Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343692/Gau-28417.inp" -scrdir="/scratch/7343692/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 28422. 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 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts033.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.33589 2.27543 0.28363 1 0.13024 2.42425 1.34965 1 1.41624 2.35772 0.12813 1 -0.15932 3.0717 -0.28035 6 -0.17059 0.91317 -0.1695 1 -0.10837 0.80425 -1.25691 6 0.50267 -0.27579 0.55861 1 0.8316 0.05328 1.5521 6 1.64899 -0.96202 -0.18514 1 1.26116 -1.36487 -1.12795 1 1.95552 -1.82312 0.42149 6 2.86455 -0.06357 -0.452 1 3.25238 0.38158 0.47303 1 3.67343 -0.65244 -0.8979 1 2.63561 0.75059 -1.14943 8 -1.59819 0.89267 0.16275 8 -2.29571 0.13693 -0.75952 1 -1.8112 -0.93949 -0.59522 8 -0.52071 -1.25515 0.93049 8 -1.10618 -1.82279 -0.1875 Add virtual bond connecting atoms H18 and O17 Dist= 2.25D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5224 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5482 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4659 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5291 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4645 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0962 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.097 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5349 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3814 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1918 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2015 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3838 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2531 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5201 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5869 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6923 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3157 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4576 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.7367 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.6075 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.4722 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2078 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.8286 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0212 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.2249 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.2139 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5074 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.3786 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 110.32 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.5443 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.024 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 114.5549 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6196 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2287 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5305 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.7629 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.9316 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 112.331 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.4713 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9882 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.128 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.3701 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3499 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.6846 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.3962 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.7599 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 171.644 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.3069 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.7343 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.5059 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.5431 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.5843 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 51.7036 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 178.7526 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.2062 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 27.3173 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -98.3376 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 136.0978 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 154.3587 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 28.7038 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -96.8608 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -89.4367 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.9084 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 19.3438 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 147.6314 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 29.1589 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -90.4395 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -60.6658 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -175.3879 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 62.992 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 174.4341 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 59.712 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -61.9081 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 64.3371 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -50.385 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -172.0052 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 65.1866 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 179.6879 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -63.7216 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 55.2754 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 174.5261 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -66.2896 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 178.0275 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -62.7218 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 56.4625 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -64.963 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 54.2877 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 173.472 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 62.7712 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -3.6266 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 14.4563 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -74.1288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335886 2.275428 0.283634 2 1 0 0.130238 2.424252 1.349647 3 1 0 1.416235 2.357716 0.128134 4 1 0 -0.159316 3.071698 -0.280352 5 6 0 -0.170587 0.913167 -0.169495 6 1 0 -0.108365 0.804250 -1.256912 7 6 0 0.502670 -0.275793 0.558607 8 1 0 0.831598 0.053275 1.552097 9 6 0 1.648989 -0.962023 -0.185142 10 1 0 1.261155 -1.364869 -1.127954 11 1 0 1.955524 -1.823116 0.421494 12 6 0 2.864549 -0.063572 -0.452004 13 1 0 3.252380 0.381584 0.473030 14 1 0 3.673432 -0.652441 -0.897898 15 1 0 2.635613 0.750594 -1.149435 16 8 0 -1.598186 0.892672 0.162747 17 8 0 -2.295712 0.136929 -0.759518 18 1 0 -1.811201 -0.939486 -0.595218 19 8 0 -0.520712 -1.255153 0.930488 20 8 0 -1.106182 -1.822785 -0.187497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095821 0.000000 3 H 1.094580 1.774911 0.000000 4 H 1.094235 1.777618 1.777355 0.000000 5 C 1.522365 2.163716 2.166405 2.161405 0.000000 6 H 2.176007 3.078228 2.579925 2.469329 1.094628 7 C 2.571411 2.838079 2.820510 3.513940 1.548236 8 H 2.606279 2.480811 2.771267 3.667514 2.169716 9 C 3.524923 4.016098 3.342601 4.421531 2.612937 10 H 4.012539 4.666360 3.931850 4.734902 2.856217 11 H 4.409115 4.715217 4.225666 5.378135 3.515233 12 C 3.522247 4.112380 2.880418 4.359259 3.200919 13 H 3.482593 3.832587 2.719463 4.409531 3.523084 14 H 4.594306 5.203049 3.899837 5.379640 4.214046 15 H 3.109268 3.914517 2.387866 3.735567 2.976822 16 O 2.380601 2.596520 3.351759 2.648554 1.465893 17 O 3.547767 3.945334 4.415696 3.661510 2.338125 18 H 3.964598 4.343549 4.670238 4.349421 2.511011 19 O 3.690147 3.759980 4.177123 4.507591 2.456453 20 O 4.369997 4.682827 4.892729 4.986095 2.891556 6 7 8 9 10 6 H 0.000000 7 C 2.199083 0.000000 8 H 3.055818 1.097042 0.000000 9 C 2.712325 1.529092 2.171856 0.000000 10 H 2.568520 2.146130 3.062405 1.096173 0.000000 11 H 3.738949 2.126921 2.462177 1.097020 1.758672 12 C 3.199876 2.577760 2.857090 1.534932 2.172822 13 H 3.803413 2.828493 2.670647 2.193019 3.094871 14 H 4.068517 3.509559 3.817922 2.168463 2.525779 15 H 2.746606 2.918959 3.322499 2.199169 2.522852 16 O 2.059810 2.436311 2.922111 3.755671 3.865001 17 O 2.340343 3.120695 3.889811 4.135005 3.878459 18 H 2.525491 2.669419 3.546960 3.484478 3.147083 19 O 3.032473 1.464497 1.981697 2.457266 2.724752 20 O 3.006759 2.353351 3.209483 2.886500 2.588133 11 12 13 14 15 11 H 0.000000 12 C 2.164560 0.000000 13 H 2.558358 1.097390 0.000000 14 H 2.462211 1.095390 1.768032 0.000000 15 H 3.091007 1.096215 1.774532 1.763192 0.000000 16 O 4.480101 4.605250 4.887277 5.594846 4.434756 17 O 4.827999 5.173303 5.688616 6.022702 4.984635 18 H 4.000340 4.759241 5.340995 5.500474 4.789330 19 O 2.591023 3.845925 4.138164 4.614878 4.279192 20 O 3.121684 4.351034 4.928753 4.971829 4.642051 16 17 18 19 20 16 O 0.000000 17 O 1.381399 0.000000 18 H 1.994164 1.191811 0.000000 19 O 2.522604 2.818623 2.023064 0.000000 20 O 2.781806 2.362767 1.201460 1.383789 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335886 2.275428 0.283634 2 1 0 0.130238 2.424252 1.349647 3 1 0 1.416235 2.357716 0.128134 4 1 0 -0.159316 3.071698 -0.280352 5 6 0 -0.170587 0.913167 -0.169495 6 1 0 -0.108365 0.804250 -1.256912 7 6 0 0.502670 -0.275793 0.558607 8 1 0 0.831598 0.053275 1.552097 9 6 0 1.648989 -0.962023 -0.185142 10 1 0 1.261155 -1.364869 -1.127954 11 1 0 1.955524 -1.823116 0.421494 12 6 0 2.864549 -0.063572 -0.452004 13 1 0 3.252380 0.381584 0.473030 14 1 0 3.673432 -0.652441 -0.897898 15 1 0 2.635613 0.750594 -1.149435 16 8 0 -1.598186 0.892672 0.162747 17 8 0 -2.295712 0.136929 -0.759518 18 1 0 -1.811201 -0.939486 -0.595218 19 8 0 -0.520712 -1.255153 0.930488 20 8 0 -1.106182 -1.822785 -0.187497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0507945 1.3714199 0.9519605 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 515.4461447942 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 = 515.4335589892 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-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) = -497.830129293 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10686310D+03 **** Warning!!: The largest beta MO coefficient is 0.10671414D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-01 8.70D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-03 2.44D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.19D-04 3.53D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.88D-06 4.35D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-07 5.06D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-09 4.65D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-11 5.43D-07. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-13 5.40D-08. 21 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.21D-14 1.34D-08. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-14 7.26D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-14 7.51D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.44D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-14 8.58D-09. 6 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-14 7.07D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 7.40D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 8.95D-15 4.58D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.97D-14 9.43D-09. 1 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 521 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35600 -19.35414 -19.32534 -19.32254 -10.37098 Alpha occ. eigenvalues -- -10.36895 -10.30606 -10.30483 -10.29918 -1.27887 Alpha occ. eigenvalues -- -1.24800 -1.03367 -0.97628 -0.90786 -0.86298 Alpha occ. eigenvalues -- -0.79754 -0.73930 -0.69748 -0.66018 -0.61572 Alpha occ. eigenvalues -- -0.60942 -0.57962 -0.55875 -0.54877 -0.53477 Alpha occ. eigenvalues -- -0.52658 -0.50420 -0.49407 -0.49342 -0.47618 Alpha occ. eigenvalues -- -0.46376 -0.45040 -0.43778 -0.40309 -0.38435 Alpha occ. eigenvalues -- -0.37286 -0.35637 Alpha virt. eigenvalues -- 0.02527 0.03398 0.03444 0.04401 0.05171 Alpha virt. eigenvalues -- 0.05579 0.05752 0.06123 0.06931 0.07831 Alpha virt. eigenvalues -- 0.08369 0.08943 0.10362 0.10943 0.11056 Alpha virt. eigenvalues -- 0.11251 0.11559 0.11846 0.12294 0.12903 Alpha virt. eigenvalues -- 0.13254 0.13413 0.13751 0.14434 0.14821 Alpha virt. eigenvalues -- 0.15172 0.15570 0.16445 0.16498 0.16718 Alpha virt. eigenvalues -- 0.17738 0.18645 0.19081 0.19645 0.20400 Alpha virt. eigenvalues -- 0.20764 0.21072 0.21908 0.22553 0.22766 Alpha virt. eigenvalues -- 0.23520 0.24103 0.24223 0.24457 0.24902 Alpha virt. eigenvalues -- 0.25984 0.26569 0.26989 0.27495 0.27774 Alpha virt. eigenvalues -- 0.28408 0.29349 0.29655 0.29994 0.30268 Alpha virt. eigenvalues -- 0.30703 0.31456 0.31757 0.32416 0.32804 Alpha virt. eigenvalues -- 0.32899 0.33796 0.34478 0.34745 0.35490 Alpha virt. eigenvalues -- 0.35716 0.36211 0.36621 0.36793 0.37295 Alpha virt. eigenvalues -- 0.37891 0.38142 0.38560 0.38884 0.39288 Alpha virt. eigenvalues -- 0.39916 0.40500 0.41155 0.41529 0.42319 Alpha virt. eigenvalues -- 0.42577 0.43272 0.43676 0.44400 0.44903 Alpha virt. eigenvalues -- 0.45380 0.46207 0.46519 0.47366 0.47964 Alpha virt. eigenvalues -- 0.48711 0.48917 0.49350 0.49541 0.50205 Alpha virt. eigenvalues -- 0.51331 0.51625 0.51881 0.52408 0.52612 Alpha virt. eigenvalues -- 0.53482 0.54102 0.54142 0.54951 0.55847 Alpha virt. eigenvalues -- 0.56267 0.56428 0.57277 0.57800 0.58531 Alpha virt. eigenvalues -- 0.58585 0.59476 0.60012 0.60660 0.61350 Alpha virt. eigenvalues -- 0.62138 0.62502 0.63045 0.63754 0.64717 Alpha virt. eigenvalues -- 0.64996 0.65774 0.66518 0.67133 0.68066 Alpha virt. eigenvalues -- 0.69643 0.70519 0.70916 0.72877 0.73055 Alpha virt. eigenvalues -- 0.73521 0.74233 0.74599 0.75332 0.76060 Alpha virt. eigenvalues -- 0.76592 0.77871 0.78516 0.79220 0.79947 Alpha virt. eigenvalues -- 0.80235 0.81153 0.81485 0.81741 0.82845 Alpha virt. eigenvalues -- 0.84565 0.84663 0.84815 0.85413 0.86287 Alpha virt. eigenvalues -- 0.86830 0.87738 0.88022 0.88271 0.89441 Alpha virt. eigenvalues -- 0.90025 0.90380 0.91130 0.91716 0.92152 Alpha virt. eigenvalues -- 0.92745 0.92832 0.94206 0.95219 0.95401 Alpha virt. eigenvalues -- 0.95688 0.96439 0.96649 0.97579 0.97906 Alpha virt. eigenvalues -- 0.98978 1.00690 1.01110 1.01316 1.01700 Alpha virt. eigenvalues -- 1.02563 1.03342 1.04015 1.04337 1.05554 Alpha virt. eigenvalues -- 1.05780 1.06742 1.07931 1.08215 1.09233 Alpha virt. eigenvalues -- 1.09335 1.09831 1.10743 1.11692 1.12285 Alpha virt. eigenvalues -- 1.13582 1.14172 1.14562 1.14924 1.15960 Alpha virt. eigenvalues -- 1.16192 1.17056 1.17413 1.18866 1.19204 Alpha virt. eigenvalues -- 1.20827 1.21224 1.21702 1.22699 1.23190 Alpha virt. eigenvalues -- 1.23566 1.24501 1.24910 1.25889 1.26373 Alpha virt. eigenvalues -- 1.27125 1.27638 1.28359 1.30056 1.30861 Alpha virt. eigenvalues -- 1.31986 1.32628 1.33069 1.33819 1.35075 Alpha virt. eigenvalues -- 1.35377 1.36263 1.37247 1.38811 1.39796 Alpha virt. eigenvalues -- 1.40650 1.41107 1.41967 1.42702 1.43404 Alpha virt. eigenvalues -- 1.44060 1.44733 1.46178 1.47107 1.47770 Alpha virt. eigenvalues -- 1.48123 1.48600 1.50005 1.50461 1.50558 Alpha virt. eigenvalues -- 1.51273 1.52658 1.53107 1.53740 1.55064 Alpha virt. eigenvalues -- 1.55659 1.56443 1.57000 1.57552 1.57897 Alpha virt. eigenvalues -- 1.58624 1.59978 1.60951 1.61567 1.62719 Alpha virt. eigenvalues -- 1.63292 1.63708 1.64380 1.64776 1.65687 Alpha virt. eigenvalues -- 1.66763 1.66954 1.67694 1.68522 1.69326 Alpha virt. eigenvalues -- 1.69650 1.70231 1.71207 1.72893 1.73324 Alpha virt. eigenvalues -- 1.73778 1.74085 1.74763 1.75273 1.75885 Alpha virt. eigenvalues -- 1.76537 1.78288 1.79027 1.79423 1.80511 Alpha virt. eigenvalues -- 1.81261 1.81684 1.82972 1.84046 1.84550 Alpha virt. eigenvalues -- 1.85879 1.87790 1.88163 1.88869 1.90014 Alpha virt. eigenvalues -- 1.90574 1.91110 1.92072 1.93211 1.93698 Alpha virt. eigenvalues -- 1.95022 1.96220 1.98030 1.98470 1.99747 Alpha virt. eigenvalues -- 1.99873 2.01785 2.02318 2.02525 2.06427 Alpha virt. eigenvalues -- 2.07306 2.07746 2.08891 2.09402 2.10715 Alpha virt. eigenvalues -- 2.12726 2.13304 2.13822 2.14537 2.15583 Alpha virt. eigenvalues -- 2.16327 2.17513 2.19203 2.19512 2.21192 Alpha virt. eigenvalues -- 2.22042 2.22915 2.23651 2.25092 2.25773 Alpha virt. eigenvalues -- 2.26898 2.27294 2.29733 2.29968 2.30079 Alpha virt. eigenvalues -- 2.32687 2.34879 2.35548 2.36351 2.37875 Alpha virt. eigenvalues -- 2.38542 2.40396 2.41418 2.42310 2.44315 Alpha virt. eigenvalues -- 2.45265 2.46975 2.49333 2.50795 2.52330 Alpha virt. eigenvalues -- 2.53365 2.54163 2.55737 2.59633 2.61091 Alpha virt. eigenvalues -- 2.63043 2.63403 2.66142 2.67158 2.69944 Alpha virt. eigenvalues -- 2.70975 2.71576 2.74479 2.75863 2.77828 Alpha virt. eigenvalues -- 2.81072 2.82024 2.82454 2.85925 2.88095 Alpha virt. eigenvalues -- 2.88793 2.89679 2.92863 2.93151 2.95806 Alpha virt. eigenvalues -- 2.97508 2.99241 2.99816 3.02746 3.03818 Alpha virt. eigenvalues -- 3.06036 3.06837 3.09205 3.10834 3.16084 Alpha virt. eigenvalues -- 3.16814 3.18241 3.19114 3.19580 3.20955 Alpha virt. eigenvalues -- 3.22380 3.23733 3.26017 3.27277 3.28782 Alpha virt. eigenvalues -- 3.29898 3.30779 3.31474 3.34330 3.35413 Alpha virt. eigenvalues -- 3.37105 3.38491 3.39778 3.40062 3.40711 Alpha virt. eigenvalues -- 3.42461 3.44681 3.45883 3.46430 3.47869 Alpha virt. eigenvalues -- 3.49177 3.50523 3.51669 3.52367 3.53744 Alpha virt. eigenvalues -- 3.54966 3.56261 3.58111 3.60183 3.60801 Alpha virt. eigenvalues -- 3.62298 3.64306 3.65227 3.66046 3.67478 Alpha virt. eigenvalues -- 3.68519 3.68712 3.70782 3.71501 3.71973 Alpha virt. eigenvalues -- 3.74059 3.74311 3.75489 3.78178 3.79927 Alpha virt. eigenvalues -- 3.81313 3.81694 3.83039 3.84694 3.86354 Alpha virt. eigenvalues -- 3.87341 3.89380 3.91030 3.92999 3.93342 Alpha virt. eigenvalues -- 3.95202 3.96157 3.96618 3.97304 3.97924 Alpha virt. eigenvalues -- 4.00541 4.01362 4.02132 4.02956 4.03501 Alpha virt. eigenvalues -- 4.05356 4.05827 4.07784 4.10647 4.10722 Alpha virt. eigenvalues -- 4.12207 4.12804 4.13507 4.14290 4.16877 Alpha virt. eigenvalues -- 4.18022 4.19735 4.20136 4.21973 4.24830 Alpha virt. eigenvalues -- 4.25434 4.27385 4.29962 4.30689 4.32557 Alpha virt. eigenvalues -- 4.34574 4.35510 4.36724 4.38399 4.40684 Alpha virt. eigenvalues -- 4.41131 4.43445 4.44810 4.45941 4.47474 Alpha virt. eigenvalues -- 4.48924 4.50705 4.51635 4.55589 4.56571 Alpha virt. eigenvalues -- 4.57266 4.60431 4.61279 4.63397 4.63559 Alpha virt. eigenvalues -- 4.65855 4.66875 4.67468 4.68342 4.70218 Alpha virt. eigenvalues -- 4.71038 4.73721 4.73834 4.75842 4.78134 Alpha virt. eigenvalues -- 4.80772 4.81848 4.83176 4.84943 4.87212 Alpha virt. eigenvalues -- 4.89072 4.91348 4.92047 4.92759 4.94687 Alpha virt. eigenvalues -- 4.95586 4.97452 4.99100 5.00094 5.03262 Alpha virt. eigenvalues -- 5.04583 5.06006 5.07145 5.07918 5.08942 Alpha virt. eigenvalues -- 5.10468 5.10872 5.13616 5.16795 5.17177 Alpha virt. eigenvalues -- 5.19871 5.20762 5.22525 5.24079 5.27012 Alpha virt. eigenvalues -- 5.27942 5.30018 5.30903 5.32106 5.34630 Alpha virt. eigenvalues -- 5.37922 5.38757 5.40948 5.41962 5.47231 Alpha virt. eigenvalues -- 5.49011 5.51074 5.54938 5.55468 5.58029 Alpha virt. eigenvalues -- 5.62036 5.65256 5.67658 5.69997 5.70717 Alpha virt. eigenvalues -- 5.75245 5.77018 5.78648 5.83399 5.85870 Alpha virt. eigenvalues -- 5.89406 5.90292 5.91623 5.94080 5.95318 Alpha virt. eigenvalues -- 5.99893 6.03440 6.05122 6.10671 6.12920 Alpha virt. eigenvalues -- 6.16777 6.23784 6.25417 6.28577 6.30269 Alpha virt. eigenvalues -- 6.37084 6.38164 6.41903 6.44597 6.45506 Alpha virt. eigenvalues -- 6.48708 6.51781 6.53211 6.56171 6.57021 Alpha virt. eigenvalues -- 6.58485 6.61287 6.61498 6.65929 6.67448 Alpha virt. eigenvalues -- 6.70523 6.71305 6.73797 6.75682 6.83222 Alpha virt. eigenvalues -- 6.87848 6.89003 6.90621 6.96819 6.98585 Alpha virt. eigenvalues -- 6.99752 7.00962 7.03344 7.03762 7.05166 Alpha virt. eigenvalues -- 7.07075 7.09689 7.10071 7.14669 7.19770 Alpha virt. eigenvalues -- 7.24478 7.30562 7.34862 7.35124 7.44593 Alpha virt. eigenvalues -- 7.49232 7.51331 7.60628 7.76302 7.79025 Alpha virt. eigenvalues -- 7.88850 7.94964 8.06904 8.30368 8.43919 Alpha virt. eigenvalues -- 8.56137 14.17415 14.55565 15.00601 15.26119 Alpha virt. eigenvalues -- 17.04008 17.33779 17.89012 18.33893 18.85461 Beta occ. eigenvalues -- -19.35074 -19.34897 -19.31621 -19.31347 -10.37108 Beta occ. eigenvalues -- -10.36896 -10.30605 -10.30483 -10.29918 -1.26313 Beta occ. eigenvalues -- -1.23152 -1.01759 -0.95549 -0.90368 -0.85920 Beta occ. eigenvalues -- -0.79488 -0.73656 -0.69329 -0.64685 -0.60537 Beta occ. eigenvalues -- -0.59849 -0.56719 -0.55367 -0.54210 -0.53008 Beta occ. eigenvalues -- -0.50858 -0.49288 -0.48305 -0.48031 -0.46414 Beta occ. eigenvalues -- -0.45496 -0.44634 -0.43256 -0.39386 -0.36199 Beta occ. eigenvalues -- -0.33817 Beta virt. eigenvalues -- -0.09409 0.02526 0.03403 0.03440 0.04399 Beta virt. eigenvalues -- 0.05174 0.05572 0.05788 0.06150 0.06874 Beta virt. eigenvalues -- 0.07830 0.08392 0.09318 0.10416 0.10980 Beta virt. eigenvalues -- 0.11070 0.11325 0.11592 0.11946 0.12357 Beta virt. eigenvalues -- 0.12931 0.13375 0.13798 0.13847 0.14485 Beta virt. eigenvalues -- 0.14844 0.15218 0.15633 0.16547 0.16713 Beta virt. eigenvalues -- 0.16770 0.17893 0.18705 0.19099 0.19754 Beta virt. eigenvalues -- 0.20413 0.20883 0.21142 0.21896 0.22553 Beta virt. eigenvalues -- 0.22899 0.23597 0.24161 0.24286 0.24503 Beta virt. eigenvalues -- 0.24960 0.26027 0.26597 0.27020 0.27525 Beta virt. eigenvalues -- 0.27833 0.28553 0.29404 0.29674 0.30076 Beta virt. eigenvalues -- 0.30330 0.30751 0.31508 0.31828 0.32414 Beta virt. eigenvalues -- 0.32813 0.32901 0.33808 0.34522 0.34812 Beta virt. eigenvalues -- 0.35510 0.35773 0.36262 0.36797 0.36926 Beta virt. eigenvalues -- 0.37645 0.37911 0.38155 0.38613 0.38938 Beta virt. eigenvalues -- 0.39432 0.39978 0.40543 0.41204 0.41568 Beta virt. eigenvalues -- 0.42421 0.42668 0.43301 0.43775 0.44444 Beta virt. eigenvalues -- 0.44925 0.45538 0.46550 0.46615 0.47391 Beta virt. eigenvalues -- 0.48011 0.48724 0.49078 0.49359 0.49573 Beta virt. eigenvalues -- 0.50235 0.51514 0.51636 0.51924 0.52436 Beta virt. eigenvalues -- 0.52661 0.53497 0.54104 0.54244 0.54958 Beta virt. eigenvalues -- 0.55937 0.56308 0.56469 0.57312 0.57826 Beta virt. eigenvalues -- 0.58584 0.58660 0.59518 0.60068 0.60730 Beta virt. eigenvalues -- 0.61390 0.62152 0.62591 0.63112 0.63865 Beta virt. eigenvalues -- 0.64793 0.65068 0.65876 0.66650 0.67174 Beta virt. eigenvalues -- 0.68086 0.69680 0.70567 0.70983 0.72974 Beta virt. eigenvalues -- 0.73112 0.73549 0.74301 0.74679 0.75353 Beta virt. eigenvalues -- 0.76127 0.76632 0.77903 0.78581 0.79286 Beta virt. eigenvalues -- 0.79977 0.80379 0.81185 0.81540 0.81766 Beta virt. eigenvalues -- 0.82869 0.84640 0.84734 0.84874 0.85457 Beta virt. eigenvalues -- 0.86325 0.86882 0.87792 0.88101 0.88298 Beta virt. eigenvalues -- 0.89492 0.90069 0.90450 0.91234 0.91765 Beta virt. eigenvalues -- 0.92273 0.92840 0.92880 0.94253 0.95313 Beta virt. eigenvalues -- 0.95601 0.95847 0.96547 0.96711 0.97636 Beta virt. eigenvalues -- 0.97996 0.99065 1.00738 1.01152 1.01444 Beta virt. eigenvalues -- 1.01771 1.02620 1.03425 1.04055 1.04388 Beta virt. eigenvalues -- 1.05686 1.05886 1.06776 1.08000 1.08314 Beta virt. eigenvalues -- 1.09276 1.09409 1.09935 1.10819 1.11748 Beta virt. eigenvalues -- 1.12322 1.13607 1.14231 1.14630 1.14988 Beta virt. eigenvalues -- 1.16022 1.16245 1.17088 1.17497 1.18906 Beta virt. eigenvalues -- 1.19226 1.20882 1.21244 1.21751 1.22740 Beta virt. eigenvalues -- 1.23246 1.23663 1.24521 1.24937 1.26043 Beta virt. eigenvalues -- 1.26476 1.27174 1.27723 1.28395 1.30175 Beta virt. eigenvalues -- 1.30918 1.32052 1.32738 1.33159 1.33848 Beta virt. eigenvalues -- 1.35190 1.35484 1.36338 1.37319 1.38880 Beta virt. eigenvalues -- 1.39857 1.40690 1.41197 1.42060 1.42752 Beta virt. eigenvalues -- 1.43458 1.44188 1.44870 1.46247 1.47220 Beta virt. eigenvalues -- 1.47824 1.48191 1.48766 1.50076 1.50536 Beta virt. eigenvalues -- 1.50685 1.51356 1.52740 1.53163 1.53809 Beta virt. eigenvalues -- 1.55106 1.55723 1.56481 1.57066 1.57588 Beta virt. eigenvalues -- 1.57951 1.58721 1.60036 1.61012 1.61663 Beta virt. eigenvalues -- 1.62784 1.63415 1.63766 1.64453 1.64826 Beta virt. eigenvalues -- 1.65786 1.66828 1.67034 1.67790 1.68627 Beta virt. eigenvalues -- 1.69391 1.69720 1.70320 1.71275 1.72973 Beta virt. eigenvalues -- 1.73424 1.73972 1.74196 1.74873 1.75400 Beta virt. eigenvalues -- 1.76098 1.76725 1.78523 1.79215 1.79509 Beta virt. eigenvalues -- 1.80621 1.81499 1.81856 1.83202 1.84125 Beta virt. eigenvalues -- 1.84599 1.85986 1.87871 1.88284 1.88915 Beta virt. eigenvalues -- 1.90157 1.90712 1.91175 1.92146 1.93372 Beta virt. eigenvalues -- 1.93871 1.95158 1.96295 1.98167 1.98521 Beta virt. eigenvalues -- 1.99876 1.99990 2.01931 2.02488 2.02621 Beta virt. eigenvalues -- 2.06664 2.07446 2.07977 2.09033 2.09532 Beta virt. eigenvalues -- 2.10794 2.12856 2.13377 2.14008 2.14656 Beta virt. eigenvalues -- 2.15744 2.16413 2.17632 2.19427 2.19682 Beta virt. eigenvalues -- 2.21401 2.22268 2.23240 2.23889 2.25496 Beta virt. eigenvalues -- 2.25903 2.27021 2.27547 2.29943 2.30207 Beta virt. eigenvalues -- 2.30303 2.32892 2.35063 2.35916 2.36500 Beta virt. eigenvalues -- 2.38198 2.38889 2.40663 2.41621 2.42710 Beta virt. eigenvalues -- 2.44559 2.45562 2.47369 2.49880 2.51026 Beta virt. eigenvalues -- 2.52580 2.53809 2.54400 2.56027 2.60138 Beta virt. eigenvalues -- 2.61432 2.63299 2.63884 2.66476 2.67447 Beta virt. eigenvalues -- 2.70293 2.71384 2.71898 2.74731 2.76348 Beta virt. eigenvalues -- 2.78234 2.81383 2.82343 2.82977 2.86328 Beta virt. eigenvalues -- 2.88440 2.89067 2.90184 2.93212 2.93497 Beta virt. eigenvalues -- 2.96107 2.97688 2.99605 3.00177 3.02935 Beta virt. eigenvalues -- 3.04116 3.06167 3.07327 3.09519 3.11267 Beta virt. eigenvalues -- 3.16384 3.17066 3.18964 3.19251 3.19737 Beta virt. eigenvalues -- 3.21162 3.22441 3.24002 3.26258 3.27560 Beta virt. eigenvalues -- 3.29112 3.30000 3.30932 3.31681 3.34559 Beta virt. eigenvalues -- 3.35555 3.37687 3.38609 3.39939 3.40143 Beta virt. eigenvalues -- 3.40978 3.42581 3.44778 3.46008 3.46566 Beta virt. eigenvalues -- 3.48003 3.49255 3.50661 3.51731 3.52482 Beta virt. eigenvalues -- 3.53860 3.55030 3.56350 3.58196 3.60227 Beta virt. eigenvalues -- 3.60852 3.62375 3.64350 3.65360 3.66095 Beta virt. eigenvalues -- 3.67555 3.68595 3.68746 3.70832 3.71552 Beta virt. eigenvalues -- 3.72015 3.74109 3.74347 3.75537 3.78238 Beta virt. eigenvalues -- 3.79985 3.81376 3.81737 3.83070 3.84745 Beta virt. eigenvalues -- 3.86376 3.87376 3.89428 3.91050 3.93031 Beta virt. eigenvalues -- 3.93381 3.95259 3.96160 3.96695 3.97415 Beta virt. eigenvalues -- 3.97856 4.00567 4.01442 4.02157 4.02955 Beta virt. eigenvalues -- 4.03571 4.05432 4.05864 4.07838 4.10719 Beta virt. eigenvalues -- 4.10832 4.12265 4.12836 4.13582 4.14378 Beta virt. eigenvalues -- 4.16913 4.17883 4.19775 4.20211 4.22043 Beta virt. eigenvalues -- 4.24992 4.25513 4.27548 4.30062 4.30797 Beta virt. eigenvalues -- 4.32596 4.34725 4.35905 4.36971 4.38900 Beta virt. eigenvalues -- 4.40817 4.41194 4.43619 4.44883 4.45994 Beta virt. eigenvalues -- 4.47476 4.49064 4.50927 4.51867 4.55809 Beta virt. eigenvalues -- 4.56706 4.57432 4.60521 4.61420 4.63480 Beta virt. eigenvalues -- 4.63822 4.66047 4.66957 4.67865 4.68444 Beta virt. eigenvalues -- 4.70439 4.71164 4.73871 4.73882 4.76181 Beta virt. eigenvalues -- 4.78209 4.80728 4.82073 4.83279 4.85182 Beta virt. eigenvalues -- 4.87403 4.89263 4.91439 4.92113 4.93111 Beta virt. eigenvalues -- 4.94757 4.95664 4.97553 4.99262 5.00217 Beta virt. eigenvalues -- 5.03305 5.04616 5.06155 5.07302 5.08059 Beta virt. eigenvalues -- 5.09211 5.10537 5.11004 5.13640 5.16834 Beta virt. eigenvalues -- 5.17217 5.19888 5.20857 5.22679 5.24250 Beta virt. eigenvalues -- 5.27117 5.28119 5.30077 5.30946 5.32142 Beta virt. eigenvalues -- 5.34675 5.37967 5.38814 5.40995 5.41990 Beta virt. eigenvalues -- 5.47311 5.49074 5.51150 5.55060 5.55718 Beta virt. eigenvalues -- 5.58092 5.62089 5.65471 5.68079 5.70530 Beta virt. eigenvalues -- 5.72004 5.75413 5.77329 5.78927 5.83572 Beta virt. eigenvalues -- 5.86073 5.89613 5.90507 5.91712 5.94190 Beta virt. eigenvalues -- 5.95387 5.99940 6.03696 6.05490 6.11214 Beta virt. eigenvalues -- 6.13828 6.17770 6.24713 6.26333 6.28935 Beta virt. eigenvalues -- 6.31264 6.37909 6.38786 6.42687 6.45315 Beta virt. eigenvalues -- 6.46629 6.48963 6.52432 6.54073 6.57209 Beta virt. eigenvalues -- 6.57636 6.59202 6.61517 6.62701 6.66909 Beta virt. eigenvalues -- 6.67866 6.71649 6.72301 6.74729 6.77206 Beta virt. eigenvalues -- 6.84414 6.88754 6.90937 6.92755 6.98329 Beta virt. eigenvalues -- 7.00577 7.01047 7.02574 7.04875 7.05624 Beta virt. eigenvalues -- 7.06348 7.08104 7.10988 7.11369 7.16228 Beta virt. eigenvalues -- 7.21858 7.26323 7.32414 7.36694 7.36855 Beta virt. eigenvalues -- 7.46240 7.51008 7.52925 7.62735 7.77373 Beta virt. eigenvalues -- 7.79887 7.90386 7.96397 8.08590 8.31058 Beta virt. eigenvalues -- 8.44531 8.57902 14.18647 14.56698 15.01410 Beta virt. eigenvalues -- 15.26904 17.04021 17.33784 17.89015 18.33912 Beta virt. eigenvalues -- 18.85469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.174044 0.439389 0.345581 0.461866 -0.224071 -0.105380 2 H 0.439389 0.412060 -0.025934 0.016993 -0.028539 -0.017481 3 H 0.345581 -0.025934 0.367452 -0.012750 -0.014082 0.003577 4 H 0.461866 0.016993 -0.012750 0.385224 -0.049149 -0.022097 5 C -0.224071 -0.028539 -0.014082 -0.049149 6.129663 0.301113 6 H -0.105380 -0.017481 0.003577 -0.022097 0.301113 0.524079 7 C 0.004397 -0.022147 -0.033592 0.012733 -0.418720 -0.039830 8 H -0.033397 -0.028389 0.013259 -0.002632 -0.086413 0.038536 9 C -0.000457 0.008015 0.010826 -0.000877 -0.002065 -0.024513 10 H -0.001396 0.000836 0.000506 -0.000336 -0.105118 -0.017981 11 H -0.001741 0.000013 -0.001166 0.000373 0.037523 -0.003161 12 C 0.006695 -0.000359 0.008574 -0.001327 -0.024775 0.003179 13 H 0.000144 0.001443 -0.004300 -0.000026 -0.006874 -0.002226 14 H 0.003519 0.000105 0.002074 0.000021 -0.000355 0.001047 15 H -0.013890 -0.002324 -0.001906 -0.000516 0.034999 0.001522 16 O 0.045177 0.017895 -0.005790 0.030284 -0.222838 -0.109269 17 O -0.015711 -0.004666 0.001629 -0.002458 -0.082331 -0.009628 18 H 0.007722 -0.000423 0.000440 -0.000057 -0.018082 0.008010 19 O 0.013057 0.002003 0.003300 -0.002040 0.160915 0.012538 20 O -0.000431 -0.001465 0.002021 -0.001449 0.031977 0.012300 7 8 9 10 11 12 1 C 0.004397 -0.033397 -0.000457 -0.001396 -0.001741 0.006695 2 H -0.022147 -0.028389 0.008015 0.000836 0.000013 -0.000359 3 H -0.033592 0.013259 0.010826 0.000506 -0.001166 0.008574 4 H 0.012733 -0.002632 -0.000877 -0.000336 0.000373 -0.001327 5 C -0.418720 -0.086413 -0.002065 -0.105118 0.037523 -0.024775 6 H -0.039830 0.038536 -0.024513 -0.017981 -0.003161 0.003179 7 C 6.718698 0.221774 -0.294626 -0.017698 -0.125513 0.054812 8 H 0.221774 0.664718 -0.152952 -0.010352 -0.037683 0.016920 9 C -0.294626 -0.152952 5.930261 0.431154 0.518218 -0.044522 10 H -0.017698 -0.010352 0.431154 0.580976 -0.032237 -0.031960 11 H -0.125513 -0.037683 0.518218 -0.032237 0.471950 -0.071893 12 C 0.054812 0.016920 -0.044522 -0.031960 -0.071893 5.866359 13 H 0.006526 -0.013072 0.027747 0.019331 -0.005737 0.353157 14 H 0.021051 0.008169 -0.094768 -0.040277 -0.011521 0.519696 15 H -0.053787 -0.000033 0.035337 -0.003278 0.012036 0.294278 16 O 0.128023 0.015189 -0.014761 0.007338 -0.004391 0.002302 17 O 0.050728 -0.005114 -0.000971 -0.000891 0.000962 -0.003776 18 H -0.018182 0.002313 0.015738 -0.004179 0.002493 0.001511 19 O -0.491017 -0.015284 0.087930 0.014234 0.006740 -0.002369 20 O -0.130039 -0.017880 0.035484 -0.039118 0.012021 0.001845 13 14 15 16 17 18 1 C 0.000144 0.003519 -0.013890 0.045177 -0.015711 0.007722 2 H 0.001443 0.000105 -0.002324 0.017895 -0.004666 -0.000423 3 H -0.004300 0.002074 -0.001906 -0.005790 0.001629 0.000440 4 H -0.000026 0.000021 -0.000516 0.030284 -0.002458 -0.000057 5 C -0.006874 -0.000355 0.034999 -0.222838 -0.082331 -0.018082 6 H -0.002226 0.001047 0.001522 -0.109269 -0.009628 0.008010 7 C 0.006526 0.021051 -0.053787 0.128023 0.050728 -0.018182 8 H -0.013072 0.008169 -0.000033 0.015189 -0.005114 0.002313 9 C 0.027747 -0.094768 0.035337 -0.014761 -0.000971 0.015738 10 H 0.019331 -0.040277 -0.003278 0.007338 -0.000891 -0.004179 11 H -0.005737 -0.011521 0.012036 -0.004391 0.000962 0.002493 12 C 0.353157 0.519696 0.294278 0.002302 -0.003776 0.001511 13 H 0.373461 -0.027533 0.004517 0.000056 0.000050 0.000005 14 H -0.027533 0.482246 -0.035143 -0.000183 -0.000054 -0.000030 15 H 0.004517 -0.035143 0.412934 -0.000138 -0.000526 0.000290 16 O 0.000056 -0.000183 -0.000138 8.692541 -0.212060 0.012011 17 O 0.000050 -0.000054 -0.000526 -0.212060 8.798870 0.084067 18 H 0.000005 -0.000030 0.000290 0.012011 0.084067 0.483389 19 O 0.001708 -0.002989 0.003041 -0.010464 0.035831 0.032794 20 O -0.001388 0.001421 -0.000180 0.037114 -0.216091 0.063163 19 20 1 C 0.013057 -0.000431 2 H 0.002003 -0.001465 3 H 0.003300 0.002021 4 H -0.002040 -0.001449 5 C 0.160915 0.031977 6 H 0.012538 0.012300 7 C -0.491017 -0.130039 8 H -0.015284 -0.017880 9 C 0.087930 0.035484 10 H 0.014234 -0.039118 11 H 0.006740 0.012021 12 C -0.002369 0.001845 13 H 0.001708 -0.001388 14 H -0.002989 0.001421 15 H 0.003041 -0.000180 16 O -0.010464 0.037114 17 O 0.035831 -0.216091 18 H 0.032794 0.063163 19 O 8.804330 -0.219231 20 O -0.219231 8.857863 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003772 0.002717 -0.002708 0.003760 -0.002075 -0.001775 2 H 0.002717 -0.002860 0.001211 -0.000007 -0.001698 -0.000162 3 H -0.002708 0.001211 0.000788 -0.002927 0.004000 -0.000252 4 H 0.003760 -0.000007 -0.002927 0.008555 -0.010941 0.000574 5 C -0.002075 -0.001698 0.004000 -0.010941 0.003170 -0.005130 6 H -0.001775 -0.000162 -0.000252 0.000574 -0.005130 0.005048 7 C -0.001852 -0.000349 0.001512 -0.001998 -0.004119 0.005019 8 H -0.003155 0.000865 -0.000123 -0.000705 0.003294 0.000787 9 C 0.001146 0.000393 -0.000355 0.000932 -0.003452 0.000178 10 H -0.001705 -0.000111 0.000080 -0.000279 0.006144 -0.000798 11 H 0.000015 0.000013 0.000054 0.000024 0.002730 -0.000155 12 C -0.000597 0.000065 0.000332 -0.000508 0.000905 -0.000601 13 H -0.000113 -0.000040 0.000089 0.000021 0.000426 -0.000001 14 H 0.000906 0.000112 0.000027 0.000102 -0.003046 0.000322 15 H -0.001924 -0.000102 -0.000103 -0.001054 0.006268 -0.001414 16 O 0.004997 -0.000182 -0.001504 0.007171 -0.011871 -0.000450 17 O 0.001248 0.000046 0.000245 -0.000877 -0.000551 -0.000354 18 H -0.002426 -0.000010 -0.000072 -0.000291 0.005846 -0.000372 19 O 0.002806 0.000196 -0.000433 0.001031 -0.004135 0.000421 20 O -0.002279 -0.000219 0.000131 -0.000646 0.002531 0.000843 7 8 9 10 11 12 1 C -0.001852 -0.003155 0.001146 -0.001705 0.000015 -0.000597 2 H -0.000349 0.000865 0.000393 -0.000111 0.000013 0.000065 3 H 0.001512 -0.000123 -0.000355 0.000080 0.000054 0.000332 4 H -0.001998 -0.000705 0.000932 -0.000279 0.000024 -0.000508 5 C -0.004119 0.003294 -0.003452 0.006144 0.002730 0.000905 6 H 0.005019 0.000787 0.000178 -0.000798 -0.000155 -0.000601 7 C 0.006890 -0.002932 0.011791 -0.011841 0.001472 -0.002701 8 H -0.002932 0.000651 -0.002687 0.001322 0.000111 0.000610 9 C 0.011791 -0.002687 0.003374 -0.005979 -0.003502 0.000900 10 H -0.011841 0.001322 -0.005979 0.012887 -0.001121 0.001776 11 H 0.001472 0.000111 -0.003502 -0.001121 0.001881 0.000863 12 C -0.002701 0.000610 0.000900 0.001776 0.000863 0.000074 13 H 0.000589 0.000564 -0.001359 -0.000604 -0.000333 0.000868 14 H 0.001591 -0.000711 0.004861 -0.003043 -0.000288 -0.001742 15 H -0.003904 0.000869 -0.004387 0.003517 0.000598 -0.000980 16 O -0.009073 0.002873 0.001431 -0.000265 0.000149 0.000238 17 O 0.015073 -0.001248 -0.001679 -0.000317 -0.000090 -0.000725 18 H -0.000498 -0.001300 -0.002702 -0.000718 -0.000184 -0.000440 19 O -0.003785 0.003801 -0.010158 0.002897 -0.001573 0.000479 20 O 0.003417 0.002874 0.005851 -0.002886 0.000076 0.001153 13 14 15 16 17 18 1 C -0.000113 0.000906 -0.001924 0.004997 0.001248 -0.002426 2 H -0.000040 0.000112 -0.000102 -0.000182 0.000046 -0.000010 3 H 0.000089 0.000027 -0.000103 -0.001504 0.000245 -0.000072 4 H 0.000021 0.000102 -0.001054 0.007171 -0.000877 -0.000291 5 C 0.000426 -0.003046 0.006268 -0.011871 -0.000551 0.005846 6 H -0.000001 0.000322 -0.001414 -0.000450 -0.000354 -0.000372 7 C 0.000589 0.001591 -0.003904 -0.009073 0.015073 -0.000498 8 H 0.000564 -0.000711 0.000869 0.002873 -0.001248 -0.001300 9 C -0.001359 0.004861 -0.004387 0.001431 -0.001679 -0.002702 10 H -0.000604 -0.003043 0.003517 -0.000265 -0.000317 -0.000718 11 H -0.000333 -0.000288 0.000598 0.000149 -0.000090 -0.000184 12 C 0.000868 -0.001742 -0.000980 0.000238 -0.000725 -0.000440 13 H -0.001016 0.001523 -0.000358 0.000029 0.000013 -0.000010 14 H 0.001523 0.005413 -0.005544 0.000016 0.000069 -0.000026 15 H -0.000358 -0.005544 0.008436 -0.000438 -0.000165 0.000001 16 O 0.000029 0.000016 -0.000438 0.265664 -0.071855 -0.003248 17 O 0.000013 0.000069 -0.000165 -0.071855 0.450703 0.022763 18 H -0.000010 -0.000026 0.000001 -0.003248 0.022763 -0.110921 19 O -0.000092 -0.000299 0.000215 -0.029151 0.026250 -0.004617 20 O 0.000123 0.000168 0.000264 0.021514 -0.076013 0.026882 19 20 1 C 0.002806 -0.002279 2 H 0.000196 -0.000219 3 H -0.000433 0.000131 4 H 0.001031 -0.000646 5 C -0.004135 0.002531 6 H 0.000421 0.000843 7 C -0.003785 0.003417 8 H 0.003801 0.002874 9 C -0.010158 0.005851 10 H 0.002897 -0.002886 11 H -0.001573 0.000076 12 C 0.000479 0.001153 13 H -0.000092 0.000123 14 H -0.000299 0.000168 15 H 0.000215 0.000264 16 O -0.029151 0.021514 17 O 0.026250 -0.076013 18 H -0.004617 0.026882 19 O 0.268529 -0.076482 20 O -0.076482 0.453119 Mulliken charges and spin densities: 1 2 1 C -1.105120 0.000757 2 H 0.232977 -0.000121 3 H 0.340280 -0.000007 4 H 0.188219 0.001936 5 C 0.587219 -0.011705 6 H 0.445665 0.001729 7 C 0.426410 0.004302 8 H 0.422323 0.005759 9 C -0.470199 -0.005402 10 H 0.250446 -0.001042 11 H 0.232712 0.000742 12 C -0.948348 -0.000031 13 H 0.273009 0.000320 14 H 0.173502 0.000409 15 H 0.312766 -0.000206 16 O -0.408039 0.176045 17 O -0.417859 0.362537 18 H 0.327005 -0.072343 19 O -0.435029 0.175900 20 O -0.427939 0.360422 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.343644 0.002566 5 C 1.032884 -0.009977 7 C 0.848732 0.010061 9 C 0.012959 -0.005703 12 C -0.189071 0.000492 16 O -0.408039 0.176045 17 O -0.090854 0.290194 19 O -0.435029 0.175900 20 O -0.427939 0.360422 APT charges: 1 1 C -2.340427 2 H 0.574165 3 H 0.581822 4 H 0.720263 5 C 0.231992 6 H 0.708110 7 C -0.154075 8 H 0.670740 9 C -0.917979 10 H 0.459804 11 H 0.717403 12 C -2.282572 13 H 0.652217 14 H 0.862303 15 H 0.470249 16 O -0.203154 17 O -0.551982 18 H 0.555800 19 O -0.226045 20 O -0.528633 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.464177 5 C 0.940102 7 C 0.516664 9 C 0.259228 12 C -0.297803 16 O -0.203154 17 O 0.003818 19 O -0.226045 20 O -0.528633 Electronic spatial extent (au): = 1295.0862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1738 Y= 1.9432 Z= -0.2888 Tot= 4.6130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5889 YY= -55.8770 ZZ= -54.2990 XY= -0.6235 XZ= 0.6193 YZ= 1.2210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3339 YY= 0.3780 ZZ= 1.9560 XY= -0.6235 XZ= 0.6193 YZ= 1.2210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7447 YYY= 6.3054 ZZZ= 1.4162 XYY= -0.8812 XXY= -8.5467 XXZ= 0.4972 XZZ= -3.4828 YZZ= -0.7149 YYZ= -1.9177 XYZ= -1.3222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.1504 YYYY= -580.9075 ZZZZ= -162.1268 XXXY= 4.8087 XXXZ= -1.7803 YYYX= -11.1160 YYYZ= -4.2465 ZZZX= 6.7524 ZZZY= 2.2482 XXYY= -245.4687 XXZZ= -176.9232 YYZZ= -121.8452 XXYZ= 4.4516 YYXZ= 5.1495 ZZXY= 1.2879 N-N= 5.154335589892D+02 E-N=-2.197123104669D+03 KE= 4.946404778903D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.150 -6.076 110.535 11.410 -0.399 91.841 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00027 -0.30426 -0.10857 -0.10149 2 H(1) -0.00005 -0.21648 -0.07725 -0.07221 3 H(1) 0.00014 0.63609 0.22697 0.21218 4 H(1) 0.00030 1.33953 0.47798 0.44682 5 C(13) -0.00041 -0.46454 -0.16576 -0.15495 6 H(1) -0.00001 -0.06259 -0.02234 -0.02088 7 C(13) 0.00239 2.68980 0.95979 0.89722 8 H(1) -0.00038 -1.70165 -0.60719 -0.56761 9 C(13) -0.00194 -2.17984 -0.77782 -0.72712 10 H(1) 0.00032 1.43992 0.51380 0.48031 11 H(1) 0.00036 1.62787 0.58086 0.54300 12 C(13) -0.00024 -0.26604 -0.09493 -0.08874 13 H(1) 0.00011 0.49040 0.17499 0.16358 14 H(1) 0.00008 0.36536 0.13037 0.12187 15 H(1) 0.00003 0.13467 0.04805 0.04492 16 O(17) 0.02543 -15.41253 -5.49958 -5.14107 17 O(17) -0.00810 4.90851 1.75148 1.63730 18 H(1) -0.02617 -116.98097 -41.74172 -39.02065 19 O(17) 0.02709 -16.42243 -5.85993 -5.47793 20 O(17) -0.01071 6.48978 2.31572 2.16476 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002862 0.000536 -0.003398 2 Atom -0.000089 0.001504 -0.001416 3 Atom 0.001488 0.000329 -0.001817 4 Atom -0.000547 0.003628 -0.003081 5 Atom 0.005123 0.000212 -0.005335 6 Atom 0.005504 -0.002666 -0.002838 7 Atom 0.006792 -0.001527 -0.005265 8 Atom 0.003347 0.000441 -0.003788 9 Atom 0.004970 -0.005521 0.000551 10 Atom 0.005719 -0.003959 -0.001760 11 Atom 0.006598 -0.002886 -0.003712 12 Atom 0.002451 -0.001312 -0.001140 13 Atom 0.001947 -0.000750 -0.001197 14 Atom 0.001732 -0.000855 -0.000877 15 Atom 0.001829 -0.000716 -0.001113 16 Atom -0.430135 0.497507 -0.067373 17 Atom -0.697643 0.898989 -0.201346 18 Atom -0.023047 0.093289 -0.070243 19 Atom 0.220629 0.288471 -0.509100 20 Atom 0.273790 0.545143 -0.818933 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004902 0.002190 0.000408 2 Atom 0.003176 0.002409 0.002378 3 Atom 0.002346 0.000086 -0.000003 4 Atom 0.003763 -0.000123 -0.000630 5 Atom 0.005495 -0.001595 -0.003546 6 Atom 0.003244 -0.007016 -0.003091 7 Atom 0.001847 0.002437 -0.006044 8 Atom 0.004874 0.005891 0.003217 9 Atom 0.001798 -0.003266 -0.000571 10 Atom 0.000709 -0.004893 -0.000229 11 Atom -0.001718 0.000213 -0.000016 12 Atom 0.000796 -0.000877 -0.000273 13 Atom 0.000909 0.000267 0.000050 14 Atom 0.000179 -0.000560 -0.000083 15 Atom 0.001055 -0.000915 -0.000410 16 Atom -0.179706 0.101981 -0.674965 17 Atom -0.485208 0.288410 -1.042350 18 Atom -0.112814 0.038362 -0.046153 19 Atom -0.709674 -0.019743 -0.006963 20 Atom -1.226537 -0.033988 0.032141 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.617 -0.220 -0.206 -0.4956 0.4125 0.7643 1 C(13) Bbb -0.0025 -0.337 -0.120 -0.112 -0.3778 0.6900 -0.6174 Bcc 0.0071 0.954 0.340 0.318 0.7821 0.5947 0.1861 Baa -0.0033 -1.735 -0.619 -0.579 -0.6187 0.0204 0.7854 2 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 -0.5380 0.7175 -0.4424 Bcc 0.0056 2.985 1.065 0.996 0.5726 0.6962 0.4329 Baa -0.0018 -0.975 -0.348 -0.325 -0.1153 0.1269 0.9852 3 H(1) Bbb -0.0015 -0.800 -0.285 -0.267 -0.6057 0.7771 -0.1710 Bcc 0.0033 1.775 0.633 0.592 0.7873 0.6164 0.0128 Baa -0.0032 -1.719 -0.613 -0.573 -0.3326 0.2659 0.9048 4 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 0.7966 -0.4343 0.4205 Bcc 0.0059 3.140 1.120 1.047 0.5048 0.8606 -0.0673 Baa -0.0072 -0.962 -0.343 -0.321 -0.1096 0.4954 0.8617 5 C(13) Bbb -0.0023 -0.303 -0.108 -0.101 -0.5927 0.6633 -0.4568 Bcc 0.0094 1.265 0.451 0.422 0.7979 0.5608 -0.2210 Baa -0.0072 -3.829 -1.366 -1.277 0.4003 0.3045 0.8643 6 H(1) Bbb -0.0037 -1.985 -0.708 -0.662 -0.4132 0.9018 -0.1263 Bcc 0.0109 5.814 2.074 1.939 0.8179 0.3066 -0.4868 Baa -0.0103 -1.378 -0.492 -0.460 -0.1764 0.5846 0.7919 7 C(13) Bbb 0.0029 0.393 0.140 0.131 -0.0088 0.8035 -0.5952 Bcc 0.0073 0.985 0.351 0.329 0.9843 0.1119 0.1366 Baa -0.0071 -3.810 -1.359 -1.271 -0.4598 -0.0796 0.8844 8 H(1) Bbb -0.0030 -1.612 -0.575 -0.538 -0.4893 0.8539 -0.1775 Bcc 0.0102 5.422 1.935 1.808 0.7410 0.5144 0.4316 Baa -0.0058 -0.781 -0.279 -0.261 -0.1629 0.9866 0.0050 9 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.4529 0.0703 0.8888 Bcc 0.0070 0.936 0.334 0.312 0.8765 0.1470 -0.4583 Baa -0.0042 -2.258 -0.806 -0.753 0.4226 -0.4322 0.7967 10 H(1) Bbb -0.0040 -2.108 -0.752 -0.703 0.1427 0.8998 0.4124 Bcc 0.0082 4.366 1.558 1.456 0.8950 0.0606 -0.4419 Baa -0.0037 -1.983 -0.708 -0.661 -0.0266 -0.0364 0.9990 11 H(1) Bbb -0.0032 -1.700 -0.607 -0.567 0.1719 0.9843 0.0404 Bcc 0.0069 3.683 1.314 1.229 0.9848 -0.1728 0.0200 Baa -0.0015 -0.204 -0.073 -0.068 -0.0765 0.8858 0.4577 12 C(13) Bbb -0.0013 -0.175 -0.062 -0.058 0.2900 -0.4194 0.8602 Bcc 0.0028 0.379 0.135 0.126 0.9540 0.1985 -0.2248 Baa -0.0012 -0.652 -0.233 -0.218 -0.1183 0.1230 0.9853 13 H(1) Bbb -0.0010 -0.546 -0.195 -0.182 -0.2768 0.9489 -0.1516 Bcc 0.0022 1.198 0.428 0.400 0.9536 0.2907 0.0782 Baa -0.0010 -0.537 -0.192 -0.179 0.1711 0.3092 0.9355 14 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 -0.1286 0.9484 -0.2899 Bcc 0.0019 0.993 0.354 0.331 0.9768 0.0707 -0.2020 Baa -0.0014 -0.751 -0.268 -0.250 0.1672 0.3011 0.9388 15 H(1) Bbb -0.0011 -0.576 -0.206 -0.192 -0.3923 0.8939 -0.2168 Bcc 0.0025 1.327 0.473 0.443 0.9045 0.3321 -0.2676 Baa -0.5201 37.637 13.430 12.554 0.2336 0.5658 0.7908 16 O(17) Bbb -0.4568 33.054 11.794 11.026 0.9615 -0.0132 -0.2746 Bcc 0.9769 -70.690 -25.224 -23.580 -0.1449 0.8245 -0.5470 Baa -0.8349 60.416 21.558 20.153 0.8076 0.4530 0.3775 17 O(17) Bbb -0.8275 59.877 21.366 19.973 -0.5419 0.3175 0.7782 Bcc 1.6624 -120.294 -42.924 -40.126 -0.2326 0.8331 -0.5019 Baa -0.0974 -51.980 -18.548 -17.339 0.7768 0.3296 -0.5366 18 H(1) Bbb -0.0789 -42.118 -15.029 -14.049 0.3661 0.4570 0.8106 Bcc 0.1764 94.098 33.576 31.388 -0.5125 0.8261 -0.2343 Baa -0.5153 37.286 13.305 12.437 0.2254 0.2073 0.9519 19 O(17) Bbb -0.4498 32.547 11.613 10.856 0.6877 0.6582 -0.3062 Bcc 0.9651 -69.833 -24.918 -23.294 -0.6901 0.7237 0.0058 Baa -0.8267 59.821 21.346 19.954 0.6559 0.5749 0.4892 20 O(17) Bbb -0.8176 59.164 21.111 19.735 -0.3535 -0.3387 0.8720 Bcc 1.6444 -118.985 -42.457 -39.689 -0.6670 0.7448 0.0189 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052524 -0.001054508 -0.000415467 2 1 0.000656008 -0.001206347 -0.003591145 3 1 -0.003339386 -0.001105441 0.000432909 4 1 0.001690491 -0.003260118 0.001786050 5 6 -0.006218281 0.000392534 0.001763028 6 1 0.000660256 -0.000166117 0.003107185 7 6 -0.004450477 -0.004517870 0.000425192 8 1 -0.000468233 -0.000343521 -0.003194950 9 6 -0.000227478 0.000827027 0.000351596 10 1 0.000969149 0.001900381 0.003064410 11 1 -0.001179891 0.003379673 -0.002037031 12 6 -0.000647941 -0.000251471 0.000230638 13 1 -0.002067463 -0.001607760 -0.003021388 14 1 -0.003329549 0.002081779 0.001681883 15 1 -0.000132573 -0.002784106 0.002546062 16 8 0.000045050 -0.010619408 -0.012992209 17 8 0.013461688 0.004146294 0.013529056 18 1 0.001541175 0.001256090 0.000831194 19 8 -0.002124865 -0.000397607 -0.017388571 20 8 0.005109798 0.013330498 0.012891557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017388571 RMS 0.005121499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019516629 RMS 0.003869296 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15213 0.00131 0.00184 0.00219 0.00258 Eigenvalues --- 0.00359 0.02280 0.03229 0.03332 0.03670 Eigenvalues --- 0.03822 0.04252 0.04333 0.04403 0.04463 Eigenvalues --- 0.04607 0.04941 0.05606 0.06677 0.07152 Eigenvalues --- 0.07252 0.08438 0.10617 0.11229 0.11946 Eigenvalues --- 0.12326 0.12940 0.13923 0.14409 0.15722 Eigenvalues --- 0.15986 0.17327 0.19997 0.20522 0.21952 Eigenvalues --- 0.23134 0.23441 0.24185 0.25557 0.27723 Eigenvalues --- 0.28367 0.29585 0.30700 0.32432 0.32635 Eigenvalues --- 0.32845 0.32907 0.33151 0.33250 0.33377 Eigenvalues --- 0.33608 0.33633 0.34060 0.40034 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65581 0.65357 0.23630 -0.23310 -0.07179 R10 D43 D46 A35 A14 1 0.07035 0.06057 0.05746 0.04880 0.03407 RFO step: Lambda0=2.848030978D-10 Lambda=-4.63457134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03842064 RMS(Int)= 0.00031190 Iteration 2 RMS(Cart)= 0.00038041 RMS(Int)= 0.00004619 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 -0.00378 0.00000 -0.01074 -0.01074 2.06006 R2 2.06846 -0.00344 0.00000 -0.01135 -0.01135 2.05710 R3 2.06781 -0.00406 0.00000 -0.01157 -0.01157 2.05623 R4 2.87685 -0.00678 0.00000 -0.01940 -0.01940 2.85746 R5 2.06855 -0.00303 0.00000 -0.00724 -0.00724 2.06130 R6 2.92574 -0.00791 0.00000 -0.01751 -0.01755 2.90819 R7 2.77014 -0.01051 0.00000 -0.03739 -0.03740 2.73274 R8 2.07311 -0.00314 0.00000 -0.00869 -0.00869 2.06442 R9 2.88956 -0.00792 0.00000 -0.02102 -0.02102 2.86855 R10 2.76750 -0.01095 0.00000 -0.03755 -0.03756 2.72994 R11 2.07147 -0.00368 0.00000 -0.01059 -0.01059 2.06088 R12 2.07307 -0.00411 0.00000 -0.01184 -0.01184 2.06122 R13 2.90060 -0.00664 0.00000 -0.02053 -0.02053 2.88008 R14 2.07377 -0.00393 0.00000 -0.01121 -0.01121 2.06255 R15 2.06999 -0.00426 0.00000 -0.01275 -0.01275 2.05724 R16 2.07155 -0.00366 0.00000 -0.01067 -0.01067 2.06088 R17 2.61047 -0.01952 0.00000 -0.05232 -0.05232 2.55814 R18 2.25220 -0.00717 0.00000 -0.02840 -0.02837 2.22383 R19 2.27043 -0.00706 0.00000 -0.02876 -0.02872 2.24171 R20 2.61498 -0.01927 0.00000 -0.05387 -0.05387 2.56111 A1 1.88937 0.00062 0.00000 -0.00007 -0.00009 1.88928 A2 1.89403 0.00066 0.00000 0.00388 0.00388 1.89791 A3 1.92692 -0.00069 0.00000 -0.00498 -0.00499 1.92193 A4 1.89520 0.00069 0.00000 0.00307 0.00308 1.89828 A5 1.93195 -0.00099 0.00000 -0.00426 -0.00427 1.92767 A6 1.92537 -0.00022 0.00000 0.00259 0.00260 1.92797 A7 1.94530 0.00041 0.00000 -0.00051 -0.00065 1.94465 A8 1.98508 -0.00191 0.00000 -0.00808 -0.00807 1.97701 A9 1.84320 0.00122 0.00000 0.01266 0.01269 1.85589 A10 1.94556 0.00043 0.00000 -0.00743 -0.00746 1.93810 A11 1.85368 0.00021 0.00000 0.00784 0.00783 1.86151 A12 1.88196 -0.00018 0.00000 -0.00215 -0.00220 1.87976 A13 1.90278 0.00030 0.00000 -0.00306 -0.00315 1.89963 A14 2.02851 -0.00254 0.00000 -0.01621 -0.01621 2.01230 A15 1.90614 0.00077 0.00000 -0.00072 -0.00075 1.90539 A16 1.92872 0.00072 0.00000 -0.00187 -0.00207 1.92664 A17 1.75194 0.00009 0.00000 0.01388 0.01387 1.76581 A18 1.92545 0.00107 0.00000 0.01227 0.01230 1.93775 A19 1.89446 0.00094 0.00000 -0.00169 -0.00178 1.89268 A20 1.86792 0.00115 0.00000 0.00891 0.00895 1.87688 A21 1.99936 -0.00385 0.00000 -0.01696 -0.01699 1.98237 A22 1.86086 -0.00034 0.00000 0.00433 0.00431 1.86517 A23 1.92385 0.00101 0.00000 -0.00010 -0.00021 1.92365 A24 1.91167 0.00131 0.00000 0.00714 0.00719 1.91886 A25 1.95063 -0.00069 0.00000 -0.00435 -0.00438 1.94625 A26 1.91867 0.00007 0.00000 0.00595 0.00596 1.92463 A27 1.96055 -0.00108 0.00000 -0.00890 -0.00892 1.95163 A28 1.87573 0.00056 0.00000 0.00445 0.00446 1.88019 A29 1.88475 0.00063 0.00000 -0.00036 -0.00041 1.88434 A30 1.86974 0.00064 0.00000 0.00401 0.00403 1.87376 A31 1.92632 -0.00268 0.00000 0.00083 0.00082 1.92714 A32 1.76889 0.00011 0.00000 0.00966 0.00967 1.77856 A33 2.82193 0.00017 0.00000 -0.01252 -0.01251 2.80942 A34 1.94423 -0.00319 0.00000 -0.00122 -0.00128 1.94295 A35 1.79350 0.00078 0.00000 0.00851 0.00854 1.80204 D1 2.99575 0.00075 0.00000 0.01026 0.01026 3.00602 D2 -1.07001 0.00010 0.00000 -0.00699 -0.00696 -1.07697 D3 0.99020 -0.00039 0.00000 -0.00589 -0.00594 0.98426 D4 -1.19565 0.00044 0.00000 0.00419 0.00421 -1.19144 D5 1.02177 -0.00021 0.00000 -0.01306 -0.01301 1.00876 D6 3.08198 -0.00069 0.00000 -0.01195 -0.01200 3.06998 D7 0.90240 0.00051 0.00000 0.00697 0.00697 0.90937 D8 3.11982 -0.00014 0.00000 -0.01029 -0.01025 3.10957 D9 -1.10316 -0.00062 0.00000 -0.00918 -0.00923 -1.11239 D10 0.47678 0.00014 0.00000 -0.01581 -0.01579 0.46099 D11 -1.71631 0.00089 0.00000 0.00194 0.00192 -1.71439 D12 2.37535 0.00076 0.00000 -0.00149 -0.00154 2.37382 D13 2.69407 -0.00052 0.00000 -0.02946 -0.02940 2.66467 D14 0.50098 0.00023 0.00000 -0.01171 -0.01168 0.48929 D15 -1.69054 0.00010 0.00000 -0.01514 -0.01515 -1.70568 D16 -1.56097 -0.00014 0.00000 -0.02537 -0.02535 -1.58632 D17 2.52913 0.00061 0.00000 -0.00762 -0.00764 2.52149 D18 0.33761 0.00048 0.00000 -0.01105 -0.01110 0.32651 D19 2.57665 0.00077 0.00000 0.01283 0.01287 2.58952 D20 0.50892 -0.00038 0.00000 0.00357 0.00353 0.51245 D21 -1.57847 -0.00090 0.00000 0.00918 0.00922 -1.56924 D22 -1.05882 -0.00001 0.00000 -0.01162 -0.01157 -1.07039 D23 -3.06110 -0.00066 0.00000 -0.02037 -0.02031 -3.08141 D24 1.09942 -0.00069 0.00000 -0.02505 -0.02495 1.07446 D25 3.04445 0.00100 0.00000 0.00715 0.00712 3.05157 D26 1.04217 0.00035 0.00000 -0.00161 -0.00163 1.04054 D27 -1.08050 0.00031 0.00000 -0.00629 -0.00627 -1.08677 D28 1.12289 -0.00007 0.00000 -0.01496 -0.01504 1.10786 D29 -0.87938 -0.00071 0.00000 -0.02371 -0.02378 -0.90317 D30 -3.00206 -0.00075 0.00000 -0.02839 -0.02842 -3.03048 D31 1.13772 0.00005 0.00000 0.00743 0.00745 1.14517 D32 3.13615 0.00070 0.00000 0.01023 0.01016 -3.13688 D33 -1.11215 0.00198 0.00000 0.01991 0.01997 -1.09218 D34 0.96474 -0.00004 0.00000 0.00137 0.00137 0.96611 D35 3.04605 0.00028 0.00000 0.00810 0.00808 3.05414 D36 -1.15697 0.00043 0.00000 0.01141 0.01137 -1.14560 D37 3.10717 -0.00083 0.00000 -0.01335 -0.01333 3.09384 D38 -1.09470 -0.00052 0.00000 -0.00663 -0.00661 -1.10132 D39 0.98546 -0.00036 0.00000 -0.00331 -0.00332 0.98213 D40 -1.13382 0.00012 0.00000 -0.00391 -0.00388 -1.13770 D41 0.94750 0.00043 0.00000 0.00282 0.00283 0.95033 D42 3.02766 0.00059 0.00000 0.00613 0.00612 3.03378 D43 1.09556 0.00042 0.00000 0.00185 0.00176 1.09732 D44 -0.06330 0.00040 0.00000 0.01962 0.01959 -0.04370 D45 0.25231 0.00020 0.00000 -0.02192 -0.02191 0.23040 D46 -1.29379 0.00035 0.00000 0.00125 0.00139 -1.29241 Item Value Threshold Converged? Maximum Force 0.019517 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.164999 0.001800 NO RMS Displacement 0.038390 0.001200 NO Predicted change in Energy=-2.370300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360993 2.246098 0.284308 2 1 0 0.140453 2.394838 1.341493 3 1 0 1.439718 2.303178 0.149827 4 1 0 -0.105679 3.046556 -0.286190 5 6 0 -0.157639 0.900642 -0.170906 6 1 0 -0.071214 0.785443 -1.252152 7 6 0 0.494711 -0.283175 0.564882 8 1 0 0.829903 0.054186 1.548382 9 6 0 1.631965 -0.961151 -0.177570 10 1 0 1.241348 -1.365476 -1.112064 11 1 0 1.956545 -1.811230 0.423890 12 6 0 2.813641 -0.039658 -0.455567 13 1 0 3.191242 0.414915 0.462070 14 1 0 3.630123 -0.599444 -0.908493 15 1 0 2.548299 0.763279 -1.144209 16 8 0 -1.570697 0.884387 0.136045 17 8 0 -2.242174 0.135494 -0.769943 18 1 0 -1.775438 -0.930872 -0.597098 19 8 0 -0.527527 -1.236637 0.929388 20 8 0 -1.090566 -1.799046 -0.167640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090138 0.000000 3 H 1.088573 1.765378 0.000000 4 H 1.088111 1.770500 1.769456 0.000000 5 C 1.512102 2.146819 2.149774 2.149637 0.000000 6 H 2.163568 3.059730 2.559683 2.459045 1.090795 7 C 2.548297 2.810760 2.784695 3.488825 1.538950 8 H 2.573370 2.448835 2.717681 3.632526 2.155847 9 C 3.480681 3.974270 3.286333 4.369545 2.582440 10 H 3.970937 4.622972 3.884680 4.686425 2.824577 11 H 4.362015 4.672387 4.155788 5.324948 3.489672 12 C 3.433304 4.037590 2.782633 4.251569 3.129489 13 H 3.375669 3.741764 2.594392 4.284288 3.442615 14 H 4.495229 5.119175 3.787231 5.257070 4.140221 15 H 3.003951 3.826019 2.296686 3.604602 2.878939 16 O 2.368051 2.581202 3.328026 2.645664 1.446104 17 O 3.513200 3.903807 4.370487 3.643200 2.299909 18 H 3.928658 4.299898 4.621061 4.324893 2.480596 19 O 3.651717 3.715324 4.124082 4.472284 2.432164 20 O 4.321397 4.624019 4.830255 4.946102 2.856340 6 7 8 9 10 6 H 0.000000 7 C 2.182620 0.000000 8 H 3.031458 1.092445 0.000000 9 C 2.665733 1.517970 2.157109 0.000000 10 H 2.523667 2.130961 3.043468 1.090569 0.000000 11 H 3.696436 2.119385 2.452261 1.090753 1.751959 12 C 3.104469 2.545202 2.821318 1.524070 2.158909 13 H 3.703980 2.787325 2.624142 2.175785 3.074049 14 H 3.966851 3.478745 3.782155 2.158174 2.516842 15 H 2.621830 2.869369 3.271963 2.178925 2.498150 16 O 2.045808 2.411019 2.906340 3.709638 3.811464 17 O 2.316900 3.073692 3.849532 4.069703 3.808527 18 H 2.505836 2.631215 3.515854 3.433267 3.091128 19 O 3.009343 1.444619 1.972814 2.442264 2.704264 20 O 2.982420 2.312479 3.172917 2.848568 2.552987 11 12 13 14 15 11 H 0.000000 12 C 2.155581 0.000000 13 H 2.545910 1.091456 0.000000 14 H 2.458563 1.088643 1.760676 0.000000 15 H 3.072003 1.090569 1.764898 1.755824 0.000000 16 O 4.448668 4.519545 4.796120 5.508297 4.315072 17 O 4.779562 5.068607 5.578346 5.919729 4.845907 18 H 3.968016 4.676959 5.253656 5.424657 4.675915 19 O 2.599289 3.809759 4.095761 4.590193 4.214282 20 O 3.104020 4.291991 4.861280 4.926744 4.556373 16 17 18 19 20 16 O 0.000000 17 O 1.353712 0.000000 18 H 1.968396 1.176798 0.000000 19 O 2.493259 2.776775 1.995228 0.000000 20 O 2.742912 2.330540 1.186260 1.355281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399801 2.235105 0.300664 2 1 0 0.183862 2.380682 1.359238 3 1 0 1.479239 2.271769 0.164793 4 1 0 -0.051793 3.048671 -0.263392 5 6 0 -0.146076 0.903442 -0.163173 6 1 0 -0.063598 0.794225 -1.245348 7 6 0 0.483817 -0.298245 0.563152 8 1 0 0.827126 0.025431 1.548449 9 6 0 1.606285 -0.993322 -0.185960 10 1 0 1.206310 -1.383198 -1.122634 11 1 0 1.914879 -1.853904 0.408943 12 6 0 2.805558 -0.093456 -0.459412 13 1 0 3.193488 0.347033 0.460781 14 1 0 3.610098 -0.666071 -0.917637 15 1 0 2.555124 0.719439 -1.141925 16 8 0 -1.558709 0.912990 0.146007 17 8 0 -2.246269 0.183980 -0.764126 18 1 0 -1.800486 -0.892616 -0.599591 19 8 0 -0.556551 -1.233843 0.922619 20 8 0 -1.132292 -1.777202 -0.177413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0921274 1.4134206 0.9810077 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 521.9110750529 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 = 521.8982947791 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001944 0.000466 0.010546 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832374157 A.U. after 19 cycles NFock= 19 Conv=0.76D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011005 0.000201640 0.000084257 2 1 -0.000027299 -0.000002153 0.000014543 3 1 -0.000053064 0.000067628 0.000123144 4 1 -0.000011096 0.000012706 -0.000010677 5 6 0.000145051 0.000244828 0.000010240 6 1 0.000124068 0.000046345 0.000011343 7 6 0.000272729 0.000156373 0.000152826 8 1 0.000159421 0.000032063 -0.000068283 9 6 0.000063497 -0.000172305 -0.000046443 10 1 -0.000040296 -0.000015261 0.000010660 11 1 0.000087396 0.000053560 0.000052643 12 6 0.000020701 0.000053801 -0.000122579 13 1 -0.000001502 0.000017725 -0.000008505 14 1 0.000006192 -0.000002313 -0.000033649 15 1 0.000269279 -0.000219603 -0.000103641 16 8 0.000352203 0.000691695 0.000909637 17 8 -0.001069680 -0.000738610 -0.000722733 18 1 0.000240441 0.000066451 -0.000483889 19 8 0.000226821 0.000458009 0.001154310 20 8 -0.000753858 -0.000952582 -0.000923202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154310 RMS 0.000373864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555001 RMS 0.000300646 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.15213 0.00017 0.00164 0.00219 0.00260 Eigenvalues --- 0.00288 0.02281 0.03234 0.03333 0.03670 Eigenvalues --- 0.03823 0.04228 0.04332 0.04410 0.04473 Eigenvalues --- 0.04606 0.04976 0.05604 0.06676 0.07151 Eigenvalues --- 0.07248 0.08442 0.10632 0.11230 0.11950 Eigenvalues --- 0.12325 0.12967 0.13984 0.14412 0.15742 Eigenvalues --- 0.15986 0.17379 0.20158 0.20527 0.21942 Eigenvalues --- 0.23142 0.23431 0.24202 0.25541 0.27855 Eigenvalues --- 0.28486 0.29757 0.30855 0.32433 0.32637 Eigenvalues --- 0.32845 0.32906 0.33153 0.33251 0.33397 Eigenvalues --- 0.33597 0.33704 0.34063 0.41625 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65586 0.65343 0.23637 -0.23363 -0.07192 R10 D43 D46 A35 A14 1 0.07015 0.06026 0.05738 0.04811 0.03393 RFO step: Lambda0=7.095482701D-09 Lambda=-3.06026929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11959228 RMS(Int)= 0.01823266 Iteration 2 RMS(Cart)= 0.01003955 RMS(Int)= 0.00136060 Iteration 3 RMS(Cart)= 0.00025029 RMS(Int)= 0.00133818 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00133818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00002 0.00000 -0.00007 -0.00007 2.05999 R2 2.05710 -0.00006 0.00000 0.00131 0.00131 2.05841 R3 2.05623 0.00002 0.00000 -0.00064 -0.00064 2.05559 R4 2.85746 0.00027 0.00000 0.00004 0.00004 2.85749 R5 2.06130 0.00000 0.00000 0.00082 0.00082 2.06213 R6 2.90819 0.00038 0.00000 0.01200 0.01175 2.91994 R7 2.73274 0.00048 0.00000 -0.00616 -0.00588 2.72686 R8 2.06442 0.00000 0.00000 -0.00079 -0.00079 2.06363 R9 2.86855 0.00055 0.00000 -0.00008 -0.00008 2.86847 R10 2.72994 0.00056 0.00000 -0.00159 -0.00210 2.72783 R11 2.06088 0.00001 0.00000 -0.00132 -0.00132 2.05956 R12 2.06122 0.00001 0.00000 -0.00080 -0.00080 2.06042 R13 2.88008 0.00019 0.00000 0.00042 0.00042 2.88050 R14 2.06255 0.00000 0.00000 -0.00021 -0.00021 2.06234 R15 2.05724 0.00002 0.00000 -0.00056 -0.00056 2.05668 R16 2.06088 -0.00016 0.00000 -0.00037 -0.00037 2.06050 R17 2.55814 0.00155 0.00000 0.00738 0.00791 2.56605 R18 2.22383 0.00016 0.00000 -0.00089 -0.00054 2.22329 R19 2.24171 0.00020 0.00000 -0.00718 -0.00698 2.23473 R20 2.56111 0.00156 0.00000 0.00522 0.00475 2.56586 A1 1.88928 -0.00006 0.00000 -0.00110 -0.00114 1.88814 A2 1.89791 0.00001 0.00000 0.00250 0.00250 1.90042 A3 1.92193 -0.00006 0.00000 -0.00388 -0.00390 1.91803 A4 1.89828 -0.00003 0.00000 0.00225 0.00226 1.90054 A5 1.92767 0.00017 0.00000 -0.00665 -0.00666 1.92101 A6 1.92797 -0.00003 0.00000 0.00693 0.00693 1.93490 A7 1.94465 0.00003 0.00000 -0.00459 -0.00504 1.93962 A8 1.97701 0.00018 0.00000 -0.01174 -0.01003 1.96698 A9 1.85589 -0.00011 0.00000 -0.00240 -0.00141 1.85449 A10 1.93810 -0.00009 0.00000 -0.00203 -0.00276 1.93534 A11 1.86151 0.00002 0.00000 0.00600 0.00624 1.86775 A12 1.87976 -0.00004 0.00000 0.01683 0.01479 1.89456 A13 1.89963 -0.00022 0.00000 -0.00276 -0.00164 1.89800 A14 2.01230 0.00066 0.00000 -0.00657 -0.00649 2.00580 A15 1.90539 -0.00021 0.00000 0.00298 0.00034 1.90573 A16 1.92664 -0.00012 0.00000 -0.00822 -0.00894 1.91771 A17 1.76581 0.00017 0.00000 0.00442 0.00483 1.77064 A18 1.93775 -0.00035 0.00000 0.01142 0.01306 1.95081 A19 1.89268 -0.00026 0.00000 -0.00308 -0.00313 1.88955 A20 1.87688 -0.00035 0.00000 0.00856 0.00856 1.88544 A21 1.98237 0.00098 0.00000 -0.00913 -0.00915 1.97322 A22 1.86517 0.00017 0.00000 0.00569 0.00569 1.87087 A23 1.92365 -0.00030 0.00000 -0.00142 -0.00146 1.92218 A24 1.91886 -0.00029 0.00000 0.00044 0.00046 1.91932 A25 1.94625 0.00001 0.00000 0.00075 0.00074 1.94700 A26 1.92463 -0.00008 0.00000 0.00023 0.00023 1.92486 A27 1.95163 0.00024 0.00000 0.00144 0.00144 1.95307 A28 1.88019 0.00001 0.00000 -0.00012 -0.00012 1.88007 A29 1.88434 -0.00003 0.00000 -0.00070 -0.00070 1.88364 A30 1.87376 -0.00017 0.00000 -0.00177 -0.00177 1.87199 A31 1.92714 0.00023 0.00000 0.00263 0.00068 1.92783 A32 1.77856 0.00007 0.00000 0.00994 0.00495 1.78351 A33 2.80942 -0.00011 0.00000 0.01039 0.00491 2.81433 A34 1.94295 0.00032 0.00000 0.00378 0.00038 1.94333 A35 1.80204 -0.00014 0.00000 0.00229 -0.00473 1.79731 D1 3.00602 -0.00006 0.00000 -0.02708 -0.02697 2.97905 D2 -1.07697 -0.00001 0.00000 -0.04295 -0.04255 -1.11952 D3 0.98426 -0.00003 0.00000 -0.03047 -0.03100 0.95326 D4 -1.19144 -0.00006 0.00000 -0.03511 -0.03498 -1.22642 D5 1.00876 -0.00002 0.00000 -0.05098 -0.05056 0.95820 D6 3.06998 -0.00004 0.00000 -0.03850 -0.03901 3.03097 D7 0.90937 -0.00001 0.00000 -0.03212 -0.03201 0.87736 D8 3.10957 0.00003 0.00000 -0.04800 -0.04759 3.06198 D9 -1.11239 0.00001 0.00000 -0.03551 -0.03604 -1.14843 D10 0.46099 -0.00017 0.00000 -0.14998 -0.14985 0.31114 D11 -1.71439 -0.00033 0.00000 -0.13193 -0.13199 -1.84638 D12 2.37382 -0.00019 0.00000 -0.14474 -0.14486 2.22896 D13 2.66467 -0.00006 0.00000 -0.16713 -0.16659 2.49808 D14 0.48929 -0.00022 0.00000 -0.14908 -0.14872 0.34057 D15 -1.70568 -0.00008 0.00000 -0.16189 -0.16160 -1.86728 D16 -1.58632 -0.00011 0.00000 -0.15112 -0.15178 -1.73810 D17 2.52149 -0.00027 0.00000 -0.13307 -0.13392 2.38757 D18 0.32651 -0.00013 0.00000 -0.14588 -0.14679 0.17972 D19 2.58952 -0.00005 0.00000 0.09148 0.09255 2.68207 D20 0.51245 -0.00004 0.00000 0.09500 0.09597 0.60842 D21 -1.56924 0.00008 0.00000 0.08540 0.08792 -1.48132 D22 -1.07039 -0.00007 0.00000 -0.07905 -0.07793 -1.14831 D23 -3.08141 0.00004 0.00000 -0.08857 -0.08745 3.11432 D24 1.07446 0.00002 0.00000 -0.08933 -0.08819 0.98628 D25 3.05157 -0.00018 0.00000 -0.06360 -0.06370 2.98786 D26 1.04054 -0.00007 0.00000 -0.07312 -0.07323 0.96732 D27 -1.08677 -0.00009 0.00000 -0.07388 -0.07396 -1.16073 D28 1.10786 -0.00013 0.00000 -0.07060 -0.07164 1.03621 D29 -0.90317 -0.00001 0.00000 -0.08013 -0.08117 -0.98433 D30 -3.03048 -0.00003 0.00000 -0.08089 -0.08190 -3.11238 D31 1.14517 0.00020 0.00000 0.10755 0.10532 1.25049 D32 -3.13688 -0.00005 0.00000 0.10766 0.10590 -3.03098 D33 -1.09218 -0.00024 0.00000 0.10535 0.10376 -0.98843 D34 0.96611 -0.00004 0.00000 0.01723 0.01722 0.98333 D35 3.05414 -0.00007 0.00000 0.01772 0.01772 3.07185 D36 -1.14560 -0.00018 0.00000 0.01659 0.01658 -1.12902 D37 3.09384 0.00009 0.00000 0.00573 0.00574 3.09958 D38 -1.10132 0.00006 0.00000 0.00623 0.00623 -1.09508 D39 0.98213 -0.00005 0.00000 0.00509 0.00510 0.98723 D40 -1.13770 -0.00005 0.00000 0.01211 0.01211 -1.12559 D41 0.95033 -0.00008 0.00000 0.01260 0.01260 0.96293 D42 3.03378 -0.00019 0.00000 0.01147 0.01147 3.04525 D43 1.09732 0.00003 0.00000 0.00573 0.00458 1.10190 D44 -0.04370 0.00008 0.00000 0.27855 0.27826 0.23455 D45 0.23040 -0.00015 0.00000 -0.36880 -0.36812 -0.13771 D46 -1.29241 -0.00020 0.00000 0.08473 0.08756 -1.20485 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.472638 0.001800 NO RMS Displacement 0.121589 0.001200 NO Predicted change in Energy=-2.370204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327785 2.273479 0.385039 2 1 0 -0.032750 2.390217 1.407147 3 1 0 1.415552 2.328575 0.399936 4 1 0 -0.058040 3.091022 -0.219948 5 6 0 -0.116527 0.938087 -0.167975 6 1 0 0.089783 0.866741 -1.237147 7 6 0 0.499678 -0.257250 0.592945 8 1 0 0.871087 0.094664 1.557691 9 6 0 1.603665 -0.987812 -0.149754 10 1 0 1.168180 -1.461025 -1.029663 11 1 0 1.973750 -1.785279 0.495151 12 6 0 2.752983 -0.074422 -0.559942 13 1 0 3.179297 0.444564 0.300255 14 1 0 3.548298 -0.654122 -1.024616 15 1 0 2.436449 0.678037 -1.282799 16 8 0 -1.550191 0.892594 -0.010634 17 8 0 -2.103774 0.071575 -0.939802 18 1 0 -1.637177 -0.971375 -0.659219 19 8 0 -0.554988 -1.154067 1.001737 20 8 0 -1.075053 -1.821876 -0.059947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090100 0.000000 3 H 1.089263 1.765177 0.000000 4 H 1.087772 1.771780 1.771173 0.000000 5 C 1.512121 2.143994 2.145518 2.154357 0.000000 6 H 2.160334 3.054223 2.564111 2.450300 1.091230 7 C 2.545065 2.820547 2.750013 3.490382 1.545165 8 H 2.533284 2.471670 2.574335 3.605751 2.159784 9 C 3.542582 4.063603 3.366894 4.404892 2.582340 10 H 4.080951 4.712997 4.057834 4.783345 2.854595 11 H 4.381191 4.721498 4.152643 5.330839 3.496529 12 C 3.505311 4.207634 2.912813 4.247055 3.068045 13 H 3.388693 3.915102 2.582679 4.213633 3.365303 14 H 4.574896 5.292011 3.933757 5.261109 4.086552 15 H 3.126273 4.032904 2.568678 3.629687 2.797883 16 O 2.364359 2.560392 3.320579 2.665223 1.442990 17 O 3.537805 3.895307 4.390286 3.717564 2.301241 18 H 3.934543 4.259619 4.618510 4.380606 2.489928 19 O 3.592725 3.605418 4.046479 4.445251 2.436715 20 O 4.351769 4.580446 4.862186 5.019610 2.923668 6 7 8 9 10 6 H 0.000000 7 C 2.186459 0.000000 8 H 3.002942 1.092027 0.000000 9 C 2.629378 1.517930 2.150301 0.000000 10 H 2.573807 2.128104 3.033617 1.089870 0.000000 11 H 3.685566 2.125400 2.424674 1.090330 1.754748 12 C 2.904656 2.537707 2.838044 1.524293 2.157523 13 H 3.476627 2.785421 2.651681 2.176426 3.073198 14 H 3.784114 3.473917 3.794266 2.158317 2.513181 15 H 2.354684 2.853815 3.295311 2.179994 2.499634 16 O 2.048052 2.426605 2.993147 3.674519 3.737310 17 O 2.352105 3.038980 3.884302 3.935935 3.614225 18 H 2.587482 2.577603 3.513192 3.280683 2.871761 19 O 3.084152 1.443507 1.975374 2.452214 2.681439 20 O 3.157737 2.313892 3.174482 2.807001 2.470355 11 12 13 14 15 11 H 0.000000 12 C 2.155796 0.000000 13 H 2.542347 1.091342 0.000000 14 H 2.463414 1.088348 1.760272 0.000000 15 H 3.072966 1.090372 1.764198 1.754284 0.000000 16 O 4.454771 4.444566 4.760824 5.423568 4.190196 17 O 4.704594 4.873777 5.439459 5.699101 4.593373 18 H 3.877345 4.481951 5.111154 5.208005 4.438901 19 O 2.655103 3.814072 4.122206 4.603586 4.186216 20 O 3.099140 4.237623 4.833838 4.865142 4.480578 16 17 18 19 20 16 O 0.000000 17 O 1.357895 0.000000 18 H 1.975503 1.176514 0.000000 19 O 2.490813 2.769569 1.990800 0.000000 20 O 2.756181 2.327567 1.182566 1.357795 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362511 2.259796 0.409203 2 1 0 0.010462 2.376854 1.434228 3 1 0 1.451260 2.292105 0.417976 4 1 0 -0.009680 3.089425 -0.187820 5 6 0 -0.112809 0.937865 -0.150330 6 1 0 0.085725 0.869733 -1.221182 7 6 0 0.482729 -0.275360 0.598641 8 1 0 0.867028 0.061963 1.563550 9 6 0 1.566868 -1.023547 -0.155661 10 1 0 1.116470 -1.481400 -1.036188 11 1 0 1.923976 -1.833055 0.481511 12 6 0 2.732596 -0.131454 -0.566412 13 1 0 3.174667 0.372490 0.294775 14 1 0 3.512908 -0.724332 -1.039816 15 1 0 2.427633 0.632487 -1.282164 16 8 0 -1.546168 0.921159 0.015264 17 8 0 -2.122187 0.118390 -0.916211 18 1 0 -1.675841 -0.935999 -0.645614 19 8 0 -0.588031 -1.152847 1.007544 20 8 0 -1.128113 -1.802211 -0.055586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0014995 1.4483688 1.0123139 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 522.5053334030 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 = 522.4925136891 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011321 0.005146 0.000713 Ang= 1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.831813539 A.U. after 22 cycles NFock= 22 Conv=0.15D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015119 -0.000334034 0.000026284 2 1 0.000084662 0.000091493 0.000153285 3 1 0.000172436 0.000040737 -0.000443986 4 1 -0.000128087 0.000108192 -0.000040218 5 6 0.000910960 -0.000732972 -0.000448696 6 1 -0.001102512 -0.000099207 -0.000008852 7 6 0.000664165 0.001652949 0.000120469 8 1 -0.000620541 0.000076194 0.000338709 9 6 -0.000224903 0.000326352 -0.000476381 10 1 0.000383095 -0.000173865 -0.000235633 11 1 -0.000238953 -0.000392516 -0.000111154 12 6 0.000277738 0.000077014 0.000636670 13 1 0.000218252 -0.000029682 0.000096128 14 1 0.000158007 -0.000125280 0.000028210 15 1 0.000038102 0.000297182 0.000130555 16 8 -0.000628617 -0.000420435 -0.000273328 17 8 0.001470640 0.000823167 -0.000092368 18 1 -0.002310521 -0.000027638 0.000479423 19 8 0.000288204 -0.001566974 -0.000477784 20 8 0.000602991 0.000409322 0.000598669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310521 RMS 0.000593754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232241 RMS 0.000373342 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.15202 0.00100 0.00200 0.00219 0.00264 Eigenvalues --- 0.00472 0.02278 0.03245 0.03333 0.03670 Eigenvalues --- 0.03823 0.04252 0.04333 0.04411 0.04476 Eigenvalues --- 0.04607 0.04973 0.05587 0.06663 0.07148 Eigenvalues --- 0.07248 0.08267 0.10629 0.11227 0.11950 Eigenvalues --- 0.12324 0.12963 0.13984 0.14406 0.15740 Eigenvalues --- 0.15984 0.17373 0.20158 0.20519 0.21928 Eigenvalues --- 0.23130 0.23426 0.24197 0.25544 0.27885 Eigenvalues --- 0.28501 0.29749 0.30855 0.32433 0.32637 Eigenvalues --- 0.32845 0.32910 0.33153 0.33254 0.33397 Eigenvalues --- 0.33600 0.33703 0.34064 0.41589 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65613 0.65310 0.23647 -0.23376 -0.07445 R10 D46 D43 A35 D44 1 0.07235 0.05323 0.05171 0.04556 -0.03635 RFO step: Lambda0=2.463240228D-06 Lambda=-9.97122782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08549460 RMS(Int)= 0.00277367 Iteration 2 RMS(Cart)= 0.00370607 RMS(Int)= 0.00035933 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00035930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00012 0.00000 0.00012 0.00012 2.06011 R2 2.05841 0.00017 0.00000 -0.00051 -0.00051 2.05789 R3 2.05559 0.00015 0.00000 0.00060 0.00060 2.05619 R4 2.85749 -0.00016 0.00000 0.00021 0.00021 2.85770 R5 2.06213 -0.00019 0.00000 -0.00079 -0.00079 2.06134 R6 2.91994 -0.00003 0.00000 -0.00684 -0.00711 2.91283 R7 2.72686 0.00034 0.00000 0.00540 0.00538 2.73223 R8 2.06363 0.00011 0.00000 0.00063 0.00063 2.06426 R9 2.86847 0.00042 0.00000 0.00117 0.00117 2.86964 R10 2.72783 0.00085 0.00000 0.00355 0.00337 2.73120 R11 2.05956 0.00011 0.00000 0.00093 0.00093 2.06048 R12 2.06042 0.00014 0.00000 0.00080 0.00080 2.06123 R13 2.88050 0.00041 0.00000 0.00050 0.00050 2.88100 R14 2.06234 0.00015 0.00000 0.00025 0.00025 2.06258 R15 2.05668 0.00017 0.00000 0.00066 0.00066 2.05734 R16 2.06050 0.00011 0.00000 0.00007 0.00007 2.06058 R17 2.56605 -0.00075 0.00000 -0.00447 -0.00432 2.56173 R18 2.22329 -0.00021 0.00000 0.00117 0.00148 2.22476 R19 2.23473 0.00062 0.00000 0.00307 0.00333 2.23806 R20 2.56586 -0.00057 0.00000 -0.00058 -0.00069 2.56517 A1 1.88814 0.00010 0.00000 0.00121 0.00119 1.88933 A2 1.90042 -0.00007 0.00000 -0.00145 -0.00144 1.89898 A3 1.91803 0.00028 0.00000 0.00329 0.00329 1.92132 A4 1.90054 0.00000 0.00000 -0.00192 -0.00192 1.89862 A5 1.92101 -0.00024 0.00000 0.00356 0.00355 1.92456 A6 1.93490 -0.00006 0.00000 -0.00465 -0.00464 1.93026 A7 1.93962 -0.00012 0.00000 0.00303 0.00282 1.94244 A8 1.96698 -0.00005 0.00000 0.00539 0.00596 1.97295 A9 1.85449 -0.00004 0.00000 -0.00059 -0.00015 1.85433 A10 1.93534 0.00036 0.00000 0.00429 0.00411 1.93945 A11 1.86775 -0.00025 0.00000 -0.00566 -0.00553 1.86222 A12 1.89456 0.00008 0.00000 -0.00765 -0.00852 1.88604 A13 1.89800 0.00038 0.00000 0.00093 0.00123 1.89923 A14 2.00580 0.00019 0.00000 0.00680 0.00698 2.01279 A15 1.90573 -0.00042 0.00000 0.00139 0.00032 1.90605 A16 1.91771 -0.00034 0.00000 0.00425 0.00396 1.92166 A17 1.77064 -0.00021 0.00000 -0.00506 -0.00492 1.76572 A18 1.95081 0.00036 0.00000 -0.00953 -0.00889 1.94192 A19 1.88955 0.00038 0.00000 0.00598 0.00593 1.89548 A20 1.88544 0.00015 0.00000 -0.00849 -0.00848 1.87696 A21 1.97322 -0.00050 0.00000 0.00699 0.00695 1.98017 A22 1.87087 -0.00023 0.00000 -0.00485 -0.00484 1.86603 A23 1.92218 0.00038 0.00000 0.00291 0.00284 1.92502 A24 1.91932 -0.00017 0.00000 -0.00323 -0.00321 1.91611 A25 1.94700 0.00002 0.00000 -0.00105 -0.00105 1.94595 A26 1.92486 -0.00008 0.00000 -0.00104 -0.00104 1.92382 A27 1.95307 0.00024 0.00000 0.00161 0.00161 1.95468 A28 1.88007 -0.00010 0.00000 -0.00047 -0.00047 1.87960 A29 1.88364 -0.00014 0.00000 0.00059 0.00059 1.88423 A30 1.87199 0.00004 0.00000 0.00037 0.00037 1.87236 A31 1.92783 0.00064 0.00000 0.00103 0.00043 1.92825 A32 1.78351 0.00004 0.00000 -0.00163 -0.00256 1.78095 A33 2.81433 -0.00018 0.00000 -0.00010 -0.00113 2.81320 A34 1.94333 0.00123 0.00000 0.00430 0.00334 1.94667 A35 1.79731 -0.00007 0.00000 0.00601 0.00461 1.80192 D1 2.97905 -0.00014 0.00000 0.01664 0.01668 2.99572 D2 -1.11952 0.00020 0.00000 0.02884 0.02905 -1.09047 D3 0.95326 0.00024 0.00000 0.02215 0.02189 0.97515 D4 -1.22642 0.00001 0.00000 0.02236 0.02240 -1.20402 D5 0.95820 0.00035 0.00000 0.03456 0.03478 0.99298 D6 3.03097 0.00038 0.00000 0.02787 0.02762 3.05859 D7 0.87736 -0.00020 0.00000 0.01928 0.01932 0.89668 D8 3.06198 0.00014 0.00000 0.03148 0.03170 3.09368 D9 -1.14843 0.00018 0.00000 0.02479 0.02454 -1.12389 D10 0.31114 0.00055 0.00000 0.09285 0.09293 0.40406 D11 -1.84638 0.00057 0.00000 0.08166 0.08165 -1.76472 D12 2.22896 0.00029 0.00000 0.08808 0.08796 2.31692 D13 2.49808 0.00063 0.00000 0.10434 0.10458 2.60266 D14 0.34057 0.00065 0.00000 0.09315 0.09330 0.43387 D15 -1.86728 0.00037 0.00000 0.09957 0.09961 -1.76767 D16 -1.73810 0.00058 0.00000 0.09532 0.09510 -1.64300 D17 2.38757 0.00060 0.00000 0.08413 0.08382 2.47139 D18 0.17972 0.00033 0.00000 0.09055 0.09013 0.26985 D19 2.68207 -0.00015 0.00000 -0.05679 -0.05651 2.62556 D20 0.60842 0.00013 0.00000 -0.05717 -0.05694 0.55147 D21 -1.48132 -0.00020 0.00000 -0.05492 -0.05417 -1.53549 D22 -1.14831 0.00051 0.00000 0.06799 0.06838 -1.07993 D23 3.11432 0.00050 0.00000 0.07502 0.07543 -3.09343 D24 0.98628 0.00094 0.00000 0.08056 0.08098 1.06726 D25 2.98786 0.00014 0.00000 0.05843 0.05839 3.04625 D26 0.96732 0.00013 0.00000 0.06546 0.06544 1.03275 D27 -1.16073 0.00057 0.00000 0.07099 0.07099 -1.08974 D28 1.03621 0.00039 0.00000 0.06734 0.06693 1.10315 D29 -0.98433 0.00038 0.00000 0.07437 0.07398 -0.91035 D30 -3.11238 0.00082 0.00000 0.07990 0.07953 -3.03285 D31 1.25049 -0.00052 0.00000 -0.06457 -0.06509 1.18540 D32 -3.03098 -0.00036 0.00000 -0.06540 -0.06592 -3.09689 D33 -0.98843 -0.00071 0.00000 -0.06737 -0.06780 -1.05622 D34 0.98333 -0.00011 0.00000 -0.01366 -0.01367 0.96966 D35 3.07185 -0.00026 0.00000 -0.01562 -0.01563 3.05623 D36 -1.12902 -0.00010 0.00000 -0.01480 -0.01481 -1.14383 D37 3.09958 0.00031 0.00000 0.00093 0.00094 3.10052 D38 -1.09508 0.00016 0.00000 -0.00103 -0.00103 -1.09611 D39 0.98723 0.00032 0.00000 -0.00022 -0.00021 0.98702 D40 -1.12559 0.00016 0.00000 -0.00521 -0.00521 -1.13081 D41 0.96293 0.00001 0.00000 -0.00718 -0.00718 0.95576 D42 3.04525 0.00016 0.00000 -0.00636 -0.00636 3.03889 D43 1.10190 0.00036 0.00000 -0.01154 -0.01210 1.08980 D44 0.23455 -0.00062 0.00000 -0.10384 -0.10401 0.13055 D45 -0.13771 0.00015 0.00000 0.15591 0.15600 0.01829 D46 -1.20485 0.00027 0.00000 -0.04191 -0.04095 -1.24580 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.325739 0.001800 NO RMS Displacement 0.085630 0.001200 NO Predicted change in Energy=-5.919842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342674 2.260076 0.317092 2 1 0 0.078653 2.396023 1.366028 3 1 0 1.426293 2.320531 0.227563 4 1 0 -0.102328 3.065369 -0.263784 5 6 0 -0.149283 0.916453 -0.172291 6 1 0 -0.027371 0.819204 -1.251899 7 6 0 0.498464 -0.269693 0.568928 8 1 0 0.853799 0.074968 1.542680 9 6 0 1.620480 -0.968278 -0.178764 10 1 0 1.216271 -1.386494 -1.101041 11 1 0 1.949889 -1.808905 0.433267 12 6 0 2.804353 -0.057902 -0.485249 13 1 0 3.198682 0.404308 0.421492 14 1 0 3.610194 -0.629470 -0.942624 15 1 0 2.537599 0.738952 -1.180130 16 8 0 -1.570878 0.886332 0.089622 17 8 0 -2.204515 0.107081 -0.820846 18 1 0 -1.724485 -0.948438 -0.617198 19 8 0 -0.531366 -1.204632 0.961606 20 8 0 -1.089116 -1.813158 -0.115997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.088991 1.765768 0.000000 4 H 1.088091 1.771177 1.769997 0.000000 5 C 1.512230 2.146511 2.147966 2.151376 0.000000 6 H 2.162123 3.057963 2.560454 2.455045 1.090813 7 C 2.547041 2.813832 2.772481 3.489556 1.541403 8 H 2.556953 2.453436 2.664551 3.622152 2.157637 9 C 3.507268 4.010254 3.319499 4.386982 2.585404 10 H 4.008958 4.657042 3.943517 4.717923 2.833881 11 H 4.376442 4.696061 4.167578 5.334419 3.492965 12 C 3.475145 4.108335 2.839734 4.272314 3.125904 13 H 3.407573 3.820165 2.617419 4.295057 3.438566 14 H 4.540159 5.191846 3.852436 5.281618 4.137265 15 H 3.061566 3.908353 2.391232 3.636086 2.875166 16 O 2.366557 2.574748 3.325505 2.651365 1.445834 17 O 3.523984 3.903143 4.379645 3.671645 2.302105 18 H 3.929453 4.286013 4.618135 4.343609 2.481334 19 O 3.630915 3.674288 4.098539 4.463022 2.435305 20 O 4.339219 4.612731 4.851051 4.979520 2.887427 6 7 8 9 10 6 H 0.000000 7 C 2.185774 0.000000 8 H 3.023246 1.092358 0.000000 9 C 2.657466 1.518547 2.153958 0.000000 10 H 2.536634 2.133375 3.042453 1.090360 0.000000 11 H 3.695444 2.119956 2.445647 1.090755 1.752350 12 C 3.061981 2.544261 2.816879 1.524557 2.160176 13 H 3.657840 2.786967 2.619923 2.176010 3.074903 14 H 3.927619 3.478087 3.777655 2.158063 2.515760 15 H 2.567228 2.869606 3.269518 2.181393 2.503933 16 O 2.046117 2.418327 2.940875 3.700862 3.788353 17 O 2.330855 3.062602 3.865304 4.024830 3.743135 18 H 2.531323 2.609424 3.515676 3.373634 3.012315 19 O 3.041303 1.445288 1.973248 2.446783 2.709580 20 O 3.057271 2.317719 3.176657 2.838957 2.543063 11 12 13 14 15 11 H 0.000000 12 C 2.154018 0.000000 13 H 2.541246 1.091473 0.000000 14 H 2.457795 1.088697 1.760356 0.000000 15 H 3.072463 1.090410 1.764713 1.754836 0.000000 16 O 4.447268 4.512726 4.805328 5.496062 4.302740 17 O 4.743720 5.022809 5.552143 5.862439 4.797498 18 H 3.917257 4.617449 5.210217 5.354105 4.618390 19 O 2.607856 3.812532 4.098007 4.594499 4.217001 20 O 3.088246 4.286768 4.857084 4.916091 4.560560 16 17 18 19 20 16 O 0.000000 17 O 1.355611 0.000000 18 H 1.972200 1.177295 0.000000 19 O 2.492604 2.774375 1.995442 0.000000 20 O 2.749840 2.329860 1.184330 1.357431 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374310 2.249444 0.337152 2 1 0 0.114057 2.381292 1.387553 3 1 0 1.458688 2.292017 0.246529 4 1 0 -0.057561 3.067000 -0.236460 5 6 0 -0.141310 0.918528 -0.162485 6 1 0 -0.022522 0.828063 -1.243030 7 6 0 0.486946 -0.284608 0.568051 8 1 0 0.849444 0.045899 1.544067 9 6 0 1.595799 -0.996196 -0.186980 10 1 0 1.183239 -1.399827 -1.112054 11 1 0 1.911528 -1.847350 0.417668 12 6 0 2.794730 -0.103797 -0.487745 13 1 0 3.198147 0.344117 0.422168 14 1 0 3.590024 -0.685345 -0.950965 15 1 0 2.540784 0.703195 -1.175690 16 8 0 -1.562863 0.910673 0.101261 17 8 0 -2.211005 0.149914 -0.814620 18 1 0 -1.748911 -0.915327 -0.620322 19 8 0 -0.558274 -1.204918 0.954578 20 8 0 -1.127829 -1.794914 -0.127147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0602380 1.4198047 0.9871083 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 521.6213872718 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 = 521.6086077125 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006929 -0.003515 -0.002370 Ang= -0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 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) = -497.832359342 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106602 -0.000005242 -0.000112232 2 1 0.000021518 -0.000023284 0.000006756 3 1 0.000070346 -0.000049991 -0.000044357 4 1 -0.000028316 0.000003237 0.000027115 5 6 -0.000009106 -0.000018827 -0.000053618 6 1 0.000005087 -0.000181047 -0.000090406 7 6 -0.000087898 -0.000179350 -0.000043952 8 1 -0.000166260 0.000047612 0.000041559 9 6 0.000072782 0.000046505 0.000238299 10 1 -0.000061323 0.000116270 -0.000056368 11 1 -0.000083513 -0.000089896 -0.000056161 12 6 -0.000054882 -0.000004025 0.000056823 13 1 -0.000024606 0.000013131 0.000011568 14 1 0.000000171 0.000005653 -0.000000596 15 1 -0.000177134 0.000122545 -0.000033341 16 8 0.000057981 0.000065582 0.000233565 17 8 0.000426425 0.000250006 -0.000448315 18 1 -0.000812186 -0.000385137 0.000658510 19 8 0.000061761 -0.000046852 0.000122100 20 8 0.000682550 0.000313110 -0.000456951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812186 RMS 0.000218104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584741 RMS 0.000146984 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15205 0.00103 0.00198 0.00219 0.00272 Eigenvalues --- 0.00499 0.02282 0.03255 0.03335 0.03673 Eigenvalues --- 0.03823 0.04252 0.04334 0.04411 0.04474 Eigenvalues --- 0.04607 0.04975 0.05599 0.06673 0.07151 Eigenvalues --- 0.07255 0.08379 0.10633 0.11230 0.11950 Eigenvalues --- 0.12325 0.12966 0.13984 0.14411 0.15743 Eigenvalues --- 0.15986 0.17385 0.20164 0.20529 0.21956 Eigenvalues --- 0.23144 0.23437 0.24204 0.25548 0.27905 Eigenvalues --- 0.28516 0.29752 0.30845 0.32433 0.32637 Eigenvalues --- 0.32846 0.32909 0.33152 0.33253 0.33399 Eigenvalues --- 0.33602 0.33699 0.34067 0.41588 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65596 0.65323 0.23673 -0.23371 -0.07340 R10 D43 D46 A35 A31 1 0.07142 0.05534 0.05498 0.04665 -0.03436 RFO step: Lambda0=6.370457019D-08 Lambda=-1.26878611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02436869 RMS(Int)= 0.00072326 Iteration 2 RMS(Cart)= 0.00059902 RMS(Int)= 0.00030020 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00030019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.05789 0.00007 0.00000 -0.00052 -0.00052 2.05737 R3 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R4 2.85770 -0.00005 0.00000 0.00013 0.00013 2.85783 R5 2.06134 0.00011 0.00000 0.00026 0.00026 2.06159 R6 2.91283 -0.00020 0.00000 -0.00303 -0.00286 2.90997 R7 2.73223 -0.00011 0.00000 0.00056 0.00067 2.73290 R8 2.06426 0.00000 0.00000 0.00002 0.00002 2.06428 R9 2.86964 -0.00042 0.00000 -0.00105 -0.00105 2.86859 R10 2.73120 -0.00027 0.00000 -0.00064 -0.00065 2.73054 R11 2.06048 0.00003 0.00000 0.00034 0.00034 2.06082 R12 2.06123 0.00001 0.00000 -0.00009 -0.00009 2.06113 R13 2.88100 -0.00013 0.00000 -0.00068 -0.00068 2.88031 R14 2.06258 0.00001 0.00000 -0.00001 -0.00001 2.06258 R15 2.05734 0.00000 0.00000 -0.00009 -0.00009 2.05725 R16 2.06058 0.00015 0.00000 0.00038 0.00038 2.06095 R17 2.56173 0.00001 0.00000 0.00059 0.00068 2.56241 R18 2.22476 0.00011 0.00000 0.00010 -0.00004 2.22472 R19 2.23806 -0.00001 0.00000 0.00418 0.00401 2.24207 R20 2.56517 -0.00004 0.00000 0.00006 -0.00004 2.56514 A1 1.88933 0.00004 0.00000 -0.00029 -0.00029 1.88904 A2 1.89898 0.00000 0.00000 -0.00076 -0.00076 1.89822 A3 1.92132 -0.00001 0.00000 -0.00026 -0.00026 1.92106 A4 1.89862 0.00004 0.00000 0.00040 0.00040 1.89902 A5 1.92456 -0.00009 0.00000 0.00217 0.00217 1.92674 A6 1.93026 0.00003 0.00000 -0.00128 -0.00128 1.92898 A7 1.94244 0.00002 0.00000 0.00219 0.00220 1.94464 A8 1.97295 -0.00012 0.00000 0.00249 0.00267 1.97561 A9 1.85433 0.00011 0.00000 0.00131 0.00133 1.85566 A10 1.93945 -0.00001 0.00000 -0.00232 -0.00248 1.93697 A11 1.86222 0.00002 0.00000 0.00065 0.00061 1.86283 A12 1.88604 0.00000 0.00000 -0.00450 -0.00452 1.88152 A13 1.89923 0.00008 0.00000 -0.00017 0.00003 1.89926 A14 2.01279 -0.00055 0.00000 -0.00192 -0.00206 2.01073 A15 1.90605 0.00029 0.00000 -0.00015 -0.00031 1.90574 A16 1.92166 0.00020 0.00000 0.00521 0.00517 1.92684 A17 1.76572 -0.00009 0.00000 0.00135 0.00136 1.76709 A18 1.94192 0.00012 0.00000 -0.00383 -0.00369 1.93823 A19 1.89548 0.00010 0.00000 -0.00518 -0.00519 1.89030 A20 1.87696 0.00021 0.00000 0.00188 0.00187 1.87883 A21 1.98017 -0.00058 0.00000 0.00167 0.00166 1.98184 A22 1.86603 -0.00009 0.00000 0.00032 0.00033 1.86636 A23 1.92502 0.00013 0.00000 -0.00250 -0.00251 1.92252 A24 1.91611 0.00025 0.00000 0.00379 0.00379 1.91990 A25 1.94595 -0.00001 0.00000 0.00100 0.00100 1.94695 A26 1.92382 0.00006 0.00000 0.00060 0.00060 1.92442 A27 1.95468 -0.00019 0.00000 -0.00305 -0.00305 1.95163 A28 1.87960 0.00001 0.00000 0.00058 0.00058 1.88017 A29 1.88423 0.00005 0.00000 0.00037 0.00037 1.88460 A30 1.87236 0.00009 0.00000 0.00062 0.00062 1.87298 A31 1.92825 -0.00022 0.00000 -0.00060 -0.00099 1.92726 A32 1.78095 -0.00005 0.00000 -0.00038 -0.00174 1.77921 A33 2.81320 0.00005 0.00000 -0.00145 -0.00308 2.81011 A34 1.94667 -0.00042 0.00000 -0.00411 -0.00463 1.94204 A35 1.80192 0.00012 0.00000 0.00117 -0.00057 1.80135 D1 2.99572 0.00009 0.00000 0.00675 0.00676 3.00248 D2 -1.09047 0.00000 0.00000 0.00737 0.00732 -1.08315 D3 0.97515 0.00000 0.00000 0.00410 0.00414 0.97929 D4 -1.20402 0.00007 0.00000 0.00759 0.00760 -1.19641 D5 0.99298 -0.00002 0.00000 0.00821 0.00816 1.00114 D6 3.05859 -0.00002 0.00000 0.00495 0.00499 3.06358 D7 0.89668 0.00007 0.00000 0.00868 0.00869 0.90537 D8 3.09368 -0.00001 0.00000 0.00930 0.00925 3.10293 D9 -1.12389 -0.00002 0.00000 0.00603 0.00607 -1.11782 D10 0.40406 0.00012 0.00000 0.03843 0.03842 0.44248 D11 -1.76472 0.00018 0.00000 0.03305 0.03304 -1.73168 D12 2.31692 0.00020 0.00000 0.03985 0.03987 2.35679 D13 2.60266 0.00004 0.00000 0.04146 0.04147 2.64413 D14 0.43387 0.00011 0.00000 0.03608 0.03609 0.46996 D15 -1.76767 0.00012 0.00000 0.04288 0.04292 -1.72475 D16 -1.64300 0.00006 0.00000 0.03826 0.03814 -1.60486 D17 2.47139 0.00012 0.00000 0.03288 0.03277 2.50416 D18 0.26985 0.00014 0.00000 0.03969 0.03959 0.30945 D19 2.62556 0.00000 0.00000 -0.02606 -0.02586 2.59970 D20 0.55147 -0.00008 0.00000 -0.02958 -0.02938 0.52209 D21 -1.53549 -0.00008 0.00000 -0.02482 -0.02441 -1.55990 D22 -1.07993 0.00001 0.00000 -0.00832 -0.00822 -1.08816 D23 -3.09343 -0.00005 0.00000 -0.00704 -0.00694 -3.10037 D24 1.06726 -0.00014 0.00000 -0.01422 -0.01412 1.05314 D25 3.04625 0.00015 0.00000 -0.01088 -0.01090 3.03535 D26 1.03275 0.00009 0.00000 -0.00960 -0.00962 1.02314 D27 -1.08974 -0.00001 0.00000 -0.01678 -0.01680 -1.10654 D28 1.10315 0.00008 0.00000 -0.01334 -0.01342 1.08973 D29 -0.91035 0.00002 0.00000 -0.01206 -0.01213 -0.92248 D30 -3.03285 -0.00008 0.00000 -0.01924 -0.01932 -3.05216 D31 1.18540 -0.00015 0.00000 -0.02649 -0.02695 1.15845 D32 -3.09689 0.00001 0.00000 -0.02610 -0.02639 -3.12328 D33 -1.05622 0.00025 0.00000 -0.02097 -0.02126 -1.07748 D34 0.96966 0.00006 0.00000 -0.00534 -0.00533 0.96433 D35 3.05623 0.00010 0.00000 -0.00357 -0.00357 3.05266 D36 -1.14383 0.00013 0.00000 -0.00437 -0.00437 -1.14820 D37 3.10052 -0.00013 0.00000 -0.01276 -0.01276 3.08776 D38 -1.09611 -0.00008 0.00000 -0.01099 -0.01099 -1.10710 D39 0.98702 -0.00006 0.00000 -0.01179 -0.01179 0.97523 D40 -1.13081 0.00000 0.00000 -0.01157 -0.01157 -1.14238 D41 0.95576 0.00004 0.00000 -0.00980 -0.00981 0.94595 D42 3.03889 0.00007 0.00000 -0.01061 -0.01061 3.02828 D43 1.08980 -0.00014 0.00000 0.01183 0.01185 1.10165 D44 0.13055 -0.00011 0.00000 -0.16598 -0.16597 -0.03543 D45 0.01829 0.00032 0.00000 0.19452 0.19452 0.21281 D46 -1.24580 0.00004 0.00000 -0.04230 -0.04195 -1.28775 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.084064 0.001800 NO RMS Displacement 0.024312 0.001200 NO Predicted change in Energy=-6.890409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359656 2.249374 0.301781 2 1 0 0.117784 2.393616 1.354950 3 1 0 1.441174 2.305088 0.189907 4 1 0 -0.094458 3.052693 -0.274761 5 6 0 -0.150257 0.905525 -0.168446 6 1 0 -0.045662 0.795506 -1.248781 7 6 0 0.494970 -0.280759 0.571602 8 1 0 0.832069 0.057964 1.553897 9 6 0 1.628808 -0.965703 -0.169724 10 1 0 1.229934 -1.384431 -1.094302 11 1 0 1.963549 -1.805250 0.440806 12 6 0 2.802454 -0.042331 -0.474866 13 1 0 3.185325 0.432046 0.430496 14 1 0 3.618405 -0.605669 -0.924346 15 1 0 2.526610 0.745447 -1.176825 16 8 0 -1.567924 0.886309 0.116706 17 8 0 -2.224232 0.129778 -0.797393 18 1 0 -1.760839 -0.936002 -0.609375 19 8 0 -0.532902 -1.228058 0.937607 20 8 0 -1.086455 -1.802815 -0.160482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090171 0.000000 3 H 1.088716 1.765368 0.000000 4 H 1.088091 1.770702 1.770027 0.000000 5 C 1.512301 2.146391 2.149383 2.150522 0.000000 6 H 2.163853 3.059425 2.561122 2.458860 1.090948 7 C 2.548076 2.812150 2.779856 3.489364 1.539890 8 H 2.567732 2.450521 2.698341 3.629166 2.156338 9 C 3.488522 3.986584 3.295848 4.373578 2.581970 10 H 3.988855 4.637817 3.912335 4.702523 2.829494 11 H 4.362542 4.676856 4.150988 5.324193 3.491084 12 C 3.438365 4.060728 2.793811 4.243973 3.116220 13 H 3.362090 3.756618 2.570647 4.257012 3.421844 14 H 4.502677 5.142494 3.801894 5.252706 4.130121 15 H 3.023865 3.863779 2.340642 3.606536 2.864973 16 O 2.368072 2.578145 3.327607 2.649070 1.446189 17 O 3.518146 3.904174 4.375150 3.654109 2.301897 18 H 3.933615 4.298156 4.625625 4.335721 2.485883 19 O 3.646021 3.703254 4.115721 4.470671 2.433506 20 O 4.327258 4.621337 4.835964 4.957124 2.865596 6 7 8 9 10 6 H 0.000000 7 C 2.182756 0.000000 8 H 3.028099 1.092370 0.000000 9 C 2.658960 1.517992 2.157210 0.000000 10 H 2.530441 2.129202 3.041670 1.090540 0.000000 11 H 3.695343 2.120825 2.447607 1.090705 1.752666 12 C 3.068009 2.544881 2.829903 1.524196 2.158182 13 H 3.659419 2.786756 2.634346 2.176399 3.073784 14 H 3.936234 3.478400 3.787580 2.158141 2.517965 15 H 2.573765 2.870131 3.286479 2.179067 2.494906 16 O 2.046969 2.413403 2.917472 3.705548 3.801422 17 O 2.322308 3.071930 3.856773 4.054623 3.783153 18 H 2.519680 2.629206 3.520069 3.418169 3.062836 19 O 3.018693 1.444942 1.974035 2.442950 2.694569 20 O 3.003151 2.313765 3.175268 2.841390 2.532336 11 12 13 14 15 11 H 0.000000 12 C 2.156409 0.000000 13 H 2.549183 1.091469 0.000000 14 H 2.457882 1.088650 1.760684 0.000000 15 H 3.072429 1.090610 1.765107 1.755356 0.000000 16 O 4.452059 4.506943 4.785206 5.496162 4.296310 17 O 4.776503 5.039962 5.555392 5.890111 4.805572 18 H 3.966048 4.651922 5.236165 5.398573 4.640203 19 O 2.610025 3.811250 4.103452 4.592122 4.210245 20 O 3.108710 4.280392 4.857156 4.914504 4.536610 16 17 18 19 20 16 O 0.000000 17 O 1.355970 0.000000 18 H 1.971098 1.177273 0.000000 19 O 2.493130 2.777507 1.996567 0.000000 20 O 2.745912 2.331332 1.186450 1.357411 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400204 2.237911 0.316819 2 1 0 0.164387 2.381026 1.371514 3 1 0 1.482332 2.271620 0.202080 4 1 0 -0.038604 3.053920 -0.253722 5 6 0 -0.139087 0.907807 -0.159670 6 1 0 -0.039876 0.801939 -1.240927 7 6 0 0.483230 -0.296035 0.571595 8 1 0 0.830129 0.029806 1.554835 9 6 0 1.600363 -1.000225 -0.177024 10 1 0 1.190188 -1.405095 -1.102829 11 1 0 1.919162 -1.850152 0.427648 12 6 0 2.792234 -0.099862 -0.480278 13 1 0 3.187521 0.361092 0.426680 14 1 0 3.594926 -0.677524 -0.935415 15 1 0 2.530975 0.697610 -1.176850 16 8 0 -1.556033 0.916613 0.129548 17 8 0 -2.230634 0.179348 -0.786973 18 1 0 -1.789147 -0.896982 -0.606494 19 8 0 -0.563230 -1.223728 0.935143 20 8 0 -1.131809 -1.780337 -0.164615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775544 1.4185973 0.9853168 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 521.8680552954 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 = 521.8552545524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002796 -0.001088 0.002358 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832398397 A.U. after 19 cycles NFock= 19 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070243 -0.000006290 0.000071051 2 1 -0.000010596 0.000019122 0.000008746 3 1 -0.000014812 0.000030232 -0.000003704 4 1 0.000009324 0.000008708 -0.000016663 5 6 0.000039435 -0.000046041 -0.000046724 6 1 -0.000108026 0.000109831 0.000076229 7 6 0.000121569 0.000213993 0.000023458 8 1 0.000053185 -0.000048838 0.000012515 9 6 -0.000005626 0.000026826 -0.000205841 10 1 0.000072086 -0.000098148 0.000027211 11 1 0.000048399 0.000043220 0.000029905 12 6 0.000071322 -0.000004371 0.000004885 13 1 0.000045162 -0.000025581 -0.000005740 14 1 0.000011319 -0.000012270 -0.000000709 15 1 0.000141310 -0.000052558 0.000032968 16 8 -0.000200468 -0.000197264 -0.000217115 17 8 -0.000032345 0.000029400 0.000332840 18 1 0.000265083 0.000213907 -0.000291141 19 8 -0.000155742 -0.000104544 -0.000203828 20 8 -0.000280336 -0.000099334 0.000371657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371657 RMS 0.000126019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454155 RMS 0.000123907 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.15210 0.00146 0.00191 0.00217 0.00252 Eigenvalues --- 0.00469 0.02280 0.03233 0.03333 0.03670 Eigenvalues --- 0.03824 0.04222 0.04333 0.04412 0.04466 Eigenvalues --- 0.04608 0.04968 0.05605 0.06676 0.07152 Eigenvalues --- 0.07249 0.08449 0.10637 0.11231 0.11949 Eigenvalues --- 0.12324 0.12965 0.13980 0.14412 0.15740 Eigenvalues --- 0.15986 0.17397 0.20172 0.20526 0.21958 Eigenvalues --- 0.23135 0.23438 0.24208 0.25558 0.27917 Eigenvalues --- 0.28536 0.29748 0.30802 0.32433 0.32637 Eigenvalues --- 0.32846 0.32907 0.33151 0.33250 0.33402 Eigenvalues --- 0.33609 0.33697 0.34069 0.41559 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65579 0.65347 0.23680 -0.23323 -0.07187 R10 D43 D46 A35 A14 1 0.07040 0.05996 0.05746 0.04780 0.03427 RFO step: Lambda0=4.609560586D-08 Lambda=-1.94588988D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715329 RMS(Int)= 0.00003432 Iteration 2 RMS(Cart)= 0.00004067 RMS(Int)= 0.00001778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00001 0.00000 0.00000 0.00000 2.06012 R2 2.05737 -0.00001 0.00000 0.00015 0.00015 2.05752 R3 2.05619 0.00001 0.00000 0.00003 0.00003 2.05622 R4 2.85783 0.00003 0.00000 0.00000 0.00000 2.85783 R5 2.06159 -0.00010 0.00000 -0.00025 -0.00025 2.06134 R6 2.90997 0.00017 0.00000 0.00039 0.00040 2.91038 R7 2.73290 0.00013 0.00000 0.00035 0.00036 2.73326 R8 2.06428 0.00001 0.00000 0.00005 0.00005 2.06433 R9 2.86859 0.00039 0.00000 0.00072 0.00072 2.86931 R10 2.73054 0.00027 0.00000 0.00078 0.00078 2.73132 R11 2.06082 -0.00001 0.00000 -0.00008 -0.00008 2.06074 R12 2.06113 0.00000 0.00000 0.00010 0.00010 2.06124 R13 2.88031 0.00014 0.00000 0.00030 0.00030 2.88061 R14 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R15 2.05725 0.00001 0.00000 0.00009 0.00009 2.05734 R16 2.06095 -0.00010 0.00000 -0.00025 -0.00025 2.06070 R17 2.56241 -0.00023 0.00000 -0.00081 -0.00081 2.56160 R18 2.22472 -0.00010 0.00000 0.00005 0.00004 2.22476 R19 2.24207 0.00001 0.00000 -0.00097 -0.00099 2.24108 R20 2.56514 -0.00015 0.00000 -0.00019 -0.00019 2.56494 A1 1.88904 -0.00001 0.00000 0.00015 0.00015 1.88919 A2 1.89822 0.00000 0.00000 0.00011 0.00011 1.89833 A3 1.92106 0.00002 0.00000 0.00023 0.00023 1.92129 A4 1.89902 -0.00002 0.00000 -0.00027 -0.00027 1.89875 A5 1.92674 0.00004 0.00000 -0.00029 -0.00029 1.92645 A6 1.92898 -0.00002 0.00000 0.00007 0.00007 1.92905 A7 1.94464 -0.00002 0.00000 -0.00043 -0.00043 1.94422 A8 1.97561 0.00006 0.00000 -0.00029 -0.00028 1.97533 A9 1.85566 -0.00007 0.00000 -0.00039 -0.00039 1.85527 A10 1.93697 0.00004 0.00000 0.00130 0.00129 1.93827 A11 1.86283 -0.00003 0.00000 -0.00065 -0.00066 1.86217 A12 1.88152 0.00002 0.00000 0.00037 0.00038 1.88190 A13 1.89926 -0.00003 0.00000 -0.00003 -0.00002 1.89924 A14 2.01073 0.00044 0.00000 0.00245 0.00244 2.01316 A15 1.90574 -0.00029 0.00000 -0.00053 -0.00053 1.90521 A16 1.92684 -0.00020 0.00000 -0.00174 -0.00174 1.92510 A17 1.76709 0.00005 0.00000 -0.00084 -0.00085 1.76624 A18 1.93823 -0.00003 0.00000 0.00026 0.00026 1.93849 A19 1.89030 -0.00007 0.00000 0.00232 0.00232 1.89262 A20 1.87883 -0.00016 0.00000 -0.00203 -0.00203 1.87680 A21 1.98184 0.00045 0.00000 0.00119 0.00119 1.98302 A22 1.86636 0.00006 0.00000 -0.00060 -0.00060 1.86576 A23 1.92252 -0.00008 0.00000 0.00118 0.00118 1.92369 A24 1.91990 -0.00023 0.00000 -0.00218 -0.00218 1.91772 A25 1.94695 0.00001 0.00000 -0.00032 -0.00032 1.94663 A26 1.92442 -0.00005 0.00000 -0.00067 -0.00067 1.92375 A27 1.95163 0.00017 0.00000 0.00171 0.00171 1.95334 A28 1.88017 -0.00002 0.00000 -0.00038 -0.00038 1.87979 A29 1.88460 -0.00005 0.00000 0.00007 0.00007 1.88467 A30 1.87298 -0.00007 0.00000 -0.00048 -0.00048 1.87250 A31 1.92726 0.00017 0.00000 0.00041 0.00039 1.92765 A32 1.77921 0.00001 0.00000 0.00026 0.00017 1.77938 A33 2.81011 0.00001 0.00000 0.00099 0.00089 2.81100 A34 1.94204 0.00035 0.00000 0.00185 0.00183 1.94387 A35 1.80135 -0.00011 0.00000 0.00054 0.00044 1.80179 D1 3.00248 -0.00007 0.00000 -0.00194 -0.00194 3.00054 D2 -1.08315 0.00001 0.00000 -0.00076 -0.00076 -1.08391 D3 0.97929 0.00002 0.00000 -0.00072 -0.00071 0.97858 D4 -1.19641 -0.00005 0.00000 -0.00178 -0.00178 -1.19820 D5 1.00114 0.00004 0.00000 -0.00061 -0.00061 1.00053 D6 3.06358 0.00004 0.00000 -0.00056 -0.00056 3.06302 D7 0.90537 -0.00007 0.00000 -0.00227 -0.00227 0.90310 D8 3.10293 0.00002 0.00000 -0.00109 -0.00110 3.10183 D9 -1.11782 0.00002 0.00000 -0.00105 -0.00104 -1.11886 D10 0.44248 -0.00001 0.00000 -0.00425 -0.00425 0.43823 D11 -1.73168 -0.00005 0.00000 -0.00373 -0.00373 -1.73541 D12 2.35679 -0.00011 0.00000 -0.00551 -0.00551 2.35128 D13 2.64413 0.00004 0.00000 -0.00400 -0.00400 2.64013 D14 0.46996 0.00000 0.00000 -0.00347 -0.00347 0.46649 D15 -1.72475 -0.00006 0.00000 -0.00525 -0.00525 -1.73000 D16 -1.60486 0.00003 0.00000 -0.00385 -0.00385 -1.60871 D17 2.50416 0.00000 0.00000 -0.00332 -0.00333 2.50083 D18 0.30945 -0.00007 0.00000 -0.00511 -0.00511 0.30434 D19 2.59970 -0.00003 0.00000 0.00299 0.00300 2.60270 D20 0.52209 0.00005 0.00000 0.00400 0.00402 0.52611 D21 -1.55990 0.00000 0.00000 0.00263 0.00265 -1.55725 D22 -1.08816 0.00003 0.00000 0.00762 0.00762 -1.08054 D23 -3.10037 0.00008 0.00000 0.00819 0.00819 -3.09217 D24 1.05314 0.00019 0.00000 0.01163 0.01163 1.06477 D25 3.03535 -0.00011 0.00000 0.00720 0.00720 3.04255 D26 1.02314 -0.00005 0.00000 0.00778 0.00778 1.03091 D27 -1.10654 0.00005 0.00000 0.01121 0.01122 -1.09533 D28 1.08973 -0.00003 0.00000 0.00905 0.00905 1.09878 D29 -0.92248 0.00002 0.00000 0.00963 0.00962 -0.91286 D30 -3.05216 0.00012 0.00000 0.01306 0.01306 -3.03910 D31 1.15845 0.00008 0.00000 0.00350 0.00348 1.16193 D32 -3.12328 -0.00004 0.00000 0.00287 0.00286 -3.12043 D33 -1.07748 -0.00025 0.00000 0.00052 0.00051 -1.07697 D34 0.96433 -0.00004 0.00000 -0.00152 -0.00152 0.96281 D35 3.05266 -0.00009 0.00000 -0.00265 -0.00265 3.05001 D36 -1.14820 -0.00010 0.00000 -0.00259 -0.00259 -1.15079 D37 3.08776 0.00013 0.00000 0.00320 0.00320 3.09096 D38 -1.10710 0.00008 0.00000 0.00207 0.00207 -1.10503 D39 0.97523 0.00007 0.00000 0.00213 0.00213 0.97736 D40 -1.14238 0.00002 0.00000 0.00185 0.00185 -1.14053 D41 0.94595 -0.00004 0.00000 0.00073 0.00073 0.94668 D42 3.02828 -0.00004 0.00000 0.00079 0.00079 3.02906 D43 1.10165 0.00014 0.00000 -0.00409 -0.00409 1.09756 D44 -0.03543 0.00001 0.00000 0.04242 0.04242 0.00700 D45 0.21281 -0.00018 0.00000 -0.04722 -0.04722 0.16558 D46 -1.28775 -0.00006 0.00000 0.00916 0.00918 -1.27857 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.029812 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-9.757907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353900 2.252315 0.301415 2 1 0 0.112675 2.395094 1.354931 3 1 0 1.435259 2.310363 0.188449 4 1 0 -0.102215 3.055273 -0.274079 5 6 0 -0.153361 0.907829 -0.169854 6 1 0 -0.051027 0.800419 -1.250533 7 6 0 0.496262 -0.277719 0.567973 8 1 0 0.837836 0.061889 1.548444 9 6 0 1.628171 -0.964494 -0.175387 10 1 0 1.230537 -1.379167 -1.102273 11 1 0 1.957413 -1.807439 0.433545 12 6 0 2.808881 -0.047245 -0.472430 13 1 0 3.191862 0.419937 0.436615 14 1 0 3.622549 -0.614532 -0.921197 15 1 0 2.542386 0.745739 -1.171928 16 8 0 -1.570711 0.885233 0.117579 17 8 0 -2.226631 0.125718 -0.793685 18 1 0 -1.756984 -0.937754 -0.608004 19 8 0 -0.530268 -1.224449 0.940779 20 8 0 -1.088526 -1.804684 -0.151908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.088792 1.765527 0.000000 4 H 1.088107 1.770787 1.769930 0.000000 5 C 1.512299 2.146556 2.149231 2.150580 0.000000 6 H 2.163448 3.059122 2.561180 2.457732 1.090815 7 C 2.548017 2.812538 2.779194 3.489422 1.540104 8 H 2.566562 2.450950 2.694835 3.628448 2.156533 9 C 3.492702 3.990669 3.300648 4.377500 2.584469 10 H 3.990801 4.640314 3.914141 4.703870 2.831065 11 H 4.366957 4.681164 4.158005 5.328111 3.491724 12 C 3.451629 4.071093 2.807475 4.259043 3.127075 13 H 3.380816 3.771729 2.592480 4.277970 3.434583 14 H 4.516377 5.153429 3.817141 5.268786 4.139999 15 H 3.038089 3.874130 2.350405 3.624086 2.880534 16 O 2.367875 2.577695 3.327442 2.649330 1.446378 17 O 3.518636 3.903713 4.375694 3.655876 2.302024 18 H 3.931845 4.296116 4.623312 4.335208 2.483900 19 O 3.643957 3.699458 4.113902 4.469355 2.433551 20 O 4.329588 4.620778 4.839312 4.960536 2.869247 6 7 8 9 10 6 H 0.000000 7 C 2.183775 0.000000 8 H 3.028164 1.092396 0.000000 9 C 2.662811 1.518375 2.156313 0.000000 10 H 2.532782 2.131213 3.042558 1.090497 0.000000 11 H 3.697415 2.119688 2.447619 1.090759 1.752285 12 C 3.082703 2.546323 2.825042 1.524355 2.159140 13 H 3.675264 2.787515 2.627889 2.176311 3.074370 14 H 3.950407 3.479187 3.783028 2.157835 2.517772 15 H 2.595180 2.874256 3.282311 2.180317 2.498203 16 O 2.046549 2.414061 2.919995 3.706773 3.802964 17 O 2.323184 3.070996 3.857538 4.053437 3.783109 18 H 2.518804 2.625964 3.518898 3.412791 3.060136 19 O 3.021855 1.445353 1.973735 2.443821 2.701561 20 O 3.011634 2.315471 3.175872 2.843750 2.542108 11 12 13 14 15 11 H 0.000000 12 C 2.155010 0.000000 13 H 2.546582 1.091466 0.000000 14 H 2.455815 1.088697 1.760475 0.000000 15 H 3.072206 1.090478 1.765044 1.754980 0.000000 16 O 4.449492 4.516465 4.795872 5.504389 4.312755 17 O 4.769635 5.048713 5.564196 5.897214 4.824004 18 H 3.954482 4.653870 5.236949 5.398327 4.651530 19 O 2.604942 3.812202 4.100298 4.591823 4.217389 20 O 3.101695 4.287319 4.859735 4.919603 4.552869 16 17 18 19 20 16 O 0.000000 17 O 1.355543 0.000000 18 H 1.970901 1.177292 0.000000 19 O 2.492175 2.776501 1.996436 0.000000 20 O 2.746048 2.331010 1.185929 1.357309 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388367 2.242045 0.316265 2 1 0 0.151487 2.382886 1.371027 3 1 0 1.470416 2.281162 0.201768 4 1 0 -0.054051 3.056555 -0.253662 5 6 0 -0.143952 0.909806 -0.162092 6 1 0 -0.045343 0.807007 -1.243565 7 6 0 0.485271 -0.291698 0.567558 8 1 0 0.834542 0.035811 1.549432 9 6 0 1.603330 -0.994425 -0.181828 10 1 0 1.196735 -1.396288 -1.110467 11 1 0 1.918228 -1.846813 0.421519 12 6 0 2.799991 -0.096965 -0.475473 13 1 0 3.192859 0.357771 0.435662 14 1 0 3.602508 -0.676216 -0.929011 15 1 0 2.546777 0.704875 -1.169790 16 8 0 -1.561009 0.911182 0.127662 17 8 0 -2.232074 0.169126 -0.786952 18 1 0 -1.781483 -0.903770 -0.608401 19 8 0 -0.557646 -1.221878 0.936521 20 8 0 -1.128111 -1.785375 -0.158618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0771701 1.4158085 0.9834960 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 521.6774412560 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 = 521.6646609354 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: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000546 0.000164 -0.001623 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832406743 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001649 -0.000007119 -0.000004571 2 1 0.000001410 -0.000001959 0.000003515 3 1 0.000020799 -0.000022465 -0.000009317 4 1 0.000004405 0.000002068 0.000001454 5 6 0.000012190 -0.000008921 -0.000009584 6 1 0.000013918 0.000002055 -0.000005467 7 6 -0.000015550 -0.000037138 -0.000006743 8 1 0.000005842 -0.000008448 0.000000392 9 6 -0.000006778 -0.000001100 0.000008300 10 1 -0.000011659 0.000006127 -0.000002494 11 1 -0.000000673 -0.000002682 -0.000002131 12 6 -0.000005702 0.000001223 -0.000001297 13 1 -0.000003168 0.000002094 0.000001880 14 1 0.000001178 0.000000228 -0.000000723 15 1 -0.000043912 0.000036236 0.000012599 16 8 -0.000000856 -0.000002467 0.000004895 17 8 -0.000022918 0.000016294 0.000008437 18 1 0.000046148 0.000004794 -0.000004165 19 8 -0.000017048 0.000020157 -0.000007276 20 8 0.000020725 0.000001022 0.000012296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046148 RMS 0.000013917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160058 RMS 0.000031768 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15210 0.00092 0.00193 0.00216 0.00269 Eigenvalues --- 0.00486 0.02280 0.03247 0.03336 0.03672 Eigenvalues --- 0.03824 0.04233 0.04334 0.04414 0.04474 Eigenvalues --- 0.04608 0.04981 0.05604 0.06676 0.07152 Eigenvalues --- 0.07252 0.08441 0.10641 0.11231 0.11951 Eigenvalues --- 0.12324 0.12972 0.13994 0.14415 0.15752 Eigenvalues --- 0.15987 0.17412 0.20187 0.20525 0.21985 Eigenvalues --- 0.23143 0.23451 0.24216 0.25558 0.27917 Eigenvalues --- 0.28537 0.29765 0.30852 0.32433 0.32637 Eigenvalues --- 0.32848 0.32909 0.33152 0.33251 0.33401 Eigenvalues --- 0.33608 0.33702 0.34077 0.41653 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65581 0.65345 0.23680 -0.23337 -0.07221 R10 D43 D46 A35 A14 1 0.07068 0.05888 0.05662 0.04751 0.03401 RFO step: Lambda0=1.588002174D-09 Lambda=-1.09454500D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216140 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05752 0.00002 0.00000 0.00002 0.00002 2.05754 R3 2.05622 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.85783 -0.00002 0.00000 -0.00004 -0.00004 2.85780 R5 2.06134 0.00001 0.00000 0.00006 0.00006 2.06140 R6 2.91038 -0.00004 0.00000 0.00004 0.00005 2.91042 R7 2.73326 0.00000 0.00000 -0.00008 -0.00008 2.73318 R8 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R9 2.86931 -0.00008 0.00000 -0.00017 -0.00017 2.86914 R10 2.73132 -0.00003 0.00000 -0.00027 -0.00027 2.73105 R11 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R12 2.06124 0.00000 0.00000 -0.00002 -0.00002 2.06122 R13 2.88061 -0.00002 0.00000 0.00000 0.00000 2.88061 R14 2.06257 0.00000 0.00000 0.00002 0.00002 2.06259 R15 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R16 2.06070 0.00003 0.00000 0.00010 0.00010 2.06080 R17 2.56160 -0.00002 0.00000 0.00017 0.00017 2.56177 R18 2.22476 0.00002 0.00000 -0.00017 -0.00017 2.22459 R19 2.24108 0.00000 0.00000 0.00010 0.00010 2.24118 R20 2.56494 -0.00002 0.00000 0.00004 0.00004 2.56498 A1 1.88919 0.00001 0.00000 0.00003 0.00003 1.88922 A2 1.89833 0.00000 0.00000 0.00008 0.00008 1.89841 A3 1.92129 0.00001 0.00000 0.00004 0.00004 1.92134 A4 1.89875 0.00001 0.00000 0.00002 0.00002 1.89877 A5 1.92645 -0.00004 0.00000 -0.00029 -0.00029 1.92616 A6 1.92905 0.00001 0.00000 0.00012 0.00012 1.92917 A7 1.94422 -0.00001 0.00000 -0.00022 -0.00022 1.94399 A8 1.97533 -0.00003 0.00000 -0.00010 -0.00010 1.97523 A9 1.85527 0.00003 0.00000 0.00017 0.00017 1.85544 A10 1.93827 0.00001 0.00000 -0.00012 -0.00013 1.93814 A11 1.86217 0.00000 0.00000 0.00012 0.00012 1.86229 A12 1.88190 0.00000 0.00000 0.00021 0.00021 1.88211 A13 1.89924 0.00003 0.00000 0.00015 0.00015 1.89939 A14 2.01316 -0.00013 0.00000 -0.00099 -0.00099 2.01217 A15 1.90521 0.00004 0.00000 0.00023 0.00023 1.90544 A16 1.92510 0.00002 0.00000 0.00003 0.00003 1.92513 A17 1.76624 -0.00002 0.00000 0.00013 0.00013 1.76638 A18 1.93849 0.00006 0.00000 0.00060 0.00060 1.93909 A19 1.89262 0.00003 0.00000 -0.00018 -0.00018 1.89243 A20 1.87680 0.00006 0.00000 0.00069 0.00069 1.87749 A21 1.98302 -0.00016 0.00000 -0.00103 -0.00103 1.98200 A22 1.86576 -0.00002 0.00000 0.00020 0.00020 1.86596 A23 1.92369 0.00005 0.00000 -0.00001 -0.00001 1.92368 A24 1.91772 0.00005 0.00000 0.00041 0.00041 1.91813 A25 1.94663 0.00000 0.00000 -0.00012 -0.00012 1.94651 A26 1.92375 0.00002 0.00000 0.00035 0.00035 1.92410 A27 1.95334 -0.00004 0.00000 -0.00047 -0.00047 1.95287 A28 1.87979 0.00000 0.00000 0.00011 0.00011 1.87991 A29 1.88467 0.00000 0.00000 -0.00022 -0.00022 1.88444 A30 1.87250 0.00003 0.00000 0.00038 0.00038 1.87289 A31 1.92765 -0.00002 0.00000 -0.00006 -0.00007 1.92759 A32 1.77938 -0.00002 0.00000 -0.00001 -0.00002 1.77936 A33 2.81100 0.00002 0.00000 0.00061 0.00060 2.81160 A34 1.94387 -0.00005 0.00000 -0.00008 -0.00008 1.94379 A35 1.80179 0.00001 0.00000 -0.00001 -0.00002 1.80176 D1 3.00054 0.00002 0.00000 -0.00042 -0.00042 3.00013 D2 -1.08391 0.00000 0.00000 -0.00084 -0.00084 -1.08476 D3 0.97858 0.00000 0.00000 -0.00054 -0.00054 0.97804 D4 -1.19820 0.00001 0.00000 -0.00054 -0.00054 -1.19874 D5 1.00053 -0.00001 0.00000 -0.00096 -0.00097 0.99956 D6 3.06302 -0.00001 0.00000 -0.00066 -0.00066 3.06236 D7 0.90310 0.00001 0.00000 -0.00062 -0.00062 0.90248 D8 3.10183 -0.00001 0.00000 -0.00105 -0.00105 3.10078 D9 -1.11886 -0.00001 0.00000 -0.00074 -0.00074 -1.11961 D10 0.43823 0.00001 0.00000 -0.00092 -0.00092 0.43730 D11 -1.73541 0.00005 0.00000 -0.00035 -0.00035 -1.73576 D12 2.35128 0.00003 0.00000 -0.00058 -0.00058 2.35070 D13 2.64013 -0.00001 0.00000 -0.00140 -0.00140 2.63873 D14 0.46649 0.00002 0.00000 -0.00083 -0.00083 0.46566 D15 -1.73000 0.00000 0.00000 -0.00106 -0.00106 -1.73106 D16 -1.60871 -0.00001 0.00000 -0.00121 -0.00121 -1.60992 D17 2.50083 0.00003 0.00000 -0.00064 -0.00064 2.50020 D18 0.30434 0.00001 0.00000 -0.00087 -0.00087 0.30347 D19 2.60270 0.00001 0.00000 0.00080 0.00080 2.60349 D20 0.52611 0.00000 0.00000 0.00091 0.00091 0.52702 D21 -1.55725 -0.00001 0.00000 0.00089 0.00089 -1.55636 D22 -1.08054 0.00000 0.00000 -0.00115 -0.00115 -1.08169 D23 -3.09217 -0.00002 0.00000 -0.00165 -0.00165 -3.09383 D24 1.06477 -0.00003 0.00000 -0.00200 -0.00200 1.06277 D25 3.04255 0.00003 0.00000 -0.00062 -0.00062 3.04193 D26 1.03091 0.00001 0.00000 -0.00112 -0.00112 1.02979 D27 -1.09533 0.00000 0.00000 -0.00147 -0.00147 -1.09680 D28 1.09878 0.00001 0.00000 -0.00113 -0.00113 1.09765 D29 -0.91286 -0.00002 0.00000 -0.00163 -0.00163 -0.91449 D30 -3.03910 -0.00002 0.00000 -0.00197 -0.00197 -3.04107 D31 1.16193 -0.00002 0.00000 0.00068 0.00068 1.16260 D32 -3.12043 0.00002 0.00000 0.00100 0.00099 -3.11943 D33 -1.07697 0.00007 0.00000 0.00136 0.00135 -1.07561 D34 0.96281 0.00001 0.00000 0.00268 0.00268 0.96549 D35 3.05001 0.00002 0.00000 0.00298 0.00298 3.05299 D36 -1.15079 0.00004 0.00000 0.00339 0.00339 -1.14740 D37 3.09096 -0.00003 0.00000 0.00171 0.00171 3.09267 D38 -1.10503 -0.00002 0.00000 0.00201 0.00201 -1.10302 D39 0.97736 0.00000 0.00000 0.00242 0.00242 0.97978 D40 -1.14053 0.00000 0.00000 0.00220 0.00220 -1.13832 D41 0.94668 0.00001 0.00000 0.00250 0.00250 0.94917 D42 3.02906 0.00003 0.00000 0.00291 0.00291 3.03197 D43 1.09756 -0.00002 0.00000 -0.00223 -0.00223 1.09533 D44 0.00700 0.00001 0.00000 0.01336 0.01336 0.02036 D45 0.16558 0.00001 0.00000 -0.01381 -0.01381 0.15178 D46 -1.27857 0.00002 0.00000 0.00250 0.00250 -1.27607 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010200 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-5.464718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355110 2.251718 0.301667 2 1 0 0.112295 2.395251 1.354714 3 1 0 1.436726 2.308493 0.190444 4 1 0 -0.099183 3.054846 -0.275034 5 6 0 -0.152465 0.907432 -0.169773 6 1 0 -0.048734 0.799796 -1.250328 7 6 0 0.495938 -0.278247 0.568966 8 1 0 0.837708 0.061543 1.549301 9 6 0 1.627616 -0.965075 -0.174513 10 1 0 1.229453 -1.380393 -1.100887 11 1 0 1.958313 -1.807384 0.434495 12 6 0 2.806628 -0.046139 -0.473080 13 1 0 3.191056 0.420279 0.435759 14 1 0 3.619995 -0.611581 -0.924683 15 1 0 2.536988 0.747688 -1.170496 16 8 0 -1.570139 0.885622 0.115918 17 8 0 -2.225154 0.125298 -0.795456 18 1 0 -1.754263 -0.937526 -0.609786 19 8 0 -0.531147 -1.224102 0.941915 20 8 0 -1.088729 -1.805193 -0.150689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090169 0.000000 3 H 1.088801 1.765551 0.000000 4 H 1.088109 1.770838 1.769952 0.000000 5 C 1.512280 2.146570 2.149013 2.150652 0.000000 6 H 2.163297 3.059027 2.560973 2.457436 1.090846 7 C 2.547941 2.812859 2.778414 3.489415 1.540129 8 H 2.566390 2.451587 2.693343 3.628474 2.156661 9 C 3.491958 3.990805 3.299375 4.376266 2.583601 10 H 3.990471 4.640421 3.913869 4.703047 2.830339 11 H 4.366258 4.681530 4.155966 5.327101 3.491526 12 C 3.448234 4.069478 2.803780 4.254300 3.123704 13 H 3.378571 3.771441 2.589055 4.274558 3.432655 14 H 4.512415 5.151762 3.812742 5.262795 4.136272 15 H 3.031495 3.869146 2.344962 3.615830 2.874043 16 O 2.367974 2.577630 3.327364 2.649922 1.446338 17 O 3.518963 3.903791 4.375809 3.656890 2.302011 18 H 3.930836 4.295428 4.621625 4.334787 2.482587 19 O 3.643719 3.699207 4.112962 4.469558 2.433657 20 O 4.329876 4.620869 4.839082 4.961315 2.869720 6 7 8 9 10 6 H 0.000000 7 C 2.183729 0.000000 8 H 3.027989 1.092393 0.000000 9 C 2.661259 1.518285 2.156254 0.000000 10 H 2.531664 2.131004 3.042391 1.090501 0.000000 11 H 3.696519 2.120114 2.447741 1.090750 1.752414 12 C 3.077793 2.545392 2.824583 1.524354 2.159133 13 H 3.671943 2.787355 2.628101 2.176231 3.074343 14 H 3.944313 3.478769 3.783492 2.158075 2.517302 15 H 2.587479 2.871264 3.279580 2.180022 2.498644 16 O 2.046623 2.414232 2.920859 3.706085 3.801730 17 O 2.323501 3.070641 3.857859 4.051953 3.780834 18 H 2.517421 2.624406 3.518254 3.409887 3.056121 19 O 3.022385 1.445211 1.973719 2.444129 2.701330 20 O 3.012767 2.315305 3.175820 2.843396 2.541122 11 12 13 14 15 11 H 0.000000 12 C 2.155300 0.000000 13 H 2.546005 1.091476 0.000000 14 H 2.457336 1.088685 1.760547 0.000000 15 H 3.072337 1.090530 1.764952 1.755260 0.000000 16 O 4.450140 4.513445 4.794562 5.501087 4.306086 17 O 4.769637 5.045012 5.562215 5.892831 4.817263 18 H 3.953529 4.649191 5.233830 5.393334 4.644263 19 O 2.606742 3.811896 4.100607 4.592532 4.214699 20 O 3.102726 4.286259 4.859343 4.918929 4.550059 16 17 18 19 20 16 O 0.000000 17 O 1.355633 0.000000 18 H 1.970892 1.177203 0.000000 19 O 2.492530 2.776508 1.996475 0.000000 20 O 2.746511 2.331091 1.185981 1.357331 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392509 2.240840 0.317604 2 1 0 0.154462 2.382219 1.372030 3 1 0 1.474818 2.277331 0.204627 4 1 0 -0.047158 3.056362 -0.253008 5 6 0 -0.141945 0.909749 -0.161508 6 1 0 -0.042309 0.807138 -1.242936 7 6 0 0.484663 -0.293064 0.568287 8 1 0 0.834769 0.033656 1.550123 9 6 0 1.601420 -0.996887 -0.181830 10 1 0 1.193565 -1.398374 -1.110083 11 1 0 1.916813 -1.849392 0.421077 12 6 0 2.797507 -0.099089 -0.476773 13 1 0 3.192591 0.353868 0.434303 14 1 0 3.598908 -0.677268 -0.933612 15 1 0 2.542056 0.704333 -1.168518 16 8 0 -1.559247 0.913606 0.126818 17 8 0 -2.230580 0.172072 -0.788158 18 1 0 -1.780079 -0.900874 -0.610277 19 8 0 -0.559912 -1.221206 0.937137 20 8 0 -1.130681 -1.784259 -0.158099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0765186 1.4167998 0.9841525 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 521.7283785142 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 = 521.7155902234 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: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000011 0.000685 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832406978 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000737 0.000007854 0.000005516 2 1 0.000000492 -0.000002254 0.000002623 3 1 0.000000275 0.000010003 0.000008527 4 1 -0.000001969 -0.000000387 0.000007287 5 6 -0.000028105 0.000001976 0.000006102 6 1 -0.000010751 -0.000002273 0.000004790 7 6 -0.000000980 0.000009358 -0.000003992 8 1 -0.000007500 -0.000002495 0.000002573 9 6 0.000011385 0.000006061 -0.000004260 10 1 0.000004701 -0.000003761 -0.000000718 11 1 -0.000000094 0.000002863 -0.000002234 12 6 -0.000004221 0.000000321 -0.000001685 13 1 0.000004567 -0.000006679 -0.000002718 14 1 -0.000003322 0.000001648 -0.000005727 15 1 0.000032078 -0.000023200 -0.000010317 16 8 -0.000013066 -0.000024370 -0.000018684 17 8 0.000059056 0.000028931 -0.000001392 18 1 -0.000064849 -0.000015371 0.000049579 19 8 -0.000012418 -0.000022402 -0.000024346 20 8 0.000035458 0.000034177 -0.000010925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064849 RMS 0.000018104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109131 RMS 0.000020317 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15210 0.00113 0.00193 0.00214 0.00263 Eigenvalues --- 0.00467 0.02280 0.03253 0.03338 0.03673 Eigenvalues --- 0.03825 0.04237 0.04333 0.04417 0.04486 Eigenvalues --- 0.04608 0.05000 0.05604 0.06676 0.07152 Eigenvalues --- 0.07253 0.08437 0.10645 0.11231 0.11953 Eigenvalues --- 0.12324 0.12982 0.14013 0.14419 0.15769 Eigenvalues --- 0.15989 0.17435 0.20213 0.20524 0.22014 Eigenvalues --- 0.23150 0.23465 0.24226 0.25556 0.27915 Eigenvalues --- 0.28535 0.29780 0.30929 0.32433 0.32637 Eigenvalues --- 0.32848 0.32913 0.33154 0.33252 0.33399 Eigenvalues --- 0.33605 0.33712 0.34082 0.41668 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65584 0.65340 0.23677 -0.23342 -0.07236 R10 D43 D46 A35 A14 1 0.07075 0.05857 0.05647 0.04749 0.03391 RFO step: Lambda0=1.972126629D-11 Lambda=-5.55348640D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110801 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.85780 0.00002 0.00000 0.00002 0.00002 2.85781 R5 2.06140 0.00000 0.00000 -0.00003 -0.00003 2.06137 R6 2.91042 0.00002 0.00000 -0.00009 -0.00009 2.91033 R7 2.73318 -0.00001 0.00000 0.00006 0.00006 2.73324 R8 2.06432 0.00000 0.00000 0.00000 0.00000 2.06433 R9 2.86914 0.00005 0.00000 0.00006 0.00006 2.86921 R10 2.73105 0.00001 0.00000 0.00012 0.00012 2.73117 R11 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R12 2.06122 0.00000 0.00000 0.00001 0.00001 2.06123 R13 2.88061 0.00001 0.00000 -0.00001 -0.00001 2.88061 R14 2.06259 0.00000 0.00000 -0.00001 -0.00001 2.06258 R15 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R16 2.06080 -0.00002 0.00000 -0.00004 -0.00004 2.06076 R17 2.56177 -0.00004 0.00000 -0.00012 -0.00012 2.56166 R18 2.22459 -0.00001 0.00000 0.00007 0.00007 2.22466 R19 2.24118 -0.00001 0.00000 0.00005 0.00005 2.24123 R20 2.56498 -0.00003 0.00000 -0.00008 -0.00008 2.56491 A1 1.88922 -0.00001 0.00000 -0.00001 -0.00001 1.88921 A2 1.89841 0.00000 0.00000 -0.00004 -0.00004 1.89837 A3 1.92134 -0.00001 0.00000 -0.00001 -0.00001 1.92132 A4 1.89877 0.00000 0.00000 0.00000 0.00000 1.89876 A5 1.92616 0.00002 0.00000 0.00013 0.00013 1.92629 A6 1.92917 0.00000 0.00000 -0.00007 -0.00007 1.92910 A7 1.94399 0.00001 0.00000 0.00012 0.00012 1.94412 A8 1.97523 0.00001 0.00000 0.00009 0.00009 1.97532 A9 1.85544 -0.00001 0.00000 -0.00001 -0.00001 1.85543 A10 1.93814 0.00000 0.00000 0.00003 0.00003 1.93817 A11 1.86229 0.00000 0.00000 -0.00005 -0.00005 1.86224 A12 1.88211 0.00000 0.00000 -0.00020 -0.00020 1.88190 A13 1.89939 -0.00002 0.00000 -0.00003 -0.00003 1.89935 A14 2.01217 0.00008 0.00000 0.00041 0.00041 2.01258 A15 1.90544 -0.00003 0.00000 -0.00015 -0.00015 1.90529 A16 1.92513 -0.00001 0.00000 0.00005 0.00005 1.92518 A17 1.76638 0.00001 0.00000 -0.00004 -0.00004 1.76634 A18 1.93909 -0.00004 0.00000 -0.00030 -0.00030 1.93879 A19 1.89243 -0.00002 0.00000 -0.00001 -0.00001 1.89243 A20 1.87749 -0.00004 0.00000 -0.00027 -0.00027 1.87722 A21 1.98200 0.00011 0.00000 0.00048 0.00048 1.98248 A22 1.86596 0.00002 0.00000 -0.00008 -0.00008 1.86589 A23 1.92368 -0.00003 0.00000 0.00000 0.00000 1.92368 A24 1.91813 -0.00003 0.00000 -0.00016 -0.00016 1.91797 A25 1.94651 0.00000 0.00000 0.00006 0.00006 1.94657 A26 1.92410 -0.00001 0.00000 -0.00014 -0.00014 1.92395 A27 1.95287 0.00003 0.00000 0.00017 0.00017 1.95304 A28 1.87991 0.00000 0.00000 -0.00005 -0.00005 1.87985 A29 1.88444 0.00000 0.00000 0.00009 0.00009 1.88454 A30 1.87289 -0.00002 0.00000 -0.00014 -0.00014 1.87274 A31 1.92759 0.00000 0.00000 -0.00001 -0.00001 1.92758 A32 1.77936 0.00001 0.00000 -0.00006 -0.00007 1.77930 A33 2.81160 -0.00001 0.00000 -0.00034 -0.00034 2.81126 A34 1.94379 0.00001 0.00000 -0.00007 -0.00007 1.94372 A35 1.80176 -0.00001 0.00000 -0.00006 -0.00007 1.80169 D1 3.00013 -0.00001 0.00000 0.00018 0.00018 3.00031 D2 -1.08476 0.00000 0.00000 0.00039 0.00039 -1.08437 D3 0.97804 0.00000 0.00000 0.00018 0.00018 0.97823 D4 -1.19874 -0.00001 0.00000 0.00025 0.00025 -1.19849 D5 0.99956 0.00000 0.00000 0.00046 0.00046 1.00002 D6 3.06236 0.00000 0.00000 0.00025 0.00025 3.06261 D7 0.90248 0.00000 0.00000 0.00029 0.00029 0.90277 D8 3.10078 0.00001 0.00000 0.00050 0.00050 3.10128 D9 -1.11961 0.00001 0.00000 0.00029 0.00029 -1.11931 D10 0.43730 0.00000 0.00000 0.00129 0.00129 0.43859 D11 -1.73576 -0.00002 0.00000 0.00095 0.00094 -1.73482 D12 2.35070 -0.00001 0.00000 0.00115 0.00115 2.35185 D13 2.63873 0.00001 0.00000 0.00155 0.00155 2.64027 D14 0.46566 -0.00001 0.00000 0.00120 0.00120 0.46686 D15 -1.73106 0.00000 0.00000 0.00141 0.00141 -1.72965 D16 -1.60992 0.00001 0.00000 0.00138 0.00138 -1.60854 D17 2.50020 -0.00001 0.00000 0.00104 0.00104 2.50123 D18 0.30347 0.00000 0.00000 0.00124 0.00124 0.30472 D19 2.60349 -0.00001 0.00000 -0.00096 -0.00096 2.60253 D20 0.52702 -0.00001 0.00000 -0.00107 -0.00107 0.52595 D21 -1.55636 0.00000 0.00000 -0.00097 -0.00097 -1.55733 D22 -1.08169 0.00000 0.00000 0.00007 0.00007 -1.08162 D23 -3.09383 0.00001 0.00000 0.00030 0.00030 -3.09353 D24 1.06277 0.00001 0.00000 0.00038 0.00038 1.06315 D25 3.04193 -0.00002 0.00000 -0.00024 -0.00024 3.04169 D26 1.02979 -0.00001 0.00000 -0.00001 -0.00001 1.02978 D27 -1.09680 0.00000 0.00000 0.00007 0.00007 -1.09672 D28 1.09765 -0.00001 0.00000 -0.00006 -0.00006 1.09759 D29 -0.91449 0.00001 0.00000 0.00017 0.00017 -0.91431 D30 -3.04107 0.00001 0.00000 0.00026 0.00026 -3.04082 D31 1.16260 0.00002 0.00000 -0.00085 -0.00085 1.16175 D32 -3.11943 -0.00001 0.00000 -0.00096 -0.00097 -3.12040 D33 -1.07561 -0.00004 0.00000 -0.00105 -0.00105 -1.07667 D34 0.96549 0.00000 0.00000 -0.00113 -0.00113 0.96437 D35 3.05299 -0.00001 0.00000 -0.00124 -0.00124 3.05174 D36 -1.14740 -0.00002 0.00000 -0.00141 -0.00141 -1.14881 D37 3.09267 0.00002 0.00000 -0.00080 -0.00080 3.09187 D38 -1.10302 0.00001 0.00000 -0.00092 -0.00092 -1.10394 D39 0.97978 0.00000 0.00000 -0.00108 -0.00108 0.97869 D40 -1.13832 0.00000 0.00000 -0.00099 -0.00099 -1.13931 D41 0.94917 -0.00001 0.00000 -0.00111 -0.00111 0.94806 D42 3.03197 -0.00002 0.00000 -0.00128 -0.00128 3.03069 D43 1.09533 0.00001 0.00000 0.00142 0.00142 1.09675 D44 0.02036 -0.00001 0.00000 -0.01040 -0.01040 0.00996 D45 0.15178 0.00001 0.00000 0.01121 0.01121 0.16299 D46 -1.27607 -0.00002 0.00000 -0.00220 -0.00219 -1.27827 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-2.776633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354990 2.251704 0.301250 2 1 0 0.113240 2.395143 1.354555 3 1 0 1.436470 2.308807 0.188898 4 1 0 -0.100141 3.054744 -0.274913 5 6 0 -0.152874 0.907353 -0.169721 6 1 0 -0.050137 0.799586 -1.250341 7 6 0 0.495981 -0.278292 0.568581 8 1 0 0.837244 0.061228 1.549189 9 6 0 1.628074 -0.964781 -0.174647 10 1 0 1.230295 -1.380042 -1.101211 11 1 0 1.958389 -1.807190 0.434436 12 6 0 2.807519 -0.046218 -0.472637 13 1 0 3.191130 0.420802 0.436234 14 1 0 3.621231 -0.612241 -0.922900 15 1 0 2.538961 0.747050 -1.171074 16 8 0 -1.570326 0.885427 0.117221 17 8 0 -2.226196 0.126041 -0.794227 18 1 0 -1.756353 -0.937327 -0.608780 19 8 0 -0.530882 -1.224765 0.940817 20 8 0 -1.088607 -1.804701 -0.152278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.088799 1.765544 0.000000 4 H 1.088109 1.770811 1.769948 0.000000 5 C 1.512289 2.146568 2.149115 2.150613 0.000000 6 H 2.163379 3.059081 2.561086 2.457580 1.090829 7 C 2.547984 2.812738 2.778805 3.489408 1.540083 8 H 2.566731 2.451371 2.694638 3.628660 2.156598 9 C 3.491847 3.990272 3.299281 4.376455 2.583929 10 H 3.990318 4.640110 3.913374 4.703207 2.830726 11 H 4.366148 4.680897 4.156215 5.327206 3.491588 12 C 3.448804 4.069155 2.804202 4.255532 3.124898 13 H 3.378478 3.770244 2.589318 4.275026 3.433115 14 H 4.513209 5.151424 3.813372 5.264531 4.137671 15 H 3.033389 3.870288 2.346081 3.618482 2.876522 16 O 2.367999 2.577718 3.327457 2.649745 1.446370 17 O 3.518669 3.903722 4.375628 3.656104 2.301982 18 H 3.931392 4.295977 4.622531 4.334875 2.483297 19 O 3.644125 3.699974 4.113634 4.469646 2.433539 20 O 4.329444 4.621003 4.838736 4.960475 2.868996 6 7 8 9 10 6 H 0.000000 7 C 2.183699 0.000000 8 H 3.028199 1.092395 0.000000 9 C 2.662048 1.518319 2.156321 0.000000 10 H 2.532296 2.131028 3.042429 1.090500 0.000000 11 H 3.697017 2.119944 2.447576 1.090754 1.752367 12 C 3.080001 2.545821 2.825122 1.524351 2.159126 13 H 3.673394 2.787486 2.628449 2.176272 3.074353 14 H 3.947077 3.478970 3.783567 2.157972 2.517516 15 H 2.590844 2.872541 3.281162 2.180125 2.498401 16 O 2.046600 2.414040 2.919971 3.706511 3.802685 17 O 2.323130 3.070989 3.857520 4.053292 3.782838 18 H 2.517864 2.625550 3.518620 3.412268 3.059175 19 O 3.021636 1.445275 1.973744 2.443961 2.701062 20 O 3.011058 2.315272 3.175781 2.843647 2.541283 11 12 13 14 15 11 H 0.000000 12 C 2.155186 0.000000 13 H 2.546292 1.091472 0.000000 14 H 2.456687 1.088690 1.760514 0.000000 15 H 3.072274 1.090510 1.764993 1.755156 0.000000 16 O 4.450016 4.514580 4.794696 5.502466 4.308722 17 O 4.770508 5.046918 5.563123 5.895255 4.820206 18 H 3.955284 4.652047 5.235853 5.396551 4.647905 19 O 2.606168 3.812053 4.100716 4.592241 4.215693 20 O 3.102971 4.286572 4.859564 4.919187 4.550673 16 17 18 19 20 16 O 0.000000 17 O 1.355570 0.000000 18 H 1.970817 1.177241 0.000000 19 O 2.492321 2.776534 1.996409 0.000000 20 O 2.746174 2.331089 1.186008 1.357291 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391363 2.241061 0.316602 2 1 0 0.154256 2.382521 1.371229 3 1 0 1.473530 2.278353 0.202550 4 1 0 -0.049483 3.056140 -0.253732 5 6 0 -0.142742 0.909523 -0.161683 6 1 0 -0.043994 0.806531 -1.243141 7 6 0 0.484827 -0.292761 0.568059 8 1 0 0.834215 0.034142 1.550092 9 6 0 1.602372 -0.995961 -0.181538 10 1 0 1.195138 -1.397855 -1.109887 11 1 0 1.917738 -1.848240 0.421711 12 6 0 2.798491 -0.098087 -0.476099 13 1 0 3.192509 0.355934 0.434904 14 1 0 3.600519 -0.676627 -0.931388 15 1 0 2.543779 0.704444 -1.169119 16 8 0 -1.559841 0.912686 0.127811 17 8 0 -2.231618 0.171534 -0.787054 18 1 0 -1.781695 -0.901678 -0.609061 19 8 0 -0.559134 -1.221893 0.936402 20 8 0 -1.129705 -1.784366 -0.159185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0772163 1.4163418 0.9838402 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 521.7137793333 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 = 521.7009940595 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: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000016 -0.000233 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832407163 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000155 0.000002003 0.000004022 2 1 0.000001000 -0.000001798 0.000002957 3 1 0.000003217 0.000000424 0.000003601 4 1 0.000000843 0.000000284 0.000004826 5 6 -0.000008293 0.000000144 0.000003356 6 1 -0.000000953 0.000001754 0.000001604 7 6 -0.000002878 -0.000000808 -0.000002294 8 1 0.000000055 -0.000002493 -0.000000145 9 6 0.000001360 0.000000422 -0.000001628 10 1 0.000000120 -0.000000224 -0.000002261 11 1 -0.000000546 0.000000436 -0.000002260 12 6 -0.000002949 0.000000083 -0.000001640 13 1 0.000001601 -0.000003546 -0.000001038 14 1 -0.000001808 0.000000693 -0.000004160 15 1 0.000005476 -0.000003380 -0.000001503 16 8 0.000001606 -0.000003244 -0.000003841 17 8 -0.000000162 0.000002348 0.000010594 18 1 0.000005896 0.000005824 -0.000009306 19 8 -0.000000176 -0.000003242 -0.000007138 20 8 -0.000003566 0.000004321 0.000006256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010594 RMS 0.000003485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017563 RMS 0.000003266 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15211 0.00032 0.00158 0.00191 0.00220 Eigenvalues --- 0.00468 0.02280 0.03259 0.03344 0.03673 Eigenvalues --- 0.03827 0.04234 0.04333 0.04422 0.04494 Eigenvalues --- 0.04609 0.05021 0.05605 0.06676 0.07153 Eigenvalues --- 0.07253 0.08450 0.10648 0.11232 0.11956 Eigenvalues --- 0.12324 0.12992 0.14023 0.14425 0.15792 Eigenvalues --- 0.15992 0.17462 0.20208 0.20530 0.22081 Eigenvalues --- 0.23155 0.23507 0.24238 0.25578 0.27931 Eigenvalues --- 0.28541 0.29775 0.30917 0.32434 0.32637 Eigenvalues --- 0.32851 0.32912 0.33152 0.33251 0.33398 Eigenvalues --- 0.33612 0.33694 0.34090 0.41718 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65584 0.65341 0.23673 -0.23342 -0.07229 R10 D43 D46 A35 A14 1 0.07068 0.05885 0.05646 0.04751 0.03407 RFO step: Lambda0=1.987905673D-11 Lambda=-4.97447976D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120498 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05622 R4 2.85781 0.00000 0.00000 0.00004 0.00004 2.85785 R5 2.06137 0.00000 0.00000 -0.00001 -0.00001 2.06135 R6 2.91033 0.00000 0.00000 -0.00008 -0.00008 2.91026 R7 2.73324 0.00000 0.00000 0.00002 0.00002 2.73326 R8 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R9 2.86921 0.00001 0.00000 0.00010 0.00010 2.86931 R10 2.73117 0.00000 0.00000 0.00009 0.00009 2.73127 R11 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R12 2.06123 0.00000 0.00000 0.00001 0.00001 2.06124 R13 2.88061 0.00000 0.00000 -0.00003 -0.00003 2.88057 R14 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R15 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 R16 2.06076 0.00000 0.00000 -0.00004 -0.00004 2.06073 R17 2.56166 -0.00001 0.00000 -0.00012 -0.00012 2.56154 R18 2.22466 0.00000 0.00000 -0.00006 -0.00006 2.22460 R19 2.24123 0.00000 0.00000 0.00000 0.00000 2.24123 R20 2.56491 -0.00001 0.00000 -0.00005 -0.00005 2.56486 A1 1.88921 0.00000 0.00000 -0.00002 -0.00002 1.88920 A2 1.89837 0.00000 0.00000 -0.00004 -0.00004 1.89833 A3 1.92132 0.00000 0.00000 -0.00009 -0.00009 1.92123 A4 1.89876 0.00000 0.00000 0.00002 0.00002 1.89879 A5 1.92629 0.00000 0.00000 0.00015 0.00015 1.92644 A6 1.92910 0.00000 0.00000 -0.00003 -0.00003 1.92908 A7 1.94412 0.00000 0.00000 0.00011 0.00011 1.94423 A8 1.97532 0.00000 0.00000 0.00005 0.00005 1.97537 A9 1.85543 0.00000 0.00000 -0.00003 -0.00003 1.85539 A10 1.93817 0.00000 0.00000 0.00007 0.00007 1.93824 A11 1.86224 0.00000 0.00000 -0.00004 -0.00004 1.86220 A12 1.88190 0.00000 0.00000 -0.00018 -0.00018 1.88172 A13 1.89935 0.00000 0.00000 -0.00006 -0.00006 1.89929 A14 2.01258 0.00001 0.00000 0.00044 0.00044 2.01302 A15 1.90529 0.00000 0.00000 -0.00010 -0.00010 1.90519 A16 1.92518 0.00000 0.00000 0.00014 0.00013 1.92531 A17 1.76634 0.00000 0.00000 -0.00008 -0.00008 1.76626 A18 1.93879 -0.00001 0.00000 -0.00040 -0.00040 1.93839 A19 1.89243 0.00000 0.00000 -0.00014 -0.00014 1.89228 A20 1.87722 -0.00001 0.00000 -0.00027 -0.00027 1.87695 A21 1.98248 0.00002 0.00000 0.00066 0.00066 1.98314 A22 1.86589 0.00000 0.00000 -0.00005 -0.00005 1.86584 A23 1.92368 -0.00001 0.00000 -0.00002 -0.00002 1.92366 A24 1.91797 -0.00001 0.00000 -0.00022 -0.00022 1.91775 A25 1.94657 0.00000 0.00000 0.00008 0.00008 1.94665 A26 1.92395 0.00000 0.00000 -0.00019 -0.00019 1.92376 A27 1.95304 0.00001 0.00000 0.00021 0.00021 1.95325 A28 1.87985 0.00000 0.00000 -0.00003 -0.00003 1.87982 A29 1.88454 0.00000 0.00000 0.00009 0.00009 1.88463 A30 1.87274 0.00000 0.00000 -0.00017 -0.00017 1.87257 A31 1.92758 0.00000 0.00000 0.00005 0.00005 1.92763 A32 1.77930 0.00000 0.00000 -0.00009 -0.00009 1.77920 A33 2.81126 0.00000 0.00000 -0.00006 -0.00006 2.81120 A34 1.94372 0.00000 0.00000 0.00007 0.00007 1.94379 A35 1.80169 0.00000 0.00000 0.00012 0.00012 1.80182 D1 3.00031 0.00000 0.00000 -0.00075 -0.00075 2.99955 D2 -1.08437 0.00000 0.00000 -0.00053 -0.00053 -1.08490 D3 0.97823 0.00000 0.00000 -0.00074 -0.00074 0.97748 D4 -1.19849 0.00000 0.00000 -0.00074 -0.00074 -1.19923 D5 1.00002 0.00000 0.00000 -0.00052 -0.00052 0.99950 D6 3.06261 0.00000 0.00000 -0.00073 -0.00073 3.06188 D7 0.90277 0.00000 0.00000 -0.00063 -0.00063 0.90214 D8 3.10128 0.00000 0.00000 -0.00041 -0.00041 3.10087 D9 -1.11931 0.00000 0.00000 -0.00062 -0.00062 -1.11994 D10 0.43859 0.00000 0.00000 0.00145 0.00145 0.44004 D11 -1.73482 0.00000 0.00000 0.00100 0.00100 -1.73382 D12 2.35185 0.00000 0.00000 0.00129 0.00129 2.35314 D13 2.64027 0.00000 0.00000 0.00170 0.00170 2.64197 D14 0.46686 0.00000 0.00000 0.00124 0.00124 0.46811 D15 -1.72965 0.00000 0.00000 0.00153 0.00153 -1.72812 D16 -1.60854 0.00000 0.00000 0.00158 0.00158 -1.60696 D17 2.50123 0.00000 0.00000 0.00113 0.00113 2.50236 D18 0.30472 0.00000 0.00000 0.00142 0.00142 0.30613 D19 2.60253 0.00000 0.00000 -0.00080 -0.00080 2.60174 D20 0.52595 0.00000 0.00000 -0.00089 -0.00089 0.52506 D21 -1.55733 0.00000 0.00000 -0.00085 -0.00085 -1.55818 D22 -1.08162 0.00000 0.00000 -0.00230 -0.00230 -1.08393 D23 -3.09353 0.00000 0.00000 -0.00203 -0.00203 -3.09556 D24 1.06315 0.00000 0.00000 -0.00199 -0.00199 1.06117 D25 3.04169 0.00000 0.00000 -0.00267 -0.00267 3.03902 D26 1.02978 0.00000 0.00000 -0.00240 -0.00240 1.02739 D27 -1.09672 0.00000 0.00000 -0.00235 -0.00235 -1.09907 D28 1.09759 0.00000 0.00000 -0.00243 -0.00243 1.09516 D29 -0.91431 0.00000 0.00000 -0.00216 -0.00216 -0.91648 D30 -3.04082 0.00000 0.00000 -0.00212 -0.00212 -3.04293 D31 1.16175 0.00000 0.00000 -0.00103 -0.00103 1.16072 D32 -3.12040 0.00000 0.00000 -0.00117 -0.00117 -3.12157 D33 -1.07667 -0.00001 0.00000 -0.00123 -0.00123 -1.07790 D34 0.96437 0.00000 0.00000 0.00192 0.00192 0.96629 D35 3.05174 0.00000 0.00000 0.00180 0.00180 3.05355 D36 -1.14881 0.00000 0.00000 0.00159 0.00159 -1.14722 D37 3.09187 0.00000 0.00000 0.00218 0.00218 3.09406 D38 -1.10394 0.00000 0.00000 0.00207 0.00207 -1.10187 D39 0.97869 0.00000 0.00000 0.00186 0.00186 0.98055 D40 -1.13931 0.00000 0.00000 0.00198 0.00198 -1.13734 D41 0.94806 0.00000 0.00000 0.00186 0.00186 0.94992 D42 3.03069 0.00000 0.00000 0.00165 0.00165 3.03234 D43 1.09675 0.00000 0.00000 -0.00107 -0.00107 1.09569 D44 0.00996 0.00000 0.00000 0.00375 0.00375 0.01371 D45 0.16299 0.00000 0.00000 -0.00292 -0.00292 0.16007 D46 -1.27827 0.00000 0.00000 0.00019 0.00020 -1.27807 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-2.486276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355100 2.251569 0.301364 2 1 0 0.113017 2.395242 1.354562 3 1 0 1.436632 2.308488 0.189383 4 1 0 -0.099727 3.054588 -0.275066 5 6 0 -0.153010 0.907231 -0.169448 6 1 0 -0.050712 0.799361 -1.250092 7 6 0 0.495756 -0.278465 0.568763 8 1 0 0.835870 0.060722 1.549886 9 6 0 1.628640 -0.964744 -0.173564 10 1 0 1.231098 -1.381945 -1.099362 11 1 0 1.959730 -1.805857 0.436897 12 6 0 2.807526 -0.046056 -0.473279 13 1 0 3.192338 0.421215 0.434947 14 1 0 3.620658 -0.612225 -0.924419 15 1 0 2.538217 0.746930 -1.171716 16 8 0 -1.570369 0.885426 0.118009 17 8 0 -2.226793 0.126962 -0.793714 18 1 0 -1.756238 -0.936364 -0.610042 19 8 0 -0.531119 -1.225549 0.939604 20 8 0 -1.088604 -1.804203 -0.154258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090171 0.000000 3 H 1.088803 1.765538 0.000000 4 H 1.088107 1.770786 1.769965 0.000000 5 C 1.512311 2.146521 2.149242 2.150613 0.000000 6 H 2.163471 3.059063 2.561590 2.457463 1.090822 7 C 2.548011 2.812949 2.778759 3.489396 1.540041 8 H 2.567053 2.451663 2.695243 3.628915 2.156518 9 C 3.491724 3.990212 3.298886 4.376367 2.584296 10 H 3.991470 4.641012 3.914384 4.704613 2.832105 11 H 4.365308 4.679924 4.154844 5.326554 3.491729 12 C 3.448702 4.069560 2.803988 4.255044 3.125034 13 H 3.379047 3.771564 2.589325 4.275098 3.434073 14 H 4.513062 5.151908 3.813278 5.263880 4.137547 15 H 3.033134 3.870479 2.346176 3.617736 2.876272 16 O 2.367995 2.577285 3.327500 2.650011 1.446379 17 O 3.518426 3.903190 4.375639 3.655735 2.301978 18 H 3.930818 4.295740 4.621965 4.334044 2.482600 19 O 3.644597 3.700977 4.113915 4.470022 2.433458 20 O 4.329106 4.621230 4.838298 4.959871 2.868351 6 7 8 9 10 6 H 0.000000 7 C 2.183706 0.000000 8 H 3.028448 1.092396 0.000000 9 C 2.662932 1.518372 2.156466 0.000000 10 H 2.534532 2.130971 3.042369 1.090503 0.000000 11 H 3.697969 2.119796 2.446614 1.090759 1.752341 12 C 3.080210 2.546398 2.827017 1.524332 2.159098 13 H 3.674197 2.789088 2.631727 2.176309 3.074403 14 H 3.946846 3.479367 3.785510 2.157820 2.516559 15 H 2.590646 2.872690 3.282679 2.180244 2.499180 16 O 2.046574 2.413854 2.918972 3.706993 3.804100 17 O 2.322871 3.071317 3.857039 4.054722 3.785133 18 H 2.516192 2.625621 3.518308 3.413021 3.059764 19 O 3.020898 1.445325 1.973727 2.443710 2.699491 20 O 3.009422 2.315347 3.175792 2.844025 2.540186 11 12 13 14 15 11 H 0.000000 12 C 2.155013 0.000000 13 H 2.545423 1.091466 0.000000 14 H 2.456954 1.088696 1.760492 0.000000 15 H 3.072296 1.090489 1.765030 1.755031 0.000000 16 O 4.450426 4.514780 4.795761 5.502397 4.308486 17 O 4.772543 5.047472 5.564456 5.895435 4.820017 18 H 3.957337 4.651805 5.236738 5.395823 4.646644 19 O 2.606491 3.812347 4.102517 4.592167 4.215349 20 O 3.105126 4.286337 4.860670 4.918446 4.549432 16 17 18 19 20 16 O 0.000000 17 O 1.355507 0.000000 18 H 1.970666 1.177208 0.000000 19 O 2.492243 2.776507 1.996484 0.000000 20 O 2.745966 2.331045 1.186009 1.357264 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390817 2.241100 0.316133 2 1 0 0.153362 2.383046 1.370618 3 1 0 1.473017 2.278519 0.202409 4 1 0 -0.050005 3.055837 -0.254706 5 6 0 -0.143117 0.909260 -0.161573 6 1 0 -0.044805 0.805876 -1.243025 7 6 0 0.484771 -0.292648 0.568429 8 1 0 0.832925 0.034354 1.550868 9 6 0 1.603318 -0.995526 -0.180083 10 1 0 1.196392 -1.399782 -1.107544 11 1 0 1.919777 -1.846245 0.424802 12 6 0 2.798579 -0.097208 -0.476673 13 1 0 3.193680 0.357450 0.433535 14 1 0 3.600197 -0.675758 -0.932685 15 1 0 2.542834 0.704761 -1.169932 16 8 0 -1.560113 0.912169 0.128474 17 8 0 -2.232212 0.171454 -0.786415 18 1 0 -1.781228 -0.901518 -0.609883 19 8 0 -0.558907 -1.222608 0.935686 20 8 0 -1.129063 -1.784316 -0.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775032 1.4161507 0.9837199 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 521.7090896142 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 = 521.6963061792 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: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000005 -0.000140 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832406926 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002123 -0.000007061 0.000002890 2 1 0.000004162 -0.000002792 0.000004011 3 1 -0.000000833 -0.000005344 -0.000001088 4 1 0.000002069 0.000001208 0.000004528 5 6 0.000011625 -0.000003086 -0.000000881 6 1 0.000010162 0.000005844 -0.000000202 7 6 -0.000001306 -0.000017005 0.000004174 8 1 0.000010617 0.000005823 -0.000006805 9 6 -0.000008354 -0.000000801 -0.000000781 10 1 -0.000007593 0.000017806 -0.000008136 11 1 -0.000005519 -0.000013584 -0.000016878 12 6 0.000003308 -0.000002274 0.000007185 13 1 -0.000008560 0.000007726 -0.000000888 14 1 0.000004436 -0.000003135 0.000009047 15 1 -0.000014209 0.000005923 -0.000004052 16 8 0.000006752 0.000021024 0.000017730 17 8 -0.000009184 -0.000005480 -0.000028975 18 1 -0.000012619 -0.000011230 0.000017062 19 8 0.000009726 0.000015617 0.000029758 20 8 0.000003196 -0.000009178 -0.000027696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029758 RMS 0.000010755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057886 RMS 0.000011462 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15211 0.00138 0.00168 0.00210 0.00279 Eigenvalues --- 0.00470 0.02281 0.03260 0.03346 0.03674 Eigenvalues --- 0.03828 0.04229 0.04333 0.04423 0.04497 Eigenvalues --- 0.04609 0.05030 0.05606 0.06677 0.07153 Eigenvalues --- 0.07253 0.08452 0.10650 0.11232 0.11959 Eigenvalues --- 0.12324 0.13005 0.14037 0.14430 0.15812 Eigenvalues --- 0.15996 0.17492 0.20219 0.20531 0.22143 Eigenvalues --- 0.23162 0.23548 0.24252 0.25588 0.27948 Eigenvalues --- 0.28549 0.29780 0.30999 0.32434 0.32637 Eigenvalues --- 0.32853 0.32919 0.33153 0.33252 0.33398 Eigenvalues --- 0.33615 0.33694 0.34102 0.41756 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65580 0.65339 0.23683 -0.23338 -0.07233 R10 D43 D46 A35 A14 1 0.07065 0.05905 0.05663 0.04749 0.03385 RFO step: Lambda0=2.244299330D-10 Lambda=-3.46423355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115451 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05622 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.85785 -0.00001 0.00000 -0.00003 -0.00003 2.85782 R5 2.06135 0.00000 0.00000 0.00001 0.00001 2.06137 R6 2.91026 -0.00001 0.00000 0.00008 0.00008 2.91034 R7 2.73326 0.00001 0.00000 -0.00004 -0.00004 2.73322 R8 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R9 2.86931 -0.00003 0.00000 -0.00008 -0.00008 2.86922 R10 2.73127 0.00000 0.00000 -0.00010 -0.00010 2.73117 R11 2.06075 0.00000 0.00000 -0.00001 -0.00001 2.06075 R12 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 R13 2.88057 -0.00001 0.00000 0.00003 0.00003 2.88060 R14 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R15 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05733 R16 2.06073 0.00001 0.00000 0.00003 0.00003 2.06076 R17 2.56154 0.00003 0.00000 0.00010 0.00010 2.56163 R18 2.22460 0.00001 0.00000 0.00005 0.00005 2.22465 R19 2.24123 0.00000 0.00000 -0.00002 -0.00002 2.24121 R20 2.56486 0.00002 0.00000 0.00004 0.00004 2.56489 A1 1.88920 0.00000 0.00000 0.00002 0.00002 1.88921 A2 1.89833 0.00000 0.00000 0.00003 0.00003 1.89836 A3 1.92123 0.00000 0.00000 0.00008 0.00008 1.92131 A4 1.89879 0.00000 0.00000 -0.00002 -0.00002 1.89877 A5 1.92644 -0.00001 0.00000 -0.00014 -0.00014 1.92629 A6 1.92908 0.00000 0.00000 0.00003 0.00003 1.92910 A7 1.94423 0.00000 0.00000 -0.00011 -0.00011 1.94412 A8 1.97537 -0.00001 0.00000 -0.00007 -0.00007 1.97530 A9 1.85539 0.00001 0.00000 0.00003 0.00003 1.85543 A10 1.93824 0.00000 0.00000 -0.00006 -0.00006 1.93818 A11 1.86220 0.00000 0.00000 0.00004 0.00004 1.86224 A12 1.88172 0.00000 0.00000 0.00019 0.00019 1.88191 A13 1.89929 0.00001 0.00000 0.00004 0.00004 1.89933 A14 2.01302 -0.00004 0.00000 -0.00037 -0.00037 2.01265 A15 1.90519 0.00001 0.00000 0.00010 0.00009 1.90528 A16 1.92531 0.00001 0.00000 -0.00014 -0.00014 1.92517 A17 1.76626 -0.00001 0.00000 0.00007 0.00007 1.76634 A18 1.93839 0.00002 0.00000 0.00036 0.00036 1.93875 A19 1.89228 0.00001 0.00000 0.00015 0.00015 1.89243 A20 1.87695 0.00002 0.00000 0.00022 0.00022 1.87717 A21 1.98314 -0.00006 0.00000 -0.00056 -0.00056 1.98257 A22 1.86584 -0.00001 0.00000 0.00004 0.00004 1.86588 A23 1.92366 0.00002 0.00000 0.00001 0.00001 1.92367 A24 1.91775 0.00002 0.00000 0.00019 0.00019 1.91794 A25 1.94665 0.00000 0.00000 -0.00007 -0.00007 1.94659 A26 1.92376 0.00001 0.00000 0.00016 0.00016 1.92392 A27 1.95325 -0.00002 0.00000 -0.00016 -0.00016 1.95309 A28 1.87982 0.00000 0.00000 0.00002 0.00002 1.87984 A29 1.88463 0.00000 0.00000 -0.00007 -0.00007 1.88456 A30 1.87257 0.00001 0.00000 0.00012 0.00012 1.87269 A31 1.92763 0.00000 0.00000 -0.00004 -0.00004 1.92759 A32 1.77920 0.00000 0.00000 0.00010 0.00010 1.77930 A33 2.81120 0.00000 0.00000 0.00007 0.00007 2.81127 A34 1.94379 -0.00001 0.00000 -0.00006 -0.00006 1.94373 A35 1.80182 0.00001 0.00000 -0.00009 -0.00009 1.80172 D1 2.99955 0.00001 0.00000 0.00074 0.00074 3.00029 D2 -1.08490 0.00000 0.00000 0.00051 0.00051 -1.08439 D3 0.97748 0.00000 0.00000 0.00072 0.00072 0.97820 D4 -1.19923 0.00000 0.00000 0.00072 0.00072 -1.19851 D5 0.99950 0.00000 0.00000 0.00049 0.00049 0.99999 D6 3.06188 0.00000 0.00000 0.00070 0.00070 3.06258 D7 0.90214 0.00000 0.00000 0.00062 0.00062 0.90276 D8 3.10087 0.00000 0.00000 0.00040 0.00040 3.10127 D9 -1.11994 0.00000 0.00000 0.00061 0.00061 -1.11933 D10 0.44004 0.00000 0.00000 -0.00148 -0.00148 0.43857 D11 -1.73382 0.00001 0.00000 -0.00105 -0.00105 -1.73487 D12 2.35314 0.00000 0.00000 -0.00133 -0.00133 2.35181 D13 2.64197 -0.00001 0.00000 -0.00173 -0.00173 2.64024 D14 0.46811 0.00000 0.00000 -0.00130 -0.00130 0.46681 D15 -1.72812 0.00000 0.00000 -0.00158 -0.00158 -1.72970 D16 -1.60696 -0.00001 0.00000 -0.00160 -0.00160 -1.60856 D17 2.50236 0.00001 0.00000 -0.00117 -0.00117 2.50119 D18 0.30613 0.00000 0.00000 -0.00145 -0.00145 0.30469 D19 2.60174 0.00001 0.00000 0.00085 0.00085 2.60259 D20 0.52506 0.00001 0.00000 0.00094 0.00094 0.52600 D21 -1.55818 0.00000 0.00000 0.00088 0.00088 -1.55730 D22 -1.08393 0.00001 0.00000 0.00218 0.00218 -1.08174 D23 -3.09556 0.00000 0.00000 0.00195 0.00195 -3.09361 D24 1.06117 0.00000 0.00000 0.00192 0.00192 1.06309 D25 3.03902 0.00002 0.00000 0.00253 0.00253 3.04155 D26 1.02739 0.00001 0.00000 0.00230 0.00230 1.02968 D27 -1.09907 0.00001 0.00000 0.00227 0.00227 -1.09681 D28 1.09516 0.00001 0.00000 0.00232 0.00232 1.09748 D29 -0.91648 0.00000 0.00000 0.00209 0.00209 -0.91439 D30 -3.04293 0.00000 0.00000 0.00206 0.00206 -3.04088 D31 1.16072 -0.00001 0.00000 0.00105 0.00105 1.16177 D32 -3.12157 0.00001 0.00000 0.00117 0.00117 -3.12040 D33 -1.07790 0.00002 0.00000 0.00120 0.00120 -1.07670 D34 0.96629 -0.00001 0.00000 -0.00184 -0.00184 0.96445 D35 3.05355 0.00000 0.00000 -0.00175 -0.00175 3.05180 D36 -1.14722 0.00000 0.00000 -0.00159 -0.00159 -1.14881 D37 3.09406 -0.00002 0.00000 -0.00204 -0.00204 3.09202 D38 -1.10187 -0.00001 0.00000 -0.00195 -0.00195 -1.10382 D39 0.98055 -0.00001 0.00000 -0.00179 -0.00179 0.97876 D40 -1.13734 -0.00001 0.00000 -0.00187 -0.00187 -1.13921 D41 0.94992 0.00000 0.00000 -0.00178 -0.00178 0.94814 D42 3.03234 0.00000 0.00000 -0.00162 -0.00162 3.03072 D43 1.09569 0.00000 0.00000 0.00085 0.00085 1.09653 D44 0.01371 -0.00001 0.00000 -0.00237 -0.00237 0.01134 D45 0.16007 0.00000 0.00000 0.00152 0.00152 0.16159 D46 -1.27807 0.00001 0.00000 0.00004 0.00004 -1.27804 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004338 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-1.730995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354892 2.251753 0.301337 2 1 0 0.113087 2.395136 1.354638 3 1 0 1.436381 2.308887 0.189039 4 1 0 -0.100239 3.054806 -0.274806 5 6 0 -0.152924 0.907402 -0.169707 6 1 0 -0.050155 0.799683 -1.250329 7 6 0 0.495968 -0.278237 0.568578 8 1 0 0.837210 0.061297 1.549190 9 6 0 1.628084 -0.964765 -0.174598 10 1 0 1.230304 -1.380163 -1.101101 11 1 0 1.958396 -1.807091 0.434602 12 6 0 2.807570 -0.046308 -0.472734 13 1 0 3.191295 0.420750 0.436068 14 1 0 3.621197 -0.612454 -0.922999 15 1 0 2.539089 0.746906 -1.171256 16 8 0 -1.570368 0.885420 0.117202 17 8 0 -2.226193 0.126012 -0.794241 18 1 0 -1.756139 -0.937285 -0.608960 19 8 0 -0.530871 -1.224734 0.940807 20 8 0 -1.088576 -1.804690 -0.152278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.088804 1.765550 0.000000 4 H 1.088108 1.770808 1.769957 0.000000 5 C 1.512295 2.146564 2.149127 2.150619 0.000000 6 H 2.163385 3.059079 2.561106 2.457586 1.090829 7 C 2.547973 2.812722 2.778783 3.489403 1.540086 8 H 2.566683 2.451328 2.694564 3.628618 2.156586 9 C 3.491922 3.990327 3.299360 4.376539 2.583994 10 H 3.990488 4.640227 3.913569 4.703410 2.830861 11 H 4.366142 4.680848 4.156209 5.327220 3.491609 12 C 3.449043 4.069419 2.804469 4.255753 3.125046 13 H 3.378743 3.770587 2.589557 4.275252 3.433306 14 H 4.513472 5.151704 3.813696 5.264792 4.137801 15 H 3.033779 3.870696 2.346519 3.618851 2.876768 16 O 2.367994 2.577695 3.327456 2.649752 1.446357 17 O 3.518673 3.903695 4.375641 3.656136 2.301968 18 H 3.931292 4.295900 4.622405 4.334796 2.483167 19 O 3.644099 3.699918 4.113601 4.469633 2.433534 20 O 4.329444 4.620966 4.838741 4.960496 2.869005 6 7 8 9 10 6 H 0.000000 7 C 2.183709 0.000000 8 H 3.028190 1.092395 0.000000 9 C 2.662134 1.518327 2.156323 0.000000 10 H 2.532504 2.131037 3.042428 1.090500 0.000000 11 H 3.697099 2.119915 2.447496 1.090754 1.752361 12 C 3.080088 2.545903 2.825257 1.524348 2.159116 13 H 3.673488 2.787638 2.628681 2.176280 3.074355 14 H 3.947163 3.479016 3.783681 2.157944 2.517432 15 H 2.590989 2.872679 3.281353 2.180155 2.498452 16 O 2.046593 2.414039 2.919965 3.706539 3.802749 17 O 2.323142 3.070970 3.857498 4.053295 3.782869 18 H 2.517697 2.625439 3.518556 3.412095 3.058952 19 O 3.021660 1.445272 1.973740 2.443931 2.700978 20 O 3.011111 2.315269 3.175775 2.843626 2.541199 11 12 13 14 15 11 H 0.000000 12 C 2.155159 0.000000 13 H 2.546236 1.091471 0.000000 14 H 2.456653 1.088691 1.760508 0.000000 15 H 3.072276 1.090505 1.765003 1.755120 0.000000 16 O 4.450004 4.514697 4.794896 5.502544 4.308939 17 O 4.770506 5.046962 5.563245 5.895242 4.820328 18 H 3.955168 4.651864 5.235785 5.396284 4.647759 19 O 2.606115 3.812083 4.100841 4.592203 4.215783 20 O 3.102978 4.286554 4.859632 4.919084 4.550704 16 17 18 19 20 16 O 0.000000 17 O 1.355557 0.000000 18 H 1.970806 1.177234 0.000000 19 O 2.492313 2.776512 1.996417 0.000000 20 O 2.746167 2.331072 1.185997 1.357283 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391081 2.241148 0.316624 2 1 0 0.153895 2.382567 1.371239 3 1 0 1.473256 2.278558 0.202635 4 1 0 -0.049827 3.056185 -0.253721 5 6 0 -0.142859 0.909550 -0.161698 6 1 0 -0.044058 0.806580 -1.243153 7 6 0 0.484841 -0.292654 0.568072 8 1 0 0.834170 0.034325 1.550101 9 6 0 1.602474 -0.995823 -0.181440 10 1 0 1.195280 -1.397918 -1.109720 11 1 0 1.917904 -1.847974 0.421957 12 6 0 2.798559 -0.097963 -0.476164 13 1 0 3.192645 0.356156 0.434760 14 1 0 3.600553 -0.676571 -0.931429 15 1 0 2.543864 0.704470 -1.169297 16 8 0 -1.559955 0.912547 0.127748 17 8 0 -2.231615 0.171286 -0.787096 18 1 0 -1.781392 -0.901814 -0.609230 19 8 0 -0.559024 -1.221886 0.936426 20 8 0 -1.129515 -1.784461 -0.159140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0771808 1.4163176 0.9838302 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 521.7125518173 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 = 521.6997669263 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: "23-hp-ss-avtz-16ooh-ts033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000010 0.000095 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.832407157 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001457 -0.000000982 0.000002496 2 1 0.000001568 -0.000001703 0.000003197 3 1 0.000000792 -0.000001161 0.000002551 4 1 0.000001513 0.000000664 0.000004116 5 6 0.000002596 0.000000940 0.000001276 6 1 -0.000000359 0.000001981 0.000001027 7 6 0.000000762 -0.000000712 -0.000000738 8 1 0.000000468 -0.000002627 -0.000000242 9 6 -0.000001033 -0.000000013 -0.000002394 10 1 -0.000001377 0.000001109 -0.000002317 11 1 -0.000000625 -0.000001303 -0.000003549 12 6 -0.000000086 -0.000000503 -0.000001196 13 1 0.000000028 -0.000001767 -0.000000831 14 1 -0.000000677 -0.000000313 -0.000002110 15 1 -0.000001518 0.000001442 0.000000181 16 8 0.000000708 0.000002444 0.000003729 17 8 -0.000001517 0.000001830 -0.000001301 18 1 -0.000001331 0.000000859 0.000000402 19 8 0.000000587 -0.000000233 0.000000075 20 8 -0.000001954 0.000000048 -0.000004371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004371 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004251 RMS 0.000000864 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15212 0.00082 0.00172 0.00212 0.00288 Eigenvalues --- 0.00460 0.02279 0.03262 0.03349 0.03673 Eigenvalues --- 0.03829 0.04231 0.04333 0.04425 0.04506 Eigenvalues --- 0.04610 0.05053 0.05606 0.06677 0.07154 Eigenvalues --- 0.07255 0.08457 0.10654 0.11232 0.11961 Eigenvalues --- 0.12324 0.13015 0.14051 0.14435 0.15830 Eigenvalues --- 0.16000 0.17520 0.20229 0.20532 0.22188 Eigenvalues --- 0.23167 0.23585 0.24268 0.25600 0.27958 Eigenvalues --- 0.28552 0.29785 0.31039 0.32434 0.32637 Eigenvalues --- 0.32855 0.32921 0.33153 0.33252 0.33398 Eigenvalues --- 0.33618 0.33693 0.34111 0.41761 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.65578 0.65343 0.23680 -0.23337 -0.07228 R10 D43 D46 A35 D44 1 0.07068 0.05925 0.05629 0.04741 -0.03499 RFO step: Lambda0=2.503816598D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.85782 0.00000 0.00000 0.00000 0.00000 2.85782 R5 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R6 2.91034 0.00000 0.00000 -0.00001 -0.00001 2.91034 R7 2.73322 0.00000 0.00000 0.00001 0.00001 2.73322 R8 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R9 2.86922 0.00000 0.00000 0.00000 0.00000 2.86922 R10 2.73117 0.00000 0.00000 0.00000 0.00000 2.73117 R11 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R12 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R13 2.88060 0.00000 0.00000 0.00000 0.00000 2.88060 R14 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R15 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R16 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R17 2.56163 0.00000 0.00000 0.00001 0.00001 2.56164 R18 2.22465 0.00000 0.00000 0.00000 0.00000 2.22465 R19 2.24121 0.00000 0.00000 0.00001 0.00001 2.24122 R20 2.56489 0.00000 0.00000 0.00001 0.00001 2.56490 A1 1.88921 0.00000 0.00000 0.00000 0.00000 1.88921 A2 1.89836 0.00000 0.00000 0.00000 0.00000 1.89836 A3 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A4 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A5 1.92629 0.00000 0.00000 0.00000 0.00000 1.92630 A6 1.92910 0.00000 0.00000 0.00000 0.00000 1.92911 A7 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A8 1.97530 0.00000 0.00000 0.00000 0.00000 1.97530 A9 1.85543 0.00000 0.00000 0.00000 0.00000 1.85543 A10 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A11 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A12 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A13 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A14 2.01265 0.00000 0.00000 -0.00001 -0.00001 2.01264 A15 1.90528 0.00000 0.00000 0.00001 0.00001 1.90529 A16 1.92517 0.00000 0.00000 0.00000 0.00000 1.92517 A17 1.76634 0.00000 0.00000 0.00000 0.00000 1.76633 A18 1.93875 0.00000 0.00000 0.00000 0.00000 1.93875 A19 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A20 1.87717 0.00000 0.00000 0.00001 0.00001 1.87718 A21 1.98257 0.00000 0.00000 -0.00001 -0.00001 1.98256 A22 1.86588 0.00000 0.00000 0.00000 0.00000 1.86588 A23 1.92367 0.00000 0.00000 0.00000 0.00000 1.92367 A24 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A25 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A26 1.92392 0.00000 0.00000 0.00001 0.00001 1.92393 A27 1.95309 0.00000 0.00000 -0.00001 -0.00001 1.95308 A28 1.87984 0.00000 0.00000 0.00000 0.00000 1.87984 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.87269 0.00000 0.00000 0.00001 0.00001 1.87270 A31 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A32 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A33 2.81127 0.00000 0.00000 0.00001 0.00001 2.81127 A34 1.94373 0.00000 0.00000 0.00000 0.00000 1.94373 A35 1.80172 0.00000 0.00000 0.00000 0.00000 1.80173 D1 3.00029 0.00000 0.00000 -0.00006 -0.00006 3.00023 D2 -1.08439 0.00000 0.00000 -0.00006 -0.00006 -1.08445 D3 0.97820 0.00000 0.00000 -0.00006 -0.00006 0.97814 D4 -1.19851 0.00000 0.00000 -0.00006 -0.00006 -1.19858 D5 0.99999 0.00000 0.00000 -0.00006 -0.00006 0.99993 D6 3.06258 0.00000 0.00000 -0.00006 -0.00006 3.06252 D7 0.90276 0.00000 0.00000 -0.00006 -0.00006 0.90270 D8 3.10127 0.00000 0.00000 -0.00006 -0.00006 3.10121 D9 -1.11933 0.00000 0.00000 -0.00006 -0.00006 -1.11939 D10 0.43857 0.00000 0.00000 0.00006 0.00006 0.43862 D11 -1.73487 0.00000 0.00000 0.00006 0.00006 -1.73481 D12 2.35181 0.00000 0.00000 0.00006 0.00006 2.35187 D13 2.64024 0.00000 0.00000 0.00006 0.00006 2.64030 D14 0.46681 0.00000 0.00000 0.00006 0.00006 0.46687 D15 -1.72970 0.00000 0.00000 0.00006 0.00006 -1.72964 D16 -1.60856 0.00000 0.00000 0.00006 0.00006 -1.60850 D17 2.50119 0.00000 0.00000 0.00006 0.00006 2.50125 D18 0.30469 0.00000 0.00000 0.00006 0.00006 0.30474 D19 2.60259 0.00000 0.00000 -0.00003 -0.00003 2.60256 D20 0.52600 0.00000 0.00000 -0.00003 -0.00003 0.52597 D21 -1.55730 0.00000 0.00000 -0.00003 -0.00003 -1.55733 D22 -1.08174 0.00000 0.00000 -0.00005 -0.00005 -1.08180 D23 -3.09361 0.00000 0.00000 -0.00006 -0.00006 -3.09367 D24 1.06309 0.00000 0.00000 -0.00006 -0.00006 1.06303 D25 3.04155 0.00000 0.00000 -0.00005 -0.00005 3.04150 D26 1.02968 0.00000 0.00000 -0.00006 -0.00006 1.02963 D27 -1.09681 0.00000 0.00000 -0.00006 -0.00006 -1.09686 D28 1.09748 0.00000 0.00000 -0.00005 -0.00005 1.09743 D29 -0.91439 0.00000 0.00000 -0.00006 -0.00006 -0.91444 D30 -3.04088 0.00000 0.00000 -0.00006 -0.00006 -3.04093 D31 1.16177 0.00000 0.00000 -0.00005 -0.00005 1.16172 D32 -3.12040 0.00000 0.00000 -0.00004 -0.00004 -3.12045 D33 -1.07670 0.00000 0.00000 -0.00004 -0.00004 -1.07674 D34 0.96445 0.00000 0.00000 -0.00002 -0.00002 0.96443 D35 3.05180 0.00000 0.00000 -0.00002 -0.00002 3.05178 D36 -1.14881 0.00000 0.00000 -0.00001 -0.00001 -1.14882 D37 3.09202 0.00000 0.00000 -0.00003 -0.00003 3.09198 D38 -1.10382 0.00000 0.00000 -0.00003 -0.00003 -1.10385 D39 0.97876 0.00000 0.00000 -0.00002 -0.00002 0.97874 D40 -1.13921 0.00000 0.00000 -0.00003 -0.00003 -1.13924 D41 0.94814 0.00000 0.00000 -0.00003 -0.00003 0.94812 D42 3.03072 0.00000 0.00000 -0.00002 -0.00002 3.03070 D43 1.09653 0.00000 0.00000 -0.00002 -0.00002 1.09651 D44 0.01134 0.00000 0.00000 -0.00004 -0.00004 0.01130 D45 0.16159 0.00000 0.00000 0.00007 0.00007 0.16166 D46 -1.27804 0.00000 0.00000 -0.00001 -0.00001 -1.27805 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.892309D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5401 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4464 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0924 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5183 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4453 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5243 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3556 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1772 -DE/DX = 0.0 ! ! R19 R(18,20) 1.186 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3573 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7682 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0829 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7917 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3685 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5295 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3897 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.1763 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.3081 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.0496 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.6987 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.8255 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8238 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.3164 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.1646 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.304 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.2036 -DE/DX = 0.0 ! ! A18 A(9,7,19) 111.0821 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4282 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5538 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5931 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9068 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2179 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8898 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.5313 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.2325 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.9036 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7071 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9774 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.2974 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.4427 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.9465 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.0738 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.3675 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.2312 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 171.9039 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.1309 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.0467 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.6698 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.2954 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.473 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.7243 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.6896 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.1328 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 25.128 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -99.4006 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 134.7488 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 151.2746 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 26.746 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -99.1046 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -92.1636 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 143.3078 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 17.4572 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 149.1172 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 30.1376 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -89.2268 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.9792 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -177.2507 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 60.9104 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 174.268 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 58.9965 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -62.8424 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 62.881 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -52.3905 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -174.2293 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 66.5646 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -178.786 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -61.6904 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 55.2589 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 174.8553 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -65.8218 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.1594 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -63.2442 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 56.0787 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.2718 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 54.3246 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 173.6475 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 62.8266 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 0.6496 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 9.2585 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -73.2261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354892 2.251753 0.301337 2 1 0 0.113087 2.395136 1.354638 3 1 0 1.436381 2.308887 0.189039 4 1 0 -0.100239 3.054806 -0.274806 5 6 0 -0.152924 0.907402 -0.169707 6 1 0 -0.050155 0.799683 -1.250329 7 6 0 0.495968 -0.278237 0.568578 8 1 0 0.837210 0.061297 1.549190 9 6 0 1.628084 -0.964765 -0.174598 10 1 0 1.230304 -1.380163 -1.101101 11 1 0 1.958396 -1.807091 0.434602 12 6 0 2.807570 -0.046308 -0.472734 13 1 0 3.191295 0.420750 0.436068 14 1 0 3.621197 -0.612454 -0.922999 15 1 0 2.539089 0.746906 -1.171256 16 8 0 -1.570368 0.885420 0.117202 17 8 0 -2.226193 0.126012 -0.794241 18 1 0 -1.756139 -0.937285 -0.608960 19 8 0 -0.530871 -1.224734 0.940807 20 8 0 -1.088576 -1.804690 -0.152278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.088804 1.765550 0.000000 4 H 1.088108 1.770808 1.769957 0.000000 5 C 1.512295 2.146564 2.149127 2.150619 0.000000 6 H 2.163385 3.059079 2.561106 2.457586 1.090829 7 C 2.547973 2.812722 2.778783 3.489403 1.540086 8 H 2.566683 2.451328 2.694564 3.628618 2.156586 9 C 3.491922 3.990327 3.299360 4.376539 2.583994 10 H 3.990488 4.640227 3.913569 4.703410 2.830861 11 H 4.366142 4.680848 4.156209 5.327220 3.491609 12 C 3.449043 4.069419 2.804469 4.255753 3.125046 13 H 3.378743 3.770587 2.589557 4.275252 3.433306 14 H 4.513472 5.151704 3.813696 5.264792 4.137801 15 H 3.033779 3.870696 2.346519 3.618851 2.876768 16 O 2.367994 2.577695 3.327456 2.649752 1.446357 17 O 3.518673 3.903695 4.375641 3.656136 2.301968 18 H 3.931292 4.295900 4.622405 4.334796 2.483167 19 O 3.644099 3.699918 4.113601 4.469633 2.433534 20 O 4.329444 4.620966 4.838741 4.960496 2.869005 6 7 8 9 10 6 H 0.000000 7 C 2.183709 0.000000 8 H 3.028190 1.092395 0.000000 9 C 2.662134 1.518327 2.156323 0.000000 10 H 2.532504 2.131037 3.042428 1.090500 0.000000 11 H 3.697099 2.119915 2.447496 1.090754 1.752361 12 C 3.080088 2.545903 2.825257 1.524348 2.159116 13 H 3.673488 2.787638 2.628681 2.176280 3.074355 14 H 3.947163 3.479016 3.783681 2.157944 2.517432 15 H 2.590989 2.872679 3.281353 2.180155 2.498452 16 O 2.046593 2.414039 2.919965 3.706539 3.802749 17 O 2.323142 3.070970 3.857498 4.053295 3.782869 18 H 2.517697 2.625439 3.518556 3.412095 3.058952 19 O 3.021660 1.445272 1.973740 2.443931 2.700978 20 O 3.011111 2.315269 3.175775 2.843626 2.541199 11 12 13 14 15 11 H 0.000000 12 C 2.155159 0.000000 13 H 2.546236 1.091471 0.000000 14 H 2.456653 1.088691 1.760508 0.000000 15 H 3.072276 1.090505 1.765003 1.755120 0.000000 16 O 4.450004 4.514697 4.794896 5.502544 4.308939 17 O 4.770506 5.046962 5.563245 5.895242 4.820328 18 H 3.955168 4.651864 5.235785 5.396284 4.647759 19 O 2.606115 3.812083 4.100841 4.592203 4.215783 20 O 3.102978 4.286554 4.859632 4.919084 4.550704 16 17 18 19 20 16 O 0.000000 17 O 1.355557 0.000000 18 H 1.970806 1.177234 0.000000 19 O 2.492313 2.776512 1.996417 0.000000 20 O 2.746167 2.331072 1.185997 1.357283 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391081 2.241148 0.316624 2 1 0 0.153895 2.382567 1.371239 3 1 0 1.473256 2.278558 0.202635 4 1 0 -0.049827 3.056185 -0.253721 5 6 0 -0.142859 0.909550 -0.161698 6 1 0 -0.044058 0.806580 -1.243153 7 6 0 0.484841 -0.292654 0.568072 8 1 0 0.834170 0.034325 1.550101 9 6 0 1.602474 -0.995823 -0.181440 10 1 0 1.195280 -1.397918 -1.109720 11 1 0 1.917904 -1.847974 0.421957 12 6 0 2.798559 -0.097963 -0.476164 13 1 0 3.192645 0.356156 0.434760 14 1 0 3.600553 -0.676571 -0.931429 15 1 0 2.543864 0.704470 -1.169297 16 8 0 -1.559955 0.912547 0.127748 17 8 0 -2.231615 0.171286 -0.787096 18 1 0 -1.781392 -0.901814 -0.609230 19 8 0 -0.559024 -1.221886 0.936426 20 8 0 -1.129515 -1.784461 -0.159140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0771808 1.4163176 0.9838302 ********************************************************************** 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 -- -19.35600 -19.35411 -19.32294 -19.32039 -10.36625 Alpha occ. eigenvalues -- -10.36398 -10.30185 -10.30108 -10.29601 -1.29663 Alpha occ. eigenvalues -- -1.26445 -1.03782 -0.97697 -0.91176 -0.86429 Alpha occ. eigenvalues -- -0.79929 -0.74193 -0.70062 -0.66784 -0.62215 Alpha occ. eigenvalues -- -0.61587 -0.58399 -0.56384 -0.55224 -0.53881 Alpha occ. eigenvalues -- -0.53149 -0.50670 -0.49532 -0.49391 -0.47688 Alpha occ. eigenvalues -- -0.46476 -0.45052 -0.43745 -0.40151 -0.38178 Alpha occ. eigenvalues -- -0.37055 -0.35204 Alpha virt. eigenvalues -- 0.02555 0.03409 0.03451 0.04421 0.05199 Alpha virt. eigenvalues -- 0.05582 0.05782 0.06184 0.06968 0.07841 Alpha virt. eigenvalues -- 0.08440 0.09594 0.10494 0.10988 0.11070 Alpha virt. eigenvalues -- 0.11388 0.11665 0.11984 0.12357 0.12918 Alpha virt. eigenvalues -- 0.13437 0.13875 0.14158 0.14514 0.14851 Alpha virt. eigenvalues -- 0.15290 0.15781 0.16772 0.16870 0.17034 Alpha virt. eigenvalues -- 0.18059 0.18836 0.19125 0.19905 0.20725 Alpha virt. eigenvalues -- 0.20995 0.21268 0.22059 0.22688 0.22983 Alpha virt. eigenvalues -- 0.23861 0.24183 0.24396 0.24769 0.24973 Alpha virt. eigenvalues -- 0.26246 0.26627 0.27205 0.27596 0.27976 Alpha virt. eigenvalues -- 0.28478 0.29725 0.29984 0.30102 0.30522 Alpha virt. eigenvalues -- 0.30954 0.31639 0.31826 0.32588 0.32861 Alpha virt. eigenvalues -- 0.33004 0.33991 0.34699 0.35126 0.35714 Alpha virt. eigenvalues -- 0.35992 0.36456 0.37066 0.37258 0.37788 Alpha virt. eigenvalues -- 0.37994 0.38309 0.38893 0.39211 0.39496 Alpha virt. eigenvalues -- 0.40190 0.40878 0.41304 0.41867 0.42703 Alpha virt. eigenvalues -- 0.42778 0.43749 0.44134 0.45012 0.45317 Alpha virt. eigenvalues -- 0.45899 0.46717 0.46762 0.47593 0.48243 Alpha virt. eigenvalues -- 0.48896 0.49298 0.49599 0.49893 0.50526 Alpha virt. eigenvalues -- 0.51580 0.51776 0.52139 0.52638 0.52796 Alpha virt. eigenvalues -- 0.53717 0.54359 0.54644 0.55323 0.56169 Alpha virt. eigenvalues -- 0.56373 0.56787 0.57449 0.58253 0.58727 Alpha virt. eigenvalues -- 0.59006 0.59705 0.60229 0.61049 0.61548 Alpha virt. eigenvalues -- 0.62549 0.62996 0.63153 0.63899 0.64840 Alpha virt. eigenvalues -- 0.65463 0.65849 0.67083 0.67240 0.68384 Alpha virt. eigenvalues -- 0.69929 0.70828 0.71065 0.72615 0.73459 Alpha virt. eigenvalues -- 0.73808 0.74654 0.74860 0.75521 0.76450 Alpha virt. eigenvalues -- 0.77151 0.77970 0.78761 0.79538 0.79920 Alpha virt. eigenvalues -- 0.80482 0.81339 0.81844 0.82625 0.83175 Alpha virt. eigenvalues -- 0.84654 0.84886 0.85637 0.85951 0.86723 Alpha virt. eigenvalues -- 0.87313 0.88117 0.88276 0.88673 0.89944 Alpha virt. eigenvalues -- 0.90133 0.91034 0.91580 0.92145 0.92569 Alpha virt. eigenvalues -- 0.92937 0.93467 0.94435 0.95419 0.95770 Alpha virt. eigenvalues -- 0.95955 0.96858 0.97022 0.97903 0.98335 Alpha virt. eigenvalues -- 0.99535 1.00775 1.01330 1.02143 1.02399 Alpha virt. eigenvalues -- 1.03069 1.04064 1.04656 1.04867 1.05897 Alpha virt. eigenvalues -- 1.06127 1.07047 1.07924 1.08847 1.09647 Alpha virt. eigenvalues -- 1.09785 1.10197 1.11425 1.12293 1.13006 Alpha virt. eigenvalues -- 1.14236 1.14316 1.15344 1.15690 1.16493 Alpha virt. eigenvalues -- 1.17300 1.17417 1.17641 1.19403 1.20185 Alpha virt. eigenvalues -- 1.21821 1.21911 1.22488 1.22940 1.24049 Alpha virt. eigenvalues -- 1.24331 1.24899 1.26041 1.26680 1.27009 Alpha virt. eigenvalues -- 1.27387 1.28574 1.29475 1.30534 1.31906 Alpha virt. eigenvalues -- 1.32958 1.33636 1.34013 1.34721 1.35508 Alpha virt. eigenvalues -- 1.36771 1.36949 1.37489 1.39623 1.40750 Alpha virt. eigenvalues -- 1.41493 1.42387 1.42926 1.43824 1.44145 Alpha virt. eigenvalues -- 1.44710 1.45234 1.46664 1.48100 1.48622 Alpha virt. eigenvalues -- 1.48946 1.49620 1.50579 1.50940 1.51058 Alpha virt. eigenvalues -- 1.51557 1.53162 1.54383 1.54396 1.55687 Alpha virt. eigenvalues -- 1.56233 1.57008 1.57371 1.58391 1.58968 Alpha virt. eigenvalues -- 1.59577 1.60561 1.61294 1.62475 1.63559 Alpha virt. eigenvalues -- 1.64084 1.64515 1.64994 1.66404 1.66595 Alpha virt. eigenvalues -- 1.67531 1.67809 1.68164 1.69590 1.70145 Alpha virt. eigenvalues -- 1.70517 1.71359 1.71883 1.73693 1.74144 Alpha virt. eigenvalues -- 1.74773 1.75291 1.75792 1.76343 1.77483 Alpha virt. eigenvalues -- 1.77581 1.78751 1.79791 1.80091 1.81479 Alpha virt. eigenvalues -- 1.82303 1.82862 1.84084 1.85001 1.85678 Alpha virt. eigenvalues -- 1.86674 1.88958 1.89382 1.90175 1.90899 Alpha virt. eigenvalues -- 1.91698 1.92030 1.93266 1.94112 1.94932 Alpha virt. eigenvalues -- 1.95850 1.97543 1.98718 1.99628 2.00527 Alpha virt. eigenvalues -- 2.01632 2.02581 2.03503 2.04150 2.06770 Alpha virt. eigenvalues -- 2.07997 2.09043 2.09779 2.10518 2.11698 Alpha virt. eigenvalues -- 2.13507 2.14320 2.14510 2.15737 2.16216 Alpha virt. eigenvalues -- 2.16909 2.17852 2.20630 2.20909 2.22366 Alpha virt. eigenvalues -- 2.23567 2.24276 2.25238 2.26485 2.27036 Alpha virt. eigenvalues -- 2.27778 2.28765 2.30781 2.31270 2.32577 Alpha virt. eigenvalues -- 2.34487 2.35849 2.36869 2.37714 2.39524 Alpha virt. eigenvalues -- 2.39999 2.41466 2.42916 2.43037 2.45260 Alpha virt. eigenvalues -- 2.47098 2.48109 2.50981 2.52658 2.54209 Alpha virt. eigenvalues -- 2.55637 2.56277 2.56805 2.62184 2.63338 Alpha virt. eigenvalues -- 2.64156 2.64656 2.67478 2.68461 2.71755 Alpha virt. eigenvalues -- 2.72213 2.74447 2.75863 2.77391 2.79260 Alpha virt. eigenvalues -- 2.81659 2.83105 2.83614 2.87819 2.89049 Alpha virt. eigenvalues -- 2.90521 2.92133 2.94152 2.94715 2.97433 Alpha virt. eigenvalues -- 2.99894 3.00894 3.01409 3.04630 3.05602 Alpha virt. eigenvalues -- 3.07759 3.08322 3.10584 3.12396 3.17802 Alpha virt. eigenvalues -- 3.18490 3.19515 3.19590 3.21346 3.22355 Alpha virt. eigenvalues -- 3.22765 3.25033 3.27512 3.28247 3.30702 Alpha virt. eigenvalues -- 3.31256 3.32707 3.33042 3.35442 3.36550 Alpha virt. eigenvalues -- 3.38298 3.39713 3.40711 3.41449 3.41901 Alpha virt. eigenvalues -- 3.43984 3.45602 3.47044 3.48287 3.49791 Alpha virt. eigenvalues -- 3.50566 3.51782 3.52539 3.53823 3.54665 Alpha virt. eigenvalues -- 3.55824 3.57622 3.59361 3.60547 3.62052 Alpha virt. eigenvalues -- 3.63438 3.65625 3.66573 3.67509 3.68468 Alpha virt. eigenvalues -- 3.69591 3.70439 3.72671 3.73274 3.73750 Alpha virt. eigenvalues -- 3.75134 3.75794 3.76551 3.79587 3.81309 Alpha virt. eigenvalues -- 3.82396 3.82956 3.84385 3.86566 3.88241 Alpha virt. eigenvalues -- 3.89167 3.90769 3.93513 3.93913 3.94505 Alpha virt. eigenvalues -- 3.96584 3.97818 3.98661 3.99545 4.00677 Alpha virt. eigenvalues -- 4.02744 4.03058 4.03830 4.04998 4.05236 Alpha virt. eigenvalues -- 4.07620 4.08382 4.09479 4.11422 4.12991 Alpha virt. eigenvalues -- 4.14561 4.14810 4.15889 4.17037 4.19384 Alpha virt. eigenvalues -- 4.20044 4.21637 4.22587 4.24536 4.26822 Alpha virt. eigenvalues -- 4.28920 4.29974 4.31950 4.32812 4.34822 Alpha virt. eigenvalues -- 4.36622 4.38112 4.38915 4.41204 4.42829 Alpha virt. eigenvalues -- 4.43667 4.46498 4.46855 4.48446 4.49564 Alpha virt. eigenvalues -- 4.51422 4.53737 4.53953 4.57960 4.58775 Alpha virt. eigenvalues -- 4.59720 4.62105 4.63689 4.65631 4.65855 Alpha virt. eigenvalues -- 4.68260 4.68939 4.70577 4.70721 4.72379 Alpha virt. eigenvalues -- 4.73380 4.76276 4.76790 4.78216 4.80898 Alpha virt. eigenvalues -- 4.82686 4.83224 4.84929 4.87650 4.89340 Alpha virt. eigenvalues -- 4.91099 4.92777 4.94923 4.95330 4.96719 Alpha virt. eigenvalues -- 4.98261 4.99378 5.01593 5.02574 5.05620 Alpha virt. eigenvalues -- 5.07376 5.08282 5.09658 5.11200 5.11932 Alpha virt. eigenvalues -- 5.12270 5.14872 5.16211 5.19128 5.19703 Alpha virt. eigenvalues -- 5.22342 5.23326 5.24508 5.26185 5.29689 Alpha virt. eigenvalues -- 5.31112 5.32318 5.33075 5.35343 5.37461 Alpha virt. eigenvalues -- 5.40397 5.41415 5.43265 5.45518 5.50140 Alpha virt. eigenvalues -- 5.51986 5.54312 5.58161 5.59696 5.61400 Alpha virt. eigenvalues -- 5.65650 5.69085 5.71388 5.74276 5.75575 Alpha virt. eigenvalues -- 5.78867 5.81476 5.83091 5.86514 5.89288 Alpha virt. eigenvalues -- 5.92274 5.94601 5.94722 5.97403 5.98816 Alpha virt. eigenvalues -- 6.03471 6.05652 6.07117 6.13808 6.15651 Alpha virt. eigenvalues -- 6.17051 6.23914 6.25432 6.30671 6.31159 Alpha virt. eigenvalues -- 6.37766 6.38706 6.42429 6.45138 6.46890 Alpha virt. eigenvalues -- 6.49155 6.52783 6.54080 6.56894 6.57748 Alpha virt. eigenvalues -- 6.59670 6.62604 6.63469 6.66543 6.69202 Alpha virt. eigenvalues -- 6.72607 6.73754 6.75650 6.78431 6.85599 Alpha virt. eigenvalues -- 6.91011 6.92671 6.94215 7.01190 7.02536 Alpha virt. eigenvalues -- 7.03752 7.04086 7.06541 7.07656 7.09396 Alpha virt. eigenvalues -- 7.12489 7.14208 7.15036 7.18324 7.22404 Alpha virt. eigenvalues -- 7.30799 7.34800 7.38035 7.38845 7.48670 Alpha virt. eigenvalues -- 7.53450 7.55509 7.64847 7.81155 7.83103 Alpha virt. eigenvalues -- 7.90105 8.00494 8.11057 8.36566 8.49607 Alpha virt. eigenvalues -- 8.60151 14.33526 14.74965 15.33668 15.59984 Alpha virt. eigenvalues -- 17.31448 17.59190 18.13381 18.68510 19.04078 Beta occ. eigenvalues -- -19.35070 -19.34889 -19.31385 -19.31136 -10.36634 Beta occ. eigenvalues -- -10.36399 -10.30184 -10.30108 -10.29602 -1.28101 Beta occ. eigenvalues -- -1.24810 -1.02224 -0.95689 -0.90744 -0.86024 Beta occ. eigenvalues -- -0.79634 -0.73865 -0.69564 -0.65562 -0.61153 Beta occ. eigenvalues -- -0.60418 -0.57197 -0.55889 -0.54504 -0.53411 Beta occ. eigenvalues -- -0.51068 -0.49355 -0.48587 -0.48199 -0.46581 Beta occ. eigenvalues -- -0.45762 -0.44645 -0.43283 -0.39254 -0.35971 Beta occ. eigenvalues -- -0.33558 Beta virt. eigenvalues -- -0.08880 0.02554 0.03412 0.03447 0.04420 Beta virt. eigenvalues -- 0.05203 0.05574 0.05808 0.06207 0.06907 Beta virt. eigenvalues -- 0.07839 0.08464 0.09819 0.10519 0.11009 Beta virt. eigenvalues -- 0.11081 0.11442 0.11706 0.12083 0.12403 Beta virt. eigenvalues -- 0.12937 0.13531 0.14002 0.14376 0.14653 Beta virt. eigenvalues -- 0.14871 0.15330 0.15821 0.16872 0.16919 Beta virt. eigenvalues -- 0.17214 0.18302 0.18948 0.19184 0.20022 Beta virt. eigenvalues -- 0.20743 0.21200 0.21344 0.22060 0.22687 Beta virt. eigenvalues -- 0.23114 0.23938 0.24240 0.24433 0.24873 Beta virt. eigenvalues -- 0.25038 0.26293 0.26659 0.27254 0.27643 Beta virt. eigenvalues -- 0.28047 0.28632 0.29752 0.30022 0.30185 Beta virt. eigenvalues -- 0.30571 0.31015 0.31693 0.31877 0.32603 Beta virt. eigenvalues -- 0.32872 0.33011 0.34005 0.34749 0.35172 Beta virt. eigenvalues -- 0.35744 0.36004 0.36504 0.37108 0.37372 Beta virt. eigenvalues -- 0.37992 0.38076 0.38440 0.38985 0.39260 Beta virt. eigenvalues -- 0.39705 0.40265 0.40919 0.41358 0.41905 Beta virt. eigenvalues -- 0.42734 0.42950 0.43794 0.44220 0.45059 Beta virt. eigenvalues -- 0.45344 0.46037 0.46768 0.47214 0.47614 Beta virt. eigenvalues -- 0.48291 0.48903 0.49422 0.49611 0.49944 Beta virt. eigenvalues -- 0.50541 0.51674 0.51891 0.52218 0.52646 Beta virt. eigenvalues -- 0.52896 0.53743 0.54366 0.54740 0.55339 Beta virt. eigenvalues -- 0.56240 0.56405 0.56829 0.57486 0.58291 Beta virt. eigenvalues -- 0.58796 0.59061 0.59729 0.60316 0.61148 Beta virt. eigenvalues -- 0.61588 0.62627 0.63041 0.63207 0.64016 Beta virt. eigenvalues -- 0.64894 0.65538 0.65945 0.67188 0.67299 Beta virt. eigenvalues -- 0.68407 0.69967 0.70900 0.71121 0.72719 Beta virt. eigenvalues -- 0.73504 0.73842 0.74725 0.74949 0.75570 Beta virt. eigenvalues -- 0.76516 0.77188 0.77995 0.78829 0.79626 Beta virt. eigenvalues -- 0.79971 0.80593 0.81398 0.81892 0.82651 Beta virt. eigenvalues -- 0.83202 0.84732 0.84959 0.85699 0.85993 Beta virt. eigenvalues -- 0.86746 0.87374 0.88159 0.88345 0.88697 Beta virt. eigenvalues -- 0.90000 0.90169 0.91130 0.91670 0.92196 Beta virt. eigenvalues -- 0.92650 0.93024 0.93570 0.94499 0.95557 Beta virt. eigenvalues -- 0.95880 0.96109 0.96934 0.97132 0.97986 Beta virt. eigenvalues -- 0.98434 0.99601 1.00834 1.01396 1.02230 Beta virt. eigenvalues -- 1.02456 1.03133 1.04188 1.04698 1.04945 Beta virt. eigenvalues -- 1.06018 1.06218 1.07072 1.08038 1.08920 Beta virt. eigenvalues -- 1.09711 1.09850 1.10255 1.11503 1.12345 Beta virt. eigenvalues -- 1.13037 1.14286 1.14345 1.15419 1.15772 Beta virt. eigenvalues -- 1.16537 1.17332 1.17452 1.17737 1.19442 Beta virt. eigenvalues -- 1.20194 1.21870 1.21963 1.22538 1.22964 Beta virt. eigenvalues -- 1.24104 1.24426 1.24956 1.26080 1.26837 Beta virt. eigenvalues -- 1.27037 1.27442 1.28692 1.29501 1.30632 Beta virt. eigenvalues -- 1.31980 1.33115 1.33677 1.34075 1.34785 Beta virt. eigenvalues -- 1.35614 1.36837 1.37020 1.37568 1.39699 Beta virt. eigenvalues -- 1.40807 1.41530 1.42447 1.43027 1.43876 Beta virt. eigenvalues -- 1.44255 1.44894 1.45336 1.46755 1.48185 Beta virt. eigenvalues -- 1.48676 1.49028 1.49786 1.50662 1.51011 Beta virt. eigenvalues -- 1.51172 1.51621 1.53237 1.54427 1.54484 Beta virt. eigenvalues -- 1.55728 1.56310 1.57051 1.57426 1.58428 Beta virt. eigenvalues -- 1.59014 1.59666 1.60611 1.61386 1.62544 Beta virt. eigenvalues -- 1.63646 1.64165 1.64597 1.65034 1.66504 Beta virt. eigenvalues -- 1.66710 1.67594 1.67941 1.68225 1.69691 Beta virt. eigenvalues -- 1.70194 1.70589 1.71458 1.71944 1.73832 Beta virt. eigenvalues -- 1.74225 1.74942 1.75408 1.75877 1.76518 Beta virt. eigenvalues -- 1.77573 1.77777 1.79035 1.79943 1.80159 Beta virt. eigenvalues -- 1.81637 1.82462 1.83093 1.84256 1.85073 Beta virt. eigenvalues -- 1.85738 1.86786 1.89062 1.89462 1.90271 Beta virt. eigenvalues -- 1.91009 1.91749 1.92204 1.93347 1.94263 Beta virt. eigenvalues -- 1.95081 1.95978 1.97630 1.98868 1.99698 Beta virt. eigenvalues -- 2.00635 2.01779 2.02742 2.03678 2.04255 Beta virt. eigenvalues -- 2.06997 2.08182 2.09234 2.09899 2.10652 Beta virt. eigenvalues -- 2.11778 2.13612 2.14423 2.14654 2.15863 Beta virt. eigenvalues -- 2.16350 2.16981 2.18042 2.20881 2.21058 Beta virt. eigenvalues -- 2.22565 2.23833 2.24464 2.25337 2.26979 Beta virt. eigenvalues -- 2.27142 2.28046 2.29021 2.30979 2.31558 Beta virt. eigenvalues -- 2.32772 2.34711 2.36059 2.37148 2.37933 Beta virt. eigenvalues -- 2.39781 2.40299 2.41733 2.43204 2.43465 Beta virt. eigenvalues -- 2.45510 2.47356 2.48464 2.51468 2.52900 Beta virt. eigenvalues -- 2.54462 2.56032 2.56541 2.57143 2.62678 Beta virt. eigenvalues -- 2.63705 2.64435 2.65034 2.67748 2.68854 Beta virt. eigenvalues -- 2.72079 2.72525 2.74891 2.76127 2.77868 Beta virt. eigenvalues -- 2.79674 2.81943 2.83603 2.83981 2.88252 Beta virt. eigenvalues -- 2.89445 2.90779 2.92627 2.94525 2.95049 Beta virt. eigenvalues -- 2.97765 3.00090 3.01224 3.01783 3.04835 Beta virt. eigenvalues -- 3.05869 3.08012 3.08724 3.10843 3.12828 Beta virt. eigenvalues -- 3.18022 3.19049 3.19704 3.20030 3.21476 Beta virt. eigenvalues -- 3.22587 3.22860 3.25320 3.27798 3.28412 Beta virt. eigenvalues -- 3.30910 3.31420 3.32823 3.33258 3.35629 Beta virt. eigenvalues -- 3.36683 3.38831 3.39848 3.40885 3.41632 Beta virt. eigenvalues -- 3.42081 3.44121 3.45711 3.47237 3.48376 Beta virt. eigenvalues -- 3.49928 3.50661 3.51858 3.52644 3.53993 Beta virt. eigenvalues -- 3.54752 3.55920 3.57783 3.59401 3.60601 Beta virt. eigenvalues -- 3.62105 3.63530 3.65696 3.66679 3.67579 Beta virt. eigenvalues -- 3.68563 3.69643 3.70500 3.72749 3.73309 Beta virt. eigenvalues -- 3.73807 3.75178 3.75839 3.76608 3.79652 Beta virt. eigenvalues -- 3.81381 3.82431 3.83007 3.84433 3.86607 Beta virt. eigenvalues -- 3.88267 3.89213 3.90833 3.93573 3.93897 Beta virt. eigenvalues -- 3.94559 3.96620 3.97863 3.98719 3.99645 Beta virt. eigenvalues -- 4.00658 4.02801 4.03182 4.03798 4.04982 Beta virt. eigenvalues -- 4.05260 4.07722 4.08456 4.09528 4.11549 Beta virt. eigenvalues -- 4.13054 4.14644 4.14868 4.15932 4.17126 Beta virt. eigenvalues -- 4.19432 4.19937 4.21701 4.22648 4.24626 Beta virt. eigenvalues -- 4.26986 4.29005 4.30123 4.32032 4.32955 Beta virt. eigenvalues -- 4.34854 4.36738 4.38332 4.39148 4.41775 Beta virt. eigenvalues -- 4.42873 4.43896 4.46619 4.46946 4.48526 Beta virt. eigenvalues -- 4.49563 4.51554 4.53818 4.54361 4.58122 Beta virt. eigenvalues -- 4.58958 4.59849 4.62294 4.63816 4.65860 Beta virt. eigenvalues -- 4.65958 4.68465 4.69117 4.70679 4.71199 Beta virt. eigenvalues -- 4.72572 4.73515 4.76393 4.76872 4.78563 Beta virt. eigenvalues -- 4.80983 4.82668 4.83507 4.85035 4.87783 Beta virt. eigenvalues -- 4.89506 4.91328 4.92868 4.95011 4.95666 Beta virt. eigenvalues -- 4.96857 4.98326 4.99488 5.01703 5.02763 Beta virt. eigenvalues -- 5.05661 5.07412 5.08331 5.09815 5.11315 Beta virt. eigenvalues -- 5.12239 5.12433 5.14943 5.16292 5.19180 Beta virt. eigenvalues -- 5.19727 5.22369 5.23410 5.24628 5.26309 Beta virt. eigenvalues -- 5.29786 5.31419 5.32368 5.33120 5.35433 Beta virt. eigenvalues -- 5.37504 5.40446 5.41481 5.43306 5.45553 Beta virt. eigenvalues -- 5.50224 5.52053 5.54375 5.58266 5.59929 Beta virt. eigenvalues -- 5.61466 5.65713 5.69358 5.71639 5.74508 Beta virt. eigenvalues -- 5.77267 5.78947 5.81689 5.83460 5.86708 Beta virt. eigenvalues -- 5.89440 5.92461 5.94726 5.95052 5.97568 Beta virt. eigenvalues -- 5.98925 6.03539 6.06189 6.07466 6.14551 Beta virt. eigenvalues -- 6.16306 6.17806 6.24768 6.26341 6.30985 Beta virt. eigenvalues -- 6.32160 6.38602 6.39430 6.43327 6.45943 Beta virt. eigenvalues -- 6.47842 6.49264 6.53598 6.54962 6.57916 Beta virt. eigenvalues -- 6.58514 6.60023 6.62753 6.64684 6.67527 Beta virt. eigenvalues -- 6.69592 6.73676 6.74816 6.76580 6.79950 Beta virt. eigenvalues -- 6.86858 6.91943 6.94604 6.96416 7.02781 Beta virt. eigenvalues -- 7.04559 7.05120 7.05930 7.08199 7.09591 Beta virt. eigenvalues -- 7.10902 7.13236 7.15373 7.16041 7.19857 Beta virt. eigenvalues -- 7.24314 7.32617 7.36602 7.39884 7.40527 Beta virt. eigenvalues -- 7.50363 7.55159 7.57146 7.66919 7.82028 Beta virt. eigenvalues -- 7.84017 7.91458 8.02088 8.12569 8.37181 Beta virt. eigenvalues -- 8.50233 8.61983 14.34745 14.76072 15.34480 Beta virt. eigenvalues -- 15.60781 17.31461 17.59195 18.13386 18.68528 Beta virt. eigenvalues -- 19.04091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.214232 0.435440 0.340882 0.479324 -0.284718 -0.104208 2 H 0.435440 0.415357 -0.025826 0.016223 -0.027996 -0.016633 3 H 0.340882 -0.025826 0.367517 -0.015796 -0.013276 0.005911 4 H 0.479324 0.016223 -0.015796 0.399833 -0.061086 -0.022370 5 C -0.284718 -0.027996 -0.013276 -0.061086 6.280780 0.279879 6 H -0.104208 -0.016633 0.005911 -0.022370 0.279879 0.529155 7 C 0.023913 -0.021625 -0.033276 0.015048 -0.492691 -0.046522 8 H -0.029551 -0.026359 0.014552 -0.003430 -0.095599 0.042584 9 C -0.008310 0.006797 0.012788 -0.001623 0.019816 -0.010997 10 H -0.001926 0.000811 0.001002 -0.000529 -0.116602 -0.014677 11 H -0.003213 -0.000099 -0.001451 0.000293 0.044990 -0.003130 12 C 0.009126 -0.000504 0.009104 -0.001406 -0.031529 0.001176 13 H -0.002096 0.001355 -0.005452 -0.000012 -0.007228 -0.003594 14 H 0.004743 0.000214 0.002276 0.000116 0.000318 0.001032 15 H -0.015420 -0.002778 -0.001973 -0.001168 0.041022 -0.001454 16 O 0.050263 0.018143 -0.005776 0.031549 -0.256222 -0.111200 17 O -0.018534 -0.005208 0.001457 -0.002675 -0.084850 -0.015999 18 H 0.008003 -0.000473 0.000533 -0.000298 -0.018319 0.010506 19 O 0.013073 0.001443 0.002691 -0.001319 0.179265 0.012297 20 O -0.000903 -0.001664 0.002262 -0.001733 0.037564 0.010647 7 8 9 10 11 12 1 C 0.023913 -0.029551 -0.008310 -0.001926 -0.003213 0.009126 2 H -0.021625 -0.026359 0.006797 0.000811 -0.000099 -0.000504 3 H -0.033276 0.014552 0.012788 0.001002 -0.001451 0.009104 4 H 0.015048 -0.003430 -0.001623 -0.000529 0.000293 -0.001406 5 C -0.492691 -0.095599 0.019816 -0.116602 0.044990 -0.031529 6 H -0.046522 0.042584 -0.010997 -0.014677 -0.003130 0.001176 7 C 6.830240 0.180568 -0.332618 -0.007577 -0.137536 0.089280 8 H 0.180568 0.676067 -0.135222 -0.007967 -0.039387 0.010079 9 C -0.332618 -0.135222 5.953786 0.433366 0.519771 -0.083981 10 H -0.007577 -0.007967 0.433366 0.586844 -0.042060 -0.022116 11 H -0.137536 -0.039387 0.519771 -0.042060 0.496207 -0.084077 12 C 0.089280 0.010079 -0.083981 -0.022116 -0.084077 5.891317 13 H 0.010781 -0.015679 0.032356 0.021213 -0.005571 0.351793 14 H 0.023174 0.008367 -0.106329 -0.041255 -0.016020 0.532855 15 H -0.056923 -0.002024 0.046414 -0.005824 0.017407 0.272739 16 O 0.137529 0.013587 -0.014247 0.008287 -0.004343 0.002456 17 O 0.053424 -0.005891 0.000203 -0.000332 0.000671 -0.004061 18 H -0.019217 0.003951 0.016230 -0.004006 0.002038 0.001580 19 O -0.537331 -0.001203 0.081822 0.012244 0.005507 -0.003953 20 O -0.123521 -0.023307 0.029567 -0.043049 0.012604 0.000542 13 14 15 16 17 18 1 C -0.002096 0.004743 -0.015420 0.050263 -0.018534 0.008003 2 H 0.001355 0.000214 -0.002778 0.018143 -0.005208 -0.000473 3 H -0.005452 0.002276 -0.001973 -0.005776 0.001457 0.000533 4 H -0.000012 0.000116 -0.001168 0.031549 -0.002675 -0.000298 5 C -0.007228 0.000318 0.041022 -0.256222 -0.084850 -0.018319 6 H -0.003594 0.001032 -0.001454 -0.111200 -0.015999 0.010506 7 C 0.010781 0.023174 -0.056923 0.137529 0.053424 -0.019217 8 H -0.015679 0.008367 -0.002024 0.013587 -0.005891 0.003951 9 C 0.032356 -0.106329 0.046414 -0.014247 0.000203 0.016230 10 H 0.021213 -0.041255 -0.005824 0.008287 -0.000332 -0.004006 11 H -0.005571 -0.016020 0.017407 -0.004343 0.000671 0.002038 12 C 0.351793 0.532855 0.272739 0.002456 -0.004061 0.001580 13 H 0.383196 -0.033317 0.008348 0.000218 0.000145 -0.000048 14 H -0.033317 0.504917 -0.046910 -0.000281 -0.000080 -0.000027 15 H 0.008348 -0.046910 0.438044 -0.000186 -0.000217 0.000328 16 O 0.000218 -0.000281 -0.000186 8.765507 -0.264986 0.013334 17 O 0.000145 -0.000080 -0.000217 -0.264986 8.888832 0.075410 18 H -0.000048 -0.000027 0.000328 0.013334 0.075410 0.498948 19 O 0.001587 -0.003130 0.003126 -0.012248 0.043051 0.035571 20 O -0.001666 0.001542 -0.000009 0.043999 -0.234602 0.055057 19 20 1 C 0.013073 -0.000903 2 H 0.001443 -0.001664 3 H 0.002691 0.002262 4 H -0.001319 -0.001733 5 C 0.179265 0.037564 6 H 0.012297 0.010647 7 C -0.537331 -0.123521 8 H -0.001203 -0.023307 9 C 0.081822 0.029567 10 H 0.012244 -0.043049 11 H 0.005507 0.012604 12 C -0.003953 0.000542 13 H 0.001587 -0.001666 14 H -0.003130 0.001542 15 H 0.003126 -0.000009 16 O -0.012248 0.043999 17 O 0.043051 -0.234602 18 H 0.035571 0.055057 19 O 8.898704 -0.279813 20 O -0.279813 8.946316 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005372 0.002645 -0.003145 0.004698 -0.004213 -0.002195 2 H 0.002645 -0.002852 0.001159 -0.000193 -0.001264 -0.000196 3 H -0.003145 0.001159 0.001589 -0.004133 0.004484 -0.000198 4 H 0.004698 -0.000193 -0.004133 0.012035 -0.014818 0.000656 5 C -0.004213 -0.001264 0.004484 -0.014818 0.011597 -0.005990 6 H -0.002195 -0.000196 -0.000198 0.000656 -0.005990 0.006603 7 C -0.001802 -0.000490 0.002012 -0.002189 -0.006120 0.004124 8 H -0.003010 0.000861 -0.000005 -0.000690 0.002769 0.001202 9 C 0.001736 0.000421 -0.000533 0.001417 -0.004209 0.000168 10 H -0.001591 -0.000089 0.000047 -0.000267 0.005849 -0.000554 11 H -0.000062 -0.000011 0.000037 0.000019 0.003707 -0.000405 12 C -0.000698 0.000114 0.000476 -0.000637 0.001203 -0.000433 13 H -0.000203 -0.000044 0.000094 0.000010 0.000906 -0.000098 14 H 0.001097 0.000124 0.000098 0.000146 -0.003913 0.000452 15 H -0.002496 -0.000092 -0.000107 -0.001582 0.008261 -0.002041 16 O 0.005975 -0.000276 -0.001756 0.008840 -0.012889 -0.000692 17 O 0.000873 0.000039 0.000301 -0.001251 -0.002288 -0.000033 18 H -0.002308 0.000000 -0.000064 -0.000309 0.006245 -0.000764 19 O 0.003033 0.000227 -0.000553 0.001241 -0.005806 0.000722 20 O -0.002658 -0.000205 0.000137 -0.000804 0.004842 0.001216 7 8 9 10 11 12 1 C -0.001802 -0.003010 0.001736 -0.001591 -0.000062 -0.000698 2 H -0.000490 0.000861 0.000421 -0.000089 -0.000011 0.000114 3 H 0.002012 -0.000005 -0.000533 0.000047 0.000037 0.000476 4 H -0.002189 -0.000690 0.001417 -0.000267 0.000019 -0.000637 5 C -0.006120 0.002769 -0.004209 0.005849 0.003707 0.001203 6 H 0.004124 0.001202 0.000168 -0.000554 -0.000405 -0.000433 7 C 0.011359 -0.002474 0.012088 -0.010577 -0.001044 -0.002372 8 H -0.002474 0.000313 -0.003104 0.001050 -0.000069 0.000549 9 C 0.012088 -0.003104 0.005273 -0.005647 -0.005215 0.000918 10 H -0.010577 0.001050 -0.005647 0.011070 -0.000166 0.001170 11 H -0.001044 -0.000069 -0.005215 -0.000166 0.003678 0.001034 12 C -0.002372 0.000549 0.000918 0.001170 0.001034 0.000971 13 H 0.000365 0.000596 -0.001712 -0.000559 -0.000148 0.000785 14 H 0.002102 -0.000659 0.005970 -0.003156 -0.001275 -0.001445 15 H -0.004833 0.000740 -0.005738 0.004009 0.001436 -0.002129 16 O -0.009849 0.002655 0.001598 -0.000415 0.000273 0.000241 17 O 0.017385 -0.000794 -0.001626 0.000043 -0.000301 -0.000823 18 H -0.001447 -0.001551 -0.002892 -0.000807 -0.000155 -0.000451 19 O -0.005796 0.004807 -0.010216 0.002462 0.000099 0.000298 20 O 0.003953 0.002754 0.006053 -0.002665 -0.000736 0.001275 13 14 15 16 17 18 1 C -0.000203 0.001097 -0.002496 0.005975 0.000873 -0.002308 2 H -0.000044 0.000124 -0.000092 -0.000276 0.000039 0.000000 3 H 0.000094 0.000098 -0.000107 -0.001756 0.000301 -0.000064 4 H 0.000010 0.000146 -0.001582 0.008840 -0.001251 -0.000309 5 C 0.000906 -0.003913 0.008261 -0.012889 -0.002288 0.006245 6 H -0.000098 0.000452 -0.002041 -0.000692 -0.000033 -0.000764 7 C 0.000365 0.002102 -0.004833 -0.009849 0.017385 -0.001447 8 H 0.000596 -0.000659 0.000740 0.002655 -0.000794 -0.001551 9 C -0.001712 0.005970 -0.005738 0.001598 -0.001626 -0.002892 10 H -0.000559 -0.003156 0.004009 -0.000415 0.000043 -0.000807 11 H -0.000148 -0.001275 0.001436 0.000273 -0.000301 -0.000155 12 C 0.000785 -0.001445 -0.002129 0.000241 -0.000823 -0.000451 13 H -0.001250 0.001306 0.000196 0.000015 0.000006 0.000000 14 H 0.001306 0.007475 -0.007774 0.000027 0.000093 -0.000036 15 H 0.000196 -0.007774 0.012264 -0.000589 -0.000246 0.000032 16 O 0.000015 0.000027 -0.000589 0.273248 -0.077381 -0.003800 17 O 0.000006 0.000093 -0.000246 -0.077381 0.453533 0.024745 18 H 0.000000 -0.000036 0.000032 -0.003800 0.024745 -0.109462 19 O -0.000025 -0.000373 0.000200 -0.031898 0.028747 -0.004586 20 O 0.000121 0.000214 0.000316 0.023659 -0.081911 0.028952 19 20 1 C 0.003033 -0.002658 2 H 0.000227 -0.000205 3 H -0.000553 0.000137 4 H 0.001241 -0.000804 5 C -0.005806 0.004842 6 H 0.000722 0.001216 7 C -0.005796 0.003953 8 H 0.004807 0.002754 9 C -0.010216 0.006053 10 H 0.002462 -0.002665 11 H 0.000099 -0.000736 12 C 0.000298 0.001275 13 H -0.000025 0.000121 14 H -0.000373 0.000214 15 H 0.000200 0.000316 16 O -0.031898 0.023659 17 O 0.028747 -0.081911 18 H -0.004586 0.028952 19 O 0.277638 -0.083015 20 O -0.083015 0.455211 Mulliken charges and spin densities: 1 2 1 C -1.110121 0.001050 2 H 0.233383 -0.000121 3 H 0.341852 -0.000062 4 H 0.171058 0.002189 5 C 0.606482 -0.011647 6 H 0.457595 0.001544 7 C 0.444881 0.004395 8 H 0.435865 0.005942 9 C -0.459590 -0.005253 10 H 0.244151 -0.000792 11 H 0.237399 0.000695 12 C -0.940420 0.000048 13 H 0.263669 0.000362 14 H 0.167796 0.000474 15 H 0.307457 -0.000173 16 O -0.415381 0.176983 17 O -0.425759 0.359110 18 H 0.320898 -0.068658 19 O -0.451382 0.177207 20 O -0.429833 0.356708 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.363828 0.003055 5 C 1.064077 -0.010103 7 C 0.880746 0.010337 9 C 0.021961 -0.005350 12 C -0.201499 0.000711 16 O -0.415381 0.176983 17 O -0.104860 0.290452 19 O -0.451382 0.177207 20 O -0.429833 0.356708 Electronic spatial extent (au): = 1262.4310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1325 Y= 1.8039 Z= -0.2351 Tot= 4.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4952 YY= -55.7948 ZZ= -54.2687 XY= -0.6094 XZ= 0.5312 YZ= 1.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3090 YY= 0.3914 ZZ= 1.9175 XY= -0.6094 XZ= 0.5312 YZ= 1.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9165 YYY= 5.6886 ZZZ= 1.3151 XYY= -0.5860 XXY= -8.0666 XXZ= 0.7699 XZZ= -3.3673 YZZ= -0.7583 YYZ= -1.8556 XYZ= -1.4370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.8966 YYYY= -568.7981 ZZZZ= -165.2611 XXXY= 4.4071 XXXZ= -1.9325 YYYX= -10.7128 YYYZ= -5.0164 ZZZX= 6.4357 ZZZY= 1.8827 XXYY= -238.7319 XXZZ= -171.7771 YYZZ= -120.2361 XXYZ= 4.6722 YYXZ= 5.0172 ZZXY= 1.2149 N-N= 5.216997669263D+02 E-N=-2.209830206304D+03 KE= 4.949925576028D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00024 -0.26716 -0.09533 -0.08911 2 H(1) -0.00005 -0.22623 -0.08073 -0.07546 3 H(1) 0.00016 0.71973 0.25682 0.24008 4 H(1) 0.00032 1.41433 0.50467 0.47177 5 C(13) -0.00037 -0.41115 -0.14671 -0.13715 6 H(1) 0.00001 0.03443 0.01229 0.01148 7 C(13) 0.00250 2.80567 1.00113 0.93587 8 H(1) -0.00040 -1.79260 -0.63964 -0.59795 9 C(13) -0.00183 -2.05263 -0.73243 -0.68468 10 H(1) 0.00032 1.43058 0.51047 0.47719 11 H(1) 0.00033 1.49451 0.53328 0.49851 12 C(13) -0.00024 -0.27379 -0.09770 -0.09133 13 H(1) 0.00013 0.57642 0.20568 0.19227 14 H(1) 0.00009 0.41608 0.14847 0.13879 15 H(1) 0.00003 0.12706 0.04534 0.04238 16 O(17) 0.02545 -15.42801 -5.50510 -5.14623 17 O(17) -0.00547 3.31328 1.18226 1.10519 18 H(1) -0.02512 -112.28965 -40.06774 -37.45579 19 O(17) 0.02732 -16.56227 -5.90983 -5.52458 20 O(17) -0.00773 4.68696 1.67242 1.56340 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002963 0.000424 -0.003387 2 Atom -0.000126 0.001433 -0.001307 3 Atom 0.001652 0.000227 -0.001878 4 Atom -0.000378 0.003507 -0.003129 5 Atom 0.006189 -0.000401 -0.005788 6 Atom 0.006071 -0.003020 -0.003051 7 Atom 0.007286 -0.001302 -0.005984 8 Atom 0.003637 0.000139 -0.003776 9 Atom 0.005235 -0.005681 0.000446 10 Atom 0.005916 -0.004124 -0.001791 11 Atom 0.006563 -0.002816 -0.003747 12 Atom 0.002546 -0.001419 -0.001126 13 Atom 0.002065 -0.000808 -0.001257 14 Atom 0.001789 -0.000886 -0.000903 15 Atom 0.001989 -0.000816 -0.001173 16 Atom -0.445756 0.490755 -0.044999 17 Atom -0.727484 0.886249 -0.158765 18 Atom -0.032962 0.099912 -0.066950 19 Atom 0.177775 0.331076 -0.508852 20 Atom 0.208893 0.611261 -0.820154 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004976 0.002446 0.000473 2 Atom 0.003234 0.002590 0.002514 3 Atom 0.002399 0.000189 0.000059 4 Atom 0.003902 -0.000051 -0.000516 5 Atom 0.005616 -0.001541 -0.004094 6 Atom 0.003234 -0.007079 -0.002960 7 Atom 0.002198 0.002480 -0.006562 8 Atom 0.005009 0.006141 0.003082 9 Atom 0.001373 -0.003443 -0.000239 10 Atom 0.000395 -0.005162 -0.000110 11 Atom -0.001958 0.000201 -0.000024 12 Atom 0.000770 -0.000968 -0.000303 13 Atom 0.000915 0.000261 0.000043 14 Atom 0.000133 -0.000606 -0.000082 15 Atom 0.001062 -0.001018 -0.000440 16 Atom -0.147688 0.087507 -0.689405 17 Atom -0.419404 0.255361 -1.073279 18 Atom -0.109788 0.040679 -0.053979 19 Atom -0.712489 0.008544 -0.032861 20 Atom -1.215466 0.013052 -0.025319 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -0.640 -0.228 -0.213 -0.5070 0.4171 0.7543 1 C(13) Bbb -0.0025 -0.339 -0.121 -0.113 -0.3541 0.6971 -0.6234 Bcc 0.0073 0.979 0.349 0.327 0.7859 0.5832 0.2057 Baa -0.0034 -1.801 -0.643 -0.601 -0.6419 0.0312 0.7662 2 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 -0.5107 0.7279 -0.4575 Bcc 0.0058 3.089 1.102 1.030 0.5720 0.6849 0.4513 Baa -0.0019 -1.013 -0.361 -0.338 -0.1425 0.1337 0.9807 3 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 -0.5811 0.7908 -0.1922 Bcc 0.0034 1.840 0.656 0.614 0.8013 0.5973 0.0350 Baa -0.0033 -1.741 -0.621 -0.581 -0.3483 0.2692 0.8979 4 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.7768 -0.4532 0.4372 Bcc 0.0059 3.173 1.132 1.058 0.5247 0.8498 -0.0513 Baa -0.0081 -1.094 -0.390 -0.365 -0.1167 0.5288 0.8407 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 -0.5525 0.6688 -0.4974 Bcc 0.0101 1.361 0.486 0.454 0.8253 0.5226 -0.2141 Baa -0.0073 -3.872 -1.382 -1.292 0.3853 0.3124 0.8683 6 H(1) Bbb -0.0040 -2.109 -0.752 -0.703 -0.3976 0.9053 -0.1493 Bcc 0.0112 5.981 2.134 1.995 0.8327 0.2877 -0.4731 Baa -0.0112 -1.503 -0.536 -0.501 -0.1755 0.5709 0.8021 7 C(13) Bbb 0.0033 0.442 0.158 0.148 -0.0768 0.8043 -0.5893 Bcc 0.0079 1.060 0.378 0.354 0.9815 0.1650 0.0973 Baa -0.0073 -3.870 -1.381 -1.291 -0.4752 -0.0444 0.8788 8 H(1) Bbb -0.0032 -1.708 -0.609 -0.570 -0.4544 0.8676 -0.2019 Bcc 0.0105 5.578 1.990 1.860 0.7535 0.4952 0.4325 Baa -0.0059 -0.786 -0.280 -0.262 -0.1336 0.9904 -0.0354 9 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.4481 0.0923 0.8892 Bcc 0.0072 0.962 0.343 0.321 0.8839 0.1029 -0.4561 Baa -0.0044 -2.349 -0.838 -0.784 0.4376 -0.2847 0.8529 10 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.1004 0.9581 0.2683 Bcc 0.0085 4.544 1.621 1.516 0.8936 0.0318 -0.4478 Baa -0.0038 -2.002 -0.714 -0.668 -0.0242 -0.0249 0.9994 11 H(1) Bbb -0.0032 -1.712 -0.611 -0.571 0.1959 0.9802 0.0292 Bcc 0.0070 3.713 1.325 1.239 0.9803 -0.1965 0.0188 Baa -0.0016 -0.217 -0.078 -0.072 -0.0698 0.9051 0.4195 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2954 -0.3829 0.8753 Bcc 0.0029 0.394 0.141 0.132 0.9528 0.1851 -0.2407 Baa -0.0013 -0.683 -0.244 -0.228 -0.1119 0.1274 0.9855 13 H(1) Bbb -0.0011 -0.571 -0.204 -0.190 -0.2651 0.9520 -0.1532 Bcc 0.0024 1.254 0.447 0.418 0.9577 0.2784 0.0727 Baa -0.0011 -0.561 -0.200 -0.187 0.1836 0.3183 0.9300 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.1155 0.9466 -0.3011 Bcc 0.0019 1.028 0.367 0.343 0.9762 0.0522 -0.2106 Baa -0.0015 -0.808 -0.288 -0.269 0.1718 0.3244 0.9302 15 H(1) Bbb -0.0011 -0.614 -0.219 -0.205 -0.3804 0.8928 -0.2411 Bcc 0.0027 1.421 0.507 0.474 0.9087 0.3124 -0.2768 Baa -0.5191 37.560 13.402 12.529 0.2045 0.5721 0.7943 16 O(17) Bbb -0.4640 33.572 11.979 11.198 0.9716 -0.0200 -0.2358 Bcc 0.9830 -71.132 -25.382 -23.727 -0.1190 0.8199 -0.5600 Baa -0.8350 60.423 21.560 20.155 0.6481 0.5104 0.5653 17 O(17) Bbb -0.8235 59.584 21.261 19.875 0.7344 -0.2224 -0.6412 Bcc 1.6585 -120.007 -42.822 -40.030 -0.2016 0.8307 -0.5189 Baa -0.0999 -53.301 -19.019 -17.779 0.8138 0.3152 -0.4883 18 H(1) Bbb -0.0801 -42.738 -15.250 -14.256 0.3258 0.4483 0.8324 Bcc 0.1800 96.039 34.269 32.035 -0.4813 0.8365 -0.2621 Baa -0.5141 37.203 13.275 12.410 0.2009 0.2065 0.9576 19 O(17) Bbb -0.4575 33.104 11.812 11.042 0.7166 0.6355 -0.2874 Bcc 0.9716 -70.307 -25.087 -23.452 -0.6679 0.7440 -0.0204 Baa -0.8277 59.889 21.370 19.977 0.5641 0.4882 0.6659 20 O(17) Bbb -0.8147 58.954 21.036 19.665 -0.5134 -0.4243 0.7459 Bcc 1.6424 -118.842 -42.406 -39.642 -0.6467 0.7626 -0.0113 --------------------------------------------------------------------------------- 1\1\GINC-NODE372\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.3548916284,2.2517526076,0.3013372522\H,0.1130874493,2. 3951356651,1.3546378225\H,1.4363811526,2.3088871159,0.1890391736\H,-0. 1002389812,3.0548060386,-0.2748056688\C,-0.1529239044,0.9074024939,-0. 1697065645\H,-0.0501547529,0.7996834589,-1.2503285359\C,0.4959683689,- 0.2782365802,0.5685779472\H,0.837209593,0.0612969243,1.5491896471\C,1. 6280839048,-0.9647647277,-0.1745983375\H,1.2303042752,-1.3801634185,-1 .1011006229\H,1.9583962384,-1.8070906329,0.4346020597\C,2.8075697741,- 0.0463077011,-0.4727344309\H,3.1912946709,0.4207504383,0.436067574\H,3 .6211966828,-0.6124538948,-0.9229985499\H,2.5390894442,0.7469060304,-1 .1712556659\O,-1.570368416,0.8854199361,0.1172023645\O,-2.2261927435,0 .1260120342,-0.7942410753\H,-1.7561392961,-0.937285357,-0.6089595793\O ,-0.5308714483,-1.2247337655,0.9408065087\O,-1.0885756401,-1.804689665 7,-0.1522783185\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8324072\S2 =0.757656\S2-1=0.\S2A=0.750034\RMSD=7.969e-09\RMSF=1.707e-06\Dipole=1. 6123471,0.7396885,-0.0939915\Quadrupole=-1.7002703,0.2847734,1.4154969 ,-0.4901058,0.3743686,0.9454275\PG=C01 [X(C5H11O4)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 5 days 20 hours 24 minutes 25.8 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:01:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts033.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.3548916284,2.2517526076,0.3013372522 H,0,0.1130874493,2.3951356651,1.3546378225 H,0,1.4363811526,2.3088871159,0.1890391736 H,0,-0.1002389812,3.0548060386,-0.2748056688 C,0,-0.1529239044,0.9074024939,-0.1697065645 H,0,-0.0501547529,0.7996834589,-1.2503285359 C,0,0.4959683689,-0.2782365802,0.5685779472 H,0,0.837209593,0.0612969243,1.5491896471 C,0,1.6280839048,-0.9647647277,-0.1745983375 H,0,1.2303042752,-1.3801634185,-1.1011006229 H,0,1.9583962384,-1.8070906329,0.4346020597 C,0,2.8075697741,-0.0463077011,-0.4727344309 H,0,3.1912946709,0.4207504383,0.436067574 H,0,3.6211966828,-0.6124538948,-0.9229985499 H,0,2.5390894442,0.7469060304,-1.1712556659 O,0,-1.570368416,0.8854199361,0.1172023645 O,0,-2.2261927435,0.1260120342,-0.7942410753 H,0,-1.7561392961,-0.937285357,-0.6089595793 O,0,-0.5308714483,-1.2247337655,0.9408065087 O,0,-1.0885756401,-1.8046896657,-0.1522783185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5401 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4464 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5183 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4453 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5243 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3556 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1772 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.186 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3573 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2439 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7682 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0829 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7917 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3685 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5295 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3897 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.1763 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.3081 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.0496 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.6987 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.8255 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8238 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.3164 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.1646 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.304 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.2036 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 111.0821 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.4282 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.5538 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5931 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9068 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2179 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.8898 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.5313 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2325 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.9036 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7071 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9774 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.2974 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.4427 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.9465 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.0738 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.3675 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.2312 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 171.9039 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.1309 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.0467 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.6698 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.2954 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.473 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 51.7243 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.6896 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.1328 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 25.128 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -99.4006 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 134.7488 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 151.2746 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 26.746 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -99.1046 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -92.1636 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 143.3078 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 17.4572 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 149.1172 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 30.1376 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -89.2268 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -61.9792 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -177.2507 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 60.9104 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 174.268 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 58.9965 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -62.8424 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 62.881 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -52.3905 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -174.2293 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 66.5646 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -178.786 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -61.6904 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 55.2589 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 174.8553 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -65.8218 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 177.1594 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -63.2442 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 56.0787 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -65.2718 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 54.3246 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 173.6475 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 62.8266 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 0.6496 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 9.2585 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -73.2261 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354892 2.251753 0.301337 2 1 0 0.113087 2.395136 1.354638 3 1 0 1.436381 2.308887 0.189039 4 1 0 -0.100239 3.054806 -0.274806 5 6 0 -0.152924 0.907402 -0.169707 6 1 0 -0.050155 0.799683 -1.250329 7 6 0 0.495968 -0.278237 0.568578 8 1 0 0.837210 0.061297 1.549190 9 6 0 1.628084 -0.964765 -0.174598 10 1 0 1.230304 -1.380163 -1.101101 11 1 0 1.958396 -1.807091 0.434602 12 6 0 2.807570 -0.046308 -0.472734 13 1 0 3.191295 0.420750 0.436068 14 1 0 3.621197 -0.612454 -0.922999 15 1 0 2.539089 0.746906 -1.171256 16 8 0 -1.570368 0.885420 0.117202 17 8 0 -2.226193 0.126012 -0.794241 18 1 0 -1.756139 -0.937285 -0.608960 19 8 0 -0.530871 -1.224734 0.940807 20 8 0 -1.088576 -1.804690 -0.152278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.088804 1.765550 0.000000 4 H 1.088108 1.770808 1.769957 0.000000 5 C 1.512295 2.146564 2.149127 2.150619 0.000000 6 H 2.163385 3.059079 2.561106 2.457586 1.090829 7 C 2.547973 2.812722 2.778783 3.489403 1.540086 8 H 2.566683 2.451328 2.694564 3.628618 2.156586 9 C 3.491922 3.990327 3.299360 4.376539 2.583994 10 H 3.990488 4.640227 3.913569 4.703410 2.830861 11 H 4.366142 4.680848 4.156209 5.327220 3.491609 12 C 3.449043 4.069419 2.804469 4.255753 3.125046 13 H 3.378743 3.770587 2.589557 4.275252 3.433306 14 H 4.513472 5.151704 3.813696 5.264792 4.137801 15 H 3.033779 3.870696 2.346519 3.618851 2.876768 16 O 2.367994 2.577695 3.327456 2.649752 1.446357 17 O 3.518673 3.903695 4.375641 3.656136 2.301968 18 H 3.931292 4.295900 4.622405 4.334796 2.483167 19 O 3.644099 3.699918 4.113601 4.469633 2.433534 20 O 4.329444 4.620966 4.838741 4.960496 2.869005 6 7 8 9 10 6 H 0.000000 7 C 2.183709 0.000000 8 H 3.028190 1.092395 0.000000 9 C 2.662134 1.518327 2.156323 0.000000 10 H 2.532504 2.131037 3.042428 1.090500 0.000000 11 H 3.697099 2.119915 2.447496 1.090754 1.752361 12 C 3.080088 2.545903 2.825257 1.524348 2.159116 13 H 3.673488 2.787638 2.628681 2.176280 3.074355 14 H 3.947163 3.479016 3.783681 2.157944 2.517432 15 H 2.590989 2.872679 3.281353 2.180155 2.498452 16 O 2.046593 2.414039 2.919965 3.706539 3.802749 17 O 2.323142 3.070970 3.857498 4.053295 3.782869 18 H 2.517697 2.625439 3.518556 3.412095 3.058952 19 O 3.021660 1.445272 1.973740 2.443931 2.700978 20 O 3.011111 2.315269 3.175775 2.843626 2.541199 11 12 13 14 15 11 H 0.000000 12 C 2.155159 0.000000 13 H 2.546236 1.091471 0.000000 14 H 2.456653 1.088691 1.760508 0.000000 15 H 3.072276 1.090505 1.765003 1.755120 0.000000 16 O 4.450004 4.514697 4.794896 5.502544 4.308939 17 O 4.770506 5.046962 5.563245 5.895242 4.820328 18 H 3.955168 4.651864 5.235785 5.396284 4.647759 19 O 2.606115 3.812083 4.100841 4.592203 4.215783 20 O 3.102978 4.286554 4.859632 4.919084 4.550704 16 17 18 19 20 16 O 0.000000 17 O 1.355557 0.000000 18 H 1.970806 1.177234 0.000000 19 O 2.492313 2.776512 1.996417 0.000000 20 O 2.746167 2.331072 1.185997 1.357283 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391081 2.241148 0.316624 2 1 0 0.153895 2.382567 1.371239 3 1 0 1.473256 2.278558 0.202635 4 1 0 -0.049827 3.056185 -0.253721 5 6 0 -0.142859 0.909550 -0.161698 6 1 0 -0.044058 0.806580 -1.243153 7 6 0 0.484841 -0.292654 0.568072 8 1 0 0.834170 0.034325 1.550101 9 6 0 1.602474 -0.995823 -0.181440 10 1 0 1.195280 -1.397918 -1.109720 11 1 0 1.917904 -1.847974 0.421957 12 6 0 2.798559 -0.097963 -0.476164 13 1 0 3.192645 0.356156 0.434760 14 1 0 3.600553 -0.676571 -0.931429 15 1 0 2.543864 0.704470 -1.169297 16 8 0 -1.559955 0.912547 0.127748 17 8 0 -2.231615 0.171286 -0.787096 18 1 0 -1.781392 -0.901814 -0.609230 19 8 0 -0.559024 -1.221886 0.936426 20 8 0 -1.129515 -1.784461 -0.159140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0771808 1.4163176 0.9838302 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 521.7125518173 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 = 521.6997669263 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: "23-hp-ss-avtz-16ooh-ts033.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 = 0.7577 S= 0.5038 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) = -497.832407157 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.99304600D+02 **** Warning!!: The largest beta MO coefficient is 0.98724316D+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= 9.75D+01 5.41D+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= 1.69D+01 4.29D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D+00 2.19D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-02 1.97D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-04 2.28D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.12D-06 1.91D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.07D-08 1.94D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.27D-10 2.11D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.97D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.50D-14 1.57D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 93.21 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 -- -19.35600 -19.35411 -19.32294 -19.32039 -10.36625 Alpha occ. eigenvalues -- -10.36398 -10.30185 -10.30108 -10.29601 -1.29663 Alpha occ. eigenvalues -- -1.26445 -1.03782 -0.97697 -0.91176 -0.86429 Alpha occ. eigenvalues -- -0.79929 -0.74193 -0.70062 -0.66784 -0.62215 Alpha occ. eigenvalues -- -0.61587 -0.58399 -0.56384 -0.55224 -0.53881 Alpha occ. eigenvalues -- -0.53149 -0.50670 -0.49532 -0.49391 -0.47688 Alpha occ. eigenvalues -- -0.46476 -0.45052 -0.43745 -0.40151 -0.38178 Alpha occ. eigenvalues -- -0.37055 -0.35204 Alpha virt. eigenvalues -- 0.02555 0.03409 0.03451 0.04421 0.05199 Alpha virt. eigenvalues -- 0.05582 0.05782 0.06184 0.06968 0.07841 Alpha virt. eigenvalues -- 0.08440 0.09594 0.10494 0.10988 0.11070 Alpha virt. eigenvalues -- 0.11388 0.11665 0.11984 0.12357 0.12918 Alpha virt. eigenvalues -- 0.13437 0.13875 0.14158 0.14514 0.14851 Alpha virt. eigenvalues -- 0.15290 0.15781 0.16772 0.16870 0.17034 Alpha virt. eigenvalues -- 0.18059 0.18836 0.19125 0.19905 0.20725 Alpha virt. eigenvalues -- 0.20995 0.21268 0.22059 0.22688 0.22983 Alpha virt. eigenvalues -- 0.23861 0.24183 0.24396 0.24769 0.24973 Alpha virt. eigenvalues -- 0.26246 0.26627 0.27205 0.27596 0.27976 Alpha virt. eigenvalues -- 0.28478 0.29725 0.29984 0.30102 0.30522 Alpha virt. eigenvalues -- 0.30954 0.31639 0.31826 0.32588 0.32861 Alpha virt. eigenvalues -- 0.33004 0.33991 0.34699 0.35126 0.35714 Alpha virt. eigenvalues -- 0.35992 0.36456 0.37066 0.37258 0.37788 Alpha virt. eigenvalues -- 0.37994 0.38309 0.38893 0.39211 0.39496 Alpha virt. eigenvalues -- 0.40190 0.40878 0.41304 0.41867 0.42703 Alpha virt. eigenvalues -- 0.42778 0.43749 0.44134 0.45012 0.45317 Alpha virt. eigenvalues -- 0.45899 0.46717 0.46762 0.47593 0.48243 Alpha virt. eigenvalues -- 0.48896 0.49298 0.49599 0.49893 0.50526 Alpha virt. eigenvalues -- 0.51580 0.51776 0.52139 0.52638 0.52796 Alpha virt. eigenvalues -- 0.53717 0.54359 0.54644 0.55323 0.56169 Alpha virt. eigenvalues -- 0.56373 0.56787 0.57449 0.58253 0.58727 Alpha virt. eigenvalues -- 0.59006 0.59705 0.60229 0.61049 0.61548 Alpha virt. eigenvalues -- 0.62549 0.62996 0.63153 0.63899 0.64840 Alpha virt. eigenvalues -- 0.65463 0.65849 0.67083 0.67240 0.68384 Alpha virt. eigenvalues -- 0.69929 0.70828 0.71065 0.72615 0.73459 Alpha virt. eigenvalues -- 0.73808 0.74654 0.74860 0.75521 0.76450 Alpha virt. eigenvalues -- 0.77151 0.77970 0.78761 0.79538 0.79920 Alpha virt. eigenvalues -- 0.80482 0.81339 0.81844 0.82625 0.83175 Alpha virt. eigenvalues -- 0.84654 0.84886 0.85637 0.85951 0.86723 Alpha virt. eigenvalues -- 0.87313 0.88117 0.88276 0.88673 0.89944 Alpha virt. eigenvalues -- 0.90133 0.91034 0.91580 0.92145 0.92569 Alpha virt. eigenvalues -- 0.92937 0.93467 0.94435 0.95419 0.95770 Alpha virt. eigenvalues -- 0.95955 0.96858 0.97022 0.97903 0.98335 Alpha virt. eigenvalues -- 0.99535 1.00775 1.01330 1.02143 1.02399 Alpha virt. eigenvalues -- 1.03069 1.04064 1.04656 1.04867 1.05897 Alpha virt. eigenvalues -- 1.06127 1.07047 1.07924 1.08847 1.09647 Alpha virt. eigenvalues -- 1.09785 1.10197 1.11425 1.12293 1.13006 Alpha virt. eigenvalues -- 1.14236 1.14316 1.15344 1.15690 1.16493 Alpha virt. eigenvalues -- 1.17300 1.17417 1.17641 1.19403 1.20185 Alpha virt. eigenvalues -- 1.21821 1.21911 1.22488 1.22940 1.24049 Alpha virt. eigenvalues -- 1.24331 1.24899 1.26041 1.26680 1.27009 Alpha virt. eigenvalues -- 1.27387 1.28574 1.29475 1.30534 1.31906 Alpha virt. eigenvalues -- 1.32958 1.33636 1.34013 1.34721 1.35508 Alpha virt. eigenvalues -- 1.36771 1.36949 1.37489 1.39623 1.40750 Alpha virt. eigenvalues -- 1.41493 1.42387 1.42926 1.43824 1.44145 Alpha virt. eigenvalues -- 1.44710 1.45234 1.46664 1.48100 1.48622 Alpha virt. eigenvalues -- 1.48946 1.49620 1.50579 1.50940 1.51058 Alpha virt. eigenvalues -- 1.51557 1.53162 1.54383 1.54396 1.55687 Alpha virt. eigenvalues -- 1.56233 1.57008 1.57371 1.58391 1.58968 Alpha virt. eigenvalues -- 1.59577 1.60561 1.61294 1.62475 1.63559 Alpha virt. eigenvalues -- 1.64084 1.64515 1.64994 1.66404 1.66595 Alpha virt. eigenvalues -- 1.67531 1.67809 1.68164 1.69590 1.70145 Alpha virt. eigenvalues -- 1.70517 1.71359 1.71883 1.73693 1.74144 Alpha virt. eigenvalues -- 1.74773 1.75291 1.75792 1.76343 1.77483 Alpha virt. eigenvalues -- 1.77581 1.78751 1.79791 1.80091 1.81479 Alpha virt. eigenvalues -- 1.82303 1.82862 1.84084 1.85001 1.85678 Alpha virt. eigenvalues -- 1.86674 1.88958 1.89382 1.90175 1.90899 Alpha virt. eigenvalues -- 1.91698 1.92030 1.93266 1.94112 1.94932 Alpha virt. eigenvalues -- 1.95850 1.97543 1.98718 1.99628 2.00527 Alpha virt. eigenvalues -- 2.01632 2.02581 2.03503 2.04150 2.06770 Alpha virt. eigenvalues -- 2.07997 2.09043 2.09779 2.10518 2.11698 Alpha virt. eigenvalues -- 2.13507 2.14320 2.14510 2.15737 2.16216 Alpha virt. eigenvalues -- 2.16909 2.17852 2.20630 2.20909 2.22366 Alpha virt. eigenvalues -- 2.23567 2.24276 2.25238 2.26485 2.27036 Alpha virt. eigenvalues -- 2.27778 2.28765 2.30781 2.31270 2.32577 Alpha virt. eigenvalues -- 2.34487 2.35849 2.36869 2.37714 2.39524 Alpha virt. eigenvalues -- 2.39999 2.41466 2.42916 2.43037 2.45260 Alpha virt. eigenvalues -- 2.47098 2.48109 2.50981 2.52658 2.54209 Alpha virt. eigenvalues -- 2.55637 2.56277 2.56805 2.62184 2.63338 Alpha virt. eigenvalues -- 2.64156 2.64656 2.67478 2.68461 2.71755 Alpha virt. eigenvalues -- 2.72213 2.74447 2.75863 2.77391 2.79260 Alpha virt. eigenvalues -- 2.81659 2.83105 2.83614 2.87819 2.89049 Alpha virt. eigenvalues -- 2.90521 2.92133 2.94152 2.94715 2.97433 Alpha virt. eigenvalues -- 2.99894 3.00894 3.01409 3.04630 3.05602 Alpha virt. eigenvalues -- 3.07759 3.08322 3.10584 3.12396 3.17802 Alpha virt. eigenvalues -- 3.18490 3.19515 3.19590 3.21346 3.22355 Alpha virt. eigenvalues -- 3.22765 3.25033 3.27512 3.28247 3.30702 Alpha virt. eigenvalues -- 3.31256 3.32707 3.33042 3.35442 3.36550 Alpha virt. eigenvalues -- 3.38298 3.39713 3.40711 3.41449 3.41901 Alpha virt. eigenvalues -- 3.43984 3.45602 3.47044 3.48287 3.49791 Alpha virt. eigenvalues -- 3.50566 3.51782 3.52539 3.53823 3.54665 Alpha virt. eigenvalues -- 3.55824 3.57622 3.59361 3.60547 3.62052 Alpha virt. eigenvalues -- 3.63438 3.65625 3.66573 3.67509 3.68468 Alpha virt. eigenvalues -- 3.69591 3.70439 3.72671 3.73274 3.73750 Alpha virt. eigenvalues -- 3.75134 3.75794 3.76551 3.79587 3.81309 Alpha virt. eigenvalues -- 3.82396 3.82956 3.84385 3.86566 3.88241 Alpha virt. eigenvalues -- 3.89167 3.90769 3.93513 3.93913 3.94505 Alpha virt. eigenvalues -- 3.96584 3.97818 3.98661 3.99545 4.00677 Alpha virt. eigenvalues -- 4.02744 4.03058 4.03830 4.04998 4.05236 Alpha virt. eigenvalues -- 4.07620 4.08382 4.09479 4.11422 4.12991 Alpha virt. eigenvalues -- 4.14561 4.14810 4.15889 4.17037 4.19384 Alpha virt. eigenvalues -- 4.20044 4.21637 4.22587 4.24536 4.26822 Alpha virt. eigenvalues -- 4.28920 4.29974 4.31950 4.32812 4.34822 Alpha virt. eigenvalues -- 4.36622 4.38112 4.38915 4.41204 4.42829 Alpha virt. eigenvalues -- 4.43667 4.46498 4.46855 4.48446 4.49564 Alpha virt. eigenvalues -- 4.51422 4.53737 4.53953 4.57960 4.58775 Alpha virt. eigenvalues -- 4.59720 4.62105 4.63689 4.65631 4.65855 Alpha virt. eigenvalues -- 4.68260 4.68939 4.70577 4.70721 4.72379 Alpha virt. eigenvalues -- 4.73380 4.76276 4.76790 4.78216 4.80898 Alpha virt. eigenvalues -- 4.82686 4.83224 4.84929 4.87650 4.89340 Alpha virt. eigenvalues -- 4.91099 4.92777 4.94923 4.95330 4.96719 Alpha virt. eigenvalues -- 4.98261 4.99378 5.01593 5.02574 5.05620 Alpha virt. eigenvalues -- 5.07376 5.08282 5.09658 5.11200 5.11932 Alpha virt. eigenvalues -- 5.12270 5.14872 5.16211 5.19128 5.19703 Alpha virt. eigenvalues -- 5.22342 5.23326 5.24508 5.26185 5.29689 Alpha virt. eigenvalues -- 5.31112 5.32318 5.33075 5.35343 5.37461 Alpha virt. eigenvalues -- 5.40397 5.41415 5.43265 5.45518 5.50140 Alpha virt. eigenvalues -- 5.51986 5.54312 5.58161 5.59696 5.61400 Alpha virt. eigenvalues -- 5.65650 5.69085 5.71388 5.74276 5.75575 Alpha virt. eigenvalues -- 5.78867 5.81476 5.83091 5.86514 5.89288 Alpha virt. eigenvalues -- 5.92274 5.94601 5.94722 5.97403 5.98816 Alpha virt. eigenvalues -- 6.03471 6.05652 6.07117 6.13808 6.15651 Alpha virt. eigenvalues -- 6.17051 6.23914 6.25432 6.30671 6.31159 Alpha virt. eigenvalues -- 6.37766 6.38706 6.42429 6.45138 6.46890 Alpha virt. eigenvalues -- 6.49155 6.52783 6.54080 6.56894 6.57748 Alpha virt. eigenvalues -- 6.59670 6.62604 6.63469 6.66543 6.69202 Alpha virt. eigenvalues -- 6.72607 6.73754 6.75650 6.78431 6.85599 Alpha virt. eigenvalues -- 6.91011 6.92671 6.94215 7.01190 7.02536 Alpha virt. eigenvalues -- 7.03752 7.04086 7.06541 7.07656 7.09396 Alpha virt. eigenvalues -- 7.12489 7.14208 7.15036 7.18324 7.22404 Alpha virt. eigenvalues -- 7.30799 7.34800 7.38035 7.38845 7.48670 Alpha virt. eigenvalues -- 7.53450 7.55509 7.64847 7.81155 7.83103 Alpha virt. eigenvalues -- 7.90105 8.00494 8.11057 8.36566 8.49607 Alpha virt. eigenvalues -- 8.60151 14.33526 14.74965 15.33668 15.59984 Alpha virt. eigenvalues -- 17.31448 17.59190 18.13381 18.68510 19.04078 Beta occ. eigenvalues -- -19.35070 -19.34889 -19.31385 -19.31136 -10.36634 Beta occ. eigenvalues -- -10.36399 -10.30184 -10.30108 -10.29602 -1.28101 Beta occ. eigenvalues -- -1.24810 -1.02224 -0.95689 -0.90744 -0.86024 Beta occ. eigenvalues -- -0.79634 -0.73865 -0.69564 -0.65562 -0.61153 Beta occ. eigenvalues -- -0.60418 -0.57197 -0.55889 -0.54504 -0.53411 Beta occ. eigenvalues -- -0.51068 -0.49355 -0.48587 -0.48199 -0.46581 Beta occ. eigenvalues -- -0.45762 -0.44645 -0.43283 -0.39254 -0.35971 Beta occ. eigenvalues -- -0.33558 Beta virt. eigenvalues -- -0.08880 0.02554 0.03412 0.03447 0.04420 Beta virt. eigenvalues -- 0.05203 0.05574 0.05808 0.06207 0.06907 Beta virt. eigenvalues -- 0.07839 0.08464 0.09819 0.10519 0.11009 Beta virt. eigenvalues -- 0.11081 0.11442 0.11706 0.12083 0.12403 Beta virt. eigenvalues -- 0.12937 0.13531 0.14002 0.14376 0.14653 Beta virt. eigenvalues -- 0.14871 0.15330 0.15821 0.16872 0.16919 Beta virt. eigenvalues -- 0.17214 0.18302 0.18948 0.19184 0.20022 Beta virt. eigenvalues -- 0.20743 0.21200 0.21344 0.22060 0.22687 Beta virt. eigenvalues -- 0.23114 0.23938 0.24240 0.24433 0.24873 Beta virt. eigenvalues -- 0.25038 0.26293 0.26659 0.27254 0.27643 Beta virt. eigenvalues -- 0.28047 0.28632 0.29752 0.30022 0.30185 Beta virt. eigenvalues -- 0.30571 0.31015 0.31693 0.31877 0.32603 Beta virt. eigenvalues -- 0.32872 0.33011 0.34005 0.34749 0.35172 Beta virt. eigenvalues -- 0.35744 0.36004 0.36504 0.37108 0.37372 Beta virt. eigenvalues -- 0.37993 0.38076 0.38440 0.38985 0.39260 Beta virt. eigenvalues -- 0.39705 0.40265 0.40919 0.41358 0.41905 Beta virt. eigenvalues -- 0.42734 0.42950 0.43794 0.44220 0.45059 Beta virt. eigenvalues -- 0.45344 0.46037 0.46768 0.47214 0.47614 Beta virt. eigenvalues -- 0.48291 0.48903 0.49422 0.49611 0.49944 Beta virt. eigenvalues -- 0.50541 0.51674 0.51891 0.52218 0.52646 Beta virt. eigenvalues -- 0.52896 0.53743 0.54366 0.54740 0.55339 Beta virt. eigenvalues -- 0.56240 0.56405 0.56829 0.57486 0.58291 Beta virt. eigenvalues -- 0.58796 0.59061 0.59729 0.60316 0.61148 Beta virt. eigenvalues -- 0.61588 0.62627 0.63041 0.63207 0.64016 Beta virt. eigenvalues -- 0.64894 0.65538 0.65945 0.67188 0.67299 Beta virt. eigenvalues -- 0.68407 0.69967 0.70900 0.71121 0.72719 Beta virt. eigenvalues -- 0.73504 0.73842 0.74725 0.74949 0.75570 Beta virt. eigenvalues -- 0.76516 0.77188 0.77995 0.78829 0.79626 Beta virt. eigenvalues -- 0.79971 0.80593 0.81398 0.81892 0.82651 Beta virt. eigenvalues -- 0.83202 0.84732 0.84959 0.85699 0.85993 Beta virt. eigenvalues -- 0.86746 0.87374 0.88159 0.88345 0.88697 Beta virt. eigenvalues -- 0.90000 0.90169 0.91130 0.91670 0.92196 Beta virt. eigenvalues -- 0.92650 0.93024 0.93570 0.94499 0.95557 Beta virt. eigenvalues -- 0.95880 0.96109 0.96934 0.97132 0.97986 Beta virt. eigenvalues -- 0.98434 0.99601 1.00834 1.01396 1.02230 Beta virt. eigenvalues -- 1.02456 1.03133 1.04188 1.04698 1.04945 Beta virt. eigenvalues -- 1.06018 1.06218 1.07072 1.08038 1.08920 Beta virt. eigenvalues -- 1.09711 1.09850 1.10255 1.11503 1.12345 Beta virt. eigenvalues -- 1.13037 1.14286 1.14345 1.15419 1.15772 Beta virt. eigenvalues -- 1.16537 1.17332 1.17452 1.17737 1.19442 Beta virt. eigenvalues -- 1.20194 1.21870 1.21963 1.22538 1.22964 Beta virt. eigenvalues -- 1.24104 1.24426 1.24956 1.26080 1.26837 Beta virt. eigenvalues -- 1.27037 1.27442 1.28692 1.29501 1.30632 Beta virt. eigenvalues -- 1.31980 1.33115 1.33677 1.34075 1.34785 Beta virt. eigenvalues -- 1.35614 1.36837 1.37020 1.37568 1.39699 Beta virt. eigenvalues -- 1.40807 1.41530 1.42447 1.43027 1.43876 Beta virt. eigenvalues -- 1.44255 1.44894 1.45336 1.46755 1.48185 Beta virt. eigenvalues -- 1.48676 1.49028 1.49786 1.50662 1.51011 Beta virt. eigenvalues -- 1.51172 1.51621 1.53237 1.54427 1.54484 Beta virt. eigenvalues -- 1.55728 1.56310 1.57051 1.57426 1.58428 Beta virt. eigenvalues -- 1.59014 1.59666 1.60611 1.61386 1.62544 Beta virt. eigenvalues -- 1.63646 1.64165 1.64597 1.65034 1.66504 Beta virt. eigenvalues -- 1.66710 1.67594 1.67941 1.68225 1.69691 Beta virt. eigenvalues -- 1.70194 1.70589 1.71458 1.71944 1.73832 Beta virt. eigenvalues -- 1.74225 1.74942 1.75408 1.75877 1.76518 Beta virt. eigenvalues -- 1.77573 1.77777 1.79035 1.79943 1.80159 Beta virt. eigenvalues -- 1.81637 1.82462 1.83093 1.84256 1.85073 Beta virt. eigenvalues -- 1.85738 1.86786 1.89062 1.89462 1.90271 Beta virt. eigenvalues -- 1.91009 1.91749 1.92204 1.93347 1.94263 Beta virt. eigenvalues -- 1.95081 1.95978 1.97630 1.98868 1.99698 Beta virt. eigenvalues -- 2.00635 2.01779 2.02742 2.03678 2.04255 Beta virt. eigenvalues -- 2.06997 2.08182 2.09234 2.09899 2.10652 Beta virt. eigenvalues -- 2.11778 2.13612 2.14423 2.14654 2.15863 Beta virt. eigenvalues -- 2.16350 2.16981 2.18042 2.20881 2.21058 Beta virt. eigenvalues -- 2.22565 2.23833 2.24464 2.25337 2.26979 Beta virt. eigenvalues -- 2.27142 2.28046 2.29021 2.30979 2.31558 Beta virt. eigenvalues -- 2.32772 2.34711 2.36059 2.37148 2.37933 Beta virt. eigenvalues -- 2.39781 2.40299 2.41733 2.43204 2.43465 Beta virt. eigenvalues -- 2.45510 2.47356 2.48464 2.51468 2.52900 Beta virt. eigenvalues -- 2.54462 2.56032 2.56541 2.57143 2.62678 Beta virt. eigenvalues -- 2.63705 2.64435 2.65034 2.67748 2.68854 Beta virt. eigenvalues -- 2.72079 2.72525 2.74891 2.76127 2.77868 Beta virt. eigenvalues -- 2.79674 2.81943 2.83603 2.83981 2.88252 Beta virt. eigenvalues -- 2.89445 2.90779 2.92627 2.94525 2.95049 Beta virt. eigenvalues -- 2.97765 3.00090 3.01224 3.01783 3.04835 Beta virt. eigenvalues -- 3.05869 3.08012 3.08724 3.10843 3.12828 Beta virt. eigenvalues -- 3.18022 3.19049 3.19704 3.20030 3.21476 Beta virt. eigenvalues -- 3.22587 3.22860 3.25320 3.27798 3.28412 Beta virt. eigenvalues -- 3.30910 3.31420 3.32823 3.33258 3.35629 Beta virt. eigenvalues -- 3.36683 3.38831 3.39848 3.40885 3.41632 Beta virt. eigenvalues -- 3.42081 3.44121 3.45711 3.47237 3.48376 Beta virt. eigenvalues -- 3.49928 3.50661 3.51858 3.52644 3.53993 Beta virt. eigenvalues -- 3.54752 3.55920 3.57783 3.59401 3.60601 Beta virt. eigenvalues -- 3.62105 3.63530 3.65696 3.66679 3.67579 Beta virt. eigenvalues -- 3.68563 3.69643 3.70500 3.72749 3.73309 Beta virt. eigenvalues -- 3.73807 3.75178 3.75839 3.76608 3.79652 Beta virt. eigenvalues -- 3.81381 3.82431 3.83007 3.84433 3.86607 Beta virt. eigenvalues -- 3.88267 3.89213 3.90833 3.93573 3.93897 Beta virt. eigenvalues -- 3.94559 3.96620 3.97863 3.98719 3.99645 Beta virt. eigenvalues -- 4.00658 4.02801 4.03182 4.03798 4.04982 Beta virt. eigenvalues -- 4.05260 4.07722 4.08456 4.09528 4.11549 Beta virt. eigenvalues -- 4.13054 4.14644 4.14868 4.15932 4.17126 Beta virt. eigenvalues -- 4.19432 4.19937 4.21701 4.22648 4.24626 Beta virt. eigenvalues -- 4.26986 4.29005 4.30123 4.32032 4.32955 Beta virt. eigenvalues -- 4.34854 4.36738 4.38332 4.39148 4.41775 Beta virt. eigenvalues -- 4.42873 4.43896 4.46619 4.46946 4.48526 Beta virt. eigenvalues -- 4.49563 4.51554 4.53818 4.54361 4.58122 Beta virt. eigenvalues -- 4.58958 4.59849 4.62294 4.63816 4.65860 Beta virt. eigenvalues -- 4.65958 4.68465 4.69117 4.70679 4.71199 Beta virt. eigenvalues -- 4.72572 4.73515 4.76393 4.76872 4.78563 Beta virt. eigenvalues -- 4.80983 4.82668 4.83507 4.85035 4.87783 Beta virt. eigenvalues -- 4.89506 4.91328 4.92868 4.95011 4.95666 Beta virt. eigenvalues -- 4.96857 4.98326 4.99488 5.01703 5.02763 Beta virt. eigenvalues -- 5.05661 5.07412 5.08331 5.09815 5.11315 Beta virt. eigenvalues -- 5.12239 5.12433 5.14943 5.16292 5.19180 Beta virt. eigenvalues -- 5.19727 5.22369 5.23410 5.24628 5.26309 Beta virt. eigenvalues -- 5.29786 5.31419 5.32368 5.33120 5.35433 Beta virt. eigenvalues -- 5.37504 5.40446 5.41481 5.43306 5.45553 Beta virt. eigenvalues -- 5.50224 5.52053 5.54375 5.58266 5.59929 Beta virt. eigenvalues -- 5.61466 5.65713 5.69358 5.71639 5.74508 Beta virt. eigenvalues -- 5.77267 5.78947 5.81689 5.83460 5.86708 Beta virt. eigenvalues -- 5.89440 5.92461 5.94726 5.95052 5.97568 Beta virt. eigenvalues -- 5.98925 6.03539 6.06189 6.07466 6.14551 Beta virt. eigenvalues -- 6.16306 6.17806 6.24768 6.26341 6.30985 Beta virt. eigenvalues -- 6.32160 6.38602 6.39430 6.43327 6.45943 Beta virt. eigenvalues -- 6.47842 6.49264 6.53598 6.54962 6.57916 Beta virt. eigenvalues -- 6.58514 6.60023 6.62753 6.64684 6.67527 Beta virt. eigenvalues -- 6.69592 6.73676 6.74816 6.76580 6.79950 Beta virt. eigenvalues -- 6.86858 6.91943 6.94604 6.96416 7.02781 Beta virt. eigenvalues -- 7.04559 7.05120 7.05930 7.08199 7.09591 Beta virt. eigenvalues -- 7.10902 7.13236 7.15373 7.16041 7.19857 Beta virt. eigenvalues -- 7.24314 7.32617 7.36602 7.39884 7.40527 Beta virt. eigenvalues -- 7.50363 7.55159 7.57146 7.66919 7.82028 Beta virt. eigenvalues -- 7.84017 7.91458 8.02088 8.12569 8.37181 Beta virt. eigenvalues -- 8.50233 8.61983 14.34745 14.76072 15.34480 Beta virt. eigenvalues -- 15.60781 17.31461 17.59195 18.13386 18.68528 Beta virt. eigenvalues -- 19.04091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.214232 0.435440 0.340882 0.479324 -0.284718 -0.104208 2 H 0.435440 0.415357 -0.025826 0.016223 -0.027996 -0.016633 3 H 0.340882 -0.025826 0.367517 -0.015796 -0.013276 0.005911 4 H 0.479324 0.016223 -0.015796 0.399833 -0.061086 -0.022370 5 C -0.284718 -0.027996 -0.013276 -0.061086 6.280780 0.279879 6 H -0.104208 -0.016633 0.005911 -0.022370 0.279879 0.529156 7 C 0.023913 -0.021625 -0.033276 0.015048 -0.492691 -0.046522 8 H -0.029551 -0.026359 0.014552 -0.003430 -0.095599 0.042584 9 C -0.008310 0.006797 0.012788 -0.001623 0.019816 -0.010997 10 H -0.001926 0.000811 0.001002 -0.000529 -0.116602 -0.014677 11 H -0.003213 -0.000099 -0.001451 0.000293 0.044990 -0.003130 12 C 0.009127 -0.000504 0.009104 -0.001406 -0.031529 0.001176 13 H -0.002096 0.001355 -0.005452 -0.000012 -0.007228 -0.003594 14 H 0.004743 0.000214 0.002276 0.000116 0.000318 0.001032 15 H -0.015420 -0.002778 -0.001973 -0.001168 0.041022 -0.001454 16 O 0.050263 0.018143 -0.005776 0.031549 -0.256222 -0.111200 17 O -0.018534 -0.005208 0.001457 -0.002675 -0.084850 -0.015999 18 H 0.008003 -0.000473 0.000533 -0.000298 -0.018319 0.010506 19 O 0.013073 0.001443 0.002691 -0.001319 0.179265 0.012297 20 O -0.000903 -0.001664 0.002262 -0.001733 0.037564 0.010647 7 8 9 10 11 12 1 C 0.023913 -0.029551 -0.008310 -0.001926 -0.003213 0.009127 2 H -0.021625 -0.026359 0.006797 0.000811 -0.000099 -0.000504 3 H -0.033276 0.014552 0.012788 0.001002 -0.001451 0.009104 4 H 0.015048 -0.003430 -0.001623 -0.000529 0.000293 -0.001406 5 C -0.492691 -0.095599 0.019816 -0.116602 0.044990 -0.031529 6 H -0.046522 0.042584 -0.010997 -0.014677 -0.003130 0.001176 7 C 6.830239 0.180568 -0.332618 -0.007577 -0.137536 0.089280 8 H 0.180568 0.676068 -0.135222 -0.007967 -0.039387 0.010079 9 C -0.332618 -0.135222 5.953786 0.433366 0.519771 -0.083981 10 H -0.007577 -0.007967 0.433366 0.586844 -0.042060 -0.022116 11 H -0.137536 -0.039387 0.519771 -0.042060 0.496207 -0.084077 12 C 0.089280 0.010079 -0.083981 -0.022116 -0.084077 5.891317 13 H 0.010781 -0.015679 0.032356 0.021213 -0.005571 0.351793 14 H 0.023174 0.008367 -0.106329 -0.041255 -0.016020 0.532855 15 H -0.056923 -0.002024 0.046414 -0.005824 0.017407 0.272739 16 O 0.137529 0.013587 -0.014247 0.008287 -0.004343 0.002456 17 O 0.053424 -0.005891 0.000203 -0.000332 0.000671 -0.004061 18 H -0.019217 0.003951 0.016230 -0.004006 0.002038 0.001580 19 O -0.537331 -0.001203 0.081822 0.012244 0.005507 -0.003953 20 O -0.123521 -0.023307 0.029567 -0.043049 0.012604 0.000542 13 14 15 16 17 18 1 C -0.002096 0.004743 -0.015420 0.050263 -0.018534 0.008003 2 H 0.001355 0.000214 -0.002778 0.018143 -0.005208 -0.000473 3 H -0.005452 0.002276 -0.001973 -0.005776 0.001457 0.000533 4 H -0.000012 0.000116 -0.001168 0.031549 -0.002675 -0.000298 5 C -0.007228 0.000318 0.041022 -0.256222 -0.084850 -0.018319 6 H -0.003594 0.001032 -0.001454 -0.111200 -0.015999 0.010506 7 C 0.010781 0.023174 -0.056923 0.137529 0.053424 -0.019217 8 H -0.015679 0.008367 -0.002024 0.013587 -0.005891 0.003951 9 C 0.032356 -0.106329 0.046414 -0.014247 0.000203 0.016230 10 H 0.021213 -0.041255 -0.005824 0.008287 -0.000332 -0.004006 11 H -0.005571 -0.016020 0.017407 -0.004343 0.000671 0.002038 12 C 0.351793 0.532855 0.272739 0.002456 -0.004061 0.001580 13 H 0.383196 -0.033317 0.008349 0.000218 0.000145 -0.000048 14 H -0.033317 0.504917 -0.046910 -0.000281 -0.000080 -0.000027 15 H 0.008349 -0.046910 0.438044 -0.000186 -0.000217 0.000328 16 O 0.000218 -0.000281 -0.000186 8.765507 -0.264986 0.013334 17 O 0.000145 -0.000080 -0.000217 -0.264986 8.888832 0.075410 18 H -0.000048 -0.000027 0.000328 0.013334 0.075410 0.498948 19 O 0.001587 -0.003130 0.003126 -0.012248 0.043051 0.035571 20 O -0.001666 0.001542 -0.000009 0.043999 -0.234602 0.055057 19 20 1 C 0.013073 -0.000903 2 H 0.001443 -0.001664 3 H 0.002691 0.002262 4 H -0.001319 -0.001733 5 C 0.179265 0.037564 6 H 0.012297 0.010647 7 C -0.537331 -0.123521 8 H -0.001203 -0.023307 9 C 0.081822 0.029567 10 H 0.012244 -0.043049 11 H 0.005507 0.012604 12 C -0.003953 0.000542 13 H 0.001587 -0.001666 14 H -0.003130 0.001542 15 H 0.003126 -0.000009 16 O -0.012248 0.043999 17 O 0.043051 -0.234602 18 H 0.035571 0.055057 19 O 8.898705 -0.279813 20 O -0.279813 8.946316 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005372 0.002645 -0.003145 0.004698 -0.004213 -0.002195 2 H 0.002645 -0.002852 0.001159 -0.000193 -0.001264 -0.000196 3 H -0.003145 0.001159 0.001589 -0.004133 0.004484 -0.000198 4 H 0.004698 -0.000193 -0.004133 0.012035 -0.014818 0.000656 5 C -0.004213 -0.001264 0.004484 -0.014818 0.011597 -0.005990 6 H -0.002195 -0.000196 -0.000198 0.000656 -0.005990 0.006603 7 C -0.001802 -0.000490 0.002012 -0.002189 -0.006120 0.004124 8 H -0.003010 0.000861 -0.000005 -0.000690 0.002769 0.001202 9 C 0.001736 0.000421 -0.000533 0.001417 -0.004209 0.000168 10 H -0.001591 -0.000089 0.000047 -0.000267 0.005849 -0.000554 11 H -0.000062 -0.000011 0.000037 0.000019 0.003707 -0.000405 12 C -0.000698 0.000114 0.000476 -0.000637 0.001203 -0.000433 13 H -0.000203 -0.000044 0.000094 0.000010 0.000906 -0.000098 14 H 0.001097 0.000124 0.000098 0.000146 -0.003913 0.000452 15 H -0.002496 -0.000092 -0.000107 -0.001582 0.008261 -0.002041 16 O 0.005975 -0.000277 -0.001756 0.008840 -0.012890 -0.000692 17 O 0.000873 0.000039 0.000301 -0.001251 -0.002288 -0.000033 18 H -0.002308 0.000000 -0.000064 -0.000309 0.006245 -0.000764 19 O 0.003033 0.000227 -0.000553 0.001241 -0.005806 0.000722 20 O -0.002658 -0.000205 0.000137 -0.000804 0.004842 0.001216 7 8 9 10 11 12 1 C -0.001802 -0.003010 0.001736 -0.001591 -0.000062 -0.000698 2 H -0.000490 0.000861 0.000421 -0.000089 -0.000011 0.000114 3 H 0.002012 -0.000005 -0.000533 0.000047 0.000037 0.000476 4 H -0.002189 -0.000690 0.001417 -0.000267 0.000019 -0.000637 5 C -0.006120 0.002769 -0.004209 0.005849 0.003707 0.001203 6 H 0.004124 0.001202 0.000168 -0.000554 -0.000405 -0.000433 7 C 0.011359 -0.002474 0.012088 -0.010577 -0.001044 -0.002372 8 H -0.002474 0.000313 -0.003104 0.001050 -0.000069 0.000549 9 C 0.012088 -0.003104 0.005273 -0.005647 -0.005215 0.000918 10 H -0.010577 0.001050 -0.005647 0.011070 -0.000166 0.001170 11 H -0.001044 -0.000069 -0.005215 -0.000166 0.003678 0.001034 12 C -0.002372 0.000549 0.000918 0.001170 0.001034 0.000971 13 H 0.000365 0.000596 -0.001712 -0.000559 -0.000148 0.000785 14 H 0.002102 -0.000659 0.005970 -0.003156 -0.001275 -0.001445 15 H -0.004833 0.000740 -0.005738 0.004009 0.001436 -0.002129 16 O -0.009849 0.002655 0.001598 -0.000415 0.000273 0.000241 17 O 0.017385 -0.000794 -0.001626 0.000043 -0.000301 -0.000823 18 H -0.001447 -0.001551 -0.002892 -0.000807 -0.000155 -0.000451 19 O -0.005796 0.004807 -0.010216 0.002462 0.000099 0.000298 20 O 0.003953 0.002754 0.006053 -0.002665 -0.000736 0.001275 13 14 15 16 17 18 1 C -0.000203 0.001097 -0.002496 0.005975 0.000873 -0.002308 2 H -0.000044 0.000124 -0.000092 -0.000277 0.000039 0.000000 3 H 0.000094 0.000098 -0.000107 -0.001756 0.000301 -0.000064 4 H 0.000010 0.000146 -0.001582 0.008840 -0.001251 -0.000309 5 C 0.000906 -0.003913 0.008261 -0.012890 -0.002288 0.006245 6 H -0.000098 0.000452 -0.002041 -0.000692 -0.000033 -0.000764 7 C 0.000365 0.002102 -0.004833 -0.009849 0.017385 -0.001447 8 H 0.000596 -0.000659 0.000740 0.002655 -0.000794 -0.001551 9 C -0.001712 0.005970 -0.005738 0.001598 -0.001626 -0.002892 10 H -0.000559 -0.003156 0.004009 -0.000415 0.000043 -0.000807 11 H -0.000148 -0.001275 0.001436 0.000273 -0.000301 -0.000155 12 C 0.000785 -0.001445 -0.002129 0.000241 -0.000823 -0.000451 13 H -0.001250 0.001306 0.000196 0.000015 0.000006 0.000000 14 H 0.001306 0.007475 -0.007774 0.000027 0.000093 -0.000036 15 H 0.000196 -0.007774 0.012264 -0.000589 -0.000246 0.000032 16 O 0.000015 0.000027 -0.000589 0.273249 -0.077381 -0.003800 17 O 0.000006 0.000093 -0.000246 -0.077381 0.453533 0.024745 18 H 0.000000 -0.000036 0.000032 -0.003800 0.024745 -0.109462 19 O -0.000025 -0.000373 0.000200 -0.031898 0.028747 -0.004586 20 O 0.000121 0.000214 0.000316 0.023659 -0.081911 0.028952 19 20 1 C 0.003033 -0.002658 2 H 0.000227 -0.000205 3 H -0.000553 0.000137 4 H 0.001241 -0.000804 5 C -0.005806 0.004842 6 H 0.000722 0.001216 7 C -0.005796 0.003953 8 H 0.004807 0.002754 9 C -0.010216 0.006053 10 H 0.002462 -0.002665 11 H 0.000099 -0.000736 12 C 0.000298 0.001275 13 H -0.000025 0.000121 14 H -0.000373 0.000214 15 H 0.000200 0.000316 16 O -0.031898 0.023659 17 O 0.028747 -0.081911 18 H -0.004586 0.028952 19 O 0.277638 -0.083015 20 O -0.083015 0.455211 Mulliken charges and spin densities: 1 2 1 C -1.110121 0.001050 2 H 0.233383 -0.000121 3 H 0.341852 -0.000062 4 H 0.171058 0.002189 5 C 0.606482 -0.011647 6 H 0.457595 0.001544 7 C 0.444881 0.004395 8 H 0.435865 0.005942 9 C -0.459590 -0.005253 10 H 0.244152 -0.000792 11 H 0.237399 0.000695 12 C -0.940420 0.000048 13 H 0.263669 0.000362 14 H 0.167796 0.000474 15 H 0.307457 -0.000173 16 O -0.415381 0.176984 17 O -0.425759 0.359110 18 H 0.320898 -0.068659 19 O -0.451382 0.177206 20 O -0.429834 0.356708 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.363828 0.003055 5 C 1.064077 -0.010103 7 C 0.880746 0.010337 9 C 0.021961 -0.005350 12 C -0.201499 0.000711 16 O -0.415381 0.176984 17 O -0.104860 0.290452 19 O -0.451382 0.177206 20 O -0.429834 0.356708 APT charges: 1 1 C 0.053356 2 H 0.006542 3 H 0.009498 4 H 0.014250 5 C 0.249244 6 H -0.009970 7 C 0.286057 8 H -0.014471 9 C 0.078090 10 H -0.006500 11 H -0.004902 12 C 0.049732 13 H -0.011991 14 H -0.009344 15 H -0.009682 16 O -0.260751 17 O 0.171336 18 H -0.466766 19 O -0.266278 20 O 0.142554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083645 5 C 0.239273 7 C 0.271585 9 C 0.066688 12 C 0.018715 16 O -0.260751 17 O -0.295431 19 O -0.266278 20 O 0.142554 Electronic spatial extent (au): = 1262.4310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1325 Y= 1.8039 Z= -0.2351 Tot= 4.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4952 YY= -55.7948 ZZ= -54.2687 XY= -0.6094 XZ= 0.5312 YZ= 1.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3090 YY= 0.3914 ZZ= 1.9175 XY= -0.6094 XZ= 0.5312 YZ= 1.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9165 YYY= 5.6886 ZZZ= 1.3151 XYY= -0.5860 XXY= -8.0666 XXZ= 0.7699 XZZ= -3.3673 YZZ= -0.7583 YYZ= -1.8556 XYZ= -1.4370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.8966 YYYY= -568.7981 ZZZZ= -165.2611 XXXY= 4.4071 XXXZ= -1.9325 YYYX= -10.7128 YYYZ= -5.0164 ZZZX= 6.4357 ZZZY= 1.8827 XXYY= -238.7319 XXZZ= -171.7771 YYZZ= -120.2361 XXYZ= 4.6722 YYXZ= 5.0172 ZZXY= 1.2149 N-N= 5.216997669263D+02 E-N=-2.209830208076D+03 KE= 4.949925586126D+02 Exact polarizability: 97.562 -9.878 108.258 8.436 -5.207 73.814 Approx polarizability: 94.898 -5.699 108.223 10.801 -1.414 90.360 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00024 -0.26716 -0.09533 -0.08911 2 H(1) -0.00005 -0.22623 -0.08073 -0.07546 3 H(1) 0.00016 0.71971 0.25681 0.24007 4 H(1) 0.00032 1.41432 0.50466 0.47177 5 C(13) -0.00037 -0.41112 -0.14670 -0.13714 6 H(1) 0.00001 0.03445 0.01229 0.01149 7 C(13) 0.00250 2.80576 1.00117 0.93590 8 H(1) -0.00040 -1.79260 -0.63965 -0.59795 9 C(13) -0.00183 -2.05264 -0.73243 -0.68469 10 H(1) 0.00032 1.43059 0.51047 0.47719 11 H(1) 0.00033 1.49452 0.53328 0.49852 12 C(13) -0.00024 -0.27379 -0.09770 -0.09133 13 H(1) 0.00013 0.57641 0.20568 0.19227 14 H(1) 0.00009 0.41607 0.14847 0.13879 15 H(1) 0.00003 0.12706 0.04534 0.04238 16 O(17) 0.02545 -15.42805 -5.50511 -5.14624 17 O(17) -0.00547 3.31337 1.18229 1.10522 18 H(1) -0.02512 -112.28983 -40.06780 -37.45586 19 O(17) 0.02732 -16.56218 -5.90980 -5.52455 20 O(17) -0.00773 4.68697 1.67243 1.56341 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002963 0.000424 -0.003387 2 Atom -0.000126 0.001433 -0.001307 3 Atom 0.001652 0.000227 -0.001878 4 Atom -0.000378 0.003507 -0.003129 5 Atom 0.006189 -0.000401 -0.005788 6 Atom 0.006071 -0.003020 -0.003051 7 Atom 0.007286 -0.001302 -0.005984 8 Atom 0.003637 0.000139 -0.003776 9 Atom 0.005235 -0.005681 0.000446 10 Atom 0.005916 -0.004124 -0.001791 11 Atom 0.006563 -0.002816 -0.003747 12 Atom 0.002546 -0.001419 -0.001126 13 Atom 0.002065 -0.000808 -0.001257 14 Atom 0.001789 -0.000886 -0.000903 15 Atom 0.001989 -0.000816 -0.001173 16 Atom -0.445756 0.490757 -0.045000 17 Atom -0.727482 0.886251 -0.158768 18 Atom -0.032962 0.099913 -0.066950 19 Atom 0.177775 0.331076 -0.508851 20 Atom 0.208890 0.611264 -0.820154 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004976 0.002446 0.000473 2 Atom 0.003234 0.002590 0.002514 3 Atom 0.002399 0.000189 0.000059 4 Atom 0.003902 -0.000051 -0.000516 5 Atom 0.005616 -0.001541 -0.004094 6 Atom 0.003234 -0.007079 -0.002960 7 Atom 0.002198 0.002480 -0.006562 8 Atom 0.005009 0.006141 0.003082 9 Atom 0.001373 -0.003443 -0.000239 10 Atom 0.000395 -0.005162 -0.000110 11 Atom -0.001958 0.000201 -0.000024 12 Atom 0.000770 -0.000968 -0.000303 13 Atom 0.000915 0.000261 0.000043 14 Atom 0.000133 -0.000606 -0.000082 15 Atom 0.001062 -0.001018 -0.000440 16 Atom -0.147689 0.087508 -0.689405 17 Atom -0.419408 0.255363 -1.073277 18 Atom -0.109788 0.040679 -0.053979 19 Atom -0.712488 0.008545 -0.032861 20 Atom -1.215465 0.013054 -0.025321 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -0.640 -0.228 -0.213 -0.5070 0.4171 0.7543 1 C(13) Bbb -0.0025 -0.339 -0.121 -0.113 -0.3541 0.6971 -0.6234 Bcc 0.0073 0.979 0.349 0.327 0.7859 0.5832 0.2057 Baa -0.0034 -1.801 -0.643 -0.601 -0.6419 0.0312 0.7662 2 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 -0.5107 0.7279 -0.4575 Bcc 0.0058 3.089 1.102 1.031 0.5720 0.6849 0.4513 Baa -0.0019 -1.013 -0.361 -0.338 -0.1425 0.1337 0.9807 3 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 -0.5811 0.7908 -0.1922 Bcc 0.0034 1.840 0.656 0.614 0.8013 0.5973 0.0350 Baa -0.0033 -1.741 -0.621 -0.581 -0.3483 0.2692 0.8979 4 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.7768 -0.4532 0.4372 Bcc 0.0059 3.173 1.132 1.058 0.5247 0.8498 -0.0513 Baa -0.0081 -1.094 -0.390 -0.365 -0.1167 0.5288 0.8407 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 -0.5525 0.6688 -0.4974 Bcc 0.0101 1.361 0.486 0.454 0.8253 0.5226 -0.2141 Baa -0.0073 -3.872 -1.382 -1.292 0.3853 0.3124 0.8683 6 H(1) Bbb -0.0040 -2.109 -0.752 -0.703 -0.3976 0.9053 -0.1493 Bcc 0.0112 5.981 2.134 1.995 0.8327 0.2877 -0.4731 Baa -0.0112 -1.503 -0.536 -0.501 -0.1755 0.5709 0.8021 7 C(13) Bbb 0.0033 0.442 0.158 0.148 -0.0768 0.8043 -0.5893 Bcc 0.0079 1.060 0.378 0.354 0.9815 0.1650 0.0973 Baa -0.0073 -3.870 -1.381 -1.291 -0.4752 -0.0444 0.8788 8 H(1) Bbb -0.0032 -1.708 -0.609 -0.570 -0.4544 0.8676 -0.2019 Bcc 0.0105 5.578 1.990 1.860 0.7535 0.4952 0.4325 Baa -0.0059 -0.786 -0.280 -0.262 -0.1336 0.9904 -0.0354 9 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.4481 0.0923 0.8892 Bcc 0.0072 0.962 0.343 0.321 0.8839 0.1029 -0.4561 Baa -0.0044 -2.349 -0.838 -0.784 0.4376 -0.2847 0.8529 10 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.1004 0.9581 0.2683 Bcc 0.0085 4.544 1.621 1.516 0.8936 0.0318 -0.4478 Baa -0.0038 -2.002 -0.714 -0.668 -0.0242 -0.0249 0.9994 11 H(1) Bbb -0.0032 -1.712 -0.611 -0.571 0.1959 0.9802 0.0292 Bcc 0.0070 3.713 1.325 1.239 0.9803 -0.1965 0.0188 Baa -0.0016 -0.217 -0.078 -0.072 -0.0698 0.9051 0.4195 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2954 -0.3829 0.8753 Bcc 0.0029 0.394 0.141 0.132 0.9528 0.1851 -0.2407 Baa -0.0013 -0.683 -0.244 -0.228 -0.1119 0.1274 0.9855 13 H(1) Bbb -0.0011 -0.571 -0.204 -0.190 -0.2651 0.9520 -0.1532 Bcc 0.0024 1.254 0.447 0.418 0.9577 0.2784 0.0727 Baa -0.0011 -0.561 -0.200 -0.187 0.1836 0.3183 0.9300 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.1155 0.9466 -0.3011 Bcc 0.0019 1.028 0.367 0.343 0.9762 0.0522 -0.2106 Baa -0.0015 -0.808 -0.288 -0.269 0.1718 0.3244 0.9302 15 H(1) Bbb -0.0011 -0.614 -0.219 -0.205 -0.3804 0.8928 -0.2411 Bcc 0.0027 1.421 0.507 0.474 0.9087 0.3124 -0.2768 Baa -0.5191 37.560 13.402 12.529 0.2045 0.5721 0.7943 16 O(17) Bbb -0.4640 33.572 11.979 11.198 0.9716 -0.0200 -0.2358 Bcc 0.9830 -71.132 -25.382 -23.727 -0.1190 0.8199 -0.5600 Baa -0.8350 60.423 21.560 20.155 0.6480 0.5104 0.5653 17 O(17) Bbb -0.8235 59.584 21.261 19.875 0.7344 -0.2224 -0.6412 Bcc 1.6585 -120.007 -42.822 -40.030 -0.2016 0.8307 -0.5189 Baa -0.0999 -53.301 -19.019 -17.779 0.8138 0.3152 -0.4883 18 H(1) Bbb -0.0801 -42.738 -15.250 -14.256 0.3258 0.4483 0.8324 Bcc 0.1800 96.039 34.269 32.035 -0.4813 0.8365 -0.2621 Baa -0.5141 37.203 13.275 12.410 0.2009 0.2066 0.9576 19 O(17) Bbb -0.4575 33.104 11.812 11.042 0.7166 0.6355 -0.2874 Bcc 0.9716 -70.307 -25.087 -23.452 -0.6679 0.7440 -0.0204 Baa -0.8277 59.889 21.370 19.977 0.5641 0.4882 0.6659 20 O(17) Bbb -0.8147 58.954 21.036 19.665 -0.5134 -0.4243 0.7459 Bcc 1.6424 -118.842 -42.406 -39.642 -0.6467 0.7626 -0.0113 --------------------------------------------------------------------------------- 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 ----2326.9939 -20.3533 -7.1734 -0.0008 0.0005 0.0006 Low frequencies --- 0.8187 61.5687 110.6274 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.8960470 19.7681436 6.5550799 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 -- -2326.9923 61.3225 110.5869 Red. masses -- 1.1281 4.6074 2.2422 Frc consts -- 3.5990 0.0102 0.0162 IR Inten -- 4378.8573 0.2319 0.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.26 0.05 -0.03 0.00 2 1 0.00 0.00 0.00 -0.18 -0.09 0.25 0.04 0.01 -0.01 3 1 -0.01 -0.01 0.00 -0.04 0.04 0.39 0.06 -0.06 0.01 4 1 0.01 0.01 0.00 0.01 0.08 0.29 0.08 -0.04 -0.04 5 6 0.02 0.00 0.00 0.04 0.06 0.05 0.03 -0.04 0.03 6 1 -0.01 0.00 0.00 0.18 0.18 0.05 0.05 -0.08 0.04 7 6 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.03 0.09 8 1 0.01 0.01 -0.01 0.11 -0.01 -0.02 -0.11 -0.02 0.12 9 6 0.00 0.00 0.00 -0.08 -0.02 -0.09 0.04 -0.02 0.17 10 1 0.00 0.00 0.00 -0.17 0.01 -0.06 0.02 -0.28 0.30 11 1 -0.01 0.01 0.01 -0.05 -0.04 -0.13 0.22 0.16 0.34 12 6 0.00 0.00 0.00 -0.10 -0.03 -0.17 -0.12 0.09 -0.15 13 1 0.00 0.00 0.00 0.04 -0.12 -0.19 -0.09 0.37 -0.30 14 1 0.00 0.00 0.00 -0.17 -0.01 -0.33 -0.08 0.10 -0.10 15 1 0.00 0.00 0.00 -0.17 0.03 -0.07 -0.31 -0.11 -0.32 16 8 -0.02 -0.02 -0.02 0.00 0.00 -0.13 0.02 0.00 0.00 17 8 0.00 0.05 0.02 0.17 -0.07 -0.20 0.03 0.04 -0.03 18 1 0.49 -0.83 0.27 0.11 -0.07 -0.01 0.02 0.03 -0.05 19 8 0.01 0.02 0.03 -0.02 0.09 0.11 -0.04 -0.05 -0.01 20 8 -0.03 0.01 -0.04 0.00 -0.05 0.17 0.01 0.01 -0.07 4 5 6 A A A Frequencies -- 193.1260 211.3942 251.8577 Red. masses -- 3.4275 1.0792 2.2581 Frc consts -- 0.0753 0.0284 0.0844 IR Inten -- 1.1890 0.0962 0.2063 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.01 -0.01 -0.01 0.00 -0.03 -0.05 0.14 2 1 0.02 -0.08 -0.04 -0.50 0.18 -0.13 -0.06 -0.26 0.16 3 1 0.16 -0.22 0.13 0.06 -0.21 0.54 -0.03 -0.06 0.17 4 1 0.30 -0.06 -0.07 0.41 -0.02 -0.33 0.00 0.07 0.29 5 6 0.04 -0.06 -0.04 -0.01 -0.01 -0.01 -0.03 0.02 -0.09 6 1 0.05 -0.05 -0.04 0.00 -0.03 -0.01 0.00 0.13 -0.09 7 6 -0.02 -0.08 -0.05 0.00 0.01 0.01 0.01 0.03 -0.09 8 1 0.02 -0.09 -0.06 -0.01 0.02 0.01 -0.02 0.10 -0.10 9 6 0.02 0.04 -0.10 0.00 0.01 0.01 0.09 -0.02 0.06 10 1 0.10 0.13 -0.18 -0.01 0.01 0.02 0.17 -0.21 0.10 11 1 0.09 0.00 -0.20 0.00 0.01 0.01 0.08 0.11 0.24 12 6 -0.06 0.24 0.09 0.02 -0.01 -0.02 0.10 -0.05 -0.03 13 1 -0.30 0.30 0.16 0.13 -0.12 -0.01 -0.07 0.27 -0.11 14 1 0.12 0.38 0.23 -0.06 -0.01 -0.15 0.21 -0.16 0.30 15 1 -0.08 0.20 0.05 -0.01 0.06 0.08 0.17 -0.28 -0.33 16 8 0.04 0.07 -0.07 -0.01 0.02 -0.01 -0.03 0.06 -0.08 17 8 0.01 0.01 0.00 -0.03 0.00 0.03 -0.11 -0.02 0.05 18 1 -0.06 -0.01 0.09 -0.01 0.01 0.01 -0.07 0.00 0.06 19 8 0.01 -0.07 0.03 0.02 -0.01 0.00 0.05 0.02 -0.02 20 8 -0.17 -0.06 0.12 0.02 0.01 -0.01 -0.05 0.01 0.03 7 8 9 A A A Frequencies -- 286.7128 291.1274 325.7503 Red. masses -- 1.4032 3.9825 3.7183 Frc consts -- 0.0680 0.1989 0.2325 IR Inten -- 0.2084 0.3615 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.22 -0.08 0.03 0.02 -0.05 0.05 2 1 -0.13 0.13 -0.05 0.49 -0.11 0.09 -0.01 -0.27 0.08 3 1 0.04 -0.07 0.15 0.20 -0.32 -0.20 0.02 0.05 0.09 4 1 0.17 0.02 -0.13 0.29 0.08 0.19 -0.03 0.04 0.21 5 6 0.00 0.03 0.02 -0.08 0.04 0.01 0.09 -0.01 -0.14 6 1 -0.03 0.03 0.01 -0.03 0.02 0.02 0.08 0.06 -0.15 7 6 0.00 0.01 -0.02 -0.10 0.07 0.06 0.02 -0.01 -0.09 8 1 0.05 -0.01 -0.03 -0.11 0.09 0.05 0.06 0.06 -0.12 9 6 -0.06 -0.02 -0.06 -0.13 0.10 0.00 -0.02 -0.13 0.02 10 1 -0.07 0.03 -0.08 -0.18 0.19 -0.01 0.05 -0.20 0.02 11 1 -0.10 -0.06 -0.09 -0.19 0.04 -0.06 0.02 -0.06 0.10 12 6 -0.06 -0.02 0.02 -0.05 -0.02 0.00 -0.16 0.05 0.08 13 1 -0.42 0.36 -0.01 0.04 -0.09 0.00 -0.09 -0.16 0.16 14 1 0.17 -0.09 0.51 -0.13 -0.12 -0.03 -0.15 0.31 -0.23 15 1 0.09 -0.29 -0.35 0.05 0.02 0.02 -0.37 0.22 0.36 16 8 0.01 -0.04 0.06 -0.11 0.16 -0.10 0.11 -0.04 -0.03 17 8 0.04 -0.02 0.01 -0.04 -0.12 0.05 -0.07 -0.07 0.14 18 1 0.04 -0.02 -0.03 0.13 -0.04 0.01 -0.05 -0.04 -0.01 19 8 -0.03 0.05 -0.01 0.03 -0.06 0.03 -0.10 0.20 -0.03 20 8 0.07 -0.01 -0.02 0.19 -0.05 -0.06 0.12 0.02 -0.05 10 11 12 A A A Frequencies -- 344.3661 363.1702 445.1146 Red. masses -- 4.2044 6.2116 3.3753 Frc consts -- 0.2938 0.4827 0.3940 IR Inten -- 1.8821 4.0020 0.5664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.12 -0.02 0.06 0.24 0.00 -0.05 -0.02 0.01 2 1 -0.27 0.11 -0.04 0.00 0.29 -0.02 -0.09 -0.05 0.01 3 1 -0.18 0.43 0.01 0.06 0.21 0.05 -0.05 0.18 0.00 4 1 -0.41 -0.05 -0.07 0.11 0.22 -0.06 -0.21 -0.12 0.00 5 6 0.08 0.00 0.00 0.04 0.21 -0.03 0.13 -0.09 0.04 6 1 0.20 -0.02 0.01 0.00 0.30 -0.04 0.28 -0.18 0.06 7 6 0.02 -0.08 0.04 -0.10 0.06 -0.12 -0.01 -0.03 0.16 8 1 0.08 -0.09 0.02 -0.27 -0.01 -0.03 -0.08 -0.12 0.21 9 6 -0.06 -0.12 -0.02 0.00 0.04 0.09 0.00 0.14 -0.04 10 1 -0.10 -0.06 -0.03 0.09 -0.16 0.13 -0.12 0.39 -0.10 11 1 -0.06 -0.15 -0.06 -0.02 0.16 0.27 0.02 -0.05 -0.31 12 6 -0.13 -0.04 0.04 0.02 -0.02 0.00 0.13 0.03 -0.08 13 1 -0.30 0.05 0.07 0.17 -0.09 -0.04 0.16 0.12 -0.14 14 1 0.00 0.06 0.16 -0.08 -0.07 -0.13 0.06 -0.19 0.07 15 1 -0.17 -0.09 -0.01 -0.01 0.02 0.06 0.30 -0.05 -0.23 16 8 0.08 0.23 -0.14 0.07 0.06 0.05 0.11 0.02 -0.10 17 8 -0.01 0.03 0.10 0.15 -0.12 0.15 -0.06 -0.07 0.10 18 1 0.08 0.09 0.08 0.04 -0.17 0.02 -0.08 -0.02 -0.02 19 8 0.13 -0.18 0.03 -0.09 -0.05 -0.17 -0.20 0.06 0.01 20 8 0.06 0.00 -0.03 -0.15 -0.33 -0.01 -0.02 -0.03 -0.05 13 14 15 A A A Frequencies -- 521.2529 535.8234 676.1109 Red. masses -- 3.6728 5.9457 10.0781 Frc consts -- 0.5880 1.0058 2.7143 IR Inten -- 6.1537 3.1265 1.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.15 -0.01 -0.15 -0.19 -0.06 -0.07 -0.16 -0.03 2 1 -0.21 -0.46 0.00 -0.22 -0.23 -0.06 0.00 0.01 -0.04 3 1 -0.07 -0.02 0.12 -0.15 -0.12 0.00 -0.08 -0.22 -0.12 4 1 -0.14 -0.06 0.18 -0.19 -0.21 -0.04 -0.07 -0.24 -0.14 5 6 0.01 -0.05 -0.18 -0.15 -0.08 -0.02 -0.07 -0.07 0.15 6 1 -0.06 -0.09 -0.18 -0.34 -0.09 -0.03 -0.05 -0.13 0.16 7 6 -0.08 0.13 -0.02 -0.08 -0.10 -0.09 0.07 0.05 0.02 8 1 -0.21 0.27 -0.02 0.00 -0.02 -0.14 0.05 -0.07 0.07 9 6 -0.15 0.17 0.07 0.10 -0.06 -0.06 -0.01 0.01 0.02 10 1 -0.22 0.21 0.08 0.27 -0.20 -0.07 -0.08 0.00 0.05 11 1 -0.24 0.13 0.05 0.17 0.04 0.05 -0.07 0.02 0.06 12 6 -0.06 -0.03 0.01 0.10 0.03 -0.03 -0.05 -0.03 0.02 13 1 0.04 -0.03 -0.03 0.10 0.00 -0.02 -0.08 -0.03 0.03 14 1 -0.18 -0.23 0.06 0.11 0.07 -0.06 -0.03 0.02 0.01 15 1 0.10 -0.03 -0.06 0.08 0.05 0.00 -0.09 -0.02 0.04 16 8 0.16 -0.06 0.06 -0.07 0.26 0.10 -0.05 0.11 -0.02 17 8 0.11 0.09 0.02 0.23 0.10 0.04 0.31 -0.39 0.16 18 1 0.02 0.03 0.03 0.24 0.08 -0.05 0.33 0.09 -0.09 19 8 0.09 -0.06 -0.01 -0.17 0.09 0.07 0.12 0.11 -0.20 20 8 -0.01 -0.01 0.02 0.14 -0.11 0.00 -0.27 0.35 -0.08 16 17 18 A A A Frequencies -- 702.9272 783.0437 835.8107 Red. masses -- 7.0487 1.3270 1.0641 Frc consts -- 2.0520 0.4794 0.4380 IR Inten -- 3.9683 1.4971 78.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.15 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 -0.02 -0.01 -0.03 -0.03 -0.16 0.00 0.00 -0.01 0.00 3 1 -0.05 -0.08 -0.06 0.01 -0.02 0.06 0.00 0.00 0.00 4 1 -0.12 -0.28 -0.12 0.06 0.15 0.13 0.00 0.01 0.01 5 6 0.06 -0.11 0.18 -0.03 0.04 -0.08 0.00 0.00 -0.01 6 1 0.08 -0.26 0.19 -0.11 -0.01 -0.08 0.03 0.03 -0.01 7 6 0.21 0.11 0.09 0.03 0.01 0.05 -0.01 -0.01 0.01 8 1 0.10 -0.10 0.20 -0.09 0.08 0.07 0.00 0.01 0.00 9 6 -0.01 0.02 0.06 0.06 -0.06 0.06 0.00 0.00 0.00 10 1 -0.25 0.24 0.07 -0.03 0.46 -0.13 0.00 -0.01 0.00 11 1 -0.16 -0.12 -0.07 -0.17 -0.42 -0.33 0.01 0.01 0.00 12 6 -0.09 -0.05 0.03 0.02 -0.01 0.02 0.00 0.00 0.00 13 1 -0.11 0.03 0.00 0.12 0.25 -0.16 -0.01 -0.01 0.01 14 1 -0.06 0.04 0.00 0.04 0.15 -0.14 0.00 -0.01 0.01 15 1 -0.23 -0.09 0.03 -0.36 -0.18 -0.05 0.02 0.01 0.00 16 8 -0.08 0.10 -0.01 -0.03 0.01 0.02 0.01 -0.01 0.00 17 8 -0.11 0.13 -0.05 0.02 -0.01 0.00 -0.04 0.00 0.01 18 1 -0.10 -0.10 -0.03 0.04 0.00 -0.01 0.73 0.24 -0.64 19 8 0.16 0.23 -0.27 -0.01 -0.02 0.00 0.01 0.01 0.01 20 8 -0.01 -0.29 0.06 -0.02 0.00 -0.01 -0.02 -0.02 0.02 19 20 21 A A A Frequencies -- 864.1660 884.6899 958.2979 Red. masses -- 1.6635 2.2362 1.6311 Frc consts -- 0.7319 1.0312 0.8825 IR Inten -- 6.9816 2.3620 6.7261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.12 0.04 -0.01 0.05 -0.04 0.03 2 1 0.12 0.37 0.02 -0.26 -0.16 -0.06 -0.08 0.12 -0.03 3 1 -0.05 -0.12 -0.19 0.12 0.62 0.26 0.04 0.27 0.01 4 1 -0.02 -0.21 -0.23 -0.24 -0.12 0.05 -0.19 -0.29 -0.14 5 6 -0.03 -0.02 0.08 0.15 -0.06 -0.04 0.05 -0.02 0.03 6 1 0.12 0.24 0.06 -0.09 -0.15 -0.05 0.08 0.03 0.03 7 6 -0.10 -0.07 -0.12 -0.06 -0.11 -0.06 -0.11 0.10 -0.02 8 1 -0.04 -0.04 -0.15 -0.04 -0.11 -0.06 -0.21 0.17 -0.01 9 6 0.00 0.03 0.05 -0.02 0.05 0.03 -0.04 -0.06 -0.01 10 1 0.27 0.22 -0.16 0.14 0.09 -0.06 -0.17 -0.07 0.04 11 1 -0.21 -0.11 -0.03 0.00 0.03 -0.02 -0.31 -0.07 0.11 12 6 -0.01 0.00 0.05 -0.03 0.01 0.03 0.12 -0.01 -0.05 13 1 0.30 0.23 -0.20 0.19 0.05 -0.09 -0.18 0.09 0.04 14 1 -0.20 -0.12 -0.14 -0.23 -0.24 0.01 0.42 0.45 -0.10 15 1 -0.21 -0.19 -0.11 0.05 -0.07 -0.09 -0.19 0.05 0.12 16 8 0.07 -0.02 -0.04 -0.14 0.03 0.08 -0.01 -0.01 0.01 17 8 -0.02 0.02 0.01 0.00 -0.04 -0.04 -0.01 -0.01 -0.01 18 1 0.01 0.00 -0.01 0.03 0.01 0.02 0.02 -0.01 -0.01 19 8 0.03 0.02 -0.01 0.03 0.03 -0.02 0.01 -0.01 0.00 20 8 0.03 0.02 0.03 0.02 0.03 0.03 0.01 0.01 0.01 22 23 24 A A A Frequencies -- 989.1858 1037.4485 1064.1338 Red. masses -- 2.9980 1.4369 2.7613 Frc consts -- 1.7284 0.9112 1.8423 IR Inten -- 31.7890 6.2466 9.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.01 -0.08 0.05 0.07 0.06 0.03 2 1 -0.08 0.03 -0.03 0.03 0.27 0.00 -0.06 0.08 0.01 3 1 0.02 0.15 0.00 -0.04 0.00 -0.17 0.07 0.29 0.11 4 1 -0.15 -0.25 -0.12 -0.09 -0.32 -0.25 -0.09 -0.01 0.05 5 6 0.06 0.00 0.04 0.06 0.07 -0.07 -0.13 -0.11 0.03 6 1 0.01 0.08 0.03 0.07 0.46 -0.10 -0.18 -0.27 0.04 7 6 0.21 0.18 -0.10 0.02 0.00 0.01 -0.05 0.05 -0.01 8 1 0.52 0.18 -0.22 -0.24 0.20 0.03 -0.29 0.14 0.05 9 6 0.02 0.07 -0.03 0.08 0.00 0.03 0.20 0.13 -0.06 10 1 0.22 0.01 -0.08 -0.16 0.17 0.06 0.25 0.14 -0.09 11 1 -0.25 0.15 0.21 0.31 -0.10 -0.24 0.24 0.11 -0.11 12 6 -0.04 -0.04 0.06 -0.06 -0.02 -0.03 -0.11 -0.17 -0.01 13 1 0.09 0.13 -0.09 -0.15 -0.19 0.10 -0.39 -0.16 0.11 14 1 -0.14 -0.04 -0.09 -0.03 -0.09 0.12 0.07 0.08 0.02 15 1 -0.27 -0.18 -0.02 0.17 0.09 0.01 -0.31 -0.12 0.13 16 8 -0.03 0.02 0.02 -0.04 0.01 0.03 0.07 0.00 -0.03 17 8 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 18 1 0.03 0.02 -0.05 0.01 -0.01 0.02 0.05 -0.07 0.00 19 8 -0.11 -0.09 0.13 -0.01 -0.01 0.01 -0.03 0.00 -0.02 20 8 -0.05 -0.03 -0.09 0.00 0.01 0.00 0.02 0.02 0.03 25 26 27 A A A Frequencies -- 1096.3329 1118.5373 1144.0017 Red. masses -- 2.4752 4.8897 3.1182 Frc consts -- 1.7528 3.6044 2.4044 IR Inten -- 5.6225 69.4533 8.5117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.10 -0.04 0.04 0.02 0.05 -0.06 -0.06 2 1 -0.03 -0.39 -0.05 0.15 0.08 0.05 -0.23 -0.26 -0.09 3 1 -0.06 -0.31 0.00 -0.03 -0.15 -0.07 0.05 0.16 0.12 4 1 0.06 0.10 0.06 0.15 0.12 -0.01 -0.21 -0.13 0.05 5 6 0.16 0.16 0.04 0.11 -0.05 -0.03 -0.06 0.11 0.09 6 1 0.34 0.10 0.07 0.24 -0.12 -0.02 0.01 -0.01 0.12 7 6 -0.09 0.02 0.04 -0.15 -0.04 0.05 -0.13 0.12 0.08 8 1 -0.08 -0.32 0.15 0.07 0.29 -0.12 -0.08 0.19 0.04 9 6 0.06 0.07 -0.08 0.06 0.05 -0.04 0.05 -0.15 -0.06 10 1 0.35 -0.10 -0.14 0.18 0.00 -0.07 0.30 -0.11 -0.19 11 1 0.00 0.17 0.10 0.07 0.06 -0.03 0.29 -0.14 -0.17 12 6 -0.02 -0.09 0.03 -0.02 -0.07 0.00 -0.04 0.07 0.03 13 1 -0.09 0.05 -0.02 -0.11 -0.01 0.01 0.25 -0.03 -0.05 14 1 0.05 0.11 -0.10 0.07 0.09 -0.04 -0.24 -0.25 0.06 15 1 -0.28 -0.15 0.05 -0.14 -0.06 0.05 0.23 0.00 -0.15 16 8 -0.04 -0.01 0.02 -0.15 -0.09 -0.08 0.12 0.04 0.06 17 8 -0.01 0.00 0.00 0.11 0.07 0.12 -0.07 -0.07 -0.08 18 1 0.04 -0.02 0.03 -0.36 0.46 -0.13 -0.06 -0.08 0.03 19 8 -0.03 -0.04 -0.05 0.16 0.14 0.19 0.08 0.05 0.07 20 8 0.04 0.04 0.07 -0.11 -0.11 -0.20 -0.05 -0.04 -0.09 28 29 30 A A A Frequencies -- 1161.1107 1188.0337 1205.7099 Red. masses -- 4.5419 2.2442 2.2930 Frc consts -- 3.6078 1.8662 1.9640 IR Inten -- 6.4988 19.0988 3.6421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.02 0.09 -0.08 -0.07 0.02 -0.02 0.09 2 1 0.12 -0.07 0.03 -0.30 -0.23 -0.13 0.01 0.35 0.03 3 1 -0.06 -0.27 -0.03 0.08 0.31 0.15 -0.01 0.12 -0.17 4 1 0.16 0.20 0.05 -0.27 -0.18 0.04 -0.02 -0.21 -0.16 5 6 0.06 -0.02 -0.01 -0.12 0.16 0.05 -0.06 0.01 -0.17 6 1 -0.06 0.16 -0.03 -0.19 0.42 0.02 -0.12 0.09 -0.19 7 6 -0.01 -0.18 -0.06 0.04 -0.12 0.01 0.02 -0.04 0.18 8 1 0.08 -0.11 -0.11 0.22 -0.35 0.03 0.09 -0.17 0.20 9 6 -0.02 0.15 0.09 -0.02 0.07 0.05 -0.06 0.03 -0.13 10 1 -0.22 0.17 0.16 -0.15 0.07 0.11 0.09 -0.34 -0.03 11 1 -0.15 0.08 0.05 -0.02 0.04 0.02 0.13 0.28 0.12 12 6 0.03 -0.09 -0.06 0.02 -0.03 -0.02 0.04 -0.03 0.09 13 1 -0.34 -0.04 0.09 -0.13 0.00 0.03 0.17 0.27 -0.12 14 1 0.30 0.27 -0.02 0.13 0.10 0.00 -0.04 0.07 -0.19 15 1 -0.20 0.04 0.18 -0.09 0.02 0.08 -0.27 -0.22 -0.02 16 8 0.13 0.15 0.18 0.02 -0.06 -0.09 0.02 0.02 0.04 17 8 -0.11 -0.14 -0.17 0.02 0.03 0.05 -0.01 -0.02 -0.02 18 1 -0.03 -0.11 0.07 -0.09 0.06 -0.04 -0.01 -0.04 0.02 19 8 0.06 0.08 0.11 0.02 0.03 0.03 0.03 0.03 -0.03 20 8 -0.05 -0.03 -0.10 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1283.9724 1338.5757 1348.9669 Red. masses -- 1.3070 1.1938 1.3112 Frc consts -- 1.2695 1.2603 1.4058 IR Inten -- 0.4471 0.1586 2.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.00 0.00 0.02 0.01 0.01 -0.05 2 1 0.00 0.14 0.02 -0.03 0.00 0.01 0.02 -0.02 -0.04 3 1 -0.01 0.03 -0.11 -0.01 -0.02 -0.06 0.03 0.09 0.13 4 1 0.00 -0.11 -0.09 -0.02 -0.05 -0.04 0.02 0.15 0.14 5 6 -0.02 0.04 -0.07 -0.01 0.03 0.00 -0.03 -0.09 0.01 6 1 0.04 -0.27 -0.04 0.18 -0.31 0.04 0.29 0.56 -0.02 7 6 -0.03 0.03 0.04 -0.05 0.02 -0.03 0.00 -0.02 0.08 8 1 0.36 -0.35 0.03 0.48 0.04 -0.24 0.23 0.46 -0.16 9 6 0.01 -0.01 0.07 -0.06 0.01 0.06 -0.06 0.00 0.02 10 1 0.50 0.15 -0.21 -0.12 0.06 0.06 0.40 0.02 -0.18 11 1 -0.31 -0.13 0.07 0.63 0.01 -0.30 0.04 0.02 0.00 12 6 -0.03 0.01 -0.09 0.03 -0.04 0.02 0.00 -0.02 -0.03 13 1 -0.15 -0.19 0.07 0.01 0.12 -0.05 -0.05 0.01 -0.01 14 1 0.09 0.00 0.13 0.09 0.11 -0.06 0.08 0.06 0.02 15 1 0.17 0.19 0.05 -0.07 -0.02 0.06 0.03 0.07 0.06 16 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.02 19 8 0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 1361.0626 1399.6466 1411.7965 Red. masses -- 1.2353 1.5037 1.4219 Frc consts -- 1.3482 1.7356 1.6698 IR Inten -- 6.2266 3.3613 2.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 0.02 2 1 -0.06 0.04 -0.04 0.00 -0.04 0.01 -0.17 0.00 -0.02 3 1 0.02 0.11 0.02 0.00 -0.02 -0.02 -0.01 -0.08 -0.15 4 1 -0.01 0.05 0.08 0.01 -0.01 -0.02 -0.08 -0.09 -0.02 5 6 -0.10 -0.02 -0.04 0.02 -0.01 -0.01 -0.02 0.12 0.01 6 1 0.90 -0.03 0.04 -0.13 0.13 -0.03 0.15 -0.49 0.08 7 6 0.01 0.00 -0.03 -0.11 -0.01 0.06 0.05 -0.12 0.03 8 1 -0.06 -0.20 0.06 0.63 0.15 -0.25 -0.13 0.67 -0.18 9 6 0.05 0.00 -0.02 0.14 0.01 -0.04 -0.01 0.03 -0.01 10 1 -0.23 -0.02 0.11 -0.45 -0.04 0.23 0.10 -0.10 -0.01 11 1 -0.13 -0.02 0.04 -0.34 -0.08 0.10 -0.23 -0.01 0.06 12 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.02 0.02 -0.01 13 1 0.02 0.00 0.00 0.08 -0.11 0.04 -0.12 -0.06 0.08 14 1 -0.06 -0.04 -0.01 -0.08 -0.08 0.05 -0.07 -0.10 -0.02 15 1 0.01 -0.03 -0.03 -0.02 -0.07 -0.10 -0.10 -0.03 -0.01 16 8 -0.02 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 19 8 0.00 0.01 0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1422.0541 1429.4063 1492.1755 Red. masses -- 1.2668 1.2849 1.0441 Frc consts -- 1.5093 1.5468 1.3698 IR Inten -- 6.1951 9.5544 8.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.03 -0.03 -0.08 -0.02 -0.01 0.02 -0.04 2 1 0.28 0.37 -0.02 0.14 0.26 -0.02 0.46 0.14 0.06 3 1 -0.04 0.47 0.20 -0.02 0.28 0.10 0.08 -0.27 0.62 4 1 0.29 0.24 0.20 0.16 0.15 0.15 -0.44 -0.21 0.00 5 6 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 0.02 -0.03 6 1 -0.06 -0.08 0.01 -0.04 -0.16 0.03 0.03 -0.09 -0.02 7 6 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.01 8 1 0.04 -0.02 -0.02 -0.04 0.12 -0.04 0.01 0.01 0.00 9 6 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 10 1 -0.01 -0.01 0.01 -0.05 -0.03 0.04 0.01 -0.08 0.03 11 1 0.05 -0.02 -0.04 -0.10 -0.01 0.03 -0.02 -0.03 -0.05 12 6 0.07 0.04 -0.02 -0.10 -0.06 0.02 0.00 0.00 -0.01 13 1 -0.23 -0.08 0.16 0.36 0.20 -0.29 0.09 -0.03 -0.03 14 1 -0.17 -0.29 0.01 0.24 0.37 0.03 0.05 -0.03 0.13 15 1 -0.30 -0.06 0.02 0.44 0.14 0.04 -0.10 0.01 0.05 16 8 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.8388 1507.6371 1512.8008 Red. masses -- 1.0475 1.0620 1.0634 Frc consts -- 1.3883 1.4223 1.4338 IR Inten -- 2.0271 4.9654 5.4224 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.01 0.01 2 1 -0.20 0.33 -0.10 -0.27 0.36 -0.12 -0.13 0.02 -0.03 3 1 0.02 -0.18 -0.03 0.02 -0.26 -0.07 -0.01 0.03 -0.14 4 1 -0.20 0.11 0.34 -0.25 0.13 0.40 0.07 0.06 0.05 5 6 0.02 0.00 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.01 6 1 -0.02 -0.03 -0.01 -0.07 0.04 -0.01 0.00 0.04 0.00 7 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.01 -0.01 8 1 0.01 -0.01 -0.01 0.02 -0.07 0.01 -0.04 -0.03 0.02 9 6 -0.01 -0.04 -0.01 0.01 0.04 0.02 -0.02 0.05 0.01 10 1 -0.07 0.37 -0.14 0.08 -0.32 0.13 0.10 -0.36 0.12 11 1 0.14 0.24 0.29 -0.10 -0.23 -0.28 -0.03 -0.18 -0.31 12 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.02 13 1 0.14 -0.33 0.11 -0.22 0.18 0.02 0.40 -0.32 -0.02 14 1 0.12 0.16 0.03 -0.14 -0.02 -0.23 0.26 0.03 0.45 15 1 -0.07 -0.23 -0.25 0.17 0.06 0.02 -0.34 -0.09 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1521.7392 1732.4249 3048.4525 Red. masses -- 1.0571 1.0352 1.0376 Frc consts -- 1.4423 1.8305 5.6813 IR Inten -- 11.9050 67.9642 17.5126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.17 -0.11 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 3 1 0.00 0.12 0.11 0.00 0.00 0.00 -0.03 0.00 0.00 4 1 0.08 -0.05 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 9 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.12 -0.17 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.04 11 1 -0.03 -0.12 -0.17 0.00 0.00 0.00 0.01 -0.03 0.02 12 6 -0.01 0.02 0.04 0.00 0.00 0.00 -0.04 -0.04 0.00 13 1 -0.10 -0.31 0.22 0.00 0.00 0.00 0.24 0.28 0.58 14 1 0.00 0.33 -0.37 0.00 0.00 0.00 0.32 -0.24 -0.18 15 1 0.22 -0.35 -0.49 0.00 0.00 0.00 -0.15 0.42 -0.37 16 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.46 0.51 0.73 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.8516 3068.8217 3071.7050 Red. masses -- 1.0364 1.0625 1.0827 Frc consts -- 5.7282 5.8955 6.0191 IR Inten -- 9.9612 5.5149 12.4825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.15 0.08 0.65 0.01 -0.01 -0.04 -0.01 0.01 0.05 3 1 0.52 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 4 1 -0.21 0.38 -0.28 0.01 -0.02 0.01 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 6 1 0.00 0.00 -0.03 -0.01 0.01 0.10 0.03 -0.03 -0.32 7 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.02 -0.02 -0.07 8 1 -0.02 -0.02 -0.06 -0.10 -0.09 -0.28 0.28 0.26 0.77 9 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.03 0.01 10 1 0.01 0.01 0.02 0.24 0.23 0.56 0.03 0.03 0.09 11 1 -0.01 0.02 -0.01 -0.20 0.52 -0.38 -0.10 0.28 -0.20 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.03 0.00 0.00 0.01 0.01 0.02 0.03 14 1 0.02 -0.01 -0.01 0.08 -0.06 -0.04 0.03 -0.02 -0.02 15 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 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 -- 3087.0197 3105.6099 3127.1630 Red. masses -- 1.0865 1.1019 1.1034 Frc consts -- 6.1004 6.2614 6.3574 IR Inten -- 10.4827 0.4801 31.4434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.02 -0.01 -0.07 0.00 0.00 0.02 0.01 -0.01 -0.05 3 1 0.08 0.00 -0.01 -0.01 0.00 0.00 0.05 0.00 0.00 4 1 -0.05 0.08 -0.06 -0.01 0.02 -0.02 -0.01 0.02 -0.01 5 6 0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.08 0.91 0.00 0.00 0.05 0.00 0.00 0.03 7 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.10 0.09 0.29 0.05 0.05 0.15 0.04 0.04 0.11 9 6 0.01 0.00 0.01 -0.02 0.01 -0.05 -0.03 0.01 -0.06 10 1 -0.04 -0.03 -0.07 0.18 0.18 0.42 0.21 0.21 0.47 11 1 -0.03 0.08 -0.05 0.12 -0.32 0.22 0.13 -0.36 0.25 12 6 0.00 0.00 0.00 0.02 -0.01 0.06 -0.01 0.00 -0.06 13 1 0.01 0.01 0.02 -0.17 -0.21 -0.40 0.18 0.21 0.40 14 1 0.00 0.00 0.00 0.05 -0.04 -0.01 -0.14 0.10 0.06 15 1 0.00 -0.01 0.01 -0.14 0.41 -0.35 0.10 -0.32 0.26 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 0.01 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 -- 3133.2965 3142.0169 3153.6994 Red. masses -- 1.1008 1.1013 1.1031 Frc consts -- 6.3674 6.4057 6.4643 IR Inten -- 28.4477 14.3605 6.8153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.05 0.02 -0.08 -0.07 0.04 -0.04 2 1 0.02 -0.01 -0.08 -0.15 0.09 0.69 -0.04 0.02 0.10 3 1 0.10 0.00 -0.01 -0.56 -0.01 0.05 0.62 0.03 -0.08 4 1 0.00 0.00 0.00 0.16 -0.27 0.18 0.30 -0.57 0.40 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.01 0.02 0.15 0.00 0.00 0.04 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 0.01 0.01 0.03 0.01 0.01 0.02 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 0.01 11 1 0.04 -0.11 0.08 0.01 -0.03 0.02 0.00 0.01 0.00 12 6 -0.05 0.07 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 -0.07 -0.18 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.63 -0.46 -0.36 0.06 -0.05 -0.04 -0.03 0.02 0.02 15 1 0.09 -0.29 0.27 0.02 -0.07 0.06 -0.01 0.03 -0.03 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 868.841641274.248911834.40320 X 0.99992 0.00843 -0.00956 Y -0.00823 0.99976 0.02041 Z 0.00973 -0.02033 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09969 0.06797 0.04722 Rotational constants (GHZ): 2.07718 1.41632 0.98383 1 imaginary frequencies ignored. Zero-point vibrational energy 424159.2 (Joules/Mol) 101.37648 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.23 159.11 277.86 304.15 362.37 (Kelvin) 412.52 418.87 468.68 495.47 522.52 640.42 749.97 770.93 972.77 1011.35 1126.62 1202.54 1243.34 1272.87 1378.78 1423.22 1492.66 1531.05 1577.38 1609.32 1645.96 1670.58 1709.31 1734.75 1847.35 1925.91 1940.86 1958.26 2013.78 2031.26 2046.02 2056.59 2146.91 2157.93 2169.15 2176.58 2189.44 2492.57 4386.04 4406.75 4415.34 4419.49 4441.53 4468.27 4499.28 4508.11 4520.66 4537.46 Zero-point correction= 0.161554 (Hartree/Particle) Thermal correction to Energy= 0.171022 Thermal correction to Enthalpy= 0.171966 Thermal correction to Gibbs Free Energy= 0.126599 Sum of electronic and zero-point Energies= -497.670853 Sum of electronic and thermal Energies= -497.661385 Sum of electronic and thermal Enthalpies= -497.660441 Sum of electronic and thermal Free Energies= -497.705808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.318 35.481 95.483 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.098 Vibrational 105.540 29.519 24.394 Vibration 1 0.597 1.973 4.414 Vibration 2 0.606 1.941 3.259 Vibration 3 0.635 1.849 2.198 Vibration 4 0.643 1.823 2.032 Vibration 5 0.664 1.760 1.718 Vibration 6 0.684 1.698 1.493 Vibration 7 0.687 1.690 1.467 Vibration 8 0.710 1.624 1.281 Vibration 9 0.723 1.587 1.192 Vibration 10 0.737 1.548 1.109 Vibration 11 0.804 1.372 0.811 Vibration 12 0.876 1.203 0.607 Vibration 13 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.587091D-58 -58.231294 -134.082510 Total V=0 0.119700D+17 16.078092 37.021176 Vib (Bot) 0.932634D-72 -72.030289 -165.855869 Vib (Bot) 1 0.336696D+01 0.527238 1.214011 Vib (Bot) 2 0.185181D+01 0.267597 0.616164 Vib (Bot) 3 0.103513D+01 0.014996 0.034530 Vib (Bot) 4 0.939028D+00 -0.027322 -0.062910 Vib (Bot) 5 0.774244D+00 -0.111122 -0.255868 Vib (Bot) 6 0.668176D+00 -0.175109 -0.403204 Vib (Bot) 7 0.656467D+00 -0.182787 -0.420882 Vib (Bot) 8 0.575079D+00 -0.240272 -0.553247 Vib (Bot) 9 0.537714D+00 -0.269449 -0.620429 Vib (Bot) 10 0.503628D+00 -0.297890 -0.685918 Vib (Bot) 11 0.386789D+00 -0.412526 -0.949877 Vib (Bot) 12 0.309309D+00 -0.509607 -1.173414 Vib (Bot) 13 0.296852D+00 -0.527461 -1.214523 Vib (V=0) 0.190151D+03 2.279098 5.247817 Vib (V=0) 1 0.390389D+01 0.591497 1.361973 Vib (V=0) 2 0.241813D+01 0.383479 0.882993 Vib (V=0) 3 0.164957D+01 0.217370 0.500512 Vib (V=0) 4 0.156385D+01 0.194195 0.447150 Vib (V=0) 5 0.142166D+01 0.152795 0.351824 Vib (V=0) 6 0.133454D+01 0.125332 0.288587 Vib (V=0) 7 0.132520D+01 0.122280 0.281561 Vib (V=0) 8 0.126205D+01 0.101076 0.232735 Vib (V=0) 9 0.123426D+01 0.091406 0.210471 Vib (V=0) 10 0.120968D+01 0.082669 0.190353 Vib (V=0) 11 0.113214D+01 0.053902 0.124113 Vib (V=0) 12 0.108794D+01 0.036605 0.084285 Vib (V=0) 13 0.108148D+01 0.034019 0.078332 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.510142D+06 5.707691 13.142445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001448 -0.000000942 0.000002489 2 1 0.000001568 -0.000001706 0.000003173 3 1 0.000000768 -0.000001164 0.000002554 4 1 0.000001523 0.000000629 0.000004135 5 6 0.000002630 0.000000962 0.000001207 6 1 -0.000000299 0.000001968 0.000001039 7 6 0.000000678 -0.000000773 -0.000000671 8 1 0.000000450 -0.000002663 -0.000000253 9 6 -0.000001010 0.000000102 -0.000002399 10 1 -0.000001396 0.000001084 -0.000002355 11 1 -0.000000595 -0.000001350 -0.000003513 12 6 -0.000000125 -0.000000485 -0.000001222 13 1 0.000000036 -0.000001759 -0.000000816 14 1 -0.000000660 -0.000000328 -0.000002121 15 1 -0.000001515 0.000001429 0.000000194 16 8 0.000000621 0.000002413 0.000003747 17 8 -0.000001456 0.000001876 -0.000001246 18 1 -0.000001334 0.000000805 0.000000414 19 8 0.000000640 -0.000000154 0.000000087 20 8 -0.000001971 0.000000056 -0.000004446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004446 RMS 0.000001709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004218 RMS 0.000000865 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13917 0.00155 0.00212 0.00225 0.00295 Eigenvalues --- 0.00517 0.02433 0.03460 0.03588 0.03900 Eigenvalues --- 0.03930 0.04378 0.04435 0.04506 0.04631 Eigenvalues --- 0.04669 0.05279 0.05892 0.06734 0.07133 Eigenvalues --- 0.07345 0.08950 0.10869 0.11508 0.12217 Eigenvalues --- 0.12590 0.13465 0.14429 0.14824 0.16163 Eigenvalues --- 0.16964 0.18433 0.21399 0.21711 0.23954 Eigenvalues --- 0.25632 0.25959 0.27733 0.27825 0.29939 Eigenvalues --- 0.30354 0.31760 0.33121 0.33572 0.33734 Eigenvalues --- 0.34023 0.34078 0.34189 0.34364 0.34479 Eigenvalues --- 0.34825 0.35007 0.35574 0.45810 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.66010 0.65877 0.22258 -0.21995 -0.06863 R10 D46 D43 A35 D44 1 0.06728 0.06006 0.05927 0.04402 -0.03601 Angle between quadratic step and forces= 79.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.85782 0.00000 0.00000 0.00000 0.00000 2.85782 R5 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R6 2.91034 0.00000 0.00000 0.00000 0.00000 2.91034 R7 2.73322 0.00000 0.00000 0.00001 0.00001 2.73322 R8 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R9 2.86922 0.00000 0.00000 0.00000 0.00000 2.86922 R10 2.73117 0.00000 0.00000 0.00000 0.00000 2.73117 R11 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R12 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R13 2.88060 0.00000 0.00000 0.00000 0.00000 2.88060 R14 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R15 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R16 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R17 2.56163 0.00000 0.00000 0.00001 0.00001 2.56164 R18 2.22465 0.00000 0.00000 0.00000 0.00000 2.22465 R19 2.24121 0.00000 0.00000 0.00001 0.00001 2.24122 R20 2.56489 0.00000 0.00000 0.00000 0.00000 2.56490 A1 1.88921 0.00000 0.00000 0.00000 0.00000 1.88921 A2 1.89836 0.00000 0.00000 0.00000 0.00000 1.89836 A3 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A4 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A5 1.92629 0.00000 0.00000 0.00000 0.00000 1.92630 A6 1.92910 0.00000 0.00000 0.00000 0.00000 1.92910 A7 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A8 1.97530 0.00000 0.00000 0.00000 0.00000 1.97530 A9 1.85543 0.00000 0.00000 0.00000 0.00000 1.85543 A10 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A11 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A12 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A13 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A14 2.01265 0.00000 0.00000 -0.00001 -0.00001 2.01264 A15 1.90528 0.00000 0.00000 0.00000 0.00000 1.90529 A16 1.92517 0.00000 0.00000 0.00000 0.00000 1.92517 A17 1.76634 0.00000 0.00000 0.00000 0.00000 1.76633 A18 1.93875 0.00000 0.00000 0.00000 0.00000 1.93875 A19 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A20 1.87717 0.00000 0.00000 0.00001 0.00001 1.87718 A21 1.98257 0.00000 0.00000 -0.00001 -0.00001 1.98257 A22 1.86588 0.00000 0.00000 0.00000 0.00000 1.86588 A23 1.92367 0.00000 0.00000 0.00000 0.00000 1.92367 A24 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A25 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A26 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A27 1.95309 0.00000 0.00000 -0.00001 -0.00001 1.95308 A28 1.87984 0.00000 0.00000 0.00000 0.00000 1.87984 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.87269 0.00000 0.00000 0.00001 0.00001 1.87270 A31 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A32 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A33 2.81127 0.00000 0.00000 0.00000 0.00000 2.81127 A34 1.94373 0.00000 0.00000 0.00000 0.00000 1.94373 A35 1.80172 0.00000 0.00000 0.00000 0.00000 1.80172 D1 3.00029 0.00000 0.00000 -0.00005 -0.00005 3.00024 D2 -1.08439 0.00000 0.00000 -0.00004 -0.00004 -1.08443 D3 0.97820 0.00000 0.00000 -0.00005 -0.00005 0.97815 D4 -1.19851 0.00000 0.00000 -0.00005 -0.00005 -1.19856 D5 0.99999 0.00000 0.00000 -0.00004 -0.00004 0.99995 D6 3.06258 0.00000 0.00000 -0.00005 -0.00005 3.06254 D7 0.90276 0.00000 0.00000 -0.00005 -0.00005 0.90271 D8 3.10127 0.00000 0.00000 -0.00004 -0.00004 3.10123 D9 -1.11933 0.00000 0.00000 -0.00004 -0.00004 -1.11937 D10 0.43857 0.00000 0.00000 0.00005 0.00005 0.43861 D11 -1.73487 0.00000 0.00000 0.00005 0.00005 -1.73482 D12 2.35181 0.00000 0.00000 0.00005 0.00005 2.35186 D13 2.64024 0.00000 0.00000 0.00005 0.00005 2.64029 D14 0.46681 0.00000 0.00000 0.00005 0.00005 0.46686 D15 -1.72970 0.00000 0.00000 0.00005 0.00005 -1.72965 D16 -1.60856 0.00000 0.00000 0.00005 0.00005 -1.60851 D17 2.50119 0.00000 0.00000 0.00005 0.00005 2.50124 D18 0.30469 0.00000 0.00000 0.00005 0.00005 0.30473 D19 2.60259 0.00000 0.00000 -0.00003 -0.00003 2.60256 D20 0.52600 0.00000 0.00000 -0.00003 -0.00003 0.52597 D21 -1.55730 0.00000 0.00000 -0.00002 -0.00002 -1.55732 D22 -1.08174 0.00000 0.00000 -0.00005 -0.00005 -1.08179 D23 -3.09361 0.00000 0.00000 -0.00005 -0.00005 -3.09366 D24 1.06309 0.00000 0.00000 -0.00005 -0.00005 1.06303 D25 3.04155 0.00000 0.00000 -0.00005 -0.00005 3.04150 D26 1.02968 0.00000 0.00000 -0.00005 -0.00005 1.02963 D27 -1.09681 0.00000 0.00000 -0.00005 -0.00005 -1.09686 D28 1.09748 0.00000 0.00000 -0.00005 -0.00005 1.09743 D29 -0.91439 0.00000 0.00000 -0.00005 -0.00005 -0.91444 D30 -3.04088 0.00000 0.00000 -0.00005 -0.00005 -3.04093 D31 1.16177 0.00000 0.00000 -0.00004 -0.00004 1.16173 D32 -3.12040 0.00000 0.00000 -0.00004 -0.00004 -3.12044 D33 -1.07670 0.00000 0.00000 -0.00003 -0.00003 -1.07673 D34 0.96445 0.00000 0.00000 0.00000 0.00000 0.96445 D35 3.05180 0.00000 0.00000 0.00000 0.00000 3.05180 D36 -1.14881 0.00000 0.00000 0.00001 0.00001 -1.14880 D37 3.09202 0.00000 0.00000 -0.00001 -0.00001 3.09201 D38 -1.10382 0.00000 0.00000 -0.00001 -0.00001 -1.10383 D39 0.97876 0.00000 0.00000 0.00000 0.00000 0.97876 D40 -1.13921 0.00000 0.00000 0.00000 0.00000 -1.13921 D41 0.94814 0.00000 0.00000 0.00000 0.00000 0.94814 D42 3.03072 0.00000 0.00000 0.00001 0.00001 3.03073 D43 1.09653 0.00000 0.00000 0.00000 0.00000 1.09654 D44 0.01134 0.00000 0.00000 -0.00014 -0.00014 0.01120 D45 0.16159 0.00000 0.00000 0.00016 0.00016 0.16175 D46 -1.27804 0.00000 0.00000 -0.00003 -0.00003 -1.27806 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.620813D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5401 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4464 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0924 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5183 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4453 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5243 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3556 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1772 -DE/DX = 0.0 ! ! R19 R(18,20) 1.186 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3573 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7682 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0829 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7917 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3685 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5295 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3897 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.1763 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.3081 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.0496 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.6987 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.8255 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8238 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.3164 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.1646 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.304 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.2036 -DE/DX = 0.0 ! ! A18 A(9,7,19) 111.0821 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4282 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5538 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5931 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9068 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2179 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8898 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.5313 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.2325 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.9036 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7071 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9774 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.2974 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.4427 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.9465 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.0738 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.3675 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.2312 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 171.9039 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.1309 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.0467 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.6698 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.2954 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.473 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.7243 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.6896 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.1328 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 25.128 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -99.4006 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 134.7488 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 151.2746 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 26.746 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -99.1046 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -92.1636 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 143.3078 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 17.4572 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 149.1172 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 30.1376 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -89.2268 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.9792 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -177.2507 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 60.9104 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 174.268 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 58.9965 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -62.8424 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 62.881 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -52.3905 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -174.2293 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 66.5646 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -178.786 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -61.6904 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 55.2589 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 174.8553 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -65.8218 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.1594 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -63.2442 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 56.0787 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.2718 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 54.3246 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 173.6475 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 62.8266 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 0.6496 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 9.2585 -DE/DX = 0.0 ! ! 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 2 days 20 hours 39 minutes 12.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 00:18:50 2017.