088522 0.000000 14 H 2.483930 1.088993 1.768799 0.000000 15 H 2.502053 1.088719 1.770982 1.766386 0.000000 16 O 3.201220 4.578778 4.888306 5.049572 5.216928 17 O 2.769616 4.558491 5.098049 5.081240 4.934399 18 H 2.603519 4.137375 4.613603 4.831098 4.393083 19 O 1.994456 2.436366 2.768972 3.374464 2.627515 20 O 3.154377 2.827701 2.640629 3.859997 3.072432 16 17 18 19 20 16 O 0.000000 17 O 1.421223 0.000000 18 H 1.880218 0.964489 0.000000 19 O 3.037827 2.760095 2.013171 0.000000 20 O 3.596115 3.676703 2.897362 1.297667 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 1 0 2.501072 -2.271171 0.205518 2 6 0 2.545260 -1.216016 0.472273 3 1 0 2.430533 -1.131668 1.553166 4 1 0 3.522343 -0.825456 0.196926 5 6 0 1.445240 -0.444786 -0.238257 6 1 0 1.604549 -0.479874 -1.319560 7 6 0 0.068117 -1.018456 0.096809 8 1 0 -0.078854 -1.018665 1.178970 9 1 0 0.067048 -2.064044 -0.218424 10 6 0 -1.138963 -0.354780 -0.547589 11 1 0 -0.906851 -0.038227 -1.564349 12 6 0 -2.386933 -1.212795 -0.523983 13 1 0 -2.612872 -1.531447 0.492036 14 1 0 -2.229458 -2.097351 -1.139343 15 1 0 -3.241404 -0.666328 -0.919664 16 8 0 1.611419 0.907390 0.171144 17 8 0 1.046810 1.772197 -0.805176 18 1 0 0.202756 2.011662 -0.404591 19 8 0 -1.425310 0.938317 0.095596 20 8 0 -1.789817 0.831291 1.336410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2559559 1.1461622 0.9288157 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 509.0155647836 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 = 509.0032909341 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006000 -0.002833 -0.005628 Ang= 1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865038942 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000251264 -0.000060167 -0.000239220 2 6 -0.000716478 0.000936972 0.000221521 3 1 0.000009897 0.000028062 0.000161198 4 1 -0.000019021 0.000176201 -0.000161330 5 6 -0.000720066 0.000336801 -0.001455104 6 1 0.000096928 -0.000189383 -0.000285870 7 6 -0.000307036 0.000221589 0.000972579 8 1 -0.000121326 0.000043073 0.000419615 9 1 -0.000157715 -0.000053845 -0.000237199 10 6 -0.000007918 -0.000972869 -0.000548546 11 1 -0.000176150 0.000344051 0.000059375 12 6 0.000490963 0.000393307 0.000785152 13 1 -0.000137464 -0.000061809 0.000223330 14 1 0.000227109 -0.000054409 -0.000093386 15 1 0.000101810 0.000240825 -0.000016929 16 8 0.000272820 0.000276024 0.001968974 17 8 0.002209585 -0.000393659 -0.002513452 18 1 -0.000557354 -0.000204066 0.001575539 19 8 0.000191386 0.000567574 -0.002396799 20 8 -0.000428705 -0.001574271 0.001560553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513452 RMS 0.000795042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513983 RMS 0.000788787 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= 3.59D-05 DEPred=-1.36D-04 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.04D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00285 0.00378 0.00461 0.00479 0.00528 Eigenvalues --- 0.01570 0.02471 0.03287 0.03957 0.04381 Eigenvalues --- 0.04729 0.04939 0.05051 0.05629 0.05633 Eigenvalues --- 0.05657 0.05800 0.07677 0.08068 0.09070 Eigenvalues --- 0.12892 0.15874 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16481 0.17409 0.18433 Eigenvalues --- 0.19816 0.20259 0.24273 0.26299 0.28272 Eigenvalues --- 0.29484 0.29828 0.31065 0.33832 0.33925 Eigenvalues --- 0.33984 0.34131 0.34163 0.34210 0.34272 Eigenvalues --- 0.34314 0.34356 0.34603 0.35670 0.38253 Eigenvalues --- 0.39917 0.45669 0.52412 0.59349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.05585822D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43255 0.56745 Iteration 1 RMS(Cart)= 0.01568959 RMS(Int)= 0.00008227 Iteration 2 RMS(Cart)= 0.00013383 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00013 -0.00071 0.00107 0.00036 2.05874 R2 2.06024 0.00016 -0.00096 0.00125 0.00029 2.06053 R3 2.05541 0.00009 -0.00098 0.00118 0.00021 2.05562 R4 2.87194 -0.00127 -0.00348 0.00119 -0.00229 2.86966 R5 2.06649 0.00030 -0.00137 0.00163 0.00026 2.06675 R6 2.88939 0.00079 -0.00341 0.00297 -0.00044 2.88894 R7 2.68820 0.00022 -0.00021 0.00084 0.00063 2.68884 R8 2.06376 0.00043 -0.00076 0.00145 0.00069 2.06446 R9 2.06372 0.00012 -0.00060 0.00102 0.00041 2.06414 R10 2.87385 -0.00052 -0.00444 0.00257 -0.00186 2.87199 R11 2.05961 0.00001 -0.00102 0.00102 0.00000 2.05961 R12 2.86228 -0.00084 -0.00429 0.00235 -0.00194 2.86034 R13 2.78232 -0.00120 -0.00005 -0.00068 -0.00073 2.78159 R14 2.05701 0.00026 -0.00092 0.00134 0.00042 2.05743 R15 2.05790 0.00013 -0.00068 0.00107 0.00039 2.05829 R16 2.05738 0.00005 -0.00100 0.00115 0.00015 2.05753 R17 2.68572 -0.00038 0.00288 -0.00071 0.00217 2.68789 R18 1.82262 0.00109 -0.00059 0.00213 0.00154 1.82416 R19 2.45223 0.00174 0.00213 0.00114 0.00327 2.45551 A1 1.88965 0.00017 0.00098 -0.00011 0.00087 1.89052 A2 1.89894 0.00028 0.00086 -0.00016 0.00070 1.89963 A3 1.92594 -0.00044 -0.00121 -0.00051 -0.00172 1.92421 A4 1.89414 0.00010 0.00115 -0.00042 0.00073 1.89487 A5 1.92633 0.00017 0.00007 0.00082 0.00089 1.92722 A6 1.92798 -0.00026 -0.00175 0.00036 -0.00138 1.92660 A7 1.91832 0.00056 0.00077 -0.00063 0.00013 1.91845 A8 1.93806 -0.00139 -0.00297 -0.00014 -0.00310 1.93495 A9 1.83720 -0.00143 -0.00390 -0.00152 -0.00542 1.83178 A10 1.91332 0.00006 0.00276 -0.00039 0.00237 1.91569 A11 1.87345 -0.00025 0.00132 0.00113 0.00245 1.87591 A12 1.98099 0.00244 0.00189 0.00151 0.00341 1.98439 A13 1.91604 -0.00040 0.00145 0.00019 0.00164 1.91768 A14 1.87219 -0.00079 -0.00199 0.00014 -0.00185 1.87033 A15 2.04687 0.00222 0.00082 0.00033 0.00116 2.04803 A16 1.86055 0.00038 0.00125 -0.00060 0.00065 1.86120 A17 1.88929 -0.00068 0.00042 0.00055 0.00097 1.89026 A18 1.86998 -0.00087 -0.00200 -0.00074 -0.00274 1.86724 A19 1.93158 0.00036 0.00417 0.00073 0.00490 1.93648 A20 1.98249 -0.00049 -0.00151 -0.00046 -0.00196 1.98053 A21 1.93108 0.00032 -0.00247 -0.00055 -0.00301 1.92807 A22 1.93322 0.00028 0.00265 0.00066 0.00331 1.93652 A23 1.76590 0.00017 0.00020 0.00016 0.00036 1.76626 A24 1.90759 -0.00058 -0.00300 -0.00049 -0.00348 1.90411 A25 1.92986 0.00021 -0.00005 0.00090 0.00086 1.93071 A26 1.90941 -0.00026 -0.00103 0.00013 -0.00089 1.90852 A27 1.93548 -0.00035 -0.00189 0.00009 -0.00180 1.93368 A28 1.89617 0.00008 0.00105 -0.00031 0.00073 1.89691 A29 1.89997 0.00007 0.00099 -0.00063 0.00036 1.90033 A30 1.89213 0.00027 0.00101 -0.00022 0.00079 1.89292 A31 1.91164 -0.00090 -0.00659 0.00044 -0.00615 1.90549 A32 1.78588 -0.00227 -0.00999 -0.00126 -0.01125 1.77463 A33 1.98221 -0.00351 -0.00941 -0.00051 -0.00992 1.97229 D1 -1.11788 -0.00007 0.00002 -0.00047 -0.00045 -1.11833 D2 1.00221 -0.00053 0.00205 -0.00148 0.00058 1.00279 D3 -3.13034 0.00072 0.00019 -0.00069 -0.00050 -3.13084 D4 3.07742 -0.00011 -0.00046 -0.00053 -0.00099 3.07642 D5 -1.08567 -0.00057 0.00157 -0.00154 0.00003 -1.08564 D6 1.06496 0.00068 -0.00030 -0.00074 -0.00105 1.06391 D7 0.98263 -0.00017 -0.00082 -0.00077 -0.00159 0.98104 D8 3.10273 -0.00063 0.00121 -0.00178 -0.00057 3.10216 D9 -1.02983 0.00062 -0.00065 -0.00099 -0.00164 -1.03147 D10 0.98236 -0.00051 0.00457 0.01060 0.01517 0.99753 D11 -1.03267 -0.00032 0.00343 0.01114 0.01457 -1.01810 D12 -3.13581 -0.00004 0.00705 0.01178 0.01883 -3.11698 D13 3.10538 -0.00067 0.00543 0.00946 0.01489 3.12027 D14 1.09035 -0.00048 0.00429 0.00999 0.01429 1.10464 D15 -1.01279 -0.00020 0.00791 0.01064 0.01855 -0.99424 D16 -1.08327 0.00066 0.01037 0.01163 0.02200 -1.06127 D17 -3.09830 0.00085 0.00923 0.01217 0.02140 -3.07690 D18 1.08174 0.00113 0.01285 0.01281 0.02566 1.10741 D19 2.71971 -0.00047 -0.01123 -0.00101 -0.01224 2.70747 D20 0.67650 -0.00030 -0.01081 -0.00007 -0.01087 0.66563 D21 -1.44053 -0.00173 -0.01643 -0.00132 -0.01776 -1.45828 D22 0.64001 -0.00038 -0.01395 0.00230 -0.01165 0.62836 D23 2.82736 -0.00009 -0.00821 0.00341 -0.00480 2.82256 D24 -1.30287 -0.00096 -0.01512 0.00201 -0.01311 -1.31598 D25 2.81847 0.00019 -0.01099 0.00329 -0.00770 2.81077 D26 -1.27736 0.00048 -0.00525 0.00440 -0.00085 -1.27822 D27 0.87559 -0.00039 -0.01216 0.00299 -0.00917 0.86642 D28 -1.46429 -0.00015 -0.01034 0.00248 -0.00786 -1.47215 D29 0.72306 0.00015 -0.00460 0.00359 -0.00100 0.72205 D30 2.87601 -0.00073 -0.01151 0.00219 -0.00932 2.86669 D31 0.94994 -0.00020 -0.00177 -0.00164 -0.00342 0.94653 D32 -1.13774 -0.00027 -0.00239 -0.00190 -0.00429 -1.14203 D33 3.05927 -0.00021 -0.00182 -0.00176 -0.00358 3.05568 D34 3.13642 0.00013 0.00478 -0.00049 0.00429 3.14071 D35 1.04873 0.00007 0.00417 -0.00075 0.00341 1.05215 D36 -1.03744 0.00013 0.00474 -0.00062 0.00412 -1.03332 D37 -1.21580 0.00017 0.00477 -0.00022 0.00455 -1.21125 D38 2.97970 0.00011 0.00415 -0.00048 0.00367 2.98337 D39 0.89353 0.00016 0.00472 -0.00034 0.00438 0.89790 D40 -1.13870 0.00043 0.00481 -0.00054 0.00427 -1.13443 D41 3.09685 -0.00020 0.00095 -0.00123 -0.00028 3.09658 D42 1.05694 -0.00038 -0.00094 -0.00186 -0.00280 1.05414 D43 1.76972 0.00053 0.02752 -0.00450 0.02301 1.79273 Item Value Threshold Converged? Maximum Force 0.003514 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.069712 0.001800 NO RMS Displacement 0.015730 0.001200 NO Predicted change in Energy=-1.134564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.479597 -2.284287 0.191149 2 6 0 2.535728 -1.231083 0.464073 3 1 0 2.426854 -1.151165 1.546063 4 1 0 3.514736 -0.847613 0.185190 5 6 0 1.440927 -0.447144 -0.237970 6 1 0 1.596072 -0.477839 -1.320150 7 6 0 0.062145 -1.012808 0.102765 8 1 0 -0.086179 -1.003100 1.185068 9 1 0 0.059069 -2.061148 -0.203957 10 6 0 -1.142771 -0.355706 -0.550042 11 1 0 -0.911134 -0.040062 -1.567191 12 6 0 -2.388200 -1.215410 -0.520418 13 1 0 -2.614023 -1.528307 0.497649 14 1 0 -2.228549 -2.103133 -1.131004 15 1 0 -3.242809 -0.671589 -0.919641 16 8 0 1.626398 0.899503 0.182391 17 8 0 1.080470 1.774206 -0.797404 18 1 0 0.248091 2.035333 -0.384161 19 8 0 -1.434460 0.936840 0.090965 20 8 0 -1.798965 0.817183 1.332439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089439 0.000000 3 H 1.767071 1.090387 0.000000 4 H 1.770757 1.087788 1.768505 0.000000 5 C 2.153619 1.518557 2.156496 2.154095 0.000000 6 H 2.515531 2.152623 3.059207 2.466588 1.093675 7 C 2.732864 2.509343 2.773824 3.457524 1.528763 8 H 3.035214 2.728774 2.543143 3.740391 2.160134 9 H 2.462692 2.696129 3.081727 3.683169 2.125017 10 C 4.170172 3.914852 4.215285 4.740771 2.604082 11 H 4.430052 4.174377 4.697773 4.828179 2.732167 12 C 5.034310 5.021408 5.240154 5.956326 3.915639 13 H 5.158529 5.158431 5.162543 6.174356 4.260596 14 H 4.893623 5.099322 5.453963 6.024453 4.123696 15 H 6.048188 5.968182 6.201191 6.849530 4.738400 16 O 3.296141 2.333586 2.589512 2.572595 1.422870 17 O 4.405242 3.569435 3.982761 3.710132 2.318898 18 H 4.895888 4.077041 4.315848 4.393918 2.758065 19 O 5.070063 4.538887 4.624589 5.261910 3.208031 20 O 5.406270 4.872271 4.666645 5.685345 3.815968 6 7 8 9 10 6 H 0.000000 7 C 2.159586 0.000000 8 H 3.063003 1.092463 0.000000 9 H 2.472879 1.092294 1.752128 0.000000 10 C 2.847673 1.519789 2.132161 2.114882 0.000000 11 H 2.557100 2.163853 3.030334 2.623831 1.089899 12 C 4.130134 2.536453 2.872813 2.608553 1.513626 13 H 4.704549 2.753824 2.671775 2.814533 2.153424 14 H 4.159938 2.821042 3.341259 2.468680 2.137741 15 H 4.859292 3.476272 3.808413 3.653147 2.155585 16 O 2.038533 2.471873 2.749215 3.372126 3.127347 17 O 2.368715 3.100763 3.606203 4.013150 3.088772 18 H 3.001526 3.092383 3.436029 4.104797 2.771115 19 O 3.629970 2.457863 2.603515 3.362371 1.471953 20 O 4.498842 2.885255 2.503754 3.754676 2.313005 11 12 13 14 15 11 H 0.000000 12 C 2.158449 0.000000 13 H 3.062396 1.088743 0.000000 14 H 2.486383 1.089200 1.769613 0.000000 15 H 2.500971 1.088796 1.771454 1.767121 0.000000 16 O 3.222249 4.591709 4.896409 5.059787 5.233735 17 O 2.801897 4.587613 5.121819 5.108293 4.968661 18 H 2.655302 4.187592 4.654977 4.880412 4.449781 19 O 1.994414 2.432198 2.762916 3.371235 2.622688 20 O 3.151343 2.812776 2.619640 3.844651 3.061534 16 17 18 19 20 16 O 0.000000 17 O 1.422372 0.000000 18 H 1.873719 0.965305 0.000000 19 O 3.062451 2.795578 2.064803 0.000000 20 O 3.614208 3.707192 2.936161 1.299399 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 1 0 2.467462 -2.292240 0.191670 2 6 0 2.528143 -1.239548 0.465594 3 1 0 2.417974 -1.160047 1.547484 4 1 0 3.509381 -0.860466 0.188554 5 6 0 1.438142 -0.449843 -0.237457 6 1 0 1.594813 -0.480340 -1.319422 7 6 0 0.056179 -1.009282 0.100661 8 1 0 -0.093771 -0.999805 1.182742 9 1 0 0.048629 -2.057332 -0.206974 10 6 0 -1.144609 -0.345936 -0.553433 11 1 0 -0.909913 -0.030515 -1.569950 12 6 0 -2.394128 -1.199774 -0.526475 13 1 0 -2.623000 -1.512476 0.490971 14 1 0 -2.237727 -2.087716 -1.137585 15 1 0 -3.245542 -0.651579 -0.926544 16 8 0 1.629319 0.895550 0.184357 17 8 0 1.089043 1.773664 -0.795520 18 1 0 0.257267 2.038364 -0.383334 19 8 0 -1.431184 0.947421 0.088244 20 8 0 -1.798169 0.828420 1.329049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591456 1.1417751 0.9248484 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 508.6142282697 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 = 508.6019679710 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001893 0.001513 0.003925 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865147067 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013502 -0.000043281 -0.000005112 2 6 -0.000069232 -0.000039087 0.000035965 3 1 0.000009789 0.000002380 0.000026238 4 1 -0.000002405 0.000033701 -0.000007487 5 6 0.000100705 0.000030478 -0.000037760 6 1 -0.000027458 0.000025212 -0.000020801 7 6 -0.000020393 -0.000044595 0.000078834 8 1 -0.000009389 0.000036633 0.000010165 9 1 0.000020558 -0.000003139 -0.000048557 10 6 -0.000039792 0.000212109 0.000139323 11 1 0.000009188 -0.000020780 -0.000021167 12 6 0.000061927 -0.000083038 0.000002739 13 1 0.000015558 0.000018089 0.000002081 14 1 0.000012354 -0.000025473 -0.000025662 15 1 -0.000003410 0.000040725 -0.000006715 16 8 0.000031743 -0.000182050 0.000049134 17 8 -0.000010629 0.000006356 -0.000059599 18 1 -0.000207805 0.000069462 -0.000048480 19 8 0.000261913 0.000095354 -0.000511455 20 8 -0.000146727 -0.000129058 0.000448317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511455 RMS 0.000114707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481162 RMS 0.000098825 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.08D-04 DEPred=-1.13D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 1.0607D-01 2.2309D-01 Trust test= 9.53D-01 RLast= 7.44D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00306 0.00378 0.00461 0.00478 0.00548 Eigenvalues --- 0.01593 0.02775 0.03300 0.03937 0.04420 Eigenvalues --- 0.04731 0.04998 0.05145 0.05639 0.05642 Eigenvalues --- 0.05661 0.05806 0.07694 0.08107 0.09079 Eigenvalues --- 0.12999 0.15911 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16626 0.17396 0.18714 Eigenvalues --- 0.19834 0.20221 0.25043 0.26757 0.28476 Eigenvalues --- 0.29493 0.29816 0.31025 0.33828 0.33925 Eigenvalues --- 0.33986 0.34128 0.34153 0.34199 0.34257 Eigenvalues --- 0.34298 0.34357 0.34658 0.34836 0.37924 Eigenvalues --- 0.40367 0.48036 0.51901 0.58695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.68390324D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78777 0.10037 0.11186 Iteration 1 RMS(Cart)= 0.00442752 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00004 -0.00022 0.00036 0.00015 2.05889 R2 2.06053 0.00002 -0.00025 0.00034 0.00009 2.06062 R3 2.05562 0.00001 -0.00024 0.00029 0.00005 2.05568 R4 2.86966 0.00001 -0.00020 0.00014 -0.00006 2.86960 R5 2.06675 0.00002 -0.00033 0.00039 0.00007 2.06681 R6 2.88894 -0.00017 -0.00058 0.00029 -0.00028 2.88866 R7 2.68884 -0.00014 -0.00018 0.00011 -0.00006 2.68877 R8 2.06446 0.00001 -0.00030 0.00038 0.00008 2.06454 R9 2.06414 0.00002 -0.00021 0.00028 0.00007 2.06421 R10 2.87199 -0.00010 -0.00048 0.00021 -0.00027 2.87172 R11 2.05961 0.00002 -0.00020 0.00026 0.00005 2.05966 R12 2.86034 -0.00005 -0.00043 0.00025 -0.00018 2.86016 R13 2.78159 -0.00008 0.00015 -0.00031 -0.00017 2.78142 R14 2.05743 -0.00001 -0.00027 0.00029 0.00002 2.05745 R15 2.05829 0.00004 -0.00022 0.00033 0.00012 2.05841 R16 2.05753 0.00003 -0.00023 0.00032 0.00009 2.05762 R17 2.68789 0.00020 0.00011 0.00048 0.00058 2.68848 R18 1.82416 0.00018 -0.00044 0.00089 0.00045 1.82461 R19 2.45551 0.00048 -0.00027 0.00109 0.00082 2.45633 A1 1.89052 -0.00001 0.00001 0.00007 0.00008 1.89059 A2 1.89963 0.00001 0.00002 0.00005 0.00007 1.89970 A3 1.92421 0.00003 0.00013 0.00001 0.00013 1.92435 A4 1.89487 0.00000 0.00007 -0.00011 -0.00004 1.89483 A5 1.92722 0.00002 -0.00018 0.00032 0.00014 1.92736 A6 1.92660 -0.00005 -0.00005 -0.00032 -0.00037 1.92622 A7 1.91845 -0.00001 0.00012 0.00044 0.00057 1.91901 A8 1.93495 0.00005 0.00007 -0.00017 -0.00009 1.93486 A9 1.83178 0.00018 0.00038 0.00000 0.00038 1.83216 A10 1.91569 0.00003 0.00004 0.00002 0.00006 1.91575 A11 1.87591 0.00000 -0.00026 0.00014 -0.00012 1.87579 A12 1.98439 -0.00024 -0.00035 -0.00040 -0.00074 1.98365 A13 1.91768 0.00012 -0.00006 0.00024 0.00017 1.91786 A14 1.87033 0.00007 0.00000 0.00017 0.00017 1.87051 A15 2.04803 -0.00034 -0.00008 -0.00087 -0.00095 2.04707 A16 1.86120 -0.00002 0.00011 0.00045 0.00056 1.86176 A17 1.89026 0.00006 -0.00012 -0.00003 -0.00016 1.89011 A18 1.86724 0.00014 0.00019 0.00017 0.00036 1.86760 A19 1.93648 0.00002 -0.00022 0.00033 0.00012 1.93659 A20 1.98053 -0.00002 0.00012 -0.00033 -0.00021 1.98031 A21 1.92807 -0.00008 0.00015 -0.00060 -0.00044 1.92763 A22 1.93652 -0.00001 -0.00018 0.00021 0.00003 1.93656 A23 1.76626 0.00001 -0.00004 0.00027 0.00023 1.76649 A24 1.90411 0.00009 0.00015 0.00017 0.00032 1.90443 A25 1.93071 -0.00002 -0.00019 0.00011 -0.00008 1.93064 A26 1.90852 0.00000 -0.00001 0.00002 0.00000 1.90852 A27 1.93368 -0.00004 0.00001 -0.00032 -0.00031 1.93337 A28 1.89691 0.00002 0.00005 0.00013 0.00018 1.89709 A29 1.90033 0.00003 0.00012 -0.00005 0.00006 1.90039 A30 1.89292 0.00002 0.00003 0.00013 0.00016 1.89308 A31 1.90549 -0.00023 0.00001 -0.00019 -0.00018 1.90531 A32 1.77463 0.00022 0.00042 0.00038 0.00080 1.77543 A33 1.97229 -0.00020 0.00025 -0.00116 -0.00091 1.97138 D1 -1.11833 0.00002 0.00010 0.00039 0.00049 -1.11784 D2 1.00279 0.00008 0.00028 0.00060 0.00088 1.00367 D3 -3.13084 -0.00008 0.00014 0.00002 0.00016 -3.13068 D4 3.07642 0.00000 0.00012 0.00010 0.00022 3.07664 D5 -1.08564 0.00006 0.00030 0.00031 0.00061 -1.08503 D6 1.06391 -0.00009 0.00016 -0.00027 -0.00011 1.06380 D7 0.98104 0.00002 0.00018 0.00024 0.00042 0.98146 D8 3.10216 0.00008 0.00036 0.00045 0.00081 3.10297 D9 -1.03147 -0.00008 0.00022 -0.00013 0.00009 -1.03138 D10 0.99753 0.00004 -0.00232 -0.00322 -0.00554 0.99199 D11 -1.01810 -0.00003 -0.00242 -0.00396 -0.00638 -1.02448 D12 -3.11698 -0.00005 -0.00261 -0.00375 -0.00636 -3.12334 D13 3.12027 0.00008 -0.00209 -0.00276 -0.00485 3.11542 D14 1.10464 0.00001 -0.00219 -0.00350 -0.00569 1.09895 D15 -0.99424 -0.00001 -0.00238 -0.00329 -0.00567 -0.99991 D16 -1.06127 -0.00006 -0.00263 -0.00284 -0.00546 -1.06673 D17 -3.07690 -0.00013 -0.00272 -0.00358 -0.00630 -3.08320 D18 1.10741 -0.00015 -0.00291 -0.00336 -0.00628 1.10113 D19 2.70747 0.00005 0.00038 0.00107 0.00146 2.70893 D20 0.66563 -0.00003 0.00018 0.00050 0.00068 0.66631 D21 -1.45828 0.00009 0.00053 0.00063 0.00117 -1.45712 D22 0.62836 0.00001 -0.00028 -0.00002 -0.00030 0.62807 D23 2.82256 -0.00002 -0.00060 0.00028 -0.00032 2.82224 D24 -1.31598 0.00003 -0.00020 -0.00019 -0.00039 -1.31637 D25 2.81077 -0.00004 -0.00053 -0.00039 -0.00093 2.80984 D26 -1.27822 -0.00007 -0.00085 -0.00010 -0.00095 -1.27917 D27 0.86642 -0.00002 -0.00045 -0.00057 -0.00102 0.86540 D28 -1.47215 0.00003 -0.00037 0.00019 -0.00018 -1.47232 D29 0.72205 0.00000 -0.00069 0.00049 -0.00020 0.72185 D30 2.86669 0.00005 -0.00029 0.00002 -0.00027 2.86642 D31 0.94653 -0.00001 0.00038 -0.00062 -0.00024 0.94629 D32 -1.14203 -0.00002 0.00044 -0.00086 -0.00042 -1.14245 D33 3.05568 -0.00002 0.00040 -0.00082 -0.00042 3.05526 D34 3.14071 -0.00001 0.00003 -0.00026 -0.00022 3.14048 D35 1.05215 -0.00002 0.00010 -0.00050 -0.00040 1.05175 D36 -1.03332 -0.00003 0.00006 -0.00046 -0.00040 -1.03373 D37 -1.21125 0.00004 -0.00003 0.00027 0.00024 -1.21101 D38 2.98337 0.00003 0.00004 0.00002 0.00006 2.98344 D39 0.89790 0.00003 0.00000 0.00006 0.00006 0.89796 D40 -1.13443 -0.00001 0.00004 -0.00228 -0.00224 -1.13667 D41 3.09658 0.00000 0.00025 -0.00255 -0.00231 3.09427 D42 1.05414 -0.00003 0.00041 -0.00300 -0.00259 1.05155 D43 1.79273 -0.00011 0.00054 0.00256 0.00310 1.79584 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.012603 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-2.300994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481506 -2.283778 0.195975 2 6 0 2.535721 -1.229822 0.466684 3 1 0 2.425151 -1.147600 1.548379 4 1 0 3.514578 -0.845465 0.188378 5 6 0 1.441172 -0.448784 -0.238911 6 1 0 1.597451 -0.481658 -1.320899 7 6 0 0.062636 -1.014733 0.101674 8 1 0 -0.084966 -1.007463 1.184139 9 1 0 0.058519 -2.062206 -0.208117 10 6 0 -1.141706 -0.354253 -0.548443 11 1 0 -0.910239 -0.035493 -1.564690 12 6 0 -2.387813 -1.212880 -0.521008 13 1 0 -2.613235 -1.529023 0.496157 14 1 0 -2.229389 -2.098611 -1.134909 15 1 0 -3.242051 -0.666569 -0.917748 16 8 0 1.623923 0.899143 0.178416 17 8 0 1.076459 1.770540 -0.803914 18 1 0 0.244396 2.033798 -0.390830 19 8 0 -1.431288 0.936285 0.097342 20 8 0 -1.797830 0.811242 1.338139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089517 0.000000 3 H 1.767222 1.090436 0.000000 4 H 1.770887 1.087817 1.768542 0.000000 5 C 2.153747 1.518527 2.156609 2.153821 0.000000 6 H 2.515968 2.153034 3.059628 2.466911 1.093711 7 C 2.733185 2.509113 2.773460 3.457177 1.528613 8 H 3.031869 2.726204 2.540275 3.738248 2.160160 9 H 2.466424 2.699028 3.085892 3.685378 2.125043 10 C 4.171916 3.914151 4.212900 4.739744 2.603076 11 H 4.433809 4.174632 4.696041 4.827868 2.730867 12 C 5.036978 5.021654 5.239393 5.956210 3.914657 13 H 5.159084 5.157726 5.161199 6.173497 4.259748 14 H 4.898782 5.101585 5.456116 6.026161 4.122834 15 H 6.051020 5.967962 6.199222 6.848909 4.737175 16 O 3.296475 2.333875 2.589966 2.572612 1.422837 17 O 4.405841 3.570160 3.983440 3.711139 2.318974 18 H 4.898006 4.078814 4.317119 4.395421 2.760174 19 O 5.068381 4.534931 4.617381 5.257805 3.206634 20 O 5.403370 4.868783 4.659918 5.682280 3.816527 6 7 8 9 10 6 H 0.000000 7 C 2.159523 0.000000 8 H 3.063040 1.092506 0.000000 9 H 2.470774 1.092332 1.752555 0.000000 10 C 2.848841 1.519647 2.131953 2.115057 0.000000 11 H 2.558712 2.163832 3.030159 2.624186 1.089928 12 C 4.129992 2.536079 2.872773 2.608408 1.513531 13 H 4.704098 2.753252 2.671607 2.813993 2.153293 14 H 4.158585 2.820870 3.341727 2.468763 2.137705 15 H 4.859784 3.475831 3.808061 3.653101 2.155314 16 O 2.038445 2.471119 2.750805 3.371867 3.122183 17 O 2.368777 3.099302 3.608125 4.010128 3.082250 18 H 3.003882 3.093403 3.440680 4.104289 2.765666 19 O 3.632523 2.457295 2.602282 3.362110 1.471864 20 O 4.502222 2.885197 2.503060 3.754151 2.312589 11 12 13 14 15 11 H 0.000000 12 C 2.158411 0.000000 13 H 3.062338 1.088754 0.000000 14 H 2.486227 1.089262 1.769787 0.000000 15 H 2.500828 1.088845 1.771543 1.767311 0.000000 16 O 3.214645 4.587359 4.893920 5.055627 5.227880 17 O 2.790610 4.580613 5.117728 5.099855 4.960039 18 H 2.644446 4.181673 4.652579 4.873404 4.441277 19 O 1.994541 2.432326 2.762933 3.371350 2.622673 20 O 3.151379 2.810974 2.617376 3.843104 3.059203 16 17 18 19 20 16 O 0.000000 17 O 1.422681 0.000000 18 H 1.874720 0.965542 0.000000 19 O 3.056512 2.792317 2.061738 0.000000 20 O 3.614011 3.710819 2.941881 1.299833 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 1 0 2.470475 -2.289903 0.194122 2 6 0 2.528414 -1.236956 0.467966 3 1 0 2.415462 -1.157340 1.549610 4 1 0 3.509566 -0.855913 0.193211 5 6 0 1.438920 -0.449342 -0.238145 6 1 0 1.597786 -0.479802 -1.319828 7 6 0 0.057177 -1.010479 0.097368 8 1 0 -0.093121 -1.005661 1.179476 9 1 0 0.049462 -2.057042 -0.215414 10 6 0 -1.142752 -0.343120 -0.553885 11 1 0 -0.907394 -0.022450 -1.568636 12 6 0 -2.392502 -1.196596 -0.532020 13 1 0 -2.621806 -1.514676 0.483672 14 1 0 -2.236236 -2.081238 -1.148041 15 1 0 -3.243447 -0.645590 -0.929344 16 8 0 1.626251 0.896618 0.183474 17 8 0 1.084912 1.773083 -0.797740 18 1 0 0.252919 2.038650 -0.385997 19 8 0 -1.428563 0.946783 0.094843 20 8 0 -1.798751 0.819756 1.334356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2595477 1.1420016 0.9264814 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 508.7283872089 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 = 508.7161264241 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001004 0.000022 -0.000366 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865148727 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001145 0.000012319 0.000001243 2 6 0.000010560 0.000013500 -0.000017061 3 1 -0.000003326 0.000005581 -0.000016578 4 1 0.000011020 -0.000006601 0.000007508 5 6 -0.000004851 0.000050055 0.000028102 6 1 -0.000005227 -0.000008959 0.000013282 7 6 0.000022844 -0.000067897 0.000009876 8 1 -0.000006842 0.000010033 -0.000028997 9 1 0.000013976 0.000008424 -0.000000723 10 6 -0.000074468 0.000157991 0.000032261 11 1 -0.000000052 -0.000047289 0.000007630 12 6 -0.000010656 -0.000058292 -0.000021215 13 1 0.000006251 0.000005072 -0.000024621 14 1 0.000002178 0.000014793 -0.000002279 15 1 -0.000006229 -0.000005978 0.000003867 16 8 -0.000004592 0.000012575 -0.000011667 17 8 0.000001998 0.000007933 -0.000001921 18 1 0.000043013 -0.000065201 0.000018226 19 8 0.000019371 -0.000094543 -0.000077419 20 8 -0.000013825 0.000056486 0.000080487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157991 RMS 0.000037001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157103 RMS 0.000029286 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.66D-06 DEPred=-2.30D-06 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.7838D-01 5.6285D-02 Trust test= 7.21D-01 RLast= 1.88D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00333 0.00379 0.00459 0.00478 0.00618 Eigenvalues --- 0.01610 0.02736 0.03303 0.03988 0.04443 Eigenvalues --- 0.04765 0.04981 0.05195 0.05641 0.05643 Eigenvalues --- 0.05669 0.05805 0.07691 0.08104 0.09068 Eigenvalues --- 0.12914 0.15884 0.15986 0.16000 0.16000 Eigenvalues --- 0.16011 0.16060 0.16770 0.17443 0.18887 Eigenvalues --- 0.19864 0.20495 0.26193 0.27489 0.28429 Eigenvalues --- 0.29509 0.29836 0.31547 0.33811 0.33920 Eigenvalues --- 0.33967 0.34115 0.34162 0.34209 0.34216 Eigenvalues --- 0.34306 0.34342 0.34982 0.35473 0.37880 Eigenvalues --- 0.40399 0.49138 0.51636 0.56917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.77209724D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77583 0.20077 0.01882 0.00458 Iteration 1 RMS(Cart)= 0.00103242 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 -0.00001 -0.00005 0.00003 -0.00002 2.05887 R2 2.06062 -0.00002 -0.00004 0.00000 -0.00004 2.06059 R3 2.05568 0.00000 -0.00002 0.00003 0.00001 2.05568 R4 2.86960 -0.00001 0.00004 -0.00009 -0.00005 2.86955 R5 2.06681 -0.00001 -0.00003 0.00000 -0.00003 2.06678 R6 2.88866 0.00004 0.00005 0.00006 0.00011 2.88877 R7 2.68877 -0.00004 0.00000 -0.00009 -0.00009 2.68868 R8 2.06454 -0.00003 -0.00004 -0.00003 -0.00007 2.06447 R9 2.06421 -0.00001 -0.00003 0.00001 -0.00002 2.06418 R10 2.87172 0.00008 0.00007 0.00010 0.00017 2.87189 R11 2.05966 -0.00002 -0.00002 -0.00003 -0.00005 2.05962 R12 2.86016 0.00003 0.00005 -0.00001 0.00004 2.86020 R13 2.78142 -0.00003 0.00005 -0.00018 -0.00013 2.78129 R14 2.05745 -0.00003 -0.00002 -0.00005 -0.00007 2.05738 R15 2.05841 -0.00001 -0.00004 0.00001 -0.00003 2.05838 R16 2.05762 0.00000 -0.00003 0.00004 0.00000 2.05762 R17 2.68848 -0.00007 -0.00016 0.00003 -0.00013 2.68834 R18 1.82461 -0.00005 -0.00014 0.00010 -0.00004 1.82457 R19 2.45633 0.00008 -0.00024 0.00039 0.00014 2.45647 A1 1.89059 0.00001 -0.00003 0.00004 0.00001 1.89060 A2 1.89970 -0.00001 -0.00002 0.00002 0.00000 1.89970 A3 1.92435 -0.00001 0.00000 -0.00001 -0.00001 1.92433 A4 1.89483 0.00000 0.00000 -0.00002 -0.00002 1.89481 A5 1.92736 -0.00001 -0.00005 -0.00002 -0.00007 1.92729 A6 1.92622 0.00003 0.00010 -0.00001 0.00010 1.92632 A7 1.91901 -0.00001 -0.00012 0.00004 -0.00009 1.91893 A8 1.93486 0.00002 0.00007 -0.00006 0.00001 1.93487 A9 1.83216 -0.00003 0.00001 -0.00005 -0.00004 1.83212 A10 1.91575 -0.00002 -0.00005 -0.00006 -0.00011 1.91564 A11 1.87579 0.00001 -0.00002 0.00007 0.00005 1.87584 A12 1.98365 0.00002 0.00010 0.00007 0.00018 1.98383 A13 1.91786 -0.00001 -0.00007 0.00010 0.00004 1.91789 A14 1.87051 -0.00002 -0.00001 -0.00012 -0.00013 1.87037 A15 2.04707 0.00004 0.00019 -0.00007 0.00013 2.04720 A16 1.86176 0.00001 -0.00013 0.00021 0.00008 1.86184 A17 1.89011 -0.00002 0.00002 -0.00009 -0.00007 1.89004 A18 1.86760 -0.00001 -0.00003 -0.00001 -0.00004 1.86756 A19 1.93659 0.00000 -0.00011 -0.00016 -0.00026 1.93633 A20 1.98031 -0.00002 0.00008 -0.00014 -0.00006 1.98025 A21 1.92763 0.00001 0.00015 0.00007 0.00022 1.92784 A22 1.93656 -0.00002 -0.00006 -0.00030 -0.00036 1.93619 A23 1.76649 0.00000 -0.00006 0.00018 0.00012 1.76661 A24 1.90443 0.00004 -0.00001 0.00040 0.00039 1.90482 A25 1.93064 0.00000 0.00000 0.00000 -0.00001 1.93063 A26 1.90852 -0.00001 0.00001 -0.00008 -0.00006 1.90846 A27 1.93337 0.00001 0.00010 -0.00007 0.00003 1.93339 A28 1.89709 0.00001 -0.00005 0.00010 0.00005 1.89714 A29 1.90039 -0.00001 -0.00001 0.00001 0.00000 1.90039 A30 1.89308 0.00000 -0.00005 0.00004 0.00000 1.89308 A31 1.90531 -0.00005 0.00013 -0.00015 -0.00002 1.90529 A32 1.77543 -0.00011 0.00000 -0.00032 -0.00032 1.77511 A33 1.97138 0.00016 0.00036 0.00009 0.00044 1.97183 D1 -1.11784 0.00000 -0.00010 0.00011 0.00001 -1.11783 D2 1.00367 -0.00001 -0.00019 0.00001 -0.00018 1.00349 D3 -3.13068 0.00001 -0.00002 0.00004 0.00001 -3.13067 D4 3.07664 0.00000 -0.00003 0.00009 0.00006 3.07669 D5 -1.08503 -0.00001 -0.00012 -0.00001 -0.00014 -1.08517 D6 1.06380 0.00001 0.00005 0.00001 0.00006 1.06386 D7 0.98146 0.00000 -0.00006 0.00012 0.00006 0.98152 D8 3.10297 -0.00001 -0.00016 0.00003 -0.00013 3.10284 D9 -1.03138 0.00001 0.00001 0.00005 0.00006 -1.03131 D10 0.99199 0.00000 0.00092 0.00043 0.00136 0.99335 D11 -1.02448 0.00001 0.00112 0.00020 0.00132 -1.02316 D12 -3.12334 0.00001 0.00104 0.00035 0.00139 -3.12195 D13 3.11542 0.00000 0.00078 0.00040 0.00118 3.11660 D14 1.09895 0.00000 0.00098 0.00016 0.00114 1.10009 D15 -0.99991 0.00000 0.00090 0.00031 0.00121 -0.99869 D16 -1.06673 0.00001 0.00079 0.00049 0.00128 -1.06545 D17 -3.08320 0.00001 0.00099 0.00026 0.00124 -3.08196 D18 1.10113 0.00001 0.00091 0.00041 0.00132 1.10245 D19 2.70893 -0.00001 -0.00013 -0.00007 -0.00020 2.70873 D20 0.66631 0.00001 0.00001 -0.00012 -0.00011 0.66620 D21 -1.45712 0.00001 0.00002 -0.00014 -0.00011 -1.45723 D22 0.62807 0.00001 0.00023 0.00015 0.00038 0.62844 D23 2.82224 -0.00003 0.00012 -0.00049 -0.00037 2.82187 D24 -1.31637 0.00001 0.00027 -0.00001 0.00026 -1.31611 D25 2.80984 0.00002 0.00030 0.00017 0.00046 2.81031 D26 -1.27917 -0.00002 0.00019 -0.00047 -0.00028 -1.27945 D27 0.86540 0.00002 0.00035 0.00000 0.00035 0.86575 D28 -1.47232 0.00002 0.00014 0.00036 0.00050 -1.47182 D29 0.72185 -0.00002 0.00003 -0.00028 -0.00024 0.72161 D30 2.86642 0.00002 0.00019 0.00020 0.00038 2.86681 D31 0.94629 0.00001 0.00012 -0.00027 -0.00015 0.94614 D32 -1.14245 0.00001 0.00017 -0.00034 -0.00016 -1.14261 D33 3.05526 0.00002 0.00016 -0.00030 -0.00014 3.05512 D34 3.14048 -0.00002 -0.00001 -0.00083 -0.00084 3.13964 D35 1.05175 -0.00002 0.00004 -0.00090 -0.00086 1.05089 D36 -1.03373 -0.00001 0.00003 -0.00087 -0.00083 -1.03456 D37 -1.21101 -0.00001 -0.00012 -0.00055 -0.00068 -1.21169 D38 2.98344 -0.00001 -0.00007 -0.00063 -0.00069 2.98274 D39 0.89796 -0.00001 -0.00008 -0.00059 -0.00067 0.89729 D40 -1.13667 0.00001 0.00044 0.00074 0.00118 -1.13549 D41 3.09427 0.00001 0.00053 0.00080 0.00133 3.09560 D42 1.05155 0.00002 0.00064 0.00089 0.00153 1.05307 D43 1.79584 -0.00004 -0.00101 -0.00222 -0.00324 1.79260 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004190 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-2.895168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481018 -2.283874 0.194863 2 6 0 2.535699 -1.230088 0.466102 3 1 0 2.425554 -1.148389 1.547860 4 1 0 3.514597 -0.845932 0.187654 5 6 0 1.441097 -0.448350 -0.238581 6 1 0 1.596948 -0.480773 -1.320629 7 6 0 0.062497 -1.014217 0.102133 8 1 0 -0.085300 -1.006353 1.184532 9 1 0 0.058620 -2.061830 -0.207142 10 6 0 -1.141975 -0.354301 -0.548529 11 1 0 -0.910331 -0.036577 -1.565031 12 6 0 -2.387778 -1.213409 -0.521078 13 1 0 -2.613204 -1.529403 0.496093 14 1 0 -2.228878 -2.099169 -1.134789 15 1 0 -3.242187 -0.667533 -0.918055 16 8 0 1.624507 0.899244 0.179365 17 8 0 1.077153 1.771299 -0.802339 18 1 0 0.243987 2.032131 -0.389988 19 8 0 -1.431849 0.936732 0.095981 20 8 0 -1.797180 0.813459 1.337391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089507 0.000000 3 H 1.767203 1.090416 0.000000 4 H 1.770879 1.087819 1.768518 0.000000 5 C 2.153707 1.518501 2.156521 2.153869 0.000000 6 H 2.515843 2.152936 3.059498 2.466909 1.093694 7 C 2.733107 2.509144 2.773476 3.457257 1.528669 8 H 3.032737 2.726873 2.540979 3.738818 2.160210 9 H 2.465547 2.698328 3.084929 3.684841 2.124982 10 C 4.171566 3.914303 4.213394 4.739972 2.603300 11 H 4.432699 4.174338 4.696206 4.827728 2.730978 12 C 5.036233 5.021497 5.239552 5.956121 3.914767 13 H 5.158592 5.157683 5.161441 6.173509 4.259786 14 H 4.897470 5.100917 5.455670 6.025527 4.122755 15 H 6.050308 5.967942 6.199617 6.848982 4.737391 16 O 3.296375 2.333783 2.589837 2.572576 1.422789 17 O 4.405641 3.569962 3.983240 3.710946 2.318862 18 H 4.896351 4.077610 4.316271 4.394748 2.758402 19 O 5.068787 4.535806 4.619009 5.258671 3.206899 20 O 5.403871 4.869196 4.660969 5.682468 3.816057 6 7 8 9 10 6 H 0.000000 7 C 2.159479 0.000000 8 H 3.063009 1.092471 0.000000 9 H 2.471042 1.092319 1.752570 0.000000 10 C 2.848479 1.519737 2.131955 2.115095 0.000000 11 H 2.558025 2.163703 3.030056 2.623811 1.089902 12 C 4.129658 2.536122 2.872870 2.608302 1.513553 13 H 4.703773 2.753180 2.671672 2.813657 2.153280 14 H 4.158207 2.820904 3.341919 2.468719 2.137667 15 H 4.859441 3.475904 3.808097 3.653052 2.155355 16 O 2.038428 2.471269 2.750473 3.371847 3.123240 17 O 2.368679 3.099467 3.607534 4.010555 3.083363 18 H 3.001879 3.091174 3.438012 4.102232 2.764251 19 O 3.631764 2.457500 2.602636 3.362254 1.471797 20 O 4.501134 2.885249 2.503121 3.754579 2.312932 11 12 13 14 15 11 H 0.000000 12 C 2.158153 0.000000 13 H 3.062114 1.088718 0.000000 14 H 2.485551 1.089247 1.769778 0.000000 15 H 2.500847 1.088846 1.771512 1.767300 0.000000 16 O 3.216222 4.588285 4.894573 5.056289 5.229133 17 O 2.792885 4.581848 5.118525 5.101067 4.961652 18 H 2.644377 4.180538 4.651151 4.872107 4.440771 19 O 1.994561 2.432626 2.763605 3.371460 2.622835 20 O 3.151685 2.812634 2.619672 3.844664 3.060788 16 17 18 19 20 16 O 0.000000 17 O 1.422610 0.000000 18 H 1.874415 0.965522 0.000000 19 O 3.057723 2.792592 2.060216 0.000000 20 O 3.613354 3.709136 2.938598 1.299908 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 1 0 2.470001 -2.290138 0.193913 2 6 0 2.528447 -1.237171 0.467535 3 1 0 2.416205 -1.157325 1.549216 4 1 0 3.509559 -0.856496 0.192111 5 6 0 1.438694 -0.449384 -0.237927 6 1 0 1.596848 -0.480143 -1.319688 7 6 0 0.056991 -1.010237 0.098476 8 1 0 -0.093213 -1.004070 1.180555 9 1 0 0.049458 -2.057163 -0.213053 10 6 0 -1.143259 -0.343929 -0.553471 11 1 0 -0.908006 -0.025001 -1.568767 12 6 0 -2.392680 -1.197904 -0.530661 13 1 0 -2.621709 -1.515130 0.485321 14 1 0 -2.236078 -2.083004 -1.145912 15 1 0 -3.243916 -0.647633 -0.928384 16 8 0 1.626759 0.896540 0.183320 17 8 0 1.085247 1.772959 -0.797738 18 1 0 0.252245 2.036373 -0.386700 19 8 0 -1.429219 0.946919 0.093154 20 8 0 -1.797857 0.822516 1.333473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591488 1.1421025 0.9262300 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 508.7105741859 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 = 508.6983118892 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 -0.000055 0.000040 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865148992 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003822 0.000004417 0.000002738 2 6 0.000007500 -0.000007745 -0.000002436 3 1 0.000000686 0.000001451 -0.000000239 4 1 0.000002653 -0.000000687 0.000002890 5 6 0.000011954 0.000018965 0.000015922 6 1 -0.000003155 -0.000000573 -0.000000765 7 6 0.000003962 -0.000024576 0.000010074 8 1 0.000003000 0.000001102 -0.000004354 9 1 0.000002124 0.000005215 -0.000000343 10 6 -0.000017826 0.000071458 0.000027420 11 1 0.000001578 0.000002415 -0.000003866 12 6 -0.000012468 -0.000001082 0.000009795 13 1 -0.000005979 -0.000006577 0.000004606 14 1 0.000004081 0.000007136 -0.000000250 15 1 -0.000003983 -0.000004791 0.000002419 16 8 0.000001358 -0.000013374 -0.000013429 17 8 -0.000022410 0.000003461 0.000015069 18 1 0.000015507 0.000013817 -0.000012964 19 8 0.000018003 -0.000053357 -0.000059919 20 8 -0.000010408 -0.000016673 0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071458 RMS 0.000016982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084563 RMS 0.000012781 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -2.64D-07 DEPred=-2.90D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 6.04D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00330 0.00379 0.00441 0.00483 0.00652 Eigenvalues --- 0.01730 0.02879 0.03304 0.03851 0.04429 Eigenvalues --- 0.04760 0.04956 0.05182 0.05640 0.05644 Eigenvalues --- 0.05667 0.05804 0.07685 0.08087 0.09067 Eigenvalues --- 0.12948 0.15904 0.15947 0.16000 0.16002 Eigenvalues --- 0.16036 0.16050 0.16732 0.18048 0.18877 Eigenvalues --- 0.19874 0.20495 0.25771 0.27741 0.28914 Eigenvalues --- 0.29484 0.29793 0.30569 0.33785 0.33884 Eigenvalues --- 0.33972 0.34106 0.34160 0.34189 0.34221 Eigenvalues --- 0.34305 0.34323 0.35045 0.37121 0.37765 Eigenvalues --- 0.40186 0.50751 0.51538 0.55504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.93005170D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82221 0.15627 0.03388 -0.00383 -0.00854 Iteration 1 RMS(Cart)= 0.00027730 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 0.00000 0.00002 -0.00002 -0.00001 2.05886 R2 2.06059 0.00000 0.00002 -0.00002 0.00000 2.06059 R3 2.05568 0.00000 0.00002 -0.00001 0.00001 2.05569 R4 2.86955 0.00001 0.00003 0.00000 0.00004 2.86959 R5 2.06678 0.00000 0.00003 -0.00002 0.00001 2.06679 R6 2.88877 0.00002 0.00003 0.00003 0.00006 2.88883 R7 2.68868 0.00000 0.00003 -0.00007 -0.00005 2.68864 R8 2.06447 0.00000 0.00003 -0.00005 -0.00002 2.06446 R9 2.06418 0.00000 0.00002 -0.00003 -0.00001 2.06417 R10 2.87189 0.00003 0.00002 0.00010 0.00012 2.87200 R11 2.05962 0.00000 0.00002 -0.00001 0.00001 2.05962 R12 2.86020 0.00002 0.00004 0.00003 0.00006 2.86026 R13 2.78129 -0.00008 0.00002 -0.00028 -0.00026 2.78104 R14 2.05738 0.00001 0.00003 -0.00002 0.00001 2.05739 R15 2.05838 -0.00001 0.00002 -0.00003 -0.00001 2.05836 R16 2.05762 0.00000 0.00001 -0.00001 0.00001 2.05763 R17 2.68834 0.00001 -0.00001 -0.00002 -0.00002 2.68832 R18 1.82457 -0.00002 0.00003 -0.00005 -0.00003 1.82454 R19 2.45647 0.00001 -0.00003 0.00008 0.00004 2.45651 A1 1.89060 0.00000 -0.00001 0.00000 -0.00001 1.89059 A2 1.89970 0.00000 -0.00001 -0.00001 -0.00002 1.89968 A3 1.92433 0.00000 0.00000 0.00002 0.00002 1.92435 A4 1.89481 0.00000 0.00000 -0.00002 -0.00002 1.89479 A5 1.92729 0.00000 0.00002 -0.00004 -0.00002 1.92728 A6 1.92632 0.00001 0.00000 0.00005 0.00005 1.92636 A7 1.91893 0.00000 -0.00001 -0.00001 -0.00001 1.91891 A8 1.93487 0.00000 0.00001 0.00003 0.00004 1.93491 A9 1.83212 -0.00001 -0.00001 0.00004 0.00003 1.83214 A10 1.91564 0.00000 0.00001 -0.00009 -0.00008 1.91556 A11 1.87584 0.00000 0.00000 -0.00002 -0.00001 1.87582 A12 1.98383 0.00001 0.00000 0.00004 0.00004 1.98387 A13 1.91789 -0.00001 -0.00001 0.00000 -0.00001 1.91788 A14 1.87037 -0.00001 0.00003 -0.00006 -0.00003 1.87034 A15 2.04720 0.00002 0.00000 0.00001 0.00001 2.04721 A16 1.86184 0.00000 -0.00004 0.00007 0.00003 1.86187 A17 1.89004 0.00000 0.00002 -0.00002 0.00000 1.89003 A18 1.86756 -0.00001 0.00000 0.00001 0.00001 1.86756 A19 1.93633 0.00000 0.00004 -0.00008 -0.00004 1.93629 A20 1.98025 0.00000 0.00001 -0.00004 -0.00002 1.98023 A21 1.92784 0.00001 -0.00003 0.00010 0.00007 1.92791 A22 1.93619 0.00001 0.00006 -0.00007 0.00000 1.93619 A23 1.76661 0.00000 -0.00002 0.00003 0.00001 1.76662 A24 1.90482 -0.00001 -0.00007 0.00006 -0.00001 1.90481 A25 1.93063 0.00001 0.00001 0.00004 0.00006 1.93069 A26 1.90846 -0.00001 0.00002 -0.00009 -0.00007 1.90838 A27 1.93339 0.00001 0.00001 0.00003 0.00004 1.93343 A28 1.89714 0.00000 -0.00002 0.00003 0.00001 1.89715 A29 1.90039 -0.00001 -0.00001 -0.00001 -0.00002 1.90037 A30 1.89308 0.00000 -0.00001 0.00000 -0.00001 1.89307 A31 1.90529 0.00004 0.00003 -0.00001 0.00002 1.90531 A32 1.77511 0.00003 0.00005 0.00003 0.00008 1.77519 A33 1.97183 -0.00004 -0.00004 -0.00003 -0.00008 1.97175 D1 -1.11783 0.00000 -0.00002 0.00008 0.00006 -1.11777 D2 1.00349 -0.00001 -0.00001 -0.00001 -0.00002 1.00347 D3 -3.13067 0.00001 -0.00001 0.00009 0.00007 -3.13060 D4 3.07669 0.00000 -0.00002 0.00010 0.00008 3.07677 D5 -1.08517 -0.00001 -0.00001 0.00001 -0.00001 -1.08518 D6 1.06386 0.00001 -0.00002 0.00010 0.00008 1.06394 D7 0.98152 0.00000 -0.00003 0.00011 0.00008 0.98160 D8 3.10284 -0.00001 -0.00002 0.00002 0.00000 3.10284 D9 -1.03131 0.00001 -0.00002 0.00012 0.00009 -1.03122 D10 0.99335 0.00000 0.00000 0.00014 0.00014 0.99348 D11 -1.02316 0.00000 0.00003 0.00009 0.00012 -1.02305 D12 -3.12195 0.00000 0.00002 0.00011 0.00013 -3.12182 D13 3.11660 0.00000 0.00000 0.00010 0.00009 3.11669 D14 1.10009 0.00000 0.00003 0.00004 0.00007 1.10016 D15 -0.99869 0.00000 0.00002 0.00007 0.00009 -0.99861 D16 -1.06545 0.00000 0.00001 0.00004 0.00005 -1.06540 D17 -3.08196 0.00000 0.00004 -0.00001 0.00003 -3.08193 D18 1.10245 0.00000 0.00002 0.00001 0.00004 1.10249 D19 2.70873 0.00000 0.00002 -0.00002 0.00000 2.70873 D20 0.66620 0.00000 0.00003 -0.00002 0.00001 0.66621 D21 -1.45723 0.00000 0.00002 0.00007 0.00009 -1.45714 D22 0.62844 0.00000 0.00000 0.00009 0.00010 0.62854 D23 2.82187 0.00000 0.00014 -0.00009 0.00004 2.82192 D24 -1.31611 -0.00001 0.00003 0.00004 0.00007 -1.31605 D25 2.81031 0.00000 0.00001 0.00008 0.00009 2.81039 D26 -1.27945 0.00001 0.00014 -0.00011 0.00003 -1.27942 D27 0.86575 0.00000 0.00003 0.00003 0.00006 0.86580 D28 -1.47182 0.00000 -0.00003 0.00015 0.00013 -1.47169 D29 0.72161 0.00001 0.00010 -0.00003 0.00007 0.72168 D30 2.86681 0.00000 0.00000 0.00010 0.00010 2.86691 D31 0.94614 0.00000 0.00002 -0.00031 -0.00029 0.94585 D32 -1.14261 0.00000 0.00002 -0.00032 -0.00030 -1.14292 D33 3.05512 0.00000 0.00002 -0.00028 -0.00026 3.05486 D34 3.13964 0.00000 0.00014 -0.00050 -0.00037 3.13928 D35 1.05089 0.00000 0.00014 -0.00051 -0.00037 1.05051 D36 -1.03456 0.00000 0.00014 -0.00047 -0.00033 -1.03490 D37 -1.21169 -0.00001 0.00010 -0.00046 -0.00036 -1.21205 D38 2.98274 -0.00001 0.00011 -0.00047 -0.00037 2.98237 D39 0.89729 0.00000 0.00010 -0.00043 -0.00033 0.89696 D40 -1.13549 -0.00001 -0.00018 -0.00065 -0.00083 -1.13632 D41 3.09560 -0.00001 -0.00020 -0.00062 -0.00082 3.09478 D42 1.05307 -0.00001 -0.00024 -0.00058 -0.00082 1.05226 D43 1.79260 0.00002 0.00038 0.00009 0.00047 1.79307 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-3.695702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481114 -2.283920 0.194763 2 6 0 2.535817 -1.230149 0.466039 3 1 0 2.425732 -1.148500 1.547805 4 1 0 3.514726 -0.846014 0.187582 5 6 0 1.441161 -0.448350 -0.238537 6 1 0 1.596909 -0.480784 -1.320602 7 6 0 0.062524 -1.014198 0.102201 8 1 0 -0.085274 -1.006266 1.184591 9 1 0 0.058669 -2.061816 -0.207038 10 6 0 -1.141992 -0.354288 -0.548526 11 1 0 -0.910333 -0.036718 -1.565078 12 6 0 -2.387823 -1.213410 -0.520965 13 1 0 -2.613109 -1.529588 0.496187 14 1 0 -2.228977 -2.099045 -1.134856 15 1 0 -3.242324 -0.667510 -0.917722 16 8 0 1.624650 0.899225 0.179356 17 8 0 1.077223 1.771290 -0.802283 18 1 0 0.244313 2.032538 -0.389715 19 8 0 -1.431863 0.936718 0.095729 20 8 0 -1.798150 0.813455 1.336883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089503 0.000000 3 H 1.767192 1.090415 0.000000 4 H 1.770869 1.087823 1.768506 0.000000 5 C 2.153733 1.518522 2.156527 2.153923 0.000000 6 H 2.515839 2.152947 3.059502 2.466989 1.093697 7 C 2.733192 2.509221 2.773546 3.457351 1.528701 8 H 3.032904 2.727006 2.541123 3.738945 2.160225 9 H 2.465566 2.698327 3.084900 3.684865 2.124982 10 C 4.171673 3.914429 4.213553 4.740113 2.603387 11 H 4.432704 4.174406 4.696321 4.827828 2.731058 12 C 5.036348 5.021622 5.239688 5.956266 3.914870 13 H 5.158583 5.157714 5.161496 6.173562 4.259813 14 H 4.897655 5.101089 5.455870 6.025699 4.122875 15 H 6.050466 5.968104 6.199760 6.849181 4.737548 16 O 3.296388 2.333805 2.589896 2.572608 1.422765 17 O 4.405648 3.569981 3.983285 3.711001 2.318849 18 H 4.896601 4.077797 4.316431 4.394876 2.758642 19 O 5.068896 4.535959 4.619274 5.258832 3.206933 20 O 5.404652 4.870108 4.662073 5.683430 3.816705 6 7 8 9 10 6 H 0.000000 7 C 2.159453 0.000000 8 H 3.062983 1.092463 0.000000 9 H 2.471005 1.092312 1.752580 0.000000 10 C 2.848452 1.519798 2.132000 2.115148 0.000000 11 H 2.557973 2.163733 3.030087 2.623787 1.089906 12 C 4.129679 2.536183 2.872901 2.608383 1.513587 13 H 4.703718 2.753155 2.671650 2.813572 2.153356 14 H 4.158205 2.821025 3.342074 2.468918 2.137638 15 H 4.859563 3.475983 3.808075 3.653178 2.155413 16 O 2.038399 2.471311 2.750497 3.371848 3.123366 17 O 2.368663 3.099459 3.607476 4.010544 3.083405 18 H 3.002142 3.091542 3.438225 4.102629 2.764779 19 O 3.631634 2.457500 2.602711 3.362225 1.471661 20 O 4.501522 2.885630 2.503701 3.754817 2.312776 11 12 13 14 15 11 H 0.000000 12 C 2.158183 0.000000 13 H 3.062176 1.088724 0.000000 14 H 2.485379 1.089240 1.769785 0.000000 15 H 2.501030 1.088850 1.771504 1.767289 0.000000 16 O 3.216392 4.588422 4.894702 5.056404 5.229309 17 O 2.793050 4.581934 5.118629 5.101084 4.961810 18 H 2.645091 4.181094 4.651712 4.872615 4.441361 19 O 1.994455 2.432534 2.763760 3.371288 2.622670 20 O 3.151570 2.812026 2.619308 3.844185 3.059761 16 17 18 19 20 16 O 0.000000 17 O 1.422599 0.000000 18 H 1.874452 0.965506 0.000000 19 O 3.057887 2.792571 2.060593 0.000000 20 O 3.614247 3.709615 2.939210 1.299931 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 1 0 2.470282 -2.290061 0.193696 2 6 0 2.528690 -1.237131 0.467453 3 1 0 2.416484 -1.157443 1.549148 4 1 0 3.509795 -0.856398 0.192071 5 6 0 1.438851 -0.449277 -0.237844 6 1 0 1.596920 -0.479938 -1.319624 7 6 0 0.057135 -1.010219 0.098509 8 1 0 -0.093086 -1.004092 1.180577 9 1 0 0.049686 -2.057120 -0.213083 10 6 0 -1.143185 -0.343921 -0.553462 11 1 0 -0.907918 -0.025039 -1.568774 12 6 0 -2.392587 -1.197981 -0.530640 13 1 0 -2.621476 -1.515497 0.485290 14 1 0 -2.235981 -2.082889 -1.146151 15 1 0 -3.243940 -0.647694 -0.928105 16 8 0 1.626914 0.896599 0.183478 17 8 0 1.085297 1.773089 -0.797442 18 1 0 0.252531 2.036834 -0.386174 19 8 0 -1.429222 0.946825 0.093025 20 8 0 -1.798828 0.822301 1.333068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593988 1.1419604 0.9260880 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 508.7020548784 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 = 508.6897930918 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000040 -0.000033 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865149035 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001101 0.000002814 0.000000833 2 6 -0.000000971 -0.000000328 0.000001739 3 1 0.000000667 0.000000827 0.000001538 4 1 -0.000002466 0.000002025 -0.000000158 5 6 0.000000623 0.000004804 -0.000003429 6 1 0.000000498 -0.000001493 -0.000000659 7 6 0.000001844 -0.000001278 0.000003933 8 1 0.000000174 0.000000041 0.000002715 9 1 -0.000001347 0.000001878 -0.000000306 10 6 -0.000012746 0.000033460 0.000008897 11 1 0.000002174 -0.000003777 -0.000004267 12 6 0.000000917 -0.000009396 0.000004292 13 1 -0.000001088 -0.000003048 -0.000001949 14 1 0.000001302 -0.000000389 -0.000001525 15 1 0.000002109 -0.000001947 0.000001554 16 8 0.000001556 -0.000006234 0.000005680 17 8 -0.000008328 0.000007350 -0.000003294 18 1 0.000003896 0.000002476 -0.000003330 19 8 0.000009777 -0.000025088 -0.000015938 20 8 0.000000310 -0.000002699 0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033460 RMS 0.000006921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030422 RMS 0.000004429 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -4.36D-08 DEPred=-3.70D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.90D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00337 0.00374 0.00395 0.00529 0.00691 Eigenvalues --- 0.01722 0.02843 0.03305 0.03707 0.04427 Eigenvalues --- 0.04771 0.05036 0.05271 0.05638 0.05645 Eigenvalues --- 0.05677 0.05795 0.07719 0.08069 0.09088 Eigenvalues --- 0.12942 0.15120 0.15937 0.15997 0.16002 Eigenvalues --- 0.16015 0.16112 0.16669 0.18529 0.18789 Eigenvalues --- 0.19837 0.20516 0.24577 0.27674 0.28914 Eigenvalues --- 0.29499 0.30116 0.30691 0.33237 0.33856 Eigenvalues --- 0.33949 0.34099 0.34143 0.34167 0.34257 Eigenvalues --- 0.34295 0.34437 0.34793 0.35608 0.37655 Eigenvalues --- 0.40190 0.50282 0.51387 0.55570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17436 -0.13536 -0.02622 -0.01058 -0.00220 Iteration 1 RMS(Cart)= 0.00016979 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R2 2.06059 0.00000 0.00000 0.00001 0.00001 2.06059 R3 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R4 2.86959 0.00000 0.00000 0.00001 0.00001 2.86960 R5 2.06679 0.00000 0.00000 0.00001 0.00001 2.06680 R6 2.88883 0.00000 0.00001 0.00000 0.00002 2.88884 R7 2.68864 0.00000 -0.00001 -0.00001 -0.00002 2.68862 R8 2.06446 0.00000 0.00000 0.00001 0.00001 2.06446 R9 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R10 2.87200 0.00000 0.00002 0.00002 0.00003 2.87204 R11 2.05962 0.00000 0.00000 0.00001 0.00001 2.05964 R12 2.86026 0.00000 0.00001 0.00003 0.00004 2.86031 R13 2.78104 -0.00003 -0.00005 -0.00013 -0.00018 2.78085 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R16 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R17 2.68832 0.00001 0.00000 0.00002 0.00002 2.68834 R18 1.82454 -0.00001 0.00000 -0.00002 -0.00001 1.82453 R19 2.45651 0.00000 0.00003 0.00000 0.00004 2.45655 A1 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A2 1.89968 0.00000 0.00000 0.00000 0.00000 1.89968 A3 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A4 1.89479 0.00000 0.00000 0.00000 0.00000 1.89478 A5 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A6 1.92636 0.00000 0.00000 -0.00001 0.00000 1.92636 A7 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A8 1.93491 -0.00001 0.00000 -0.00002 -0.00002 1.93488 A9 1.83214 0.00000 0.00000 0.00000 0.00000 1.83215 A10 1.91556 0.00000 -0.00001 0.00000 -0.00002 1.91554 A11 1.87582 0.00000 0.00000 0.00002 0.00003 1.87585 A12 1.98387 0.00001 0.00001 0.00001 0.00002 1.98389 A13 1.91788 0.00000 0.00001 -0.00001 0.00000 1.91788 A14 1.87034 0.00000 -0.00001 0.00001 0.00000 1.87034 A15 2.04721 0.00001 0.00000 0.00001 0.00000 2.04721 A16 1.86187 0.00000 0.00002 0.00000 0.00002 1.86189 A17 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A18 1.86756 0.00000 0.00000 -0.00001 -0.00002 1.86754 A19 1.93629 0.00000 0.00000 -0.00001 -0.00002 1.93627 A20 1.98023 -0.00001 -0.00001 -0.00005 -0.00007 1.98016 A21 1.92791 -0.00001 0.00001 -0.00004 -0.00003 1.92788 A22 1.93619 0.00000 -0.00001 -0.00001 -0.00002 1.93617 A23 1.76662 0.00000 0.00001 0.00005 0.00006 1.76667 A24 1.90481 0.00001 0.00001 0.00008 0.00009 1.90490 A25 1.93069 0.00000 0.00001 0.00004 0.00006 1.93074 A26 1.90838 0.00000 -0.00002 -0.00002 -0.00004 1.90835 A27 1.93343 0.00000 0.00000 -0.00001 -0.00001 1.93342 A28 1.89715 0.00000 0.00001 0.00000 0.00001 1.89716 A29 1.90037 0.00000 0.00000 -0.00001 -0.00001 1.90035 A30 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A31 1.90531 0.00001 -0.00001 0.00003 0.00002 1.90533 A32 1.77519 0.00000 -0.00001 0.00005 0.00004 1.77523 A33 1.97175 0.00000 -0.00003 0.00001 -0.00002 1.97173 D1 -1.11777 0.00000 0.00002 0.00005 0.00007 -1.11770 D2 1.00347 0.00000 0.00000 0.00003 0.00003 1.00350 D3 -3.13060 0.00000 0.00001 0.00002 0.00004 -3.13056 D4 3.07677 0.00000 0.00002 0.00004 0.00006 3.07683 D5 -1.08518 0.00000 0.00000 0.00002 0.00002 -1.08515 D6 1.06394 0.00000 0.00001 0.00002 0.00003 1.06397 D7 0.98160 0.00000 0.00002 0.00004 0.00006 0.98167 D8 3.10284 0.00000 0.00000 0.00002 0.00002 3.10287 D9 -1.03122 0.00000 0.00002 0.00002 0.00003 -1.03119 D10 0.99348 0.00000 0.00004 -0.00011 -0.00007 0.99342 D11 -1.02305 0.00000 0.00002 -0.00011 -0.00009 -1.02314 D12 -3.12182 0.00000 0.00004 -0.00011 -0.00007 -3.12189 D13 3.11669 0.00000 0.00003 -0.00013 -0.00010 3.11660 D14 1.10016 0.00000 0.00002 -0.00014 -0.00012 1.10004 D15 -0.99861 0.00000 0.00003 -0.00013 -0.00010 -0.99871 D16 -1.06540 0.00000 0.00004 -0.00010 -0.00006 -1.06546 D17 -3.08193 0.00000 0.00002 -0.00011 -0.00009 -3.08201 D18 1.10249 0.00000 0.00003 -0.00010 -0.00006 1.10242 D19 2.70873 0.00000 -0.00002 -0.00002 -0.00003 2.70870 D20 0.66621 0.00000 -0.00002 -0.00003 -0.00004 0.66617 D21 -1.45714 -0.00001 -0.00001 -0.00004 -0.00005 -1.45719 D22 0.62854 0.00000 0.00000 0.00006 0.00006 0.62860 D23 2.82192 0.00000 -0.00002 -0.00001 -0.00003 2.82188 D24 -1.31605 0.00000 -0.00001 0.00003 0.00001 -1.31603 D25 2.81039 0.00000 0.00000 0.00005 0.00006 2.81045 D26 -1.27942 0.00000 -0.00002 -0.00002 -0.00004 -1.27945 D27 0.86580 0.00000 -0.00001 0.00002 0.00001 0.86582 D28 -1.47169 0.00000 0.00002 0.00005 0.00007 -1.47162 D29 0.72168 0.00000 0.00000 -0.00002 -0.00002 0.72166 D30 2.86691 0.00000 0.00001 0.00002 0.00003 2.86693 D31 0.94585 0.00000 -0.00007 -0.00023 -0.00030 0.94555 D32 -1.14292 0.00000 -0.00007 -0.00025 -0.00032 -1.14324 D33 3.05486 0.00000 -0.00006 -0.00022 -0.00028 3.05458 D34 3.13928 0.00000 -0.00009 -0.00030 -0.00039 3.13889 D35 1.05051 0.00000 -0.00010 -0.00032 -0.00041 1.05010 D36 -1.03490 0.00000 -0.00009 -0.00029 -0.00038 -1.03527 D37 -1.21205 0.00000 -0.00008 -0.00021 -0.00028 -1.21233 D38 2.98237 0.00000 -0.00008 -0.00022 -0.00031 2.98206 D39 0.89696 0.00000 -0.00007 -0.00020 -0.00027 0.89669 D40 -1.13632 0.00000 -0.00012 0.00039 0.00027 -1.13605 D41 3.09478 0.00000 -0.00012 0.00040 0.00027 3.09505 D42 1.05226 0.00000 -0.00012 0.00036 0.00023 1.05249 D43 1.79307 0.00001 0.00005 0.00024 0.00029 1.79336 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-7.778457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5287 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4228 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0925 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5136 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4717 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4226 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9655 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3227 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8437 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2571 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5634 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.425 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3725 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9457 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.8619 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.9742 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7534 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.4767 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.6674 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8866 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.1626 -DE/DX = 0.0 ! ! A15 A(5,7,10) 117.2962 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6773 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.291 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.0034 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.9413 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4588 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.4613 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9357 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.2196 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1373 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6203 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3423 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7774 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.699 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.883 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.4647 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.1662 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7109 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.973 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -64.0435 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.4945 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.37 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.286 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.1761 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.9595 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.2418 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 177.7798 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.0847 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.9224 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -58.6162 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -178.8669 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.5733 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.0347 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -57.216 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.0429 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.5815 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 63.1678 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 155.1989 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 38.1711 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -83.4879 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.0127 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 161.6839 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -75.404 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 161.0236 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -73.3052 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 49.6069 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -84.3218 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 41.3494 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 164.2616 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.1931 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -65.4842 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.0307 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.8673 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 60.19 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.2951 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -69.4454 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 170.8773 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 51.3922 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.1064 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.3177 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 60.2898 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 102.7356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481114 -2.283920 0.194763 2 6 0 2.535817 -1.230149 0.466039 3 1 0 2.425732 -1.148500 1.547805 4 1 0 3.514726 -0.846014 0.187582 5 6 0 1.441161 -0.448350 -0.238537 6 1 0 1.596909 -0.480784 -1.320602 7 6 0 0.062524 -1.014198 0.102201 8 1 0 -0.085274 -1.006266 1.184591 9 1 0 0.058669 -2.061816 -0.207038 10 6 0 -1.141992 -0.354288 -0.548526 11 1 0 -0.910333 -0.036718 -1.565078 12 6 0 -2.387823 -1.213410 -0.520965 13 1 0 -2.613109 -1.529588 0.496187 14 1 0 -2.228977 -2.099045 -1.134856 15 1 0 -3.242324 -0.667510 -0.917722 16 8 0 1.624650 0.899225 0.179356 17 8 0 1.077223 1.771290 -0.802283 18 1 0 0.244313 2.032538 -0.389715 19 8 0 -1.431863 0.936718 0.095729 20 8 0 -1.798150 0.813455 1.336883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089503 0.000000 3 H 1.767192 1.090415 0.000000 4 H 1.770869 1.087823 1.768506 0.000000 5 C 2.153733 1.518522 2.156527 2.153923 0.000000 6 H 2.515839 2.152947 3.059502 2.466989 1.093697 7 C 2.733192 2.509221 2.773546 3.457351 1.528701 8 H 3.032904 2.727006 2.541123 3.738945 2.160225 9 H 2.465566 2.698327 3.084900 3.684865 2.124982 10 C 4.171673 3.914429 4.213553 4.740113 2.603387 11 H 4.432704 4.174406 4.696321 4.827828 2.731058 12 C 5.036348 5.021622 5.239688 5.956266 3.914870 13 H 5.158583 5.157714 5.161496 6.173562 4.259813 14 H 4.897655 5.101089 5.455870 6.025699 4.122875 15 H 6.050466 5.968104 6.199760 6.849181 4.737548 16 O 3.296388 2.333805 2.589896 2.572608 1.422765 17 O 4.405648 3.569981 3.983285 3.711001 2.318849 18 H 4.896601 4.077797 4.316431 4.394876 2.758642 19 O 5.068896 4.535959 4.619274 5.258832 3.206933 20 O 5.404652 4.870108 4.662073 5.683430 3.816705 6 7 8 9 10 6 H 0.000000 7 C 2.159453 0.000000 8 H 3.062983 1.092463 0.000000 9 H 2.471005 1.092312 1.752580 0.000000 10 C 2.848452 1.519798 2.132000 2.115148 0.000000 11 H 2.557973 2.163733 3.030087 2.623787 1.089906 12 C 4.129679 2.536183 2.872901 2.608383 1.513587 13 H 4.703718 2.753155 2.671650 2.813572 2.153356 14 H 4.158205 2.821025 3.342074 2.468918 2.137638 15 H 4.859563 3.475983 3.808075 3.653178 2.155413 16 O 2.038399 2.471311 2.750497 3.371848 3.123366 17 O 2.368663 3.099459 3.607476 4.010544 3.083405 18 H 3.002142 3.091542 3.438225 4.102629 2.764779 19 O 3.631634 2.457500 2.602711 3.362225 1.471661 20 O 4.501522 2.885630 2.503701 3.754817 2.312776 11 12 13 14 15 11 H 0.000000 12 C 2.158183 0.000000 13 H 3.062176 1.088724 0.000000 14 H 2.485379 1.089240 1.769785 0.000000 15 H 2.501030 1.088850 1.771504 1.767289 0.000000 16 O 3.216392 4.588422 4.894702 5.056404 5.229309 17 O 2.793050 4.581934 5.118629 5.101084 4.961810 18 H 2.645091 4.181094 4.651712 4.872615 4.441361 19 O 1.994455 2.432534 2.763760 3.371288 2.622670 20 O 3.151570 2.812026 2.619308 3.844185 3.059761 16 17 18 19 20 16 O 0.000000 17 O 1.422599 0.000000 18 H 1.874452 0.965506 0.000000 19 O 3.057887 2.792571 2.060593 0.000000 20 O 3.614247 3.709615 2.939210 1.299931 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 1 0 2.470282 -2.290061 0.193696 2 6 0 2.528690 -1.237131 0.467453 3 1 0 2.416484 -1.157443 1.549148 4 1 0 3.509795 -0.856398 0.192071 5 6 0 1.438851 -0.449277 -0.237844 6 1 0 1.596920 -0.479938 -1.319624 7 6 0 0.057135 -1.010219 0.098509 8 1 0 -0.093086 -1.004092 1.180577 9 1 0 0.049686 -2.057120 -0.213083 10 6 0 -1.143185 -0.343921 -0.553462 11 1 0 -0.907918 -0.025039 -1.568774 12 6 0 -2.392587 -1.197981 -0.530640 13 1 0 -2.621476 -1.515497 0.485290 14 1 0 -2.235981 -2.082889 -1.146151 15 1 0 -3.243940 -0.647694 -0.928105 16 8 0 1.626914 0.896599 0.183478 17 8 0 1.085297 1.773089 -0.797442 18 1 0 0.252531 2.036834 -0.386174 19 8 0 -1.429222 0.946825 0.093025 20 8 0 -1.798828 0.822301 1.333068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593988 1.1419604 0.9260880 ********************************************************************** 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 -- -19.38273 -19.33235 -19.30977 -19.30286 -10.36731 Alpha occ. eigenvalues -- -10.34979 -10.30241 -10.29637 -10.28549 -1.31765 Alpha occ. eigenvalues -- -1.23297 -1.01950 -0.99946 -0.89693 -0.85903 Alpha occ. eigenvalues -- -0.80614 -0.71562 -0.69389 -0.64425 -0.62686 Alpha occ. eigenvalues -- -0.61102 -0.60180 -0.56081 -0.54975 -0.54272 Alpha occ. eigenvalues -- -0.50510 -0.50191 -0.49708 -0.48708 -0.47843 Alpha occ. eigenvalues -- -0.45406 -0.44511 -0.43408 -0.38548 -0.37727 Alpha occ. eigenvalues -- -0.37228 -0.35445 Alpha virt. eigenvalues -- 0.02584 0.03304 0.03677 0.04334 0.05298 Alpha virt. eigenvalues -- 0.05520 0.05819 0.06208 0.07399 0.07742 Alpha virt. eigenvalues -- 0.08352 0.09361 0.10161 0.10799 0.11328 Alpha virt. eigenvalues -- 0.11623 0.12032 0.12516 0.12834 0.12985 Alpha virt. eigenvalues -- 0.13378 0.14092 0.14183 0.14578 0.15145 Alpha virt. eigenvalues -- 0.15677 0.15922 0.16193 0.17511 0.17821 Alpha virt. eigenvalues -- 0.18435 0.19064 0.19829 0.20549 0.20903 Alpha virt. eigenvalues -- 0.21229 0.21595 0.21836 0.22435 0.23165 Alpha virt. eigenvalues -- 0.23481 0.23990 0.24372 0.24717 0.25072 Alpha virt. eigenvalues -- 0.25458 0.26184 0.26826 0.27749 0.28451 Alpha virt. eigenvalues -- 0.28805 0.29354 0.29517 0.29777 0.30198 Alpha virt. eigenvalues -- 0.31004 0.31061 0.31542 0.32166 0.32537 Alpha virt. eigenvalues -- 0.33356 0.33664 0.34066 0.34945 0.35511 Alpha virt. eigenvalues -- 0.36291 0.36378 0.37179 0.37582 0.38005 Alpha virt. eigenvalues -- 0.38514 0.38906 0.39113 0.39748 0.40356 Alpha virt. eigenvalues -- 0.40732 0.40996 0.41674 0.42144 0.42587 Alpha virt. eigenvalues -- 0.42715 0.43560 0.43985 0.44559 0.44824 Alpha virt. eigenvalues -- 0.45108 0.45408 0.45631 0.46392 0.46877 Alpha virt. eigenvalues -- 0.47353 0.47510 0.48480 0.49085 0.49342 Alpha virt. eigenvalues -- 0.50235 0.50913 0.51805 0.52140 0.52486 Alpha virt. eigenvalues -- 0.52938 0.53374 0.53747 0.54531 0.55251 Alpha virt. eigenvalues -- 0.55349 0.56391 0.57344 0.57580 0.58284 Alpha virt. eigenvalues -- 0.58495 0.59081 0.59796 0.60863 0.61057 Alpha virt. eigenvalues -- 0.62255 0.62989 0.63888 0.64255 0.65267 Alpha virt. eigenvalues -- 0.66161 0.66282 0.67522 0.68195 0.68834 Alpha virt. eigenvalues -- 0.69625 0.70832 0.71669 0.72652 0.72877 Alpha virt. eigenvalues -- 0.73995 0.74570 0.75489 0.75726 0.76490 Alpha virt. eigenvalues -- 0.77177 0.78172 0.78518 0.78930 0.79876 Alpha virt. eigenvalues -- 0.80403 0.81559 0.82327 0.82584 0.82915 Alpha virt. eigenvalues -- 0.83407 0.83921 0.84272 0.84687 0.85640 Alpha virt. eigenvalues -- 0.86139 0.87452 0.88096 0.88396 0.88838 Alpha virt. eigenvalues -- 0.90040 0.90614 0.90984 0.91397 0.91991 Alpha virt. eigenvalues -- 0.92631 0.92864 0.93589 0.94958 0.95833 Alpha virt. eigenvalues -- 0.96180 0.97392 0.97567 0.98278 0.98510 Alpha virt. eigenvalues -- 0.98972 0.99627 1.00475 1.01366 1.02011 Alpha virt. eigenvalues -- 1.02218 1.03001 1.03508 1.03971 1.04684 Alpha virt. eigenvalues -- 1.05311 1.06706 1.07154 1.07350 1.08037 Alpha virt. eigenvalues -- 1.09071 1.09796 1.10097 1.10271 1.11132 Alpha virt. eigenvalues -- 1.11649 1.13250 1.13458 1.14352 1.14418 Alpha virt. eigenvalues -- 1.15278 1.15794 1.16843 1.17415 1.17845 Alpha virt. eigenvalues -- 1.19068 1.20752 1.20892 1.21454 1.22014 Alpha virt. eigenvalues -- 1.22345 1.23392 1.24173 1.25133 1.26231 Alpha virt. eigenvalues -- 1.26830 1.27685 1.28436 1.29041 1.29576 Alpha virt. eigenvalues -- 1.30223 1.31947 1.32433 1.32744 1.33388 Alpha virt. eigenvalues -- 1.34014 1.35501 1.36425 1.37032 1.38199 Alpha virt. eigenvalues -- 1.38505 1.38985 1.40084 1.41309 1.41846 Alpha virt. eigenvalues -- 1.42849 1.44403 1.45432 1.46377 1.46708 Alpha virt. eigenvalues -- 1.47655 1.48617 1.48911 1.49454 1.50537 Alpha virt. eigenvalues -- 1.51377 1.52095 1.53426 1.53729 1.54658 Alpha virt. eigenvalues -- 1.54951 1.56528 1.57296 1.57888 1.58253 Alpha virt. eigenvalues -- 1.59037 1.59374 1.60340 1.60475 1.61178 Alpha virt. eigenvalues -- 1.61372 1.62173 1.62528 1.64158 1.64232 Alpha virt. eigenvalues -- 1.65110 1.65288 1.66537 1.68168 1.68781 Alpha virt. eigenvalues -- 1.69138 1.70494 1.70911 1.71807 1.72747 Alpha virt. eigenvalues -- 1.73689 1.74385 1.74904 1.76174 1.76981 Alpha virt. eigenvalues -- 1.77898 1.78657 1.79874 1.80670 1.82252 Alpha virt. eigenvalues -- 1.82793 1.83654 1.83684 1.84275 1.85541 Alpha virt. eigenvalues -- 1.85882 1.85919 1.86836 1.87419 1.88221 Alpha virt. eigenvalues -- 1.89566 1.90472 1.92306 1.93854 1.94697 Alpha virt. eigenvalues -- 1.96016 1.96630 1.97365 1.98107 2.00190 Alpha virt. eigenvalues -- 2.01838 2.01951 2.02447 2.04064 2.06190 Alpha virt. eigenvalues -- 2.06861 2.07685 2.08361 2.09650 2.09676 Alpha virt. eigenvalues -- 2.10873 2.11716 2.12258 2.13149 2.13968 Alpha virt. eigenvalues -- 2.14989 2.17200 2.18208 2.18980 2.20405 Alpha virt. eigenvalues -- 2.21232 2.21950 2.22821 2.24004 2.24335 Alpha virt. eigenvalues -- 2.26143 2.26985 2.27974 2.29419 2.31346 Alpha virt. eigenvalues -- 2.32914 2.34894 2.35082 2.36159 2.37377 Alpha virt. eigenvalues -- 2.38959 2.39617 2.41355 2.42421 2.44104 Alpha virt. eigenvalues -- 2.46300 2.47121 2.48397 2.49119 2.50341 Alpha virt. eigenvalues -- 2.50691 2.53104 2.54115 2.55837 2.57363 Alpha virt. eigenvalues -- 2.58144 2.60812 2.63214 2.64858 2.65391 Alpha virt. eigenvalues -- 2.66951 2.67765 2.70699 2.71425 2.72685 Alpha virt. eigenvalues -- 2.75521 2.76394 2.78879 2.79818 2.82661 Alpha virt. eigenvalues -- 2.84800 2.86427 2.87830 2.89986 2.91851 Alpha virt. eigenvalues -- 2.95409 2.96331 2.96747 2.97155 2.99393 Alpha virt. eigenvalues -- 3.00278 3.02085 3.04783 3.06815 3.07986 Alpha virt. eigenvalues -- 3.14367 3.16149 3.16764 3.17646 3.19286 Alpha virt. eigenvalues -- 3.20983 3.21348 3.24435 3.25306 3.26198 Alpha virt. eigenvalues -- 3.29703 3.30279 3.32004 3.33322 3.34472 Alpha virt. eigenvalues -- 3.35528 3.37525 3.38835 3.42729 3.44476 Alpha virt. eigenvalues -- 3.45123 3.45998 3.46721 3.47504 3.47884 Alpha virt. eigenvalues -- 3.48977 3.50779 3.51103 3.52935 3.53861 Alpha virt. eigenvalues -- 3.54857 3.55625 3.56958 3.59052 3.60543 Alpha virt. eigenvalues -- 3.62745 3.63323 3.64208 3.66085 3.66746 Alpha virt. eigenvalues -- 3.67682 3.69693 3.71232 3.71955 3.72955 Alpha virt. eigenvalues -- 3.74668 3.74914 3.75622 3.77579 3.79257 Alpha virt. eigenvalues -- 3.82165 3.83376 3.85139 3.86386 3.86976 Alpha virt. eigenvalues -- 3.88183 3.88770 3.89368 3.92068 3.94258 Alpha virt. eigenvalues -- 3.96357 3.96639 3.98590 4.00132 4.00931 Alpha virt. eigenvalues -- 4.01997 4.02652 4.03364 4.04573 4.04990 Alpha virt. eigenvalues -- 4.06269 4.07630 4.08745 4.10290 4.12052 Alpha virt. eigenvalues -- 4.13282 4.14161 4.15060 4.17137 4.17990 Alpha virt. eigenvalues -- 4.19599 4.22125 4.24228 4.24503 4.27964 Alpha virt. eigenvalues -- 4.28530 4.29846 4.30846 4.35498 4.36081 Alpha virt. eigenvalues -- 4.37060 4.37924 4.38578 4.41834 4.43016 Alpha virt. eigenvalues -- 4.44038 4.45424 4.46347 4.49220 4.49828 Alpha virt. eigenvalues -- 4.51758 4.54448 4.56269 4.57334 4.57490 Alpha virt. eigenvalues -- 4.59540 4.60890 4.61835 4.63218 4.63514 Alpha virt. eigenvalues -- 4.64513 4.66625 4.67543 4.68610 4.70382 Alpha virt. eigenvalues -- 4.72973 4.77085 4.78484 4.79070 4.80334 Alpha virt. eigenvalues -- 4.82562 4.84257 4.86402 4.86755 4.88612 Alpha virt. eigenvalues -- 4.91348 4.93610 4.95361 4.97861 4.98355 Alpha virt. eigenvalues -- 5.00209 5.01306 5.02083 5.03621 5.04823 Alpha virt. eigenvalues -- 5.05239 5.07073 5.10053 5.10583 5.13196 Alpha virt. eigenvalues -- 5.13886 5.15815 5.17113 5.19085 5.19540 Alpha virt. eigenvalues -- 5.21639 5.23017 5.23639 5.26451 5.27232 Alpha virt. eigenvalues -- 5.28712 5.28928 5.29565 5.33593 5.34736 Alpha virt. eigenvalues -- 5.37585 5.40182 5.42681 5.45187 5.48570 Alpha virt. eigenvalues -- 5.50210 5.52155 5.54855 5.56563 5.60029 Alpha virt. eigenvalues -- 5.61508 5.63729 5.66492 5.68286 5.71296 Alpha virt. eigenvalues -- 5.75977 5.82983 5.83538 5.86084 5.87726 Alpha virt. eigenvalues -- 5.89194 5.92285 5.93943 5.95457 5.96827 Alpha virt. eigenvalues -- 6.00934 6.02454 6.02757 6.06649 6.09161 Alpha virt. eigenvalues -- 6.17544 6.21583 6.26879 6.28995 6.30577 Alpha virt. eigenvalues -- 6.32549 6.34213 6.37120 6.38100 6.44534 Alpha virt. eigenvalues -- 6.46179 6.49333 6.50741 6.52059 6.54541 Alpha virt. eigenvalues -- 6.56942 6.59637 6.60376 6.63717 6.65204 Alpha virt. eigenvalues -- 6.67493 6.69380 6.72426 6.73501 6.79303 Alpha virt. eigenvalues -- 6.80394 6.82376 6.82657 6.90361 6.94486 Alpha virt. eigenvalues -- 6.99127 7.00199 7.01889 7.02755 7.04219 Alpha virt. eigenvalues -- 7.07330 7.11290 7.12095 7.17438 7.21358 Alpha virt. eigenvalues -- 7.23333 7.25617 7.27982 7.33120 7.37989 Alpha virt. eigenvalues -- 7.41391 7.45634 7.47448 7.65313 7.76140 Alpha virt. eigenvalues -- 7.79099 7.87940 7.96914 8.23220 8.30164 Alpha virt. eigenvalues -- 8.38684 13.49912 15.15502 15.65115 15.87539 Alpha virt. eigenvalues -- 17.42385 17.69511 17.86673 18.12258 19.24580 Beta occ. eigenvalues -- -19.37411 -19.31531 -19.30978 -19.30274 -10.36763 Beta occ. eigenvalues -- -10.34980 -10.30218 -10.29619 -10.28549 -1.28932 Beta occ. eigenvalues -- -1.23274 -1.01928 -0.97306 -0.88557 -0.85466 Beta occ. eigenvalues -- -0.80521 -0.70993 -0.68917 -0.64115 -0.62073 Beta occ. eigenvalues -- -0.59427 -0.57128 -0.55468 -0.54860 -0.52469 Beta occ. eigenvalues -- -0.50420 -0.49571 -0.49104 -0.48141 -0.47014 Beta occ. eigenvalues -- -0.45238 -0.44013 -0.42597 -0.38414 -0.35818 Beta occ. eigenvalues -- -0.35453 Beta virt. eigenvalues -- -0.04103 0.02594 0.03314 0.03707 0.04346 Beta virt. eigenvalues -- 0.05321 0.05541 0.05838 0.06211 0.07433 Beta virt. eigenvalues -- 0.07745 0.08413 0.09435 0.10182 0.10837 Beta virt. eigenvalues -- 0.11368 0.11642 0.12106 0.12558 0.12915 Beta virt. eigenvalues -- 0.13048 0.13445 0.14164 0.14271 0.14585 Beta virt. eigenvalues -- 0.15186 0.15744 0.16079 0.16252 0.17544 Beta virt. eigenvalues -- 0.17901 0.18548 0.19219 0.19881 0.20631 Beta virt. eigenvalues -- 0.21002 0.21297 0.21704 0.21928 0.22521 Beta virt. eigenvalues -- 0.23483 0.23604 0.24129 0.24559 0.24956 Beta virt. eigenvalues -- 0.25186 0.25529 0.26287 0.26881 0.27851 Beta virt. eigenvalues -- 0.28685 0.28955 0.29455 0.29568 0.29839 Beta virt. eigenvalues -- 0.30251 0.31097 0.31157 0.31581 0.32206 Beta virt. eigenvalues -- 0.32603 0.33389 0.33699 0.34109 0.35038 Beta virt. eigenvalues -- 0.35524 0.36336 0.36435 0.37232 0.37616 Beta virt. eigenvalues -- 0.38017 0.38532 0.38947 0.39211 0.39790 Beta virt. eigenvalues -- 0.40378 0.40776 0.41065 0.41719 0.42169 Beta virt. eigenvalues -- 0.42627 0.42722 0.43606 0.44010 0.44597 Beta virt. eigenvalues -- 0.44855 0.45139 0.45431 0.45681 0.46459 Beta virt. eigenvalues -- 0.46913 0.47375 0.47523 0.48490 0.49120 Beta virt. eigenvalues -- 0.49360 0.50267 0.50942 0.51864 0.52176 Beta virt. eigenvalues -- 0.52531 0.52945 0.53393 0.53779 0.54552 Beta virt. eigenvalues -- 0.55263 0.55373 0.56424 0.57367 0.57658 Beta virt. eigenvalues -- 0.58295 0.58625 0.59098 0.59813 0.60931 Beta virt. eigenvalues -- 0.61174 0.62327 0.63044 0.63907 0.64274 Beta virt. eigenvalues -- 0.65353 0.66241 0.66325 0.67577 0.68229 Beta virt. eigenvalues -- 0.68902 0.69742 0.70864 0.71871 0.72683 Beta virt. eigenvalues -- 0.72916 0.74036 0.74631 0.75700 0.75752 Beta virt. eigenvalues -- 0.76660 0.77295 0.78247 0.78620 0.79032 Beta virt. eigenvalues -- 0.79932 0.80459 0.81573 0.82382 0.82651 Beta virt. eigenvalues -- 0.83006 0.83500 0.83974 0.84334 0.84771 Beta virt. eigenvalues -- 0.85766 0.86197 0.87519 0.88143 0.88435 Beta virt. eigenvalues -- 0.88875 0.90094 0.90755 0.91033 0.91718 Beta virt. eigenvalues -- 0.92049 0.92763 0.92945 0.93683 0.94998 Beta virt. eigenvalues -- 0.95998 0.96335 0.97442 0.97637 0.98309 Beta virt. eigenvalues -- 0.98606 0.99008 0.99687 1.00566 1.01450 Beta virt. eigenvalues -- 1.02069 1.02429 1.03162 1.03550 1.04026 Beta virt. eigenvalues -- 1.04714 1.05366 1.06806 1.07189 1.07407 Beta virt. eigenvalues -- 1.08043 1.09138 1.09864 1.10171 1.10305 Beta virt. eigenvalues -- 1.11182 1.11699 1.13273 1.13529 1.14384 Beta virt. eigenvalues -- 1.14589 1.15295 1.15894 1.16857 1.17492 Beta virt. eigenvalues -- 1.17886 1.19105 1.20773 1.20947 1.21492 Beta virt. eigenvalues -- 1.22043 1.22385 1.23449 1.24195 1.25219 Beta virt. eigenvalues -- 1.26256 1.26911 1.27794 1.28487 1.29056 Beta virt. eigenvalues -- 1.29671 1.30289 1.32049 1.32532 1.32893 Beta virt. eigenvalues -- 1.33453 1.34028 1.35586 1.36523 1.37086 Beta virt. eigenvalues -- 1.38274 1.38579 1.39052 1.40151 1.41356 Beta virt. eigenvalues -- 1.41905 1.42919 1.44473 1.45492 1.46581 Beta virt. eigenvalues -- 1.46814 1.47843 1.48677 1.48990 1.49613 Beta virt. eigenvalues -- 1.50654 1.51469 1.52227 1.53499 1.53855 Beta virt. eigenvalues -- 1.54736 1.54976 1.56669 1.57331 1.57923 Beta virt. eigenvalues -- 1.58310 1.59057 1.59447 1.60363 1.60554 Beta virt. eigenvalues -- 1.61248 1.61435 1.62189 1.62627 1.64195 Beta virt. eigenvalues -- 1.64294 1.65160 1.65440 1.66564 1.68272 Beta virt. eigenvalues -- 1.68983 1.69187 1.70630 1.70940 1.71863 Beta virt. eigenvalues -- 1.72821 1.73777 1.74475 1.74977 1.76276 Beta virt. eigenvalues -- 1.77147 1.77936 1.78735 1.79947 1.80729 Beta virt. eigenvalues -- 1.82309 1.82876 1.83721 1.83762 1.84344 Beta virt. eigenvalues -- 1.85602 1.85927 1.86108 1.87071 1.87485 Beta virt. eigenvalues -- 1.88355 1.89709 1.90590 1.92494 1.94151 Beta virt. eigenvalues -- 1.94897 1.96080 1.96652 1.97500 1.98404 Beta virt. eigenvalues -- 2.00311 2.01943 2.02274 2.02540 2.04123 Beta virt. eigenvalues -- 2.06317 2.07004 2.07907 2.08482 2.09798 Beta virt. eigenvalues -- 2.09994 2.11134 2.11821 2.12397 2.13351 Beta virt. eigenvalues -- 2.14127 2.15626 2.17382 2.18468 2.19083 Beta virt. eigenvalues -- 2.20706 2.21641 2.22384 2.23194 2.24460 Beta virt. eigenvalues -- 2.24531 2.26438 2.27231 2.28577 2.30063 Beta virt. eigenvalues -- 2.31842 2.33217 2.35288 2.35728 2.36507 Beta virt. eigenvalues -- 2.37581 2.39246 2.39911 2.41525 2.42711 Beta virt. eigenvalues -- 2.44449 2.46560 2.47450 2.48577 2.49265 Beta virt. eigenvalues -- 2.50528 2.50885 2.53482 2.54249 2.56062 Beta virt. eigenvalues -- 2.57671 2.58549 2.61132 2.63306 2.65108 Beta virt. eigenvalues -- 2.65607 2.67230 2.68076 2.70980 2.71598 Beta virt. eigenvalues -- 2.72872 2.75669 2.76608 2.79172 2.80023 Beta virt. eigenvalues -- 2.82846 2.85084 2.86681 2.88092 2.90136 Beta virt. eigenvalues -- 2.92152 2.95566 2.96567 2.96964 2.97487 Beta virt. eigenvalues -- 2.99569 3.00544 3.02453 3.05198 3.07279 Beta virt. eigenvalues -- 3.08122 3.14478 3.16240 3.16965 3.17813 Beta virt. eigenvalues -- 3.19625 3.21042 3.21440 3.24546 3.25462 Beta virt. eigenvalues -- 3.26306 3.29848 3.30592 3.32267 3.33541 Beta virt. eigenvalues -- 3.34688 3.35765 3.37735 3.38937 3.42811 Beta virt. eigenvalues -- 3.44611 3.45355 3.46246 3.46886 3.47625 Beta virt. eigenvalues -- 3.47944 3.49072 3.50943 3.51163 3.53086 Beta virt. eigenvalues -- 3.53933 3.54951 3.55686 3.56999 3.59121 Beta virt. eigenvalues -- 3.60635 3.62906 3.63362 3.64277 3.66139 Beta virt. eigenvalues -- 3.66863 3.67745 3.69757 3.71293 3.71986 Beta virt. eigenvalues -- 3.73076 3.74725 3.74953 3.75724 3.77663 Beta virt. eigenvalues -- 3.79295 3.82202 3.83439 3.85178 3.86462 Beta virt. eigenvalues -- 3.87019 3.88254 3.88823 3.89403 3.92127 Beta virt. eigenvalues -- 3.94295 3.96492 3.96680 3.98673 4.00186 Beta virt. eigenvalues -- 4.01007 4.02069 4.02693 4.03445 4.04703 Beta virt. eigenvalues -- 4.05035 4.06289 4.07671 4.08807 4.10389 Beta virt. eigenvalues -- 4.12092 4.13319 4.14281 4.15114 4.17196 Beta virt. eigenvalues -- 4.18017 4.19628 4.22282 4.24289 4.24552 Beta virt. eigenvalues -- 4.27995 4.28596 4.30266 4.30971 4.35679 Beta virt. eigenvalues -- 4.36152 4.37144 4.38549 4.38615 4.42081 Beta virt. eigenvalues -- 4.43088 4.44093 4.45892 4.46882 4.49259 Beta virt. eigenvalues -- 4.50157 4.51817 4.54541 4.56450 4.57592 Beta virt. eigenvalues -- 4.57980 4.59990 4.61125 4.62055 4.63338 Beta virt. eigenvalues -- 4.63684 4.64784 4.67517 4.68529 4.68890 Beta virt. eigenvalues -- 4.70487 4.73317 4.77320 4.78669 4.79298 Beta virt. eigenvalues -- 4.80454 4.82743 4.84293 4.86438 4.87065 Beta virt. eigenvalues -- 4.88824 4.91412 4.93780 4.95497 4.98008 Beta virt. eigenvalues -- 4.98686 5.00249 5.01443 5.02203 5.03706 Beta virt. eigenvalues -- 5.04853 5.05268 5.07143 5.10196 5.10652 Beta virt. eigenvalues -- 5.13326 5.13941 5.15877 5.17175 5.19178 Beta virt. eigenvalues -- 5.19569 5.21813 5.23076 5.23792 5.26484 Beta virt. eigenvalues -- 5.27336 5.28750 5.29023 5.29666 5.33628 Beta virt. eigenvalues -- 5.34765 5.37724 5.40218 5.42731 5.45262 Beta virt. eigenvalues -- 5.48676 5.50279 5.52184 5.54923 5.56622 Beta virt. eigenvalues -- 5.60118 5.61552 5.63785 5.66551 5.68327 Beta virt. eigenvalues -- 5.71331 5.76635 5.83210 5.83588 5.86125 Beta virt. eigenvalues -- 5.87979 5.89367 5.92389 5.94147 5.95676 Beta virt. eigenvalues -- 5.97045 6.02117 6.02799 6.04929 6.06942 Beta virt. eigenvalues -- 6.09476 6.17743 6.22304 6.28634 6.30451 Beta virt. eigenvalues -- 6.33149 6.34800 6.35149 6.37943 6.38879 Beta virt. eigenvalues -- 6.44999 6.46789 6.50004 6.51500 6.52645 Beta virt. eigenvalues -- 6.55935 6.57218 6.60080 6.61347 6.64110 Beta virt. eigenvalues -- 6.66647 6.68300 6.70767 6.73292 6.74572 Beta virt. eigenvalues -- 6.80390 6.82097 6.86209 6.86933 6.91733 Beta virt. eigenvalues -- 6.94839 6.99502 7.02016 7.03988 7.04344 Beta virt. eigenvalues -- 7.05265 7.07623 7.11869 7.12583 7.20804 Beta virt. eigenvalues -- 7.22789 7.24145 7.26365 7.28917 7.34680 Beta virt. eigenvalues -- 7.38798 7.41870 7.47450 7.48866 7.65387 Beta virt. eigenvalues -- 7.76220 7.80006 7.88033 7.98242 8.23254 Beta virt. eigenvalues -- 8.31194 8.38722 13.52805 15.15552 15.65815 Beta virt. eigenvalues -- 15.88056 17.42390 17.69517 17.86677 18.12274 Beta virt. eigenvalues -- 19.24627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362198 0.374541 -0.000720 -0.017441 0.025115 -0.000130 2 C 0.374541 6.283027 0.402213 0.445024 -0.359909 -0.133032 3 H -0.000720 0.402213 0.398705 0.002568 -0.026316 -0.016086 4 H -0.017441 0.445024 0.002568 0.394666 -0.066358 -0.021471 5 C 0.025115 -0.359909 -0.026316 -0.066358 5.717053 0.397606 6 H -0.000130 -0.133032 -0.016086 -0.021471 0.397606 0.538211 7 C 0.006132 0.091411 -0.023729 0.006842 -0.144796 -0.055973 8 H -0.005061 -0.065160 -0.035079 -0.005854 -0.026165 0.040218 9 H -0.011788 0.037513 0.006187 0.003088 0.002983 -0.035930 10 C -0.000308 -0.011611 0.014783 -0.000358 0.039029 0.042700 11 H -0.000186 -0.000026 0.001462 0.000235 0.062851 -0.021365 12 C 0.001080 -0.009172 -0.000486 -0.000776 -0.037901 0.002417 13 H -0.000092 -0.000276 0.000439 0.000009 0.006997 0.000086 14 H 0.000729 -0.000507 -0.000421 -0.000213 -0.003502 0.000567 15 H 0.000014 0.000394 -0.000036 0.000007 -0.004149 -0.000696 16 O -0.010262 0.105480 0.027530 0.031520 -0.203133 -0.104849 17 O 0.001228 -0.019934 -0.003391 -0.005509 -0.000254 -0.026834 18 H 0.000444 0.008380 -0.000015 -0.000721 -0.024370 0.011079 19 O 0.000621 0.001553 -0.001302 0.000171 -0.017715 -0.008107 20 O 0.000249 0.003646 -0.000553 -0.000037 0.011075 -0.001476 7 8 9 10 11 12 1 H 0.006132 -0.005061 -0.011788 -0.000308 -0.000186 0.001080 2 C 0.091411 -0.065160 0.037513 -0.011611 -0.000026 -0.009172 3 H -0.023729 -0.035079 0.006187 0.014783 0.001462 -0.000486 4 H 0.006842 -0.005854 0.003088 -0.000358 0.000235 -0.000776 5 C -0.144796 -0.026165 0.002983 0.039029 0.062851 -0.037901 6 H -0.055973 0.040218 -0.035930 0.042700 -0.021365 0.002417 7 C 6.293419 0.362598 0.315848 -0.386967 -0.049129 0.023732 8 H 0.362598 0.652739 -0.055277 -0.050455 -0.006800 -0.049328 9 H 0.315848 -0.055277 0.486126 -0.053211 0.036496 -0.054371 10 C -0.386967 -0.050455 -0.053211 6.318961 0.125706 -0.311814 11 H -0.049129 -0.006800 0.036496 0.125706 0.731549 -0.275814 12 C 0.023732 -0.049328 -0.054371 -0.311814 -0.275814 6.660927 13 H -0.030670 -0.030223 -0.001757 -0.039171 0.002701 0.389639 14 H 0.012239 0.005329 -0.015561 -0.022014 -0.019029 0.447718 15 H 0.001986 0.000086 -0.000458 -0.026444 -0.052195 0.471869 16 O 0.122287 -0.001430 -0.006308 -0.002632 -0.007072 0.003304 17 O -0.028217 -0.009443 0.006122 -0.006111 -0.004782 0.000136 18 H 0.023470 0.000335 -0.000627 0.008453 -0.026019 0.003571 19 O 0.111571 -0.021915 0.002453 -0.271632 0.036907 0.045431 20 O -0.013290 -0.014533 0.010536 -0.101928 0.000078 0.000257 13 14 15 16 17 18 1 H -0.000092 0.000729 0.000014 -0.010262 0.001228 0.000444 2 C -0.000276 -0.000507 0.000394 0.105480 -0.019934 0.008380 3 H 0.000439 -0.000421 -0.000036 0.027530 -0.003391 -0.000015 4 H 0.000009 -0.000213 0.000007 0.031520 -0.005509 -0.000721 5 C 0.006997 -0.003502 -0.004149 -0.203133 -0.000254 -0.024370 6 H 0.000086 0.000567 -0.000696 -0.104849 -0.026834 0.011079 7 C -0.030670 0.012239 0.001986 0.122287 -0.028217 0.023470 8 H -0.030223 0.005329 0.000086 -0.001430 -0.009443 0.000335 9 H -0.001757 -0.015561 -0.000458 -0.006308 0.006122 -0.000627 10 C -0.039171 -0.022014 -0.026444 -0.002632 -0.006111 0.008453 11 H 0.002701 -0.019029 -0.052195 -0.007072 -0.004782 -0.026019 12 C 0.389639 0.447718 0.471869 0.003304 0.000136 0.003571 13 H 0.403161 -0.014053 -0.019683 -0.000346 -0.000186 0.000058 14 H -0.014053 0.372493 0.008992 0.000675 -0.000423 -0.000033 15 H -0.019683 0.008992 0.395090 0.000537 0.001185 0.000597 16 O -0.000346 0.000675 0.000537 8.733346 -0.199241 0.016806 17 O -0.000186 -0.000423 0.001185 -0.199241 8.543523 0.161814 18 H 0.000058 -0.000033 0.000597 0.016806 0.161814 0.583264 19 O 0.021605 -0.007970 -0.019027 -0.001133 -0.008540 -0.003954 20 O 0.025016 -0.002496 0.001002 -0.003108 0.006306 0.002400 19 20 1 H 0.000621 0.000249 2 C 0.001553 0.003646 3 H -0.001302 -0.000553 4 H 0.000171 -0.000037 5 C -0.017715 0.011075 6 H -0.008107 -0.001476 7 C 0.111571 -0.013290 8 H -0.021915 -0.014533 9 H 0.002453 0.010536 10 C -0.271632 -0.101928 11 H 0.036907 0.000078 12 C 0.045431 0.000257 13 H 0.021605 0.025016 14 H -0.007970 -0.002496 15 H -0.019027 0.001002 16 O -0.001133 -0.003108 17 O -0.008540 0.006306 18 H -0.003954 0.002400 19 O 8.640486 -0.284077 20 O -0.284077 8.783802 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000054 -0.000546 0.000253 -0.000061 0.000281 0.000306 2 C -0.000546 0.002884 -0.001101 -0.000052 0.003150 -0.004708 3 H 0.000253 -0.001101 0.000599 -0.000039 -0.000082 0.000738 4 H -0.000061 -0.000052 -0.000039 0.000650 -0.001472 0.000810 5 C 0.000281 0.003150 -0.000082 -0.001472 0.006792 -0.004495 6 H 0.000306 -0.004708 0.000738 0.000810 -0.004495 0.011297 7 C 0.000467 -0.006650 0.000805 0.000766 -0.003233 0.004303 8 H 0.000095 -0.005920 0.000996 0.000439 0.002682 0.003034 9 H -0.001027 0.005716 -0.001684 -0.000420 -0.002675 -0.008479 10 C 0.000101 0.006149 -0.000423 -0.000534 -0.004175 -0.001216 11 H 0.000029 0.000888 -0.000078 -0.000046 0.000857 -0.001919 12 C 0.000091 0.000929 -0.000175 0.000014 0.002237 -0.000130 13 H 0.000034 0.000408 -0.000027 -0.000001 0.000988 -0.000244 14 H -0.000023 -0.000220 0.000001 -0.000011 -0.000751 0.000231 15 H 0.000001 0.000032 -0.000009 0.000003 0.000179 -0.000023 16 O 0.000035 0.000419 -0.000035 -0.000041 -0.000525 0.000432 17 O -0.000063 -0.000501 0.000009 0.000153 -0.000442 0.000217 18 H 0.000022 0.000403 -0.000026 -0.000045 0.000978 -0.000557 19 O -0.000013 -0.002914 0.000377 0.000145 -0.003941 0.001793 20 O -0.000097 0.000184 -0.000101 -0.000022 0.004578 -0.000842 7 8 9 10 11 12 1 H 0.000467 0.000095 -0.001027 0.000101 0.000029 0.000091 2 C -0.006650 -0.005920 0.005716 0.006149 0.000888 0.000929 3 H 0.000805 0.000996 -0.001684 -0.000423 -0.000078 -0.000175 4 H 0.000766 0.000439 -0.000420 -0.000534 -0.000046 0.000014 5 C -0.003233 0.002682 -0.002675 -0.004175 0.000857 0.002237 6 H 0.004303 0.003034 -0.008479 -0.001216 -0.001919 -0.000130 7 C 0.038637 0.007392 -0.024545 -0.002016 0.001212 0.004475 8 H 0.007392 0.004662 -0.014624 -0.006464 -0.001448 0.004715 9 H -0.024545 -0.014624 0.046879 0.001052 0.004722 -0.001436 10 C -0.002016 -0.006464 0.001052 -0.043313 -0.014052 0.026178 11 H 0.001212 -0.001448 0.004722 -0.014052 0.012976 -0.005257 12 C 0.004475 0.004715 -0.001436 0.026178 -0.005257 -0.010809 13 H -0.001873 -0.001767 0.003302 0.011281 0.001029 -0.010036 14 H 0.001011 0.001301 -0.004740 -0.003172 -0.002374 0.006891 15 H 0.000267 -0.000244 0.000799 -0.001570 0.000048 0.001079 16 O 0.001480 0.000284 -0.000024 -0.001552 -0.000649 -0.000557 17 O -0.000051 0.000031 0.000208 0.000283 0.000222 0.000074 18 H -0.000922 -0.000494 0.000546 -0.000258 0.000594 -0.000208 19 O 0.004412 0.008386 -0.008872 0.011108 0.007397 -0.014809 20 O -0.009128 -0.006896 0.003928 0.015634 0.001149 -0.002784 13 14 15 16 17 18 1 H 0.000034 -0.000023 0.000001 0.000035 -0.000063 0.000022 2 C 0.000408 -0.000220 0.000032 0.000419 -0.000501 0.000403 3 H -0.000027 0.000001 -0.000009 -0.000035 0.000009 -0.000026 4 H -0.000001 -0.000011 0.000003 -0.000041 0.000153 -0.000045 5 C 0.000988 -0.000751 0.000179 -0.000525 -0.000442 0.000978 6 H -0.000244 0.000231 -0.000023 0.000432 0.000217 -0.000557 7 C -0.001873 0.001011 0.000267 0.001480 -0.000051 -0.000922 8 H -0.001767 0.001301 -0.000244 0.000284 0.000031 -0.000494 9 H 0.003302 -0.004740 0.000799 -0.000024 0.000208 0.000546 10 C 0.011281 -0.003172 -0.001570 -0.001552 0.000283 -0.000258 11 H 0.001029 -0.002374 0.000048 -0.000649 0.000222 0.000594 12 C -0.010036 0.006891 0.001079 -0.000557 0.000074 -0.000208 13 H -0.000094 -0.000719 0.000641 -0.000125 0.000051 0.000042 14 H -0.000719 0.002914 -0.002476 0.000069 -0.000069 -0.000026 15 H 0.000641 -0.002476 0.002865 -0.000011 0.000051 -0.000005 16 O -0.000125 0.000069 -0.000011 -0.001033 0.000492 -0.000248 17 O 0.000051 -0.000069 0.000051 0.000492 0.004511 0.000607 18 H 0.000042 -0.000026 -0.000005 -0.000248 0.000607 -0.000446 19 O -0.000366 -0.000456 -0.000076 0.001797 -0.002357 -0.002578 20 O -0.005885 0.002483 -0.001854 0.000291 0.000554 0.001480 19 20 1 H -0.000013 -0.000097 2 C -0.002914 0.000184 3 H 0.000377 -0.000101 4 H 0.000145 -0.000022 5 C -0.003941 0.004578 6 H 0.001793 -0.000842 7 C 0.004412 -0.009128 8 H 0.008386 -0.006896 9 H -0.008872 0.003928 10 C 0.011108 0.015634 11 H 0.007397 0.001149 12 C -0.014809 -0.002784 13 H -0.000366 -0.005885 14 H -0.000456 0.002483 15 H -0.000076 -0.001854 16 O 0.001797 0.000291 17 O -0.002357 0.000554 18 H -0.002578 0.001480 19 O 0.444553 -0.169236 20 O -0.169236 0.882055 Mulliken charges and spin densities: 1 2 1 H 0.273637 -0.000061 2 C -1.153555 -0.001450 3 H 0.254249 -0.000001 4 H 0.234606 0.000239 5 C 0.651857 0.000928 6 H 0.393064 0.000549 7 C -0.638762 0.016807 8 H 0.315420 -0.003841 9 H 0.327935 -0.001376 10 C 0.735024 -0.006959 11 H 0.464433 0.005299 12 C -1.310418 0.000483 13 H 0.286745 -0.003361 14 H 0.237481 -0.000134 15 H 0.240929 -0.000305 16 O -0.501971 0.000501 17 O -0.407449 0.003979 18 H 0.235069 -0.001139 19 O -0.215428 0.274350 20 O -0.422867 0.715492 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.391063 -0.001273 5 C 1.044922 0.001477 7 C 0.004593 0.011590 10 C 1.199457 -0.001660 12 C -0.545262 -0.003317 16 O -0.501971 0.000501 17 O -0.172380 0.002841 19 O -0.215428 0.274350 20 O -0.422867 0.715492 Electronic spatial extent (au): = 1357.7029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8476 Y= -3.4170 Z= -1.5026 Tot= 3.8278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0850 YY= -54.8620 ZZ= -55.8375 XY= -2.3135 XZ= 3.7282 YZ= 0.1515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4901 YY= 0.7328 ZZ= -0.2427 XY= -2.3135 XZ= 3.7282 YZ= 0.1515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7063 YYY= 12.9871 ZZZ= 0.8194 XYY= -5.7271 XXY= -8.3806 XXZ= -5.1741 XZZ= 0.1293 YZZ= 0.6491 YYZ= -0.0134 XYZ= 3.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2329 YYYY= -454.9056 ZZZZ= -204.2077 XXXY= -3.5003 XXXZ= -1.4677 YYYX= -8.1842 YYYZ= 6.4963 ZZZX= -3.1748 ZZZY= -1.5413 XXYY= -267.3490 XXZZ= -212.2769 YYZZ= -117.4399 XXYZ= -2.4144 YYXZ= 4.0111 ZZXY= 1.1733 N-N= 5.086897930918D+02 E-N=-2.184210610581D+03 KE= 4.950191732011D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03955 0.01411 0.01319 2 C(13) 0.00045 0.50853 0.18146 0.16963 3 H(1) -0.00001 -0.03309 -0.01181 -0.01104 4 H(1) 0.00005 0.20690 0.07383 0.06902 5 C(13) -0.00051 -0.57623 -0.20561 -0.19221 6 H(1) 0.00014 0.61231 0.21849 0.20425 7 C(13) 0.00367 4.12883 1.47327 1.37723 8 H(1) -0.00030 -1.32434 -0.47256 -0.44175 9 H(1) -0.00024 -1.08516 -0.38721 -0.36197 10 C(13) -0.00959 -10.77691 -3.84547 -3.59479 11 H(1) -0.00028 -1.26037 -0.44973 -0.42041 12 C(13) 0.00305 3.43233 1.22474 1.14490 13 H(1) -0.00003 -0.11782 -0.04204 -0.03930 14 H(1) -0.00047 -2.10409 -0.75079 -0.70185 15 H(1) -0.00025 -1.13379 -0.40456 -0.37819 16 O(17) -0.00010 0.05971 0.02131 0.01992 17 O(17) 0.00026 -0.16022 -0.05717 -0.05344 18 H(1) -0.00032 -1.41994 -0.50667 -0.47364 19 O(17) 0.03986 -24.16429 -8.62242 -8.06034 20 O(17) 0.03985 -24.15561 -8.61932 -8.05744 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000861 0.000133 -0.000994 2 Atom 0.002218 -0.000766 -0.001451 3 Atom 0.001998 -0.000689 -0.001308 4 Atom 0.001478 -0.000644 -0.000835 5 Atom 0.003859 -0.001646 -0.002213 6 Atom 0.001780 -0.001298 -0.000482 7 Atom -0.000196 0.001147 -0.000951 8 Atom 0.000416 0.005946 -0.006363 9 Atom -0.001844 0.004047 -0.002203 10 Atom -0.006318 0.006032 0.000286 11 Atom -0.005226 -0.003908 0.009134 12 Atom -0.001285 0.009036 -0.007751 13 Atom -0.005657 0.010148 -0.004491 14 Atom -0.002962 0.003379 -0.000417 15 Atom 0.000211 -0.000425 0.000215 16 Atom 0.007661 -0.003737 -0.003924 17 Atom 0.019193 -0.009497 -0.009695 18 Atom 0.007376 -0.002367 -0.005009 19 Atom 1.358978 -0.755162 -0.603817 20 Atom 2.641429 -1.492343 -1.149086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001494 -0.000317 0.000228 2 Atom -0.001740 -0.000071 0.000098 3 Atom -0.001726 0.000560 -0.000261 4 Atom -0.000763 -0.000309 0.000077 5 Atom -0.003274 -0.002164 0.000933 6 Atom -0.001644 -0.002577 0.001018 7 Atom -0.016275 0.008684 -0.006841 8 Atom -0.012422 -0.000432 -0.000386 9 Atom -0.003383 -0.000748 0.002600 10 Atom -0.005170 -0.003334 0.010630 11 Atom -0.002811 -0.005252 0.009546 12 Atom 0.015399 -0.002011 0.004026 13 Atom 0.006214 0.001100 0.003949 14 Atom 0.001136 0.000207 0.004309 15 Atom 0.005300 0.005748 0.005445 16 Atom 0.000299 -0.001682 0.000346 17 Atom 0.014021 -0.012543 -0.006034 18 Atom 0.010567 -0.009416 -0.005279 19 Atom 0.117836 0.683297 0.072873 20 Atom 0.242105 1.294398 0.076546 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.565 -0.202 -0.188 0.4879 0.4707 0.7352 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.183 -0.3910 -0.6351 0.6661 Bcc 0.0021 1.112 0.397 0.371 0.7805 -0.6124 -0.1258 Baa -0.0016 -0.214 -0.076 -0.071 0.3757 0.8387 -0.3941 2 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.1845 0.3491 0.9187 Bcc 0.0030 0.405 0.145 0.135 0.9082 -0.4179 -0.0235 Baa -0.0015 -0.818 -0.292 -0.273 0.4479 0.8905 -0.0806 3 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.0935 0.1363 0.9862 Bcc 0.0029 1.564 0.558 0.522 0.8892 -0.4342 0.1443 Baa -0.0009 -0.483 -0.172 -0.161 0.3172 0.7605 0.5666 4 H(1) Bbb -0.0009 -0.458 -0.163 -0.153 -0.0797 -0.5740 0.8150 Bcc 0.0018 0.941 0.336 0.314 0.9450 -0.3036 -0.1214 Baa -0.0032 -0.427 -0.152 -0.143 0.4635 0.8623 0.2041 5 C(13) Bbb -0.0029 -0.385 -0.137 -0.128 0.1538 -0.3051 0.9398 Bcc 0.0061 0.813 0.290 0.271 0.8727 -0.4042 -0.2740 Baa -0.0022 -1.161 -0.414 -0.387 0.5936 0.2104 0.7767 6 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.1517 0.9186 -0.3648 Bcc 0.0041 2.214 0.790 0.738 0.7903 -0.3344 -0.5134 Baa -0.0160 -2.150 -0.767 -0.717 0.7451 0.6536 -0.1327 7 C(13) Bbb -0.0060 -0.803 -0.286 -0.268 -0.1972 0.4060 0.8923 Bcc 0.0220 2.952 1.053 0.985 -0.6371 0.6387 -0.4314 Baa -0.0096 -5.147 -1.837 -1.717 0.7682 0.6163 0.1735 8 H(1) Bbb -0.0063 -3.341 -1.192 -1.114 -0.1362 -0.1075 0.9848 Bcc 0.0159 8.487 3.029 2.831 -0.6256 0.7802 -0.0014 Baa -0.0036 -1.935 -0.691 -0.646 0.7049 0.4858 -0.5168 9 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.5959 -0.0105 0.8030 Bcc 0.0064 3.425 1.222 1.142 -0.3847 0.8740 0.2969 Baa -0.0084 -1.130 -0.403 -0.377 0.7367 0.5515 -0.3913 10 C(13) Bbb -0.0074 -0.999 -0.357 -0.333 0.6215 -0.3241 0.7133 Bcc 0.0159 2.129 0.760 0.710 -0.2665 0.7687 0.5815 Baa -0.0089 -4.774 -1.704 -1.593 0.0154 0.8861 -0.4633 11 H(1) Bbb -0.0069 -3.686 -1.315 -1.230 0.9622 0.1129 0.2478 Bcc 0.0159 8.461 3.019 2.822 -0.2719 0.4496 0.8508 Baa -0.0147 -1.972 -0.704 -0.658 0.6828 -0.5286 0.5043 12 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 -0.4510 0.2382 0.8602 Bcc 0.0203 2.721 0.971 0.908 0.5748 0.8147 0.0758 Baa -0.0078 -4.179 -1.491 -1.394 0.9335 -0.3445 0.0998 13 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 -0.1695 -0.1784 0.9693 Bcc 0.0132 7.066 2.521 2.357 0.3161 0.9217 0.2249 Baa -0.0036 -1.924 -0.686 -0.642 0.6447 -0.4746 0.5993 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.7559 0.2785 -0.5925 Bcc 0.0063 3.368 1.202 1.123 0.1143 0.8350 0.5383 Baa -0.0056 -2.985 -1.065 -0.996 -0.3576 -0.4783 0.8021 15 H(1) Bbb -0.0054 -2.889 -1.031 -0.964 0.7268 -0.6819 -0.0826 Bcc 0.0110 5.874 2.096 1.959 0.5864 0.5534 0.5914 Baa -0.0044 0.318 0.113 0.106 0.1313 -0.5101 0.8500 16 O(17) Bbb -0.0035 0.254 0.091 0.085 0.0535 0.8599 0.5077 Bcc 0.0079 -0.572 -0.204 -0.191 0.9899 0.0212 -0.1402 Baa -0.0158 1.141 0.407 0.380 -0.1430 0.8337 0.5334 17 O(17) Bbb -0.0140 1.015 0.362 0.339 0.4698 -0.4172 0.7780 Bcc 0.0298 -2.156 -0.769 -0.719 0.8711 0.3618 -0.3320 Baa -0.0102 -5.426 -1.936 -1.810 0.5602 -0.2179 0.7992 18 H(1) Bbb -0.0088 -4.702 -1.678 -1.569 -0.2975 0.8475 0.4396 Bcc 0.0190 10.129 3.614 3.379 0.7731 0.4840 -0.4099 Baa -0.8346 60.389 21.548 20.143 -0.2474 -0.4298 0.8684 19 O(17) Bbb -0.7466 54.021 19.276 18.020 -0.1786 0.9011 0.3951 Bcc 1.5811 -114.410 -40.824 -38.163 0.9523 0.0574 0.2997 Baa -1.5490 112.084 39.994 37.387 -0.2928 -0.0394 0.9554 20 O(17) Bbb -1.5065 109.006 38.896 36.360 -0.0649 0.9977 0.0213 Bcc 3.0554 -221.090 -78.890 -73.748 0.9540 0.0557 0.2947 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.4811142 982,-2.2839195294,0.1947627214\C,2.5358174307,-1.2301485916,0.46603852 84\H,2.4257315643,-1.148500158,1.5478053909\H,3.5147259335,-0.84601374 8,0.1875824067\C,1.4411614315,-0.4483497949,-0.238537363\H,1.596909009 3,-0.48078446,-1.3206019112\C,0.0625242259,-1.0141983246,0.1022012135\ H,-0.0852741942,-1.0062657269,1.1845909419\H,0.058668849,-2.0618157098 ,-0.207038331\C,-1.1419919817,-0.3542880954,-0.5485264799\H,-0.9103326 348,-0.0367178914,-1.5650784511\C,-2.3878229191,-1.2134101998,-0.52096 46951\H,-2.6131088583,-1.5295875391,0.4961871325\H,-2.2289770316,-2.09 90449162,-1.1348558087\H,-3.2423237111,-0.6675103379,-0.9177221219\O,1 .6246499623,0.8992249134,0.1793562923\O,1.0772232709,1.7712896322,-0.8 022827158\H,0.244313183,2.032538089,-0.3897145349\O,-1.4318631569,0.93 67176024,0.0957291823\O,-1.7981496709,0.813454786,1.3368826025\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.865149\S2=0.754527\S2-1=0.\S2A=0. 750014\RMSD=2.802e-09\RMSF=6.921e-06\Dipole=-0.3292769,-1.3470362,-0.5 873931\Quadrupole=-0.3377345,0.531248,-0.1935136,-1.7172056,2.7755463, 0.1263106\PG=C01 [X(C5H11O4)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 2 days 22 hours 47 minutes 40.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:13:37 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r037.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.4811142982,-2.2839195294,0.1947627214 C,0,2.5358174307,-1.2301485916,0.4660385284 H,0,2.4257315643,-1.148500158,1.5478053909 H,0,3.5147259335,-0.846013748,0.1875824067 C,0,1.4411614315,-0.4483497949,-0.238537363 H,0,1.5969090093,-0.48078446,-1.3206019112 C,0,0.0625242259,-1.0141983246,0.1022012135 H,0,-0.0852741942,-1.0062657269,1.1845909419 H,0,0.058668849,-2.0618157098,-0.207038331 C,0,-1.1419919817,-0.3542880954,-0.5485264799 H,0,-0.9103326348,-0.0367178914,-1.5650784511 C,0,-2.3878229191,-1.2134101998,-0.5209646951 H,0,-2.6131088583,-1.5295875391,0.4961871325 H,0,-2.2289770316,-2.0990449162,-1.1348558087 H,0,-3.2423237111,-0.6675103379,-0.9177221219 O,0,1.6246499623,0.8992249134,0.1793562923 O,0,1.0772232709,1.7712896322,-0.8022827158 H,0,0.244313183,2.032538089,-0.3897145349 O,0,-1.4318631569,0.9367176024,0.0957291823 O,0,-1.7981496709,0.813454786,1.3368826025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5185 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5287 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4228 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5198 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5136 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4717 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4226 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9655 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3227 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8437 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2571 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5634 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.425 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3725 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9457 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.8619 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.9742 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7534 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.4767 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.6674 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.8866 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.1626 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 117.2962 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.6773 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.291 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.0034 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.9413 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.4588 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.4613 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.9357 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.2196 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1373 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6203 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.3423 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7774 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.699 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.883 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.4647 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.1662 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.7109 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.973 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -64.0435 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 57.4945 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.37 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.286 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.1761 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.9595 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.2418 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 177.7798 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.0847 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.9224 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -58.6162 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -178.8669 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 178.5733 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 63.0347 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -57.216 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.0429 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.5815 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 63.1678 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 155.1989 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 38.1711 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -83.4879 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 36.0127 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 161.6839 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -75.404 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 161.0236 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -73.3052 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 49.6069 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -84.3218 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 41.3494 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 164.2616 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 54.1931 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -65.4842 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 175.0307 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 179.8673 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 60.19 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.2951 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -69.4454 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 170.8773 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 51.3922 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -65.1064 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 177.3177 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 60.2898 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 102.7356 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481114 -2.283920 0.194763 2 6 0 2.535817 -1.230149 0.466039 3 1 0 2.425732 -1.148500 1.547805 4 1 0 3.514726 -0.846014 0.187582 5 6 0 1.441161 -0.448350 -0.238537 6 1 0 1.596909 -0.480784 -1.320602 7 6 0 0.062524 -1.014198 0.102201 8 1 0 -0.085274 -1.006266 1.184591 9 1 0 0.058669 -2.061816 -0.207038 10 6 0 -1.141992 -0.354288 -0.548526 11 1 0 -0.910333 -0.036718 -1.565078 12 6 0 -2.387823 -1.213410 -0.520965 13 1 0 -2.613109 -1.529588 0.496187 14 1 0 -2.228977 -2.099045 -1.134856 15 1 0 -3.242324 -0.667510 -0.917722 16 8 0 1.624650 0.899225 0.179356 17 8 0 1.077223 1.771290 -0.802283 18 1 0 0.244313 2.032538 -0.389715 19 8 0 -1.431863 0.936718 0.095729 20 8 0 -1.798150 0.813455 1.336883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089503 0.000000 3 H 1.767192 1.090415 0.000000 4 H 1.770869 1.087823 1.768506 0.000000 5 C 2.153733 1.518522 2.156527 2.153923 0.000000 6 H 2.515839 2.152947 3.059502 2.466989 1.093697 7 C 2.733192 2.509221 2.773546 3.457351 1.528701 8 H 3.032904 2.727006 2.541123 3.738945 2.160225 9 H 2.465566 2.698327 3.084900 3.684865 2.124982 10 C 4.171673 3.914429 4.213553 4.740113 2.603387 11 H 4.432704 4.174406 4.696321 4.827828 2.731058 12 C 5.036348 5.021622 5.239688 5.956266 3.914870 13 H 5.158583 5.157714 5.161496 6.173562 4.259813 14 H 4.897655 5.101089 5.455870 6.025699 4.122875 15 H 6.050466 5.968104 6.199760 6.849181 4.737548 16 O 3.296388 2.333805 2.589896 2.572608 1.422765 17 O 4.405648 3.569981 3.983285 3.711001 2.318849 18 H 4.896601 4.077797 4.316431 4.394876 2.758642 19 O 5.068896 4.535959 4.619274 5.258832 3.206933 20 O 5.404652 4.870108 4.662073 5.683430 3.816705 6 7 8 9 10 6 H 0.000000 7 C 2.159453 0.000000 8 H 3.062983 1.092463 0.000000 9 H 2.471005 1.092312 1.752580 0.000000 10 C 2.848452 1.519798 2.132000 2.115148 0.000000 11 H 2.557973 2.163733 3.030087 2.623787 1.089906 12 C 4.129679 2.536183 2.872901 2.608383 1.513587 13 H 4.703718 2.753155 2.671650 2.813572 2.153356 14 H 4.158205 2.821025 3.342074 2.468918 2.137638 15 H 4.859563 3.475983 3.808075 3.653178 2.155413 16 O 2.038399 2.471311 2.750497 3.371848 3.123366 17 O 2.368663 3.099459 3.607476 4.010544 3.083405 18 H 3.002142 3.091542 3.438225 4.102629 2.764779 19 O 3.631634 2.457500 2.602711 3.362225 1.471661 20 O 4.501522 2.885630 2.503701 3.754817 2.312776 11 12 13 14 15 11 H 0.000000 12 C 2.158183 0.000000 13 H 3.062176 1.088724 0.000000 14 H 2.485379 1.089240 1.769785 0.000000 15 H 2.501030 1.088850 1.771504 1.767289 0.000000 16 O 3.216392 4.588422 4.894702 5.056404 5.229309 17 O 2.793050 4.581934 5.118629 5.101084 4.961810 18 H 2.645091 4.181094 4.651712 4.872615 4.441361 19 O 1.994455 2.432534 2.763760 3.371288 2.622670 20 O 3.151570 2.812026 2.619308 3.844185 3.059761 16 17 18 19 20 16 O 0.000000 17 O 1.422599 0.000000 18 H 1.874452 0.965506 0.000000 19 O 3.057887 2.792571 2.060593 0.000000 20 O 3.614247 3.709615 2.939210 1.299931 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 1 0 2.470282 -2.290061 0.193696 2 6 0 2.528690 -1.237131 0.467453 3 1 0 2.416484 -1.157443 1.549148 4 1 0 3.509795 -0.856398 0.192071 5 6 0 1.438851 -0.449277 -0.237844 6 1 0 1.596920 -0.479938 -1.319624 7 6 0 0.057135 -1.010219 0.098509 8 1 0 -0.093086 -1.004092 1.180577 9 1 0 0.049686 -2.057120 -0.213083 10 6 0 -1.143185 -0.343921 -0.553462 11 1 0 -0.907918 -0.025039 -1.568774 12 6 0 -2.392587 -1.197981 -0.530640 13 1 0 -2.621476 -1.515497 0.485290 14 1 0 -2.235981 -2.082889 -1.146151 15 1 0 -3.243940 -0.647694 -0.928105 16 8 0 1.626914 0.896599 0.183478 17 8 0 1.085297 1.773089 -0.797442 18 1 0 0.252531 2.036834 -0.386174 19 8 0 -1.429222 0.946825 0.093025 20 8 0 -1.798828 0.822301 1.333068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593988 1.1419604 0.9260880 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 508.7020548784 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 = 508.6897930918 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r037.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 = 0.7545 S= 0.5023 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) = -497.865149035 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.97468212D+02 **** Warning!!: The largest beta MO coefficient is 0.92655044D+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 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= 6.37D+01 1.29D+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= 1.21D+01 3.90D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.90D-01 1.52D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-02 1.45D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-04 1.56D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-06 1.56D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-08 1.30D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-10 9.79D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-12 9.65D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 1.17D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.78D-15 4.61D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.87D-15 5.89D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-15 3.75D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.54D-15 5.53D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-15 2.77D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 6.48D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-15 4.28D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-15 3.65D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.03D-15 7.07D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.94D-15 4.25D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 5.77D-15 4.51D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.45D-15 4.76D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-15 4.75D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.49D-15 5.72D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-15 2.60D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 4.07D-15 3.81D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 4.64D-15 4.49D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 6.43D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-15 3.21D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D-15 6.09D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-15 4.29D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-15 3.78D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 7.34D-15 3.93D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 6.76D-15 4.11D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 7.78D-15 4.56D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.05D-15 4.57D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 7.56D-15 6.37D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 6.64D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 3.33D-15 2.92D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-15 3.65D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 2.82D-15 3.28D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-15 3.02D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 8.82D-15 6.91D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D-15 4.04D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 2.88D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-15 4.28D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 9.43D-15 4.79D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 4.97D-15 2.93D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 7.03D-15 4.52D-09. 2 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 585 with 63 vectors. Isotropic polarizability for W= 0.000000 82.43 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 -- -19.38273 -19.33235 -19.30977 -19.30286 -10.36731 Alpha occ. eigenvalues -- -10.34979 -10.30241 -10.29638 -10.28549 -1.31765 Alpha occ. eigenvalues -- -1.23297 -1.01950 -0.99946 -0.89693 -0.85903 Alpha occ. eigenvalues -- -0.80614 -0.71562 -0.69389 -0.64425 -0.62686 Alpha occ. eigenvalues -- -0.61102 -0.60180 -0.56081 -0.54975 -0.54272 Alpha occ. eigenvalues -- -0.50510 -0.50191 -0.49708 -0.48708 -0.47843 Alpha occ. eigenvalues -- -0.45406 -0.44511 -0.43408 -0.38548 -0.37727 Alpha occ. eigenvalues -- -0.37228 -0.35445 Alpha virt. eigenvalues -- 0.02584 0.03304 0.03677 0.04334 0.05298 Alpha virt. eigenvalues -- 0.05520 0.05819 0.06208 0.07399 0.07742 Alpha virt. eigenvalues -- 0.08352 0.09361 0.10161 0.10799 0.11328 Alpha virt. eigenvalues -- 0.11623 0.12032 0.12516 0.12834 0.12985 Alpha virt. eigenvalues -- 0.13378 0.14092 0.14183 0.14578 0.15145 Alpha virt. eigenvalues -- 0.15677 0.15922 0.16193 0.17511 0.17821 Alpha virt. eigenvalues -- 0.18435 0.19064 0.19829 0.20549 0.20903 Alpha virt. eigenvalues -- 0.21229 0.21595 0.21836 0.22435 0.23165 Alpha virt. eigenvalues -- 0.23481 0.23990 0.24372 0.24717 0.25072 Alpha virt. eigenvalues -- 0.25458 0.26184 0.26826 0.27749 0.28451 Alpha virt. eigenvalues -- 0.28805 0.29354 0.29517 0.29777 0.30198 Alpha virt. eigenvalues -- 0.31004 0.31061 0.31542 0.32166 0.32537 Alpha virt. eigenvalues -- 0.33356 0.33664 0.34066 0.34945 0.35511 Alpha virt. eigenvalues -- 0.36291 0.36378 0.37179 0.37582 0.38005 Alpha virt. eigenvalues -- 0.38514 0.38906 0.39113 0.39748 0.40356 Alpha virt. eigenvalues -- 0.40732 0.40996 0.41674 0.42144 0.42587 Alpha virt. eigenvalues -- 0.42715 0.43560 0.43985 0.44559 0.44824 Alpha virt. eigenvalues -- 0.45108 0.45408 0.45631 0.46392 0.46877 Alpha virt. eigenvalues -- 0.47353 0.47510 0.48480 0.49085 0.49342 Alpha virt. eigenvalues -- 0.50235 0.50913 0.51805 0.52140 0.52486 Alpha virt. eigenvalues -- 0.52938 0.53374 0.53747 0.54531 0.55251 Alpha virt. eigenvalues -- 0.55349 0.56391 0.57344 0.57580 0.58284 Alpha virt. eigenvalues -- 0.58495 0.59081 0.59796 0.60863 0.61057 Alpha virt. eigenvalues -- 0.62255 0.62989 0.63888 0.64255 0.65267 Alpha virt. eigenvalues -- 0.66161 0.66282 0.67522 0.68195 0.68834 Alpha virt. eigenvalues -- 0.69625 0.70832 0.71669 0.72652 0.72877 Alpha virt. eigenvalues -- 0.73995 0.74570 0.75489 0.75726 0.76490 Alpha virt. eigenvalues -- 0.77177 0.78172 0.78518 0.78930 0.79876 Alpha virt. eigenvalues -- 0.80403 0.81559 0.82327 0.82584 0.82915 Alpha virt. eigenvalues -- 0.83407 0.83921 0.84272 0.84687 0.85640 Alpha virt. eigenvalues -- 0.86139 0.87452 0.88096 0.88396 0.88838 Alpha virt. eigenvalues -- 0.90040 0.90614 0.90984 0.91397 0.91991 Alpha virt. eigenvalues -- 0.92631 0.92864 0.93589 0.94958 0.95833 Alpha virt. eigenvalues -- 0.96180 0.97392 0.97567 0.98278 0.98510 Alpha virt. eigenvalues -- 0.98972 0.99627 1.00475 1.01366 1.02011 Alpha virt. eigenvalues -- 1.02218 1.03001 1.03508 1.03971 1.04684 Alpha virt. eigenvalues -- 1.05311 1.06706 1.07154 1.07350 1.08037 Alpha virt. eigenvalues -- 1.09071 1.09796 1.10097 1.10271 1.11132 Alpha virt. eigenvalues -- 1.11649 1.13250 1.13458 1.14352 1.14418 Alpha virt. eigenvalues -- 1.15278 1.15794 1.16843 1.17415 1.17845 Alpha virt. eigenvalues -- 1.19068 1.20752 1.20892 1.21454 1.22014 Alpha virt. eigenvalues -- 1.22345 1.23392 1.24173 1.25133 1.26231 Alpha virt. eigenvalues -- 1.26830 1.27685 1.28436 1.29041 1.29576 Alpha virt. eigenvalues -- 1.30223 1.31947 1.32433 1.32744 1.33388 Alpha virt. eigenvalues -- 1.34014 1.35501 1.36425 1.37032 1.38199 Alpha virt. eigenvalues -- 1.38505 1.38985 1.40084 1.41309 1.41846 Alpha virt. eigenvalues -- 1.42849 1.44403 1.45432 1.46377 1.46708 Alpha virt. eigenvalues -- 1.47655 1.48617 1.48911 1.49454 1.50537 Alpha virt. eigenvalues -- 1.51377 1.52095 1.53426 1.53729 1.54658 Alpha virt. eigenvalues -- 1.54951 1.56528 1.57296 1.57888 1.58253 Alpha virt. eigenvalues -- 1.59037 1.59374 1.60340 1.60475 1.61178 Alpha virt. eigenvalues -- 1.61372 1.62173 1.62528 1.64158 1.64232 Alpha virt. eigenvalues -- 1.65110 1.65288 1.66537 1.68168 1.68781 Alpha virt. eigenvalues -- 1.69138 1.70494 1.70911 1.71807 1.72747 Alpha virt. eigenvalues -- 1.73689 1.74385 1.74904 1.76174 1.76981 Alpha virt. eigenvalues -- 1.77898 1.78657 1.79874 1.80670 1.82252 Alpha virt. eigenvalues -- 1.82793 1.83654 1.83684 1.84275 1.85541 Alpha virt. eigenvalues -- 1.85882 1.85919 1.86836 1.87419 1.88221 Alpha virt. eigenvalues -- 1.89566 1.90472 1.92306 1.93854 1.94697 Alpha virt. eigenvalues -- 1.96016 1.96630 1.97365 1.98107 2.00190 Alpha virt. eigenvalues -- 2.01838 2.01951 2.02447 2.04064 2.06190 Alpha virt. eigenvalues -- 2.06861 2.07685 2.08361 2.09650 2.09676 Alpha virt. eigenvalues -- 2.10873 2.11716 2.12258 2.13149 2.13968 Alpha virt. eigenvalues -- 2.14989 2.17200 2.18208 2.18980 2.20405 Alpha virt. eigenvalues -- 2.21232 2.21950 2.22821 2.24004 2.24335 Alpha virt. eigenvalues -- 2.26143 2.26985 2.27974 2.29419 2.31346 Alpha virt. eigenvalues -- 2.32914 2.34894 2.35082 2.36159 2.37377 Alpha virt. eigenvalues -- 2.38959 2.39617 2.41355 2.42421 2.44104 Alpha virt. eigenvalues -- 2.46300 2.47121 2.48397 2.49119 2.50341 Alpha virt. eigenvalues -- 2.50691 2.53104 2.54115 2.55837 2.57363 Alpha virt. eigenvalues -- 2.58144 2.60812 2.63214 2.64858 2.65391 Alpha virt. eigenvalues -- 2.66951 2.67765 2.70699 2.71425 2.72685 Alpha virt. eigenvalues -- 2.75521 2.76394 2.78879 2.79818 2.82661 Alpha virt. eigenvalues -- 2.84800 2.86427 2.87830 2.89986 2.91851 Alpha virt. eigenvalues -- 2.95409 2.96331 2.96747 2.97155 2.99393 Alpha virt. eigenvalues -- 3.00278 3.02085 3.04783 3.06815 3.07986 Alpha virt. eigenvalues -- 3.14367 3.16149 3.16764 3.17646 3.19286 Alpha virt. eigenvalues -- 3.20983 3.21348 3.24435 3.25306 3.26198 Alpha virt. eigenvalues -- 3.29703 3.30279 3.32004 3.33322 3.34472 Alpha virt. eigenvalues -- 3.35528 3.37525 3.38835 3.42729 3.44476 Alpha virt. eigenvalues -- 3.45123 3.45998 3.46721 3.47504 3.47884 Alpha virt. eigenvalues -- 3.48977 3.50779 3.51103 3.52935 3.53861 Alpha virt. eigenvalues -- 3.54857 3.55625 3.56958 3.59052 3.60543 Alpha virt. eigenvalues -- 3.62745 3.63323 3.64208 3.66085 3.66746 Alpha virt. eigenvalues -- 3.67682 3.69693 3.71232 3.71955 3.72955 Alpha virt. eigenvalues -- 3.74668 3.74914 3.75622 3.77579 3.79257 Alpha virt. eigenvalues -- 3.82165 3.83376 3.85139 3.86386 3.86976 Alpha virt. eigenvalues -- 3.88183 3.88770 3.89368 3.92068 3.94258 Alpha virt. eigenvalues -- 3.96357 3.96639 3.98590 4.00132 4.00931 Alpha virt. eigenvalues -- 4.01997 4.02652 4.03364 4.04573 4.04990 Alpha virt. eigenvalues -- 4.06269 4.07630 4.08745 4.10290 4.12052 Alpha virt. eigenvalues -- 4.13282 4.14161 4.15060 4.17137 4.17990 Alpha virt. eigenvalues -- 4.19599 4.22125 4.24228 4.24503 4.27964 Alpha virt. eigenvalues -- 4.28530 4.29846 4.30846 4.35498 4.36081 Alpha virt. eigenvalues -- 4.37060 4.37924 4.38578 4.41834 4.43016 Alpha virt. eigenvalues -- 4.44038 4.45424 4.46347 4.49220 4.49828 Alpha virt. eigenvalues -- 4.51758 4.54448 4.56269 4.57334 4.57490 Alpha virt. eigenvalues -- 4.59540 4.60890 4.61835 4.63218 4.63514 Alpha virt. eigenvalues -- 4.64513 4.66625 4.67543 4.68610 4.70382 Alpha virt. eigenvalues -- 4.72973 4.77085 4.78484 4.79070 4.80334 Alpha virt. eigenvalues -- 4.82562 4.84257 4.86402 4.86755 4.88612 Alpha virt. eigenvalues -- 4.91348 4.93610 4.95361 4.97861 4.98355 Alpha virt. eigenvalues -- 5.00209 5.01306 5.02083 5.03621 5.04823 Alpha virt. eigenvalues -- 5.05239 5.07073 5.10053 5.10583 5.13196 Alpha virt. eigenvalues -- 5.13886 5.15815 5.17113 5.19085 5.19540 Alpha virt. eigenvalues -- 5.21639 5.23017 5.23639 5.26451 5.27232 Alpha virt. eigenvalues -- 5.28712 5.28928 5.29565 5.33593 5.34736 Alpha virt. eigenvalues -- 5.37585 5.40182 5.42681 5.45187 5.48570 Alpha virt. eigenvalues -- 5.50210 5.52155 5.54855 5.56563 5.60029 Alpha virt. eigenvalues -- 5.61508 5.63729 5.66492 5.68286 5.71296 Alpha virt. eigenvalues -- 5.75977 5.82983 5.83538 5.86084 5.87726 Alpha virt. eigenvalues -- 5.89194 5.92285 5.93943 5.95457 5.96827 Alpha virt. eigenvalues -- 6.00934 6.02454 6.02757 6.06649 6.09161 Alpha virt. eigenvalues -- 6.17544 6.21583 6.26879 6.28995 6.30577 Alpha virt. eigenvalues -- 6.32549 6.34213 6.37120 6.38100 6.44534 Alpha virt. eigenvalues -- 6.46179 6.49333 6.50741 6.52059 6.54541 Alpha virt. eigenvalues -- 6.56942 6.59637 6.60376 6.63717 6.65204 Alpha virt. eigenvalues -- 6.67493 6.69380 6.72426 6.73501 6.79303 Alpha virt. eigenvalues -- 6.80394 6.82376 6.82657 6.90361 6.94486 Alpha virt. eigenvalues -- 6.99127 7.00199 7.01889 7.02755 7.04219 Alpha virt. eigenvalues -- 7.07330 7.11290 7.12095 7.17438 7.21358 Alpha virt. eigenvalues -- 7.23333 7.25617 7.27982 7.33120 7.37989 Alpha virt. eigenvalues -- 7.41391 7.45634 7.47448 7.65313 7.76140 Alpha virt. eigenvalues -- 7.79099 7.87940 7.96914 8.23220 8.30164 Alpha virt. eigenvalues -- 8.38684 13.49912 15.15502 15.65115 15.87539 Alpha virt. eigenvalues -- 17.42385 17.69511 17.86673 18.12258 19.24580 Beta occ. eigenvalues -- -19.37411 -19.31531 -19.30978 -19.30274 -10.36763 Beta occ. eigenvalues -- -10.34980 -10.30218 -10.29619 -10.28549 -1.28932 Beta occ. eigenvalues -- -1.23274 -1.01928 -0.97306 -0.88557 -0.85466 Beta occ. eigenvalues -- -0.80521 -0.70993 -0.68917 -0.64115 -0.62073 Beta occ. eigenvalues -- -0.59427 -0.57128 -0.55468 -0.54860 -0.52469 Beta occ. eigenvalues -- -0.50420 -0.49571 -0.49104 -0.48141 -0.47014 Beta occ. eigenvalues -- -0.45238 -0.44013 -0.42597 -0.38414 -0.35818 Beta occ. eigenvalues -- -0.35453 Beta virt. eigenvalues -- -0.04103 0.02594 0.03314 0.03707 0.04346 Beta virt. eigenvalues -- 0.05321 0.05541 0.05838 0.06211 0.07433 Beta virt. eigenvalues -- 0.07745 0.08413 0.09435 0.10182 0.10837 Beta virt. eigenvalues -- 0.11368 0.11642 0.12106 0.12558 0.12915 Beta virt. eigenvalues -- 0.13048 0.13445 0.14164 0.14271 0.14585 Beta virt. eigenvalues -- 0.15186 0.15744 0.16079 0.16252 0.17544 Beta virt. eigenvalues -- 0.17901 0.18548 0.19219 0.19881 0.20631 Beta virt. eigenvalues -- 0.21002 0.21297 0.21704 0.21928 0.22521 Beta virt. eigenvalues -- 0.23483 0.23604 0.24129 0.24559 0.24956 Beta virt. eigenvalues -- 0.25186 0.25529 0.26287 0.26881 0.27851 Beta virt. eigenvalues -- 0.28685 0.28955 0.29455 0.29568 0.29839 Beta virt. eigenvalues -- 0.30251 0.31097 0.31157 0.31581 0.32206 Beta virt. eigenvalues -- 0.32603 0.33389 0.33699 0.34109 0.35038 Beta virt. eigenvalues -- 0.35524 0.36336 0.36435 0.37232 0.37616 Beta virt. eigenvalues -- 0.38017 0.38532 0.38947 0.39211 0.39790 Beta virt. eigenvalues -- 0.40378 0.40776 0.41065 0.41719 0.42169 Beta virt. eigenvalues -- 0.42627 0.42722 0.43606 0.44010 0.44597 Beta virt. eigenvalues -- 0.44855 0.45139 0.45431 0.45681 0.46459 Beta virt. eigenvalues -- 0.46913 0.47375 0.47523 0.48490 0.49120 Beta virt. eigenvalues -- 0.49360 0.50267 0.50942 0.51864 0.52176 Beta virt. eigenvalues -- 0.52531 0.52945 0.53393 0.53779 0.54552 Beta virt. eigenvalues -- 0.55263 0.55373 0.56424 0.57367 0.57658 Beta virt. eigenvalues -- 0.58295 0.58625 0.59098 0.59813 0.60931 Beta virt. eigenvalues -- 0.61174 0.62327 0.63044 0.63907 0.64274 Beta virt. eigenvalues -- 0.65353 0.66241 0.66325 0.67577 0.68229 Beta virt. eigenvalues -- 0.68902 0.69742 0.70864 0.71871 0.72683 Beta virt. eigenvalues -- 0.72916 0.74036 0.74631 0.75700 0.75752 Beta virt. eigenvalues -- 0.76660 0.77295 0.78247 0.78620 0.79032 Beta virt. eigenvalues -- 0.79932 0.80459 0.81573 0.82382 0.82651 Beta virt. eigenvalues -- 0.83006 0.83500 0.83974 0.84334 0.84771 Beta virt. eigenvalues -- 0.85766 0.86197 0.87519 0.88143 0.88435 Beta virt. eigenvalues -- 0.88875 0.90094 0.90755 0.91033 0.91718 Beta virt. eigenvalues -- 0.92049 0.92763 0.92945 0.93683 0.94998 Beta virt. eigenvalues -- 0.95998 0.96335 0.97442 0.97637 0.98309 Beta virt. eigenvalues -- 0.98606 0.99008 0.99687 1.00566 1.01450 Beta virt. eigenvalues -- 1.02069 1.02429 1.03162 1.03550 1.04026 Beta virt. eigenvalues -- 1.04714 1.05366 1.06806 1.07189 1.07407 Beta virt. eigenvalues -- 1.08043 1.09138 1.09864 1.10171 1.10305 Beta virt. eigenvalues -- 1.11182 1.11699 1.13273 1.13529 1.14384 Beta virt. eigenvalues -- 1.14589 1.15295 1.15894 1.16857 1.17492 Beta virt. eigenvalues -- 1.17886 1.19105 1.20773 1.20947 1.21492 Beta virt. eigenvalues -- 1.22043 1.22385 1.23449 1.24195 1.25219 Beta virt. eigenvalues -- 1.26256 1.26911 1.27794 1.28487 1.29056 Beta virt. eigenvalues -- 1.29671 1.30289 1.32049 1.32532 1.32893 Beta virt. eigenvalues -- 1.33453 1.34028 1.35586 1.36523 1.37086 Beta virt. eigenvalues -- 1.38274 1.38579 1.39052 1.40151 1.41356 Beta virt. eigenvalues -- 1.41905 1.42919 1.44473 1.45492 1.46581 Beta virt. eigenvalues -- 1.46814 1.47843 1.48677 1.48990 1.49613 Beta virt. eigenvalues -- 1.50654 1.51469 1.52227 1.53499 1.53855 Beta virt. eigenvalues -- 1.54736 1.54976 1.56669 1.57331 1.57923 Beta virt. eigenvalues -- 1.58310 1.59057 1.59447 1.60363 1.60554 Beta virt. eigenvalues -- 1.61248 1.61435 1.62189 1.62627 1.64195 Beta virt. eigenvalues -- 1.64294 1.65160 1.65440 1.66564 1.68272 Beta virt. eigenvalues -- 1.68983 1.69187 1.70630 1.70940 1.71863 Beta virt. eigenvalues -- 1.72821 1.73777 1.74475 1.74977 1.76276 Beta virt. eigenvalues -- 1.77147 1.77936 1.78735 1.79947 1.80729 Beta virt. eigenvalues -- 1.82309 1.82876 1.83721 1.83762 1.84344 Beta virt. eigenvalues -- 1.85602 1.85927 1.86108 1.87071 1.87485 Beta virt. eigenvalues -- 1.88355 1.89709 1.90590 1.92494 1.94151 Beta virt. eigenvalues -- 1.94897 1.96080 1.96652 1.97500 1.98404 Beta virt. eigenvalues -- 2.00311 2.01943 2.02274 2.02540 2.04123 Beta virt. eigenvalues -- 2.06317 2.07004 2.07907 2.08482 2.09798 Beta virt. eigenvalues -- 2.09994 2.11134 2.11821 2.12397 2.13351 Beta virt. eigenvalues -- 2.14127 2.15626 2.17382 2.18468 2.19083 Beta virt. eigenvalues -- 2.20706 2.21641 2.22384 2.23194 2.24460 Beta virt. eigenvalues -- 2.24531 2.26438 2.27231 2.28577 2.30063 Beta virt. eigenvalues -- 2.31842 2.33217 2.35288 2.35728 2.36507 Beta virt. eigenvalues -- 2.37581 2.39246 2.39911 2.41525 2.42711 Beta virt. eigenvalues -- 2.44449 2.46560 2.47450 2.48577 2.49265 Beta virt. eigenvalues -- 2.50528 2.50885 2.53482 2.54249 2.56062 Beta virt. eigenvalues -- 2.57671 2.58549 2.61132 2.63306 2.65108 Beta virt. eigenvalues -- 2.65607 2.67230 2.68076 2.70980 2.71598 Beta virt. eigenvalues -- 2.72872 2.75669 2.76608 2.79172 2.80023 Beta virt. eigenvalues -- 2.82846 2.85084 2.86681 2.88092 2.90136 Beta virt. eigenvalues -- 2.92152 2.95566 2.96567 2.96964 2.97487 Beta virt. eigenvalues -- 2.99569 3.00544 3.02453 3.05198 3.07279 Beta virt. eigenvalues -- 3.08122 3.14478 3.16240 3.16965 3.17813 Beta virt. eigenvalues -- 3.19625 3.21042 3.21440 3.24546 3.25462 Beta virt. eigenvalues -- 3.26306 3.29848 3.30592 3.32267 3.33541 Beta virt. eigenvalues -- 3.34688 3.35765 3.37735 3.38937 3.42811 Beta virt. eigenvalues -- 3.44611 3.45355 3.46246 3.46886 3.47625 Beta virt. eigenvalues -- 3.47944 3.49072 3.50943 3.51163 3.53086 Beta virt. eigenvalues -- 3.53933 3.54951 3.55686 3.56999 3.59121 Beta virt. eigenvalues -- 3.60635 3.62906 3.63362 3.64277 3.66139 Beta virt. eigenvalues -- 3.66863 3.67745 3.69757 3.71293 3.71986 Beta virt. eigenvalues -- 3.73076 3.74725 3.74953 3.75724 3.77663 Beta virt. eigenvalues -- 3.79295 3.82202 3.83439 3.85178 3.86462 Beta virt. eigenvalues -- 3.87019 3.88254 3.88823 3.89403 3.92127 Beta virt. eigenvalues -- 3.94295 3.96492 3.96680 3.98673 4.00186 Beta virt. eigenvalues -- 4.01007 4.02069 4.02693 4.03445 4.04703 Beta virt. eigenvalues -- 4.05035 4.06289 4.07671 4.08807 4.10389 Beta virt. eigenvalues -- 4.12092 4.13319 4.14281 4.15114 4.17196 Beta virt. eigenvalues -- 4.18017 4.19628 4.22282 4.24289 4.24552 Beta virt. eigenvalues -- 4.27995 4.28596 4.30266 4.30971 4.35679 Beta virt. eigenvalues -- 4.36152 4.37144 4.38549 4.38615 4.42081 Beta virt. eigenvalues -- 4.43088 4.44093 4.45892 4.46882 4.49259 Beta virt. eigenvalues -- 4.50157 4.51817 4.54541 4.56450 4.57592 Beta virt. eigenvalues -- 4.57980 4.59990 4.61125 4.62055 4.63338 Beta virt. eigenvalues -- 4.63684 4.64784 4.67517 4.68529 4.68890 Beta virt. eigenvalues -- 4.70487 4.73317 4.77320 4.78669 4.79298 Beta virt. eigenvalues -- 4.80454 4.82743 4.84293 4.86438 4.87065 Beta virt. eigenvalues -- 4.88824 4.91412 4.93780 4.95497 4.98008 Beta virt. eigenvalues -- 4.98686 5.00249 5.01443 5.02203 5.03706 Beta virt. eigenvalues -- 5.04853 5.05268 5.07143 5.10196 5.10652 Beta virt. eigenvalues -- 5.13326 5.13941 5.15877 5.17175 5.19178 Beta virt. eigenvalues -- 5.19569 5.21813 5.23076 5.23792 5.26484 Beta virt. eigenvalues -- 5.27336 5.28750 5.29023 5.29666 5.33628 Beta virt. eigenvalues -- 5.34765 5.37724 5.40218 5.42731 5.45262 Beta virt. eigenvalues -- 5.48676 5.50279 5.52184 5.54923 5.56622 Beta virt. eigenvalues -- 5.60118 5.61552 5.63785 5.66551 5.68327 Beta virt. eigenvalues -- 5.71331 5.76635 5.83210 5.83588 5.86125 Beta virt. eigenvalues -- 5.87979 5.89367 5.92389 5.94147 5.95676 Beta virt. eigenvalues -- 5.97045 6.02117 6.02799 6.04929 6.06942 Beta virt. eigenvalues -- 6.09476 6.17743 6.22304 6.28634 6.30451 Beta virt. eigenvalues -- 6.33149 6.34800 6.35149 6.37943 6.38879 Beta virt. eigenvalues -- 6.44999 6.46789 6.50004 6.51500 6.52645 Beta virt. eigenvalues -- 6.55935 6.57218 6.60080 6.61347 6.64110 Beta virt. eigenvalues -- 6.66647 6.68300 6.70767 6.73292 6.74572 Beta virt. eigenvalues -- 6.80390 6.82097 6.86209 6.86933 6.91733 Beta virt. eigenvalues -- 6.94839 6.99502 7.02016 7.03988 7.04344 Beta virt. eigenvalues -- 7.05265 7.07623 7.11869 7.12583 7.20804 Beta virt. eigenvalues -- 7.22789 7.24145 7.26365 7.28917 7.34680 Beta virt. eigenvalues -- 7.38798 7.41870 7.47450 7.48866 7.65387 Beta virt. eigenvalues -- 7.76220 7.80006 7.88033 7.98242 8.23254 Beta virt. eigenvalues -- 8.31194 8.38722 13.52805 15.15552 15.65815 Beta virt. eigenvalues -- 15.88056 17.42390 17.69517 17.86677 18.12274 Beta virt. eigenvalues -- 19.24627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362198 0.374541 -0.000720 -0.017441 0.025115 -0.000130 2 C 0.374541 6.283027 0.402212 0.445024 -0.359908 -0.133032 3 H -0.000720 0.402212 0.398705 0.002568 -0.026316 -0.016086 4 H -0.017441 0.445024 0.002568 0.394666 -0.066358 -0.021471 5 C 0.025115 -0.359908 -0.026316 -0.066358 5.717053 0.397606 6 H -0.000130 -0.133032 -0.016086 -0.021471 0.397606 0.538212 7 C 0.006132 0.091411 -0.023729 0.006842 -0.144796 -0.055973 8 H -0.005061 -0.065160 -0.035079 -0.005854 -0.026165 0.040218 9 H -0.011788 0.037513 0.006187 0.003088 0.002983 -0.035930 10 C -0.000308 -0.011611 0.014783 -0.000358 0.039029 0.042700 11 H -0.000186 -0.000026 0.001462 0.000235 0.062851 -0.021365 12 C 0.001080 -0.009172 -0.000486 -0.000776 -0.037901 0.002417 13 H -0.000092 -0.000276 0.000439 0.000009 0.006997 0.000086 14 H 0.000729 -0.000507 -0.000421 -0.000213 -0.003502 0.000567 15 H 0.000014 0.000394 -0.000036 0.000007 -0.004149 -0.000696 16 O -0.010262 0.105480 0.027530 0.031520 -0.203133 -0.104849 17 O 0.001228 -0.019934 -0.003391 -0.005509 -0.000254 -0.026834 18 H 0.000444 0.008380 -0.000015 -0.000721 -0.024370 0.011079 19 O 0.000621 0.001553 -0.001302 0.000171 -0.017715 -0.008107 20 O 0.000249 0.003646 -0.000553 -0.000037 0.011075 -0.001476 7 8 9 10 11 12 1 H 0.006132 -0.005061 -0.011788 -0.000308 -0.000186 0.001080 2 C 0.091411 -0.065160 0.037513 -0.011611 -0.000026 -0.009172 3 H -0.023729 -0.035079 0.006187 0.014783 0.001462 -0.000486 4 H 0.006842 -0.005854 0.003088 -0.000358 0.000235 -0.000776 5 C -0.144796 -0.026165 0.002983 0.039029 0.062851 -0.037901 6 H -0.055973 0.040218 -0.035930 0.042700 -0.021365 0.002417 7 C 6.293419 0.362598 0.315848 -0.386967 -0.049129 0.023732 8 H 0.362598 0.652739 -0.055277 -0.050455 -0.006800 -0.049328 9 H 0.315848 -0.055277 0.486126 -0.053210 0.036496 -0.054371 10 C -0.386967 -0.050455 -0.053210 6.318961 0.125705 -0.311814 11 H -0.049129 -0.006800 0.036496 0.125705 0.731549 -0.275814 12 C 0.023732 -0.049328 -0.054371 -0.311814 -0.275814 6.660927 13 H -0.030670 -0.030223 -0.001757 -0.039171 0.002701 0.389639 14 H 0.012239 0.005329 -0.015561 -0.022014 -0.019029 0.447718 15 H 0.001986 0.000086 -0.000458 -0.026444 -0.052195 0.471869 16 O 0.122287 -0.001430 -0.006308 -0.002632 -0.007072 0.003304 17 O -0.028217 -0.009443 0.006122 -0.006111 -0.004782 0.000136 18 H 0.023470 0.000335 -0.000627 0.008453 -0.026019 0.003571 19 O 0.111571 -0.021915 0.002454 -0.271632 0.036907 0.045431 20 O -0.013289 -0.014533 0.010536 -0.101928 0.000078 0.000257 13 14 15 16 17 18 1 H -0.000092 0.000729 0.000014 -0.010262 0.001228 0.000444 2 C -0.000276 -0.000507 0.000394 0.105480 -0.019934 0.008380 3 H 0.000439 -0.000421 -0.000036 0.027530 -0.003391 -0.000015 4 H 0.000009 -0.000213 0.000007 0.031520 -0.005509 -0.000721 5 C 0.006997 -0.003502 -0.004149 -0.203133 -0.000254 -0.024370 6 H 0.000086 0.000567 -0.000696 -0.104849 -0.026834 0.011079 7 C -0.030670 0.012239 0.001986 0.122287 -0.028217 0.023470 8 H -0.030223 0.005329 0.000086 -0.001430 -0.009443 0.000335 9 H -0.001757 -0.015561 -0.000458 -0.006308 0.006122 -0.000627 10 C -0.039171 -0.022014 -0.026444 -0.002632 -0.006111 0.008453 11 H 0.002701 -0.019029 -0.052195 -0.007072 -0.004782 -0.026019 12 C 0.389639 0.447718 0.471869 0.003304 0.000136 0.003571 13 H 0.403161 -0.014053 -0.019683 -0.000346 -0.000186 0.000058 14 H -0.014053 0.372493 0.008992 0.000675 -0.000423 -0.000033 15 H -0.019683 0.008992 0.395090 0.000537 0.001185 0.000597 16 O -0.000346 0.000675 0.000537 8.733346 -0.199241 0.016806 17 O -0.000186 -0.000423 0.001185 -0.199241 8.543523 0.161814 18 H 0.000058 -0.000033 0.000597 0.016806 0.161814 0.583264 19 O 0.021605 -0.007970 -0.019027 -0.001133 -0.008540 -0.003954 20 O 0.025016 -0.002496 0.001002 -0.003108 0.006306 0.002400 19 20 1 H 0.000621 0.000249 2 C 0.001553 0.003646 3 H -0.001302 -0.000553 4 H 0.000171 -0.000037 5 C -0.017715 0.011075 6 H -0.008107 -0.001476 7 C 0.111571 -0.013289 8 H -0.021915 -0.014533 9 H 0.002454 0.010536 10 C -0.271632 -0.101928 11 H 0.036907 0.000078 12 C 0.045431 0.000257 13 H 0.021605 0.025016 14 H -0.007970 -0.002496 15 H -0.019027 0.001002 16 O -0.001133 -0.003108 17 O -0.008540 0.006306 18 H -0.003954 0.002400 19 O 8.640486 -0.284077 20 O -0.284077 8.783802 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000054 -0.000546 0.000253 -0.000061 0.000281 0.000306 2 C -0.000546 0.002884 -0.001101 -0.000052 0.003150 -0.004708 3 H 0.000253 -0.001101 0.000599 -0.000039 -0.000082 0.000738 4 H -0.000061 -0.000052 -0.000039 0.000650 -0.001472 0.000810 5 C 0.000281 0.003150 -0.000082 -0.001472 0.006792 -0.004495 6 H 0.000306 -0.004708 0.000738 0.000810 -0.004495 0.011297 7 C 0.000467 -0.006650 0.000805 0.000766 -0.003233 0.004303 8 H 0.000095 -0.005920 0.000996 0.000439 0.002682 0.003034 9 H -0.001027 0.005716 -0.001684 -0.000420 -0.002675 -0.008479 10 C 0.000101 0.006149 -0.000423 -0.000534 -0.004175 -0.001216 11 H 0.000029 0.000888 -0.000078 -0.000046 0.000857 -0.001919 12 C 0.000091 0.000929 -0.000175 0.000014 0.002237 -0.000130 13 H 0.000034 0.000408 -0.000027 -0.000001 0.000988 -0.000244 14 H -0.000023 -0.000220 0.000001 -0.000011 -0.000751 0.000231 15 H 0.000001 0.000032 -0.000009 0.000003 0.000179 -0.000023 16 O 0.000035 0.000419 -0.000035 -0.000041 -0.000525 0.000432 17 O -0.000063 -0.000501 0.000009 0.000153 -0.000442 0.000217 18 H 0.000022 0.000403 -0.000026 -0.000045 0.000978 -0.000557 19 O -0.000013 -0.002914 0.000377 0.000145 -0.003941 0.001793 20 O -0.000097 0.000184 -0.000101 -0.000022 0.004578 -0.000842 7 8 9 10 11 12 1 H 0.000467 0.000095 -0.001027 0.000101 0.000029 0.000091 2 C -0.006650 -0.005920 0.005716 0.006149 0.000888 0.000929 3 H 0.000805 0.000996 -0.001684 -0.000423 -0.000078 -0.000175 4 H 0.000766 0.000439 -0.000420 -0.000534 -0.000046 0.000014 5 C -0.003233 0.002682 -0.002675 -0.004175 0.000857 0.002237 6 H 0.004303 0.003034 -0.008479 -0.001216 -0.001919 -0.000130 7 C 0.038637 0.007392 -0.024545 -0.002016 0.001212 0.004475 8 H 0.007392 0.004662 -0.014624 -0.006464 -0.001448 0.004715 9 H -0.024545 -0.014624 0.046879 0.001052 0.004722 -0.001436 10 C -0.002016 -0.006464 0.001052 -0.043313 -0.014052 0.026178 11 H 0.001212 -0.001448 0.004722 -0.014052 0.012976 -0.005257 12 C 0.004475 0.004715 -0.001436 0.026178 -0.005257 -0.010809 13 H -0.001873 -0.001767 0.003302 0.011281 0.001029 -0.010036 14 H 0.001011 0.001301 -0.004740 -0.003172 -0.002374 0.006891 15 H 0.000267 -0.000244 0.000799 -0.001570 0.000048 0.001079 16 O 0.001480 0.000284 -0.000024 -0.001552 -0.000649 -0.000557 17 O -0.000051 0.000031 0.000208 0.000283 0.000222 0.000074 18 H -0.000922 -0.000494 0.000546 -0.000258 0.000594 -0.000208 19 O 0.004412 0.008386 -0.008872 0.011108 0.007397 -0.014809 20 O -0.009128 -0.006896 0.003928 0.015634 0.001149 -0.002784 13 14 15 16 17 18 1 H 0.000034 -0.000023 0.000001 0.000035 -0.000063 0.000022 2 C 0.000408 -0.000220 0.000032 0.000419 -0.000501 0.000403 3 H -0.000027 0.000001 -0.000009 -0.000035 0.000009 -0.000026 4 H -0.000001 -0.000011 0.000003 -0.000041 0.000153 -0.000045 5 C 0.000988 -0.000751 0.000179 -0.000525 -0.000442 0.000978 6 H -0.000244 0.000231 -0.000023 0.000432 0.000217 -0.000557 7 C -0.001873 0.001011 0.000267 0.001480 -0.000051 -0.000922 8 H -0.001767 0.001301 -0.000244 0.000284 0.000031 -0.000494 9 H 0.003302 -0.004740 0.000799 -0.000024 0.000208 0.000546 10 C 0.011281 -0.003172 -0.001570 -0.001552 0.000283 -0.000258 11 H 0.001029 -0.002374 0.000048 -0.000649 0.000222 0.000594 12 C -0.010036 0.006891 0.001079 -0.000557 0.000074 -0.000208 13 H -0.000094 -0.000719 0.000641 -0.000125 0.000051 0.000042 14 H -0.000719 0.002914 -0.002476 0.000069 -0.000069 -0.000026 15 H 0.000641 -0.002476 0.002865 -0.000011 0.000051 -0.000005 16 O -0.000125 0.000069 -0.000011 -0.001033 0.000492 -0.000248 17 O 0.000051 -0.000069 0.000051 0.000492 0.004511 0.000607 18 H 0.000042 -0.000026 -0.000005 -0.000248 0.000607 -0.000446 19 O -0.000366 -0.000456 -0.000076 0.001797 -0.002357 -0.002578 20 O -0.005885 0.002483 -0.001854 0.000291 0.000554 0.001480 19 20 1 H -0.000013 -0.000097 2 C -0.002914 0.000184 3 H 0.000377 -0.000101 4 H 0.000145 -0.000022 5 C -0.003941 0.004578 6 H 0.001793 -0.000842 7 C 0.004412 -0.009128 8 H 0.008386 -0.006896 9 H -0.008872 0.003928 10 C 0.011108 0.015634 11 H 0.007397 0.001149 12 C -0.014809 -0.002784 13 H -0.000366 -0.005885 14 H -0.000456 0.002483 15 H -0.000076 -0.001854 16 O 0.001797 0.000291 17 O -0.002357 0.000554 18 H -0.002578 0.001480 19 O 0.444553 -0.169236 20 O -0.169236 0.882055 Mulliken charges and spin densities: 1 2 1 H 0.273637 -0.000061 2 C -1.153555 -0.001450 3 H 0.254248 -0.000001 4 H 0.234606 0.000239 5 C 0.651857 0.000928 6 H 0.393064 0.000549 7 C -0.638762 0.016807 8 H 0.315420 -0.003841 9 H 0.327935 -0.001376 10 C 0.735024 -0.006959 11 H 0.464433 0.005299 12 C -1.310418 0.000483 13 H 0.286745 -0.003361 14 H 0.237481 -0.000134 15 H 0.240929 -0.000305 16 O -0.501971 0.000501 17 O -0.407449 0.003979 18 H 0.235069 -0.001139 19 O -0.215428 0.274350 20 O -0.422867 0.715492 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.391063 -0.001273 5 C 1.044922 0.001477 7 C 0.004593 0.011590 10 C 1.199457 -0.001660 12 C -0.545262 -0.003317 16 O -0.501971 0.000501 17 O -0.172380 0.002841 19 O -0.215428 0.274350 20 O -0.422867 0.715492 APT charges: 1 1 H -0.000968 2 C 0.008696 3 H 0.005186 4 H -0.001713 5 C 0.472271 6 H -0.045426 7 C -0.054562 8 H 0.011219 9 H -0.000309 10 C 0.405796 11 H -0.014871 12 C -0.013001 13 H 0.018682 14 H 0.013970 15 H -0.002791 16 O -0.322699 17 O -0.337318 18 H 0.289168 19 O -0.340761 20 O -0.090571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.011201 5 C 0.426845 7 C -0.043652 10 C 0.390924 12 C 0.016861 16 O -0.322699 17 O -0.048149 19 O -0.340761 20 O -0.090571 Electronic spatial extent (au): = 1357.7029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8476 Y= -3.4170 Z= -1.5026 Tot= 3.8278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0850 YY= -54.8620 ZZ= -55.8375 XY= -2.3135 XZ= 3.7282 YZ= 0.1515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4901 YY= 0.7328 ZZ= -0.2427 XY= -2.3135 XZ= 3.7282 YZ= 0.1515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7063 YYY= 12.9871 ZZZ= 0.8194 XYY= -5.7271 XXY= -8.3806 XXZ= -5.1741 XZZ= 0.1293 YZZ= 0.6491 YYZ= -0.0134 XYZ= 3.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2329 YYYY= -454.9056 ZZZZ= -204.2077 XXXY= -3.5003 XXXZ= -1.4677 YYYX= -8.1842 YYYZ= 6.4963 ZZZX= -3.1748 ZZZY= -1.5413 XXYY= -267.3490 XXZZ= -212.2769 YYZZ= -117.4399 XXYZ= -2.4144 YYXZ= 4.0111 ZZXY= 1.1733 N-N= 5.086897930918D+02 E-N=-2.184210609453D+03 KE= 4.950191726334D+02 Exact polarizability: 88.358 -2.809 82.458 0.097 -0.035 76.465 Approx polarizability: 83.015 -2.957 87.687 -1.741 -1.225 91.785 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03955 0.01411 0.01319 2 C(13) 0.00045 0.50853 0.18146 0.16963 3 H(1) -0.00001 -0.03309 -0.01181 -0.01104 4 H(1) 0.00005 0.20690 0.07383 0.06902 5 C(13) -0.00051 -0.57623 -0.20561 -0.19221 6 H(1) 0.00014 0.61231 0.21849 0.20424 7 C(13) 0.00367 4.12882 1.47326 1.37723 8 H(1) -0.00030 -1.32433 -0.47255 -0.44175 9 H(1) -0.00024 -1.08515 -0.38721 -0.36197 10 C(13) -0.00959 -10.77691 -3.84547 -3.59479 11 H(1) -0.00028 -1.26038 -0.44973 -0.42042 12 C(13) 0.00305 3.43234 1.22474 1.14491 13 H(1) -0.00003 -0.11783 -0.04204 -0.03930 14 H(1) -0.00047 -2.10410 -0.75080 -0.70185 15 H(1) -0.00025 -1.13379 -0.40457 -0.37819 16 O(17) -0.00010 0.05971 0.02131 0.01992 17 O(17) 0.00026 -0.16022 -0.05717 -0.05344 18 H(1) -0.00032 -1.41995 -0.50667 -0.47364 19 O(17) 0.03986 -24.16429 -8.62242 -8.06034 20 O(17) 0.03985 -24.15561 -8.61932 -8.05744 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000861 0.000133 -0.000994 2 Atom 0.002218 -0.000766 -0.001451 3 Atom 0.001998 -0.000689 -0.001308 4 Atom 0.001478 -0.000644 -0.000835 5 Atom 0.003859 -0.001646 -0.002213 6 Atom 0.001780 -0.001298 -0.000482 7 Atom -0.000196 0.001147 -0.000951 8 Atom 0.000416 0.005946 -0.006363 9 Atom -0.001844 0.004047 -0.002203 10 Atom -0.006318 0.006032 0.000286 11 Atom -0.005226 -0.003908 0.009134 12 Atom -0.001285 0.009036 -0.007751 13 Atom -0.005657 0.010148 -0.004491 14 Atom -0.002962 0.003379 -0.000417 15 Atom 0.000211 -0.000425 0.000215 16 Atom 0.007661 -0.003737 -0.003924 17 Atom 0.019193 -0.009497 -0.009695 18 Atom 0.007376 -0.002367 -0.005009 19 Atom 1.358978 -0.755162 -0.603817 20 Atom 2.641429 -1.492343 -1.149086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001494 -0.000317 0.000228 2 Atom -0.001740 -0.000071 0.000098 3 Atom -0.001726 0.000560 -0.000261 4 Atom -0.000763 -0.000309 0.000077 5 Atom -0.003274 -0.002164 0.000933 6 Atom -0.001644 -0.002577 0.001018 7 Atom -0.016275 0.008684 -0.006841 8 Atom -0.012422 -0.000432 -0.000386 9 Atom -0.003383 -0.000748 0.002600 10 Atom -0.005170 -0.003334 0.010630 11 Atom -0.002811 -0.005252 0.009546 12 Atom 0.015399 -0.002011 0.004026 13 Atom 0.006214 0.001100 0.003949 14 Atom 0.001136 0.000207 0.004309 15 Atom 0.005300 0.005748 0.005445 16 Atom 0.000299 -0.001682 0.000346 17 Atom 0.014021 -0.012543 -0.006034 18 Atom 0.010567 -0.009416 -0.005279 19 Atom 0.117837 0.683297 0.072873 20 Atom 0.242104 1.294399 0.076546 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.565 -0.202 -0.188 0.4879 0.4707 0.7352 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.183 -0.3910 -0.6351 0.6661 Bcc 0.0021 1.112 0.397 0.371 0.7805 -0.6124 -0.1258 Baa -0.0016 -0.214 -0.076 -0.071 0.3757 0.8387 -0.3941 2 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.1845 0.3491 0.9187 Bcc 0.0030 0.405 0.145 0.135 0.9082 -0.4179 -0.0235 Baa -0.0015 -0.818 -0.292 -0.273 0.4479 0.8905 -0.0806 3 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.0935 0.1363 0.9862 Bcc 0.0029 1.564 0.558 0.522 0.8892 -0.4342 0.1443 Baa -0.0009 -0.483 -0.172 -0.161 0.3172 0.7605 0.5666 4 H(1) Bbb -0.0009 -0.458 -0.163 -0.153 -0.0797 -0.5740 0.8150 Bcc 0.0018 0.941 0.336 0.314 0.9450 -0.3036 -0.1214 Baa -0.0032 -0.427 -0.152 -0.143 0.4635 0.8623 0.2041 5 C(13) Bbb -0.0029 -0.385 -0.137 -0.128 0.1538 -0.3051 0.9398 Bcc 0.0061 0.813 0.290 0.271 0.8727 -0.4042 -0.2740 Baa -0.0022 -1.161 -0.414 -0.387 0.5936 0.2104 0.7767 6 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.1517 0.9186 -0.3648 Bcc 0.0041 2.214 0.790 0.738 0.7903 -0.3344 -0.5134 Baa -0.0160 -2.150 -0.767 -0.717 0.7451 0.6536 -0.1327 7 C(13) Bbb -0.0060 -0.803 -0.286 -0.268 -0.1972 0.4060 0.8923 Bcc 0.0220 2.952 1.053 0.985 -0.6371 0.6387 -0.4314 Baa -0.0096 -5.147 -1.837 -1.717 0.7682 0.6163 0.1735 8 H(1) Bbb -0.0063 -3.341 -1.192 -1.114 -0.1362 -0.1075 0.9848 Bcc 0.0159 8.487 3.029 2.831 -0.6256 0.7802 -0.0014 Baa -0.0036 -1.935 -0.691 -0.646 0.7049 0.4858 -0.5168 9 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.5959 -0.0105 0.8030 Bcc 0.0064 3.425 1.222 1.142 -0.3847 0.8740 0.2969 Baa -0.0084 -1.130 -0.403 -0.377 0.7367 0.5515 -0.3913 10 C(13) Bbb -0.0074 -0.999 -0.357 -0.333 0.6215 -0.3241 0.7133 Bcc 0.0159 2.129 0.760 0.710 -0.2665 0.7687 0.5815 Baa -0.0089 -4.774 -1.704 -1.593 0.0154 0.8861 -0.4633 11 H(1) Bbb -0.0069 -3.686 -1.315 -1.230 0.9622 0.1129 0.2478 Bcc 0.0159 8.461 3.019 2.822 -0.2719 0.4496 0.8508 Baa -0.0147 -1.972 -0.704 -0.658 0.6828 -0.5286 0.5043 12 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 -0.4510 0.2382 0.8602 Bcc 0.0203 2.721 0.971 0.908 0.5748 0.8147 0.0758 Baa -0.0078 -4.179 -1.491 -1.394 0.9335 -0.3445 0.0998 13 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 -0.1695 -0.1784 0.9693 Bcc 0.0132 7.066 2.521 2.357 0.3161 0.9217 0.2249 Baa -0.0036 -1.924 -0.686 -0.642 0.6447 -0.4746 0.5993 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.7559 0.2785 -0.5925 Bcc 0.0063 3.368 1.202 1.123 0.1143 0.8350 0.5383 Baa -0.0056 -2.985 -1.065 -0.996 -0.3576 -0.4783 0.8021 15 H(1) Bbb -0.0054 -2.889 -1.031 -0.964 0.7268 -0.6819 -0.0826 Bcc 0.0110 5.874 2.096 1.959 0.5864 0.5534 0.5914 Baa -0.0044 0.318 0.113 0.106 0.1313 -0.5101 0.8500 16 O(17) Bbb -0.0035 0.254 0.091 0.085 0.0535 0.8599 0.5077 Bcc 0.0079 -0.572 -0.204 -0.191 0.9899 0.0212 -0.1402 Baa -0.0158 1.141 0.407 0.380 -0.1430 0.8337 0.5334 17 O(17) Bbb -0.0140 1.015 0.362 0.339 0.4698 -0.4172 0.7780 Bcc 0.0298 -2.156 -0.769 -0.719 0.8711 0.3618 -0.3320 Baa -0.0102 -5.426 -1.936 -1.810 0.5602 -0.2179 0.7992 18 H(1) Bbb -0.0088 -4.702 -1.678 -1.569 -0.2975 0.8475 0.4396 Bcc 0.0190 10.129 3.614 3.379 0.7731 0.4840 -0.4099 Baa -0.8346 60.389 21.548 20.143 -0.2474 -0.4298 0.8684 19 O(17) Bbb -0.7466 54.021 19.276 18.020 -0.1786 0.9011 0.3951 Bcc 1.5811 -114.410 -40.824 -38.163 0.9523 0.0574 0.2997 Baa -1.5490 112.084 39.994 37.387 -0.2928 -0.0394 0.9554 20 O(17) Bbb -1.5065 109.006 38.896 36.360 -0.0649 0.9977 0.0213 Bcc 3.0554 -221.090 -78.890 -73.748 0.9540 0.0557 0.2947 --------------------------------------------------------------------------------- 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 --- -5.2340 0.0006 0.0008 0.0009 8.9595 12.4506 Low frequencies --- 66.4282 77.4337 143.7664 Diagonal vibrational polarizability: 19.4445640 28.4205396 11.2708092 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 -- 66.4160 77.4256 143.7654 Red. masses -- 4.6159 6.4761 4.4003 Frc consts -- 0.0120 0.0229 0.0536 IR Inten -- 1.9037 3.1795 1.2513 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.04 0.38 -0.05 -0.09 0.01 -0.13 -0.06 0.02 2 6 -0.05 0.08 0.23 0.06 -0.07 -0.06 -0.04 -0.06 -0.01 3 1 -0.14 0.24 0.21 0.17 0.01 -0.06 0.02 -0.03 0.00 4 1 -0.02 0.03 0.26 0.06 -0.17 -0.18 -0.02 -0.14 -0.06 5 6 0.01 -0.02 0.02 0.06 -0.04 -0.02 -0.01 -0.01 0.02 6 1 0.12 -0.13 0.04 -0.06 -0.15 -0.03 -0.09 -0.08 0.01 7 6 -0.01 -0.02 -0.07 0.03 0.12 0.16 -0.03 0.12 0.14 8 1 -0.04 -0.13 -0.07 0.08 0.31 0.16 -0.03 0.34 0.13 9 1 -0.02 0.01 -0.17 -0.04 0.06 0.34 -0.06 0.06 0.35 10 6 0.02 0.08 -0.02 0.05 0.09 0.09 -0.01 0.02 -0.02 11 1 0.06 0.22 0.03 0.13 0.16 0.13 0.08 0.02 0.01 12 6 0.00 0.12 -0.17 0.10 0.03 -0.09 0.05 -0.08 -0.16 13 1 -0.04 -0.01 -0.22 0.04 -0.11 -0.15 -0.13 0.05 -0.16 14 1 -0.01 0.20 -0.28 0.19 0.11 -0.19 0.25 -0.16 0.00 15 1 0.03 0.20 -0.12 0.09 0.02 -0.08 0.09 -0.20 -0.42 16 8 -0.05 0.03 -0.10 0.23 -0.02 -0.15 0.14 0.00 -0.06 17 8 -0.07 -0.09 -0.20 -0.01 -0.07 -0.06 -0.13 -0.02 0.07 18 1 -0.01 0.03 -0.16 0.11 0.00 0.15 -0.04 -0.03 0.26 19 8 0.04 0.00 0.16 -0.06 0.05 0.14 -0.23 0.01 -0.08 20 8 0.10 -0.16 0.16 -0.43 -0.06 0.02 0.25 0.03 0.07 4 5 6 A A A Frequencies -- 170.8717 186.4566 210.4234 Red. masses -- 2.7753 6.2986 1.0923 Frc consts -- 0.0477 0.1290 0.0285 IR Inten -- 0.4907 2.9074 0.4549 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.05 0.16 -0.15 0.00 -0.07 -0.30 -0.08 0.49 2 6 -0.11 -0.05 0.13 -0.08 0.00 -0.05 0.01 0.03 0.00 3 1 -0.30 0.00 0.11 -0.01 -0.02 -0.04 0.31 0.54 0.00 4 1 -0.03 -0.15 0.29 -0.08 -0.04 -0.10 0.02 -0.31 -0.41 5 6 0.06 0.03 -0.06 -0.08 0.06 0.03 -0.01 -0.01 -0.02 6 1 0.18 -0.02 -0.04 -0.12 0.10 0.03 -0.02 -0.01 -0.02 7 6 0.01 0.07 -0.16 -0.07 0.06 0.07 -0.01 -0.02 -0.01 8 1 0.01 -0.02 -0.16 -0.07 0.13 0.07 -0.01 -0.04 -0.01 9 1 0.02 0.09 -0.24 -0.04 0.04 0.15 0.00 -0.01 -0.04 10 6 -0.06 0.04 -0.06 -0.08 -0.02 0.03 -0.01 -0.01 0.00 11 1 -0.21 0.05 -0.09 -0.07 0.01 0.04 -0.01 -0.02 -0.01 12 6 0.02 -0.08 0.14 -0.02 -0.12 -0.04 -0.02 0.01 0.00 13 1 0.30 -0.23 0.16 -0.05 -0.14 -0.06 -0.04 0.04 0.00 14 1 -0.05 0.01 -0.01 0.10 -0.11 -0.03 -0.03 -0.01 0.02 15 1 -0.14 -0.11 0.43 -0.04 -0.21 -0.10 -0.01 0.01 -0.02 16 8 0.15 0.01 -0.06 -0.04 0.06 0.05 0.01 -0.01 0.00 17 8 0.02 0.04 0.05 0.45 0.12 -0.17 0.01 0.03 0.04 18 1 0.05 0.00 0.14 0.32 0.22 -0.49 0.00 0.00 0.04 19 8 -0.07 0.01 -0.02 -0.17 -0.05 0.04 0.01 -0.01 -0.01 20 8 -0.01 -0.04 0.00 0.02 -0.11 0.09 0.00 -0.01 -0.01 7 8 9 A A A Frequencies -- 228.2960 279.9971 308.5321 Red. masses -- 1.1745 3.0713 3.7104 Frc consts -- 0.0361 0.1419 0.2081 IR Inten -- 0.2670 5.0640 2.7094 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.02 0.15 0.09 -0.07 0.48 0.11 0.02 2 6 -0.01 0.00 0.02 -0.02 0.07 0.03 0.24 0.12 0.01 3 1 -0.09 -0.04 0.02 -0.14 -0.04 0.03 0.28 0.12 0.02 4 1 0.00 0.03 0.10 -0.05 0.23 0.16 0.13 0.37 -0.05 5 6 0.01 0.01 -0.02 -0.05 0.00 0.00 0.09 -0.04 0.03 6 1 0.04 0.00 -0.02 -0.12 -0.11 -0.01 0.12 -0.02 0.03 7 6 0.01 0.00 -0.03 -0.04 -0.01 0.13 0.00 -0.01 -0.06 8 1 0.02 -0.04 -0.03 -0.04 0.19 0.13 -0.01 -0.13 -0.07 9 1 0.03 0.00 -0.06 0.01 -0.07 0.32 -0.02 0.02 -0.17 10 6 -0.01 -0.01 -0.01 -0.02 -0.11 0.01 -0.07 0.02 -0.02 11 1 -0.02 -0.01 -0.01 0.04 -0.19 0.00 -0.11 0.03 -0.03 12 6 -0.04 0.03 0.03 -0.17 0.08 -0.01 -0.14 0.10 0.02 13 1 -0.32 0.53 0.12 -0.14 -0.09 -0.06 -0.10 0.10 0.03 14 1 0.10 -0.27 0.50 -0.42 0.18 -0.23 -0.31 0.10 -0.02 15 1 0.09 -0.12 -0.46 -0.09 0.35 0.19 -0.10 0.23 0.12 16 8 0.04 0.01 -0.02 0.12 0.02 -0.11 0.07 -0.06 0.05 17 8 0.01 0.02 0.01 0.02 0.13 0.05 0.06 -0.13 0.01 18 1 0.02 0.01 0.03 0.01 0.00 0.12 0.09 -0.05 0.02 19 8 0.01 -0.01 0.02 0.09 -0.09 -0.04 -0.24 0.01 -0.05 20 8 -0.03 -0.05 0.00 0.04 -0.11 -0.06 -0.01 -0.01 0.02 10 11 12 A A A Frequencies -- 321.4517 379.7522 437.9482 Red. masses -- 4.1061 2.8710 3.5474 Frc consts -- 0.2500 0.2439 0.4009 IR Inten -- 6.8954 3.0330 7.2061 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.08 -0.08 0.31 0.07 0.13 -0.14 -0.11 0.08 2 6 -0.01 -0.10 -0.05 0.01 0.11 0.02 -0.01 -0.11 0.04 3 1 0.18 -0.12 -0.03 -0.12 0.21 0.00 -0.19 -0.06 0.02 4 1 0.02 -0.29 -0.21 -0.07 0.36 0.08 0.10 -0.28 0.20 5 6 0.02 0.07 0.10 -0.08 -0.14 -0.11 0.10 -0.05 -0.12 6 1 0.00 0.13 0.09 -0.08 -0.18 -0.11 0.15 -0.05 -0.11 7 6 0.00 0.14 0.06 -0.06 0.03 0.03 0.16 -0.06 0.03 8 1 -0.08 0.30 0.05 -0.02 0.34 0.03 0.32 0.05 0.05 9 1 -0.01 0.09 0.22 -0.23 -0.05 0.31 0.05 -0.09 0.12 10 6 0.06 0.07 -0.09 0.03 0.10 -0.05 0.14 -0.05 0.08 11 1 0.05 -0.02 -0.12 0.04 0.10 -0.05 0.18 -0.05 0.08 12 6 0.03 0.13 0.14 0.12 0.01 0.06 0.04 0.14 0.02 13 1 0.20 0.25 0.21 0.25 0.08 0.11 -0.02 0.17 0.02 14 1 -0.15 0.07 0.19 0.20 -0.04 0.15 -0.22 0.13 -0.03 15 1 -0.01 0.17 0.26 0.01 -0.15 0.07 0.18 0.40 0.09 16 8 -0.04 0.08 0.10 -0.11 -0.16 -0.05 -0.14 -0.02 -0.04 17 8 -0.06 -0.11 -0.07 0.04 0.04 0.07 0.01 0.15 0.00 18 1 0.00 0.06 -0.05 0.08 0.11 0.09 -0.19 -0.13 -0.20 19 8 -0.01 0.03 -0.08 0.00 0.07 -0.01 -0.18 -0.05 -0.04 20 8 0.04 -0.27 -0.10 0.01 -0.08 -0.02 -0.02 0.02 0.02 13 14 15 A A A Frequencies -- 477.1800 510.9984 545.0591 Red. masses -- 1.6253 1.4031 2.8916 Frc consts -- 0.2180 0.2159 0.5061 IR Inten -- 42.9696 116.4782 5.3723 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.07 -0.06 0.02 0.05 0.12 -0.13 -0.01 2 6 -0.01 0.00 0.00 -0.04 0.03 -0.01 0.19 -0.16 0.08 3 1 0.06 -0.08 0.01 -0.15 0.10 -0.03 0.33 -0.25 0.10 4 1 -0.04 0.04 -0.06 0.00 -0.02 0.07 0.18 -0.20 -0.02 5 6 -0.07 -0.02 0.08 0.03 0.03 -0.08 0.09 -0.09 0.07 6 1 -0.14 -0.08 0.07 0.07 0.11 -0.07 0.19 -0.18 0.08 7 6 -0.03 -0.11 0.03 0.06 0.04 -0.02 -0.03 0.02 -0.03 8 1 -0.10 -0.49 0.02 0.15 0.22 0.00 -0.10 0.23 -0.04 9 1 0.01 0.00 -0.35 0.05 -0.02 0.17 -0.11 -0.04 0.18 10 6 0.06 0.02 0.04 0.00 -0.04 0.01 -0.09 0.02 -0.07 11 1 0.14 -0.01 0.05 -0.02 -0.03 0.01 -0.16 0.06 -0.07 12 6 0.07 0.04 0.03 -0.04 -0.01 -0.01 -0.09 -0.07 -0.02 13 1 0.10 0.04 0.04 -0.09 -0.01 -0.03 -0.04 -0.06 0.00 14 1 0.05 0.03 0.03 -0.09 0.00 -0.04 -0.01 -0.07 0.01 15 1 0.06 0.04 0.06 0.02 0.07 -0.02 -0.15 -0.17 -0.02 16 8 0.03 0.02 -0.05 -0.03 -0.02 0.05 -0.09 0.03 -0.04 17 8 -0.01 0.05 -0.02 -0.01 -0.08 -0.01 -0.04 0.15 -0.04 18 1 0.31 0.52 0.32 0.43 0.66 0.39 0.17 0.46 0.19 19 8 -0.06 0.01 -0.04 0.01 -0.04 0.01 0.04 0.03 0.03 20 8 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 629.0775 796.1300 852.7989 Red. masses -- 2.8732 5.1433 2.5842 Frc consts -- 0.6699 1.9207 1.1073 IR Inten -- 1.4560 6.6613 1.4238 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.05 -0.14 0.02 0.03 -0.16 0.12 -0.26 2 6 0.02 -0.01 0.01 -0.03 0.03 -0.04 -0.05 0.04 0.03 3 1 -0.11 0.04 -0.01 -0.23 0.08 -0.06 0.29 -0.21 0.08 4 1 0.06 -0.06 0.11 0.07 -0.11 0.14 -0.13 0.04 -0.25 5 6 0.05 0.00 -0.07 0.04 0.02 -0.03 -0.03 0.04 0.10 6 1 0.04 0.03 -0.07 -0.06 0.14 -0.04 0.07 -0.28 0.11 7 6 0.06 0.02 0.05 0.06 -0.25 0.07 0.11 0.18 0.00 8 1 0.31 -0.28 0.09 0.02 0.00 0.07 0.03 -0.14 -0.02 9 1 -0.04 0.11 -0.25 0.14 -0.33 0.31 0.30 0.26 -0.28 10 6 -0.08 0.09 0.24 0.07 -0.14 -0.17 0.07 -0.08 -0.04 11 1 -0.08 -0.18 0.16 0.21 -0.10 -0.12 0.02 -0.11 -0.06 12 6 -0.08 -0.05 0.01 -0.09 -0.10 -0.04 -0.03 -0.08 -0.01 13 1 -0.39 -0.34 -0.15 0.13 0.04 0.06 -0.16 0.02 -0.01 14 1 0.30 0.13 -0.15 -0.31 -0.23 0.07 -0.32 -0.11 -0.03 15 1 -0.03 -0.14 -0.22 -0.18 -0.12 0.11 0.12 0.18 0.00 16 8 -0.03 -0.02 0.00 0.04 0.05 0.03 -0.09 -0.12 -0.11 17 8 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.01 0.05 18 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.03 -0.01 0.04 19 8 0.02 0.15 -0.07 -0.05 0.38 0.06 0.00 0.08 0.02 20 8 0.04 -0.11 -0.10 -0.01 -0.05 0.04 -0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 905.0815 915.2623 963.6129 Red. masses -- 1.5292 1.9041 1.9466 Frc consts -- 0.7381 0.9398 1.0650 IR Inten -- 1.1909 12.0619 2.2853 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.10 0.20 0.49 -0.22 0.32 -0.19 0.02 0.03 2 6 0.06 -0.04 -0.02 0.00 -0.11 -0.01 0.12 0.01 0.00 3 1 -0.26 0.15 -0.06 -0.04 0.24 -0.04 -0.19 -0.05 -0.02 4 1 0.16 -0.09 0.26 -0.16 0.29 -0.02 0.34 -0.33 0.32 5 6 0.01 0.02 -0.05 -0.07 -0.08 -0.03 0.01 0.10 -0.03 6 1 -0.26 0.07 -0.09 -0.16 0.08 -0.04 -0.18 0.12 -0.07 7 6 0.00 0.09 0.12 -0.02 0.10 -0.05 -0.14 0.02 0.00 8 1 -0.03 -0.33 0.11 -0.04 -0.02 -0.05 -0.35 -0.03 -0.03 9 1 0.05 0.21 -0.32 0.01 0.12 -0.13 -0.12 0.03 -0.05 10 6 0.01 0.05 -0.05 0.05 -0.09 0.00 -0.02 -0.10 -0.01 11 1 0.25 0.10 0.03 -0.05 -0.17 -0.04 -0.16 -0.21 -0.08 12 6 -0.06 -0.04 -0.06 0.05 -0.04 0.02 0.10 0.02 0.05 13 1 0.24 0.17 0.08 -0.23 -0.02 -0.04 -0.19 -0.06 -0.05 14 1 -0.23 -0.19 0.12 -0.18 -0.01 -0.09 0.05 0.11 -0.11 15 1 -0.21 -0.12 0.16 0.29 0.28 -0.07 0.32 0.24 -0.11 16 8 -0.03 -0.01 0.00 0.04 0.04 0.08 -0.04 0.00 -0.06 17 8 0.00 -0.01 0.00 -0.03 0.04 -0.05 0.03 -0.05 0.05 18 1 0.00 0.01 -0.01 -0.03 0.02 -0.03 0.04 0.01 0.02 19 8 0.02 -0.04 0.00 0.00 0.06 0.01 0.00 0.03 0.01 20 8 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 1024.9986 1039.7648 1081.6952 Red. masses -- 1.9159 3.8309 2.0908 Frc consts -- 1.1859 2.4402 1.4414 IR Inten -- 1.0402 1.1897 1.5271 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.16 0.20 0.21 -0.06 0.00 -0.15 0.01 0.08 2 6 0.01 -0.09 0.01 -0.02 -0.06 0.04 -0.02 0.04 -0.10 3 1 0.02 0.10 0.00 0.24 -0.05 0.06 -0.39 0.17 -0.15 4 1 -0.06 0.12 0.03 -0.14 0.12 -0.17 0.08 -0.05 0.17 5 6 -0.08 0.05 0.02 -0.01 -0.04 -0.06 0.04 -0.12 0.12 6 1 -0.27 0.07 -0.01 0.18 -0.03 -0.04 -0.23 -0.17 0.08 7 6 0.11 -0.02 0.01 -0.07 -0.02 -0.06 0.10 -0.02 0.00 8 1 0.06 0.00 0.01 0.15 0.09 -0.02 -0.31 0.04 -0.05 9 1 0.52 -0.03 0.06 -0.39 -0.05 0.05 0.00 -0.03 0.04 10 6 -0.06 -0.04 -0.07 0.06 0.05 0.10 0.06 0.13 -0.05 11 1 -0.19 -0.06 -0.11 0.25 0.12 0.17 -0.31 0.25 -0.11 12 6 -0.01 0.10 0.02 0.00 -0.09 -0.04 -0.04 -0.07 0.07 13 1 0.08 -0.14 -0.04 0.02 0.18 0.05 -0.42 -0.16 -0.05 14 1 0.43 0.20 -0.02 -0.40 -0.23 0.06 -0.10 0.04 -0.12 15 1 -0.17 -0.22 -0.09 0.06 0.14 0.13 0.16 0.11 -0.12 16 8 -0.05 0.06 -0.08 -0.07 0.26 -0.14 -0.02 0.06 -0.03 17 8 0.04 -0.06 0.07 0.08 -0.15 0.17 0.01 -0.01 0.03 18 1 0.03 0.03 0.01 0.05 0.06 -0.06 0.00 0.01 -0.02 19 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 0.00 20 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1104.1587 1144.5610 1185.5342 Red. masses -- 2.3657 2.1122 2.2408 Frc consts -- 1.6993 1.6303 1.8556 IR Inten -- 27.3975 7.8158 25.5104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.06 -0.10 0.02 0.00 0.00 0.25 -0.16 0.22 2 6 -0.08 0.04 -0.05 0.02 -0.01 0.02 -0.06 -0.07 -0.10 3 1 -0.07 0.08 -0.06 0.05 -0.04 0.03 -0.18 0.39 -0.14 4 1 -0.13 0.11 -0.14 0.02 -0.02 0.01 -0.16 0.31 0.06 5 6 0.18 -0.14 -0.03 -0.03 0.03 -0.02 0.16 0.13 0.14 6 1 0.37 -0.36 0.00 -0.02 0.10 -0.02 0.37 0.13 0.16 7 6 -0.05 0.07 0.10 -0.05 0.03 -0.06 -0.06 -0.01 -0.03 8 1 -0.09 -0.28 0.09 -0.21 0.12 -0.09 -0.38 0.06 -0.07 9 1 -0.17 0.16 -0.23 -0.22 0.03 -0.03 0.01 -0.05 0.11 10 6 -0.04 -0.10 -0.09 0.24 0.00 -0.01 0.01 -0.04 0.08 11 1 0.03 -0.37 -0.15 0.50 -0.12 0.01 0.09 0.09 0.15 12 6 0.01 0.08 0.02 -0.15 0.02 0.08 0.00 0.01 -0.03 13 1 0.10 -0.10 -0.02 -0.20 -0.38 -0.06 0.10 0.05 0.01 14 1 0.31 0.15 -0.02 0.30 0.14 -0.01 -0.01 -0.05 0.06 15 1 -0.08 -0.14 -0.08 -0.27 -0.34 -0.14 -0.06 -0.02 0.07 16 8 -0.03 0.09 0.01 0.01 -0.01 0.00 -0.04 -0.08 -0.07 17 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.02 0.06 -0.01 -0.01 -0.01 -0.01 0.03 -0.05 0.09 19 8 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.02 20 8 -0.01 0.01 0.04 -0.01 0.01 0.03 0.01 -0.01 -0.04 28 29 30 A A A Frequencies -- 1198.1952 1228.1096 1283.0079 Red. masses -- 2.5342 3.2976 1.5215 Frc consts -- 2.1436 2.9304 1.4757 IR Inten -- 13.1210 14.5700 3.7834 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.04 -0.06 0.00 -0.05 0.11 -0.04 -0.04 0.10 2 6 -0.06 -0.06 0.07 0.01 -0.01 -0.05 0.02 -0.01 -0.04 3 1 0.34 0.00 0.10 -0.12 0.10 -0.06 -0.08 0.05 -0.04 4 1 -0.23 0.18 -0.21 0.03 0.05 0.11 0.04 0.03 0.11 5 6 0.08 0.14 -0.12 -0.02 0.03 0.10 -0.04 0.01 0.09 6 1 0.19 0.22 -0.11 0.08 0.18 0.12 0.20 0.26 0.12 7 6 -0.03 -0.09 0.16 0.02 -0.02 -0.03 0.00 0.00 0.01 8 1 -0.12 -0.19 0.14 0.39 0.11 0.01 0.71 -0.05 0.11 9 1 -0.02 -0.03 -0.05 -0.26 -0.03 0.01 -0.44 0.03 -0.08 10 6 0.01 0.13 -0.14 -0.04 0.09 0.00 -0.02 -0.01 -0.10 11 1 -0.14 0.13 -0.18 0.10 -0.64 -0.21 0.15 -0.04 -0.07 12 6 0.01 -0.06 0.08 0.02 -0.02 -0.02 0.00 0.00 0.04 13 1 -0.38 -0.11 -0.03 0.02 0.10 0.01 -0.07 -0.06 0.00 14 1 -0.12 0.08 -0.16 -0.10 -0.04 -0.01 0.02 0.09 -0.09 15 1 0.23 0.13 -0.13 0.03 0.04 0.04 0.08 0.00 -0.11 16 8 -0.01 -0.04 0.00 -0.01 -0.02 -0.04 0.00 -0.01 -0.03 17 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.03 0.02 -0.04 0.06 0.01 -0.03 0.04 19 8 0.01 -0.03 -0.02 0.08 0.01 -0.23 -0.02 -0.02 0.10 20 8 -0.01 0.01 0.03 -0.08 -0.02 0.26 0.02 0.02 -0.07 31 32 33 A A A Frequencies -- 1306.4428 1359.0046 1393.0873 Red. masses -- 1.2028 1.3502 1.2555 Frc consts -- 1.2095 1.4693 1.4356 IR Inten -- 0.0728 4.0599 9.5431 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.09 -0.08 0.07 -0.15 -0.02 0.01 0.05 2 6 0.02 0.01 -0.04 -0.01 0.01 0.04 0.01 0.03 -0.01 3 1 -0.08 0.01 -0.05 -0.03 0.01 0.03 -0.05 -0.12 0.00 4 1 0.10 -0.08 0.11 -0.09 0.04 -0.17 0.04 -0.09 -0.03 5 6 -0.05 0.01 -0.01 0.09 -0.09 0.03 -0.04 -0.10 0.00 6 1 0.41 -0.38 0.06 -0.37 0.56 -0.06 0.47 0.65 0.06 7 6 -0.07 0.00 -0.01 -0.01 0.02 -0.03 -0.05 0.02 0.03 8 1 0.13 0.01 0.02 -0.02 -0.02 -0.03 -0.06 -0.09 0.03 9 1 0.57 -0.03 0.06 0.20 -0.01 0.07 0.37 0.02 0.03 10 6 -0.04 0.03 -0.03 -0.08 -0.01 -0.02 0.06 0.02 0.02 11 1 0.44 0.13 0.12 0.53 0.16 0.17 -0.30 -0.09 -0.09 12 6 0.01 -0.03 0.05 0.00 -0.02 0.04 0.00 0.01 -0.02 13 1 -0.13 -0.03 0.01 -0.03 0.02 0.04 -0.03 -0.04 -0.04 14 1 0.00 0.06 -0.08 0.08 0.09 -0.09 -0.05 -0.08 0.09 15 1 0.12 0.08 -0.05 0.13 0.10 -0.06 -0.09 -0.05 0.08 16 8 0.00 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.03 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.01 0.01 -0.04 0.02 -0.04 0.06 -0.01 0.03 -0.04 19 8 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1399.9367 1418.4048 1420.3477 Red. masses -- 1.3848 1.3356 1.2858 Frc consts -- 1.5990 1.5831 1.5283 IR Inten -- 11.0889 16.0332 23.8993 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.07 0.37 -0.04 0.24 -0.28 0.04 -0.21 2 6 0.00 0.01 -0.01 -0.09 0.06 -0.04 0.07 -0.05 0.04 3 1 0.02 -0.06 0.00 0.33 -0.25 0.03 -0.27 0.22 -0.02 4 1 0.04 -0.03 0.05 0.13 -0.31 0.20 -0.11 0.25 -0.17 5 6 -0.04 0.00 0.00 0.05 -0.01 0.02 -0.03 0.01 -0.01 6 1 0.22 0.08 0.04 -0.16 0.01 -0.01 0.13 0.00 0.01 7 6 0.02 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.01 8 1 0.03 -0.11 0.03 0.09 0.01 0.00 -0.06 -0.01 0.00 9 1 -0.24 0.04 -0.03 0.09 -0.01 0.02 0.02 -0.01 0.02 10 6 0.02 -0.10 -0.01 0.03 0.03 0.01 0.03 0.03 0.00 11 1 -0.19 0.77 0.22 -0.06 -0.17 -0.08 -0.07 -0.15 -0.08 12 6 -0.05 0.00 0.02 -0.08 -0.06 -0.01 -0.09 -0.07 -0.01 13 1 0.18 -0.02 0.06 0.24 0.23 0.15 0.27 0.28 0.17 14 1 0.21 0.06 -0.01 0.34 0.09 -0.11 0.40 0.11 -0.14 15 1 0.11 0.13 -0.10 0.14 0.28 0.00 0.17 0.32 0.00 16 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.04 -0.10 0.12 0.02 -0.04 0.06 -0.06 0.16 -0.20 19 8 0.03 0.02 -0.09 -0.01 -0.01 0.02 -0.01 0.00 0.02 20 8 -0.02 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1422.7897 1440.8205 1465.3347 Red. masses -- 1.5204 1.1448 1.0820 Frc consts -- 1.8134 1.4003 1.3688 IR Inten -- 8.6883 28.1026 5.1340 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.04 0.19 -0.09 0.01 -0.02 -0.06 -0.02 0.09 2 6 -0.01 0.03 -0.02 0.03 -0.01 0.01 0.01 0.00 0.00 3 1 0.07 -0.19 0.01 -0.10 0.00 0.00 -0.04 -0.10 0.00 4 1 0.07 -0.12 0.06 -0.02 0.05 -0.07 -0.03 0.07 -0.05 5 6 -0.09 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 -0.01 0.00 6 1 0.35 0.15 0.04 0.09 -0.03 0.00 -0.01 0.05 0.00 7 6 0.16 0.00 0.02 0.02 0.00 0.00 -0.01 -0.06 0.05 8 1 -0.59 0.03 -0.08 -0.11 -0.01 -0.01 0.00 0.69 0.03 9 1 -0.33 0.02 -0.04 0.02 -0.01 0.02 0.09 0.15 -0.65 10 6 -0.10 0.01 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.01 11 1 0.38 -0.16 0.06 0.03 -0.16 -0.04 0.00 0.03 0.02 12 6 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 13 1 -0.02 0.12 0.04 0.01 0.07 0.02 0.07 -0.07 -0.01 14 1 0.03 0.07 -0.10 0.05 0.01 -0.03 0.01 -0.04 0.06 15 1 0.03 0.02 0.01 0.00 0.04 0.04 0.05 0.06 -0.04 16 8 0.01 0.00 0.00 -0.04 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.01 0.03 0.01 -0.05 0.00 0.00 0.00 18 1 -0.04 0.11 -0.14 0.22 -0.59 0.71 0.01 -0.01 0.02 19 8 0.00 0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.7781 1493.5082 1506.4232 Red. masses -- 1.0493 1.0468 1.0518 Frc consts -- 1.3758 1.3757 1.4063 IR Inten -- 3.9499 10.1153 6.9622 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 -0.11 0.51 -0.13 -0.03 0.13 -0.11 0.03 -0.13 2 6 0.03 0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.01 3 1 0.07 -0.47 0.02 0.06 -0.11 0.01 0.26 0.19 0.01 4 1 -0.14 0.45 0.04 -0.03 0.14 0.05 0.04 0.08 0.29 5 6 0.03 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 6 1 -0.09 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 0.04 0.00 7 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 8 1 0.01 -0.09 0.00 0.00 -0.08 0.00 0.03 0.09 0.01 9 1 0.04 -0.02 0.08 -0.04 -0.02 0.07 0.00 0.03 -0.10 10 6 0.01 0.00 0.01 -0.02 0.02 -0.03 0.01 -0.03 -0.01 11 1 -0.03 0.00 0.00 0.10 -0.02 -0.01 0.00 0.09 0.02 12 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.03 -0.02 -0.02 13 1 -0.02 0.14 0.05 -0.10 -0.39 -0.17 -0.47 0.35 -0.01 14 1 -0.06 0.10 -0.16 0.29 -0.31 0.51 0.26 0.10 -0.11 15 1 -0.05 -0.12 -0.03 0.10 0.41 0.29 -0.23 -0.04 0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -- 1508.0603 3046.9601 3056.3904 Red. masses -- 1.0554 1.0844 1.0530 Frc consts -- 1.4142 5.9315 5.7958 IR Inten -- 0.9105 17.0233 1.5406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.04 -0.17 -0.01 -0.03 -0.01 -0.02 -0.31 -0.09 2 6 -0.02 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.02 3 1 0.49 0.28 0.01 0.01 -0.01 -0.09 -0.04 0.03 0.36 4 1 0.06 0.21 0.53 0.03 0.01 -0.01 0.22 0.09 -0.07 5 6 -0.01 -0.03 -0.01 0.01 0.00 -0.08 0.00 0.00 0.01 6 1 0.04 0.07 -0.01 -0.14 0.02 0.96 0.02 0.00 -0.11 7 6 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 0.03 8 1 -0.08 0.01 -0.01 0.02 0.00 -0.21 0.07 -0.01 -0.53 9 1 0.06 0.00 0.00 0.00 0.02 0.01 0.00 0.58 0.18 10 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.06 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.05 12 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.27 -0.16 0.02 0.00 0.00 0.01 -0.02 -0.02 0.08 14 1 -0.16 -0.03 0.03 0.00 -0.01 -0.01 0.02 -0.09 -0.07 15 1 0.12 -0.01 -0.29 -0.01 0.01 0.00 -0.07 0.05 -0.03 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.3334 3064.3528 3099.0875 Red. masses -- 1.0420 1.0371 1.0922 Frc consts -- 5.7499 5.7377 6.1804 IR Inten -- 20.3850 13.6833 3.1823 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.46 -0.13 0.00 0.07 0.02 0.00 0.04 0.01 2 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 -0.06 0.04 0.54 0.01 -0.01 -0.08 -0.01 0.00 0.06 4 1 0.37 0.15 -0.11 -0.06 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.00 0.11 0.01 0.00 -0.03 0.01 0.00 -0.08 7 6 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 0.04 0.05 8 1 -0.04 0.01 0.32 0.03 0.00 -0.20 0.06 0.00 -0.42 9 1 0.00 -0.34 -0.11 0.00 0.18 0.06 -0.01 -0.45 -0.13 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 11 1 0.01 0.01 -0.03 0.00 0.00 0.00 -0.16 -0.22 0.70 12 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.01 13 1 0.03 0.04 -0.13 0.11 0.15 -0.50 0.02 0.03 -0.09 14 1 -0.02 0.13 0.09 -0.09 0.45 0.32 0.01 -0.02 -0.01 15 1 0.11 -0.07 0.05 0.43 -0.29 0.20 -0.05 0.03 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3109.3143 3134.5029 3143.8660 Red. masses -- 1.0965 1.1017 1.1025 Frc consts -- 6.2458 6.3778 6.4201 IR Inten -- 9.5537 20.5250 14.9585 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 -0.02 0.04 0.67 0.16 0.00 0.02 0.00 2 6 0.00 0.01 0.01 0.01 -0.05 -0.07 0.00 0.00 0.00 3 1 0.01 -0.01 -0.08 -0.07 0.04 0.68 0.00 0.00 0.03 4 1 0.01 0.01 0.00 -0.11 -0.06 0.02 -0.02 -0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 0.00 0.10 -0.01 0.00 0.11 0.00 0.00 0.01 7 6 0.01 -0.04 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.07 0.00 0.57 -0.01 0.00 0.07 0.00 0.00 0.04 9 1 0.00 0.46 0.13 0.00 0.08 0.02 0.00 0.06 0.02 10 6 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 -0.18 0.58 0.00 0.00 0.01 -0.01 -0.01 0.05 12 6 0.00 0.00 0.02 0.00 0.00 0.00 0.05 -0.07 -0.03 13 1 0.03 0.04 -0.14 0.00 0.01 -0.02 -0.02 -0.06 0.14 14 1 0.02 -0.07 -0.05 0.00 -0.03 -0.02 -0.10 0.61 0.43 15 1 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.49 0.31 -0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.2757 3151.5478 3780.6647 Red. masses -- 1.1029 1.1030 1.0677 Frc consts -- 6.4529 6.4546 8.9920 IR Inten -- 14.0055 14.6416 89.3112 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.38 0.11 -0.01 -0.15 -0.04 0.00 0.00 0.00 2 6 -0.06 -0.05 0.03 0.03 0.02 -0.01 0.00 0.00 0.00 3 1 0.01 -0.03 -0.23 -0.01 0.01 0.10 0.00 0.00 0.00 4 1 0.72 0.28 -0.21 -0.30 -0.11 0.08 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 -0.03 0.00 0.00 0.02 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 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.02 -0.02 0.06 -0.04 -0.05 0.16 0.00 0.00 0.00 12 6 -0.01 0.01 -0.03 -0.02 0.02 -0.08 0.00 0.00 0.00 13 1 -0.07 -0.09 0.28 -0.16 -0.21 0.68 0.00 0.00 0.00 14 1 -0.02 0.09 0.06 -0.04 0.19 0.12 0.00 0.00 0.00 15 1 0.15 -0.10 0.06 0.37 -0.24 0.16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 -0.27 -0.43 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 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 798.770531580.388601948.77948 X 0.99967 -0.00445 0.02549 Y 0.00467 0.99995 -0.00857 Z -0.02546 0.00869 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10843 0.05481 0.04445 Rotational constants (GHZ): 2.25940 1.14196 0.92609 Zero-point vibrational energy 437359.5 (Joules/Mol) 104.53142 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.56 111.40 206.85 245.85 268.27 (Kelvin) 302.75 328.47 402.85 443.91 462.50 546.38 630.11 686.55 735.21 784.22 905.10 1145.45 1226.99 1302.21 1316.86 1386.42 1474.74 1495.99 1556.32 1588.64 1646.77 1705.72 1723.93 1766.97 1845.96 1879.68 1955.30 2004.34 2014.19 2040.77 2043.56 2047.07 2073.02 2108.29 2146.33 2148.82 2167.40 2169.76 4383.89 4397.46 4403.13 4408.91 4458.89 4473.60 4509.84 4523.32 4533.98 4534.37 5439.53 Zero-point correction= 0.166581 (Hartree/Particle) Thermal correction to Energy= 0.177125 Thermal correction to Enthalpy= 0.178069 Thermal correction to Gibbs Free Energy= 0.130217 Sum of electronic and zero-point Energies= -497.698568 Sum of electronic and thermal Energies= -497.688024 Sum of electronic and thermal Enthalpies= -497.687080 Sum of electronic and thermal Free Energies= -497.734932 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.147 37.852 100.713 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.288 Vibrational 109.370 31.890 29.433 Vibration 1 0.598 1.970 4.257 Vibration 2 0.599 1.964 3.955 Vibration 3 0.616 1.909 2.753 Vibration 4 0.626 1.878 2.426 Vibration 5 0.632 1.858 2.263 Vibration 6 0.643 1.825 2.040 Vibration 7 0.651 1.798 1.892 Vibration 8 0.680 1.711 1.534 Vibration 9 0.698 1.657 1.370 Vibration 10 0.707 1.632 1.303 Vibration 11 0.750 1.513 1.040 Vibration 12 0.798 1.387 0.833 Vibration 13 0.834 1.301 0.718 Vibration 14 0.866 1.226 0.631 Vibration 15 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.127180D-59 -59.895580 -137.914669 Total V=0 0.532593D+17 16.726395 38.513949 Vib (Bot) 0.183568D-73 -73.736204 -169.783883 Vib (Bot) 1 0.310679D+01 0.492312 1.133590 Vib (Bot) 2 0.266093D+01 0.425034 0.978678 Vib (Bot) 3 0.141290D+01 0.150112 0.345647 Vib (Bot) 4 0.117906D+01 0.071537 0.164720 Vib (Bot) 5 0.107476D+01 0.031311 0.072097 Vib (Bot) 6 0.943728D+00 -0.025153 -0.057917 Vib (Bot) 7 0.863374D+00 -0.063801 -0.146908 Vib (Bot) 8 0.686658D+00 -0.163260 -0.375920 Vib (Bot) 9 0.613400D+00 -0.212256 -0.488737 Vib (Bot) 10 0.584284D+00 -0.233376 -0.537368 Vib (Bot) 11 0.476197D+00 -0.322213 -0.741923 Vib (Bot) 12 0.395373D+00 -0.402992 -0.927924 Vib (Bot) 13 0.351336D+00 -0.454277 -1.046012 Vib (Bot) 14 0.318479D+00 -0.496920 -1.144200 Vib (Bot) 15 0.289282D+00 -0.538678 -1.240353 Vib (V=0) 0.768726D+03 2.885772 6.644735 Vib (V=0) 1 0.364677D+01 0.561908 1.293841 Vib (V=0) 2 0.320750D+01 0.506167 1.165493 Vib (V=0) 3 0.199876D+01 0.300762 0.692529 Vib (V=0) 4 0.178070D+01 0.250591 0.577006 Vib (V=0) 5 0.168537D+01 0.226696 0.521987 Vib (V=0) 6 0.156800D+01 0.195346 0.449801 Vib (V=0) 7 0.149770D+01 0.175426 0.403934 Vib (V=0) 8 0.134941D+01 0.130144 0.299668 Vib (V=0) 9 0.129137D+01 0.111049 0.255701 Vib (V=0) 10 0.126902D+01 0.103468 0.238243 Vib (V=0) 11 0.119048D+01 0.075722 0.174357 Vib (V=0) 12 0.113743D+01 0.055926 0.128774 Vib (V=0) 13 0.111109D+01 0.045751 0.105346 Vib (V=0) 14 0.109281D+01 0.038546 0.088756 Vib (V=0) 15 0.107765D+01 0.032479 0.074786 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.561462D+06 5.749321 13.238300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001099 0.000002828 0.000000836 2 6 -0.000001012 -0.000000336 0.000001733 3 1 0.000000665 0.000000828 0.000001531 4 1 -0.000002473 0.000002020 -0.000000156 5 6 0.000000622 0.000004805 -0.000003447 6 1 0.000000493 -0.000001490 -0.000000643 7 6 0.000001873 -0.000001305 0.000003941 8 1 0.000000171 0.000000042 0.000002705 9 1 -0.000001349 0.000001896 -0.000000302 10 6 -0.000012741 0.000033463 0.000008902 11 1 0.000002172 -0.000003780 -0.000004275 12 6 0.000000970 -0.000009387 0.000004298 13 1 -0.000001091 -0.000003050 -0.000001940 14 1 0.000001306 -0.000000392 -0.000001527 15 1 0.000002100 -0.000001943 0.000001551 16 8 0.000001555 -0.000006249 0.000005674 17 8 -0.000008326 0.000007347 -0.000003291 18 1 0.000003885 0.000002482 -0.000003328 19 8 0.000009770 -0.000025080 -0.000015933 20 8 0.000000309 -0.000002699 0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033463 RMS 0.000006921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030413 RMS 0.000004430 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00198 0.00231 0.00288 0.00490 0.00783 Eigenvalues --- 0.01562 0.02942 0.03345 0.03730 0.03784 Eigenvalues --- 0.04143 0.04425 0.04500 0.04526 0.04539 Eigenvalues --- 0.05673 0.06106 0.06597 0.07171 0.07818 Eigenvalues --- 0.11181 0.12442 0.12499 0.13470 0.13882 Eigenvalues --- 0.14367 0.14747 0.17013 0.18578 0.18908 Eigenvalues --- 0.20220 0.20646 0.24292 0.25616 0.28407 Eigenvalues --- 0.28951 0.30347 0.31810 0.32641 0.33506 Eigenvalues --- 0.33643 0.34026 0.34143 0.34349 0.34394 Eigenvalues --- 0.34412 0.34532 0.34998 0.35022 0.36027 Eigenvalues --- 0.41173 0.51168 0.51387 0.53738 Angle between quadratic step and forces= 75.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016646 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R2 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.86959 0.00000 0.00000 0.00000 0.00000 2.86959 R5 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R6 2.88883 0.00000 0.00000 -0.00001 -0.00001 2.88882 R7 2.68864 0.00000 0.00000 0.00000 0.00000 2.68863 R8 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R9 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R10 2.87200 0.00000 0.00000 0.00002 0.00002 2.87202 R11 2.05962 0.00000 0.00000 0.00001 0.00001 2.05964 R12 2.86026 0.00000 0.00000 0.00003 0.00003 2.86029 R13 2.78104 -0.00003 0.00000 -0.00017 -0.00017 2.78086 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R16 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R17 2.68832 0.00001 0.00000 0.00003 0.00003 2.68835 R18 1.82454 -0.00001 0.00000 -0.00001 -0.00001 1.82453 R19 2.45651 0.00000 0.00000 0.00002 0.00002 2.45654 A1 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A2 1.89968 0.00000 0.00000 0.00000 0.00000 1.89968 A3 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A4 1.89479 0.00000 0.00000 0.00001 0.00001 1.89479 A5 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A6 1.92636 0.00000 0.00000 -0.00001 -0.00001 1.92635 A7 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91891 A8 1.93491 -0.00001 0.00000 -0.00003 -0.00003 1.93488 A9 1.83214 0.00000 0.00000 0.00000 0.00000 1.83214 A10 1.91556 0.00000 0.00000 0.00001 0.00001 1.91557 A11 1.87582 0.00000 0.00000 0.00002 0.00002 1.87584 A12 1.98387 0.00001 0.00000 0.00001 0.00001 1.98388 A13 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A14 1.87034 0.00000 0.00000 0.00001 0.00001 1.87035 A15 2.04721 0.00001 0.00000 0.00001 0.00001 2.04722 A16 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 A17 1.89003 0.00000 0.00000 -0.00001 -0.00001 1.89003 A18 1.86756 0.00000 0.00000 -0.00002 -0.00002 1.86754 A19 1.93629 0.00000 0.00000 -0.00002 -0.00002 1.93627 A20 1.98023 -0.00001 0.00000 -0.00008 -0.00008 1.98015 A21 1.92791 -0.00001 0.00000 0.00000 0.00000 1.92791 A22 1.93619 0.00000 0.00000 -0.00003 -0.00003 1.93617 A23 1.76662 0.00000 0.00000 0.00006 0.00006 1.76668 A24 1.90481 0.00001 0.00000 0.00009 0.00009 1.90489 A25 1.93069 0.00000 0.00000 0.00005 0.00005 1.93074 A26 1.90838 0.00000 0.00000 -0.00003 -0.00003 1.90835 A27 1.93343 0.00000 0.00000 -0.00001 -0.00001 1.93342 A28 1.89715 0.00000 0.00000 0.00001 0.00001 1.89717 A29 1.90037 0.00000 0.00000 -0.00001 -0.00001 1.90036 A30 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A31 1.90531 0.00001 0.00000 0.00000 0.00000 1.90531 A32 1.77519 0.00000 0.00000 0.00000 0.00000 1.77519 A33 1.97175 0.00000 0.00000 -0.00001 -0.00001 1.97174 D1 -1.11777 0.00000 0.00000 0.00004 0.00004 -1.11773 D2 1.00347 0.00000 0.00000 0.00003 0.00003 1.00350 D3 -3.13060 0.00000 0.00000 0.00002 0.00002 -3.13058 D4 3.07677 0.00000 0.00000 0.00003 0.00003 3.07680 D5 -1.08518 0.00000 0.00000 0.00003 0.00003 -1.08515 D6 1.06394 0.00000 0.00000 0.00001 0.00001 1.06396 D7 0.98160 0.00000 0.00000 0.00003 0.00003 0.98163 D8 3.10284 0.00000 0.00000 0.00002 0.00002 3.10286 D9 -1.03122 0.00000 0.00000 0.00001 0.00001 -1.03122 D10 0.99348 0.00000 0.00000 -0.00009 -0.00009 0.99339 D11 -1.02305 0.00000 0.00000 -0.00010 -0.00010 -1.02315 D12 -3.12182 0.00000 0.00000 -0.00009 -0.00009 -3.12191 D13 3.11669 0.00000 0.00000 -0.00011 -0.00011 3.11658 D14 1.10016 0.00000 0.00000 -0.00012 -0.00012 1.10004 D15 -0.99861 0.00000 0.00000 -0.00011 -0.00011 -0.99872 D16 -1.06540 0.00000 0.00000 -0.00007 -0.00007 -1.06547 D17 -3.08193 0.00000 0.00000 -0.00008 -0.00008 -3.08201 D18 1.10249 0.00000 0.00000 -0.00007 -0.00007 1.10242 D19 2.70873 0.00000 0.00000 -0.00001 -0.00001 2.70872 D20 0.66621 0.00000 0.00000 -0.00001 -0.00001 0.66620 D21 -1.45714 -0.00001 0.00000 -0.00005 -0.00005 -1.45719 D22 0.62854 0.00000 0.00000 0.00010 0.00010 0.62864 D23 2.82192 0.00000 0.00000 -0.00002 -0.00002 2.82190 D24 -1.31605 0.00000 0.00000 0.00003 0.00003 -1.31601 D25 2.81039 0.00000 0.00000 0.00010 0.00010 2.81049 D26 -1.27942 0.00000 0.00000 -0.00002 -0.00002 -1.27943 D27 0.86580 0.00000 0.00000 0.00004 0.00004 0.86584 D28 -1.47169 0.00000 0.00000 0.00009 0.00009 -1.47160 D29 0.72168 0.00000 0.00000 -0.00002 -0.00002 0.72166 D30 2.86691 0.00000 0.00000 0.00003 0.00003 2.86694 D31 0.94585 0.00000 0.00000 -0.00036 -0.00036 0.94549 D32 -1.14292 0.00000 0.00000 -0.00038 -0.00038 -1.14330 D33 3.05486 0.00000 0.00000 -0.00035 -0.00035 3.05451 D34 3.13928 0.00000 0.00000 -0.00047 -0.00047 3.13880 D35 1.05051 0.00000 0.00000 -0.00050 -0.00050 1.05002 D36 -1.03490 0.00000 0.00000 -0.00046 -0.00046 -1.03536 D37 -1.21205 0.00000 0.00000 -0.00037 -0.00037 -1.21242 D38 2.98237 0.00000 0.00000 -0.00039 -0.00039 2.98198 D39 0.89696 0.00000 0.00000 -0.00035 -0.00035 0.89661 D40 -1.13632 0.00000 0.00000 0.00007 0.00007 -1.13625 D41 3.09478 0.00000 0.00000 0.00007 0.00007 3.09484 D42 1.05226 0.00000 0.00000 0.00003 0.00003 1.05229 D43 1.79307 0.00001 0.00000 0.00020 0.00020 1.79328 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-7.084017D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5287 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4228 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0925 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5136 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4717 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4226 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9655 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3227 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8437 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2571 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5634 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.425 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3725 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9457 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.8619 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.9742 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7534 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.4767 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.6674 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8866 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.1626 -DE/DX = 0.0 ! ! A15 A(5,7,10) 117.2962 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6773 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.291 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.0034 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.9413 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4588 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.4613 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9357 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.2196 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1373 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6203 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3423 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7774 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.699 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.883 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.4647 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.1662 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7109 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.973 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -64.0435 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.4945 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.37 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.286 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.1761 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.9595 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.2418 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 177.7798 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.0847 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.9224 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -58.6162 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -178.8669 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.5733 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.0347 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -57.216 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.0429 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.5815 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 63.1678 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 155.1989 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 38.1711 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -83.4879 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.0127 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 161.6839 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -75.404 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 161.0236 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -73.3052 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 49.6069 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -84.3218 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 41.3494 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 164.2616 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.1931 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -65.4842 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.0307 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.8673 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 60.19 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.2951 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -69.4454 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 170.8773 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 51.3922 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.1064 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.3177 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 60.2898 -DE/DX = 0.0 ! ! 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 3 days 5 hours 14 minutes 4.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 03:31:56 2017.