Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343681/Gau-15346.inp" -scrdir="/scratch/7343681/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 15353. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts094.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.62917 -0.80556 1.50604 1 -1.01249 -1.17432 2.33336 1 -2.57899 -0.45286 1.92251 1 -1.8253 -1.62708 0.81416 6 -0.91843 0.34324 0.80962 1 -0.69405 1.15812 1.51209 6 0.43247 0.02723 0.09749 1 0.11953 1.04382 -0.74927 6 1.72156 0.25951 0.85978 1 1.81445 -0.50719 1.64541 1 1.62131 1.22281 1.37407 6 2.98497 0.25998 -0.01392 1 2.92455 1.0315 -0.79036 1 3.86705 0.46826 0.60133 1 3.13196 -0.70601 -0.50553 8 -1.7622 0.85165 -0.23239 8 -0.91134 1.70983 -1.00431 1 -0.85391 -0.58469 -1.80757 8 0.5414 -1.15696 -0.59539 8 -0.62567 -1.45186 -1.40593 Add virtual bond connecting atoms C7 and H8 Dist= 2.57D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.37D+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) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5198 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5595 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.434 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3596 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3763 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2535 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1017 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5361 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.434 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9825 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4512 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0157 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0452 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7035 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1124 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6531 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2464 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2865 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.4635 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.0138 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.3834 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.7669 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.4624 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.1866 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.4304 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.2166 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.2319 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.3666 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.5283 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 135.5041 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.8895 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.0244 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.4285 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5356 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.6625 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9795 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.9612 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.0531 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.4627 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.9611 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0968 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1879 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.7267 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.4667 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 113.1023 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.6371 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.5757 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.9825 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -177.5399 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.8963 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -177.5456 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.068 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.3144 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -56.7562 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 61.7214 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.9035 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -94.6742 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 39.799 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -84.5311 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 29.8912 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 164.3643 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 30.0232 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.4455 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -81.0813 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -167.7859 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 70.7052 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -41.4414 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -13.5963 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -132.9787 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 105.1354 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 71.3761 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -43.4186 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -165.5294 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 170.0083 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 55.2136 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -66.8972 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -67.0829 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 178.1224 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 56.0116 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 43.7023 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -53.1137 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -177.7368 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -9.8266 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.5816 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.0123 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.9515 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.7421 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.3114 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.7249 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.9024 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.5283 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.5645 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 30.0632 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 41.9813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629171 -0.805556 1.506039 2 1 0 -1.012490 -1.174320 2.333357 3 1 0 -2.578989 -0.452862 1.922505 4 1 0 -1.825300 -1.627084 0.814164 5 6 0 -0.918427 0.343235 0.809615 6 1 0 -0.694052 1.158118 1.512092 7 6 0 0.432469 0.027227 0.097491 8 1 0 0.119526 1.043820 -0.749267 9 6 0 1.721562 0.259513 0.859777 10 1 0 1.814451 -0.507194 1.645413 11 1 0 1.621312 1.222806 1.374068 12 6 0 2.984968 0.259981 -0.013924 13 1 0 2.924546 1.031500 -0.790363 14 1 0 3.867049 0.468261 0.601330 15 1 0 3.131959 -0.706014 -0.505529 16 8 0 -1.762202 0.851646 -0.232392 17 8 0 -0.911340 1.709830 -1.004311 18 1 0 -0.853907 -0.584692 -1.807567 19 8 0 0.541400 -1.156958 -0.595393 20 8 0 -0.625673 -1.451860 -1.405927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095782 0.000000 3 H 1.095441 1.772913 0.000000 4 H 1.091818 1.781461 1.781927 0.000000 5 C 1.519830 2.152582 2.151688 2.169008 0.000000 6 H 2.174971 2.493220 2.513301 3.086126 1.099023 7 C 2.632089 2.920739 3.553877 2.889271 1.559456 8 H 3.400667 3.962849 4.081716 3.655187 1.999570 9 C 3.574834 3.420871 4.486826 4.017656 2.641792 10 H 3.459332 2.984949 4.402505 3.897809 2.981679 11 H 3.833707 3.688274 4.555346 4.507161 2.746366 12 C 4.973523 4.852486 5.934267 5.233108 3.990193 13 H 5.420754 5.488490 6.312835 5.674823 4.219251 14 H 5.713978 5.432117 6.644199 6.069482 4.791638 15 H 5.169591 5.045299 6.210826 5.211946 4.385904 16 O 2.405443 3.354053 2.648106 2.691350 1.433951 17 O 3.625508 4.412321 4.003067 3.908602 2.271114 18 H 3.410249 4.185697 4.111779 2.983900 2.777562 19 O 3.041526 3.315487 4.070920 2.794484 2.521056 20 O 3.147104 3.769470 3.986465 2.529548 2.866478 6 7 8 9 10 6 H 0.000000 7 C 2.132853 0.000000 8 H 2.405975 1.359556 0.000000 9 C 2.658608 1.515519 2.402224 0.000000 10 H 3.013905 2.142789 3.318570 1.101677 0.000000 11 H 2.320376 2.114806 2.606904 1.096576 1.761769 12 C 4.082960 2.565509 3.060374 1.536082 2.170730 13 H 4.290872 2.829717 2.805348 2.183139 3.087539 14 H 4.702024 3.499243 4.024837 2.171056 2.500956 15 H 4.710005 2.861559 3.492289 2.187584 2.530199 16 O 2.068355 2.367503 1.960865 3.698657 4.262047 17 O 2.585321 2.418872 1.253516 3.537007 4.400701 18 H 3.752742 2.378751 2.172469 3.802689 4.364540 19 O 3.365622 1.376317 2.246125 2.348764 2.657831 20 O 3.915545 2.359582 2.686065 3.683982 4.019611 11 12 13 14 15 11 H 0.000000 12 C 2.170970 0.000000 13 H 2.533728 1.096244 0.000000 14 H 2.491946 1.095438 1.772670 0.000000 15 H 3.087926 1.093814 1.772881 1.773250 0.000000 16 O 3.763860 4.788885 4.723271 5.703555 5.143318 17 O 3.508305 4.273657 3.901272 5.191587 4.736386 18 H 4.417755 4.320601 4.233614 5.403603 4.194896 19 O 3.272348 2.883894 3.241411 3.890170 2.631050 20 O 4.464432 4.231406 4.376077 5.282092 3.935327 16 17 18 19 20 16 O 0.000000 17 O 1.433982 0.000000 18 H 2.317163 2.431738 0.000000 19 O 3.077798 3.239775 1.934874 0.000000 20 O 2.824008 3.199873 0.982540 1.451204 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629171 -0.805556 1.506039 2 1 0 -1.012490 -1.174320 2.333357 3 1 0 -2.578989 -0.452862 1.922505 4 1 0 -1.825300 -1.627084 0.814164 5 6 0 -0.918427 0.343235 0.809615 6 1 0 -0.694052 1.158118 1.512092 7 6 0 0.432469 0.027227 0.097491 8 1 0 0.119526 1.043820 -0.749267 9 6 0 1.721562 0.259513 0.859777 10 1 0 1.814451 -0.507194 1.645413 11 1 0 1.621312 1.222806 1.374068 12 6 0 2.984968 0.259981 -0.013924 13 1 0 2.924546 1.031500 -0.790363 14 1 0 3.867049 0.468261 0.601330 15 1 0 3.131959 -0.706014 -0.505529 16 8 0 -1.762202 0.851646 -0.232392 17 8 0 -0.911340 1.709830 -1.004311 18 1 0 -0.853907 -0.584692 -1.807567 19 8 0 0.541400 -1.156958 -0.595393 20 8 0 -0.625673 -1.451860 -1.405927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9865546 1.1693371 1.1290826 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 513.5002410668 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 = 513.4882902637 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.53D-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) = -497.810600365 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.95434044D+02 **** Warning!!: The largest beta MO coefficient is 0.10337436D+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= 2.20D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-02 2.21D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.87D-04 3.93D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-05 4.33D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-07 5.68D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-09 4.77D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-11 4.31D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-13 3.63D-08. 12 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.75D-15 4.96D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.37D-15 5.51D-09. 6 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-15 2.94D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 6.73D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-15 2.06D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.25D-15 2.71D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-15 2.77D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-15 2.62D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 9.40D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 497 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 -- -19.36328 -19.33225 -19.32010 -19.31003 -10.38555 Alpha occ. eigenvalues -- -10.37085 -10.31930 -10.29569 -10.29407 -1.26454 Alpha occ. eigenvalues -- -1.22797 -1.05827 -0.99003 -0.90730 -0.86223 Alpha occ. eigenvalues -- -0.80354 -0.73508 -0.71031 -0.63628 -0.62318 Alpha occ. eigenvalues -- -0.60271 -0.58079 -0.55468 -0.53975 -0.53020 Alpha occ. eigenvalues -- -0.50511 -0.50136 -0.49222 -0.48843 -0.46841 Alpha occ. eigenvalues -- -0.45831 -0.44988 -0.43956 -0.42753 -0.39716 Alpha occ. eigenvalues -- -0.34767 -0.31251 Alpha virt. eigenvalues -- 0.02537 0.03329 0.03900 0.04080 0.05237 Alpha virt. eigenvalues -- 0.05265 0.05581 0.06199 0.06602 0.07430 Alpha virt. eigenvalues -- 0.07900 0.08084 0.09605 0.10152 0.10651 Alpha virt. eigenvalues -- 0.11186 0.11555 0.11861 0.12556 0.12606 Alpha virt. eigenvalues -- 0.13177 0.13495 0.13819 0.14438 0.14864 Alpha virt. eigenvalues -- 0.15335 0.15511 0.16501 0.16867 0.17145 Alpha virt. eigenvalues -- 0.18409 0.19260 0.19643 0.19791 0.20437 Alpha virt. eigenvalues -- 0.20981 0.21477 0.22258 0.22780 0.22907 Alpha virt. eigenvalues -- 0.23380 0.23630 0.23958 0.24209 0.25103 Alpha virt. eigenvalues -- 0.25705 0.26110 0.26473 0.27072 0.27709 Alpha virt. eigenvalues -- 0.27975 0.28657 0.29002 0.29299 0.29984 Alpha virt. eigenvalues -- 0.30186 0.30902 0.32573 0.33083 0.33332 Alpha virt. eigenvalues -- 0.33800 0.34078 0.34177 0.34347 0.35157 Alpha virt. eigenvalues -- 0.36053 0.36850 0.37456 0.37573 0.38020 Alpha virt. eigenvalues -- 0.38352 0.38670 0.38859 0.39200 0.39236 Alpha virt. eigenvalues -- 0.39878 0.40772 0.41547 0.41627 0.42175 Alpha virt. eigenvalues -- 0.42701 0.42898 0.43677 0.44428 0.44674 Alpha virt. eigenvalues -- 0.45142 0.45369 0.45946 0.46707 0.47363 Alpha virt. eigenvalues -- 0.47558 0.48298 0.48751 0.48797 0.49548 Alpha virt. eigenvalues -- 0.50015 0.50597 0.51399 0.52200 0.52515 Alpha virt. eigenvalues -- 0.53064 0.53422 0.54222 0.54529 0.54918 Alpha virt. eigenvalues -- 0.55377 0.55953 0.56270 0.56700 0.57851 Alpha virt. eigenvalues -- 0.58472 0.58868 0.59775 0.59927 0.60806 Alpha virt. eigenvalues -- 0.61132 0.61930 0.62650 0.63303 0.64567 Alpha virt. eigenvalues -- 0.65758 0.66232 0.66935 0.67913 0.69393 Alpha virt. eigenvalues -- 0.70140 0.70893 0.71278 0.71933 0.73202 Alpha virt. eigenvalues -- 0.73832 0.74632 0.75362 0.76004 0.76333 Alpha virt. eigenvalues -- 0.76651 0.77794 0.78566 0.79162 0.79499 Alpha virt. eigenvalues -- 0.80298 0.80639 0.81501 0.82299 0.83085 Alpha virt. eigenvalues -- 0.83672 0.83874 0.84599 0.85392 0.86480 Alpha virt. eigenvalues -- 0.86806 0.87166 0.87689 0.88277 0.89338 Alpha virt. eigenvalues -- 0.89806 0.90477 0.91339 0.92042 0.92274 Alpha virt. eigenvalues -- 0.93429 0.93822 0.93973 0.94444 0.95083 Alpha virt. eigenvalues -- 0.95698 0.96188 0.96515 0.97731 0.98169 Alpha virt. eigenvalues -- 0.98682 1.00247 1.00643 1.00831 1.01191 Alpha virt. eigenvalues -- 1.01977 1.02650 1.03347 1.04434 1.04608 Alpha virt. eigenvalues -- 1.05408 1.05802 1.06464 1.07032 1.07708 Alpha virt. eigenvalues -- 1.08946 1.09105 1.09939 1.10298 1.11693 Alpha virt. eigenvalues -- 1.12352 1.13159 1.13474 1.13910 1.14742 Alpha virt. eigenvalues -- 1.15551 1.15983 1.16890 1.17719 1.18175 Alpha virt. eigenvalues -- 1.18997 1.20255 1.20893 1.21300 1.22150 Alpha virt. eigenvalues -- 1.23122 1.24393 1.24919 1.25154 1.26158 Alpha virt. eigenvalues -- 1.26611 1.27440 1.27793 1.28072 1.28600 Alpha virt. eigenvalues -- 1.30013 1.30934 1.31497 1.32803 1.34033 Alpha virt. eigenvalues -- 1.35062 1.35752 1.36156 1.36293 1.37298 Alpha virt. eigenvalues -- 1.39279 1.39831 1.40531 1.41116 1.42254 Alpha virt. eigenvalues -- 1.43179 1.44499 1.45091 1.45475 1.46826 Alpha virt. eigenvalues -- 1.47693 1.48699 1.48865 1.49280 1.50299 Alpha virt. eigenvalues -- 1.50832 1.51768 1.53188 1.53370 1.53982 Alpha virt. eigenvalues -- 1.54638 1.55858 1.56336 1.56861 1.57608 Alpha virt. eigenvalues -- 1.58165 1.58461 1.59461 1.60028 1.60619 Alpha virt. eigenvalues -- 1.60771 1.61947 1.62224 1.63535 1.64688 Alpha virt. eigenvalues -- 1.65202 1.65626 1.66409 1.66929 1.67409 Alpha virt. eigenvalues -- 1.68114 1.69336 1.69775 1.69955 1.70716 Alpha virt. eigenvalues -- 1.70927 1.72350 1.73516 1.73837 1.74397 Alpha virt. eigenvalues -- 1.75899 1.77118 1.77770 1.78623 1.80339 Alpha virt. eigenvalues -- 1.80842 1.81727 1.82155 1.83021 1.83729 Alpha virt. eigenvalues -- 1.84439 1.85115 1.86547 1.87723 1.89744 Alpha virt. eigenvalues -- 1.90441 1.90990 1.91675 1.92850 1.94334 Alpha virt. eigenvalues -- 1.96287 1.96852 1.97820 1.98845 2.00597 Alpha virt. eigenvalues -- 2.01502 2.02637 2.04223 2.05326 2.06373 Alpha virt. eigenvalues -- 2.07452 2.09118 2.09321 2.09768 2.10744 Alpha virt. eigenvalues -- 2.11441 2.11791 2.12650 2.13623 2.15275 Alpha virt. eigenvalues -- 2.16222 2.17155 2.17999 2.18769 2.19235 Alpha virt. eigenvalues -- 2.20548 2.22382 2.24188 2.25834 2.26072 Alpha virt. eigenvalues -- 2.28086 2.28369 2.29967 2.30810 2.31178 Alpha virt. eigenvalues -- 2.32125 2.33934 2.36126 2.38179 2.39154 Alpha virt. eigenvalues -- 2.40418 2.41695 2.42952 2.43417 2.44164 Alpha virt. eigenvalues -- 2.45928 2.46754 2.49606 2.51493 2.51815 Alpha virt. eigenvalues -- 2.54523 2.55722 2.58386 2.60387 2.61649 Alpha virt. eigenvalues -- 2.61996 2.64074 2.65062 2.66509 2.67481 Alpha virt. eigenvalues -- 2.68850 2.69619 2.70482 2.72932 2.74633 Alpha virt. eigenvalues -- 2.75288 2.78226 2.79743 2.81256 2.85690 Alpha virt. eigenvalues -- 2.86934 2.87620 2.88777 2.91002 2.92670 Alpha virt. eigenvalues -- 2.93659 2.96184 2.98513 2.99994 3.02561 Alpha virt. eigenvalues -- 3.02953 3.07673 3.09226 3.09681 3.10734 Alpha virt. eigenvalues -- 3.13588 3.15165 3.18095 3.18927 3.20993 Alpha virt. eigenvalues -- 3.21902 3.24191 3.24409 3.25030 3.27409 Alpha virt. eigenvalues -- 3.28737 3.30549 3.32040 3.33471 3.35168 Alpha virt. eigenvalues -- 3.35778 3.37200 3.37808 3.40591 3.40781 Alpha virt. eigenvalues -- 3.41954 3.43900 3.44572 3.45499 3.46772 Alpha virt. eigenvalues -- 3.48056 3.49670 3.50840 3.51238 3.53302 Alpha virt. eigenvalues -- 3.55308 3.55691 3.57301 3.58527 3.59178 Alpha virt. eigenvalues -- 3.60961 3.63019 3.63580 3.65507 3.65935 Alpha virt. eigenvalues -- 3.67624 3.68487 3.69115 3.72008 3.72452 Alpha virt. eigenvalues -- 3.73032 3.73679 3.74424 3.77693 3.77961 Alpha virt. eigenvalues -- 3.80141 3.80882 3.81284 3.82164 3.84459 Alpha virt. eigenvalues -- 3.85850 3.86934 3.90254 3.91239 3.91728 Alpha virt. eigenvalues -- 3.93045 3.93658 3.95485 3.96588 3.97987 Alpha virt. eigenvalues -- 4.00032 4.00387 4.01483 4.03284 4.04376 Alpha virt. eigenvalues -- 4.04800 4.05914 4.07898 4.08770 4.09169 Alpha virt. eigenvalues -- 4.11350 4.14072 4.15866 4.17819 4.19623 Alpha virt. eigenvalues -- 4.21624 4.21766 4.23146 4.25380 4.26364 Alpha virt. eigenvalues -- 4.27599 4.29020 4.30386 4.32538 4.35258 Alpha virt. eigenvalues -- 4.36477 4.37546 4.39175 4.39858 4.40087 Alpha virt. eigenvalues -- 4.42279 4.44335 4.44699 4.45671 4.48771 Alpha virt. eigenvalues -- 4.50069 4.50886 4.52489 4.53419 4.56112 Alpha virt. eigenvalues -- 4.57512 4.58691 4.59055 4.59984 4.61045 Alpha virt. eigenvalues -- 4.62555 4.63725 4.65102 4.66566 4.68349 Alpha virt. eigenvalues -- 4.69089 4.71296 4.72595 4.73904 4.76378 Alpha virt. eigenvalues -- 4.78074 4.79033 4.79528 4.82156 4.86287 Alpha virt. eigenvalues -- 4.86860 4.88955 4.91042 4.91432 4.92780 Alpha virt. eigenvalues -- 4.93242 4.96630 4.98010 4.99081 5.02020 Alpha virt. eigenvalues -- 5.02724 5.04894 5.06301 5.06825 5.09393 Alpha virt. eigenvalues -- 5.10948 5.11673 5.13676 5.15527 5.16106 Alpha virt. eigenvalues -- 5.17984 5.19276 5.20989 5.22526 5.23067 Alpha virt. eigenvalues -- 5.25278 5.26144 5.27823 5.28677 5.32436 Alpha virt. eigenvalues -- 5.33785 5.37156 5.38302 5.40790 5.45957 Alpha virt. eigenvalues -- 5.46154 5.47000 5.48342 5.55061 5.55974 Alpha virt. eigenvalues -- 5.56846 5.59500 5.61941 5.65184 5.69408 Alpha virt. eigenvalues -- 5.71886 5.74392 5.82726 5.84034 5.88019 Alpha virt. eigenvalues -- 5.89136 5.90035 5.92847 5.94087 5.94486 Alpha virt. eigenvalues -- 5.99327 6.01657 6.04944 6.08146 6.16222 Alpha virt. eigenvalues -- 6.16416 6.18967 6.24076 6.29599 6.32190 Alpha virt. eigenvalues -- 6.37591 6.42663 6.46738 6.49323 6.51802 Alpha virt. eigenvalues -- 6.52627 6.55218 6.56264 6.56929 6.60785 Alpha virt. eigenvalues -- 6.62589 6.63739 6.66111 6.67451 6.70052 Alpha virt. eigenvalues -- 6.72180 6.74658 6.76783 6.77435 6.80598 Alpha virt. eigenvalues -- 6.88034 6.88949 6.92321 6.93189 6.95379 Alpha virt. eigenvalues -- 6.98311 6.99007 7.00874 7.03568 7.05723 Alpha virt. eigenvalues -- 7.09068 7.09484 7.11561 7.13397 7.18123 Alpha virt. eigenvalues -- 7.26290 7.28588 7.32627 7.37172 7.43833 Alpha virt. eigenvalues -- 7.45819 7.50936 7.60339 7.63057 7.68099 Alpha virt. eigenvalues -- 7.85821 7.90086 7.95125 8.10666 8.39754 Alpha virt. eigenvalues -- 8.43562 14.10592 14.98494 15.10356 15.48385 Alpha virt. eigenvalues -- 16.91177 17.26253 17.74593 18.15252 18.98862 Beta occ. eigenvalues -- -19.35923 -19.33196 -19.31923 -19.30014 -10.37919 Beta occ. eigenvalues -- -10.37045 -10.31955 -10.29559 -10.29387 -1.25782 Beta occ. eigenvalues -- -1.21770 -1.05263 -0.97294 -0.90099 -0.85743 Beta occ. eigenvalues -- -0.79577 -0.73144 -0.70499 -0.62363 -0.60829 Beta occ. eigenvalues -- -0.59222 -0.57622 -0.54872 -0.53516 -0.52410 Beta occ. eigenvalues -- -0.49939 -0.49401 -0.48885 -0.47881 -0.46332 Beta occ. eigenvalues -- -0.45204 -0.44374 -0.42902 -0.41567 -0.37613 Beta occ. eigenvalues -- -0.33272 Beta virt. eigenvalues -- -0.06108 0.02668 0.03385 0.03975 0.04206 Beta virt. eigenvalues -- 0.05340 0.05417 0.05636 0.06305 0.06744 Beta virt. eigenvalues -- 0.07563 0.08034 0.08214 0.09898 0.10288 Beta virt. eigenvalues -- 0.10769 0.11307 0.11717 0.11995 0.12689 Beta virt. eigenvalues -- 0.12708 0.13390 0.13539 0.13984 0.14526 Beta virt. eigenvalues -- 0.14953 0.15453 0.15652 0.16575 0.16954 Beta virt. eigenvalues -- 0.17251 0.18548 0.19395 0.19874 0.20167 Beta virt. eigenvalues -- 0.20709 0.21215 0.21576 0.22463 0.22937 Beta virt. eigenvalues -- 0.23105 0.23492 0.23722 0.24129 0.24425 Beta virt. eigenvalues -- 0.25545 0.25816 0.26222 0.26658 0.27253 Beta virt. eigenvalues -- 0.27869 0.28158 0.28816 0.29123 0.29537 Beta virt. eigenvalues -- 0.30381 0.30615 0.30985 0.32781 0.33189 Beta virt. eigenvalues -- 0.33435 0.34012 0.34271 0.34353 0.34657 Beta virt. eigenvalues -- 0.35221 0.36134 0.36933 0.37646 0.37705 Beta virt. eigenvalues -- 0.38160 0.38626 0.38889 0.38968 0.39285 Beta virt. eigenvalues -- 0.39471 0.39945 0.40937 0.41640 0.41790 Beta virt. eigenvalues -- 0.42214 0.42795 0.42995 0.43770 0.44514 Beta virt. eigenvalues -- 0.44753 0.45278 0.45503 0.46046 0.46857 Beta virt. eigenvalues -- 0.47577 0.47736 0.48397 0.48817 0.48872 Beta virt. eigenvalues -- 0.49807 0.50145 0.50708 0.51497 0.52314 Beta virt. eigenvalues -- 0.52621 0.53248 0.53576 0.54334 0.54591 Beta virt. eigenvalues -- 0.55061 0.55583 0.56030 0.56358 0.56779 Beta virt. eigenvalues -- 0.57939 0.58636 0.58950 0.59844 0.60038 Beta virt. eigenvalues -- 0.60853 0.61282 0.62065 0.62752 0.63400 Beta virt. eigenvalues -- 0.64745 0.65807 0.66291 0.67123 0.68002 Beta virt. eigenvalues -- 0.69483 0.70243 0.71008 0.71381 0.72057 Beta virt. eigenvalues -- 0.73355 0.73952 0.74724 0.75498 0.76120 Beta virt. eigenvalues -- 0.76400 0.76731 0.77897 0.78657 0.79276 Beta virt. eigenvalues -- 0.79563 0.80436 0.80748 0.81604 0.82468 Beta virt. eigenvalues -- 0.83200 0.83738 0.83936 0.84702 0.85506 Beta virt. eigenvalues -- 0.86558 0.86915 0.87239 0.87772 0.88338 Beta virt. eigenvalues -- 0.89372 0.89931 0.90584 0.91441 0.92110 Beta virt. eigenvalues -- 0.92400 0.93521 0.93978 0.94038 0.94570 Beta virt. eigenvalues -- 0.95216 0.95783 0.96267 0.96588 0.97883 Beta virt. eigenvalues -- 0.98275 0.98768 1.00345 1.00716 1.00915 Beta virt. eigenvalues -- 1.01234 1.02019 1.02860 1.03498 1.04606 Beta virt. eigenvalues -- 1.04818 1.05469 1.05878 1.06529 1.07141 Beta virt. eigenvalues -- 1.07761 1.09016 1.09198 1.09970 1.10384 Beta virt. eigenvalues -- 1.11834 1.12422 1.13326 1.13530 1.13982 Beta virt. eigenvalues -- 1.14878 1.15643 1.16074 1.17003 1.17809 Beta virt. eigenvalues -- 1.18209 1.19047 1.20291 1.20993 1.21478 Beta virt. eigenvalues -- 1.22271 1.23184 1.24441 1.24977 1.25256 Beta virt. eigenvalues -- 1.26207 1.26765 1.27484 1.27882 1.28172 Beta virt. eigenvalues -- 1.28684 1.30109 1.31005 1.31582 1.32923 Beta virt. eigenvalues -- 1.34076 1.35134 1.35856 1.36186 1.36375 Beta virt. eigenvalues -- 1.37404 1.39456 1.39932 1.40733 1.41201 Beta virt. eigenvalues -- 1.42364 1.43312 1.44648 1.45193 1.45691 Beta virt. eigenvalues -- 1.47008 1.47773 1.48782 1.48997 1.49417 Beta virt. eigenvalues -- 1.50421 1.50960 1.51986 1.53244 1.53429 Beta virt. eigenvalues -- 1.54119 1.54753 1.55965 1.56417 1.57005 Beta virt. eigenvalues -- 1.57736 1.58286 1.58532 1.59546 1.60178 Beta virt. eigenvalues -- 1.60757 1.60874 1.62074 1.62362 1.63718 Beta virt. eigenvalues -- 1.64911 1.65315 1.65705 1.66513 1.67019 Beta virt. eigenvalues -- 1.67475 1.68264 1.69532 1.69927 1.70047 Beta virt. eigenvalues -- 1.70865 1.71020 1.72494 1.73653 1.73936 Beta virt. eigenvalues -- 1.74592 1.76202 1.77280 1.78009 1.78818 Beta virt. eigenvalues -- 1.80485 1.81139 1.81841 1.82291 1.83214 Beta virt. eigenvalues -- 1.83928 1.84621 1.85349 1.86664 1.87801 Beta virt. eigenvalues -- 1.90000 1.90578 1.91104 1.91830 1.93007 Beta virt. eigenvalues -- 1.94586 1.96476 1.97162 1.97951 1.99093 Beta virt. eigenvalues -- 2.00711 2.01706 2.02858 2.04488 2.05551 Beta virt. eigenvalues -- 2.06544 2.07572 2.09277 2.09514 2.09849 Beta virt. eigenvalues -- 2.10900 2.11513 2.11879 2.12948 2.13874 Beta virt. eigenvalues -- 2.15451 2.16373 2.17349 2.18156 2.19041 Beta virt. eigenvalues -- 2.19440 2.20920 2.22570 2.24368 2.26110 Beta virt. eigenvalues -- 2.26420 2.28261 2.28590 2.30166 2.30967 Beta virt. eigenvalues -- 2.31418 2.32290 2.34111 2.36320 2.38432 Beta virt. eigenvalues -- 2.39426 2.40698 2.42009 2.43186 2.43609 Beta virt. eigenvalues -- 2.44403 2.46281 2.47022 2.49851 2.51790 Beta virt. eigenvalues -- 2.52114 2.54860 2.56095 2.58666 2.60620 Beta virt. eigenvalues -- 2.62037 2.62229 2.64326 2.65381 2.66715 Beta virt. eigenvalues -- 2.67641 2.69068 2.69952 2.70813 2.73268 Beta virt. eigenvalues -- 2.74818 2.75528 2.78456 2.79920 2.81568 Beta virt. eigenvalues -- 2.85897 2.87145 2.87829 2.89116 2.91425 Beta virt. eigenvalues -- 2.93223 2.93863 2.96516 2.98797 3.00385 Beta virt. eigenvalues -- 3.02952 3.03246 3.07899 3.09556 3.09985 Beta virt. eigenvalues -- 3.11231 3.13774 3.15447 3.18307 3.19194 Beta virt. eigenvalues -- 3.21220 3.22105 3.24406 3.24670 3.25325 Beta virt. eigenvalues -- 3.27697 3.28876 3.30809 3.32180 3.33888 Beta virt. eigenvalues -- 3.35378 3.36297 3.37717 3.38113 3.40970 Beta virt. eigenvalues -- 3.41044 3.42136 3.44001 3.44816 3.45708 Beta virt. eigenvalues -- 3.46990 3.48185 3.50102 3.50987 3.51423 Beta virt. eigenvalues -- 3.53466 3.55551 3.56002 3.57541 3.58733 Beta virt. eigenvalues -- 3.59393 3.61186 3.63394 3.63871 3.65625 Beta virt. eigenvalues -- 3.66177 3.67785 3.68690 3.69283 3.72229 Beta virt. eigenvalues -- 3.72693 3.73262 3.74003 3.74583 3.77948 Beta virt. eigenvalues -- 3.78146 3.80502 3.81211 3.81633 3.82572 Beta virt. eigenvalues -- 3.84747 3.86168 3.87317 3.90966 3.91663 Beta virt. eigenvalues -- 3.91984 3.93343 3.93970 3.95701 3.96818 Beta virt. eigenvalues -- 3.98488 4.00219 4.00756 4.01565 4.03670 Beta virt. eigenvalues -- 4.04449 4.05203 4.06206 4.08130 4.08952 Beta virt. eigenvalues -- 4.09433 4.11681 4.14295 4.16202 4.18089 Beta virt. eigenvalues -- 4.20108 4.21932 4.22053 4.23470 4.25610 Beta virt. eigenvalues -- 4.26589 4.27931 4.29347 4.30881 4.32858 Beta virt. eigenvalues -- 4.35556 4.36778 4.37946 4.39443 4.40291 Beta virt. eigenvalues -- 4.40323 4.42680 4.44531 4.44943 4.45950 Beta virt. eigenvalues -- 4.48985 4.50330 4.51181 4.52898 4.53644 Beta virt. eigenvalues -- 4.56359 4.57694 4.58943 4.59280 4.60159 Beta virt. eigenvalues -- 4.61281 4.62982 4.63843 4.65257 4.66785 Beta virt. eigenvalues -- 4.68795 4.69287 4.71544 4.72901 4.74218 Beta virt. eigenvalues -- 4.76654 4.78279 4.79161 4.79817 4.82256 Beta virt. eigenvalues -- 4.86464 4.87073 4.89149 4.91170 4.91634 Beta virt. eigenvalues -- 4.92945 4.93411 4.96764 4.98247 4.99220 Beta virt. eigenvalues -- 5.02147 5.02979 5.04999 5.06501 5.07112 Beta virt. eigenvalues -- 5.09586 5.11132 5.11844 5.13819 5.15686 Beta virt. eigenvalues -- 5.16213 5.18160 5.19406 5.21188 5.22650 Beta virt. eigenvalues -- 5.23355 5.25456 5.26382 5.28134 5.28807 Beta virt. eigenvalues -- 5.32758 5.33990 5.37295 5.38480 5.41055 Beta virt. eigenvalues -- 5.46088 5.46249 5.47223 5.48549 5.55364 Beta virt. eigenvalues -- 5.56217 5.56978 5.59804 5.62110 5.65709 Beta virt. eigenvalues -- 5.69704 5.72096 5.74547 5.83202 5.84199 Beta virt. eigenvalues -- 5.88770 5.89237 5.90116 5.92911 5.94250 Beta virt. eigenvalues -- 5.94588 5.99474 6.01805 6.05188 6.08494 Beta virt. eigenvalues -- 6.16684 6.16908 6.20012 6.24293 6.30136 Beta virt. eigenvalues -- 6.32641 6.38041 6.42999 6.46982 6.49797 Beta virt. eigenvalues -- 6.51943 6.52920 6.55490 6.56448 6.57136 Beta virt. eigenvalues -- 6.61520 6.63352 6.64259 6.67321 6.68247 Beta virt. eigenvalues -- 6.70381 6.73045 6.75089 6.77284 6.78290 Beta virt. eigenvalues -- 6.81394 6.88528 6.89349 6.92918 6.94214 Beta virt. eigenvalues -- 6.95941 6.99225 6.99464 7.01896 7.03929 Beta virt. eigenvalues -- 7.06202 7.09862 7.10138 7.12477 7.15216 Beta virt. eigenvalues -- 7.19976 7.27171 7.29752 7.33254 7.38220 Beta virt. eigenvalues -- 7.44432 7.46492 7.52268 7.60900 7.63316 Beta virt. eigenvalues -- 7.69688 7.86524 7.90765 7.96779 8.10895 Beta virt. eigenvalues -- 8.40167 8.43860 14.11825 14.98754 15.10584 Beta virt. eigenvalues -- 15.48734 16.91498 17.26426 17.74749 18.15394 Beta virt. eigenvalues -- 18.99208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.028210 0.390315 0.421025 0.355720 -0.142601 -0.093341 2 H 0.390315 0.353727 -0.002819 -0.013567 0.016072 -0.012944 3 H 0.421025 -0.002819 0.379641 -0.001170 -0.016281 -0.021654 4 H 0.355720 -0.013567 -0.001170 0.401168 -0.043317 0.006422 5 C -0.142601 0.016072 -0.016281 -0.043317 6.023057 0.436250 6 H -0.093341 -0.012944 -0.021654 0.006422 0.436250 0.618073 7 C -0.032118 -0.006283 0.009441 -0.040229 -0.234064 -0.134709 8 H 0.016482 0.004453 -0.002868 -0.000586 -0.063098 -0.050715 9 C -0.054471 0.005486 -0.001129 -0.005501 -0.164079 -0.029422 10 H -0.007787 0.002931 -0.000197 -0.002790 -0.015343 -0.014754 11 H 0.002909 0.001316 0.000077 0.001576 -0.041174 -0.015902 12 C 0.002626 -0.000806 -0.000189 0.000689 0.016901 0.013400 13 H 0.000270 0.000033 0.000014 -0.000136 0.005154 0.001420 14 H 0.001306 -0.000085 0.000048 0.000086 0.001660 0.000272 15 H -0.000821 -0.000222 0.000078 -0.000156 0.003127 0.001149 16 O 0.066506 -0.003772 0.005209 0.016387 -0.117683 -0.108415 17 O -0.019420 -0.001003 -0.000195 -0.000829 0.015343 0.024621 18 H -0.004344 -0.000261 0.000118 -0.004947 0.003149 0.002610 19 O 0.066688 -0.000510 -0.000304 0.018679 0.009070 0.003657 20 O 0.007311 0.002110 0.000419 -0.014144 -0.039233 0.004336 7 8 9 10 11 12 1 C -0.032118 0.016482 -0.054471 -0.007787 0.002909 0.002626 2 H -0.006283 0.004453 0.005486 0.002931 0.001316 -0.000806 3 H 0.009441 -0.002868 -0.001129 -0.000197 0.000077 -0.000189 4 H -0.040229 -0.000586 -0.005501 -0.002790 0.001576 0.000689 5 C -0.234064 -0.063098 -0.164079 -0.015343 -0.041174 0.016901 6 H -0.134709 -0.050715 -0.029422 -0.014754 -0.015902 0.013400 7 C 6.862086 0.085430 -0.694516 0.013662 -0.192467 0.082542 8 H 0.085430 0.585001 -0.081589 0.008566 0.003443 -0.007737 9 C -0.694516 -0.081589 6.587155 0.419402 0.590007 -0.122782 10 H 0.013662 0.008566 0.419402 0.505024 -0.059356 -0.061238 11 H -0.192467 0.003443 0.590007 -0.059356 0.505977 -0.040219 12 C 0.082542 -0.007737 -0.122782 -0.061238 -0.040219 5.909537 13 H 0.040247 -0.011599 -0.015333 0.006204 -0.021646 0.378224 14 H -0.031775 -0.001351 -0.035695 -0.003231 -0.004029 0.432512 15 H -0.001374 -0.007948 0.019483 -0.010233 0.002047 0.373035 16 O 0.072220 0.032116 -0.023935 0.003183 -0.003227 -0.000473 17 O -0.170311 -0.006959 0.022651 -0.004176 0.004797 0.006451 18 H -0.012726 -0.017033 0.018170 -0.000118 0.002566 -0.004554 19 O -0.394716 0.046644 0.042893 -0.017817 0.006714 -0.001880 20 O -0.133219 0.009387 0.013107 -0.005774 0.005763 -0.000730 13 14 15 16 17 18 1 C 0.000270 0.001306 -0.000821 0.066506 -0.019420 -0.004344 2 H 0.000033 -0.000085 -0.000222 -0.003772 -0.001003 -0.000261 3 H 0.000014 0.000048 0.000078 0.005209 -0.000195 0.000118 4 H -0.000136 0.000086 -0.000156 0.016387 -0.000829 -0.004947 5 C 0.005154 0.001660 0.003127 -0.117683 0.015343 0.003149 6 H 0.001420 0.000272 0.001149 -0.108415 0.024621 0.002610 7 C 0.040247 -0.031775 -0.001374 0.072220 -0.170311 -0.012726 8 H -0.011599 -0.001351 -0.007948 0.032116 -0.006959 -0.017033 9 C -0.015333 -0.035695 0.019483 -0.023935 0.022651 0.018170 10 H 0.006204 -0.003231 -0.010233 0.003183 -0.004176 -0.000118 11 H -0.021646 -0.004029 0.002047 -0.003227 0.004797 0.002566 12 C 0.378224 0.432512 0.373035 -0.000473 0.006451 -0.004554 13 H 0.357831 -0.000961 0.009872 0.000027 -0.004275 -0.000249 14 H -0.000961 0.384519 -0.005502 0.000041 0.000686 -0.000475 15 H 0.009872 -0.005502 0.344051 -0.000224 -0.000387 0.000774 16 O 0.000027 0.000041 -0.000224 8.755086 -0.201493 0.006320 17 O -0.004275 0.000686 -0.000387 -0.201493 8.852087 0.004615 18 H -0.000249 -0.000475 0.000774 0.006320 0.004615 0.519174 19 O -0.006183 0.006307 -0.007476 0.014204 0.021247 0.036469 20 O -0.002229 -0.000228 -0.000816 -0.020813 0.007988 0.191103 19 20 1 C 0.066688 0.007311 2 H -0.000510 0.002110 3 H -0.000304 0.000419 4 H 0.018679 -0.014144 5 C 0.009070 -0.039233 6 H 0.003657 0.004336 7 C -0.394716 -0.133219 8 H 0.046644 0.009387 9 C 0.042893 0.013107 10 H -0.017817 -0.005774 11 H 0.006714 0.005763 12 C -0.001880 -0.000730 13 H -0.006183 -0.002229 14 H 0.006307 -0.000228 15 H -0.007476 -0.000816 16 O 0.014204 -0.020813 17 O 0.021247 0.007988 18 H 0.036469 0.191103 19 O 8.894715 -0.163394 20 O -0.163394 8.519515 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014064 -0.006454 0.008613 -0.007698 -0.002778 -0.002524 2 H -0.006454 0.004484 -0.002410 0.002180 0.005629 -0.000818 3 H 0.008613 -0.002410 0.003954 -0.000195 -0.006638 -0.000272 4 H -0.007698 0.002180 -0.000195 -0.005063 0.006293 -0.000231 5 C -0.002778 0.005629 -0.006638 0.006293 0.026108 -0.001492 6 H -0.002524 -0.000818 -0.000272 -0.000231 -0.001492 0.006082 7 C 0.002451 -0.004375 0.000531 0.004355 -0.020920 -0.013286 8 H -0.001102 -0.001226 0.000313 -0.000799 0.009144 -0.002771 9 C 0.001098 0.000820 -0.000087 0.000111 0.004991 0.002053 10 H 0.000488 -0.000160 0.000024 0.000410 -0.000887 0.000139 11 H -0.000562 0.000506 -0.000101 -0.000111 0.001058 -0.000309 12 C 0.000017 -0.000157 0.000050 -0.000157 0.000958 0.000147 13 H -0.000134 0.000027 0.000010 -0.000050 -0.000040 -0.000210 14 H 0.000046 -0.000075 0.000000 0.000010 0.000410 0.000231 15 H -0.000023 0.000037 -0.000001 -0.000011 -0.000254 -0.000105 16 O 0.001861 -0.000028 0.000916 -0.000429 -0.002848 -0.004158 17 O 0.001669 -0.000696 -0.000413 0.000982 0.007533 0.012268 18 H 0.000229 0.000090 -0.000014 0.000131 -0.003537 -0.000283 19 O -0.001850 0.002172 -0.000396 -0.000944 0.005779 0.001567 20 O 0.001411 -0.001122 0.000387 -0.000985 0.000989 0.000673 7 8 9 10 11 12 1 C 0.002451 -0.001102 0.001098 0.000488 -0.000562 0.000017 2 H -0.004375 -0.001226 0.000820 -0.000160 0.000506 -0.000157 3 H 0.000531 0.000313 -0.000087 0.000024 -0.000101 0.000050 4 H 0.004355 -0.000799 0.000111 0.000410 -0.000111 -0.000157 5 C -0.020920 0.009144 0.004991 -0.000887 0.001058 0.000958 6 H -0.013286 -0.002771 0.002053 0.000139 -0.000309 0.000147 7 C 0.846964 -0.029307 -0.026606 0.000027 0.003049 -0.004974 8 H -0.029307 -0.068366 0.009227 -0.002017 0.000077 0.001216 9 C -0.026606 0.009227 -0.028563 0.008796 -0.005839 0.004937 10 H 0.000027 -0.002017 0.008796 0.008500 0.003419 -0.000140 11 H 0.003049 0.000077 -0.005839 0.003419 -0.002440 0.000633 12 C -0.004974 0.001216 0.004937 -0.000140 0.000633 0.010917 13 H 0.006532 -0.000674 -0.000308 0.000670 -0.000381 -0.001295 14 H -0.005508 0.001056 -0.000087 -0.001464 0.000373 0.000069 15 H 0.000437 -0.000256 0.000391 0.000314 0.000022 -0.000055 16 O 0.012377 -0.002978 -0.001166 0.000089 -0.000168 -0.000181 17 O -0.134180 -0.024505 0.007205 -0.000677 0.000402 0.001006 18 H 0.015544 0.000422 -0.000440 0.000017 0.000044 -0.000128 19 O -0.110600 0.005766 0.009152 0.000885 0.000745 0.000618 20 O -0.014692 0.003933 0.001346 0.000190 -0.000540 0.000209 13 14 15 16 17 18 1 C -0.000134 0.000046 -0.000023 0.001861 0.001669 0.000229 2 H 0.000027 -0.000075 0.000037 -0.000028 -0.000696 0.000090 3 H 0.000010 0.000000 -0.000001 0.000916 -0.000413 -0.000014 4 H -0.000050 0.000010 -0.000011 -0.000429 0.000982 0.000131 5 C -0.000040 0.000410 -0.000254 -0.002848 0.007533 -0.003537 6 H -0.000210 0.000231 -0.000105 -0.004158 0.012268 -0.000283 7 C 0.006532 -0.005508 0.000437 0.012377 -0.134180 0.015544 8 H -0.000674 0.001056 -0.000256 -0.002978 -0.024505 0.000422 9 C -0.000308 -0.000087 0.000391 -0.001166 0.007205 -0.000440 10 H 0.000670 -0.001464 0.000314 0.000089 -0.000677 0.000017 11 H -0.000381 0.000373 0.000022 -0.000168 0.000402 0.000044 12 C -0.001295 0.000069 -0.000055 -0.000181 0.001006 -0.000128 13 H 0.001321 -0.001010 -0.000143 0.000116 -0.001379 0.000080 14 H -0.001010 0.000994 0.000080 -0.000085 0.000697 -0.000051 15 H -0.000143 0.000080 -0.000359 0.000046 -0.000139 0.000049 16 O 0.000116 -0.000085 0.000046 0.037687 -0.024016 0.002572 17 O -0.001379 0.000697 -0.000139 -0.024016 0.513544 -0.005691 18 H 0.000080 -0.000051 0.000049 0.002572 -0.005691 0.002891 19 O -0.001343 0.001204 -0.000250 -0.001129 0.013985 -0.003477 20 O -0.000125 0.000167 0.000001 -0.003476 0.004762 -0.001434 19 20 1 C -0.001850 0.001411 2 H 0.002172 -0.001122 3 H -0.000396 0.000387 4 H -0.000944 -0.000985 5 C 0.005779 0.000989 6 H 0.001567 0.000673 7 C -0.110600 -0.014692 8 H 0.005766 0.003933 9 C 0.009152 0.001346 10 H 0.000885 0.000190 11 H 0.000745 -0.000540 12 C 0.000618 0.000209 13 H -0.001343 -0.000125 14 H 0.001204 0.000167 15 H -0.000250 0.000001 16 O -0.001129 -0.003476 17 O 0.013985 0.004762 18 H -0.003477 -0.001434 19 O 0.216195 -0.010144 20 O -0.010144 0.017937 Mulliken charges and spin densities: 1 2 1 C -1.004466 0.008822 2 H 0.265831 -0.001577 3 H 0.230734 0.004272 4 H 0.326644 -0.002202 5 C 0.347090 0.029496 6 H 0.369645 -0.003299 7 C 0.912879 0.527820 8 H 0.459961 -0.102845 9 C -0.489901 -0.012970 10 H 0.243841 0.018623 11 H 0.250827 -0.000123 12 C -0.975306 0.013690 13 H 0.263315 0.001663 14 H 0.255895 -0.002943 15 H 0.281544 -0.000220 16 O -0.491265 0.015002 17 O -0.551438 0.372358 18 H 0.259637 0.007013 19 O -0.575007 0.127935 20 O -0.380459 -0.000513 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.181258 0.009315 5 C 0.716735 0.026197 7 C 0.912879 0.527820 9 C 0.004767 0.005529 12 C -0.174552 0.012190 16 O -0.491265 0.015002 17 O -0.091477 0.269513 19 O -0.575007 0.127935 20 O -0.120822 0.006499 APT charges: 1 1 C -2.189731 2 H 0.560863 3 H 0.852439 4 H 0.485634 5 C 0.196356 6 H 0.738290 7 C 0.003992 8 H 0.600169 9 C -0.879263 10 H 0.597155 11 H 0.607145 12 C -2.292397 13 H 0.471745 14 H 0.998922 15 H 0.520814 16 O -0.312309 17 O -0.580154 18 H 0.557888 19 O -0.242255 20 O -0.695301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.290795 5 C 0.934646 7 C 0.003992 9 C 0.325036 12 C -0.300916 16 O -0.312309 17 O 0.020014 19 O -0.242255 20 O -0.137413 Electronic spatial extent (au): = 1287.2571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0345 Y= -0.2646 Z= 2.5577 Tot= 3.2789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3906 YY= -61.6318 ZZ= -52.2197 XY= 4.0331 XZ= -1.1505 YZ= 0.2037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6901 YY= -5.5511 ZZ= 3.8610 XY= 4.0331 XZ= -1.1505 YZ= 0.2037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1966 YYY= -3.6881 ZZZ= -10.5724 XYY= 2.7360 XXY= -4.6326 XXZ= 2.2927 XZZ= -5.7677 YZZ= -0.3923 YYZ= 5.7216 XYZ= -2.7239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.6211 YYYY= -382.1088 ZZZZ= -360.2232 XXXY= 1.6045 XXXZ= 5.6617 YYYX= -1.1902 YYYZ= 5.0098 ZZZX= 11.1107 ZZZY= 3.3418 XXYY= -215.6429 XXZZ= -203.0462 YYZZ= -128.7482 XXYZ= 5.4103 YYXZ= -4.0458 ZZXY= 0.7576 N-N= 5.134882902637D+02 E-N=-2.193283826212D+03 KE= 4.946227170233D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.921 -3.487 98.771 6.023 -4.532 92.518 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00290 3.25913 1.16294 1.08713 2 H(1) 0.00022 0.97393 0.34752 0.32487 3 H(1) 0.00230 10.25839 3.66045 3.42183 4 H(1) -0.00021 -0.94928 -0.33873 -0.31665 5 C(13) -0.01470 -16.52019 -5.89482 -5.51054 6 H(1) 0.00104 4.65712 1.66178 1.55345 7 C(13) 0.05095 57.27356 20.43663 19.10440 8 H(1) -0.01242 -55.52513 -19.81275 -18.52119 9 C(13) -0.00770 -8.65227 -3.08735 -2.88609 10 H(1) 0.01269 56.72751 20.24178 18.92226 11 H(1) 0.00083 3.72634 1.32965 1.24297 12 C(13) 0.00866 9.73630 3.47415 3.24768 13 H(1) -0.00017 -0.76695 -0.27367 -0.25583 14 H(1) -0.00030 -1.35984 -0.48522 -0.45359 15 H(1) -0.00024 -1.09338 -0.39015 -0.36471 16 O(17) 0.04586 -27.80047 -9.91990 -9.27324 17 O(17) 0.04126 -25.01190 -8.92487 -8.34307 18 H(1) 0.00134 5.99167 2.13798 1.99861 19 O(17) 0.02095 -12.69679 -4.53053 -4.23519 20 O(17) 0.02406 -14.58577 -5.20456 -4.86529 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005063 -0.002007 -0.003055 2 Atom -0.002036 -0.001218 0.003254 3 Atom 0.001476 -0.001180 -0.000296 4 Atom 0.001773 0.001188 -0.002961 5 Atom 0.069279 -0.026327 -0.042952 6 Atom -0.003741 -0.002358 0.006100 7 Atom -0.298524 0.051285 0.247238 8 Atom 0.008809 0.029613 -0.038422 9 Atom 0.004254 -0.007344 0.003090 10 Atom 0.001174 -0.003477 0.002303 11 Atom 0.000134 -0.002396 0.002261 12 Atom 0.016186 -0.009605 -0.006580 13 Atom 0.006817 -0.003328 -0.003488 14 Atom 0.004474 -0.002471 -0.002003 15 Atom 0.006212 -0.002453 -0.003759 16 Atom -0.065922 0.021077 0.044845 17 Atom 0.729736 0.105342 -0.835079 18 Atom -0.003674 0.001661 0.002013 19 Atom -0.187147 0.113613 0.073534 20 Atom -0.073298 -0.027743 0.101041 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010392 -0.009361 -0.007117 2 Atom 0.001284 -0.003179 -0.004644 3 Atom 0.000545 -0.003522 -0.001295 4 Atom 0.004472 -0.002846 -0.001670 5 Atom -0.042724 -0.012195 -0.002644 6 Atom -0.003279 -0.003952 0.006609 7 Atom 0.054406 -0.062860 -0.449637 8 Atom -0.096533 0.060458 -0.082307 9 Atom -0.003693 0.011414 -0.006324 10 Atom -0.001410 0.006804 -0.002965 11 Atom 0.005240 0.007776 0.005238 12 Atom -0.002803 -0.006257 0.001663 13 Atom 0.002880 -0.002394 -0.001552 14 Atom 0.000677 0.001511 0.000108 15 Atom -0.002525 -0.001163 0.000767 16 Atom -0.108984 -0.064358 0.163703 17 Atom -1.217496 -0.016299 0.000681 18 Atom 0.000381 0.008339 0.006316 19 Atom 0.294711 -0.261416 -0.483584 20 Atom -0.023591 -0.033033 0.025630 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0097 -1.303 -0.465 -0.435 -0.1877 0.7912 0.5821 1 C(13) Bbb -0.0091 -1.223 -0.436 -0.408 0.6757 -0.3261 0.6612 Bcc 0.0188 2.526 0.901 0.842 0.7129 0.5174 -0.4734 Baa -0.0044 -2.356 -0.841 -0.786 0.4164 0.6910 0.5909 2 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.8440 -0.5355 0.0314 Bcc 0.0074 3.941 1.406 1.314 -0.3382 -0.4856 0.8061 Baa -0.0033 -1.754 -0.626 -0.585 0.5342 0.3379 0.7749 3 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 -0.3736 0.9166 -0.1422 Bcc 0.0045 2.396 0.855 0.799 0.7583 0.2136 -0.6159 Baa -0.0044 -2.324 -0.829 -0.775 0.5053 -0.1518 0.8495 4 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 -0.4915 0.7585 0.4279 Bcc 0.0070 3.739 1.334 1.247 0.7093 0.6337 -0.3087 Baa -0.0500 -6.715 -2.396 -2.240 0.2941 0.6118 0.7343 5 C(13) Bbb -0.0364 -4.884 -1.743 -1.629 0.2087 0.7086 -0.6740 Bcc 0.0864 11.599 4.139 3.869 0.9327 -0.3515 -0.0807 Baa -0.0067 -3.559 -1.270 -1.187 0.5700 0.7884 -0.2316 6 H(1) Bbb -0.0047 -2.524 -0.901 -0.842 0.7581 -0.3959 0.5182 Bcc 0.0114 6.083 2.171 2.029 -0.3169 0.4710 0.8233 Baa -0.3123 -41.907 -14.954 -13.979 -0.4228 0.7290 0.5383 7 C(13) Bbb -0.3047 -40.887 -14.589 -13.638 0.9017 0.2792 0.3301 Bcc 0.6170 82.794 29.543 27.617 -0.0904 -0.6250 0.7754 Baa -0.0939 -50.074 -17.868 -16.703 0.1124 0.6105 0.7840 8 H(1) Bbb -0.0729 -38.895 -13.879 -12.974 0.8033 0.4086 -0.4333 Bcc 0.1667 88.969 31.746 29.677 -0.5849 0.6785 -0.4445 Baa -0.0107 -1.434 -0.512 -0.478 -0.2260 0.8006 0.5549 9 C(13) Bbb -0.0065 -0.866 -0.309 -0.289 0.6970 0.5308 -0.4820 Bcc 0.0171 2.299 0.820 0.767 0.6805 -0.2778 0.6781 Baa -0.0057 -3.042 -1.086 -1.015 -0.5387 0.5306 0.6544 10 H(1) Bbb -0.0036 -1.940 -0.692 -0.647 0.5412 0.8132 -0.2140 Bcc 0.0093 4.982 1.778 1.662 0.6457 -0.2389 0.7252 Baa -0.0069 -3.676 -1.312 -1.226 0.7960 -0.4199 -0.4361 11 H(1) Bbb -0.0058 -3.087 -1.102 -1.030 0.0886 0.7934 -0.6022 Bcc 0.0127 6.763 2.413 2.256 0.5988 0.4407 0.6688 Baa -0.0103 -1.388 -0.495 -0.463 0.0021 0.9158 -0.4016 12 C(13) Bbb -0.0078 -1.047 -0.374 -0.349 0.2748 0.3856 0.8808 Bcc 0.0181 2.435 0.869 0.812 0.9615 -0.1122 -0.2509 Baa -0.0050 -2.652 -0.946 -0.885 -0.0338 0.7171 0.6961 13 H(1) Bbb -0.0032 -1.728 -0.616 -0.576 0.3469 -0.6448 0.6811 Bcc 0.0082 4.380 1.563 1.461 0.9373 0.2645 -0.2269 Baa -0.0025 -1.357 -0.484 -0.453 -0.1312 0.9764 0.1716 14 H(1) Bbb -0.0023 -1.243 -0.444 -0.415 -0.1941 -0.1951 0.9614 Bcc 0.0049 2.600 0.928 0.867 0.9722 0.0928 0.2151 Baa -0.0041 -2.194 -0.783 -0.732 -0.0005 -0.4200 0.9075 15 H(1) Bbb -0.0029 -1.570 -0.560 -0.524 0.2906 0.8683 0.4020 Bcc 0.0071 3.765 1.343 1.256 0.9569 -0.2639 -0.1216 Baa -0.1572 11.375 4.059 3.794 0.5747 0.7157 -0.3968 16 O(17) Bbb -0.0878 6.352 2.267 2.119 0.7315 -0.2319 0.6412 Bcc 0.2450 -17.727 -6.325 -5.913 -0.3669 0.6588 0.6568 Baa -0.8469 61.283 21.867 20.442 0.4808 0.6142 0.6258 17 O(17) Bbb -0.8276 59.882 21.367 19.974 -0.3804 -0.4970 0.7800 Bcc 1.6745 -121.165 -43.235 -40.416 0.7901 -0.6130 -0.0053 Baa -0.0107 -5.703 -2.035 -1.902 0.7242 0.2961 -0.6227 18 H(1) Bbb -0.0005 -0.262 -0.093 -0.087 -0.5384 0.8071 -0.2424 Bcc 0.0112 5.965 2.128 1.990 0.4308 0.5109 0.7439 Baa -0.3953 28.602 10.206 9.541 -0.2984 0.7426 0.5996 19 O(17) Bbb -0.3487 25.235 9.004 8.417 0.8714 -0.0444 0.4886 Bcc 0.7440 -53.837 -19.210 -17.958 0.3894 0.6683 -0.6338 Baa -0.0858 6.208 2.215 2.071 0.9371 0.3275 0.1208 20 O(17) Bbb -0.0275 1.992 0.711 0.664 -0.2889 0.9219 -0.2580 Bcc 0.1133 -8.200 -2.926 -2.735 -0.1958 0.2069 0.9586 --------------------------------------------------------------------------------- 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 0.001303997 0.000634732 -0.000060570 2 1 -0.001789582 0.001527253 -0.003196312 3 1 0.003769128 -0.000795728 -0.001828917 4 1 0.001001139 0.002934421 0.001708093 5 6 -0.003191476 0.003212834 -0.007329703 6 1 -0.000413848 -0.002382746 -0.001759103 7 6 -0.000012317 -0.010918532 0.001412277 8 1 -0.009988502 0.007147957 -0.002835648 9 6 -0.000212741 0.000585846 -0.000401388 10 1 -0.001153365 0.002577994 -0.003313504 11 1 0.000277165 -0.003350671 -0.002148982 12 6 -0.000988536 0.000200922 0.000216503 13 1 -0.000321044 -0.002767524 0.002900261 14 1 -0.003630498 -0.000785406 -0.002140100 15 1 -0.000941455 0.003300021 0.001897833 16 8 0.013863752 0.005444812 -0.000435744 17 8 0.001774411 -0.016648588 0.011583464 18 1 0.002992688 -0.009551270 0.005344461 19 8 -0.012697401 0.006260148 -0.004818573 20 8 0.010358484 0.013373525 0.005205650 ------------------------------------------------------------------- Cartesian Forces: Max 0.016648588 RMS 0.005477910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017406153 RMS 0.003716634 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08069 0.00122 0.00168 0.00223 0.00457 Eigenvalues --- 0.00634 0.00912 0.01849 0.02225 0.03023 Eigenvalues --- 0.03357 0.03549 0.03768 0.04358 0.04481 Eigenvalues --- 0.04503 0.04553 0.04970 0.06012 0.07114 Eigenvalues --- 0.07315 0.09499 0.10592 0.10709 0.12129 Eigenvalues --- 0.12311 0.13435 0.14040 0.15242 0.15538 Eigenvalues --- 0.16019 0.17158 0.18770 0.19855 0.20567 Eigenvalues --- 0.23374 0.24984 0.27363 0.27539 0.29541 Eigenvalues --- 0.30047 0.30104 0.31712 0.32618 0.32810 Eigenvalues --- 0.32851 0.33037 0.33132 0.33344 0.33482 Eigenvalues --- 0.33862 0.34413 0.45632 0.48129 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73423 -0.59865 -0.13802 0.11391 0.10672 A19 R6 D26 A33 D25 1 -0.08190 0.06556 -0.06046 -0.05918 -0.05715 RFO step: Lambda0=7.852328341D-04 Lambda=-4.49728553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02826657 RMS(Int)= 0.00038769 Iteration 2 RMS(Cart)= 0.00040650 RMS(Int)= 0.00005498 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07073 -0.00394 0.00000 -0.01163 -0.01163 2.05910 R2 2.07008 -0.00422 0.00000 -0.01217 -0.01217 2.05791 R3 2.06324 -0.00347 0.00000 -0.00978 -0.00978 2.05346 R4 2.87206 -0.00681 0.00000 -0.02025 -0.02025 2.85181 R5 2.07685 -0.00298 0.00000 -0.00745 -0.00745 2.06941 R6 2.94694 -0.00823 0.00000 -0.01135 -0.01126 2.93569 R7 2.70978 -0.01012 0.00000 -0.03743 -0.03748 2.67230 R8 2.56919 -0.00096 0.00000 -0.07771 -0.07771 2.49148 R9 2.86392 -0.00747 0.00000 -0.01991 -0.01991 2.84401 R10 2.60086 -0.01151 0.00000 -0.02070 -0.02070 2.58016 R11 2.36880 -0.01253 0.00000 0.04088 0.04083 2.40964 R12 2.08187 -0.00425 0.00000 -0.01242 -0.01242 2.06944 R13 2.07223 -0.00398 0.00000 -0.01179 -0.01179 2.06044 R14 2.90277 -0.00647 0.00000 -0.02100 -0.02100 2.88177 R15 2.07160 -0.00399 0.00000 -0.01128 -0.01128 2.06032 R16 2.07008 -0.00427 0.00000 -0.01237 -0.01237 2.05771 R17 2.06701 -0.00389 0.00000 -0.01111 -0.01111 2.05590 R18 2.70983 -0.01392 0.00000 -0.07570 -0.07572 2.63411 R19 1.85673 -0.01131 0.00000 -0.02512 -0.02512 1.83161 R20 2.74238 -0.01741 0.00000 -0.06771 -0.06771 2.67466 A1 1.88523 0.00061 0.00000 0.00286 0.00286 1.88809 A2 1.90320 0.00054 0.00000 0.00039 0.00037 1.90357 A3 1.91469 -0.00042 0.00000 -0.00315 -0.00316 1.91153 A4 1.90437 0.00071 0.00000 0.00185 0.00185 1.90622 A5 1.91381 -0.00060 0.00000 0.00257 0.00258 1.91639 A6 1.94162 -0.00079 0.00000 -0.00429 -0.00430 1.93732 A7 1.94232 0.00054 0.00000 0.00053 0.00042 1.94274 A8 2.05012 -0.00198 0.00000 -0.01181 -0.01193 2.03820 A9 1.90265 0.00073 0.00000 0.01300 0.01303 1.91568 A10 1.83929 0.00050 0.00000 -0.00547 -0.00548 1.83381 A11 1.89834 -0.00024 0.00000 0.00599 0.00586 1.90421 A12 1.82321 0.00049 0.00000 -0.00163 -0.00149 1.82173 A13 1.50424 -0.00183 0.00000 0.00377 0.00381 1.50805 A14 2.06700 0.00018 0.00000 -0.01362 -0.01375 2.05325 A15 2.06327 0.00095 0.00000 0.00256 0.00256 2.06582 A16 1.97627 0.00080 0.00000 -0.00408 -0.00406 1.97221 A17 1.92626 0.00031 0.00000 0.01079 0.01068 1.93694 A18 1.89418 -0.00050 0.00000 0.00255 0.00257 1.89674 A19 2.36499 -0.00205 0.00000 -0.01682 -0.01683 2.34817 A20 1.90048 -0.00009 0.00000 -0.00311 -0.00309 1.89739 A21 1.86793 0.00058 0.00000 0.00239 0.00239 1.87032 A22 1.99715 -0.00181 0.00000 -0.00922 -0.00922 1.98794 A23 1.85940 -0.00008 0.00000 0.00265 0.00264 1.86203 A24 1.91397 0.00105 0.00000 0.00652 0.00649 1.92046 A25 1.91950 0.00044 0.00000 0.00141 0.00140 1.92090 A26 1.93664 -0.00059 0.00000 -0.00472 -0.00472 1.93192 A27 1.92079 -0.00020 0.00000 0.00352 0.00353 1.92432 A28 1.94539 -0.00049 0.00000 -0.00199 -0.00199 1.94340 A29 1.88428 0.00047 0.00000 0.00194 0.00195 1.88622 A30 1.88664 0.00046 0.00000 0.00032 0.00031 1.88695 A31 1.88824 0.00042 0.00000 0.00112 0.00112 1.88936 A32 1.82783 0.00046 0.00000 0.00324 0.00304 1.83086 A33 1.63130 0.00276 0.00000 0.00579 0.00566 1.63696 A34 1.97401 -0.00337 0.00000 -0.00629 -0.00629 1.96772 A35 1.80881 -0.00150 0.00000 0.00763 0.00763 1.81644 D1 -1.00489 0.00020 0.00000 0.00121 0.00121 -1.00368 D2 1.11670 -0.00019 0.00000 -0.01499 -0.01499 1.10171 D3 -3.09866 -0.00031 0.00000 -0.01498 -0.01496 -3.11362 D4 1.06284 0.00033 0.00000 0.00435 0.00435 1.06719 D5 -3.09876 -0.00006 0.00000 -0.01185 -0.01186 -3.11061 D6 -1.03093 -0.00018 0.00000 -0.01184 -0.01182 -1.04275 D7 -3.11217 0.00031 0.00000 0.00560 0.00559 -3.10658 D8 -0.99058 -0.00008 0.00000 -0.01060 -0.01061 -1.00120 D9 1.07724 -0.00020 0.00000 -0.01059 -0.01058 1.06666 D10 2.63376 -0.00009 0.00000 0.00714 0.00705 2.64082 D11 -1.65238 -0.00017 0.00000 0.00222 0.00219 -1.65018 D12 0.69462 0.00043 0.00000 -0.00761 -0.00764 0.68698 D13 -1.47535 -0.00033 0.00000 -0.00482 -0.00488 -1.48023 D14 0.52170 -0.00041 0.00000 -0.00974 -0.00974 0.51196 D15 2.86870 0.00019 0.00000 -0.01957 -0.01958 2.84912 D16 0.52400 -0.00018 0.00000 -0.00107 -0.00121 0.52280 D17 2.52105 -0.00027 0.00000 -0.00599 -0.00607 2.51498 D18 -1.41514 0.00034 0.00000 -0.01582 -0.01590 -1.43104 D19 -2.92842 0.00111 0.00000 -0.00118 -0.00123 -2.92965 D20 1.23404 0.00015 0.00000 -0.01342 -0.01354 1.22050 D21 -0.72329 -0.00055 0.00000 -0.00894 -0.00906 -0.73234 D22 -0.23730 -0.00016 0.00000 0.01427 0.01411 -0.22319 D23 -2.32092 0.00034 0.00000 0.02823 0.02816 -2.29276 D24 1.83496 0.00020 0.00000 0.01986 0.01980 1.85476 D25 1.24575 0.00096 0.00000 -0.00749 -0.00754 1.23821 D26 -0.75780 0.00080 0.00000 -0.01029 -0.01032 -0.76811 D27 -2.88903 0.00099 0.00000 -0.00786 -0.00788 -2.89692 D28 2.96720 -0.00074 0.00000 -0.01233 -0.01227 2.95493 D29 0.96366 -0.00089 0.00000 -0.01512 -0.01505 0.94861 D30 -1.16758 -0.00071 0.00000 -0.01270 -0.01262 -1.18020 D31 -1.17082 -0.00017 0.00000 0.00059 0.00055 -1.17027 D32 3.10882 -0.00032 0.00000 -0.00220 -0.00223 3.10659 D33 0.97759 -0.00014 0.00000 0.00022 0.00020 0.97779 D34 0.76275 -0.00128 0.00000 0.02148 0.02155 0.78430 D35 -0.92701 0.00035 0.00000 0.00947 0.00946 -0.91755 D36 -3.10209 -0.00052 0.00000 0.00570 0.00563 -3.09646 D37 -0.17151 0.00011 0.00000 -0.01848 -0.01853 -0.19004 D38 1.02244 0.00005 0.00000 -0.00571 -0.00569 1.01675 D39 3.10690 0.00013 0.00000 -0.00401 -0.00400 3.10290 D40 -1.08126 0.00020 0.00000 -0.00155 -0.00154 -1.08280 D41 -3.11964 -0.00056 0.00000 -0.01137 -0.01138 -3.13102 D42 -1.03518 -0.00048 0.00000 -0.00967 -0.00969 -1.04487 D43 1.05985 -0.00041 0.00000 -0.00721 -0.00723 1.05262 D44 -1.08040 0.00022 0.00000 -0.00349 -0.00348 -1.08389 D45 1.00406 0.00030 0.00000 -0.00180 -0.00179 1.00226 D46 3.09909 0.00037 0.00000 0.00066 0.00067 3.09975 D47 0.52470 0.00057 0.00000 0.01456 0.01455 0.53925 D48 0.73271 -0.00078 0.00000 0.04639 0.04639 0.77910 Item Value Threshold Converged? Maximum Force 0.017406 0.000450 NO RMS Force 0.003717 0.000300 NO Maximum Displacement 0.120393 0.001800 NO RMS Displacement 0.028251 0.001200 NO Predicted change in Energy=-1.903313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607545 -0.797976 1.497945 2 1 0 -0.976272 -1.169408 2.304680 3 1 0 -2.546017 -0.455226 1.931204 4 1 0 -1.809354 -1.608724 0.803142 5 6 0 -0.915700 0.349580 0.803764 6 1 0 -0.678124 1.154949 1.506718 7 6 0 0.425630 0.028840 0.088698 8 1 0 0.129101 1.017638 -0.731439 9 6 0 1.699175 0.262869 0.855697 10 1 0 1.779260 -0.494053 1.643038 11 1 0 1.600680 1.226357 1.356522 12 6 0 2.953749 0.249781 -0.011138 13 1 0 2.889893 1.007284 -0.792685 14 1 0 3.832932 0.462968 0.594897 15 1 0 3.095296 -0.717571 -0.488421 16 8 0 -1.746542 0.859525 -0.220632 17 8 0 -0.921775 1.700863 -0.965544 18 1 0 -0.790198 -0.586835 -1.828353 19 8 0 0.533638 -1.151992 -0.588197 20 8 0 -0.600137 -1.429473 -1.388719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 H 1.089001 1.764551 0.000000 4 H 1.086642 1.772467 1.773628 0.000000 5 C 1.509112 2.136291 2.139338 2.152573 0.000000 6 H 2.162826 2.475535 2.502374 3.067995 1.095083 7 C 2.608333 2.883002 3.529850 2.861329 1.553499 8 H 3.358949 3.901671 4.051574 3.606983 1.973514 9 C 3.531610 3.362884 4.437796 3.976858 2.616828 10 H 3.403508 2.913216 4.335040 3.850463 2.945998 11 H 3.796134 3.644087 4.511438 4.469032 2.721479 12 C 4.917370 4.777256 5.875130 5.177282 3.955586 13 H 5.360307 5.410997 6.253609 5.610088 4.178967 14 H 5.657231 5.358773 6.581777 6.014206 4.754576 15 H 5.105764 4.958148 6.143926 5.149552 4.347027 16 O 2.391680 3.329727 2.645397 2.672884 1.414118 17 O 3.575368 4.351527 3.959549 3.856088 2.226310 18 H 3.431747 4.178035 4.151445 3.001283 2.796545 19 O 3.010312 3.263260 4.039448 2.762976 2.508556 20 O 3.121936 3.721600 3.969571 2.509699 2.841054 6 7 8 9 10 6 H 0.000000 7 C 2.120655 0.000000 8 H 2.383236 1.318437 0.000000 9 C 2.621295 1.504983 2.356652 0.000000 10 H 2.962520 2.126429 3.262878 1.095102 0.000000 11 H 2.284865 2.102895 2.562946 1.090338 1.753223 12 C 4.039025 2.539718 3.014478 1.524968 2.160789 13 H 4.247329 2.794062 2.761491 2.165439 3.069244 14 H 4.654018 3.471946 3.973058 2.158929 2.496409 15 H 4.661074 2.831486 3.445044 2.171881 2.514960 16 O 2.052445 2.346072 1.950374 3.658887 4.211498 17 O 2.543515 2.392193 1.275124 3.500589 4.349476 18 H 3.764183 2.352101 2.150038 3.758071 4.319869 19 O 3.343503 1.365363 2.211665 2.333482 2.638725 20 O 3.881865 2.315521 2.636694 3.631565 3.965866 11 12 13 14 15 11 H 0.000000 12 C 2.157543 0.000000 13 H 2.515781 1.090277 0.000000 14 H 2.479070 1.088894 1.763798 0.000000 15 H 3.068640 1.087936 1.763489 1.763904 0.000000 16 O 3.718317 4.744304 4.673929 5.652688 5.099249 17 O 3.461203 4.246907 3.878111 5.155056 4.713102 18 H 4.375773 4.244919 4.142088 5.324242 4.112125 19 O 3.252239 2.855679 3.202535 3.859165 2.600148 20 O 4.408331 4.165061 4.298064 5.212310 3.869570 16 17 18 19 20 16 O 0.000000 17 O 1.393910 0.000000 18 H 2.364597 2.448534 0.000000 19 O 3.062764 3.224810 1.899981 0.000000 20 O 2.813926 3.175143 0.969247 1.415372 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605557 -0.568914 1.597149 2 1 0 -0.974074 -0.799506 2.454671 3 1 0 -2.549361 -0.171298 1.967365 4 1 0 -1.796054 -1.482616 1.040687 5 6 0 -0.922402 0.459994 0.729931 6 1 0 -0.696122 1.370078 1.295397 7 6 0 0.425245 0.043294 0.079108 8 1 0 0.122255 0.884697 -0.889661 9 6 0 1.692968 0.410850 0.802125 10 1 0 1.777308 -0.209266 1.700786 11 1 0 1.582473 1.441008 1.141835 12 6 0 2.951395 0.272566 -0.048033 13 1 0 2.883252 0.894358 -0.941024 14 1 0 3.825699 0.589524 0.518378 15 1 0 3.104876 -0.757172 -0.363769 16 8 0 -1.753900 0.790289 -0.365170 17 8 0 -0.934489 1.510256 -1.233041 18 1 0 -0.775841 -0.884565 -1.717791 19 8 0 0.548237 -1.229490 -0.399545 20 8 0 -0.579136 -1.643802 -1.148313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0246668 1.1954542 1.1503371 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.9748233127 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.9627731521 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996866 0.078926 0.001231 -0.005313 Ang= 9.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -497.812410693 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 -0.000118128 -0.000008936 0.000090619 2 1 0.000048813 -0.000044241 -0.000059933 3 1 -0.000023068 -0.000035074 0.000076455 4 1 -0.000053410 -0.000000595 0.000006198 5 6 0.000502787 -0.000671448 0.000962590 6 1 0.000004112 -0.000077351 -0.000029538 7 6 0.000132352 0.000470752 0.000190895 8 1 0.000101346 -0.000256413 -0.000255731 9 6 0.000014858 0.000054500 0.000237333 10 1 -0.000031023 -0.000027923 0.000025186 11 1 0.000056440 0.000047190 -0.000017378 12 6 0.000052683 -0.000020168 0.000001938 13 1 -0.000010464 -0.000014462 -0.000050498 14 1 0.000028173 0.000030410 0.000006080 15 1 0.000014294 -0.000014258 0.000003918 16 8 -0.000561358 -0.000183984 -0.000226806 17 8 -0.000215444 0.001483062 -0.000715828 18 1 0.000046534 0.000157797 -0.000488891 19 8 0.001457866 -0.000344720 0.001008165 20 8 -0.001447365 -0.000544138 -0.000764774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483062 RMS 0.000444069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906895 RMS 0.000295272 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08408 0.00074 0.00159 0.00221 0.00391 Eigenvalues --- 0.00596 0.00903 0.01805 0.02219 0.03017 Eigenvalues --- 0.03355 0.03565 0.03768 0.04359 0.04481 Eigenvalues --- 0.04502 0.04553 0.04970 0.06018 0.07114 Eigenvalues --- 0.07312 0.09495 0.10599 0.10711 0.12129 Eigenvalues --- 0.12311 0.13436 0.14042 0.15259 0.15554 Eigenvalues --- 0.16019 0.17299 0.18800 0.19907 0.20779 Eigenvalues --- 0.23362 0.25367 0.27378 0.27607 0.29547 Eigenvalues --- 0.30067 0.30742 0.31738 0.32644 0.32811 Eigenvalues --- 0.32851 0.33037 0.33131 0.33355 0.33501 Eigenvalues --- 0.33868 0.34436 0.45675 0.48630 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73356 0.59200 0.13865 -0.12186 -0.10802 A19 D48 R6 D26 A33 1 0.08090 -0.06962 -0.06692 0.06438 0.06429 RFO step: Lambda0=6.721752111D-07 Lambda=-2.04998287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05928184 RMS(Int)= 0.00224203 Iteration 2 RMS(Cart)= 0.00244360 RMS(Int)= 0.00008785 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00008782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00000 0.00000 0.00008 0.00008 2.05918 R2 2.05791 0.00004 0.00000 -0.00025 -0.00025 2.05766 R3 2.05346 0.00001 0.00000 -0.00060 -0.00060 2.05285 R4 2.85181 0.00019 0.00000 -0.00022 -0.00022 2.85159 R5 2.06941 -0.00007 0.00000 -0.00001 -0.00001 2.06940 R6 2.93569 0.00005 0.00000 0.00028 0.00025 2.93594 R7 2.67230 0.00091 0.00000 0.00104 0.00115 2.67345 R8 2.49148 0.00073 0.00000 0.02230 0.02223 2.51371 R9 2.84401 0.00022 0.00000 0.00069 0.00069 2.84469 R10 2.58016 0.00076 0.00000 0.00285 0.00285 2.58302 R11 2.40964 0.00081 0.00000 -0.01600 -0.01605 2.39359 R12 2.06944 0.00004 0.00000 0.00071 0.00071 2.07015 R13 2.06044 0.00003 0.00000 0.00021 0.00021 2.06065 R14 2.88177 0.00009 0.00000 -0.00081 -0.00081 2.88096 R15 2.06032 0.00003 0.00000 0.00005 0.00005 2.06037 R16 2.05771 0.00003 0.00000 -0.00010 -0.00010 2.05761 R17 2.05590 0.00001 0.00000 -0.00032 -0.00032 2.05558 R18 2.63411 0.00087 0.00000 0.00020 0.00023 2.63434 R19 1.83161 0.00035 0.00000 -0.00034 -0.00034 1.83127 R20 2.67466 0.00191 0.00000 0.00872 0.00872 2.68338 A1 1.88809 -0.00001 0.00000 0.00046 0.00046 1.88855 A2 1.90357 -0.00001 0.00000 -0.00185 -0.00185 1.90171 A3 1.91153 -0.00005 0.00000 -0.00113 -0.00113 1.91040 A4 1.90622 -0.00005 0.00000 0.00108 0.00108 1.90730 A5 1.91639 0.00010 0.00000 0.00183 0.00183 1.91822 A6 1.93732 0.00002 0.00000 -0.00039 -0.00040 1.93692 A7 1.94274 -0.00003 0.00000 -0.00264 -0.00267 1.94007 A8 2.03820 0.00004 0.00000 0.00162 0.00176 2.03996 A9 1.91568 0.00012 0.00000 0.00256 0.00256 1.91823 A10 1.83381 -0.00002 0.00000 -0.00454 -0.00460 1.82922 A11 1.90421 -0.00005 0.00000 0.00018 0.00025 1.90445 A12 1.82173 -0.00009 0.00000 0.00287 0.00272 1.82445 A13 1.50805 0.00012 0.00000 -0.00220 -0.00245 1.50560 A14 2.05325 -0.00016 0.00000 -0.00980 -0.00969 2.04356 A15 2.06582 0.00002 0.00000 0.00115 0.00115 2.06697 A16 1.97221 -0.00001 0.00000 -0.00370 -0.00371 1.96850 A17 1.93694 0.00008 0.00000 0.01173 0.01184 1.94879 A18 1.89674 -0.00001 0.00000 0.00326 0.00317 1.89992 A19 2.34817 0.00022 0.00000 0.00255 0.00200 2.35017 A20 1.89739 -0.00001 0.00000 -0.00113 -0.00113 1.89625 A21 1.87032 0.00002 0.00000 -0.00299 -0.00299 1.86733 A22 1.98794 0.00000 0.00000 0.00389 0.00389 1.99183 A23 1.86203 0.00001 0.00000 -0.00105 -0.00105 1.86098 A24 1.92046 0.00000 0.00000 0.00064 0.00064 1.92110 A25 1.92090 -0.00002 0.00000 0.00023 0.00024 1.92114 A26 1.93192 0.00001 0.00000 0.00007 0.00007 1.93198 A27 1.92432 0.00001 0.00000 -0.00048 -0.00048 1.92383 A28 1.94340 0.00000 0.00000 0.00144 0.00144 1.94483 A29 1.88622 -0.00001 0.00000 0.00001 0.00001 1.88623 A30 1.88695 -0.00002 0.00000 -0.00131 -0.00131 1.88564 A31 1.88936 0.00000 0.00000 0.00024 0.00024 1.88959 A32 1.83086 0.00029 0.00000 -0.00195 -0.00201 1.82885 A33 1.63696 -0.00051 0.00000 -0.00326 -0.00367 1.63329 A34 1.96772 0.00059 0.00000 -0.01209 -0.01209 1.95563 A35 1.81644 0.00023 0.00000 -0.00723 -0.00723 1.80921 D1 -1.00368 -0.00005 0.00000 -0.05379 -0.05377 -1.05745 D2 1.10171 -0.00006 0.00000 -0.06085 -0.06082 1.04089 D3 -3.11362 -0.00005 0.00000 -0.05401 -0.05405 3.11552 D4 1.06719 -0.00003 0.00000 -0.05281 -0.05280 1.01439 D5 -3.11061 -0.00005 0.00000 -0.05987 -0.05984 3.11273 D6 -1.04275 -0.00004 0.00000 -0.05303 -0.05307 -1.09583 D7 -3.10658 -0.00001 0.00000 -0.05049 -0.05048 3.12612 D8 -1.00120 -0.00003 0.00000 -0.05756 -0.05753 -1.05873 D9 1.06666 -0.00002 0.00000 -0.05071 -0.05076 1.01590 D10 2.64082 0.00000 0.00000 -0.01542 -0.01538 2.62543 D11 -1.65018 0.00003 0.00000 -0.02247 -0.02246 -1.67265 D12 0.68698 -0.00016 0.00000 -0.02781 -0.02777 0.65920 D13 -1.48023 -0.00002 0.00000 -0.02136 -0.02130 -1.50153 D14 0.51196 0.00001 0.00000 -0.02841 -0.02838 0.48357 D15 2.84912 -0.00018 0.00000 -0.03376 -0.03370 2.81542 D16 0.52280 -0.00011 0.00000 -0.02182 -0.02177 0.50102 D17 2.51498 -0.00008 0.00000 -0.02887 -0.02886 2.48613 D18 -1.43104 -0.00027 0.00000 -0.03421 -0.03417 -1.46521 D19 -2.92965 -0.00012 0.00000 -0.00958 -0.00947 -2.93912 D20 1.22050 -0.00013 0.00000 -0.00805 -0.00795 1.21255 D21 -0.73234 -0.00006 0.00000 -0.00433 -0.00412 -0.73647 D22 -0.22319 0.00003 0.00000 0.05641 0.05650 -0.16669 D23 -2.29276 0.00015 0.00000 0.06875 0.06879 -2.22397 D24 1.85476 0.00011 0.00000 0.05842 0.05845 1.91321 D25 1.23821 -0.00010 0.00000 -0.07937 -0.07930 1.15891 D26 -0.76811 -0.00011 0.00000 -0.07603 -0.07597 -0.84408 D27 -2.89692 -0.00010 0.00000 -0.07669 -0.07662 -2.97354 D28 2.95493 -0.00004 0.00000 -0.08924 -0.08932 2.86561 D29 0.94861 -0.00005 0.00000 -0.08591 -0.08599 0.86261 D30 -1.18020 -0.00004 0.00000 -0.08656 -0.08664 -1.26684 D31 -1.17027 0.00006 0.00000 -0.07430 -0.07428 -1.24455 D32 3.10659 0.00004 0.00000 -0.07097 -0.07095 3.03564 D33 0.97779 0.00005 0.00000 -0.07162 -0.07160 0.90618 D34 0.78430 0.00036 0.00000 0.01267 0.01258 0.79688 D35 -0.91755 0.00016 0.00000 0.00786 0.00797 -0.90958 D36 -3.09646 0.00012 0.00000 0.00229 0.00228 -3.09418 D37 -0.19004 -0.00003 0.00000 -0.06104 -0.06103 -0.25106 D38 1.01675 -0.00002 0.00000 -0.03183 -0.03183 0.98492 D39 3.10290 -0.00001 0.00000 -0.03208 -0.03208 3.07082 D40 -1.08280 -0.00001 0.00000 -0.03117 -0.03117 -1.11397 D41 -3.13102 -0.00003 0.00000 -0.03004 -0.03004 3.12213 D42 -1.04487 -0.00002 0.00000 -0.03030 -0.03030 -1.07516 D43 1.05262 -0.00002 0.00000 -0.02938 -0.02938 1.02324 D44 -1.08389 -0.00003 0.00000 -0.03080 -0.03080 -1.11469 D45 1.00226 -0.00002 0.00000 -0.03106 -0.03106 0.97121 D46 3.09975 -0.00002 0.00000 -0.03014 -0.03014 3.06961 D47 0.53925 -0.00006 0.00000 0.02656 0.02654 0.56579 D48 0.77910 0.00063 0.00000 0.13448 0.13448 0.91357 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.204124 0.001800 NO RMS Displacement 0.059261 0.001200 NO Predicted change in Energy=-1.159166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600708 -0.820179 1.491543 2 1 0 -0.935291 -1.243425 2.243520 3 1 0 -2.506522 -0.480509 1.991301 4 1 0 -1.856336 -1.592471 0.771601 5 6 0 -0.919363 0.344285 0.815627 6 1 0 -0.674371 1.131496 1.536375 7 6 0 0.417877 0.046768 0.082793 8 1 0 0.093645 1.047473 -0.731387 9 6 0 1.689711 0.304565 0.845715 10 1 0 1.746095 -0.401466 1.681422 11 1 0 1.602709 1.299599 1.283225 12 6 0 2.953822 0.214263 -0.001689 13 1 0 2.899949 0.899266 -0.848225 14 1 0 3.825833 0.480673 0.593455 15 1 0 3.100641 -0.790944 -0.390589 16 8 0 -1.762005 0.879730 -0.186724 17 8 0 -0.946333 1.747917 -0.910776 18 1 0 -0.719334 -0.608468 -1.913617 19 8 0 0.540285 -1.134586 -0.593790 20 8 0 -0.602615 -1.414590 -1.388604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089672 0.000000 3 H 1.088867 1.764772 0.000000 4 H 1.086323 1.771074 1.773942 0.000000 5 C 1.508997 2.135405 2.140460 2.151949 0.000000 6 H 2.160821 2.491663 2.482397 3.066255 1.095080 7 C 2.609763 2.857342 3.531647 2.886799 1.553632 8 H 3.361604 3.893199 4.063081 3.609807 1.978361 9 C 3.536807 3.352725 4.420077 4.022274 2.609549 10 H 3.378234 2.866126 4.264624 3.901765 2.900071 11 H 3.846913 3.718948 4.533865 4.537711 2.737173 12 C 4.903424 4.721337 5.854065 5.196142 3.960615 13 H 5.356018 5.372065 6.260720 5.608462 4.202803 14 H 5.652091 5.325742 6.555651 6.051174 4.752352 15 H 5.064184 4.840663 6.100004 5.154101 4.347888 16 O 2.394220 3.331265 2.673639 2.653123 1.414727 17 O 3.576935 4.347163 3.977703 3.849245 2.225169 18 H 3.523742 4.210890 4.296370 3.077569 2.897675 19 O 3.005215 3.199921 4.048894 2.796023 2.510794 20 O 3.105602 3.651342 3.990129 2.503986 2.837711 6 7 8 9 10 6 H 0.000000 7 C 2.117202 0.000000 8 H 2.395758 1.330198 0.000000 9 C 2.598020 1.505347 2.363597 0.000000 10 H 2.868740 2.126192 3.263689 1.095476 0.000000 11 H 2.297267 2.101059 2.529725 1.090448 1.752924 12 C 4.046078 2.542874 3.067135 1.524541 2.161155 13 H 4.303024 2.784642 2.812643 2.165128 3.069593 14 H 4.643760 3.473214 4.000712 2.158163 2.507420 15 H 4.653996 2.850100 3.540896 2.172397 2.505937 16 O 2.053144 2.349117 1.941194 3.648436 4.175907 17 O 2.538205 2.396280 1.266631 3.480984 4.311439 18 H 3.864187 2.389191 2.191060 3.775054 4.364114 19 O 3.338880 1.366874 2.231547 2.337629 2.677318 20 O 3.878557 2.311273 2.641679 3.633516 3.995988 11 12 13 14 15 11 H 0.000000 12 C 2.157421 0.000000 13 H 2.527089 1.090301 0.000000 14 H 2.467530 1.088840 1.763781 0.000000 15 H 3.068521 1.087768 1.762532 1.763875 0.000000 16 O 3.695719 4.766142 4.708692 5.656135 5.145682 17 O 3.392970 4.288326 3.939290 5.161607 4.805664 18 H 4.387756 4.221899 4.062946 5.303789 4.116445 19 O 3.252258 2.827568 3.125589 3.848823 2.591294 20 O 4.401017 4.150295 4.232482 5.208813 3.885753 16 17 18 19 20 16 O 0.000000 17 O 1.394031 0.000000 18 H 2.506802 2.570947 0.000000 19 O 3.086051 3.258732 1.898785 0.000000 20 O 2.837711 3.216817 0.969068 1.419984 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592334 -0.562932 1.604038 2 1 0 -0.925453 -0.814798 2.428186 3 1 0 -2.510209 -0.152815 2.022296 4 1 0 -1.824029 -1.467240 1.048482 5 6 0 -0.929605 0.461625 0.716262 6 1 0 -0.708873 1.380469 1.269618 7 6 0 0.420986 0.057055 0.063577 8 1 0 0.083337 0.870669 -0.933144 9 6 0 1.679288 0.488976 0.767985 10 1 0 1.742583 -0.037752 1.726431 11 1 0 1.566453 1.548253 1.000959 12 6 0 2.953436 0.263347 -0.038155 13 1 0 2.893213 0.767393 -1.003073 14 1 0 3.813514 0.661519 0.497847 15 1 0 3.125807 -0.794975 -0.221137 16 8 0 -1.773590 0.770220 -0.376401 17 8 0 -0.969693 1.498005 -1.252414 18 1 0 -0.681853 -1.003506 -1.771414 19 8 0 0.575626 -1.230981 -0.366997 20 8 0 -0.552982 -1.687948 -1.097600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197261 1.1977786 1.1413269 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2919255775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.2798228834 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013105 -0.000172 -0.005768 Ang= 1.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812438629 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000012396 -0.000060285 -0.000065849 2 1 -0.000022630 -0.000013677 0.000101401 3 1 -0.000063208 0.000006490 -0.000029033 4 1 0.000023961 -0.000107144 -0.000103554 5 6 0.000274335 0.000118641 -0.000401293 6 1 -0.000136808 0.000131239 -0.000018851 7 6 -0.000015509 -0.000295722 0.000165938 8 1 -0.000189369 0.000524942 0.000151919 9 6 0.000033085 -0.000161616 -0.000183182 10 1 0.000114238 0.000013374 0.000029799 11 1 -0.000084569 0.000027002 0.000115179 12 6 0.000009142 0.000083724 -0.000056079 13 1 0.000032304 0.000076415 -0.000012119 14 1 0.000046722 -0.000011603 0.000035783 15 1 0.000002454 -0.000042313 -0.000047558 16 8 -0.000335644 0.000285108 0.000441914 17 8 0.000569677 -0.000642298 -0.000172693 18 1 0.000047786 -0.000056475 0.000223659 19 8 -0.000988500 0.000276553 -0.000473586 20 8 0.000670135 -0.000152355 0.000298206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988500 RMS 0.000256738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829145 RMS 0.000149778 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08356 0.00153 0.00163 0.00221 0.00405 Eigenvalues --- 0.00596 0.00901 0.01830 0.02219 0.03016 Eigenvalues --- 0.03355 0.03572 0.03768 0.04359 0.04481 Eigenvalues --- 0.04502 0.04553 0.04971 0.06014 0.07114 Eigenvalues --- 0.07312 0.09495 0.10601 0.10710 0.12129 Eigenvalues --- 0.12311 0.13433 0.14042 0.15259 0.15558 Eigenvalues --- 0.16019 0.17296 0.18802 0.19907 0.20776 Eigenvalues --- 0.23364 0.25357 0.27379 0.27600 0.29563 Eigenvalues --- 0.30066 0.30740 0.31737 0.32644 0.32810 Eigenvalues --- 0.32851 0.33037 0.33131 0.33355 0.33501 Eigenvalues --- 0.33870 0.34439 0.45673 0.48636 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73379 -0.59437 -0.13621 0.12073 0.10837 A19 R6 D48 A33 D26 1 -0.08129 0.06717 0.06321 -0.06217 -0.06139 RFO step: Lambda0=3.072455847D-06 Lambda=-6.92763943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02972977 RMS(Int)= 0.00046499 Iteration 2 RMS(Cart)= 0.00057896 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00006 0.00000 0.00007 0.00007 2.05925 R2 2.05766 0.00004 0.00000 0.00020 0.00020 2.05786 R3 2.05285 0.00014 0.00000 0.00035 0.00035 2.05320 R4 2.85159 0.00011 0.00000 0.00046 0.00046 2.85206 R5 2.06940 0.00005 0.00000 -0.00006 -0.00006 2.06934 R6 2.93594 -0.00005 0.00000 -0.00040 -0.00040 2.93554 R7 2.67345 -0.00012 0.00000 0.00090 0.00092 2.67436 R8 2.51371 -0.00005 0.00000 -0.01001 -0.01002 2.50369 R9 2.84469 0.00007 0.00000 0.00013 0.00013 2.84483 R10 2.58302 -0.00010 0.00000 -0.00038 -0.00038 2.58264 R11 2.39359 -0.00052 0.00000 0.00728 0.00727 2.40086 R12 2.07015 0.00002 0.00000 -0.00037 -0.00037 2.06978 R13 2.06065 0.00008 0.00000 -0.00001 -0.00001 2.06064 R14 2.88096 0.00011 0.00000 0.00078 0.00078 2.88175 R15 2.06037 0.00006 0.00000 0.00009 0.00009 2.06046 R16 2.05761 0.00005 0.00000 0.00016 0.00016 2.05777 R17 2.05558 0.00006 0.00000 0.00028 0.00028 2.05586 R18 2.63434 0.00008 0.00000 0.00060 0.00060 2.63494 R19 1.83127 -0.00018 0.00000 0.00017 0.00017 1.83144 R20 2.68338 -0.00083 0.00000 -0.00267 -0.00267 2.68071 A1 1.88855 -0.00003 0.00000 -0.00022 -0.00022 1.88833 A2 1.90171 -0.00001 0.00000 0.00073 0.00073 1.90244 A3 1.91040 0.00008 0.00000 0.00067 0.00067 1.91107 A4 1.90730 0.00002 0.00000 -0.00050 -0.00050 1.90680 A5 1.91822 -0.00001 0.00000 -0.00069 -0.00069 1.91753 A6 1.93692 -0.00005 0.00000 0.00001 0.00001 1.93693 A7 1.94007 0.00011 0.00000 0.00130 0.00129 1.94136 A8 2.03996 -0.00011 0.00000 -0.00043 -0.00042 2.03954 A9 1.91823 -0.00005 0.00000 -0.00183 -0.00183 1.91640 A10 1.82922 0.00004 0.00000 0.00261 0.00260 1.83182 A11 1.90445 -0.00012 0.00000 -0.00095 -0.00094 1.90351 A12 1.82445 0.00013 0.00000 -0.00073 -0.00075 1.82370 A13 1.50560 -0.00009 0.00000 0.00192 0.00189 1.50749 A14 2.04356 0.00021 0.00000 0.00558 0.00559 2.04916 A15 2.06697 -0.00004 0.00000 -0.00105 -0.00105 2.06592 A16 1.96850 -0.00007 0.00000 -0.00075 -0.00075 1.96775 A17 1.94879 0.00009 0.00000 -0.00334 -0.00333 1.94546 A18 1.89992 -0.00010 0.00000 -0.00222 -0.00223 1.89768 A19 2.35017 0.00006 0.00000 0.00021 0.00013 2.35030 A20 1.89625 0.00006 0.00000 0.00115 0.00115 1.89741 A21 1.86733 -0.00003 0.00000 0.00150 0.00150 1.86882 A22 1.99183 0.00001 0.00000 -0.00241 -0.00241 1.98942 A23 1.86098 -0.00003 0.00000 0.00059 0.00059 1.86157 A24 1.92110 -0.00001 0.00000 -0.00029 -0.00029 1.92081 A25 1.92114 0.00000 0.00000 -0.00030 -0.00029 1.92085 A26 1.93198 0.00001 0.00000 -0.00003 -0.00003 1.93195 A27 1.92383 -0.00001 0.00000 0.00034 0.00034 1.92418 A28 1.94483 0.00002 0.00000 -0.00076 -0.00076 1.94407 A29 1.88623 -0.00002 0.00000 -0.00012 -0.00012 1.88611 A30 1.88564 0.00000 0.00000 0.00073 0.00073 1.88637 A31 1.88959 -0.00001 0.00000 -0.00014 -0.00014 1.88945 A32 1.82885 -0.00024 0.00000 0.00151 0.00149 1.83034 A33 1.63329 0.00019 0.00000 0.00127 0.00120 1.63449 A34 1.95563 0.00070 0.00000 0.00470 0.00470 1.96033 A35 1.80921 -0.00021 0.00000 0.00174 0.00174 1.81095 D1 -1.05745 -0.00002 0.00000 0.02061 0.02061 -1.03684 D2 1.04089 0.00004 0.00000 0.02485 0.02486 1.06574 D3 3.11552 0.00010 0.00000 0.02217 0.02217 3.13768 D4 1.01439 -0.00001 0.00000 0.02034 0.02034 1.03473 D5 3.11273 0.00005 0.00000 0.02458 0.02458 3.13731 D6 -1.09583 0.00011 0.00000 0.02190 0.02189 -1.07393 D7 3.12612 -0.00003 0.00000 0.01926 0.01926 -3.13780 D8 -1.05873 0.00003 0.00000 0.02350 0.02351 -1.03522 D9 1.01590 0.00009 0.00000 0.02082 0.02082 1.03672 D10 2.62543 -0.00002 0.00000 0.00272 0.00272 2.62815 D11 -1.67265 -0.00011 0.00000 0.00374 0.00374 -1.66890 D12 0.65920 -0.00007 0.00000 0.00564 0.00564 0.66485 D13 -1.50153 0.00008 0.00000 0.00616 0.00617 -1.49536 D14 0.48357 -0.00001 0.00000 0.00719 0.00720 0.49077 D15 2.81542 0.00003 0.00000 0.00909 0.00910 2.82452 D16 0.50102 0.00002 0.00000 0.00587 0.00588 0.50690 D17 2.48613 -0.00008 0.00000 0.00690 0.00690 2.49303 D18 -1.46521 -0.00004 0.00000 0.00880 0.00880 -1.45640 D19 -2.93912 0.00022 0.00000 0.00656 0.00658 -2.93255 D20 1.21255 0.00019 0.00000 0.00673 0.00674 1.21928 D21 -0.73647 0.00013 0.00000 0.00450 0.00453 -0.73194 D22 -0.16669 0.00000 0.00000 -0.02005 -0.02004 -0.18673 D23 -2.22397 -0.00018 0.00000 -0.02689 -0.02689 -2.25086 D24 1.91321 -0.00007 0.00000 -0.02088 -0.02089 1.89232 D25 1.15891 0.00009 0.00000 0.04703 0.04704 1.20595 D26 -0.84408 0.00011 0.00000 0.04501 0.04502 -0.79907 D27 -2.97354 0.00012 0.00000 0.04585 0.04586 -2.92768 D28 2.86561 0.00005 0.00000 0.05171 0.05170 2.91731 D29 0.86261 0.00007 0.00000 0.04969 0.04967 0.91229 D30 -1.26684 0.00008 0.00000 0.05053 0.05052 -1.21632 D31 -1.24455 0.00004 0.00000 0.04522 0.04522 -1.19933 D32 3.03564 0.00006 0.00000 0.04319 0.04320 3.07883 D33 0.90618 0.00008 0.00000 0.04404 0.04404 0.95022 D34 0.79688 -0.00023 0.00000 -0.00306 -0.00307 0.79380 D35 -0.90958 -0.00016 0.00000 -0.00292 -0.00291 -0.91249 D36 -3.09418 -0.00007 0.00000 0.00198 0.00198 -3.09220 D37 -0.25106 0.00004 0.00000 0.02325 0.02325 -0.22781 D38 0.98492 0.00000 0.00000 0.01511 0.01511 1.00004 D39 3.07082 -0.00001 0.00000 0.01517 0.01517 3.08598 D40 -1.11397 -0.00002 0.00000 0.01472 0.01472 -1.09925 D41 3.12213 0.00007 0.00000 0.01468 0.01468 3.13681 D42 -1.07516 0.00006 0.00000 0.01473 0.01473 -1.06043 D43 1.02324 0.00006 0.00000 0.01428 0.01428 1.03752 D44 -1.11469 0.00003 0.00000 0.01505 0.01505 -1.09964 D45 0.97121 0.00001 0.00000 0.01510 0.01510 0.98631 D46 3.06961 0.00001 0.00000 0.01465 0.01465 3.08426 D47 0.56579 -0.00010 0.00000 -0.01209 -0.01208 0.55371 D48 0.91357 -0.00020 0.00000 -0.03921 -0.03921 0.87436 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.115128 0.001800 NO RMS Displacement 0.029745 0.001200 NO Predicted change in Energy=-3.416743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609774 -0.807636 1.494075 2 1 0 -0.961346 -1.213850 2.269958 3 1 0 -2.528687 -0.462185 1.965374 4 1 0 -1.845802 -1.594202 0.782669 5 6 0 -0.917315 0.347305 0.812590 6 1 0 -0.674022 1.141021 1.526697 7 6 0 0.421340 0.034848 0.089069 8 1 0 0.113249 1.029257 -0.730435 9 6 0 1.695472 0.282595 0.851625 10 1 0 1.768481 -0.450959 1.661689 11 1 0 1.601094 1.261100 1.323522 12 6 0 2.952657 0.236714 -0.010275 13 1 0 2.888859 0.960189 -0.823525 14 1 0 3.829279 0.478451 0.588766 15 1 0 3.099049 -0.749244 -0.446185 16 8 0 -1.752076 0.876688 -0.200205 17 8 0 -0.927721 1.728450 -0.934473 18 1 0 -0.736590 -0.611272 -1.885771 19 8 0 0.535268 -1.149850 -0.582725 20 8 0 -0.603726 -1.428023 -1.381263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089707 0.000000 3 H 1.088972 1.764746 0.000000 4 H 1.086506 1.771711 1.773862 0.000000 5 C 1.509243 2.136133 2.140259 2.152310 0.000000 6 H 2.161935 2.486042 2.490480 3.067262 1.095046 7 C 2.609453 2.868334 3.531320 2.876599 1.553418 8 H 3.360272 3.897260 4.058523 3.606924 1.976877 9 C 3.539209 3.362989 4.431552 4.008460 2.613880 10 H 3.401164 2.898956 4.307900 3.891366 2.927746 11 H 3.823406 3.686084 4.520705 4.508477 2.727353 12 C 4.916250 4.756366 5.868286 5.196752 3.958032 13 H 5.360427 5.396309 6.257069 5.614427 4.188013 14 H 5.661881 5.351670 6.572943 6.044836 4.753677 15 H 5.093234 4.907147 6.129391 5.164842 4.349496 16 O 2.393279 3.331261 2.661849 2.660850 1.415212 17 O 3.576979 4.350475 3.971283 3.851165 2.227083 18 H 3.496336 4.205198 4.250312 3.052388 2.869265 19 O 3.005231 3.222072 4.043947 2.780511 2.509656 20 O 3.108791 3.674938 3.979735 2.500593 2.839563 6 7 8 9 10 6 H 0.000000 7 C 2.119012 0.000000 8 H 2.393101 1.324898 0.000000 9 C 2.609046 1.505418 2.358781 0.000000 10 H 2.918638 2.126954 3.263907 1.095279 0.000000 11 H 2.287324 2.102234 2.546797 1.090443 1.753146 12 C 4.041393 2.541296 3.034633 1.524956 2.161165 13 H 4.272044 2.788859 2.778030 2.165510 3.069670 14 H 4.647412 3.472827 3.981527 2.158839 2.502370 15 H 4.658480 2.841025 3.486957 2.172333 2.510482 16 O 2.052867 2.348640 1.945214 3.653065 4.198049 17 O 2.542989 2.394972 1.270480 3.487375 4.331211 18 H 3.836585 2.378711 2.179074 3.769253 4.345751 19 O 3.340679 1.366673 2.224505 2.335666 2.654555 20 O 3.880871 2.313575 2.641184 3.632949 3.980148 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.521646 1.090349 0.000000 14 H 2.473301 1.088923 1.763810 0.000000 15 H 3.068749 1.087916 1.763159 1.763971 0.000000 16 O 3.703142 4.751858 4.683351 5.650893 5.122263 17 O 3.422260 4.258727 3.894716 5.148961 4.753133 18 H 4.389773 4.224584 4.091667 5.306410 4.099216 19 O 3.253067 2.845001 3.170117 3.856717 2.598481 20 O 4.405505 4.159185 4.267644 5.212216 3.878873 16 17 18 19 20 16 O 0.000000 17 O 1.394349 0.000000 18 H 2.467057 2.532943 0.000000 19 O 3.079792 3.247872 1.898846 0.000000 20 O 2.832896 3.204359 0.969156 1.418573 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609624 -0.593750 1.581766 2 1 0 -0.962920 -0.860598 2.417245 3 1 0 -2.537956 -0.192095 1.985167 4 1 0 -1.827351 -1.487417 1.003450 5 6 0 -0.927394 0.448430 0.729570 6 1 0 -0.702534 1.349701 1.309462 7 6 0 0.422579 0.045730 0.074959 8 1 0 0.108068 0.891585 -0.895075 9 6 0 1.685556 0.432155 0.797351 10 1 0 1.761335 -0.161451 1.714697 11 1 0 1.572465 1.471817 1.106186 12 6 0 2.951551 0.269203 -0.037032 13 1 0 2.885158 0.852499 -0.955846 14 1 0 3.818747 0.617303 0.522031 15 1 0 3.116408 -0.771248 -0.308777 16 8 0 -1.759894 0.796090 -0.360797 17 8 0 -0.940890 1.532679 -1.215711 18 1 0 -0.706722 -0.925563 -1.779638 19 8 0 0.560134 -1.229051 -0.398123 20 8 0 -0.566938 -1.649111 -1.150193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183903 1.1982012 1.1439281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.4226916576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.4106069789 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.015613 0.001401 0.003829 Ang= -1.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812475161 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000011297 0.000000211 -0.000024859 2 1 0.000000774 0.000010448 0.000011464 3 1 -0.000014022 -0.000003729 -0.000003937 4 1 -0.000006932 -0.000008771 0.000012507 5 6 0.000091093 -0.000020919 0.000023258 6 1 -0.000020797 0.000002640 0.000002536 7 6 -0.000009646 0.000046312 -0.000016789 8 1 0.000047330 -0.000014001 0.000027412 9 6 -0.000014697 -0.000007744 -0.000030678 10 1 0.000016116 -0.000013496 0.000016236 11 1 -0.000004855 -0.000004972 0.000002220 12 6 -0.000015989 -0.000006718 -0.000002237 13 1 0.000003245 0.000015638 0.000001869 14 1 0.000006755 -0.000007595 0.000007545 15 1 0.000003795 -0.000001112 -0.000008279 16 8 0.000027054 0.000160108 -0.000034721 17 8 -0.000129289 -0.000051385 0.000056695 18 1 0.000048667 -0.000078386 -0.000050106 19 8 -0.000040370 -0.000016088 -0.000017854 20 8 0.000023064 -0.000000442 0.000027717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160108 RMS 0.000037502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326174 RMS 0.000046209 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.08405 0.00126 0.00162 0.00222 0.00409 Eigenvalues --- 0.00586 0.00894 0.01828 0.02219 0.03015 Eigenvalues --- 0.03354 0.03568 0.03768 0.04359 0.04481 Eigenvalues --- 0.04502 0.04553 0.04971 0.06016 0.07114 Eigenvalues --- 0.07312 0.09495 0.10601 0.10711 0.12129 Eigenvalues --- 0.12311 0.13434 0.14042 0.15259 0.15558 Eigenvalues --- 0.16019 0.17300 0.18803 0.19907 0.20771 Eigenvalues --- 0.23357 0.25363 0.27379 0.27604 0.29560 Eigenvalues --- 0.30067 0.30751 0.31738 0.32645 0.32810 Eigenvalues --- 0.32851 0.33037 0.33131 0.33353 0.33500 Eigenvalues --- 0.33869 0.34438 0.45672 0.48637 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73391 0.59322 0.13787 -0.12159 -0.10800 A19 R6 D48 A33 D26 1 0.08132 -0.06705 -0.06573 0.06264 0.05943 RFO step: Lambda0=7.560518973D-08 Lambda=-6.02938878D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00782805 RMS(Int)= 0.00007182 Iteration 2 RMS(Cart)= 0.00006894 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00001 0.00000 0.00000 0.00000 2.05925 R2 2.05786 0.00001 0.00000 0.00005 0.00005 2.05791 R3 2.05320 0.00000 0.00000 -0.00008 -0.00008 2.05311 R4 2.85206 0.00002 0.00000 0.00001 0.00001 2.85207 R5 2.06934 0.00000 0.00000 0.00004 0.00004 2.06937 R6 2.93554 0.00003 0.00000 0.00006 0.00006 2.93560 R7 2.67436 0.00003 0.00000 -0.00016 -0.00016 2.67420 R8 2.50369 0.00000 0.00000 0.00211 0.00211 2.50580 R9 2.84483 -0.00002 0.00000 -0.00008 -0.00008 2.84474 R10 2.58264 0.00010 0.00000 0.00058 0.00058 2.58322 R11 2.40086 0.00007 0.00000 -0.00249 -0.00249 2.39837 R12 2.06978 0.00002 0.00000 0.00003 0.00003 2.06981 R13 2.06064 0.00000 0.00000 -0.00011 -0.00011 2.06053 R14 2.88175 0.00000 0.00000 0.00010 0.00010 2.88185 R15 2.06046 0.00001 0.00000 0.00003 0.00003 2.06049 R16 2.05777 0.00001 0.00000 0.00003 0.00003 2.05779 R17 2.05586 0.00000 0.00000 0.00004 0.00004 2.05590 R18 2.63494 -0.00012 0.00000 -0.00118 -0.00118 2.63375 R19 1.83144 -0.00005 0.00000 -0.00023 -0.00023 1.83121 R20 2.68071 -0.00003 0.00000 -0.00042 -0.00042 2.68030 A1 1.88833 0.00000 0.00000 -0.00008 -0.00008 1.88825 A2 1.90244 0.00000 0.00000 0.00027 0.00027 1.90271 A3 1.91107 -0.00001 0.00000 0.00005 0.00005 1.91112 A4 1.90680 -0.00002 0.00000 -0.00026 -0.00026 1.90654 A5 1.91753 0.00000 0.00000 -0.00030 -0.00030 1.91723 A6 1.93693 0.00002 0.00000 0.00032 0.00032 1.93725 A7 1.94136 0.00000 0.00000 -0.00039 -0.00039 1.94097 A8 2.03954 0.00000 0.00000 0.00048 0.00048 2.04003 A9 1.91640 -0.00001 0.00000 -0.00023 -0.00024 1.91617 A10 1.83182 0.00000 0.00000 -0.00029 -0.00029 1.83153 A11 1.90351 -0.00003 0.00000 -0.00007 -0.00007 1.90344 A12 1.82370 0.00003 0.00000 0.00052 0.00052 1.82423 A13 1.50749 -0.00003 0.00000 -0.00063 -0.00063 1.50686 A14 2.04916 -0.00001 0.00000 0.00067 0.00067 2.04983 A15 2.06592 0.00008 0.00000 0.00046 0.00046 2.06638 A16 1.96775 0.00002 0.00000 -0.00046 -0.00046 1.96729 A17 1.94546 0.00006 0.00000 0.00111 0.00111 1.94657 A18 1.89768 -0.00009 0.00000 -0.00097 -0.00097 1.89671 A19 2.35030 -0.00001 0.00000 0.00038 0.00037 2.35068 A20 1.89741 0.00000 0.00000 0.00002 0.00002 1.89743 A21 1.86882 0.00000 0.00000 0.00053 0.00053 1.86935 A22 1.98942 0.00000 0.00000 -0.00039 -0.00039 1.98902 A23 1.86157 0.00000 0.00000 0.00024 0.00024 1.86181 A24 1.92081 0.00000 0.00000 -0.00022 -0.00022 1.92059 A25 1.92085 0.00000 0.00000 -0.00011 -0.00011 1.92074 A26 1.93195 -0.00001 0.00000 -0.00006 -0.00006 1.93190 A27 1.92418 0.00000 0.00000 0.00010 0.00010 1.92427 A28 1.94407 0.00001 0.00000 -0.00004 -0.00004 1.94403 A29 1.88611 0.00000 0.00000 -0.00009 -0.00009 1.88603 A30 1.88637 0.00000 0.00000 0.00022 0.00022 1.88659 A31 1.88945 0.00000 0.00000 -0.00013 -0.00013 1.88932 A32 1.83034 0.00000 0.00000 0.00019 0.00019 1.83053 A33 1.63449 0.00003 0.00000 0.00043 0.00043 1.63492 A34 1.96033 0.00033 0.00000 -0.00111 -0.00111 1.95922 A35 1.81095 0.00003 0.00000 -0.00106 -0.00106 1.80989 D1 -1.03684 -0.00001 0.00000 0.00328 0.00328 -1.03356 D2 1.06574 0.00000 0.00000 0.00294 0.00294 1.06868 D3 3.13768 0.00003 0.00000 0.00378 0.00378 3.14146 D4 1.03473 -0.00001 0.00000 0.00303 0.00303 1.03776 D5 3.13731 -0.00001 0.00000 0.00269 0.00269 3.14000 D6 -1.07393 0.00003 0.00000 0.00353 0.00353 -1.07040 D7 -3.13780 -0.00001 0.00000 0.00271 0.00271 -3.13509 D8 -1.03522 0.00000 0.00000 0.00237 0.00237 -1.03285 D9 1.03672 0.00003 0.00000 0.00321 0.00321 1.03993 D10 2.62815 0.00001 0.00000 -0.00155 -0.00155 2.62660 D11 -1.66890 0.00001 0.00000 -0.00231 -0.00231 -1.67121 D12 0.66485 -0.00005 0.00000 -0.00254 -0.00254 0.66231 D13 -1.49536 0.00001 0.00000 -0.00196 -0.00196 -1.49732 D14 0.49077 0.00001 0.00000 -0.00272 -0.00272 0.48805 D15 2.82452 -0.00005 0.00000 -0.00295 -0.00295 2.82157 D16 0.50690 -0.00001 0.00000 -0.00194 -0.00194 0.50496 D17 2.49303 0.00000 0.00000 -0.00270 -0.00270 2.49033 D18 -1.45640 -0.00007 0.00000 -0.00293 -0.00293 -1.45934 D19 -2.93255 -0.00001 0.00000 0.00031 0.00031 -2.93224 D20 1.21928 0.00001 0.00000 0.00098 0.00099 1.22027 D21 -0.73194 0.00000 0.00000 0.00109 0.00109 -0.73085 D22 -0.18673 -0.00002 0.00000 0.00271 0.00271 -0.18402 D23 -2.25086 0.00000 0.00000 0.00232 0.00232 -2.24853 D24 1.89232 0.00006 0.00000 0.00311 0.00311 1.89543 D25 1.20595 0.00003 0.00000 0.01098 0.01099 1.21694 D26 -0.79907 0.00002 0.00000 0.01042 0.01042 -0.78864 D27 -2.92768 0.00003 0.00000 0.01044 0.01044 -2.91724 D28 2.91731 -0.00001 0.00000 0.01027 0.01027 2.92758 D29 0.91229 -0.00001 0.00000 0.00971 0.00971 0.92200 D30 -1.21632 -0.00001 0.00000 0.00972 0.00972 -1.20660 D31 -1.19933 0.00001 0.00000 0.01066 0.01066 -1.18867 D32 3.07883 0.00001 0.00000 0.01010 0.01010 3.08893 D33 0.95022 0.00001 0.00000 0.01011 0.01011 0.96034 D34 0.79380 0.00005 0.00000 0.00061 0.00061 0.79442 D35 -0.91249 0.00002 0.00000 0.00051 0.00051 -0.91198 D36 -3.09220 0.00002 0.00000 0.00103 0.00103 -3.09117 D37 -0.22781 0.00002 0.00000 -0.00219 -0.00219 -0.23000 D38 1.00004 0.00001 0.00000 0.00450 0.00450 1.00453 D39 3.08598 0.00000 0.00000 0.00441 0.00441 3.09040 D40 -1.09925 0.00000 0.00000 0.00428 0.00428 -1.09497 D41 3.13681 0.00001 0.00000 0.00407 0.00407 3.14088 D42 -1.06043 0.00001 0.00000 0.00399 0.00399 -1.05644 D43 1.03752 0.00001 0.00000 0.00386 0.00386 1.04138 D44 -1.09964 0.00001 0.00000 0.00416 0.00416 -1.09548 D45 0.98631 0.00000 0.00000 0.00408 0.00408 0.99039 D46 3.08426 0.00000 0.00000 0.00395 0.00395 3.08821 D47 0.55371 -0.00002 0.00000 0.00019 0.00019 0.55389 D48 0.87436 0.00016 0.00000 0.02550 0.02550 0.89986 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.028549 0.001800 NO RMS Displacement 0.007837 0.001200 NO Predicted change in Energy=-2.982759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613635 -0.804285 1.495627 2 1 0 -0.968213 -1.210361 2.274085 3 1 0 -2.533026 -0.455823 1.963825 4 1 0 -1.849837 -1.591607 0.785184 5 6 0 -0.917018 0.348065 0.813973 6 1 0 -0.671398 1.140960 1.528225 7 6 0 0.421104 0.031601 0.091140 8 1 0 0.114299 1.026344 -0.730241 9 6 0 1.696174 0.278449 0.852332 10 1 0 1.773771 -0.460566 1.657009 11 1 0 1.600255 1.253389 1.331117 12 6 0 2.951181 0.242273 -0.013295 13 1 0 2.884744 0.974068 -0.818873 14 1 0 3.829270 0.478484 0.585826 15 1 0 3.097139 -0.739144 -0.459529 16 8 0 -1.750107 0.880134 -0.198673 17 8 0 -0.923421 1.728236 -0.933367 18 1 0 -0.721482 -0.624026 -1.898883 19 8 0 0.533630 -1.155030 -0.578097 20 8 0 -0.605739 -1.431764 -1.376207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089709 0.000000 3 H 1.088997 1.764718 0.000000 4 H 1.086461 1.771846 1.773682 0.000000 5 C 1.509250 2.136174 2.140065 2.152512 0.000000 6 H 2.161678 2.484577 2.491009 3.067206 1.095066 7 C 2.609876 2.870179 3.531489 2.876399 1.553450 8 H 3.360275 3.898803 4.057480 3.606662 1.976936 9 C 3.541324 3.367031 4.434040 4.009465 2.614401 10 H 3.408622 2.908858 4.317715 3.894851 2.933418 11 H 3.819709 3.681887 4.517272 4.505018 2.724650 12 C 4.920332 4.764861 5.871360 5.201005 3.957086 13 H 5.362356 5.402166 6.256215 5.618892 4.184670 14 H 5.665549 5.358942 6.576520 6.047914 4.753558 15 H 5.100811 4.921563 6.136096 5.171902 4.349401 16 O 2.393019 3.331075 2.659725 2.662221 1.415127 17 O 3.576321 4.350300 3.969214 3.851366 2.226681 18 H 3.514417 4.221176 4.269718 3.068161 2.888387 19 O 3.005678 3.223901 4.044086 2.780296 2.510285 20 O 3.107574 3.674921 3.977777 2.498988 2.839291 6 7 8 9 10 6 H 0.000000 7 C 2.118833 0.000000 8 H 2.393977 1.326013 0.000000 9 C 2.608861 1.505374 2.359282 0.000000 10 H 2.925803 2.126942 3.265534 1.095295 0.000000 11 H 2.282959 2.102548 2.551238 1.090387 1.753270 12 C 4.038192 2.540980 3.029303 1.525011 2.161063 13 H 4.264137 2.790321 2.772356 2.165527 3.069597 14 H 4.645751 3.472753 3.979095 2.158966 2.500864 15 H 4.657019 2.838741 3.476718 2.172367 2.511701 16 O 2.052759 2.349075 1.944210 3.652874 4.202231 17 O 2.543195 2.394980 1.269163 3.486098 4.333099 18 H 3.855224 2.386533 2.188144 3.772096 4.347111 19 O 3.340697 1.366980 2.226517 2.335059 2.648760 20 O 3.880586 2.312780 2.641594 3.631806 3.975638 11 12 13 14 15 11 H 0.000000 12 C 2.157498 0.000000 13 H 2.519998 1.090363 0.000000 14 H 2.474761 1.088936 1.763777 0.000000 15 H 3.068756 1.087938 1.763330 1.763916 0.000000 16 O 3.701959 4.747982 4.677106 5.648558 5.117216 17 O 3.423785 4.250547 3.883813 5.143724 4.741033 18 H 4.398642 4.218337 4.089645 5.300816 4.082507 19 O 3.253194 2.848861 3.181002 3.858021 2.599731 20 O 4.405231 4.160722 4.275760 5.212285 3.877025 16 17 18 19 20 16 O 0.000000 17 O 1.393723 0.000000 18 H 2.492244 2.550713 0.000000 19 O 3.082419 3.249991 1.897827 0.000000 20 O 2.835672 3.206654 0.969034 1.418352 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617162 -0.595194 1.575636 2 1 0 -0.975410 -0.865472 2.413830 3 1 0 -2.546471 -0.191943 1.975248 4 1 0 -1.834609 -1.486926 0.994320 5 6 0 -0.928169 0.447360 0.729347 6 1 0 -0.701424 1.345330 1.313645 7 6 0 0.422318 0.042366 0.077141 8 1 0 0.111764 0.892469 -0.891977 9 6 0 1.685102 0.423736 0.802458 10 1 0 1.763262 -0.179818 1.713109 11 1 0 1.570651 1.459754 1.122633 12 6 0 2.950394 0.272119 -0.035223 13 1 0 2.883500 0.868568 -0.945534 14 1 0 3.818272 0.611813 0.527961 15 1 0 3.114588 -0.764481 -0.321770 16 8 0 -1.756537 0.802827 -0.361540 17 8 0 -0.932820 1.538571 -1.211619 18 1 0 -0.688352 -0.931985 -1.797049 19 8 0 0.558401 -1.232127 -0.398025 20 8 0 -0.567877 -1.646726 -1.153887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163529 1.1991091 1.1434329 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3625937561 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3505080460 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001560 0.000959 0.000715 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812477949 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000004410 0.000006399 -0.000000606 2 1 0.000002285 -0.000005322 -0.000000729 3 1 -0.000002469 -0.000001080 0.000002865 4 1 -0.000005976 -0.000011912 0.000002656 5 6 0.000056571 -0.000044769 0.000027025 6 1 -0.000021345 0.000010275 -0.000006492 7 6 0.000015932 0.000025252 -0.000022357 8 1 -0.000033833 0.000027632 -0.000002415 9 6 0.000001342 -0.000011449 -0.000005619 10 1 -0.000004181 0.000006857 0.000012827 11 1 0.000009715 0.000009265 -0.000002015 12 6 0.000000503 -0.000011074 -0.000000515 13 1 -0.000000313 0.000003919 -0.000003170 14 1 0.000003141 0.000001163 0.000001315 15 1 0.000001097 -0.000005315 -0.000000212 16 8 -0.000086453 -0.000047743 0.000032739 17 8 0.000118543 0.000092054 -0.000043114 18 1 -0.000019964 -0.000010358 0.000046972 19 8 -0.000020765 0.000038851 0.000046397 20 8 -0.000009419 -0.000072644 -0.000085553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118543 RMS 0.000033068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179221 RMS 0.000026827 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08421 0.00069 0.00168 0.00224 0.00381 Eigenvalues --- 0.00703 0.00933 0.01849 0.02217 0.03016 Eigenvalues --- 0.03354 0.03567 0.03768 0.04359 0.04481 Eigenvalues --- 0.04502 0.04553 0.04970 0.06015 0.07114 Eigenvalues --- 0.07313 0.09501 0.10611 0.10714 0.12129 Eigenvalues --- 0.12311 0.13434 0.14043 0.15260 0.15561 Eigenvalues --- 0.16019 0.17304 0.18806 0.19910 0.20790 Eigenvalues --- 0.23361 0.25381 0.27380 0.27606 0.29561 Eigenvalues --- 0.30066 0.30758 0.31740 0.32647 0.32809 Eigenvalues --- 0.32850 0.33035 0.33130 0.33350 0.33499 Eigenvalues --- 0.33870 0.34439 0.45667 0.48643 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73436 0.59310 0.13741 -0.12169 -0.10800 A19 R6 D26 A33 D25 1 0.08139 -0.06685 0.06392 0.06278 0.06005 RFO step: Lambda0=4.234095769D-08 Lambda=-1.37092569D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178105 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00001 0.00001 2.05926 R2 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05311 0.00001 0.00000 0.00001 0.00001 2.05313 R4 2.85207 0.00002 0.00000 0.00004 0.00004 2.85211 R5 2.06937 0.00000 0.00000 -0.00006 -0.00006 2.06931 R6 2.93560 -0.00001 0.00000 -0.00006 -0.00006 2.93553 R7 2.67420 0.00004 0.00000 0.00032 0.00032 2.67452 R8 2.50580 0.00002 0.00000 -0.00045 -0.00045 2.50535 R9 2.84474 0.00001 0.00000 0.00010 0.00010 2.84485 R10 2.58322 0.00003 0.00000 -0.00013 -0.00013 2.58309 R11 2.39837 -0.00004 0.00000 0.00062 0.00062 2.39899 R12 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R13 2.06053 0.00001 0.00000 0.00003 0.00003 2.06057 R14 2.88185 0.00000 0.00000 -0.00001 -0.00001 2.88184 R15 2.06049 0.00001 0.00000 0.00001 0.00001 2.06050 R16 2.05779 0.00000 0.00000 0.00001 0.00001 2.05780 R17 2.05590 0.00000 0.00000 0.00000 0.00000 2.05591 R18 2.63375 0.00012 0.00000 0.00048 0.00048 2.63424 R19 1.83121 -0.00003 0.00000 -0.00009 -0.00009 1.83112 R20 2.68030 0.00006 0.00000 0.00031 0.00031 2.68060 A1 1.88825 0.00000 0.00000 -0.00001 -0.00001 1.88824 A2 1.90271 -0.00001 0.00000 -0.00017 -0.00017 1.90254 A3 1.91112 0.00000 0.00000 -0.00012 -0.00012 1.91100 A4 1.90654 -0.00001 0.00000 0.00002 0.00002 1.90656 A5 1.91723 0.00000 0.00000 0.00002 0.00002 1.91725 A6 1.93725 0.00001 0.00000 0.00025 0.00025 1.93751 A7 1.94097 0.00000 0.00000 -0.00003 -0.00003 1.94094 A8 2.04003 -0.00001 0.00000 0.00015 0.00015 2.04017 A9 1.91617 0.00002 0.00000 0.00025 0.00025 1.91642 A10 1.83153 0.00001 0.00000 0.00034 0.00033 1.83187 A11 1.90344 -0.00002 0.00000 -0.00037 -0.00037 1.90307 A12 1.82423 0.00000 0.00000 -0.00039 -0.00039 1.82384 A13 1.50686 0.00001 0.00000 0.00036 0.00036 1.50721 A14 2.04983 0.00001 0.00000 -0.00001 -0.00001 2.04981 A15 2.06638 -0.00001 0.00000 -0.00026 -0.00026 2.06613 A16 1.96729 -0.00003 0.00000 -0.00079 -0.00079 1.96650 A17 1.94657 0.00003 0.00000 0.00085 0.00085 1.94742 A18 1.89671 -0.00001 0.00000 -0.00006 -0.00006 1.89665 A19 2.35068 0.00003 0.00000 -0.00024 -0.00025 2.35043 A20 1.89743 0.00000 0.00000 0.00007 0.00007 1.89749 A21 1.86935 0.00000 0.00000 -0.00012 -0.00012 1.86923 A22 1.98902 0.00000 0.00000 0.00003 0.00003 1.98905 A23 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86179 A24 1.92059 0.00000 0.00000 0.00010 0.00010 1.92069 A25 1.92074 0.00000 0.00000 -0.00007 -0.00007 1.92067 A26 1.93190 0.00000 0.00000 -0.00003 -0.00003 1.93186 A27 1.92427 0.00000 0.00000 -0.00003 -0.00003 1.92424 A28 1.94403 0.00000 0.00000 0.00004 0.00004 1.94407 A29 1.88603 0.00000 0.00000 -0.00001 -0.00001 1.88602 A30 1.88659 0.00000 0.00000 0.00002 0.00002 1.88661 A31 1.88932 0.00000 0.00000 0.00002 0.00002 1.88934 A32 1.83053 -0.00002 0.00000 -0.00049 -0.00049 1.83004 A33 1.63492 -0.00003 0.00000 -0.00049 -0.00049 1.63443 A34 1.95922 0.00018 0.00000 0.00090 0.00090 1.96012 A35 1.80989 0.00000 0.00000 0.00038 0.00038 1.81027 D1 -1.03356 -0.00001 0.00000 -0.00033 -0.00033 -1.03389 D2 1.06868 0.00000 0.00000 0.00021 0.00021 1.06889 D3 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D4 1.03776 -0.00001 0.00000 -0.00040 -0.00040 1.03736 D5 3.14000 0.00000 0.00000 0.00014 0.00014 3.14014 D6 -1.07040 0.00000 0.00000 -0.00008 -0.00008 -1.07048 D7 -3.13509 -0.00001 0.00000 -0.00020 -0.00020 -3.13529 D8 -1.03285 0.00000 0.00000 0.00034 0.00034 -1.03251 D9 1.03993 0.00000 0.00000 0.00012 0.00012 1.04005 D10 2.62660 0.00002 0.00000 0.00009 0.00009 2.62670 D11 -1.67121 -0.00001 0.00000 -0.00061 -0.00061 -1.67182 D12 0.66231 -0.00002 0.00000 -0.00104 -0.00104 0.66127 D13 -1.49732 0.00002 0.00000 0.00041 0.00041 -1.49691 D14 0.48805 0.00000 0.00000 -0.00029 -0.00029 0.48776 D15 2.82157 -0.00002 0.00000 -0.00072 -0.00072 2.82085 D16 0.50496 0.00001 0.00000 -0.00002 -0.00002 0.50494 D17 2.49033 -0.00002 0.00000 -0.00073 -0.00073 2.48960 D18 -1.45934 -0.00003 0.00000 -0.00116 -0.00116 -1.46049 D19 -2.93224 0.00000 0.00000 -0.00151 -0.00151 -2.93375 D20 1.22027 0.00000 0.00000 -0.00139 -0.00139 1.21888 D21 -0.73085 0.00000 0.00000 -0.00143 -0.00143 -0.73228 D22 -0.18402 0.00001 0.00000 0.00231 0.00231 -0.18171 D23 -2.24853 0.00000 0.00000 0.00229 0.00229 -2.24625 D24 1.89543 0.00001 0.00000 0.00230 0.00230 1.89773 D25 1.21694 -0.00001 0.00000 -0.00120 -0.00120 1.21573 D26 -0.78864 -0.00001 0.00000 -0.00115 -0.00115 -0.78980 D27 -2.91724 -0.00001 0.00000 -0.00100 -0.00100 -2.91824 D28 2.92758 -0.00001 0.00000 -0.00123 -0.00123 2.92635 D29 0.92200 -0.00001 0.00000 -0.00118 -0.00118 0.92082 D30 -1.20660 -0.00001 0.00000 -0.00103 -0.00103 -1.20763 D31 -1.18867 0.00000 0.00000 -0.00072 -0.00072 -1.18939 D32 3.08893 0.00000 0.00000 -0.00067 -0.00067 3.08826 D33 0.96034 0.00000 0.00000 -0.00052 -0.00052 0.95981 D34 0.79442 -0.00002 0.00000 -0.00042 -0.00042 0.79399 D35 -0.91198 -0.00005 0.00000 -0.00125 -0.00125 -0.91323 D36 -3.09117 -0.00002 0.00000 -0.00079 -0.00079 -3.09196 D37 -0.23000 -0.00002 0.00000 -0.00331 -0.00331 -0.23332 D38 1.00453 0.00000 0.00000 0.00039 0.00039 1.00492 D39 3.09040 0.00000 0.00000 0.00033 0.00033 3.09073 D40 -1.09497 0.00000 0.00000 0.00036 0.00036 -1.09461 D41 3.14088 0.00000 0.00000 0.00057 0.00057 3.14145 D42 -1.05644 0.00000 0.00000 0.00052 0.00052 -1.05593 D43 1.04138 0.00000 0.00000 0.00054 0.00054 1.04192 D44 -1.09548 0.00000 0.00000 0.00057 0.00057 -1.09491 D45 0.99039 0.00000 0.00000 0.00051 0.00051 0.99090 D46 3.08821 0.00000 0.00000 0.00054 0.00054 3.08875 D47 0.55389 0.00001 0.00000 0.00223 0.00223 0.55613 D48 0.89986 -0.00007 0.00000 -0.00861 -0.00861 0.89125 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010259 0.001800 NO RMS Displacement 0.001783 0.001200 NO Predicted change in Energy=-6.642930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613697 -0.804873 1.494458 2 1 0 -0.968441 -1.211124 2.272971 3 1 0 -2.533244 -0.456643 1.962525 4 1 0 -1.849600 -1.592149 0.783855 5 6 0 -0.916887 0.347785 0.813480 6 1 0 -0.671885 1.140529 1.528064 7 6 0 0.421358 0.031834 0.090722 8 1 0 0.115126 1.026826 -0.730187 9 6 0 1.696335 0.279154 0.852026 10 1 0 1.773612 -0.459043 1.657485 11 1 0 1.600384 1.254601 1.329810 12 6 0 2.951555 0.242098 -0.013244 13 1 0 2.885557 0.973519 -0.819205 14 1 0 3.829543 0.478369 0.586013 15 1 0 3.097345 -0.739592 -0.458935 16 8 0 -1.749485 0.880484 -0.199472 17 8 0 -0.922150 1.730388 -0.931836 18 1 0 -0.726911 -0.623898 -1.893541 19 8 0 0.534199 -1.154993 -0.577976 20 8 0 -0.605022 -1.433875 -1.375837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089715 0.000000 3 H 1.088998 1.764717 0.000000 4 H 1.086467 1.771747 1.773698 0.000000 5 C 1.509269 2.136111 2.140097 2.152713 0.000000 6 H 2.161649 2.484573 2.490857 3.067310 1.095034 7 C 2.609982 2.870313 3.531562 2.876631 1.553417 8 H 3.360506 3.898910 4.057739 3.607146 1.977134 9 C 3.541772 3.367646 4.434404 4.009997 2.614408 10 H 3.408818 2.909175 4.317645 3.895487 2.932934 11 H 3.820845 3.683505 4.518358 4.506045 2.724989 12 C 4.920451 4.764976 5.871534 5.201049 3.957207 13 H 5.362743 5.402548 6.256740 5.619090 4.185187 14 H 5.665761 5.359184 6.576784 6.048045 4.753671 15 H 5.100386 4.921003 6.135720 5.171426 4.349195 16 O 2.393380 3.331341 2.660154 2.662869 1.415295 17 O 3.576687 4.350336 3.969390 3.852663 2.226600 18 H 3.506804 4.214617 4.261462 3.060456 2.882398 19 O 3.005167 3.223194 4.043642 2.779961 2.510009 20 O 3.106713 3.673622 3.977145 2.497658 2.839839 6 7 8 9 10 6 H 0.000000 7 C 2.119041 0.000000 8 H 2.394162 1.325775 0.000000 9 C 2.609111 1.505429 2.358524 0.000000 10 H 2.925036 2.127039 3.264867 1.095294 0.000000 11 H 2.283752 2.102522 2.549796 1.090404 1.753270 12 C 4.038827 2.541046 3.029048 1.525005 2.161130 13 H 4.265321 2.790522 2.772373 2.165504 3.069634 14 H 4.646371 3.472813 3.978703 2.158940 2.500729 15 H 4.657265 2.838684 3.476700 2.172393 2.512014 16 O 2.052614 2.348826 1.944184 3.652523 4.201766 17 O 2.541982 2.394937 1.269490 3.484926 4.331896 18 H 3.850144 2.384493 2.187992 3.771706 4.346214 19 O 3.340578 1.366912 2.226909 2.335004 2.649108 20 O 3.881323 2.313559 2.643961 3.632367 3.976083 11 12 13 14 15 11 H 0.000000 12 C 2.157456 0.000000 13 H 2.519711 1.090370 0.000000 14 H 2.474857 1.088942 1.763780 0.000000 15 H 3.068763 1.087939 1.763348 1.763933 0.000000 16 O 3.701390 4.747841 4.677216 5.648384 5.117005 17 O 3.421198 4.250224 3.883835 5.142956 4.741390 18 H 4.397164 4.220969 4.093393 5.303249 4.086125 19 O 3.253082 2.848578 3.180824 3.857724 2.599317 20 O 4.405933 4.161104 4.276626 5.212571 3.876888 16 17 18 19 20 16 O 0.000000 17 O 1.393979 0.000000 18 H 2.485698 2.550619 0.000000 19 O 3.082474 3.251399 1.898202 0.000000 20 O 2.837233 3.210961 0.968988 1.418514 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617708 -0.601852 1.572240 2 1 0 -0.976186 -0.875692 2.409461 3 1 0 -2.547101 -0.200248 1.973313 4 1 0 -1.835006 -1.491236 0.987272 5 6 0 -0.928325 0.444290 0.730675 6 1 0 -0.702047 1.339816 1.318833 7 6 0 0.422217 0.042125 0.076913 8 1 0 0.112403 0.896398 -0.888443 9 6 0 1.684956 0.420903 0.803780 10 1 0 1.762646 -0.185303 1.712707 11 1 0 1.570660 1.456029 1.126938 12 6 0 2.950457 0.271521 -0.033975 13 1 0 2.884139 0.871120 -0.942264 14 1 0 3.818283 0.608927 0.530675 15 1 0 3.114296 -0.764169 -0.323998 16 8 0 -1.756120 0.804761 -0.359223 17 8 0 -0.931652 1.545818 -1.204364 18 1 0 -0.694341 -0.923993 -1.795444 19 8 0 0.558386 -1.230631 -0.402671 20 8 0 -0.567779 -1.644145 -1.159598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0156092 1.1996033 1.1428558 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3387073540 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3266206904 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001991 0.000063 0.000099 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812477908 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000000345 -0.000000488 -0.000003212 2 1 0.000000790 0.000000500 0.000000297 3 1 0.000001283 0.000003930 0.000001969 4 1 -0.000006514 0.000004122 0.000008280 5 6 -0.000015515 -0.000002876 -0.000016155 6 1 -0.000000421 0.000002344 -0.000000559 7 6 0.000007866 -0.000013314 0.000007430 8 1 0.000009331 0.000010958 0.000014937 9 6 0.000001089 -0.000005861 -0.000001620 10 1 -0.000005349 0.000002208 0.000002723 11 1 0.000004794 0.000001877 -0.000003375 12 6 0.000001166 -0.000007021 0.000001185 13 1 -0.000000242 -0.000003491 -0.000002694 14 1 -0.000000092 0.000000683 -0.000001024 15 1 0.000000448 -0.000002712 0.000001965 16 8 -0.000006598 0.000053348 0.000052903 17 8 -0.000017899 -0.000041330 -0.000024526 18 1 0.000022251 -0.000023708 -0.000039597 19 8 -0.000008841 0.000008225 -0.000019987 20 8 0.000012110 0.000012606 0.000021060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053348 RMS 0.000015188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103404 RMS 0.000019059 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08457 0.00116 0.00174 0.00195 0.00289 Eigenvalues --- 0.00754 0.01349 0.02103 0.02289 0.03076 Eigenvalues --- 0.03357 0.03603 0.03772 0.04358 0.04482 Eigenvalues --- 0.04502 0.04553 0.04978 0.06014 0.07116 Eigenvalues --- 0.07323 0.09538 0.10649 0.10719 0.12129 Eigenvalues --- 0.12311 0.13451 0.14043 0.15260 0.15578 Eigenvalues --- 0.16019 0.17311 0.18807 0.19914 0.20871 Eigenvalues --- 0.23374 0.25398 0.27380 0.27608 0.29570 Eigenvalues --- 0.30069 0.30837 0.31741 0.32650 0.32812 Eigenvalues --- 0.32851 0.33038 0.33132 0.33357 0.33501 Eigenvalues --- 0.33870 0.34440 0.45671 0.48936 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73456 0.59245 0.13746 -0.12227 -0.10821 A19 R6 D26 A33 D25 1 0.08208 -0.06709 0.06411 0.06302 0.06022 RFO step: Lambda0=3.224242137D-09 Lambda=-7.95530523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230938 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 0.00001 0.00001 2.05927 R2 2.05791 0.00000 0.00000 0.00000 0.00000 2.05790 R3 2.05313 0.00000 0.00000 -0.00002 -0.00002 2.05311 R4 2.85211 0.00000 0.00000 0.00000 0.00000 2.85211 R5 2.06931 0.00000 0.00000 0.00003 0.00003 2.06934 R6 2.93553 0.00003 0.00000 0.00007 0.00007 2.93561 R7 2.67452 -0.00002 0.00000 -0.00013 -0.00013 2.67439 R8 2.50535 0.00000 0.00000 0.00045 0.00045 2.50581 R9 2.84485 0.00000 0.00000 0.00002 0.00002 2.84487 R10 2.58309 0.00002 0.00000 0.00005 0.00005 2.58314 R11 2.39899 0.00002 0.00000 -0.00078 -0.00078 2.39821 R12 2.06981 0.00000 0.00000 0.00003 0.00003 2.06983 R13 2.06057 0.00000 0.00000 0.00002 0.00002 2.06058 R14 2.88184 0.00000 0.00000 -0.00004 -0.00004 2.88180 R15 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R16 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R17 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R18 2.63424 -0.00001 0.00000 -0.00014 -0.00014 2.63410 R19 1.83112 0.00000 0.00000 -0.00005 -0.00005 1.83108 R20 2.68060 -0.00002 0.00000 -0.00010 -0.00010 2.68050 A1 1.88824 0.00000 0.00000 -0.00001 -0.00001 1.88823 A2 1.90254 0.00000 0.00000 -0.00004 -0.00004 1.90250 A3 1.91100 0.00000 0.00000 0.00003 0.00003 1.91103 A4 1.90656 0.00000 0.00000 0.00000 0.00000 1.90656 A5 1.91725 0.00000 0.00000 -0.00001 -0.00001 1.91724 A6 1.93751 0.00001 0.00000 0.00003 0.00003 1.93754 A7 1.94094 0.00000 0.00000 -0.00012 -0.00012 1.94082 A8 2.04017 0.00001 0.00000 0.00006 0.00006 2.04023 A9 1.91642 -0.00001 0.00000 0.00000 0.00000 1.91641 A10 1.83187 -0.00001 0.00000 -0.00021 -0.00021 1.83165 A11 1.90307 0.00000 0.00000 -0.00001 -0.00001 1.90306 A12 1.82384 0.00002 0.00000 0.00031 0.00031 1.82415 A13 1.50721 -0.00001 0.00000 -0.00002 -0.00003 1.50719 A14 2.04981 -0.00002 0.00000 -0.00045 -0.00045 2.04936 A15 2.06613 0.00005 0.00000 0.00019 0.00019 2.06631 A16 1.96650 0.00001 0.00000 -0.00023 -0.00023 1.96627 A17 1.94742 0.00000 0.00000 0.00038 0.00038 1.94780 A18 1.89665 -0.00003 0.00000 0.00013 0.00013 1.89678 A19 2.35043 -0.00001 0.00000 0.00016 0.00016 2.35059 A20 1.89749 0.00000 0.00000 0.00002 0.00002 1.89751 A21 1.86923 0.00000 0.00000 -0.00016 -0.00016 1.86907 A22 1.98905 0.00000 0.00000 0.00019 0.00019 1.98925 A23 1.86179 0.00000 0.00000 -0.00010 -0.00010 1.86168 A24 1.92069 0.00000 0.00000 0.00007 0.00007 1.92076 A25 1.92067 0.00000 0.00000 -0.00004 -0.00004 1.92063 A26 1.93186 0.00000 0.00000 -0.00001 -0.00001 1.93185 A27 1.92424 0.00000 0.00000 -0.00004 -0.00004 1.92420 A28 1.94407 0.00000 0.00000 0.00008 0.00008 1.94415 A29 1.88602 0.00000 0.00000 -0.00003 -0.00003 1.88599 A30 1.88661 0.00000 0.00000 -0.00001 -0.00001 1.88660 A31 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A32 1.83004 0.00000 0.00000 0.00001 0.00001 1.83005 A33 1.63443 0.00002 0.00000 0.00006 0.00006 1.63450 A34 1.96012 0.00010 0.00000 -0.00042 -0.00042 1.95970 A35 1.81027 0.00002 0.00000 -0.00026 -0.00026 1.81001 D1 -1.03389 0.00000 0.00000 -0.00119 -0.00119 -1.03508 D2 1.06889 -0.00001 0.00000 -0.00153 -0.00153 1.06736 D3 3.14145 0.00001 0.00000 -0.00109 -0.00109 3.14036 D4 1.03736 0.00000 0.00000 -0.00119 -0.00119 1.03617 D5 3.14014 -0.00001 0.00000 -0.00153 -0.00153 3.13860 D6 -1.07048 0.00001 0.00000 -0.00109 -0.00109 -1.07157 D7 -3.13529 0.00000 0.00000 -0.00118 -0.00118 -3.13647 D8 -1.03251 -0.00001 0.00000 -0.00152 -0.00152 -1.03403 D9 1.04005 0.00001 0.00000 -0.00108 -0.00108 1.03897 D10 2.62670 0.00000 0.00000 -0.00119 -0.00119 2.62551 D11 -1.67182 0.00001 0.00000 -0.00154 -0.00154 -1.67336 D12 0.66127 -0.00001 0.00000 -0.00164 -0.00164 0.65962 D13 -1.49691 0.00000 0.00000 -0.00148 -0.00148 -1.49839 D14 0.48776 0.00001 0.00000 -0.00183 -0.00183 0.48593 D15 2.82085 -0.00001 0.00000 -0.00193 -0.00193 2.81892 D16 0.50494 0.00000 0.00000 -0.00145 -0.00145 0.50348 D17 2.48960 0.00000 0.00000 -0.00180 -0.00180 2.48780 D18 -1.46049 -0.00001 0.00000 -0.00190 -0.00190 -1.46240 D19 -2.93375 0.00001 0.00000 0.00046 0.00046 -2.93328 D20 1.21888 0.00002 0.00000 0.00062 0.00062 1.21950 D21 -0.73228 0.00003 0.00000 0.00073 0.00073 -0.73156 D22 -0.18171 -0.00002 0.00000 0.00255 0.00255 -0.17917 D23 -2.24625 0.00001 0.00000 0.00308 0.00308 -2.24316 D24 1.89773 0.00003 0.00000 0.00279 0.00279 1.90053 D25 1.21573 0.00001 0.00000 -0.00312 -0.00312 1.21261 D26 -0.78980 0.00001 0.00000 -0.00292 -0.00292 -0.79272 D27 -2.91824 0.00001 0.00000 -0.00288 -0.00288 -2.92112 D28 2.92635 -0.00001 0.00000 -0.00351 -0.00351 2.92284 D29 0.92082 -0.00001 0.00000 -0.00331 -0.00331 0.91750 D30 -1.20763 -0.00001 0.00000 -0.00326 -0.00326 -1.21090 D31 -1.18939 -0.00001 0.00000 -0.00308 -0.00308 -1.19247 D32 3.08826 -0.00001 0.00000 -0.00288 -0.00288 3.08538 D33 0.95981 -0.00001 0.00000 -0.00284 -0.00284 0.95698 D34 0.79399 0.00005 0.00000 0.00111 0.00111 0.79510 D35 -0.91323 0.00003 0.00000 0.00082 0.00082 -0.91241 D36 -3.09196 0.00003 0.00000 0.00076 0.00076 -3.09120 D37 -0.23332 0.00004 0.00000 -0.00225 -0.00225 -0.23556 D38 1.00492 0.00000 0.00000 0.00033 0.00033 1.00525 D39 3.09073 0.00000 0.00000 0.00027 0.00027 3.09100 D40 -1.09461 0.00000 0.00000 0.00030 0.00030 -1.09431 D41 3.14145 0.00000 0.00000 0.00055 0.00055 -3.14118 D42 -1.05593 0.00000 0.00000 0.00049 0.00049 -1.05544 D43 1.04192 0.00000 0.00000 0.00052 0.00052 1.04244 D44 -1.09491 0.00000 0.00000 0.00044 0.00044 -1.09447 D45 0.99090 0.00000 0.00000 0.00038 0.00038 0.99128 D46 3.08875 0.00000 0.00000 0.00041 0.00041 3.08916 D47 0.55613 -0.00003 0.00000 0.00046 0.00046 0.55658 D48 0.89125 0.00009 0.00000 0.00621 0.00621 0.89746 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007675 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-3.961527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613709 -0.805673 1.494276 2 1 0 -0.967593 -1.213843 2.271079 3 1 0 -2.532247 -0.457530 1.964380 4 1 0 -1.851345 -1.591516 0.782681 5 6 0 -0.917029 0.347634 0.814263 6 1 0 -0.671410 1.139379 1.529767 7 6 0 0.420950 0.032388 0.090620 8 1 0 0.113625 1.027472 -0.730158 9 6 0 1.695951 0.280933 0.851508 10 1 0 1.772499 -0.454996 1.659127 11 1 0 1.600388 1.257767 1.326552 12 6 0 2.951459 0.240816 -0.013171 13 1 0 2.886344 0.970368 -0.820902 14 1 0 3.829371 0.477885 0.585880 15 1 0 3.096730 -0.742026 -0.456475 16 8 0 -1.750152 0.881847 -0.197366 17 8 0 -0.922979 1.731911 -0.929588 18 1 0 -0.722850 -0.625491 -1.897595 19 8 0 0.534384 -1.154536 -0.577863 20 8 0 -0.604696 -1.433389 -1.375836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 H 1.088996 1.764714 0.000000 4 H 1.086456 1.771717 1.773686 0.000000 5 C 1.509271 2.136137 2.140090 2.152730 0.000000 6 H 2.161577 2.484939 2.490324 3.067274 1.095050 7 C 2.610065 2.869765 3.531624 2.877384 1.553457 8 H 3.360388 3.898711 4.057881 3.606783 1.977286 9 C 3.542275 3.368087 4.434125 4.011747 2.614097 10 H 3.408307 2.908340 4.315556 3.897703 2.931139 11 H 3.823132 3.687210 4.519705 4.508733 2.725468 12 C 4.920192 4.763696 5.871066 5.201706 3.957430 13 H 5.363287 5.402218 6.257620 5.619647 4.186551 14 H 5.665671 5.358425 6.576127 6.049107 4.753677 15 H 5.098795 4.917406 6.134073 5.171130 4.348838 16 O 2.393323 3.331297 2.660591 2.662378 1.415228 17 O 3.576529 4.350141 3.969690 3.852128 2.226493 18 H 3.511536 4.217096 4.268135 3.064406 2.887707 19 O 3.004958 3.221168 4.043889 2.780960 2.510205 20 O 3.106394 3.671496 3.978039 2.497667 2.840093 6 7 8 9 10 6 H 0.000000 7 C 2.118921 0.000000 8 H 2.395008 1.326015 0.000000 9 C 2.607942 1.505441 2.358547 0.000000 10 H 2.920866 2.127074 3.264699 1.095308 0.000000 11 H 2.283940 2.102417 2.548246 1.090414 1.753222 12 C 4.038967 2.541198 3.030874 1.524985 2.161175 13 H 4.267531 2.790850 2.774792 2.165481 3.069667 14 H 4.646023 3.472907 3.980047 2.158896 2.500570 15 H 4.656578 2.838807 3.479215 2.172428 2.512318 16 O 2.052559 2.349085 1.943898 3.651967 4.200332 17 O 2.542205 2.394858 1.269076 3.483738 4.330082 18 H 3.855415 2.386227 2.189723 3.772236 4.348115 19 O 3.340373 1.366940 2.227418 2.335147 2.650737 20 O 3.881509 2.313211 2.643619 3.632208 3.977349 11 12 13 14 15 11 H 0.000000 12 C 2.157415 0.000000 13 H 2.519492 1.090373 0.000000 14 H 2.474909 1.088942 1.763767 0.000000 15 H 3.068777 1.087934 1.763338 1.763931 0.000000 16 O 3.699968 4.748683 4.679074 5.648694 5.118238 17 O 3.417948 4.251406 3.886220 5.143351 4.743654 18 H 4.397638 4.219251 4.090515 5.301679 4.084066 19 O 3.253055 2.847478 3.178994 3.856947 2.598175 20 O 4.405408 4.160054 4.274735 5.211742 3.876049 16 17 18 19 20 16 O 0.000000 17 O 1.393905 0.000000 18 H 2.493631 2.556254 0.000000 19 O 3.083949 3.252567 1.897951 0.000000 20 O 2.839221 3.212408 0.968964 1.418458 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617897 -0.598158 1.573327 2 1 0 -0.975689 -0.870675 2.410461 3 1 0 -2.546706 -0.195338 1.974526 4 1 0 -1.836180 -1.488597 0.990353 5 6 0 -0.928871 0.446022 0.729034 6 1 0 -0.702734 1.343020 1.315030 7 6 0 0.421921 0.042737 0.076385 8 1 0 0.110966 0.893337 -0.892172 9 6 0 1.684137 0.426065 0.801797 10 1 0 1.760974 -0.174150 1.714781 11 1 0 1.569524 1.463272 1.118137 12 6 0 2.950416 0.271349 -0.033772 13 1 0 2.885100 0.865423 -0.945761 14 1 0 3.817719 0.612092 0.529677 15 1 0 3.114429 -0.766096 -0.317337 16 8 0 -1.756942 0.803668 -0.361497 17 8 0 -0.932676 1.542217 -1.208907 18 1 0 -0.688719 -0.933623 -1.796388 19 8 0 0.559604 -1.231770 -0.398169 20 8 0 -0.565852 -1.648709 -1.154168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153468 1.1997351 1.1424868 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3148988129 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3028102764 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001657 0.000130 -0.000261 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812478223 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000004391 0.000000943 0.000004937 2 1 -0.000000483 0.000002839 0.000000883 3 1 -0.000000477 0.000003267 0.000000537 4 1 -0.000000143 0.000002860 -0.000003700 5 6 0.000001599 0.000000476 -0.000009465 6 1 -0.000001107 0.000002811 -0.000000259 7 6 0.000001872 -0.000026940 0.000020097 8 1 0.000002696 0.000049623 0.000024273 9 6 0.000002363 -0.000003310 -0.000005178 10 1 -0.000001185 -0.000005012 -0.000003651 11 1 0.000002776 -0.000003038 0.000004506 12 6 -0.000000166 -0.000001412 0.000000096 13 1 -0.000001753 -0.000006180 -0.000004193 14 1 -0.000000225 0.000002818 -0.000001407 15 1 0.000002350 -0.000003729 0.000004613 16 8 0.000004192 0.000001654 0.000004711 17 8 -0.000000741 -0.000035247 -0.000034723 18 1 -0.000005461 0.000023960 0.000012752 19 8 0.000005677 0.000013860 -0.000012889 20 8 -0.000016174 -0.000020241 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049623 RMS 0.000012203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055743 RMS 0.000009558 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08446 -0.00031 0.00171 0.00204 0.00576 Eigenvalues --- 0.00797 0.01275 0.02090 0.02261 0.03067 Eigenvalues --- 0.03358 0.03585 0.03769 0.04358 0.04482 Eigenvalues --- 0.04502 0.04553 0.04979 0.06016 0.07116 Eigenvalues --- 0.07322 0.09527 0.10643 0.10723 0.12129 Eigenvalues --- 0.12311 0.13457 0.14043 0.15260 0.15577 Eigenvalues --- 0.16019 0.17316 0.18820 0.19913 0.20842 Eigenvalues --- 0.23391 0.25386 0.27381 0.27613 0.29574 Eigenvalues --- 0.30070 0.30832 0.31741 0.32652 0.32814 Eigenvalues --- 0.32852 0.33038 0.33132 0.33357 0.33503 Eigenvalues --- 0.33870 0.34437 0.45683 0.49027 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73608 0.59269 0.13780 -0.12233 -0.10784 A19 R6 A33 D26 D25 1 0.08227 -0.06753 0.06189 0.05953 0.05544 RFO step: Lambda0=8.009874347D-09 Lambda=-3.06153153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11719669 RMS(Int)= 0.01254898 Iteration 2 RMS(Cart)= 0.02062879 RMS(Int)= 0.00020251 Iteration 3 RMS(Cart)= 0.00028319 RMS(Int)= 0.00004118 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00021 0.00021 2.05948 R2 2.05790 0.00000 0.00000 -0.00029 -0.00029 2.05761 R3 2.05311 0.00000 0.00000 0.00001 0.00001 2.05312 R4 2.85211 -0.00001 0.00000 -0.00018 -0.00018 2.85193 R5 2.06934 0.00000 0.00000 0.00045 0.00045 2.06980 R6 2.93561 -0.00001 0.00000 -0.00125 -0.00125 2.93436 R7 2.67439 0.00000 0.00000 0.00076 0.00079 2.67518 R8 2.50581 0.00001 0.00000 -0.00629 -0.00634 2.49947 R9 2.84487 0.00000 0.00000 -0.00008 -0.00008 2.84479 R10 2.58314 -0.00001 0.00000 -0.00302 -0.00302 2.58012 R11 2.39821 -0.00001 0.00000 0.00817 0.00814 2.40635 R12 2.06983 0.00000 0.00000 0.00130 0.00130 2.07113 R13 2.06058 0.00000 0.00000 0.00163 0.00163 2.06221 R14 2.88180 0.00000 0.00000 -0.00287 -0.00287 2.87893 R15 2.06051 0.00000 0.00000 -0.00011 -0.00011 2.06040 R16 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05771 R17 2.05590 0.00000 0.00000 -0.00078 -0.00078 2.05511 R18 2.63410 0.00000 0.00000 -0.00083 -0.00079 2.63331 R19 1.83108 0.00001 0.00000 0.00150 0.00150 1.83258 R20 2.68050 0.00001 0.00000 0.00064 0.00064 2.68113 A1 1.88823 0.00000 0.00000 0.00008 0.00008 1.88831 A2 1.90250 0.00000 0.00000 -0.00207 -0.00207 1.90043 A3 1.91103 0.00000 0.00000 -0.00020 -0.00020 1.91083 A4 1.90656 0.00000 0.00000 0.00338 0.00338 1.90994 A5 1.91724 0.00000 0.00000 0.00222 0.00222 1.91946 A6 1.93754 -0.00001 0.00000 -0.00335 -0.00336 1.93418 A7 1.94082 0.00000 0.00000 -0.00165 -0.00166 1.93917 A8 2.04023 0.00000 0.00000 -0.00045 -0.00044 2.03979 A9 1.91641 0.00000 0.00000 0.00066 0.00071 1.91712 A10 1.83165 0.00000 0.00000 -0.00051 -0.00050 1.83115 A11 1.90306 0.00000 0.00000 0.00157 0.00155 1.90461 A12 1.82415 0.00000 0.00000 0.00063 0.00057 1.82472 A13 1.50719 0.00000 0.00000 0.00517 0.00505 1.51224 A14 2.04936 0.00000 0.00000 -0.01960 -0.01958 2.02978 A15 2.06631 -0.00001 0.00000 -0.00031 -0.00024 2.06608 A16 1.96627 0.00000 0.00000 -0.00286 -0.00282 1.96345 A17 1.94780 -0.00001 0.00000 -0.00397 -0.00398 1.94382 A18 1.89678 0.00001 0.00000 0.01791 0.01787 1.91466 A19 2.35059 0.00000 0.00000 -0.00249 -0.00273 2.34786 A20 1.89751 0.00000 0.00000 0.00106 0.00097 1.89848 A21 1.86907 0.00000 0.00000 -0.01257 -0.01257 1.85650 A22 1.98925 0.00000 0.00000 0.01259 0.01256 2.00181 A23 1.86168 0.00000 0.00000 -0.00631 -0.00633 1.85536 A24 1.92076 0.00000 0.00000 0.00364 0.00358 1.92434 A25 1.92063 0.00000 0.00000 -0.00001 0.00004 1.92067 A26 1.93185 0.00000 0.00000 0.00075 0.00075 1.93260 A27 1.92420 0.00000 0.00000 -0.00319 -0.00318 1.92102 A28 1.94415 0.00000 0.00000 0.00408 0.00408 1.94823 A29 1.88599 0.00000 0.00000 0.00038 0.00038 1.88637 A30 1.88660 0.00000 0.00000 -0.00277 -0.00278 1.88382 A31 1.88934 0.00000 0.00000 0.00067 0.00067 1.89001 A32 1.83005 0.00001 0.00000 -0.00060 -0.00069 1.82935 A33 1.63450 0.00000 0.00000 -0.00326 -0.00340 1.63109 A34 1.95970 -0.00006 0.00000 -0.00512 -0.00512 1.95458 A35 1.81001 -0.00002 0.00000 0.00081 0.00081 1.81081 D1 -1.03508 0.00000 0.00000 -0.07755 -0.07755 -1.11263 D2 1.06736 0.00000 0.00000 -0.07992 -0.07990 0.98745 D3 3.14036 0.00000 0.00000 -0.07889 -0.07890 3.06146 D4 1.03617 0.00000 0.00000 -0.07624 -0.07625 0.95992 D5 3.13860 0.00000 0.00000 -0.07861 -0.07860 3.06001 D6 -1.07157 0.00000 0.00000 -0.07758 -0.07759 -1.14917 D7 -3.13647 0.00000 0.00000 -0.07272 -0.07272 3.07399 D8 -1.03403 0.00000 0.00000 -0.07508 -0.07507 -1.10911 D9 1.03897 0.00000 0.00000 -0.07406 -0.07407 0.96490 D10 2.62551 0.00000 0.00000 -0.01453 -0.01457 2.61094 D11 -1.67336 0.00000 0.00000 -0.01810 -0.01813 -1.69149 D12 0.65962 0.00001 0.00000 -0.01281 -0.01279 0.64684 D13 -1.49839 0.00000 0.00000 -0.01737 -0.01740 -1.51579 D14 0.48593 0.00000 0.00000 -0.02094 -0.02096 0.46497 D15 2.81892 0.00001 0.00000 -0.01565 -0.01562 2.80329 D16 0.50348 0.00000 0.00000 -0.01557 -0.01564 0.48785 D17 2.48780 0.00000 0.00000 -0.01914 -0.01920 2.46860 D18 -1.46240 0.00002 0.00000 -0.01385 -0.01386 -1.47626 D19 -2.93328 0.00000 0.00000 0.00043 0.00042 -2.93286 D20 1.21950 0.00000 0.00000 0.00104 0.00102 1.22052 D21 -0.73156 0.00000 0.00000 0.00067 0.00067 -0.73089 D22 -0.17917 -0.00001 0.00000 0.03812 0.03810 -0.14107 D23 -2.24316 -0.00002 0.00000 0.05773 0.05771 -2.18545 D24 1.90053 -0.00003 0.00000 0.03935 0.03935 1.93988 D25 1.21261 0.00000 0.00000 -0.24031 -0.24032 0.97229 D26 -0.79272 0.00000 0.00000 -0.22699 -0.22703 -1.01975 D27 -2.92112 0.00000 0.00000 -0.22603 -0.22602 3.13604 D28 2.92284 0.00000 0.00000 -0.24531 -0.24533 2.67751 D29 0.91750 0.00000 0.00000 -0.23199 -0.23204 0.68546 D30 -1.21090 0.00000 0.00000 -0.23104 -0.23103 -1.44193 D31 -1.19247 0.00000 0.00000 -0.23925 -0.23921 -1.43169 D32 3.08538 0.00000 0.00000 -0.22593 -0.22592 2.85946 D33 0.95698 0.00000 0.00000 -0.22497 -0.22491 0.73206 D34 0.79510 -0.00002 0.00000 -0.00731 -0.00736 0.78774 D35 -0.91241 -0.00001 0.00000 -0.01114 -0.01108 -0.92348 D36 -3.09120 -0.00001 0.00000 -0.01760 -0.01761 -3.10881 D37 -0.23556 0.00001 0.00000 -0.03966 -0.03964 -0.27520 D38 1.00525 0.00000 0.00000 -0.02519 -0.02520 0.98005 D39 3.09100 0.00000 0.00000 -0.02629 -0.02630 3.06470 D40 -1.09431 0.00000 0.00000 -0.02491 -0.02492 -1.11923 D41 -3.14118 0.00000 0.00000 -0.01203 -0.01201 3.12999 D42 -1.05544 0.00000 0.00000 -0.01313 -0.01311 -1.06855 D43 1.04244 0.00000 0.00000 -0.01175 -0.01173 1.03071 D44 -1.09447 0.00000 0.00000 -0.01757 -0.01757 -1.11204 D45 0.99128 0.00000 0.00000 -0.01867 -0.01867 0.97261 D46 3.08916 0.00000 0.00000 -0.01728 -0.01729 3.07187 D47 0.55658 -0.00001 0.00000 0.01543 0.01541 0.57200 D48 0.89746 -0.00004 0.00000 -0.08377 -0.08377 0.81369 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.508699 0.001800 NO RMS Displacement 0.134204 0.001200 NO Predicted change in Energy=-8.725852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559158 -0.872913 1.464158 2 1 0 -0.851970 -1.335226 2.152549 3 1 0 -2.436139 -0.566966 2.032380 4 1 0 -1.850621 -1.604392 0.715564 5 6 0 -0.918327 0.330582 0.817210 6 1 0 -0.684756 1.100375 1.560531 7 6 0 0.414146 0.092201 0.056383 8 1 0 0.052644 1.091038 -0.731701 9 6 0 1.678864 0.387727 0.817552 10 1 0 1.676093 -0.194752 1.745946 11 1 0 1.621648 1.436488 1.113710 12 6 0 2.963944 0.134138 0.039603 13 1 0 2.969613 0.701176 -0.891645 14 1 0 3.825110 0.444337 0.629401 15 1 0 3.081303 -0.918210 -0.208368 16 8 0 -1.790889 0.874804 -0.155676 17 8 0 -1.008664 1.781246 -0.868628 18 1 0 -0.805267 -0.531728 -1.852457 19 8 0 0.560956 -1.068661 -0.647178 20 8 0 -0.590841 -1.371869 -1.418156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089830 0.000000 3 H 1.088841 1.764725 0.000000 4 H 1.086464 1.770502 1.775693 0.000000 5 C 1.509174 2.135989 2.141490 2.150262 0.000000 6 H 2.160493 2.512090 2.463738 3.064142 1.095291 7 C 2.609063 2.834521 3.530324 2.905532 1.552794 8 H 3.358097 3.876078 4.072243 3.603101 1.979951 9 C 3.534417 3.340046 4.395508 4.054159 2.597820 10 H 3.317553 2.803053 4.138966 3.935287 2.805271 11 H 3.946350 3.857508 4.617728 4.632722 2.786111 12 C 4.847883 4.602691 5.798586 5.163278 3.964252 13 H 5.342035 5.293254 6.275369 5.579733 4.263051 14 H 5.605560 5.230860 6.495715 6.034785 4.748516 15 H 4.932877 4.606351 5.965441 5.064422 4.313738 16 O 2.394176 3.330721 2.698636 2.628505 1.415644 17 O 3.576241 4.343324 3.995952 3.831592 2.225902 18 H 3.418289 4.085078 4.213424 2.972895 2.807755 19 O 2.998491 3.147362 4.051457 2.821308 2.508106 20 O 3.081287 3.580428 3.994895 2.488749 2.828860 6 7 8 9 10 6 H 0.000000 7 C 2.118127 0.000000 8 H 2.407940 1.322663 0.000000 9 C 2.578097 1.505399 2.353598 0.000000 10 H 2.699137 2.128256 3.229176 1.095995 0.000000 11 H 2.373209 2.093587 2.446763 1.091275 1.750323 12 C 4.069380 2.550198 3.160101 1.523464 2.162946 13 H 4.418930 2.792851 2.947250 2.164633 3.071281 14 H 4.651482 3.476639 4.062305 2.155220 2.504672 15 H 4.624597 2.864393 3.672020 2.173665 2.513434 16 O 2.054210 2.349386 1.943496 3.636427 4.096349 17 O 2.543486 2.394349 1.273386 3.465243 4.236566 18 H 3.785072 2.349453 2.150692 3.761018 4.383971 19 O 3.336240 1.365340 2.220322 2.348664 2.781060 20 O 3.872129 2.308196 2.636514 3.639524 4.066465 11 12 13 14 15 11 H 0.000000 12 C 2.156752 0.000000 13 H 2.525696 1.090316 0.000000 14 H 2.464582 1.088894 1.763922 0.000000 15 H 3.069705 1.087520 1.761179 1.763984 0.000000 16 O 3.684051 4.816135 4.820184 5.686922 5.191910 17 O 3.311656 4.395392 4.122350 5.234194 4.944779 18 H 4.308356 4.269686 4.085698 5.343473 4.237667 19 O 3.240612 2.773580 2.998952 3.817528 2.562682 20 O 4.380904 4.126696 4.153500 5.195355 3.892818 16 17 18 19 20 16 O 0.000000 17 O 1.393490 0.000000 18 H 2.414301 2.521733 0.000000 19 O 3.090276 3.261092 1.899358 0.000000 20 O 2.842800 3.227799 0.969759 1.418795 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515187 -0.568025 1.645822 2 1 0 -0.790456 -0.818572 2.420239 3 1 0 -2.403501 -0.164601 2.129269 4 1 0 -1.777742 -1.472413 1.104018 5 6 0 -0.921971 0.461566 0.715422 6 1 0 -0.718764 1.399548 1.243209 7 6 0 0.418848 0.093230 0.024261 8 1 0 0.018523 0.851715 -0.982654 9 6 0 1.670988 0.615590 0.676571 10 1 0 1.691003 0.281086 1.720081 11 1 0 1.572719 1.702060 0.704959 12 6 0 2.965046 0.226495 -0.026965 13 1 0 2.948532 0.545452 -1.069453 14 1 0 3.813376 0.705364 0.459565 15 1 0 3.123550 -0.849251 -0.008357 16 8 0 -1.815145 0.714793 -0.353299 17 8 0 -1.069004 1.445823 -1.275622 18 1 0 -0.775114 -1.029150 -1.659379 19 8 0 0.611048 -1.199114 -0.372047 20 8 0 -0.527957 -1.727049 -1.033053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403919 1.1953981 1.1364923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.7299818318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.7178631416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 0.034694 -0.011477 -0.014355 Ang= 4.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.811957135 A.U. after 18 cycles NFock= 18 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000028980 0.000013018 0.000173542 2 1 -0.000065397 0.000032806 0.000122137 3 1 -0.000110246 -0.000084513 -0.000194835 4 1 0.000134286 -0.000135068 0.000173285 5 6 -0.000171775 0.000538468 -0.000108407 6 1 0.000152800 0.000185220 -0.000263608 7 6 -0.000541216 -0.000086544 -0.000269037 8 1 0.000639218 0.000302651 0.000530173 9 6 0.000410289 -0.000007462 0.000081246 10 1 0.000233846 -0.000376908 -0.000505298 11 1 0.000041729 -0.000104923 0.000723531 12 6 0.000047832 0.000686514 -0.000185335 13 1 0.000095963 -0.000063891 0.000007030 14 1 0.000010853 -0.000018242 -0.000003845 15 1 -0.000050469 -0.000121283 0.000024354 16 8 -0.000564814 -0.000142284 0.000717174 17 8 -0.000047202 0.000113526 -0.000692244 18 1 0.000040934 -0.000714755 -0.000372774 19 8 -0.000440084 -0.000399706 0.000494454 20 8 0.000154475 0.000383378 -0.000451544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723531 RMS 0.000328186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418420 RMS 0.000367297 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08443 0.00158 0.00188 0.00206 0.00581 Eigenvalues --- 0.00796 0.01275 0.02104 0.02262 0.03067 Eigenvalues --- 0.03359 0.03586 0.03769 0.04358 0.04482 Eigenvalues --- 0.04502 0.04553 0.04979 0.06009 0.07117 Eigenvalues --- 0.07321 0.09523 0.10643 0.10724 0.12129 Eigenvalues --- 0.12311 0.13457 0.14043 0.15260 0.15577 Eigenvalues --- 0.16024 0.17320 0.18821 0.19913 0.20846 Eigenvalues --- 0.23392 0.25378 0.27386 0.27609 0.29579 Eigenvalues --- 0.30070 0.30830 0.31741 0.32652 0.32815 Eigenvalues --- 0.32852 0.33038 0.33132 0.33357 0.33503 Eigenvalues --- 0.33870 0.34437 0.45691 0.49153 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73568 0.59327 0.13678 -0.12292 -0.10840 A19 R6 A33 D26 D25 1 0.08264 -0.06816 0.06126 0.06107 0.05710 RFO step: Lambda0=7.154784041D-07 Lambda=-7.72777430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09338130 RMS(Int)= 0.00441398 Iteration 2 RMS(Cart)= 0.00587783 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00002982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00002 0.00000 -0.00013 -0.00013 2.05935 R2 2.05761 -0.00004 0.00000 0.00014 0.00014 2.05775 R3 2.05312 -0.00006 0.00000 0.00006 0.00006 2.05318 R4 2.85193 0.00026 0.00000 0.00022 0.00022 2.85215 R5 2.06980 -0.00002 0.00000 -0.00028 -0.00028 2.06952 R6 2.93436 0.00046 0.00000 0.00102 0.00101 2.93537 R7 2.67518 -0.00008 0.00000 -0.00103 -0.00101 2.67417 R8 2.49947 -0.00002 0.00000 0.00518 0.00514 2.50462 R9 2.84479 0.00073 0.00000 0.00076 0.00076 2.84555 R10 2.58012 0.00076 0.00000 0.00244 0.00244 2.58256 R11 2.40635 0.00030 0.00000 -0.00647 -0.00649 2.39986 R12 2.07113 -0.00023 0.00000 -0.00111 -0.00111 2.07002 R13 2.06221 0.00009 0.00000 -0.00107 -0.00107 2.06114 R14 2.87893 0.00009 0.00000 0.00208 0.00208 2.88101 R15 2.06040 -0.00004 0.00000 0.00001 0.00001 2.06041 R16 2.05771 0.00000 0.00000 0.00006 0.00006 2.05777 R17 2.05511 0.00011 0.00000 0.00064 0.00064 2.05575 R18 2.63331 0.00049 0.00000 0.00112 0.00116 2.63448 R19 1.83258 -0.00046 0.00000 -0.00137 -0.00137 1.83121 R20 2.68113 0.00036 0.00000 -0.00064 -0.00064 2.68050 A1 1.88831 -0.00002 0.00000 0.00011 0.00011 1.88841 A2 1.90043 -0.00012 0.00000 0.00111 0.00110 1.90153 A3 1.91083 0.00003 0.00000 0.00024 0.00023 1.91107 A4 1.90994 -0.00012 0.00000 -0.00246 -0.00246 1.90747 A5 1.91946 0.00003 0.00000 -0.00109 -0.00109 1.91837 A6 1.93418 0.00020 0.00000 0.00208 0.00208 1.93626 A7 1.93917 0.00010 0.00000 0.00184 0.00183 1.94100 A8 2.03979 -0.00004 0.00000 -0.00027 -0.00026 2.03954 A9 1.91712 -0.00006 0.00000 -0.00017 -0.00013 1.91699 A10 1.83115 -0.00012 0.00000 -0.00006 -0.00006 1.83109 A11 1.90461 -0.00010 0.00000 -0.00134 -0.00135 1.90326 A12 1.82472 0.00022 0.00000 -0.00022 -0.00026 1.82446 A13 1.51224 -0.00017 0.00000 -0.00472 -0.00482 1.50742 A14 2.02978 -0.00006 0.00000 0.01386 0.01387 2.04365 A15 2.06608 0.00058 0.00000 0.00019 0.00024 2.06632 A16 1.96345 0.00014 0.00000 0.00399 0.00403 1.96748 A17 1.94382 0.00028 0.00000 0.00356 0.00356 1.94738 A18 1.91466 -0.00061 0.00000 -0.01378 -0.01380 1.90086 A19 2.34786 0.00011 0.00000 0.00288 0.00270 2.35055 A20 1.89848 -0.00013 0.00000 -0.00133 -0.00139 1.89709 A21 1.85650 0.00030 0.00000 0.00998 0.00999 1.86649 A22 2.00181 0.00003 0.00000 -0.00860 -0.00862 1.99319 A23 1.85536 -0.00003 0.00000 0.00415 0.00415 1.85951 A24 1.92434 0.00002 0.00000 -0.00279 -0.00282 1.92151 A25 1.92067 -0.00018 0.00000 -0.00009 -0.00006 1.92061 A26 1.93260 0.00018 0.00000 -0.00001 -0.00001 1.93259 A27 1.92102 0.00001 0.00000 0.00218 0.00218 1.92319 A28 1.94823 -0.00015 0.00000 -0.00322 -0.00322 1.94501 A29 1.88637 -0.00006 0.00000 -0.00024 -0.00025 1.88612 A30 1.88382 -0.00001 0.00000 0.00186 0.00186 1.88568 A31 1.89001 0.00003 0.00000 -0.00051 -0.00051 1.88950 A32 1.82935 -0.00018 0.00000 0.00021 0.00014 1.82949 A33 1.63109 0.00007 0.00000 0.00267 0.00256 1.63365 A34 1.95458 0.00242 0.00000 0.00473 0.00473 1.95930 A35 1.81081 0.00081 0.00000 -0.00018 -0.00018 1.81064 D1 -1.11263 0.00012 0.00000 0.05048 0.05047 -1.06216 D2 0.98745 0.00000 0.00000 0.05168 0.05169 1.03914 D3 3.06146 0.00022 0.00000 0.05108 0.05107 3.11253 D4 0.95992 0.00013 0.00000 0.05009 0.05009 1.01002 D5 3.06001 0.00001 0.00000 0.05130 0.05131 3.11132 D6 -1.14917 0.00023 0.00000 0.05069 0.05069 -1.09848 D7 3.07399 0.00012 0.00000 0.04764 0.04764 3.12163 D8 -1.10911 0.00001 0.00000 0.04885 0.04885 -1.06025 D9 0.96490 0.00023 0.00000 0.04824 0.04823 1.01314 D10 2.61094 0.00027 0.00000 0.01397 0.01394 2.62488 D11 -1.69149 0.00034 0.00000 0.01812 0.01811 -1.67338 D12 0.64684 -0.00004 0.00000 0.01250 0.01251 0.65935 D13 -1.51579 0.00028 0.00000 0.01612 0.01610 -1.49969 D14 0.46497 0.00034 0.00000 0.02028 0.02027 0.48523 D15 2.80329 -0.00004 0.00000 0.01465 0.01467 2.81796 D16 0.48785 0.00021 0.00000 0.01452 0.01446 0.50231 D17 2.46860 0.00027 0.00000 0.01867 0.01863 2.48723 D18 -1.47626 -0.00011 0.00000 0.01305 0.01303 -1.46323 D19 -2.93286 -0.00001 0.00000 -0.00108 -0.00109 -2.93396 D20 1.22052 -0.00003 0.00000 -0.00239 -0.00241 1.21812 D21 -0.73089 0.00005 0.00000 -0.00165 -0.00165 -0.73254 D22 -0.14107 -0.00032 0.00000 -0.03345 -0.03346 -0.17454 D23 -2.18545 -0.00020 0.00000 -0.04711 -0.04712 -2.23257 D24 1.93988 0.00028 0.00000 -0.03466 -0.03468 1.90520 D25 0.97229 0.00053 0.00000 0.16737 0.16736 1.13966 D26 -1.01975 0.00048 0.00000 0.15816 0.15814 -0.86161 D27 3.13604 0.00047 0.00000 0.15647 0.15648 -2.99067 D28 2.67751 0.00037 0.00000 0.17055 0.17054 2.84805 D29 0.68546 0.00032 0.00000 0.16134 0.16132 0.84678 D30 -1.44193 0.00031 0.00000 0.15965 0.15966 -1.28228 D31 -1.43169 0.00037 0.00000 0.16772 0.16773 -1.26395 D32 2.85946 0.00032 0.00000 0.15851 0.15851 3.01797 D33 0.73206 0.00032 0.00000 0.15682 0.15685 0.88891 D34 0.78774 0.00055 0.00000 0.00562 0.00558 0.79333 D35 -0.92348 0.00032 0.00000 0.00921 0.00926 -0.91423 D36 -3.10881 0.00039 0.00000 0.01161 0.01160 -3.09721 D37 -0.27520 0.00040 0.00000 0.03428 0.03430 -0.24090 D38 0.98005 0.00012 0.00000 0.01380 0.01380 0.99385 D39 3.06470 0.00017 0.00000 0.01489 0.01488 3.07958 D40 -1.11923 0.00012 0.00000 0.01360 0.01359 -1.10563 D41 3.12999 -0.00002 0.00000 0.00345 0.00346 3.13345 D42 -1.06855 0.00003 0.00000 0.00454 0.00455 -1.06400 D43 1.03071 -0.00002 0.00000 0.00325 0.00326 1.03398 D44 -1.11204 -0.00015 0.00000 0.00681 0.00681 -1.10523 D45 0.97261 -0.00010 0.00000 0.00790 0.00790 0.98050 D46 3.07187 -0.00015 0.00000 0.00661 0.00661 3.07847 D47 0.57200 -0.00022 0.00000 -0.01285 -0.01286 0.55914 D48 0.81369 0.00087 0.00000 0.06657 0.06657 0.88026 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.353419 0.001800 NO RMS Displacement 0.093380 0.001200 NO Predicted change in Energy=-4.914880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596340 -0.825832 1.487716 2 1 0 -0.928626 -1.250937 2.236728 3 1 0 -2.502276 -0.490971 1.990592 4 1 0 -1.850925 -1.595599 0.764446 5 6 0 -0.919491 0.343576 0.815169 6 1 0 -0.679016 1.131051 1.537243 7 6 0 0.417931 0.052728 0.080632 8 1 0 0.092864 1.050585 -0.728849 9 6 0 1.689927 0.313066 0.843317 10 1 0 1.740690 -0.381394 1.688932 11 1 0 1.606541 1.314152 1.268189 12 6 0 2.956436 0.206619 0.001339 13 1 0 2.913244 0.888197 -0.848597 14 1 0 3.828319 0.467350 0.599334 15 1 0 3.095367 -0.801851 -0.382222 16 8 0 -1.765556 0.877397 -0.185702 17 8 0 -0.953451 1.746351 -0.912980 18 1 0 -0.741974 -0.596255 -1.893082 19 8 0 0.542713 -1.125987 -0.599618 20 8 0 -0.598689 -1.412848 -1.391409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089759 0.000000 3 H 1.088915 1.764796 0.000000 4 H 1.086497 1.771170 1.774231 0.000000 5 C 1.509291 2.136208 2.140863 2.151870 0.000000 6 H 2.161788 2.495085 2.482087 3.066791 1.095142 7 C 2.609414 2.856835 3.531454 2.886571 1.553331 8 H 3.359689 3.890384 4.062820 3.607012 1.977047 9 C 3.537215 3.353284 4.420099 4.023289 2.609748 10 H 3.372504 2.860320 4.255087 3.902393 2.892336 11 H 3.858260 3.734276 4.545625 4.546920 2.743735 12 C 4.899290 4.713294 5.851607 5.190476 3.962813 13 H 5.360280 5.371693 6.268249 5.609675 4.213619 14 H 5.646987 5.316210 6.552130 6.044570 4.754324 15 H 5.050679 4.822146 6.087733 5.139133 4.343366 16 O 2.393732 3.331430 2.674219 2.650619 1.415109 17 O 3.576699 4.347989 3.979347 3.845497 2.226080 18 H 3.494631 4.185544 4.265287 3.048101 2.872180 19 O 3.003765 3.197703 4.047763 2.794764 2.509836 20 O 3.103105 3.646704 3.988914 2.499841 2.838472 6 7 8 9 10 6 H 0.000000 7 C 2.118440 0.000000 8 H 2.395296 1.325385 0.000000 9 C 2.600485 1.505801 2.359290 0.000000 10 H 2.857530 2.127154 3.257539 1.095407 0.000000 11 H 2.308612 2.101018 2.519692 1.090707 1.752112 12 C 4.053405 2.544401 3.073353 1.524567 2.161428 13 H 4.319206 2.790709 2.827588 2.165607 3.070146 14 H 4.651477 3.474436 4.007225 2.157788 2.503155 15 H 4.654720 2.848368 3.544953 2.172613 2.510301 16 O 2.052668 2.349176 1.943894 3.649344 4.170440 17 O 2.541162 2.395061 1.269949 3.482289 4.307627 18 H 3.841182 2.379518 2.182768 3.772120 4.363555 19 O 3.339613 1.366630 2.226326 2.338597 2.688314 20 O 3.880061 2.312646 2.643053 3.634631 4.003136 11 12 13 14 15 11 H 0.000000 12 C 2.157257 0.000000 13 H 2.523825 1.090323 0.000000 14 H 2.469967 1.088925 1.763796 0.000000 15 H 3.068864 1.087856 1.762650 1.763955 0.000000 16 O 3.698052 4.773064 4.725538 5.663555 5.146559 17 O 3.390849 4.300463 3.961301 5.175738 4.813312 18 H 4.377078 4.232219 4.081074 5.313282 4.129183 19 O 3.251878 2.821887 3.120632 3.843359 2.582318 20 O 4.401480 4.147449 4.233571 5.205439 3.877864 16 17 18 19 20 16 O 0.000000 17 O 1.394104 0.000000 18 H 2.476796 2.548161 0.000000 19 O 3.084312 3.253772 1.898443 0.000000 20 O 2.839107 3.214854 0.969035 1.418457 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584374 -0.563304 1.608509 2 1 0 -0.913362 -0.813272 2.429991 3 1 0 -2.501783 -0.156028 2.030675 4 1 0 -1.815463 -1.468484 1.053782 5 6 0 -0.928742 0.463068 0.717069 6 1 0 -0.712151 1.385012 1.267016 7 6 0 0.420932 0.062686 0.060631 8 1 0 0.079960 0.869617 -0.933977 9 6 0 1.680376 0.501183 0.759887 10 1 0 1.739939 -0.007917 1.727970 11 1 0 1.570795 1.564909 0.974643 12 6 0 2.955855 0.258124 -0.039100 13 1 0 2.904189 0.753922 -1.008801 14 1 0 3.816648 0.654376 0.497348 15 1 0 3.120793 -0.803212 -0.211710 16 8 0 -1.778451 0.764672 -0.373603 17 8 0 -0.980332 1.489038 -1.257812 18 1 0 -0.707675 -0.996924 -1.746460 19 8 0 0.578030 -1.225291 -0.368455 20 8 0 -0.550018 -1.692487 -1.090437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0234582 1.1966499 1.1409989 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3771465552 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3650471974 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.015398 0.007950 0.008979 Ang= -2.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.812433672 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000015702 -0.000002728 -0.000004126 2 1 -0.000025435 0.000048437 0.000053063 3 1 -0.000040224 -0.000008696 -0.000051753 4 1 0.000059624 -0.000027825 -0.000000905 5 6 0.000045951 0.000069229 -0.000005156 6 1 0.000044789 -0.000011156 0.000004900 7 6 -0.000012777 0.000002381 -0.000023888 8 1 0.000230917 0.000050623 0.000032122 9 6 -0.000069364 0.000022630 -0.000073871 10 1 0.000095814 -0.000151460 -0.000055246 11 1 -0.000125142 -0.000060677 0.000092325 12 6 -0.000008206 0.000038336 -0.000023162 13 1 -0.000029752 0.000023028 -0.000007732 14 1 -0.000000539 0.000010329 0.000001231 15 1 0.000007009 0.000031047 -0.000001594 16 8 -0.000044821 0.000104643 0.000060905 17 8 -0.000081650 -0.000096683 -0.000094204 18 1 0.000029448 0.000016918 -0.000038524 19 8 -0.000046412 -0.000015386 0.000105104 20 8 -0.000044934 -0.000042990 0.000030509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230917 RMS 0.000060889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160410 RMS 0.000045429 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08504 0.00156 0.00198 0.00250 0.00433 Eigenvalues --- 0.00675 0.01214 0.01916 0.02253 0.03058 Eigenvalues --- 0.03360 0.03577 0.03768 0.04358 0.04482 Eigenvalues --- 0.04502 0.04553 0.04979 0.06013 0.07117 Eigenvalues --- 0.07319 0.09524 0.10643 0.10726 0.12129 Eigenvalues --- 0.12311 0.13457 0.14043 0.15259 0.15577 Eigenvalues --- 0.16026 0.17323 0.18817 0.19910 0.20817 Eigenvalues --- 0.23378 0.25375 0.27389 0.27614 0.29579 Eigenvalues --- 0.30070 0.30807 0.31742 0.32654 0.32814 Eigenvalues --- 0.32851 0.33037 0.33132 0.33352 0.33501 Eigenvalues --- 0.33869 0.34435 0.45689 0.49141 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73532 -0.59193 -0.13928 0.12405 0.10760 A19 R6 A33 D26 D48 1 -0.08263 0.06763 -0.06133 -0.06021 0.05717 RFO step: Lambda0=4.113350837D-08 Lambda=-7.65311800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543212 RMS(Int)= 0.00061920 Iteration 2 RMS(Cart)= 0.00082903 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00000 0.00000 -0.00008 -0.00008 2.05927 R2 2.05775 0.00001 0.00000 0.00018 0.00018 2.05793 R3 2.05318 0.00001 0.00000 -0.00005 -0.00005 2.05313 R4 2.85215 -0.00001 0.00000 -0.00009 -0.00009 2.85205 R5 2.06952 0.00000 0.00000 -0.00012 -0.00012 2.06939 R6 2.93537 -0.00001 0.00000 -0.00028 -0.00028 2.93509 R7 2.67417 0.00003 0.00000 0.00059 0.00059 2.67476 R8 2.50462 -0.00002 0.00000 0.00071 0.00070 2.50532 R9 2.84555 -0.00016 0.00000 -0.00132 -0.00132 2.84423 R10 2.58256 -0.00002 0.00000 0.00018 0.00018 2.58274 R11 2.39986 0.00005 0.00000 -0.00092 -0.00093 2.39893 R12 2.07002 0.00006 0.00000 0.00004 0.00004 2.07006 R13 2.06114 -0.00001 0.00000 -0.00048 -0.00048 2.06066 R14 2.88101 -0.00002 0.00000 0.00061 0.00061 2.88162 R15 2.06041 0.00002 0.00000 0.00019 0.00019 2.06060 R16 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R17 2.05575 -0.00003 0.00000 -0.00002 -0.00002 2.05573 R18 2.63448 -0.00001 0.00000 -0.00014 -0.00014 2.63434 R19 1.83121 0.00003 0.00000 0.00011 0.00011 1.83132 R20 2.68050 0.00002 0.00000 0.00028 0.00028 2.68078 A1 1.88841 0.00000 0.00000 -0.00026 -0.00026 1.88815 A2 1.90153 0.00001 0.00000 0.00121 0.00121 1.90274 A3 1.91107 0.00000 0.00000 -0.00004 -0.00004 1.91103 A4 1.90747 0.00000 0.00000 -0.00083 -0.00083 1.90664 A5 1.91837 0.00000 0.00000 -0.00120 -0.00120 1.91717 A6 1.93626 -0.00001 0.00000 0.00110 0.00110 1.93736 A7 1.94100 0.00000 0.00000 -0.00018 -0.00018 1.94081 A8 2.03954 0.00000 0.00000 0.00056 0.00057 2.04010 A9 1.91699 0.00001 0.00000 -0.00075 -0.00075 1.91625 A10 1.83109 0.00000 0.00000 0.00083 0.00083 1.83192 A11 1.90326 -0.00001 0.00000 -0.00010 -0.00010 1.90316 A12 1.82446 0.00000 0.00000 -0.00034 -0.00035 1.82411 A13 1.50742 0.00002 0.00000 0.00009 0.00008 1.50750 A14 2.04365 -0.00004 0.00000 0.00468 0.00469 2.04834 A15 2.06632 0.00002 0.00000 0.00010 0.00011 2.06642 A16 1.96748 -0.00002 0.00000 -0.00141 -0.00141 1.96606 A17 1.94738 0.00001 0.00000 -0.00027 -0.00028 1.94710 A18 1.90086 0.00001 0.00000 -0.00289 -0.00290 1.89796 A19 2.35055 -0.00003 0.00000 -0.00026 -0.00029 2.35026 A20 1.89709 0.00003 0.00000 0.00110 0.00109 1.89819 A21 1.86649 -0.00005 0.00000 0.00113 0.00112 1.86762 A22 1.99319 -0.00003 0.00000 -0.00366 -0.00366 1.98953 A23 1.85951 0.00001 0.00000 0.00213 0.00213 1.86164 A24 1.92151 0.00000 0.00000 -0.00021 -0.00021 1.92130 A25 1.92061 0.00003 0.00000 -0.00005 -0.00005 1.92056 A26 1.93259 -0.00005 0.00000 -0.00128 -0.00128 1.93131 A27 1.92319 0.00000 0.00000 0.00097 0.00097 1.92416 A28 1.94501 0.00003 0.00000 -0.00035 -0.00035 1.94466 A29 1.88612 0.00002 0.00000 -0.00011 -0.00011 1.88601 A30 1.88568 0.00001 0.00000 0.00071 0.00071 1.88639 A31 1.88950 0.00000 0.00000 0.00010 0.00010 1.88960 A32 1.82949 0.00000 0.00000 0.00109 0.00108 1.83058 A33 1.63365 0.00002 0.00000 0.00154 0.00153 1.63518 A34 1.95930 0.00005 0.00000 0.00063 0.00063 1.95993 A35 1.81064 -0.00002 0.00000 -0.00056 -0.00056 1.81007 D1 -1.06216 0.00004 0.00000 0.03033 0.03033 -1.03183 D2 1.03914 0.00005 0.00000 0.03172 0.03172 1.07087 D3 3.11253 0.00005 0.00000 0.03108 0.03107 -3.13958 D4 1.01002 0.00004 0.00000 0.02927 0.02927 1.03929 D5 3.11132 0.00004 0.00000 0.03066 0.03066 -3.14121 D6 -1.09848 0.00005 0.00000 0.03002 0.03001 -1.06847 D7 3.12163 0.00004 0.00000 0.02815 0.02815 -3.13340 D8 -1.06025 0.00004 0.00000 0.02954 0.02954 -1.03071 D9 1.01314 0.00005 0.00000 0.02890 0.02889 1.04203 D10 2.62488 0.00002 0.00000 0.00215 0.00215 2.62703 D11 -1.67338 0.00001 0.00000 0.00132 0.00132 -1.67206 D12 0.65935 0.00000 0.00000 0.00240 0.00241 0.66175 D13 -1.49969 0.00002 0.00000 0.00294 0.00294 -1.49675 D14 0.48523 0.00001 0.00000 0.00211 0.00211 0.48735 D15 2.81796 0.00000 0.00000 0.00319 0.00319 2.82116 D16 0.50231 0.00002 0.00000 0.00303 0.00302 0.50533 D17 2.48723 0.00000 0.00000 0.00220 0.00219 2.48942 D18 -1.46323 -0.00001 0.00000 0.00328 0.00328 -1.45995 D19 -2.93396 0.00001 0.00000 0.00224 0.00224 -2.93172 D20 1.21812 0.00002 0.00000 0.00300 0.00300 1.22112 D21 -0.73254 0.00002 0.00000 0.00226 0.00227 -0.73027 D22 -0.17454 -0.00006 0.00000 -0.01096 -0.01095 -0.18549 D23 -2.23257 -0.00002 0.00000 -0.01591 -0.01591 -2.24847 D24 1.90520 -0.00003 0.00000 -0.01085 -0.01085 1.89435 D25 1.13966 0.00011 0.00000 0.06176 0.06176 1.20141 D26 -0.86161 0.00011 0.00000 0.05816 0.05816 -0.80345 D27 -2.99067 0.00012 0.00000 0.05975 0.05975 -2.93091 D28 2.84805 0.00011 0.00000 0.06336 0.06336 2.91140 D29 0.84678 0.00011 0.00000 0.05976 0.05975 0.90654 D30 -1.28228 0.00012 0.00000 0.06136 0.06135 -1.22093 D31 -1.26395 0.00011 0.00000 0.05987 0.05987 -1.20408 D32 3.01797 0.00011 0.00000 0.05627 0.05627 3.07424 D33 0.88891 0.00012 0.00000 0.05786 0.05786 0.94677 D34 0.79333 0.00003 0.00000 -0.00006 -0.00007 0.79326 D35 -0.91423 -0.00001 0.00000 -0.00005 -0.00005 -0.91428 D36 -3.09721 0.00000 0.00000 0.00404 0.00404 -3.09317 D37 -0.24090 0.00007 0.00000 0.01266 0.01265 -0.22825 D38 0.99385 -0.00003 0.00000 0.00496 0.00496 0.99881 D39 3.07958 -0.00004 0.00000 0.00463 0.00463 3.08421 D40 -1.10563 -0.00002 0.00000 0.00517 0.00517 -1.10046 D41 3.13345 0.00000 0.00000 0.00360 0.00360 3.13706 D42 -1.06400 -0.00001 0.00000 0.00327 0.00327 -1.06073 D43 1.03398 0.00000 0.00000 0.00381 0.00381 1.03778 D44 -1.10523 0.00003 0.00000 0.00605 0.00605 -1.09919 D45 0.98050 0.00002 0.00000 0.00571 0.00571 0.98622 D46 3.07847 0.00004 0.00000 0.00626 0.00626 3.08473 D47 0.55914 -0.00004 0.00000 -0.00628 -0.00628 0.55285 D48 0.88026 0.00007 0.00000 0.00878 0.00878 0.88904 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.127912 0.001800 NO RMS Displacement 0.035406 0.001200 NO Predicted change in Energy=-3.982855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610116 -0.809043 1.493470 2 1 0 -0.963737 -1.214873 2.271274 3 1 0 -2.530581 -0.464162 1.962239 4 1 0 -1.843863 -1.595554 0.781303 5 6 0 -0.916588 0.346789 0.814589 6 1 0 -0.672032 1.137990 1.531097 7 6 0 0.420976 0.035350 0.089122 8 1 0 0.112191 1.032160 -0.728589 9 6 0 1.695170 0.283981 0.850669 10 1 0 1.767862 -0.446505 1.663731 11 1 0 1.600904 1.264393 1.318642 12 6 0 2.952204 0.235015 -0.011160 13 1 0 2.887718 0.955885 -0.826766 14 1 0 3.828835 0.479353 0.586833 15 1 0 3.099017 -0.752200 -0.443898 16 8 0 -1.752079 0.880631 -0.195555 17 8 0 -0.927572 1.732298 -0.929161 18 1 0 -0.730785 -0.615428 -1.893292 19 8 0 0.535223 -1.148959 -0.583411 20 8 0 -0.605058 -1.427724 -1.379960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089716 0.000000 3 H 1.089010 1.764672 0.000000 4 H 1.086470 1.771878 1.773763 0.000000 5 C 1.509241 2.136104 2.140027 2.152589 0.000000 6 H 2.161563 2.483731 2.491381 3.067187 1.095076 7 C 2.609699 2.870936 3.531256 2.875493 1.553182 8 H 3.360642 3.899481 4.057558 3.607048 1.977249 9 C 3.540170 3.366670 4.433088 4.007769 2.612762 10 H 3.401641 2.901919 4.308832 3.891472 2.925172 11 H 3.826271 3.692106 4.524521 4.509373 2.726506 12 C 4.916170 4.758810 5.868908 5.194346 3.957512 13 H 5.359941 5.398494 6.257239 5.611023 4.187814 14 H 5.662520 5.355043 6.574506 6.043389 4.752734 15 H 5.092402 4.908380 6.129015 5.161824 4.349327 16 O 2.393315 3.331346 2.659062 2.663488 1.415423 17 O 3.576790 4.350851 3.969165 3.852256 2.227200 18 H 3.504407 4.213930 4.257613 3.058275 2.879757 19 O 3.005238 3.224973 4.043319 2.778838 2.509864 20 O 3.106366 3.674978 3.975724 2.496771 2.839364 6 7 8 9 10 6 H 0.000000 7 C 2.118909 0.000000 8 H 2.394240 1.325757 0.000000 9 C 2.606906 1.505104 2.357891 0.000000 10 H 2.912268 2.127364 3.263570 1.095428 0.000000 11 H 2.286341 2.101070 2.541920 1.090455 1.753320 12 C 4.040917 2.541070 3.035757 1.524888 2.161572 13 H 4.273699 2.787660 2.778310 2.165043 3.069747 14 H 4.645777 3.472514 3.981127 2.158774 2.502904 15 H 4.657707 2.841874 3.490863 2.172639 2.511477 16 O 2.052818 2.348981 1.944887 3.651588 4.196215 17 O 2.543889 2.394810 1.269460 3.484851 4.328468 18 H 3.847645 2.383282 2.186707 3.771407 4.350194 19 O 3.340471 1.366727 2.226503 2.335675 2.657534 20 O 3.880931 2.313338 2.643815 3.632724 3.982160 11 12 13 14 15 11 H 0.000000 12 C 2.157314 0.000000 13 H 2.520683 1.090424 0.000000 14 H 2.472955 1.088934 1.763815 0.000000 15 H 3.068800 1.087846 1.763176 1.764019 0.000000 16 O 3.698995 4.751957 4.683140 5.649756 5.124543 17 O 3.415369 4.258784 3.894835 5.146990 4.756220 18 H 4.391700 4.222568 4.086572 5.304686 4.097174 19 O 3.252345 2.843352 3.166042 3.856002 2.598061 20 O 4.404114 4.158416 4.264633 5.211969 3.879783 16 17 18 19 20 16 O 0.000000 17 O 1.394032 0.000000 18 H 2.482649 2.545602 0.000000 19 O 3.082437 3.249762 1.898215 0.000000 20 O 2.836719 3.208266 0.969093 1.418605 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611285 -0.591886 1.580567 2 1 0 -0.967506 -0.854681 2.419596 3 1 0 -2.541948 -0.190553 1.978989 4 1 0 -1.825308 -1.487752 1.004341 5 6 0 -0.927754 0.449179 0.728054 6 1 0 -0.703043 1.350560 1.307889 7 6 0 0.422267 0.045924 0.074448 8 1 0 0.107581 0.890817 -0.897538 9 6 0 1.684094 0.436533 0.795943 10 1 0 1.758777 -0.150320 1.717892 11 1 0 1.569944 1.478415 1.096848 12 6 0 2.951161 0.268632 -0.035703 13 1 0 2.884856 0.845722 -0.958523 14 1 0 3.817365 0.621733 0.521781 15 1 0 3.117563 -0.773343 -0.300292 16 8 0 -1.759971 0.797233 -0.362677 17 8 0 -0.940309 1.531502 -1.218440 18 1 0 -0.697628 -0.938392 -1.784850 19 8 0 0.561718 -1.230116 -0.394826 20 8 0 -0.565381 -1.653931 -1.144806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175536 1.1989193 1.1432144 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3862498404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3741603894 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.016230 0.002836 0.004550 Ang= -1.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812476834 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000007340 0.000002252 0.000008067 2 1 0.000002584 -0.000010016 -0.000006781 3 1 0.000005445 -0.000000698 -0.000002294 4 1 -0.000012199 -0.000000210 0.000013671 5 6 -0.000078602 0.000088658 -0.000063340 6 1 0.000006696 0.000003698 -0.000011528 7 6 -0.000082458 -0.000037738 0.000062775 8 1 -0.000139659 -0.000025259 -0.000077538 9 6 0.000106684 0.000036741 0.000054215 10 1 -0.000003251 0.000021529 -0.000072363 11 1 0.000059078 -0.000016690 0.000072410 12 6 -0.000000237 0.000113180 -0.000012809 13 1 0.000040366 -0.000024487 0.000011413 14 1 0.000005683 -0.000021527 -0.000000148 15 1 -0.000008939 -0.000044203 -0.000005480 16 8 -0.000017582 -0.000077723 0.000039887 17 8 0.000108509 0.000045101 0.000032358 18 1 0.000007289 -0.000077297 -0.000012126 19 8 -0.000057717 -0.000059339 -0.000036901 20 8 0.000065651 0.000084027 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139659 RMS 0.000050678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204524 RMS 0.000038249 Search for a saddle point. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08538 0.00130 0.00151 0.00240 0.00510 Eigenvalues --- 0.00656 0.01131 0.01927 0.02261 0.03060 Eigenvalues --- 0.03355 0.03578 0.03767 0.04358 0.04482 Eigenvalues --- 0.04502 0.04552 0.04975 0.06011 0.07117 Eigenvalues --- 0.07319 0.09518 0.10643 0.10728 0.12129 Eigenvalues --- 0.12311 0.13458 0.14043 0.15258 0.15578 Eigenvalues --- 0.16026 0.17319 0.18817 0.19911 0.20820 Eigenvalues --- 0.23362 0.25376 0.27390 0.27615 0.29572 Eigenvalues --- 0.30070 0.30819 0.31742 0.32651 0.32813 Eigenvalues --- 0.32851 0.33036 0.33130 0.33351 0.33501 Eigenvalues --- 0.33869 0.34435 0.45687 0.49035 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73554 -0.59116 -0.14100 0.12378 0.10740 A19 R6 A33 D26 D48 1 -0.08267 0.06725 -0.06164 -0.06145 0.05854 RFO step: Lambda0=6.016973420D-08 Lambda=-3.94626253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687498 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05793 -0.00001 0.00000 -0.00002 -0.00002 2.05792 R3 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 R4 2.85205 0.00002 0.00000 0.00005 0.00005 2.85210 R5 2.06939 0.00000 0.00000 -0.00004 -0.00004 2.06936 R6 2.93509 0.00006 0.00000 0.00046 0.00046 2.93555 R7 2.67476 -0.00005 0.00000 -0.00038 -0.00038 2.67439 R8 2.50532 0.00003 0.00000 0.00002 0.00002 2.50534 R9 2.84423 0.00020 0.00000 0.00060 0.00060 2.84484 R10 2.58274 0.00007 0.00000 0.00045 0.00045 2.58319 R11 2.39893 -0.00007 0.00000 -0.00030 -0.00030 2.39863 R12 2.07006 -0.00007 0.00000 -0.00023 -0.00023 2.06983 R13 2.06066 0.00001 0.00000 -0.00009 -0.00009 2.06058 R14 2.88162 0.00003 0.00000 0.00021 0.00021 2.88183 R15 2.06060 -0.00003 0.00000 -0.00010 -0.00010 2.06051 R16 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 R17 2.05573 0.00004 0.00000 0.00017 0.00017 2.05590 R18 2.63434 0.00004 0.00000 -0.00019 -0.00019 2.63415 R19 1.83132 -0.00006 0.00000 -0.00021 -0.00021 1.83111 R20 2.68078 -0.00006 0.00000 -0.00036 -0.00036 2.68042 A1 1.88815 0.00000 0.00000 0.00007 0.00007 1.88822 A2 1.90274 -0.00001 0.00000 -0.00012 -0.00012 1.90262 A3 1.91103 0.00000 0.00000 0.00001 0.00001 1.91104 A4 1.90664 -0.00001 0.00000 -0.00012 -0.00012 1.90652 A5 1.91717 0.00000 0.00000 0.00002 0.00002 1.91719 A6 1.93736 0.00002 0.00000 0.00015 0.00015 1.93751 A7 1.94081 0.00001 0.00000 0.00004 0.00004 1.94085 A8 2.04010 0.00000 0.00000 0.00007 0.00007 2.04017 A9 1.91625 -0.00002 0.00000 0.00009 0.00009 1.91633 A10 1.83192 -0.00001 0.00000 -0.00022 -0.00022 1.83170 A11 1.90316 0.00000 0.00000 0.00000 0.00000 1.90315 A12 1.82411 0.00002 0.00000 0.00002 0.00002 1.82413 A13 1.50750 -0.00005 0.00000 -0.00033 -0.00033 1.50717 A14 2.04834 0.00006 0.00000 0.00122 0.00122 2.04956 A15 2.06642 0.00003 0.00000 -0.00009 -0.00009 2.06633 A16 1.96606 0.00003 0.00000 0.00054 0.00054 1.96660 A17 1.94710 0.00002 0.00000 0.00029 0.00029 1.94740 A18 1.89796 -0.00007 0.00000 -0.00130 -0.00130 1.89666 A19 2.35026 0.00004 0.00000 0.00035 0.00035 2.35062 A20 1.89819 -0.00004 0.00000 -0.00070 -0.00070 1.89749 A21 1.86762 0.00007 0.00000 0.00149 0.00149 1.86911 A22 1.98953 0.00003 0.00000 -0.00036 -0.00036 1.98917 A23 1.86164 -0.00001 0.00000 0.00009 0.00009 1.86173 A24 1.92130 0.00000 0.00000 -0.00057 -0.00057 1.92074 A25 1.92056 -0.00004 0.00000 0.00012 0.00011 1.92068 A26 1.93131 0.00006 0.00000 0.00054 0.00054 1.93185 A27 1.92416 0.00000 0.00000 0.00005 0.00005 1.92421 A28 1.94466 -0.00004 0.00000 -0.00052 -0.00052 1.94414 A29 1.88601 -0.00002 0.00000 -0.00002 -0.00002 1.88600 A30 1.88639 -0.00001 0.00000 0.00019 0.00019 1.88658 A31 1.88960 0.00000 0.00000 -0.00025 -0.00025 1.88935 A32 1.83058 -0.00002 0.00000 -0.00033 -0.00033 1.83025 A33 1.63518 0.00000 0.00000 -0.00050 -0.00050 1.63468 A34 1.95993 0.00012 0.00000 -0.00011 -0.00011 1.95982 A35 1.81007 0.00006 0.00000 -0.00010 -0.00010 1.80998 D1 -1.03183 0.00000 0.00000 -0.00113 -0.00113 -1.03295 D2 1.07087 -0.00001 0.00000 -0.00135 -0.00134 1.06952 D3 -3.13958 0.00000 0.00000 -0.00120 -0.00120 -3.14078 D4 1.03929 0.00000 0.00000 -0.00103 -0.00103 1.03825 D5 -3.14121 -0.00001 0.00000 -0.00125 -0.00125 3.14073 D6 -1.06847 0.00000 0.00000 -0.00111 -0.00111 -1.06957 D7 -3.13340 0.00000 0.00000 -0.00108 -0.00108 -3.13448 D8 -1.03071 -0.00001 0.00000 -0.00130 -0.00130 -1.03201 D9 1.04203 0.00000 0.00000 -0.00116 -0.00116 1.04088 D10 2.62703 -0.00001 0.00000 -0.00076 -0.00076 2.62627 D11 -1.67206 0.00002 0.00000 -0.00014 -0.00014 -1.67220 D12 0.66175 0.00000 0.00000 -0.00090 -0.00090 0.66086 D13 -1.49675 -0.00001 0.00000 -0.00085 -0.00085 -1.49759 D14 0.48735 0.00002 0.00000 -0.00022 -0.00022 0.48713 D15 2.82116 -0.00001 0.00000 -0.00098 -0.00098 2.82018 D16 0.50533 0.00000 0.00000 -0.00093 -0.00093 0.50440 D17 2.48942 0.00002 0.00000 -0.00030 -0.00030 2.48912 D18 -1.45995 0.00000 0.00000 -0.00107 -0.00107 -1.46102 D19 -2.93172 -0.00001 0.00000 -0.00104 -0.00104 -2.93276 D20 1.22112 -0.00001 0.00000 -0.00114 -0.00114 1.21998 D21 -0.73027 -0.00001 0.00000 -0.00090 -0.00090 -0.73117 D22 -0.18549 0.00003 0.00000 0.00353 0.00353 -0.18196 D23 -2.24847 -0.00002 0.00000 0.00226 0.00226 -2.24622 D24 1.89435 0.00004 0.00000 0.00334 0.00334 1.89769 D25 1.20141 0.00003 0.00000 0.01222 0.01222 1.21364 D26 -0.80345 0.00003 0.00000 0.01169 0.01169 -0.79176 D27 -2.93091 0.00001 0.00000 0.01071 0.01071 -2.92020 D28 2.91140 0.00002 0.00000 0.01273 0.01273 2.92414 D29 0.90654 0.00002 0.00000 0.01220 0.01220 0.91874 D30 -1.22093 0.00000 0.00000 0.01122 0.01122 -1.20971 D31 -1.20408 0.00001 0.00000 0.01253 0.01253 -1.19155 D32 3.07424 0.00001 0.00000 0.01200 0.01200 3.08623 D33 0.94677 0.00000 0.00000 0.01101 0.01101 0.95779 D34 0.79326 0.00001 0.00000 0.00112 0.00112 0.79438 D35 -0.91428 0.00004 0.00000 0.00139 0.00139 -0.91288 D36 -3.09317 0.00004 0.00000 0.00143 0.00143 -3.09174 D37 -0.22825 -0.00003 0.00000 -0.00416 -0.00416 -0.23241 D38 0.99881 0.00004 0.00000 0.00458 0.00458 1.00339 D39 3.08421 0.00006 0.00000 0.00494 0.00494 3.08915 D40 -1.10046 0.00003 0.00000 0.00432 0.00432 -1.09614 D41 3.13706 0.00000 0.00000 0.00298 0.00298 3.14003 D42 -1.06073 0.00002 0.00000 0.00333 0.00333 -1.05740 D43 1.03778 -0.00001 0.00000 0.00272 0.00272 1.04050 D44 -1.09919 -0.00003 0.00000 0.00282 0.00282 -1.09637 D45 0.98622 -0.00002 0.00000 0.00317 0.00317 0.98939 D46 3.08473 -0.00004 0.00000 0.00256 0.00256 3.08729 D47 0.55285 0.00002 0.00000 0.00221 0.00221 0.55507 D48 0.88904 0.00007 0.00000 0.00835 0.00835 0.89740 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.027631 0.001800 NO RMS Displacement 0.006877 0.001200 NO Predicted change in Energy=-1.943043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613341 -0.805565 1.494673 2 1 0 -0.967967 -1.212090 2.272949 3 1 0 -2.532976 -0.457865 1.962969 4 1 0 -1.849091 -1.592437 0.783577 5 6 0 -0.916932 0.347743 0.814387 6 1 0 -0.671391 1.139689 1.529706 7 6 0 0.420987 0.032510 0.090692 8 1 0 0.113989 1.027858 -0.729487 9 6 0 1.696133 0.279800 0.851712 10 1 0 1.772848 -0.457488 1.658073 11 1 0 1.600724 1.255855 1.328376 12 6 0 2.951410 0.240983 -0.013382 13 1 0 2.885292 0.970507 -0.821057 14 1 0 3.829287 0.478899 0.585388 15 1 0 3.097507 -0.741688 -0.456794 16 8 0 -1.750268 0.881461 -0.197322 17 8 0 -0.923406 1.731112 -0.930423 18 1 0 -0.723756 -0.623820 -1.897552 19 8 0 0.534007 -1.153906 -0.578809 20 8 0 -0.605367 -1.432159 -1.376498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 H 1.089002 1.764708 0.000000 4 H 1.086464 1.771799 1.773674 0.000000 5 C 1.509268 2.136138 2.140056 2.152712 0.000000 6 H 2.161599 2.484196 2.491063 3.067279 1.095057 7 C 2.609985 2.870621 3.531542 2.876421 1.553427 8 H 3.360357 3.899054 4.057477 3.606799 1.977095 9 C 3.541756 3.367949 4.434456 4.009804 2.614215 10 H 3.407951 2.908533 4.316605 3.895035 2.931743 11 H 3.821952 3.685260 4.519626 4.506750 2.725334 12 C 4.920004 4.764477 5.871357 5.200133 3.957356 13 H 5.362344 5.402241 6.256890 5.617643 4.185621 14 H 5.665584 5.359193 6.576751 6.047619 4.753551 15 H 5.099449 4.919436 6.134993 5.170215 4.349538 16 O 2.393251 3.331244 2.659564 2.663100 1.415224 17 O 3.576566 4.350404 3.969138 3.852359 2.226683 18 H 3.511635 4.218860 4.266667 3.064809 2.887191 19 O 3.005290 3.223637 4.043698 2.779849 2.510213 20 O 3.106808 3.674013 3.977055 2.497692 2.839913 6 7 8 9 10 6 H 0.000000 7 C 2.118938 0.000000 8 H 2.394428 1.325768 0.000000 9 C 2.608496 1.505424 2.358593 0.000000 10 H 2.922628 2.127042 3.264738 1.095307 0.000000 11 H 2.283973 2.102430 2.548954 1.090409 1.753245 12 C 4.038994 2.541127 3.030336 1.524996 2.161164 13 H 4.266697 2.789968 2.773408 2.165486 3.069656 14 H 4.645910 3.472822 3.979157 2.158916 2.501283 15 H 4.657290 2.839521 3.479516 2.172435 2.511604 16 O 2.052629 2.349047 1.944244 3.652417 4.200907 17 O 2.542741 2.394853 1.269303 3.484867 4.331289 18 H 3.854713 2.386278 2.189574 3.772380 4.347778 19 O 3.340569 1.366963 2.226929 2.335047 2.650164 20 O 3.881338 2.313289 2.643441 3.632166 3.976747 11 12 13 14 15 11 H 0.000000 12 C 2.157459 0.000000 13 H 2.520238 1.090374 0.000000 14 H 2.474305 1.088944 1.763772 0.000000 15 H 3.068773 1.087935 1.763331 1.763938 0.000000 16 O 3.700955 4.748665 4.678182 5.648551 5.118873 17 O 3.420420 4.251546 3.885442 5.143327 4.744133 18 H 4.398068 4.219577 4.089737 5.301998 4.085551 19 O 3.253027 2.847676 3.178106 3.857497 2.599296 20 O 4.405519 4.160306 4.273876 5.212226 3.877354 16 17 18 19 20 16 O 0.000000 17 O 1.393931 0.000000 18 H 2.492064 2.553606 0.000000 19 O 3.083207 3.251309 1.897905 0.000000 20 O 2.837973 3.210360 0.968981 1.418416 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617188 -0.596900 1.574551 2 1 0 -0.975634 -0.866992 2.412969 3 1 0 -2.547010 -0.194547 1.973886 4 1 0 -1.833658 -1.488652 0.992897 5 6 0 -0.928564 0.446656 0.729164 6 1 0 -0.702423 1.344228 1.314292 7 6 0 0.422074 0.042934 0.076537 8 1 0 0.111284 0.893224 -0.892008 9 6 0 1.684556 0.425555 0.801824 10 1 0 1.761734 -0.175565 1.714181 11 1 0 1.570128 1.462464 1.119187 12 6 0 2.950468 0.271487 -0.034444 13 1 0 2.884007 0.864897 -0.946783 14 1 0 3.817809 0.613416 0.528229 15 1 0 3.115270 -0.765987 -0.317443 16 8 0 -1.757006 0.803041 -0.361493 17 8 0 -0.933166 1.540460 -1.210343 18 1 0 -0.689804 -0.933214 -1.795677 19 8 0 0.559286 -1.231561 -0.398249 20 8 0 -0.566586 -1.648398 -1.153607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157607 1.1994343 1.1428412 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3298231231 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3177354914 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002874 0.000665 0.000732 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812478381 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000002071 0.000002898 0.000002602 2 1 0.000000774 -0.000002598 -0.000003609 3 1 0.000002137 0.000002445 0.000004003 4 1 -0.000004383 0.000003590 0.000001601 5 6 0.000011005 -0.000007397 0.000007717 6 1 -0.000002566 0.000004132 -0.000003201 7 6 0.000002823 -0.000014179 0.000005652 8 1 -0.000005760 0.000003200 -0.000004813 9 6 -0.000002500 0.000001246 0.000000456 10 1 -0.000000449 0.000003556 0.000000148 11 1 0.000006358 0.000001623 0.000000223 12 6 0.000000173 0.000000343 0.000001951 13 1 0.000002292 -0.000001890 -0.000000686 14 1 0.000000048 -0.000003972 -0.000000593 15 1 -0.000002940 -0.000002234 -0.000000184 16 8 0.000013671 -0.000001493 -0.000021749 17 8 -0.000008703 0.000004526 0.000002757 18 1 -0.000012527 0.000015558 0.000011442 19 8 0.000015605 0.000000714 0.000015318 20 8 -0.000012987 -0.000010067 -0.000019035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021749 RMS 0.000007294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039395 RMS 0.000007112 Search for a saddle point. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08508 0.00134 0.00174 0.00244 0.00540 Eigenvalues --- 0.00857 0.01371 0.02144 0.02291 0.03073 Eigenvalues --- 0.03352 0.03585 0.03768 0.04358 0.04482 Eigenvalues --- 0.04502 0.04553 0.04978 0.06014 0.07118 Eigenvalues --- 0.07323 0.09530 0.10650 0.10738 0.12129 Eigenvalues --- 0.12311 0.13462 0.14044 0.15258 0.15584 Eigenvalues --- 0.16025 0.17323 0.18845 0.19914 0.20866 Eigenvalues --- 0.23392 0.25387 0.27391 0.27616 0.29582 Eigenvalues --- 0.30070 0.30900 0.31742 0.32653 0.32817 Eigenvalues --- 0.32852 0.33039 0.33132 0.33360 0.33507 Eigenvalues --- 0.33870 0.34436 0.45711 0.49285 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73684 0.59103 0.14136 -0.12162 -0.10764 A19 R6 A33 D26 D25 1 0.08319 -0.06699 0.06223 0.06125 0.05706 RFO step: Lambda0=5.456632160D-10 Lambda=-1.62855043D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108738 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05790 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85210 0.00000 0.00000 0.00000 0.00000 2.85211 R5 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 R6 2.93555 -0.00001 0.00000 -0.00003 -0.00003 2.93552 R7 2.67439 0.00001 0.00000 0.00004 0.00004 2.67443 R8 2.50534 0.00001 0.00000 -0.00002 -0.00002 2.50532 R9 2.84484 0.00001 0.00000 0.00001 0.00001 2.84485 R10 2.58319 -0.00001 0.00000 -0.00006 -0.00006 2.58313 R11 2.39863 0.00000 0.00000 0.00014 0.00014 2.39878 R12 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R13 2.06058 0.00000 0.00000 0.00001 0.00001 2.06059 R14 2.88183 0.00000 0.00000 -0.00002 -0.00002 2.88180 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05781 0.00000 0.00000 0.00000 0.00000 2.05780 R17 2.05590 0.00000 0.00000 0.00000 0.00000 2.05589 R18 2.63415 -0.00001 0.00000 0.00002 0.00002 2.63416 R19 1.83111 0.00001 0.00000 0.00003 0.00003 1.83113 R20 2.68042 0.00002 0.00000 0.00007 0.00007 2.68049 A1 1.88822 0.00000 0.00000 0.00002 0.00002 1.88824 A2 1.90262 0.00000 0.00000 -0.00008 -0.00008 1.90254 A3 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A4 1.90652 0.00000 0.00000 0.00005 0.00005 1.90657 A5 1.91719 0.00000 0.00000 0.00009 0.00009 1.91727 A6 1.93751 0.00000 0.00000 -0.00008 -0.00008 1.93743 A7 1.94085 0.00000 0.00000 0.00005 0.00005 1.94089 A8 2.04017 0.00000 0.00000 -0.00003 -0.00003 2.04014 A9 1.91633 0.00000 0.00000 0.00002 0.00002 1.91635 A10 1.83170 0.00000 0.00000 0.00002 0.00002 1.83172 A11 1.90315 0.00000 0.00000 -0.00001 -0.00001 1.90314 A12 1.82413 -0.00001 0.00000 -0.00004 -0.00004 1.82409 A13 1.50717 0.00000 0.00000 0.00001 0.00001 1.50718 A14 2.04956 0.00000 0.00000 -0.00012 -0.00012 2.04944 A15 2.06633 -0.00001 0.00000 -0.00005 -0.00005 2.06628 A16 1.96660 0.00000 0.00000 0.00004 0.00004 1.96664 A17 1.94740 -0.00001 0.00000 -0.00007 -0.00007 1.94733 A18 1.89666 0.00001 0.00000 0.00015 0.00015 1.89681 A19 2.35062 0.00000 0.00000 -0.00003 -0.00003 2.35059 A20 1.89749 0.00000 0.00000 -0.00001 -0.00001 1.89749 A21 1.86911 0.00000 0.00000 -0.00003 -0.00003 1.86908 A22 1.98917 0.00000 0.00000 0.00008 0.00008 1.98925 A23 1.86173 0.00000 0.00000 -0.00005 -0.00005 1.86168 A24 1.92074 0.00000 0.00000 0.00000 0.00000 1.92074 A25 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A26 1.93185 0.00000 0.00000 0.00003 0.00003 1.93187 A27 1.92421 0.00000 0.00000 -0.00002 -0.00002 1.92419 A28 1.94414 0.00000 0.00000 0.00000 0.00000 1.94414 A29 1.88600 0.00000 0.00000 0.00001 0.00001 1.88601 A30 1.88658 0.00000 0.00000 -0.00002 -0.00002 1.88656 A31 1.88935 0.00000 0.00000 0.00001 0.00001 1.88936 A32 1.83025 0.00001 0.00000 -0.00001 -0.00001 1.83024 A33 1.63468 -0.00001 0.00000 -0.00006 -0.00006 1.63463 A34 1.95982 -0.00004 0.00000 0.00002 0.00002 1.95985 A35 1.80998 0.00000 0.00000 0.00008 0.00008 1.81006 D1 -1.03295 0.00000 0.00000 -0.00192 -0.00192 -1.03488 D2 1.06952 0.00000 0.00000 -0.00188 -0.00188 1.06764 D3 -3.14078 -0.00001 0.00000 -0.00195 -0.00195 3.14046 D4 1.03825 0.00000 0.00000 -0.00185 -0.00185 1.03641 D5 3.14073 0.00000 0.00000 -0.00181 -0.00181 3.13892 D6 -1.06957 0.00000 0.00000 -0.00187 -0.00187 -1.07145 D7 -3.13448 0.00000 0.00000 -0.00178 -0.00178 -3.13626 D8 -1.03201 0.00000 0.00000 -0.00173 -0.00173 -1.03374 D9 1.04088 0.00000 0.00000 -0.00180 -0.00180 1.03907 D10 2.62627 0.00000 0.00000 0.00010 0.00010 2.62637 D11 -1.67220 0.00000 0.00000 0.00013 0.00013 -1.67206 D12 0.66086 0.00001 0.00000 0.00018 0.00018 0.66104 D13 -1.49759 0.00000 0.00000 0.00015 0.00015 -1.49744 D14 0.48713 0.00000 0.00000 0.00019 0.00019 0.48731 D15 2.82018 0.00001 0.00000 0.00024 0.00024 2.82042 D16 0.50440 0.00000 0.00000 0.00013 0.00013 0.50453 D17 2.48912 0.00000 0.00000 0.00016 0.00016 2.48928 D18 -1.46102 0.00001 0.00000 0.00022 0.00022 -1.46080 D19 -2.93276 -0.00001 0.00000 -0.00011 -0.00011 -2.93288 D20 1.21998 -0.00001 0.00000 -0.00017 -0.00017 1.21981 D21 -0.73117 0.00000 0.00000 -0.00017 -0.00017 -0.73134 D22 -0.18196 0.00000 0.00000 -0.00010 -0.00010 -0.18206 D23 -2.24622 0.00000 0.00000 0.00002 0.00002 -2.24620 D24 1.89769 -0.00001 0.00000 -0.00016 -0.00016 1.89753 D25 1.21364 0.00000 0.00000 -0.00152 -0.00152 1.21212 D26 -0.79176 0.00000 0.00000 -0.00144 -0.00144 -0.79320 D27 -2.92020 0.00000 0.00000 -0.00146 -0.00146 -2.92167 D28 2.92414 0.00000 0.00000 -0.00154 -0.00154 2.92259 D29 0.91874 0.00000 0.00000 -0.00146 -0.00146 0.91728 D30 -1.20971 0.00000 0.00000 -0.00149 -0.00149 -1.21119 D31 -1.19155 0.00000 0.00000 -0.00149 -0.00149 -1.19305 D32 3.08623 0.00000 0.00000 -0.00141 -0.00141 3.08482 D33 0.95779 0.00000 0.00000 -0.00143 -0.00143 0.95635 D34 0.79438 -0.00001 0.00000 -0.00005 -0.00005 0.79433 D35 -0.91288 0.00000 0.00000 0.00001 0.00001 -0.91288 D36 -3.09174 -0.00001 0.00000 -0.00011 -0.00011 -3.09184 D37 -0.23241 0.00000 0.00000 0.00001 0.00001 -0.23239 D38 1.00339 0.00000 0.00000 0.00000 0.00000 1.00339 D39 3.08915 0.00000 0.00000 0.00002 0.00002 3.08917 D40 -1.09614 0.00000 0.00000 0.00002 0.00002 -1.09613 D41 3.14003 0.00000 0.00000 0.00006 0.00006 3.14009 D42 -1.05740 0.00000 0.00000 0.00008 0.00008 -1.05732 D43 1.04050 0.00000 0.00000 0.00007 0.00007 1.04057 D44 -1.09637 0.00000 0.00000 -0.00001 -0.00001 -1.09638 D45 0.98939 0.00000 0.00000 0.00001 0.00001 0.98940 D46 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D47 0.55507 0.00000 0.00000 0.00009 0.00009 0.55516 D48 0.89740 -0.00004 0.00000 -0.00213 -0.00213 0.89527 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003094 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-8.115469D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612913 -0.805988 1.494477 2 1 0 -0.966563 -1.213509 2.271423 3 1 0 -2.531743 -0.458401 1.964422 4 1 0 -1.849913 -1.592132 0.782987 5 6 0 -0.916997 0.347621 0.814198 6 1 0 -0.671749 1.139681 1.529486 7 6 0 0.420993 0.032902 0.090440 8 1 0 0.113661 1.028230 -0.729626 9 6 0 1.695986 0.280541 0.851610 10 1 0 1.772115 -0.455851 1.658846 11 1 0 1.600763 1.257159 1.327173 12 6 0 2.951592 0.240302 -0.012920 13 1 0 2.886108 0.968956 -0.821430 14 1 0 3.829303 0.478526 0.585968 15 1 0 3.097489 -0.742905 -0.455202 16 8 0 -1.750559 0.881012 -0.197528 17 8 0 -0.924070 1.731135 -0.930518 18 1 0 -0.724997 -0.622711 -1.896462 19 8 0 0.534279 -1.153350 -0.579241 20 8 0 -0.605094 -1.431819 -1.376925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 H 1.088996 1.764717 0.000000 4 H 1.086466 1.771752 1.773704 0.000000 5 C 1.509269 2.136139 2.140115 2.152661 0.000000 6 H 2.161630 2.484933 2.490504 3.067268 1.095054 7 C 2.609949 2.869764 3.531549 2.877042 1.553412 8 H 3.360365 3.898535 4.057847 3.606927 1.977088 9 C 3.541559 3.367080 4.433743 4.010613 2.614111 10 H 3.407055 2.906829 4.314693 3.895812 2.930924 11 H 3.822601 3.686051 4.519606 4.507966 2.725714 12 C 4.919520 4.762744 5.870692 5.200552 3.957477 13 H 5.362373 5.401108 6.257110 5.618115 4.186280 14 H 5.665076 5.357619 6.575779 6.048135 4.753587 15 H 5.098345 4.916551 6.133822 5.170212 4.349335 16 O 2.393282 3.331275 2.660507 2.662278 1.415246 17 O 3.576605 4.350306 3.969805 3.851933 2.226700 18 H 3.510050 4.216475 4.265882 3.063439 2.885495 19 O 3.005229 3.222178 4.043966 2.780749 2.510137 20 O 3.106817 3.672705 3.977954 2.498099 2.839843 6 7 8 9 10 6 H 0.000000 7 C 2.118939 0.000000 8 H 2.394343 1.325759 0.000000 9 C 2.608411 1.505428 2.358622 0.000000 10 H 2.921460 2.127042 3.264622 1.095307 0.000000 11 H 2.284523 2.102420 2.548392 1.090417 1.753217 12 C 4.039369 2.541187 3.031229 1.524984 2.161156 13 H 4.267822 2.790071 2.774599 2.165494 3.069662 14 H 4.646163 3.472853 3.979819 2.158890 2.501230 15 H 4.657282 2.839584 3.480727 2.172420 2.511616 16 O 2.052637 2.349011 1.944253 3.652387 4.200304 17 O 2.542657 2.394899 1.269377 3.484952 4.330949 18 H 3.853048 2.385560 2.188712 3.772124 4.347830 19 O 3.340543 1.366931 2.226842 2.335154 2.650996 20 O 3.881273 2.313314 2.643378 3.632288 3.977379 11 12 13 14 15 11 H 0.000000 12 C 2.157449 0.000000 13 H 2.520251 1.090372 0.000000 14 H 2.474277 1.088942 1.763777 0.000000 15 H 3.068763 1.087932 1.763313 1.763939 0.000000 16 O 3.701021 4.749191 4.679281 5.648958 5.119285 17 O 3.420029 4.252684 3.887193 5.144251 4.745497 18 H 4.397146 4.220170 4.090131 5.302531 4.086940 19 O 3.253054 2.847173 3.177096 3.857191 2.598827 20 O 4.405514 4.160110 4.273264 5.212125 3.877280 16 17 18 19 20 16 O 0.000000 17 O 1.393939 0.000000 18 H 2.489846 2.552110 0.000000 19 O 3.082988 3.251220 1.898005 0.000000 20 O 2.837649 3.210187 0.968995 1.418455 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616285 -0.596892 1.575210 2 1 0 -0.973487 -0.867777 2.412419 3 1 0 -2.545253 -0.194306 1.976279 4 1 0 -1.834080 -1.488250 0.993441 5 6 0 -0.928467 0.446688 0.729194 6 1 0 -0.702551 1.344611 1.313865 7 6 0 0.422103 0.043332 0.076236 8 1 0 0.110656 0.893210 -0.892446 9 6 0 1.684578 0.426712 0.801143 10 1 0 1.761435 -0.173034 1.714432 11 1 0 1.570330 1.464121 1.116959 12 6 0 2.950632 0.271121 -0.034606 13 1 0 2.884540 0.863190 -0.947841 14 1 0 3.817915 0.613665 0.527779 15 1 0 3.115248 -0.766805 -0.316046 16 8 0 -1.757441 0.802246 -0.361356 17 8 0 -0.934266 1.539887 -1.210670 18 1 0 -0.691440 -0.932743 -1.794111 19 8 0 0.559573 -1.231199 -0.398290 20 8 0 -0.566451 -1.648640 -1.153158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160158 1.1993360 1.1428611 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3358891695 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3238014063 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000120 -0.000093 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812478458 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000000362 0.000001895 0.000001168 2 1 -0.000000563 0.000001859 0.000000806 3 1 -0.000000513 0.000002149 0.000000293 4 1 -0.000000537 0.000001562 0.000000555 5 6 0.000002557 0.000000277 -0.000000114 6 1 0.000000709 0.000001673 -0.000000768 7 6 0.000001305 -0.000003467 0.000001848 8 1 0.000001589 0.000003518 -0.000001696 9 6 -0.000000721 -0.000001419 -0.000000539 10 1 0.000000958 -0.000001024 -0.000000163 11 1 0.000000450 -0.000001002 0.000000154 12 6 -0.000000291 -0.000001043 -0.000000603 13 1 0.000000840 -0.000001571 -0.000000410 14 1 0.000000473 -0.000002756 -0.000000363 15 1 -0.000000732 -0.000001893 -0.000000497 16 8 0.000001747 0.000008019 0.000000344 17 8 -0.000004109 -0.000002315 -0.000000181 18 1 -0.000001706 -0.000001275 0.000000112 19 8 0.000001394 -0.000000539 0.000004583 20 8 -0.000002489 -0.000002648 -0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008019 RMS 0.000001989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012484 RMS 0.000001858 Search for a saddle point. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08532 0.00141 0.00168 0.00265 0.00513 Eigenvalues --- 0.00832 0.01328 0.02099 0.02279 0.03074 Eigenvalues --- 0.03353 0.03581 0.03768 0.04358 0.04483 Eigenvalues --- 0.04502 0.04553 0.04979 0.06014 0.07118 Eigenvalues --- 0.07323 0.09535 0.10652 0.10743 0.12129 Eigenvalues --- 0.12312 0.13465 0.14045 0.15259 0.15586 Eigenvalues --- 0.16025 0.17327 0.18848 0.19913 0.20848 Eigenvalues --- 0.23419 0.25382 0.27393 0.27622 0.29585 Eigenvalues --- 0.30070 0.30877 0.31743 0.32655 0.32816 Eigenvalues --- 0.32852 0.33038 0.33132 0.33356 0.33504 Eigenvalues --- 0.33871 0.34436 0.45705 0.49308 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73695 -0.59034 -0.14181 0.12292 0.10725 A19 R6 D26 A33 D25 1 -0.08347 0.06729 -0.06176 -0.06166 -0.05762 RFO step: Lambda0=7.780408262D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029161 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85211 0.00000 0.00000 0.00000 0.00000 2.85210 R5 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R6 2.93552 0.00000 0.00000 0.00001 0.00001 2.93553 R7 2.67443 0.00000 0.00000 0.00000 0.00000 2.67443 R8 2.50532 0.00000 0.00000 0.00003 0.00003 2.50535 R9 2.84485 0.00000 0.00000 0.00000 0.00000 2.84485 R10 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R11 2.39878 0.00000 0.00000 0.00003 0.00003 2.39880 R12 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R13 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R14 2.88180 0.00000 0.00000 0.00000 0.00000 2.88181 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R17 2.05589 0.00000 0.00000 0.00000 0.00000 2.05590 R18 2.63416 0.00000 0.00000 -0.00003 -0.00003 2.63413 R19 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 R20 2.68049 0.00001 0.00000 0.00002 0.00002 2.68051 A1 1.88824 0.00000 0.00000 0.00000 0.00000 1.88824 A2 1.90254 0.00000 0.00000 0.00001 0.00001 1.90255 A3 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A4 1.90657 0.00000 0.00000 -0.00001 -0.00001 1.90656 A5 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A6 1.93743 0.00000 0.00000 0.00000 0.00000 1.93744 A7 1.94089 0.00000 0.00000 0.00001 0.00001 1.94090 A8 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 A9 1.91635 0.00000 0.00000 -0.00001 -0.00001 1.91634 A10 1.83172 0.00000 0.00000 0.00000 0.00000 1.83173 A11 1.90314 0.00000 0.00000 -0.00001 -0.00001 1.90313 A12 1.82409 0.00000 0.00000 0.00001 0.00001 1.82410 A13 1.50718 0.00000 0.00000 0.00000 0.00000 1.50718 A14 2.04944 0.00000 0.00000 0.00001 0.00001 2.04946 A15 2.06628 0.00000 0.00000 0.00001 0.00001 2.06629 A16 1.96664 0.00000 0.00000 0.00001 0.00001 1.96665 A17 1.94733 0.00000 0.00000 0.00002 0.00002 1.94734 A18 1.89681 0.00000 0.00000 -0.00004 -0.00004 1.89678 A19 2.35059 0.00000 0.00000 -0.00002 -0.00002 2.35057 A20 1.89749 0.00000 0.00000 0.00000 0.00000 1.89748 A21 1.86908 0.00000 0.00000 0.00002 0.00002 1.86911 A22 1.98925 0.00000 0.00000 -0.00002 -0.00002 1.98923 A23 1.86168 0.00000 0.00000 0.00001 0.00001 1.86169 A24 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A25 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A26 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A27 1.92419 0.00000 0.00000 0.00000 0.00000 1.92420 A28 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94413 A29 1.88601 0.00000 0.00000 0.00000 0.00000 1.88601 A30 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A31 1.88936 0.00000 0.00000 0.00000 0.00000 1.88935 A32 1.83024 0.00000 0.00000 0.00002 0.00002 1.83026 A33 1.63463 0.00000 0.00000 0.00001 0.00001 1.63464 A34 1.95985 0.00001 0.00000 0.00002 0.00002 1.95987 A35 1.81006 0.00000 0.00000 0.00001 0.00001 1.81006 D1 -1.03488 0.00000 0.00000 0.00020 0.00020 -1.03468 D2 1.06764 0.00000 0.00000 0.00021 0.00021 1.06785 D3 3.14046 0.00000 0.00000 0.00021 0.00021 3.14067 D4 1.03641 0.00000 0.00000 0.00020 0.00020 1.03660 D5 3.13892 0.00000 0.00000 0.00021 0.00021 3.13913 D6 -1.07145 0.00000 0.00000 0.00021 0.00021 -1.07124 D7 -3.13626 0.00000 0.00000 0.00019 0.00019 -3.13607 D8 -1.03374 0.00000 0.00000 0.00020 0.00020 -1.03354 D9 1.03907 0.00000 0.00000 0.00020 0.00020 1.03928 D10 2.62637 0.00000 0.00000 -0.00001 -0.00001 2.62636 D11 -1.67206 0.00000 0.00000 0.00000 0.00000 -1.67206 D12 0.66104 0.00000 0.00000 -0.00003 -0.00003 0.66101 D13 -1.49744 0.00000 0.00000 0.00000 0.00000 -1.49744 D14 0.48731 0.00000 0.00000 0.00001 0.00001 0.48733 D15 2.82042 0.00000 0.00000 -0.00002 -0.00002 2.82040 D16 0.50453 0.00000 0.00000 0.00000 0.00000 0.50453 D17 2.48928 0.00000 0.00000 0.00001 0.00001 2.48929 D18 -1.46080 0.00000 0.00000 -0.00002 -0.00002 -1.46082 D19 -2.93288 0.00000 0.00000 0.00002 0.00002 -2.93286 D20 1.21981 0.00000 0.00000 0.00002 0.00002 1.21983 D21 -0.73134 0.00000 0.00000 0.00002 0.00002 -0.73132 D22 -0.18206 0.00000 0.00000 -0.00003 -0.00003 -0.18209 D23 -2.24620 0.00000 0.00000 -0.00005 -0.00005 -2.24625 D24 1.89753 0.00000 0.00000 -0.00002 -0.00002 1.89751 D25 1.21212 0.00000 0.00000 0.00049 0.00049 1.21261 D26 -0.79320 0.00000 0.00000 0.00047 0.00047 -0.79273 D27 -2.92167 0.00000 0.00000 0.00047 0.00047 -2.92120 D28 2.92259 0.00000 0.00000 0.00050 0.00050 2.92310 D29 0.91728 0.00000 0.00000 0.00048 0.00048 0.91776 D30 -1.21119 0.00000 0.00000 0.00048 0.00048 -1.21071 D31 -1.19305 0.00000 0.00000 0.00051 0.00051 -1.19254 D32 3.08482 0.00000 0.00000 0.00048 0.00048 3.08531 D33 0.95635 0.00000 0.00000 0.00048 0.00048 0.95684 D34 0.79433 0.00000 0.00000 0.00008 0.00008 0.79441 D35 -0.91288 0.00000 0.00000 0.00007 0.00007 -0.91281 D36 -3.09184 0.00000 0.00000 0.00007 0.00007 -3.09178 D37 -0.23239 0.00000 0.00000 0.00004 0.00004 -0.23235 D38 1.00339 0.00000 0.00000 0.00021 0.00021 1.00360 D39 3.08917 0.00000 0.00000 0.00021 0.00021 3.08938 D40 -1.09613 0.00000 0.00000 0.00020 0.00020 -1.09592 D41 3.14009 0.00000 0.00000 0.00019 0.00019 3.14028 D42 -1.05732 0.00000 0.00000 0.00019 0.00019 -1.05713 D43 1.04057 0.00000 0.00000 0.00018 0.00018 1.04075 D44 -1.09638 0.00000 0.00000 0.00019 0.00019 -1.09618 D45 0.98940 0.00000 0.00000 0.00019 0.00019 0.98959 D46 3.08729 0.00000 0.00000 0.00019 0.00019 3.08747 D47 0.55516 0.00000 0.00000 -0.00003 -0.00003 0.55513 D48 0.89527 0.00000 0.00000 -0.00011 -0.00011 0.89515 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.060805D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5093 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5534 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4152 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3258 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5054 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3669 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2694 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(9,12) 1.525 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R19 R(18,20) 0.969 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1881 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0077 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4945 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2385 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8517 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0068 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.205 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.8913 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.7986 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.9499 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0419 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5127 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.3551 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.4245 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.3894 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6803 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.5735 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6795 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.6788 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.7179 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0906 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.9755 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6661 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0502 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0464 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.6882 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2481 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.391 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.0603 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.092 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2521 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8651 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6572 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.2909 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.7086 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.2941 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.1713 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.9349 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.3817 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.847 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -61.3894 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.6944 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.229 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 59.5346 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.4798 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -95.8022 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 37.8747 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.7969 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 27.9211 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.5979 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 28.9075 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 142.6255 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.6977 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -168.0415 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 69.8899 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.9026 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.4315 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -128.6979 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 108.7204 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 69.4494 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -45.4469 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -167.3992 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 167.4523 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 52.5561 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -69.3962 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -68.3564 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 176.7473 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 54.795 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 45.5117 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -52.3039 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -177.1495 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.3152 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.4903 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 176.9964 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.8034 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.9139 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.5799 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.6203 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.8178 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.6883 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.8885 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 31.8082 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 51.2949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612913 -0.805988 1.494477 2 1 0 -0.966563 -1.213509 2.271423 3 1 0 -2.531743 -0.458401 1.964422 4 1 0 -1.849913 -1.592132 0.782987 5 6 0 -0.916997 0.347621 0.814198 6 1 0 -0.671749 1.139681 1.529486 7 6 0 0.420993 0.032902 0.090440 8 1 0 0.113661 1.028230 -0.729626 9 6 0 1.695986 0.280541 0.851610 10 1 0 1.772115 -0.455851 1.658846 11 1 0 1.600763 1.257159 1.327173 12 6 0 2.951592 0.240302 -0.012920 13 1 0 2.886108 0.968956 -0.821430 14 1 0 3.829303 0.478526 0.585968 15 1 0 3.097489 -0.742905 -0.455202 16 8 0 -1.750559 0.881012 -0.197528 17 8 0 -0.924070 1.731135 -0.930518 18 1 0 -0.724997 -0.622711 -1.896462 19 8 0 0.534279 -1.153350 -0.579241 20 8 0 -0.605094 -1.431819 -1.376925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 H 1.088996 1.764717 0.000000 4 H 1.086466 1.771752 1.773704 0.000000 5 C 1.509269 2.136139 2.140115 2.152661 0.000000 6 H 2.161630 2.484933 2.490504 3.067268 1.095054 7 C 2.609949 2.869764 3.531549 2.877042 1.553412 8 H 3.360365 3.898535 4.057847 3.606927 1.977088 9 C 3.541559 3.367080 4.433743 4.010613 2.614111 10 H 3.407055 2.906829 4.314693 3.895812 2.930924 11 H 3.822601 3.686051 4.519606 4.507966 2.725714 12 C 4.919520 4.762744 5.870692 5.200552 3.957477 13 H 5.362373 5.401108 6.257110 5.618115 4.186280 14 H 5.665076 5.357619 6.575779 6.048135 4.753587 15 H 5.098345 4.916551 6.133822 5.170212 4.349335 16 O 2.393282 3.331275 2.660507 2.662278 1.415246 17 O 3.576605 4.350306 3.969805 3.851933 2.226700 18 H 3.510050 4.216475 4.265882 3.063439 2.885495 19 O 3.005229 3.222178 4.043966 2.780749 2.510137 20 O 3.106817 3.672705 3.977954 2.498099 2.839843 6 7 8 9 10 6 H 0.000000 7 C 2.118939 0.000000 8 H 2.394343 1.325759 0.000000 9 C 2.608411 1.505428 2.358622 0.000000 10 H 2.921460 2.127042 3.264622 1.095307 0.000000 11 H 2.284523 2.102420 2.548392 1.090417 1.753217 12 C 4.039369 2.541187 3.031229 1.524984 2.161156 13 H 4.267822 2.790071 2.774599 2.165494 3.069662 14 H 4.646163 3.472853 3.979819 2.158890 2.501230 15 H 4.657282 2.839584 3.480727 2.172420 2.511616 16 O 2.052637 2.349011 1.944253 3.652387 4.200304 17 O 2.542657 2.394899 1.269377 3.484952 4.330949 18 H 3.853048 2.385560 2.188712 3.772124 4.347830 19 O 3.340543 1.366931 2.226842 2.335154 2.650996 20 O 3.881273 2.313314 2.643378 3.632288 3.977379 11 12 13 14 15 11 H 0.000000 12 C 2.157449 0.000000 13 H 2.520251 1.090372 0.000000 14 H 2.474277 1.088942 1.763777 0.000000 15 H 3.068763 1.087932 1.763313 1.763939 0.000000 16 O 3.701021 4.749191 4.679281 5.648958 5.119285 17 O 3.420029 4.252684 3.887193 5.144251 4.745497 18 H 4.397146 4.220170 4.090131 5.302531 4.086940 19 O 3.253054 2.847173 3.177096 3.857191 2.598827 20 O 4.405514 4.160110 4.273264 5.212125 3.877280 16 17 18 19 20 16 O 0.000000 17 O 1.393939 0.000000 18 H 2.489846 2.552110 0.000000 19 O 3.082988 3.251220 1.898005 0.000000 20 O 2.837649 3.210187 0.968995 1.418455 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616285 -0.596892 1.575210 2 1 0 -0.973487 -0.867777 2.412419 3 1 0 -2.545253 -0.194306 1.976279 4 1 0 -1.834080 -1.488250 0.993441 5 6 0 -0.928467 0.446688 0.729194 6 1 0 -0.702551 1.344611 1.313865 7 6 0 0.422103 0.043332 0.076236 8 1 0 0.110656 0.893210 -0.892446 9 6 0 1.684578 0.426712 0.801143 10 1 0 1.761435 -0.173034 1.714432 11 1 0 1.570330 1.464121 1.116959 12 6 0 2.950632 0.271121 -0.034606 13 1 0 2.884540 0.863190 -0.947841 14 1 0 3.817915 0.613665 0.527779 15 1 0 3.115248 -0.766805 -0.316046 16 8 0 -1.757441 0.802246 -0.361356 17 8 0 -0.934266 1.539887 -1.210670 18 1 0 -0.691440 -0.932743 -1.794111 19 8 0 0.559573 -1.231199 -0.398290 20 8 0 -0.566451 -1.648640 -1.153158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160158 1.1993360 1.1428611 ********************************************************************** 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 -- -19.35926 -19.33084 -19.32382 -19.30976 -10.37703 Alpha occ. eigenvalues -- -10.36478 -10.31256 -10.29067 -10.28903 -1.27959 Alpha occ. eigenvalues -- -1.25049 -1.05799 -0.99024 -0.90831 -0.86245 Alpha occ. eigenvalues -- -0.80441 -0.73518 -0.71490 -0.64170 -0.63059 Alpha occ. eigenvalues -- -0.60514 -0.58398 -0.55962 -0.54648 -0.53291 Alpha occ. eigenvalues -- -0.50945 -0.50375 -0.49321 -0.48450 -0.46619 Alpha occ. eigenvalues -- -0.45682 -0.44791 -0.43679 -0.42772 -0.39553 Alpha occ. eigenvalues -- -0.34659 -0.31032 Alpha virt. eigenvalues -- 0.02646 0.03394 0.03902 0.04093 0.05255 Alpha virt. eigenvalues -- 0.05517 0.05637 0.06399 0.06904 0.07689 Alpha virt. eigenvalues -- 0.07948 0.08816 0.09973 0.10322 0.10695 Alpha virt. eigenvalues -- 0.11518 0.11816 0.11893 0.12690 0.12809 Alpha virt. eigenvalues -- 0.13632 0.13772 0.14079 0.14513 0.14988 Alpha virt. eigenvalues -- 0.15344 0.15538 0.16521 0.17000 0.17330 Alpha virt. eigenvalues -- 0.18706 0.19369 0.19948 0.20282 0.20549 Alpha virt. eigenvalues -- 0.21207 0.21547 0.22593 0.22867 0.23365 Alpha virt. eigenvalues -- 0.23475 0.23675 0.24239 0.24702 0.25367 Alpha virt. eigenvalues -- 0.26035 0.26283 0.26583 0.27324 0.27860 Alpha virt. eigenvalues -- 0.28320 0.28806 0.29336 0.29516 0.30204 Alpha virt. eigenvalues -- 0.30788 0.31156 0.32807 0.33270 0.33523 Alpha virt. eigenvalues -- 0.33950 0.34320 0.34404 0.34597 0.35421 Alpha virt. eigenvalues -- 0.36264 0.37163 0.37742 0.37826 0.38165 Alpha virt. eigenvalues -- 0.38659 0.38854 0.39100 0.39422 0.39647 Alpha virt. eigenvalues -- 0.39954 0.41187 0.41753 0.42189 0.42526 Alpha virt. eigenvalues -- 0.43166 0.43404 0.44055 0.44617 0.44931 Alpha virt. eigenvalues -- 0.45021 0.45482 0.46272 0.47104 0.47507 Alpha virt. eigenvalues -- 0.47697 0.48216 0.48882 0.49260 0.50036 Alpha virt. eigenvalues -- 0.50321 0.51015 0.51193 0.52339 0.52952 Alpha virt. eigenvalues -- 0.53253 0.53621 0.54598 0.54859 0.55191 Alpha virt. eigenvalues -- 0.55775 0.56408 0.56594 0.57076 0.58479 Alpha virt. eigenvalues -- 0.59038 0.59113 0.60052 0.60262 0.60726 Alpha virt. eigenvalues -- 0.61485 0.62173 0.62636 0.63494 0.65189 Alpha virt. eigenvalues -- 0.66012 0.66142 0.67317 0.68035 0.69203 Alpha virt. eigenvalues -- 0.69859 0.71136 0.71708 0.72144 0.73386 Alpha virt. eigenvalues -- 0.73923 0.74757 0.75218 0.76409 0.76761 Alpha virt. eigenvalues -- 0.77735 0.77966 0.78915 0.79400 0.79650 Alpha virt. eigenvalues -- 0.80456 0.81323 0.82246 0.82862 0.83529 Alpha virt. eigenvalues -- 0.84214 0.84433 0.84894 0.85221 0.86860 Alpha virt. eigenvalues -- 0.87200 0.87468 0.87843 0.88932 0.89472 Alpha virt. eigenvalues -- 0.90217 0.90596 0.91562 0.92477 0.92629 Alpha virt. eigenvalues -- 0.93381 0.93766 0.94194 0.94943 0.95477 Alpha virt. eigenvalues -- 0.96034 0.96480 0.96790 0.98417 0.98542 Alpha virt. eigenvalues -- 0.99293 1.00346 1.00822 1.01078 1.01722 Alpha virt. eigenvalues -- 1.02532 1.02767 1.03816 1.04670 1.05385 Alpha virt. eigenvalues -- 1.05796 1.06134 1.06531 1.07548 1.08432 Alpha virt. eigenvalues -- 1.09190 1.09856 1.10421 1.10643 1.12091 Alpha virt. eigenvalues -- 1.13528 1.13590 1.14151 1.14277 1.15261 Alpha virt. eigenvalues -- 1.15820 1.16145 1.17519 1.18232 1.19198 Alpha virt. eigenvalues -- 1.19704 1.21059 1.21454 1.21716 1.22750 Alpha virt. eigenvalues -- 1.23481 1.24904 1.25482 1.25629 1.26774 Alpha virt. eigenvalues -- 1.27069 1.27651 1.28093 1.28586 1.29619 Alpha virt. eigenvalues -- 1.30981 1.31889 1.32492 1.33140 1.35021 Alpha virt. eigenvalues -- 1.35778 1.36133 1.36757 1.36980 1.37544 Alpha virt. eigenvalues -- 1.39533 1.40702 1.41023 1.41498 1.42725 Alpha virt. eigenvalues -- 1.44282 1.45198 1.45272 1.45916 1.47051 Alpha virt. eigenvalues -- 1.47995 1.48545 1.49237 1.50194 1.51144 Alpha virt. eigenvalues -- 1.51392 1.51838 1.52611 1.53663 1.54416 Alpha virt. eigenvalues -- 1.54867 1.56542 1.56904 1.57360 1.58143 Alpha virt. eigenvalues -- 1.58364 1.58972 1.60190 1.60648 1.61438 Alpha virt. eigenvalues -- 1.62001 1.62200 1.62824 1.64115 1.65611 Alpha virt. eigenvalues -- 1.66215 1.66228 1.67038 1.67420 1.67915 Alpha virt. eigenvalues -- 1.68852 1.69583 1.70466 1.70809 1.71603 Alpha virt. eigenvalues -- 1.72264 1.72501 1.73492 1.74231 1.75421 Alpha virt. eigenvalues -- 1.76070 1.77876 1.79094 1.79618 1.81616 Alpha virt. eigenvalues -- 1.81788 1.82874 1.83297 1.83965 1.84887 Alpha virt. eigenvalues -- 1.85685 1.86265 1.87629 1.88977 1.90194 Alpha virt. eigenvalues -- 1.90954 1.92488 1.93019 1.94122 1.94966 Alpha virt. eigenvalues -- 1.95849 1.97529 1.98679 2.00214 2.01833 Alpha virt. eigenvalues -- 2.02313 2.04184 2.05539 2.06311 2.07079 Alpha virt. eigenvalues -- 2.08394 2.08768 2.09782 2.10535 2.11455 Alpha virt. eigenvalues -- 2.12254 2.12536 2.12985 2.14768 2.16708 Alpha virt. eigenvalues -- 2.17116 2.18241 2.19092 2.19587 2.19908 Alpha virt. eigenvalues -- 2.21432 2.23493 2.24949 2.26706 2.28094 Alpha virt. eigenvalues -- 2.29426 2.29885 2.31201 2.32034 2.32786 Alpha virt. eigenvalues -- 2.33357 2.35466 2.37727 2.38513 2.40350 Alpha virt. eigenvalues -- 2.41225 2.42606 2.43438 2.44231 2.45745 Alpha virt. eigenvalues -- 2.47790 2.48212 2.50372 2.52713 2.53786 Alpha virt. eigenvalues -- 2.55312 2.57103 2.58729 2.59926 2.62157 Alpha virt. eigenvalues -- 2.63051 2.64091 2.64787 2.67261 2.69396 Alpha virt. eigenvalues -- 2.69750 2.71038 2.72522 2.74498 2.75282 Alpha virt. eigenvalues -- 2.76906 2.78687 2.82357 2.82791 2.87074 Alpha virt. eigenvalues -- 2.88355 2.89890 2.90283 2.93020 2.94169 Alpha virt. eigenvalues -- 2.95629 2.97020 2.99867 3.01341 3.02434 Alpha virt. eigenvalues -- 3.05360 3.07115 3.10650 3.11497 3.12982 Alpha virt. eigenvalues -- 3.16087 3.18153 3.19420 3.21305 3.22186 Alpha virt. eigenvalues -- 3.22508 3.23823 3.25748 3.26638 3.28781 Alpha virt. eigenvalues -- 3.30080 3.31953 3.32583 3.34850 3.35734 Alpha virt. eigenvalues -- 3.36036 3.38473 3.39340 3.41018 3.42492 Alpha virt. eigenvalues -- 3.42716 3.44901 3.45390 3.46829 3.47167 Alpha virt. eigenvalues -- 3.49503 3.51126 3.52081 3.52575 3.54632 Alpha virt. eigenvalues -- 3.56107 3.56430 3.58912 3.59548 3.59597 Alpha virt. eigenvalues -- 3.61775 3.64237 3.64907 3.66366 3.67242 Alpha virt. eigenvalues -- 3.68340 3.70009 3.70739 3.73557 3.73691 Alpha virt. eigenvalues -- 3.74485 3.75024 3.76473 3.78949 3.79594 Alpha virt. eigenvalues -- 3.81106 3.82365 3.83598 3.83658 3.85971 Alpha virt. eigenvalues -- 3.87570 3.87950 3.90592 3.92914 3.93545 Alpha virt. eigenvalues -- 3.94199 3.95350 3.97436 3.99043 3.99628 Alpha virt. eigenvalues -- 4.01563 4.02080 4.03401 4.04702 4.05762 Alpha virt. eigenvalues -- 4.07142 4.08256 4.09060 4.10765 4.11404 Alpha virt. eigenvalues -- 4.12567 4.15031 4.18755 4.19185 4.21222 Alpha virt. eigenvalues -- 4.23499 4.24034 4.25918 4.26920 4.27444 Alpha virt. eigenvalues -- 4.28758 4.30536 4.32531 4.35014 4.37131 Alpha virt. eigenvalues -- 4.37628 4.39379 4.40247 4.41670 4.42017 Alpha virt. eigenvalues -- 4.42987 4.45860 4.47434 4.49928 4.50740 Alpha virt. eigenvalues -- 4.51667 4.52622 4.53668 4.55963 4.58344 Alpha virt. eigenvalues -- 4.59005 4.60250 4.60544 4.61553 4.63650 Alpha virt. eigenvalues -- 4.64542 4.64730 4.66495 4.69800 4.70630 Alpha virt. eigenvalues -- 4.72012 4.73579 4.74773 4.75269 4.78375 Alpha virt. eigenvalues -- 4.79316 4.80839 4.81427 4.83922 4.87094 Alpha virt. eigenvalues -- 4.88853 4.92045 4.92311 4.93678 4.95099 Alpha virt. eigenvalues -- 4.96707 4.98311 5.00695 5.00856 5.04194 Alpha virt. eigenvalues -- 5.06009 5.06561 5.08567 5.10431 5.11868 Alpha virt. eigenvalues -- 5.12630 5.13942 5.17436 5.17717 5.18873 Alpha virt. eigenvalues -- 5.20027 5.21305 5.22143 5.24549 5.26369 Alpha virt. eigenvalues -- 5.27913 5.29351 5.31044 5.31953 5.35265 Alpha virt. eigenvalues -- 5.37124 5.39718 5.41488 5.43852 5.49151 Alpha virt. eigenvalues -- 5.49556 5.50251 5.52488 5.58877 5.59695 Alpha virt. eigenvalues -- 5.60037 5.62602 5.66039 5.70386 5.71841 Alpha virt. eigenvalues -- 5.76022 5.77921 5.85948 5.87593 5.91252 Alpha virt. eigenvalues -- 5.92746 5.93053 5.96093 5.97036 5.98420 Alpha virt. eigenvalues -- 6.02587 6.03626 6.08536 6.11043 6.14205 Alpha virt. eigenvalues -- 6.18169 6.22615 6.26357 6.29094 6.32479 Alpha virt. eigenvalues -- 6.39709 6.44467 6.45884 6.48132 6.50323 Alpha virt. eigenvalues -- 6.52565 6.54896 6.56678 6.57463 6.60924 Alpha virt. eigenvalues -- 6.63262 6.65049 6.66629 6.68342 6.71845 Alpha virt. eigenvalues -- 6.73365 6.76596 6.78745 6.78864 6.80540 Alpha virt. eigenvalues -- 6.90404 6.93239 6.96245 6.98303 7.00439 Alpha virt. eigenvalues -- 7.01015 7.03180 7.03970 7.06615 7.08490 Alpha virt. eigenvalues -- 7.11655 7.12549 7.15132 7.15486 7.20823 Alpha virt. eigenvalues -- 7.30046 7.31939 7.35300 7.40760 7.43175 Alpha virt. eigenvalues -- 7.47881 7.54296 7.66485 7.69061 7.71190 Alpha virt. eigenvalues -- 7.88449 7.93101 8.00354 8.20037 8.44715 Alpha virt. eigenvalues -- 8.47853 14.27179 15.14581 15.41281 15.72630 Alpha virt. eigenvalues -- 17.20370 17.51022 18.00372 18.50779 19.17122 Beta occ. eigenvalues -- -19.35567 -19.33056 -19.32202 -19.29899 -10.37123 Beta occ. eigenvalues -- -10.36445 -10.31280 -10.29061 -10.28885 -1.27355 Beta occ. eigenvalues -- -1.23846 -1.05269 -0.97196 -0.90237 -0.85682 Beta occ. eigenvalues -- -0.79745 -0.73134 -0.71013 -0.63028 -0.61574 Beta occ. eigenvalues -- -0.59455 -0.57975 -0.55256 -0.54085 -0.52780 Beta occ. eigenvalues -- -0.50072 -0.49601 -0.49035 -0.47655 -0.46131 Beta occ. eigenvalues -- -0.44963 -0.44200 -0.42638 -0.41326 -0.37443 Beta occ. eigenvalues -- -0.32790 Beta virt. eigenvalues -- -0.05926 0.02777 0.03447 0.03956 0.04218 Beta virt. eigenvalues -- 0.05368 0.05566 0.05694 0.06461 0.07054 Beta virt. eigenvalues -- 0.07785 0.08057 0.09027 0.10140 0.10456 Beta virt. eigenvalues -- 0.10799 0.11645 0.11939 0.12021 0.12785 Beta virt. eigenvalues -- 0.12896 0.13681 0.13916 0.14418 0.14614 Beta virt. eigenvalues -- 0.15118 0.15449 0.15708 0.16591 0.17066 Beta virt. eigenvalues -- 0.17482 0.18828 0.19498 0.20029 0.20661 Beta virt. eigenvalues -- 0.20994 0.21378 0.21641 0.22770 0.23027 Beta virt. eigenvalues -- 0.23458 0.23616 0.23797 0.24367 0.24909 Beta virt. eigenvalues -- 0.25811 0.26152 0.26401 0.26751 0.27475 Beta virt. eigenvalues -- 0.27982 0.28530 0.28973 0.29415 0.29876 Beta virt. eigenvalues -- 0.30598 0.31121 0.31214 0.32949 0.33405 Beta virt. eigenvalues -- 0.33624 0.34063 0.34438 0.34588 0.35018 Beta virt. eigenvalues -- 0.35490 0.36352 0.37241 0.37870 0.38013 Beta virt. eigenvalues -- 0.38295 0.38762 0.39114 0.39229 0.39512 Beta virt. eigenvalues -- 0.39929 0.40017 0.41321 0.41822 0.42326 Beta virt. eigenvalues -- 0.42600 0.43251 0.43495 0.44145 0.44673 Beta virt. eigenvalues -- 0.45014 0.45137 0.45645 0.46360 0.47238 Beta virt. eigenvalues -- 0.47734 0.47832 0.48299 0.49021 0.49327 Beta virt. eigenvalues -- 0.50228 0.50565 0.51101 0.51265 0.52449 Beta virt. eigenvalues -- 0.53077 0.53425 0.53747 0.54679 0.54919 Beta virt. eigenvalues -- 0.55325 0.55928 0.56516 0.56724 0.57159 Beta virt. eigenvalues -- 0.58555 0.59160 0.59218 0.60116 0.60386 Beta virt. eigenvalues -- 0.60806 0.61668 0.62308 0.62744 0.63582 Beta virt. eigenvalues -- 0.65356 0.66067 0.66280 0.67458 0.68117 Beta virt. eigenvalues -- 0.69304 0.69949 0.71239 0.71800 0.72243 Beta virt. eigenvalues -- 0.73523 0.74059 0.74824 0.75363 0.76525 Beta virt. eigenvalues -- 0.76818 0.77828 0.78053 0.78977 0.79523 Beta virt. eigenvalues -- 0.79697 0.80526 0.81449 0.82367 0.83032 Beta virt. eigenvalues -- 0.83627 0.84288 0.84484 0.85013 0.85348 Beta virt. eigenvalues -- 0.86934 0.87299 0.87573 0.87919 0.88996 Beta virt. eigenvalues -- 0.89526 0.90339 0.90688 0.91674 0.92524 Beta virt. eigenvalues -- 0.92769 0.93500 0.93900 0.94258 0.95122 Beta virt. eigenvalues -- 0.95583 0.96110 0.96530 0.96871 0.98518 Beta virt. eigenvalues -- 0.98685 0.99361 1.00430 1.00949 1.01148 Beta virt. eigenvalues -- 1.01762 1.02614 1.03021 1.03946 1.04841 Beta virt. eigenvalues -- 1.05513 1.05902 1.06231 1.06588 1.07652 Beta virt. eigenvalues -- 1.08475 1.09270 1.09932 1.10483 1.10675 Beta virt. eigenvalues -- 1.12242 1.13601 1.13728 1.14224 1.14332 Beta virt. eigenvalues -- 1.15384 1.15942 1.16243 1.17613 1.18300 Beta virt. eigenvalues -- 1.19249 1.19757 1.21087 1.21557 1.21869 Beta virt. eigenvalues -- 1.22893 1.23537 1.24962 1.25546 1.25714 Beta virt. eigenvalues -- 1.26823 1.27170 1.27703 1.28207 1.28631 Beta virt. eigenvalues -- 1.29694 1.31107 1.31950 1.32564 1.33233 Beta virt. eigenvalues -- 1.35080 1.35842 1.36265 1.36831 1.37054 Beta virt. eigenvalues -- 1.37641 1.39761 1.40767 1.41181 1.41628 Beta virt. eigenvalues -- 1.42818 1.44383 1.45417 1.45474 1.46051 Beta virt. eigenvalues -- 1.47202 1.48079 1.48621 1.49384 1.50337 Beta virt. eigenvalues -- 1.51210 1.51511 1.52005 1.52739 1.53736 Beta virt. eigenvalues -- 1.54507 1.54966 1.56633 1.57008 1.57473 Beta virt. eigenvalues -- 1.58238 1.58475 1.59128 1.60262 1.60793 Beta virt. eigenvalues -- 1.61559 1.62113 1.62312 1.62921 1.64329 Beta virt. eigenvalues -- 1.65809 1.66319 1.66333 1.67130 1.67485 Beta virt. eigenvalues -- 1.68004 1.68992 1.69753 1.70542 1.71014 Beta virt. eigenvalues -- 1.71750 1.72380 1.72636 1.73598 1.74318 Beta virt. eigenvalues -- 1.75543 1.76350 1.77986 1.79335 1.79806 Beta virt. eigenvalues -- 1.81743 1.82092 1.83007 1.83445 1.84192 Beta virt. eigenvalues -- 1.85045 1.85885 1.86461 1.87761 1.89119 Beta virt. eigenvalues -- 1.90344 1.91110 1.92606 1.93173 1.94222 Beta virt. eigenvalues -- 1.95112 1.96263 1.97756 1.98873 2.00467 Beta virt. eigenvalues -- 2.01957 2.02503 2.04303 2.05773 2.06594 Beta virt. eigenvalues -- 2.07251 2.08515 2.08898 2.09971 2.10688 Beta virt. eigenvalues -- 2.11675 2.12384 2.12743 2.13033 2.14858 Beta virt. eigenvalues -- 2.16845 2.17295 2.18487 2.19252 2.19755 Beta virt. eigenvalues -- 2.20221 2.21776 2.23714 2.25105 2.26965 Beta virt. eigenvalues -- 2.28444 2.29716 2.30068 2.31452 2.32212 Beta virt. eigenvalues -- 2.32933 2.33552 2.35626 2.37972 2.38723 Beta virt. eigenvalues -- 2.40621 2.41566 2.42806 2.43725 2.44360 Beta virt. eigenvalues -- 2.46056 2.48118 2.48485 2.50577 2.53055 Beta virt. eigenvalues -- 2.54065 2.55581 2.57432 2.59060 2.60249 Beta virt. eigenvalues -- 2.62362 2.63413 2.64425 2.65103 2.67437 Beta virt. eigenvalues -- 2.69595 2.70023 2.71318 2.72881 2.74829 Beta virt. eigenvalues -- 2.75446 2.77152 2.78925 2.82735 2.82980 Beta virt. eigenvalues -- 2.87331 2.88550 2.90172 2.90616 2.93375 Beta virt. eigenvalues -- 2.94623 2.95834 2.97401 3.00298 3.01594 Beta virt. eigenvalues -- 3.02838 3.05719 3.07407 3.11012 3.11729 Beta virt. eigenvalues -- 3.13446 3.16267 3.18451 3.19590 3.21592 Beta virt. eigenvalues -- 3.22442 3.22757 3.24026 3.25924 3.26935 Beta virt. eigenvalues -- 3.29101 3.30222 3.32224 3.32772 3.35252 Beta virt. eigenvalues -- 3.35995 3.36459 3.38670 3.39744 3.41410 Beta virt. eigenvalues -- 3.42820 3.42848 3.45013 3.45538 3.46979 Beta virt. eigenvalues -- 3.47425 3.49743 3.51405 3.52303 3.52848 Beta virt. eigenvalues -- 3.54787 3.56329 3.56668 3.59240 3.59703 Beta virt. eigenvalues -- 3.59825 3.61987 3.64522 3.65180 3.66592 Beta virt. eigenvalues -- 3.67452 3.68533 3.70135 3.70919 3.73746 Beta virt. eigenvalues -- 3.73873 3.74602 3.75293 3.76745 3.79209 Beta virt. eigenvalues -- 3.79780 3.81409 3.82563 3.83923 3.84134 Beta virt. eigenvalues -- 3.86260 3.87983 3.88327 3.91177 3.93236 Beta virt. eigenvalues -- 3.93734 3.94568 3.95661 3.97623 3.99220 Beta virt. eigenvalues -- 3.99986 4.01738 4.02325 4.03594 4.05021 Beta virt. eigenvalues -- 4.05904 4.07383 4.08607 4.09364 4.11039 Beta virt. eigenvalues -- 4.11653 4.12840 4.15177 4.19080 4.19477 Beta virt. eigenvalues -- 4.21662 4.23721 4.24243 4.26227 4.27170 Beta virt. eigenvalues -- 4.27653 4.29152 4.30914 4.33032 4.35313 Beta virt. eigenvalues -- 4.37470 4.37883 4.39715 4.40518 4.41908 Beta virt. eigenvalues -- 4.42257 4.43491 4.46049 4.47764 4.50255 Beta virt. eigenvalues -- 4.51159 4.51801 4.52848 4.54015 4.56062 Beta virt. eigenvalues -- 4.58685 4.59143 4.60464 4.60646 4.61798 Beta virt. eigenvalues -- 4.63846 4.64744 4.64995 4.66643 4.69960 Beta virt. eigenvalues -- 4.70938 4.72315 4.73985 4.74985 4.75562 Beta virt. eigenvalues -- 4.78633 4.79548 4.81081 4.81513 4.84001 Beta virt. eigenvalues -- 4.87328 4.88949 4.92181 4.92533 4.93881 Beta virt. eigenvalues -- 4.95283 4.96892 4.98469 5.00869 5.01025 Beta virt. eigenvalues -- 5.04311 5.06249 5.06681 5.08801 5.10633 Beta virt. eigenvalues -- 5.12097 5.12798 5.14079 5.17546 5.17878 Beta virt. eigenvalues -- 5.18983 5.20206 5.21424 5.22360 5.24694 Beta virt. eigenvalues -- 5.26578 5.28039 5.29521 5.31187 5.32291 Beta virt. eigenvalues -- 5.35570 5.37312 5.39858 5.41630 5.44102 Beta virt. eigenvalues -- 5.49291 5.49701 5.50344 5.52730 5.59005 Beta virt. eigenvalues -- 5.59869 5.60338 5.62911 5.66279 5.70841 Beta virt. eigenvalues -- 5.72114 5.76324 5.78141 5.86312 5.87902 Beta virt. eigenvalues -- 5.92002 5.92868 5.93152 5.96189 5.97140 Beta virt. eigenvalues -- 5.98558 6.02777 6.03830 6.08860 6.11337 Beta virt. eigenvalues -- 6.14818 6.18726 6.23352 6.26571 6.29758 Beta virt. eigenvalues -- 6.32834 6.40310 6.44860 6.46260 6.48570 Beta virt. eigenvalues -- 6.50433 6.52704 6.55356 6.56878 6.57546 Beta virt. eigenvalues -- 6.61761 6.64282 6.65919 6.67435 6.69150 Beta virt. eigenvalues -- 6.72349 6.74306 6.77020 6.79180 6.79699 Beta virt. eigenvalues -- 6.81648 6.91037 6.93799 6.97443 6.99217 Beta virt. eigenvalues -- 7.01061 7.02109 7.03557 7.05014 7.06964 Beta virt. eigenvalues -- 7.09255 7.12216 7.13456 7.15724 7.17423 Beta virt. eigenvalues -- 7.22926 7.30928 7.32928 7.36067 7.41567 Beta virt. eigenvalues -- 7.43846 7.48694 7.55949 7.67038 7.70023 Beta virt. eigenvalues -- 7.72362 7.88932 7.93991 8.02044 8.20200 Beta virt. eigenvalues -- 8.45201 8.48110 14.28548 15.14912 15.41519 Beta virt. eigenvalues -- 15.72961 17.20597 17.51181 18.00528 18.50911 Beta virt. eigenvalues -- 19.17451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.047442 0.386023 0.433123 0.342516 -0.198177 -0.086632 2 H 0.386023 0.356262 -0.006164 -0.011746 0.007880 -0.010352 3 H 0.433123 -0.006164 0.382133 -0.000923 -0.012168 -0.021230 4 H 0.342516 -0.011746 -0.000923 0.403984 -0.034111 0.006256 5 C -0.198177 0.007880 -0.012168 -0.034111 6.080318 0.435490 6 H -0.086632 -0.010352 -0.021230 0.006256 0.435490 0.605851 7 C -0.005768 -0.008049 0.001743 -0.035619 -0.279116 -0.145924 8 H 0.012301 0.003372 -0.002808 -0.000072 -0.071272 -0.036121 9 C -0.047871 0.010401 -0.001083 -0.008104 -0.127356 -0.031398 10 H -0.004776 0.002575 -0.000056 -0.002797 -0.020150 -0.018822 11 H 0.002564 0.002502 -0.000133 0.001165 -0.041595 -0.013509 12 C 0.002497 -0.000880 -0.000297 0.001261 0.012904 0.015225 13 H 0.000089 0.000052 0.000033 -0.000225 0.003796 0.001095 14 H 0.000921 -0.000148 0.000020 0.000125 0.001716 0.000288 15 H -0.000713 -0.000182 0.000086 -0.000140 0.003605 0.001162 16 O 0.067399 -0.003072 0.003935 0.015536 -0.150407 -0.105568 17 O -0.020568 -0.001428 -0.000561 -0.001008 0.024038 0.033614 18 H -0.003115 -0.000067 -0.000208 -0.003840 -0.004408 0.001450 19 O 0.058045 0.004413 0.000298 0.012938 0.010777 0.005971 20 O 0.011592 0.002805 0.001856 -0.015576 -0.054495 0.004469 7 8 9 10 11 12 1 C -0.005768 0.012301 -0.047871 -0.004776 0.002564 0.002497 2 H -0.008049 0.003372 0.010401 0.002575 0.002502 -0.000880 3 H 0.001743 -0.002808 -0.001083 -0.000056 -0.000133 -0.000297 4 H -0.035619 -0.000072 -0.008104 -0.002797 0.001165 0.001261 5 C -0.279116 -0.071272 -0.127356 -0.020150 -0.041595 0.012904 6 H -0.145924 -0.036121 -0.031398 -0.018822 -0.013509 0.015225 7 C 6.953862 0.125640 -0.742797 0.001153 -0.185890 0.094771 8 H 0.125640 0.562621 -0.083914 0.009542 -0.002459 -0.004274 9 C -0.742797 -0.083914 6.604727 0.436524 0.593999 -0.176271 10 H 0.001153 0.009542 0.436524 0.510139 -0.056217 -0.070139 11 H -0.185890 -0.002459 0.593999 -0.056217 0.506416 -0.041317 12 C 0.094771 -0.004274 -0.176271 -0.070139 -0.041317 5.962646 13 H 0.041579 -0.013072 -0.009988 0.005652 -0.019774 0.371740 14 H -0.025104 -0.001560 -0.048047 -0.002378 -0.007842 0.447819 15 H -0.007143 -0.007957 0.027272 -0.011302 0.004190 0.369497 16 O 0.105709 0.014823 -0.022525 0.003708 -0.004374 -0.001365 17 O -0.200966 -0.017203 0.021843 -0.004518 0.006121 0.007498 18 H -0.016427 -0.006893 0.018926 0.000486 0.003121 -0.006362 19 O -0.376221 0.026451 0.031972 -0.020639 0.003155 -0.001655 20 O -0.146308 0.007972 0.023714 -0.005838 0.006973 0.001385 13 14 15 16 17 18 1 C 0.000089 0.000921 -0.000713 0.067399 -0.020568 -0.003115 2 H 0.000052 -0.000148 -0.000182 -0.003072 -0.001428 -0.000067 3 H 0.000033 0.000020 0.000086 0.003935 -0.000561 -0.000208 4 H -0.000225 0.000125 -0.000140 0.015536 -0.001008 -0.003840 5 C 0.003796 0.001716 0.003605 -0.150407 0.024038 -0.004408 6 H 0.001095 0.000288 0.001162 -0.105568 0.033614 0.001450 7 C 0.041579 -0.025104 -0.007143 0.105709 -0.200966 -0.016427 8 H -0.013072 -0.001560 -0.007957 0.014823 -0.017203 -0.006893 9 C -0.009988 -0.048047 0.027272 -0.022525 0.021843 0.018926 10 H 0.005652 -0.002378 -0.011302 0.003708 -0.004518 0.000486 11 H -0.019774 -0.007842 0.004190 -0.004374 0.006121 0.003121 12 C 0.371740 0.447819 0.369497 -0.001365 0.007498 -0.006362 13 H 0.361191 -0.000888 0.009022 0.000087 -0.004315 -0.000571 14 H -0.000888 0.390221 -0.007101 0.000052 0.000763 -0.000604 15 H 0.009022 -0.007101 0.346724 -0.000322 -0.000580 0.000805 16 O 0.000087 0.000052 -0.000322 8.808136 -0.249291 0.008226 17 O -0.004315 0.000763 -0.000580 -0.249291 8.910937 0.004949 18 H -0.000571 -0.000604 0.000805 0.008226 0.004949 0.551492 19 O -0.003981 0.006690 -0.007376 0.015379 0.025113 0.046644 20 O -0.002791 -0.000299 -0.000099 -0.020999 0.009114 0.193373 19 20 1 C 0.058045 0.011592 2 H 0.004413 0.002805 3 H 0.000298 0.001856 4 H 0.012938 -0.015576 5 C 0.010777 -0.054495 6 H 0.005971 0.004469 7 C -0.376221 -0.146308 8 H 0.026451 0.007972 9 C 0.031972 0.023714 10 H -0.020639 -0.005838 11 H 0.003155 0.006973 12 C -0.001655 0.001385 13 H -0.003981 -0.002791 14 H 0.006690 -0.000299 15 H -0.007376 -0.000099 16 O 0.015379 -0.020999 17 O 0.025113 0.009114 18 H 0.046644 0.193373 19 O 8.965912 -0.218059 20 O -0.218059 8.551879 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015228 -0.009126 0.008795 -0.006581 -0.005112 -0.002137 2 H -0.009126 0.006453 -0.002824 0.001551 0.006327 -0.000987 3 H 0.008795 -0.002824 0.004079 -0.000049 -0.006882 -0.000550 4 H -0.006581 0.001551 -0.000049 -0.004633 0.005994 -0.000117 5 C -0.005112 0.006327 -0.006882 0.005994 0.028591 0.001143 6 H -0.002137 -0.000987 -0.000550 -0.000117 0.001143 0.008223 7 C 0.001564 -0.003207 0.000257 0.003001 -0.023272 -0.015421 8 H -0.000838 -0.001543 0.000314 -0.000732 0.009268 -0.003630 9 C 0.001436 0.001200 0.000019 0.000124 0.001997 0.001880 10 H 0.000066 -0.000076 -0.000016 0.000365 -0.000266 0.000244 11 H -0.000854 0.000657 -0.000086 -0.000155 0.000440 -0.000590 12 C 0.000073 -0.000143 0.000073 -0.000143 0.000552 -0.000059 13 H -0.000122 0.000028 0.000011 -0.000049 0.000045 -0.000172 14 H 0.000122 -0.000091 0.000004 0.000023 0.000470 0.000253 15 H -0.000038 0.000057 0.000001 -0.000022 -0.000392 -0.000148 16 O 0.003056 -0.000062 0.001240 -0.000433 -0.008692 -0.005342 17 O 0.001247 -0.000822 -0.000570 0.001202 0.013054 0.012852 18 H -0.000183 0.000154 0.000005 -0.000067 -0.003219 -0.000379 19 O -0.002893 0.002476 -0.000508 -0.000712 0.004985 0.001744 20 O 0.002401 -0.001555 0.000450 -0.000806 0.002447 0.000987 7 8 9 10 11 12 1 C 0.001564 -0.000838 0.001436 0.000066 -0.000854 0.000073 2 H -0.003207 -0.001543 0.001200 -0.000076 0.000657 -0.000143 3 H 0.000257 0.000314 0.000019 -0.000016 -0.000086 0.000073 4 H 0.003001 -0.000732 0.000124 0.000365 -0.000155 -0.000143 5 C -0.023272 0.009268 0.001997 -0.000266 0.000440 0.000552 6 H -0.015421 -0.003630 0.001880 0.000244 -0.000590 -0.000059 7 C 0.807640 -0.038718 -0.030721 -0.002355 0.008422 0.001610 8 H -0.038718 -0.064887 0.011806 -0.001766 -0.000535 0.000250 9 C -0.030721 0.011806 -0.020993 0.007442 -0.005529 0.001876 10 H -0.002355 -0.001766 0.007442 0.005634 0.004174 0.000802 11 H 0.008422 -0.000535 -0.005529 0.004174 -0.003008 0.000259 12 C 0.001610 0.000250 0.001876 0.000802 0.000259 0.009891 13 H 0.004135 -0.000624 0.000606 0.000385 -0.000179 -0.000957 14 H -0.004854 0.001117 0.000169 -0.001042 0.000058 -0.000596 15 H 0.001095 -0.000439 0.000406 0.000306 0.000011 0.000073 16 O 0.018338 -0.002755 -0.000732 0.000080 -0.000342 -0.000080 17 O -0.132335 -0.027373 0.005989 -0.000459 0.000232 0.000184 18 H 0.016841 -0.001078 -0.000450 -0.000025 0.000127 -0.000134 19 O -0.102848 0.005354 0.009577 0.001383 0.000248 -0.000214 20 O -0.020552 0.005419 0.001079 0.000308 -0.000771 -0.000006 13 14 15 16 17 18 1 C -0.000122 0.000122 -0.000038 0.003056 0.001247 -0.000183 2 H 0.000028 -0.000091 0.000057 -0.000062 -0.000822 0.000154 3 H 0.000011 0.000004 0.000001 0.001240 -0.000570 0.000005 4 H -0.000049 0.000023 -0.000022 -0.000433 0.001202 -0.000067 5 C 0.000045 0.000470 -0.000392 -0.008692 0.013054 -0.003219 6 H -0.000172 0.000253 -0.000148 -0.005342 0.012852 -0.000379 7 C 0.004135 -0.004854 0.001095 0.018338 -0.132335 0.016841 8 H -0.000624 0.001117 -0.000439 -0.002755 -0.027373 -0.001078 9 C 0.000606 0.000169 0.000406 -0.000732 0.005989 -0.000450 10 H 0.000385 -0.001042 0.000306 0.000080 -0.000459 -0.000025 11 H -0.000179 0.000058 0.000011 -0.000342 0.000232 0.000127 12 C -0.000957 -0.000596 0.000073 -0.000080 0.000184 -0.000134 13 H 0.000728 -0.000456 -0.000117 0.000117 -0.001244 0.000098 14 H -0.000456 0.000617 -0.000102 -0.000087 0.000617 -0.000076 15 H -0.000117 -0.000102 -0.000149 0.000079 -0.000252 0.000097 16 O 0.000117 -0.000087 0.000079 0.087300 -0.040160 0.003324 17 O -0.001244 0.000617 -0.000252 -0.040160 0.562232 -0.006985 18 H 0.000098 -0.000076 0.000097 0.003324 -0.006985 0.004512 19 O -0.001119 0.001074 -0.000402 -0.001728 0.014412 -0.003410 20 O -0.000099 0.000185 -0.000090 -0.005273 0.006470 -0.002737 19 20 1 C -0.002893 0.002401 2 H 0.002476 -0.001555 3 H -0.000508 0.000450 4 H -0.000712 -0.000806 5 C 0.004985 0.002447 6 H 0.001744 0.000987 7 C -0.102848 -0.020552 8 H 0.005354 0.005419 9 C 0.009577 0.001079 10 H 0.001383 0.000308 11 H 0.000248 -0.000771 12 C -0.000214 -0.000006 13 H -0.001119 -0.000099 14 H 0.001074 0.000185 15 H -0.000402 -0.000090 16 O -0.001728 -0.005273 17 O 0.014412 0.006470 18 H -0.003410 -0.002737 19 O 0.196613 -0.009621 20 O -0.009621 0.019545 Mulliken charges and spin densities: 1 2 1 C -0.996895 0.006106 2 H 0.265805 -0.001534 3 H 0.222405 0.003763 4 H 0.330382 -0.002238 5 C 0.412731 0.027478 6 H 0.358685 -0.002204 7 C 0.850876 0.488622 8 H 0.484882 -0.111390 9 C -0.470027 -0.012820 10 H 0.247855 0.015184 11 H 0.242902 0.002580 12 C -0.984683 0.013310 13 H 0.261269 0.001015 14 H 0.245356 -0.002595 15 H 0.280553 -0.000028 16 O -0.485070 0.047848 17 O -0.543554 0.408293 18 H 0.213024 0.006417 19 O -0.585827 0.114411 20 O -0.350669 -0.002220 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.178303 0.006097 5 C 0.771416 0.025274 7 C 0.850876 0.488622 9 C 0.020731 0.004944 12 C -0.197505 0.011703 16 O -0.485070 0.047848 17 O -0.058671 0.296902 19 O -0.585827 0.114411 20 O -0.137646 0.004197 Electronic spatial extent (au): = 1266.3179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9297 Y= 0.0885 Z= 2.2119 Tot= 2.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9245 YY= -61.0637 ZZ= -51.7259 XY= 3.6962 XZ= -1.8352 YZ= 1.8987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9802 YY= -5.1590 ZZ= 4.1788 XY= 3.6962 XZ= -1.8352 YZ= 1.8987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6382 YYY= -0.6663 ZZZ= -12.3174 XYY= 1.2320 XXY= -3.6915 XXZ= 3.2654 XZZ= -4.4939 YZZ= -4.6801 YYZ= 4.8942 XYZ= -3.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.1928 YYYY= -381.4792 ZZZZ= -346.6768 XXXY= 1.2216 XXXZ= 4.5247 YYYX= -3.4081 YYYZ= 3.3776 ZZZX= 9.9375 ZZZY= 9.3384 XXYY= -210.2693 XXZZ= -201.6938 YYZZ= -125.8363 XXYZ= 6.6888 YYXZ= -2.4874 ZZXY= 3.3235 N-N= 5.183238014063D+02 E-N=-2.203200404993D+03 KE= 4.949736405174D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00134 1.50613 0.53743 0.50239 2 H(1) 0.00030 1.33007 0.47460 0.44366 3 H(1) 0.00203 9.05809 3.23215 3.02146 4 H(1) -0.00020 -0.89723 -0.32015 -0.29928 5 C(13) -0.01606 -18.05262 -6.44162 -6.02170 6 H(1) 0.00243 10.84621 3.87020 3.61790 7 C(13) 0.04086 45.93284 16.38998 15.32155 8 H(1) -0.01268 -56.68891 -20.22801 -18.90939 9 C(13) -0.00737 -8.28620 -2.95672 -2.76398 10 H(1) 0.01170 52.28017 18.65486 17.43879 11 H(1) 0.00099 4.44599 1.58644 1.48302 12 C(13) 0.00775 8.71609 3.11012 2.90737 13 H(1) -0.00016 -0.72449 -0.25851 -0.24166 14 H(1) -0.00025 -1.12251 -0.40054 -0.37443 15 H(1) -0.00023 -1.03539 -0.36945 -0.34537 16 O(17) 0.04754 -28.81750 -10.28280 -9.61248 17 O(17) 0.04089 -24.78731 -8.84473 -8.26816 18 H(1) 0.00157 7.02241 2.50577 2.34243 19 O(17) 0.01900 -11.51613 -4.10924 -3.84137 20 O(17) 0.02578 -15.62606 -5.57577 -5.21229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003876 -0.003351 -0.000525 2 Atom -0.002187 -0.002064 0.004251 3 Atom 0.000909 -0.001585 0.000676 4 Atom 0.001342 0.000979 -0.002321 5 Atom 0.064073 -0.024550 -0.039523 6 Atom -0.003849 -0.001499 0.005348 7 Atom -0.269884 -0.092631 0.362515 8 Atom 0.015664 0.002709 -0.018373 9 Atom 0.003846 -0.007624 0.003777 10 Atom 0.001089 -0.004343 0.003255 11 Atom 0.000222 -0.000427 0.000205 12 Atom 0.015343 -0.008225 -0.007119 13 Atom 0.006740 -0.003801 -0.002940 14 Atom 0.004204 -0.002256 -0.001949 15 Atom 0.005927 -0.002128 -0.003798 16 Atom -0.095767 0.122110 -0.026343 17 Atom 0.660040 0.260422 -0.920462 18 Atom -0.004847 0.003811 0.001036 19 Atom -0.160461 -0.049608 0.210069 20 Atom -0.052042 -0.009601 0.061642 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007317 -0.008722 -0.006334 2 Atom 0.000791 -0.003121 -0.003996 3 Atom 0.000365 -0.003585 -0.001461 4 Atom 0.003770 -0.003166 -0.002625 5 Atom -0.044700 -0.003761 -0.006676 6 Atom -0.002595 -0.001931 0.006902 7 Atom 0.046574 -0.080102 -0.353390 8 Atom -0.087656 0.071304 -0.083273 9 Atom -0.001348 0.010351 -0.004501 10 Atom -0.000258 0.006602 -0.001552 11 Atom 0.005908 0.006366 0.005487 12 Atom -0.003512 -0.004532 0.001765 13 Atom 0.002177 -0.002667 -0.001328 14 Atom 0.000895 0.001353 0.000198 15 Atom -0.002577 -0.000391 0.000376 16 Atom -0.192891 -0.102975 0.240973 17 Atom -1.379896 0.015293 -0.012694 18 Atom 0.000653 0.006688 0.006751 19 Atom 0.223758 -0.283955 -0.405000 20 Atom -0.024775 -0.032328 0.040460 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.135 -0.405 -0.378 -0.1064 0.8307 0.5464 1 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.7096 -0.3215 0.6270 Bcc 0.0156 2.094 0.747 0.698 0.6966 0.4545 -0.5552 Baa -0.0043 -2.319 -0.827 -0.773 0.4664 0.7253 0.5064 2 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 0.8254 -0.5628 0.0458 Bcc 0.0072 3.865 1.379 1.289 -0.3182 -0.3966 0.8611 Baa -0.0032 -1.726 -0.616 -0.576 0.5479 0.4834 0.6827 3 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 -0.4756 0.8514 -0.2211 Bcc 0.0046 2.478 0.884 0.827 -0.6881 -0.2036 0.6964 Baa -0.0042 -2.247 -0.802 -0.750 0.4028 0.1629 0.9007 4 H(1) Bbb -0.0026 -1.373 -0.490 -0.458 -0.6253 0.7676 0.1408 Bcc 0.0068 3.620 1.292 1.208 0.6684 0.6199 -0.4111 Baa -0.0492 -6.599 -2.355 -2.201 0.3060 0.7232 0.6191 5 C(13) Bbb -0.0335 -4.499 -1.605 -1.501 -0.2326 -0.5739 0.7852 Bcc 0.0827 11.099 3.960 3.702 0.9232 -0.3843 -0.0074 Baa -0.0065 -3.450 -1.231 -1.151 0.4981 0.7817 -0.3753 6 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.8414 -0.3311 0.4271 Bcc 0.0103 5.482 1.956 1.829 -0.2096 0.5285 0.8227 Baa -0.2864 -38.432 -13.713 -12.819 -0.3715 0.8339 0.4083 7 C(13) Bbb -0.2791 -37.458 -13.366 -12.495 0.9219 0.2791 0.2688 Bcc 0.5655 75.890 27.079 25.314 -0.1102 -0.4762 0.8724 Baa -0.0924 -49.293 -17.589 -16.442 0.1361 0.7207 0.6798 8 H(1) Bbb -0.0704 -37.567 -13.405 -12.531 0.7814 0.3437 -0.5208 Bcc 0.1628 86.860 30.994 28.973 0.6090 -0.6021 0.5164 Baa -0.0098 -1.321 -0.472 -0.441 -0.2915 0.8201 0.4924 9 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 0.6698 0.5424 -0.5070 Bcc 0.0149 2.003 0.715 0.668 0.6829 -0.1820 0.7074 Baa -0.0053 -2.830 -1.010 -0.944 -0.5025 0.6954 0.5138 10 H(1) Bbb -0.0037 -1.972 -0.704 -0.658 0.5819 0.7115 -0.3939 Bcc 0.0090 4.801 1.713 1.602 0.6394 -0.1011 0.7622 Baa -0.0063 -3.341 -1.192 -1.115 0.7984 -0.3431 -0.4948 11 H(1) Bbb -0.0056 -2.989 -1.067 -0.997 -0.0707 0.7626 -0.6430 Bcc 0.0119 6.330 2.259 2.112 0.5979 0.5484 0.5846 Baa -0.0095 -1.278 -0.456 -0.426 0.0092 0.8143 -0.5804 12 C(13) Bbb -0.0073 -0.976 -0.348 -0.326 0.2455 0.5608 0.7907 Bcc 0.0168 2.254 0.804 0.752 0.9694 -0.1498 -0.1947 Baa -0.0048 -2.546 -0.908 -0.849 -0.0263 0.8271 0.5615 13 H(1) Bbb -0.0032 -1.688 -0.602 -0.563 0.3269 -0.5236 0.7867 Bcc 0.0079 4.234 1.511 1.412 0.9447 0.2043 -0.2566 Baa -0.0024 -1.269 -0.453 -0.423 -0.1158 0.9891 -0.0909 14 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 -0.2138 0.0645 0.9747 Bcc 0.0046 2.460 0.878 0.821 0.9700 0.1323 0.2040 Baa -0.0039 -2.072 -0.739 -0.691 -0.0259 -0.2458 0.9690 15 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.2841 0.9275 0.2429 Bcc 0.0067 3.576 1.276 1.193 0.9584 -0.2816 -0.0458 Baa -0.2276 16.469 5.877 5.494 0.5758 0.6549 -0.4895 16 O(17) Bbb -0.1680 12.156 4.338 4.055 0.7108 -0.1051 0.6955 Bcc 0.3956 -28.626 -10.214 -9.549 -0.4040 0.7484 0.5260 Baa -0.9341 67.589 24.117 22.545 0.6543 0.7556 -0.0306 17 O(17) Bbb -0.9206 66.613 23.769 22.220 0.0146 0.0278 0.9995 Bcc 1.8547 -134.202 -47.887 -44.765 0.7561 -0.6545 0.0072 Baa -0.0101 -5.371 -1.917 -1.792 0.7484 0.2613 -0.6096 18 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.5845 0.6944 -0.4198 Bcc 0.0109 5.809 2.073 1.938 0.3136 0.6705 0.6724 Baa -0.3499 25.322 9.035 8.446 -0.3380 0.8357 0.4330 19 O(17) Bbb -0.3140 22.717 8.106 7.578 0.8512 0.0752 0.5194 Bcc 0.6639 -48.039 -17.142 -16.024 -0.4015 -0.5441 0.7367 Baa -0.0652 4.717 1.683 1.573 0.9381 0.3179 0.1377 20 O(17) Bbb -0.0258 1.867 0.666 0.623 -0.2190 0.8521 -0.4753 Bcc 0.0910 -6.583 -2.349 -2.196 -0.2684 0.4157 0.8690 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\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,-1.6129130109,-0.805988365,1.4944774462\H,-0.9665629126, -1.2135094308,2.2714234233\H,-2.5317428514,-0.4584005779,1.9644215645\ H,-1.8499131294,-1.5921319482,0.7829874766\C,-0.9169966951,0.347620763 9,0.8141975063\H,-0.6717494193,1.1396808246,1.5294862816\C,0.420992833 8,0.0329020726,0.0904395182\H,0.1136614493,1.0282299171,-0.7296258359\ C,1.6959861261,0.2805410212,0.8516097288\H,1.7721147702,-0.4558505786, 1.658845888\H,1.6007630387,1.2571585876,1.3271727174\C,2.9515922294,0. 2403022425,-0.0129201141\H,2.8861078621,0.9689555957,-0.8214300111\H,3 .8293033045,0.4785259158,0.5859678933\H,3.0974892354,-0.7429053849,-0. 455201783\O,-1.7505590296,0.8810116979,-0.197528117\O,-0.9240699089,1. 7311348077,-0.9305175986\H,-0.7249972942,-0.6227108856,-1.8964616609\O ,0.5342785072,-1.1533504494,-0.5792412811\O,-0.6050941055,-1.431818826 3,-1.3769250427\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8124785\S2 =0.759225\S2-1=0.\S2A=0.750044\RMSD=8.525e-09\RMSF=1.989e-06\Dipole=0. 7677585,-0.1124087,0.8560386\Quadrupole=0.7877135,-4.1819588,3.3942453 ,2.8630987,-0.8831095,0.2475097\PG=C01 [X(C5H11O4)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 6 days 3 hours 42 minutes 35.8 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:19:46 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-rs-16ooh-avtz-14-ts094.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.6129130109,-0.805988365,1.4944774462 H,0,-0.9665629126,-1.2135094308,2.2714234233 H,0,-2.5317428514,-0.4584005779,1.9644215645 H,0,-1.8499131294,-1.5921319482,0.7829874766 C,0,-0.9169966951,0.3476207639,0.8141975063 H,0,-0.6717494193,1.1396808246,1.5294862816 C,0,0.4209928338,0.0329020726,0.0904395182 H,0,0.1136614493,1.0282299171,-0.7296258359 C,0,1.6959861261,0.2805410212,0.8516097288 H,0,1.7721147702,-0.4558505786,1.658845888 H,0,1.6007630387,1.2571585876,1.3271727174 C,0,2.9515922294,0.2403022425,-0.0129201141 H,0,2.8861078621,0.9689555957,-0.8214300111 H,0,3.8293033045,0.4785259158,0.5859678933 H,0,3.0974892354,-0.7429053849,-0.455201783 O,0,-1.7505590296,0.8810116979,-0.197528117 O,0,-0.9240699089,1.7311348077,-0.9305175986 H,0,-0.7249972942,-0.6227108856,-1.8964616609 O,0,0.5342785072,-1.1533504494,-0.5792412811 O,0,-0.6050941055,-1.4318188263,-1.3769250427 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5093 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5534 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4152 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3258 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5054 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3669 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2694 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.525 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0879 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.969 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4185 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1881 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0077 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4945 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2385 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8517 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0068 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.205 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.8913 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.7986 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 104.9499 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.0419 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.5127 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.3551 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.4245 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.3894 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.6803 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.5735 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.6795 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.6788 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.7179 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.0906 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.9755 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6661 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0502 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0464 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.6882 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.2481 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.391 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0603 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.092 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2521 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.8651 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.6572 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 112.2909 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.7086 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.2941 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.1713 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 179.9349 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.3817 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 179.847 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -61.3894 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.6944 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.229 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 59.5346 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.4798 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -95.8022 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 37.8747 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.7969 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 27.9211 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 161.5979 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 28.9075 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 142.6255 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -83.6977 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -168.0415 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 69.8899 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -41.9026 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -10.4315 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -128.6979 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 108.7204 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 69.4494 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -45.4469 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -167.3992 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 167.4523 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 52.5561 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -69.3962 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -68.3564 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 176.7473 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 54.795 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 45.5117 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -52.3039 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -177.1495 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.3152 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.4903 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 176.9964 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.8034 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.9139 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -60.5799 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.6203 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -62.8178 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.6883 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 176.8885 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 31.8082 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 51.2949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612913 -0.805988 1.494477 2 1 0 -0.966563 -1.213509 2.271423 3 1 0 -2.531743 -0.458401 1.964422 4 1 0 -1.849913 -1.592132 0.782987 5 6 0 -0.916997 0.347621 0.814198 6 1 0 -0.671749 1.139681 1.529486 7 6 0 0.420993 0.032902 0.090440 8 1 0 0.113661 1.028230 -0.729626 9 6 0 1.695986 0.280541 0.851610 10 1 0 1.772115 -0.455851 1.658846 11 1 0 1.600763 1.257159 1.327173 12 6 0 2.951592 0.240302 -0.012920 13 1 0 2.886108 0.968956 -0.821430 14 1 0 3.829303 0.478526 0.585968 15 1 0 3.097489 -0.742905 -0.455202 16 8 0 -1.750559 0.881012 -0.197528 17 8 0 -0.924070 1.731135 -0.930518 18 1 0 -0.724997 -0.622711 -1.896462 19 8 0 0.534279 -1.153350 -0.579241 20 8 0 -0.605094 -1.431819 -1.376925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 H 1.088996 1.764717 0.000000 4 H 1.086466 1.771752 1.773704 0.000000 5 C 1.509269 2.136139 2.140115 2.152661 0.000000 6 H 2.161630 2.484933 2.490504 3.067268 1.095054 7 C 2.609949 2.869764 3.531549 2.877042 1.553412 8 H 3.360365 3.898535 4.057847 3.606927 1.977088 9 C 3.541559 3.367080 4.433743 4.010613 2.614111 10 H 3.407055 2.906829 4.314693 3.895812 2.930924 11 H 3.822601 3.686051 4.519606 4.507966 2.725714 12 C 4.919520 4.762744 5.870692 5.200552 3.957477 13 H 5.362373 5.401108 6.257110 5.618115 4.186280 14 H 5.665076 5.357619 6.575779 6.048135 4.753587 15 H 5.098345 4.916551 6.133822 5.170212 4.349335 16 O 2.393282 3.331275 2.660507 2.662278 1.415246 17 O 3.576605 4.350306 3.969805 3.851933 2.226700 18 H 3.510050 4.216475 4.265882 3.063439 2.885495 19 O 3.005229 3.222178 4.043966 2.780749 2.510137 20 O 3.106817 3.672705 3.977954 2.498099 2.839843 6 7 8 9 10 6 H 0.000000 7 C 2.118939 0.000000 8 H 2.394343 1.325759 0.000000 9 C 2.608411 1.505428 2.358622 0.000000 10 H 2.921460 2.127042 3.264622 1.095307 0.000000 11 H 2.284523 2.102420 2.548392 1.090417 1.753217 12 C 4.039369 2.541187 3.031229 1.524984 2.161156 13 H 4.267822 2.790071 2.774599 2.165494 3.069662 14 H 4.646163 3.472853 3.979819 2.158890 2.501230 15 H 4.657282 2.839584 3.480727 2.172420 2.511616 16 O 2.052637 2.349011 1.944253 3.652387 4.200304 17 O 2.542657 2.394899 1.269377 3.484952 4.330949 18 H 3.853048 2.385560 2.188712 3.772124 4.347830 19 O 3.340543 1.366931 2.226842 2.335154 2.650996 20 O 3.881273 2.313314 2.643378 3.632288 3.977379 11 12 13 14 15 11 H 0.000000 12 C 2.157449 0.000000 13 H 2.520251 1.090372 0.000000 14 H 2.474277 1.088942 1.763777 0.000000 15 H 3.068763 1.087932 1.763313 1.763939 0.000000 16 O 3.701021 4.749191 4.679281 5.648958 5.119285 17 O 3.420029 4.252684 3.887193 5.144251 4.745497 18 H 4.397146 4.220170 4.090131 5.302531 4.086940 19 O 3.253054 2.847173 3.177096 3.857191 2.598827 20 O 4.405514 4.160110 4.273264 5.212125 3.877280 16 17 18 19 20 16 O 0.000000 17 O 1.393939 0.000000 18 H 2.489846 2.552110 0.000000 19 O 3.082988 3.251220 1.898005 0.000000 20 O 2.837649 3.210187 0.968995 1.418455 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616285 -0.596892 1.575210 2 1 0 -0.973487 -0.867777 2.412419 3 1 0 -2.545253 -0.194306 1.976279 4 1 0 -1.834080 -1.488250 0.993441 5 6 0 -0.928467 0.446688 0.729194 6 1 0 -0.702551 1.344611 1.313865 7 6 0 0.422103 0.043332 0.076236 8 1 0 0.110656 0.893210 -0.892446 9 6 0 1.684578 0.426712 0.801143 10 1 0 1.761435 -0.173034 1.714432 11 1 0 1.570330 1.464121 1.116959 12 6 0 2.950632 0.271121 -0.034606 13 1 0 2.884540 0.863190 -0.947841 14 1 0 3.817915 0.613665 0.527779 15 1 0 3.115248 -0.766805 -0.316046 16 8 0 -1.757441 0.802246 -0.361356 17 8 0 -0.934266 1.539887 -1.210670 18 1 0 -0.691440 -0.932743 -1.794111 19 8 0 0.559573 -1.231199 -0.398290 20 8 0 -0.566451 -1.648640 -1.153158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160158 1.1993360 1.1428611 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3358891695 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3238014063 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts094.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 = 0.7592 S= 0.5046 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) = -497.812478458 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.11280559D+03 **** Warning!!: The largest beta MO coefficient is 0.12814456D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.50D+01 3.33D+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= 1.47D+01 4.93D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.71D-01 1.32D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-02 1.63D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-04 1.78D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-06 1.58D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.14D-08 1.75D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-10 2.14D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.25D-12 2.29D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.44D-14 2.43D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 88.83 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 -- -19.35926 -19.33084 -19.32382 -19.30976 -10.37703 Alpha occ. eigenvalues -- -10.36478 -10.31256 -10.29067 -10.28903 -1.27959 Alpha occ. eigenvalues -- -1.25049 -1.05799 -0.99024 -0.90831 -0.86245 Alpha occ. eigenvalues -- -0.80441 -0.73518 -0.71490 -0.64170 -0.63059 Alpha occ. eigenvalues -- -0.60514 -0.58398 -0.55962 -0.54648 -0.53291 Alpha occ. eigenvalues -- -0.50945 -0.50375 -0.49321 -0.48450 -0.46619 Alpha occ. eigenvalues -- -0.45682 -0.44791 -0.43679 -0.42772 -0.39553 Alpha occ. eigenvalues -- -0.34659 -0.31032 Alpha virt. eigenvalues -- 0.02646 0.03394 0.03902 0.04093 0.05255 Alpha virt. eigenvalues -- 0.05517 0.05637 0.06399 0.06904 0.07689 Alpha virt. eigenvalues -- 0.07948 0.08817 0.09973 0.10322 0.10695 Alpha virt. eigenvalues -- 0.11518 0.11816 0.11893 0.12690 0.12809 Alpha virt. eigenvalues -- 0.13632 0.13772 0.14079 0.14513 0.14988 Alpha virt. eigenvalues -- 0.15344 0.15538 0.16521 0.17000 0.17330 Alpha virt. eigenvalues -- 0.18706 0.19369 0.19948 0.20282 0.20549 Alpha virt. eigenvalues -- 0.21207 0.21547 0.22593 0.22867 0.23365 Alpha virt. eigenvalues -- 0.23475 0.23675 0.24239 0.24702 0.25367 Alpha virt. eigenvalues -- 0.26035 0.26283 0.26583 0.27324 0.27860 Alpha virt. eigenvalues -- 0.28320 0.28806 0.29336 0.29516 0.30204 Alpha virt. eigenvalues -- 0.30788 0.31156 0.32807 0.33270 0.33523 Alpha virt. eigenvalues -- 0.33950 0.34320 0.34404 0.34597 0.35421 Alpha virt. eigenvalues -- 0.36264 0.37163 0.37742 0.37826 0.38165 Alpha virt. eigenvalues -- 0.38659 0.38854 0.39100 0.39422 0.39647 Alpha virt. eigenvalues -- 0.39954 0.41187 0.41753 0.42189 0.42526 Alpha virt. eigenvalues -- 0.43166 0.43404 0.44055 0.44617 0.44931 Alpha virt. eigenvalues -- 0.45021 0.45482 0.46272 0.47104 0.47507 Alpha virt. eigenvalues -- 0.47697 0.48216 0.48882 0.49260 0.50036 Alpha virt. eigenvalues -- 0.50321 0.51015 0.51193 0.52339 0.52952 Alpha virt. eigenvalues -- 0.53253 0.53621 0.54598 0.54859 0.55191 Alpha virt. eigenvalues -- 0.55775 0.56408 0.56594 0.57076 0.58479 Alpha virt. eigenvalues -- 0.59038 0.59113 0.60052 0.60262 0.60726 Alpha virt. eigenvalues -- 0.61485 0.62173 0.62636 0.63494 0.65189 Alpha virt. eigenvalues -- 0.66012 0.66142 0.67317 0.68035 0.69203 Alpha virt. eigenvalues -- 0.69859 0.71136 0.71708 0.72144 0.73386 Alpha virt. eigenvalues -- 0.73923 0.74757 0.75218 0.76409 0.76761 Alpha virt. eigenvalues -- 0.77735 0.77966 0.78915 0.79400 0.79650 Alpha virt. eigenvalues -- 0.80456 0.81323 0.82246 0.82862 0.83529 Alpha virt. eigenvalues -- 0.84214 0.84433 0.84894 0.85221 0.86860 Alpha virt. eigenvalues -- 0.87200 0.87468 0.87843 0.88932 0.89472 Alpha virt. eigenvalues -- 0.90217 0.90596 0.91562 0.92477 0.92629 Alpha virt. eigenvalues -- 0.93381 0.93766 0.94194 0.94943 0.95477 Alpha virt. eigenvalues -- 0.96034 0.96480 0.96790 0.98417 0.98542 Alpha virt. eigenvalues -- 0.99293 1.00346 1.00822 1.01078 1.01722 Alpha virt. eigenvalues -- 1.02532 1.02767 1.03816 1.04670 1.05385 Alpha virt. eigenvalues -- 1.05796 1.06134 1.06531 1.07548 1.08432 Alpha virt. eigenvalues -- 1.09190 1.09856 1.10421 1.10643 1.12091 Alpha virt. eigenvalues -- 1.13528 1.13590 1.14151 1.14277 1.15261 Alpha virt. eigenvalues -- 1.15820 1.16145 1.17519 1.18232 1.19198 Alpha virt. eigenvalues -- 1.19704 1.21059 1.21454 1.21716 1.22750 Alpha virt. eigenvalues -- 1.23481 1.24904 1.25482 1.25629 1.26774 Alpha virt. eigenvalues -- 1.27069 1.27651 1.28093 1.28586 1.29619 Alpha virt. eigenvalues -- 1.30981 1.31889 1.32492 1.33140 1.35021 Alpha virt. eigenvalues -- 1.35778 1.36133 1.36757 1.36980 1.37544 Alpha virt. eigenvalues -- 1.39533 1.40702 1.41023 1.41498 1.42725 Alpha virt. eigenvalues -- 1.44282 1.45198 1.45272 1.45916 1.47051 Alpha virt. eigenvalues -- 1.47995 1.48545 1.49237 1.50194 1.51144 Alpha virt. eigenvalues -- 1.51392 1.51838 1.52611 1.53663 1.54416 Alpha virt. eigenvalues -- 1.54867 1.56542 1.56904 1.57360 1.58143 Alpha virt. eigenvalues -- 1.58364 1.58972 1.60190 1.60648 1.61438 Alpha virt. eigenvalues -- 1.62001 1.62200 1.62824 1.64115 1.65611 Alpha virt. eigenvalues -- 1.66215 1.66228 1.67038 1.67420 1.67915 Alpha virt. eigenvalues -- 1.68852 1.69583 1.70466 1.70809 1.71603 Alpha virt. eigenvalues -- 1.72264 1.72501 1.73492 1.74231 1.75421 Alpha virt. eigenvalues -- 1.76070 1.77876 1.79094 1.79618 1.81616 Alpha virt. eigenvalues -- 1.81788 1.82874 1.83297 1.83965 1.84887 Alpha virt. eigenvalues -- 1.85685 1.86265 1.87629 1.88977 1.90194 Alpha virt. eigenvalues -- 1.90954 1.92488 1.93019 1.94122 1.94966 Alpha virt. eigenvalues -- 1.95849 1.97529 1.98679 2.00214 2.01833 Alpha virt. eigenvalues -- 2.02313 2.04184 2.05539 2.06311 2.07079 Alpha virt. eigenvalues -- 2.08394 2.08768 2.09782 2.10535 2.11455 Alpha virt. eigenvalues -- 2.12254 2.12536 2.12985 2.14768 2.16708 Alpha virt. eigenvalues -- 2.17116 2.18241 2.19092 2.19587 2.19908 Alpha virt. eigenvalues -- 2.21432 2.23493 2.24949 2.26706 2.28094 Alpha virt. eigenvalues -- 2.29426 2.29885 2.31201 2.32034 2.32786 Alpha virt. eigenvalues -- 2.33357 2.35466 2.37727 2.38513 2.40350 Alpha virt. eigenvalues -- 2.41225 2.42606 2.43438 2.44231 2.45745 Alpha virt. eigenvalues -- 2.47790 2.48212 2.50372 2.52713 2.53786 Alpha virt. eigenvalues -- 2.55312 2.57103 2.58729 2.59926 2.62157 Alpha virt. eigenvalues -- 2.63051 2.64091 2.64787 2.67261 2.69396 Alpha virt. eigenvalues -- 2.69750 2.71038 2.72522 2.74498 2.75282 Alpha virt. eigenvalues -- 2.76906 2.78687 2.82357 2.82791 2.87074 Alpha virt. eigenvalues -- 2.88355 2.89890 2.90283 2.93020 2.94169 Alpha virt. eigenvalues -- 2.95629 2.97020 2.99867 3.01341 3.02434 Alpha virt. eigenvalues -- 3.05360 3.07115 3.10650 3.11497 3.12982 Alpha virt. eigenvalues -- 3.16087 3.18153 3.19420 3.21305 3.22186 Alpha virt. eigenvalues -- 3.22508 3.23823 3.25748 3.26638 3.28781 Alpha virt. eigenvalues -- 3.30080 3.31953 3.32583 3.34850 3.35734 Alpha virt. eigenvalues -- 3.36036 3.38473 3.39340 3.41018 3.42492 Alpha virt. eigenvalues -- 3.42716 3.44901 3.45390 3.46829 3.47167 Alpha virt. eigenvalues -- 3.49503 3.51126 3.52081 3.52575 3.54632 Alpha virt. eigenvalues -- 3.56107 3.56430 3.58912 3.59548 3.59597 Alpha virt. eigenvalues -- 3.61775 3.64237 3.64907 3.66366 3.67242 Alpha virt. eigenvalues -- 3.68340 3.70009 3.70739 3.73557 3.73691 Alpha virt. eigenvalues -- 3.74485 3.75024 3.76473 3.78949 3.79594 Alpha virt. eigenvalues -- 3.81106 3.82365 3.83598 3.83658 3.85971 Alpha virt. eigenvalues -- 3.87570 3.87950 3.90592 3.92914 3.93545 Alpha virt. eigenvalues -- 3.94199 3.95350 3.97436 3.99043 3.99628 Alpha virt. eigenvalues -- 4.01563 4.02080 4.03401 4.04702 4.05762 Alpha virt. eigenvalues -- 4.07142 4.08256 4.09060 4.10765 4.11404 Alpha virt. eigenvalues -- 4.12567 4.15031 4.18755 4.19185 4.21222 Alpha virt. eigenvalues -- 4.23499 4.24035 4.25918 4.26920 4.27444 Alpha virt. eigenvalues -- 4.28758 4.30536 4.32531 4.35014 4.37131 Alpha virt. eigenvalues -- 4.37628 4.39379 4.40247 4.41670 4.42017 Alpha virt. eigenvalues -- 4.42987 4.45860 4.47434 4.49928 4.50740 Alpha virt. eigenvalues -- 4.51667 4.52622 4.53668 4.55963 4.58344 Alpha virt. eigenvalues -- 4.59005 4.60250 4.60544 4.61553 4.63650 Alpha virt. eigenvalues -- 4.64542 4.64730 4.66495 4.69800 4.70630 Alpha virt. eigenvalues -- 4.72012 4.73579 4.74773 4.75269 4.78375 Alpha virt. eigenvalues -- 4.79316 4.80839 4.81427 4.83922 4.87094 Alpha virt. eigenvalues -- 4.88853 4.92045 4.92311 4.93678 4.95099 Alpha virt. eigenvalues -- 4.96707 4.98311 5.00695 5.00856 5.04194 Alpha virt. eigenvalues -- 5.06009 5.06561 5.08567 5.10431 5.11868 Alpha virt. eigenvalues -- 5.12630 5.13942 5.17436 5.17717 5.18873 Alpha virt. eigenvalues -- 5.20027 5.21305 5.22143 5.24549 5.26369 Alpha virt. eigenvalues -- 5.27913 5.29351 5.31044 5.31953 5.35265 Alpha virt. eigenvalues -- 5.37124 5.39718 5.41488 5.43852 5.49151 Alpha virt. eigenvalues -- 5.49556 5.50251 5.52488 5.58877 5.59695 Alpha virt. eigenvalues -- 5.60037 5.62602 5.66039 5.70386 5.71841 Alpha virt. eigenvalues -- 5.76022 5.77921 5.85948 5.87593 5.91252 Alpha virt. eigenvalues -- 5.92746 5.93053 5.96093 5.97036 5.98420 Alpha virt. eigenvalues -- 6.02587 6.03626 6.08536 6.11043 6.14205 Alpha virt. eigenvalues -- 6.18169 6.22615 6.26357 6.29094 6.32479 Alpha virt. eigenvalues -- 6.39709 6.44467 6.45884 6.48132 6.50323 Alpha virt. eigenvalues -- 6.52565 6.54896 6.56678 6.57463 6.60924 Alpha virt. eigenvalues -- 6.63262 6.65049 6.66629 6.68342 6.71845 Alpha virt. eigenvalues -- 6.73365 6.76596 6.78745 6.78864 6.80540 Alpha virt. eigenvalues -- 6.90404 6.93239 6.96245 6.98303 7.00439 Alpha virt. eigenvalues -- 7.01015 7.03180 7.03970 7.06615 7.08490 Alpha virt. eigenvalues -- 7.11655 7.12549 7.15132 7.15486 7.20823 Alpha virt. eigenvalues -- 7.30046 7.31939 7.35300 7.40760 7.43175 Alpha virt. eigenvalues -- 7.47881 7.54296 7.66485 7.69061 7.71190 Alpha virt. eigenvalues -- 7.88449 7.93101 8.00354 8.20037 8.44715 Alpha virt. eigenvalues -- 8.47853 14.27179 15.14581 15.41281 15.72630 Alpha virt. eigenvalues -- 17.20370 17.51022 18.00372 18.50779 19.17122 Beta occ. eigenvalues -- -19.35567 -19.33056 -19.32202 -19.29899 -10.37123 Beta occ. eigenvalues -- -10.36445 -10.31280 -10.29061 -10.28885 -1.27355 Beta occ. eigenvalues -- -1.23846 -1.05269 -0.97196 -0.90237 -0.85682 Beta occ. eigenvalues -- -0.79745 -0.73134 -0.71013 -0.63028 -0.61574 Beta occ. eigenvalues -- -0.59455 -0.57975 -0.55256 -0.54085 -0.52780 Beta occ. eigenvalues -- -0.50072 -0.49601 -0.49035 -0.47655 -0.46131 Beta occ. eigenvalues -- -0.44963 -0.44200 -0.42638 -0.41326 -0.37443 Beta occ. eigenvalues -- -0.32790 Beta virt. eigenvalues -- -0.05926 0.02777 0.03447 0.03956 0.04218 Beta virt. eigenvalues -- 0.05368 0.05566 0.05694 0.06461 0.07054 Beta virt. eigenvalues -- 0.07785 0.08057 0.09027 0.10140 0.10456 Beta virt. eigenvalues -- 0.10799 0.11645 0.11939 0.12021 0.12785 Beta virt. eigenvalues -- 0.12896 0.13681 0.13916 0.14418 0.14614 Beta virt. eigenvalues -- 0.15118 0.15449 0.15708 0.16591 0.17066 Beta virt. eigenvalues -- 0.17482 0.18828 0.19498 0.20029 0.20661 Beta virt. eigenvalues -- 0.20994 0.21378 0.21641 0.22770 0.23027 Beta virt. eigenvalues -- 0.23458 0.23616 0.23797 0.24367 0.24909 Beta virt. eigenvalues -- 0.25811 0.26152 0.26401 0.26751 0.27475 Beta virt. eigenvalues -- 0.27982 0.28530 0.28973 0.29415 0.29876 Beta virt. eigenvalues -- 0.30598 0.31121 0.31214 0.32949 0.33405 Beta virt. eigenvalues -- 0.33624 0.34063 0.34438 0.34588 0.35018 Beta virt. eigenvalues -- 0.35490 0.36352 0.37241 0.37870 0.38013 Beta virt. eigenvalues -- 0.38295 0.38762 0.39114 0.39229 0.39512 Beta virt. eigenvalues -- 0.39929 0.40017 0.41321 0.41822 0.42326 Beta virt. eigenvalues -- 0.42600 0.43251 0.43495 0.44145 0.44673 Beta virt. eigenvalues -- 0.45014 0.45137 0.45645 0.46360 0.47238 Beta virt. eigenvalues -- 0.47734 0.47832 0.48299 0.49021 0.49327 Beta virt. eigenvalues -- 0.50228 0.50565 0.51101 0.51265 0.52449 Beta virt. eigenvalues -- 0.53077 0.53425 0.53747 0.54679 0.54919 Beta virt. eigenvalues -- 0.55325 0.55928 0.56516 0.56724 0.57159 Beta virt. eigenvalues -- 0.58555 0.59160 0.59218 0.60116 0.60386 Beta virt. eigenvalues -- 0.60806 0.61668 0.62308 0.62744 0.63582 Beta virt. eigenvalues -- 0.65356 0.66067 0.66280 0.67458 0.68117 Beta virt. eigenvalues -- 0.69304 0.69949 0.71239 0.71800 0.72243 Beta virt. eigenvalues -- 0.73523 0.74059 0.74824 0.75363 0.76525 Beta virt. eigenvalues -- 0.76818 0.77828 0.78053 0.78977 0.79523 Beta virt. eigenvalues -- 0.79697 0.80526 0.81449 0.82367 0.83032 Beta virt. eigenvalues -- 0.83627 0.84288 0.84484 0.85013 0.85348 Beta virt. eigenvalues -- 0.86934 0.87299 0.87573 0.87919 0.88996 Beta virt. eigenvalues -- 0.89526 0.90339 0.90688 0.91674 0.92524 Beta virt. eigenvalues -- 0.92769 0.93500 0.93900 0.94258 0.95122 Beta virt. eigenvalues -- 0.95583 0.96110 0.96530 0.96871 0.98518 Beta virt. eigenvalues -- 0.98685 0.99361 1.00430 1.00949 1.01148 Beta virt. eigenvalues -- 1.01762 1.02614 1.03021 1.03946 1.04841 Beta virt. eigenvalues -- 1.05513 1.05902 1.06231 1.06588 1.07652 Beta virt. eigenvalues -- 1.08475 1.09270 1.09932 1.10483 1.10675 Beta virt. eigenvalues -- 1.12242 1.13601 1.13728 1.14224 1.14332 Beta virt. eigenvalues -- 1.15384 1.15942 1.16243 1.17613 1.18300 Beta virt. eigenvalues -- 1.19249 1.19757 1.21087 1.21557 1.21869 Beta virt. eigenvalues -- 1.22893 1.23537 1.24962 1.25546 1.25714 Beta virt. eigenvalues -- 1.26823 1.27170 1.27703 1.28207 1.28631 Beta virt. eigenvalues -- 1.29694 1.31107 1.31950 1.32564 1.33233 Beta virt. eigenvalues -- 1.35080 1.35842 1.36265 1.36831 1.37054 Beta virt. eigenvalues -- 1.37641 1.39761 1.40767 1.41181 1.41628 Beta virt. eigenvalues -- 1.42818 1.44383 1.45417 1.45474 1.46051 Beta virt. eigenvalues -- 1.47202 1.48079 1.48621 1.49384 1.50337 Beta virt. eigenvalues -- 1.51210 1.51511 1.52005 1.52739 1.53736 Beta virt. eigenvalues -- 1.54507 1.54966 1.56633 1.57008 1.57473 Beta virt. eigenvalues -- 1.58238 1.58475 1.59128 1.60262 1.60793 Beta virt. eigenvalues -- 1.61559 1.62113 1.62312 1.62921 1.64329 Beta virt. eigenvalues -- 1.65809 1.66319 1.66333 1.67130 1.67485 Beta virt. eigenvalues -- 1.68004 1.68992 1.69753 1.70542 1.71014 Beta virt. eigenvalues -- 1.71750 1.72380 1.72636 1.73598 1.74318 Beta virt. eigenvalues -- 1.75543 1.76350 1.77986 1.79335 1.79806 Beta virt. eigenvalues -- 1.81743 1.82092 1.83007 1.83445 1.84192 Beta virt. eigenvalues -- 1.85045 1.85885 1.86461 1.87761 1.89119 Beta virt. eigenvalues -- 1.90344 1.91110 1.92606 1.93173 1.94222 Beta virt. eigenvalues -- 1.95112 1.96263 1.97756 1.98873 2.00467 Beta virt. eigenvalues -- 2.01957 2.02503 2.04303 2.05773 2.06594 Beta virt. eigenvalues -- 2.07251 2.08515 2.08898 2.09971 2.10688 Beta virt. eigenvalues -- 2.11675 2.12384 2.12743 2.13033 2.14858 Beta virt. eigenvalues -- 2.16845 2.17295 2.18487 2.19252 2.19755 Beta virt. eigenvalues -- 2.20221 2.21776 2.23714 2.25105 2.26965 Beta virt. eigenvalues -- 2.28444 2.29716 2.30068 2.31452 2.32212 Beta virt. eigenvalues -- 2.32933 2.33552 2.35626 2.37972 2.38723 Beta virt. eigenvalues -- 2.40621 2.41566 2.42806 2.43725 2.44360 Beta virt. eigenvalues -- 2.46056 2.48118 2.48485 2.50577 2.53055 Beta virt. eigenvalues -- 2.54065 2.55581 2.57432 2.59060 2.60249 Beta virt. eigenvalues -- 2.62362 2.63413 2.64425 2.65103 2.67437 Beta virt. eigenvalues -- 2.69595 2.70023 2.71318 2.72881 2.74829 Beta virt. eigenvalues -- 2.75446 2.77152 2.78925 2.82735 2.82980 Beta virt. eigenvalues -- 2.87331 2.88550 2.90172 2.90616 2.93375 Beta virt. eigenvalues -- 2.94623 2.95834 2.97401 3.00298 3.01594 Beta virt. eigenvalues -- 3.02838 3.05719 3.07407 3.11012 3.11729 Beta virt. eigenvalues -- 3.13446 3.16267 3.18451 3.19590 3.21592 Beta virt. eigenvalues -- 3.22442 3.22757 3.24026 3.25924 3.26935 Beta virt. eigenvalues -- 3.29101 3.30222 3.32224 3.32772 3.35252 Beta virt. eigenvalues -- 3.35995 3.36459 3.38670 3.39744 3.41410 Beta virt. eigenvalues -- 3.42820 3.42848 3.45013 3.45538 3.46979 Beta virt. eigenvalues -- 3.47425 3.49743 3.51405 3.52303 3.52848 Beta virt. eigenvalues -- 3.54787 3.56329 3.56668 3.59240 3.59703 Beta virt. eigenvalues -- 3.59825 3.61987 3.64522 3.65180 3.66592 Beta virt. eigenvalues -- 3.67452 3.68533 3.70135 3.70919 3.73746 Beta virt. eigenvalues -- 3.73873 3.74602 3.75293 3.76745 3.79209 Beta virt. eigenvalues -- 3.79780 3.81409 3.82563 3.83923 3.84134 Beta virt. eigenvalues -- 3.86260 3.87983 3.88327 3.91177 3.93236 Beta virt. eigenvalues -- 3.93734 3.94568 3.95661 3.97623 3.99220 Beta virt. eigenvalues -- 3.99986 4.01738 4.02325 4.03594 4.05021 Beta virt. eigenvalues -- 4.05904 4.07383 4.08607 4.09364 4.11039 Beta virt. eigenvalues -- 4.11653 4.12840 4.15177 4.19080 4.19477 Beta virt. eigenvalues -- 4.21662 4.23721 4.24243 4.26227 4.27170 Beta virt. eigenvalues -- 4.27653 4.29152 4.30914 4.33032 4.35313 Beta virt. eigenvalues -- 4.37470 4.37883 4.39715 4.40518 4.41908 Beta virt. eigenvalues -- 4.42257 4.43491 4.46049 4.47764 4.50255 Beta virt. eigenvalues -- 4.51159 4.51801 4.52848 4.54015 4.56062 Beta virt. eigenvalues -- 4.58685 4.59143 4.60464 4.60646 4.61798 Beta virt. eigenvalues -- 4.63846 4.64744 4.64995 4.66643 4.69960 Beta virt. eigenvalues -- 4.70938 4.72315 4.73985 4.74985 4.75562 Beta virt. eigenvalues -- 4.78633 4.79548 4.81081 4.81513 4.84001 Beta virt. eigenvalues -- 4.87328 4.88949 4.92181 4.92533 4.93881 Beta virt. eigenvalues -- 4.95283 4.96892 4.98469 5.00869 5.01025 Beta virt. eigenvalues -- 5.04311 5.06249 5.06681 5.08801 5.10633 Beta virt. eigenvalues -- 5.12097 5.12798 5.14079 5.17546 5.17878 Beta virt. eigenvalues -- 5.18983 5.20206 5.21424 5.22360 5.24694 Beta virt. eigenvalues -- 5.26578 5.28039 5.29521 5.31187 5.32291 Beta virt. eigenvalues -- 5.35570 5.37312 5.39858 5.41630 5.44102 Beta virt. eigenvalues -- 5.49291 5.49701 5.50344 5.52730 5.59005 Beta virt. eigenvalues -- 5.59869 5.60338 5.62911 5.66279 5.70841 Beta virt. eigenvalues -- 5.72114 5.76324 5.78141 5.86312 5.87902 Beta virt. eigenvalues -- 5.92002 5.92868 5.93152 5.96189 5.97140 Beta virt. eigenvalues -- 5.98558 6.02777 6.03830 6.08860 6.11337 Beta virt. eigenvalues -- 6.14818 6.18726 6.23352 6.26571 6.29758 Beta virt. eigenvalues -- 6.32834 6.40310 6.44860 6.46260 6.48570 Beta virt. eigenvalues -- 6.50433 6.52704 6.55356 6.56878 6.57546 Beta virt. eigenvalues -- 6.61761 6.64282 6.65919 6.67435 6.69150 Beta virt. eigenvalues -- 6.72349 6.74306 6.77020 6.79180 6.79699 Beta virt. eigenvalues -- 6.81648 6.91037 6.93799 6.97443 6.99217 Beta virt. eigenvalues -- 7.01061 7.02109 7.03557 7.05014 7.06964 Beta virt. eigenvalues -- 7.09255 7.12216 7.13456 7.15724 7.17423 Beta virt. eigenvalues -- 7.22926 7.30928 7.32928 7.36067 7.41567 Beta virt. eigenvalues -- 7.43846 7.48694 7.55949 7.67038 7.70023 Beta virt. eigenvalues -- 7.72362 7.88932 7.93991 8.02044 8.20200 Beta virt. eigenvalues -- 8.45201 8.48110 14.28548 15.14912 15.41519 Beta virt. eigenvalues -- 15.72961 17.20597 17.51181 18.00528 18.50911 Beta virt. eigenvalues -- 19.17451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.047442 0.386023 0.433123 0.342516 -0.198177 -0.086632 2 H 0.386023 0.356262 -0.006164 -0.011746 0.007880 -0.010352 3 H 0.433123 -0.006164 0.382133 -0.000923 -0.012168 -0.021230 4 H 0.342516 -0.011746 -0.000923 0.403985 -0.034111 0.006256 5 C -0.198177 0.007880 -0.012168 -0.034111 6.080318 0.435490 6 H -0.086632 -0.010352 -0.021230 0.006256 0.435490 0.605851 7 C -0.005768 -0.008049 0.001743 -0.035619 -0.279116 -0.145924 8 H 0.012301 0.003372 -0.002808 -0.000072 -0.071272 -0.036121 9 C -0.047871 0.010401 -0.001083 -0.008104 -0.127356 -0.031398 10 H -0.004776 0.002575 -0.000056 -0.002797 -0.020150 -0.018822 11 H 0.002564 0.002502 -0.000133 0.001165 -0.041595 -0.013509 12 C 0.002497 -0.000880 -0.000297 0.001261 0.012904 0.015225 13 H 0.000089 0.000052 0.000033 -0.000225 0.003796 0.001095 14 H 0.000921 -0.000148 0.000020 0.000125 0.001716 0.000288 15 H -0.000713 -0.000182 0.000086 -0.000140 0.003605 0.001162 16 O 0.067399 -0.003072 0.003935 0.015536 -0.150407 -0.105568 17 O -0.020568 -0.001428 -0.000561 -0.001008 0.024038 0.033614 18 H -0.003115 -0.000067 -0.000208 -0.003840 -0.004408 0.001450 19 O 0.058045 0.004413 0.000298 0.012938 0.010777 0.005971 20 O 0.011592 0.002805 0.001856 -0.015576 -0.054495 0.004469 7 8 9 10 11 12 1 C -0.005768 0.012301 -0.047871 -0.004776 0.002564 0.002497 2 H -0.008049 0.003372 0.010401 0.002575 0.002502 -0.000880 3 H 0.001743 -0.002808 -0.001083 -0.000056 -0.000133 -0.000297 4 H -0.035619 -0.000072 -0.008104 -0.002797 0.001165 0.001261 5 C -0.279116 -0.071272 -0.127356 -0.020150 -0.041595 0.012904 6 H -0.145924 -0.036121 -0.031398 -0.018822 -0.013509 0.015225 7 C 6.953862 0.125640 -0.742797 0.001153 -0.185890 0.094771 8 H 0.125640 0.562622 -0.083914 0.009542 -0.002459 -0.004274 9 C -0.742797 -0.083914 6.604727 0.436524 0.593999 -0.176271 10 H 0.001153 0.009542 0.436524 0.510139 -0.056217 -0.070139 11 H -0.185890 -0.002459 0.593999 -0.056217 0.506416 -0.041317 12 C 0.094771 -0.004274 -0.176271 -0.070139 -0.041317 5.962646 13 H 0.041579 -0.013072 -0.009988 0.005652 -0.019774 0.371740 14 H -0.025104 -0.001560 -0.048047 -0.002378 -0.007842 0.447819 15 H -0.007143 -0.007957 0.027272 -0.011302 0.004190 0.369497 16 O 0.105709 0.014823 -0.022525 0.003708 -0.004374 -0.001365 17 O -0.200966 -0.017203 0.021843 -0.004518 0.006121 0.007498 18 H -0.016427 -0.006893 0.018926 0.000486 0.003121 -0.006362 19 O -0.376221 0.026452 0.031972 -0.020639 0.003155 -0.001655 20 O -0.146308 0.007972 0.023714 -0.005838 0.006973 0.001385 13 14 15 16 17 18 1 C 0.000089 0.000921 -0.000713 0.067399 -0.020568 -0.003115 2 H 0.000052 -0.000148 -0.000182 -0.003072 -0.001428 -0.000067 3 H 0.000033 0.000020 0.000086 0.003935 -0.000561 -0.000208 4 H -0.000225 0.000125 -0.000140 0.015536 -0.001008 -0.003840 5 C 0.003796 0.001716 0.003605 -0.150407 0.024038 -0.004408 6 H 0.001095 0.000288 0.001162 -0.105568 0.033614 0.001450 7 C 0.041579 -0.025104 -0.007143 0.105709 -0.200966 -0.016427 8 H -0.013072 -0.001560 -0.007957 0.014823 -0.017203 -0.006893 9 C -0.009988 -0.048047 0.027272 -0.022525 0.021843 0.018926 10 H 0.005652 -0.002378 -0.011302 0.003708 -0.004518 0.000486 11 H -0.019774 -0.007842 0.004190 -0.004374 0.006121 0.003121 12 C 0.371740 0.447819 0.369497 -0.001365 0.007498 -0.006362 13 H 0.361191 -0.000888 0.009022 0.000087 -0.004315 -0.000571 14 H -0.000888 0.390221 -0.007101 0.000052 0.000763 -0.000604 15 H 0.009022 -0.007101 0.346724 -0.000322 -0.000580 0.000805 16 O 0.000087 0.000052 -0.000322 8.808137 -0.249291 0.008226 17 O -0.004315 0.000763 -0.000580 -0.249291 8.910937 0.004949 18 H -0.000571 -0.000604 0.000805 0.008226 0.004949 0.551492 19 O -0.003981 0.006690 -0.007376 0.015379 0.025113 0.046644 20 O -0.002791 -0.000299 -0.000099 -0.020999 0.009114 0.193373 19 20 1 C 0.058045 0.011592 2 H 0.004413 0.002805 3 H 0.000298 0.001856 4 H 0.012938 -0.015576 5 C 0.010777 -0.054495 6 H 0.005971 0.004469 7 C -0.376221 -0.146308 8 H 0.026452 0.007972 9 C 0.031972 0.023714 10 H -0.020639 -0.005838 11 H 0.003155 0.006973 12 C -0.001655 0.001385 13 H -0.003981 -0.002791 14 H 0.006690 -0.000299 15 H -0.007376 -0.000099 16 O 0.015379 -0.020999 17 O 0.025113 0.009114 18 H 0.046644 0.193373 19 O 8.965912 -0.218059 20 O -0.218059 8.551879 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015228 -0.009126 0.008795 -0.006581 -0.005112 -0.002137 2 H -0.009126 0.006453 -0.002824 0.001551 0.006327 -0.000987 3 H 0.008795 -0.002824 0.004079 -0.000049 -0.006882 -0.000550 4 H -0.006581 0.001551 -0.000049 -0.004633 0.005994 -0.000117 5 C -0.005112 0.006327 -0.006882 0.005994 0.028591 0.001143 6 H -0.002137 -0.000987 -0.000550 -0.000117 0.001143 0.008223 7 C 0.001564 -0.003207 0.000257 0.003001 -0.023272 -0.015421 8 H -0.000838 -0.001543 0.000314 -0.000732 0.009268 -0.003630 9 C 0.001436 0.001200 0.000019 0.000124 0.001997 0.001880 10 H 0.000066 -0.000076 -0.000016 0.000365 -0.000266 0.000244 11 H -0.000854 0.000657 -0.000086 -0.000155 0.000440 -0.000590 12 C 0.000073 -0.000143 0.000073 -0.000143 0.000552 -0.000059 13 H -0.000122 0.000028 0.000011 -0.000049 0.000045 -0.000172 14 H 0.000122 -0.000091 0.000004 0.000023 0.000470 0.000253 15 H -0.000038 0.000057 0.000001 -0.000022 -0.000392 -0.000148 16 O 0.003056 -0.000062 0.001240 -0.000433 -0.008692 -0.005342 17 O 0.001247 -0.000822 -0.000570 0.001202 0.013054 0.012852 18 H -0.000183 0.000154 0.000005 -0.000067 -0.003219 -0.000379 19 O -0.002893 0.002476 -0.000508 -0.000712 0.004985 0.001744 20 O 0.002401 -0.001555 0.000450 -0.000806 0.002447 0.000987 7 8 9 10 11 12 1 C 0.001564 -0.000838 0.001436 0.000066 -0.000854 0.000073 2 H -0.003207 -0.001543 0.001200 -0.000076 0.000657 -0.000143 3 H 0.000257 0.000314 0.000019 -0.000016 -0.000086 0.000073 4 H 0.003001 -0.000732 0.000124 0.000365 -0.000155 -0.000143 5 C -0.023272 0.009268 0.001997 -0.000266 0.000440 0.000552 6 H -0.015421 -0.003630 0.001880 0.000244 -0.000590 -0.000059 7 C 0.807641 -0.038718 -0.030721 -0.002355 0.008422 0.001610 8 H -0.038718 -0.064887 0.011806 -0.001766 -0.000535 0.000250 9 C -0.030721 0.011806 -0.020993 0.007442 -0.005529 0.001876 10 H -0.002355 -0.001766 0.007442 0.005634 0.004174 0.000802 11 H 0.008422 -0.000535 -0.005529 0.004174 -0.003008 0.000259 12 C 0.001610 0.000250 0.001876 0.000802 0.000259 0.009891 13 H 0.004135 -0.000624 0.000606 0.000385 -0.000179 -0.000957 14 H -0.004854 0.001117 0.000169 -0.001042 0.000058 -0.000596 15 H 0.001095 -0.000439 0.000406 0.000306 0.000011 0.000073 16 O 0.018338 -0.002755 -0.000732 0.000080 -0.000342 -0.000080 17 O -0.132335 -0.027373 0.005989 -0.000459 0.000232 0.000184 18 H 0.016841 -0.001078 -0.000450 -0.000025 0.000127 -0.000134 19 O -0.102848 0.005354 0.009577 0.001383 0.000248 -0.000214 20 O -0.020553 0.005419 0.001079 0.000308 -0.000771 -0.000006 13 14 15 16 17 18 1 C -0.000122 0.000122 -0.000038 0.003056 0.001247 -0.000183 2 H 0.000028 -0.000091 0.000057 -0.000062 -0.000822 0.000154 3 H 0.000011 0.000004 0.000001 0.001240 -0.000570 0.000005 4 H -0.000049 0.000023 -0.000022 -0.000433 0.001202 -0.000067 5 C 0.000045 0.000470 -0.000392 -0.008692 0.013054 -0.003219 6 H -0.000172 0.000253 -0.000148 -0.005342 0.012852 -0.000379 7 C 0.004135 -0.004854 0.001095 0.018338 -0.132335 0.016841 8 H -0.000624 0.001117 -0.000439 -0.002755 -0.027373 -0.001078 9 C 0.000606 0.000169 0.000406 -0.000732 0.005989 -0.000450 10 H 0.000385 -0.001042 0.000306 0.000080 -0.000459 -0.000025 11 H -0.000179 0.000058 0.000011 -0.000342 0.000232 0.000127 12 C -0.000957 -0.000596 0.000073 -0.000080 0.000184 -0.000134 13 H 0.000728 -0.000456 -0.000117 0.000117 -0.001244 0.000098 14 H -0.000456 0.000617 -0.000102 -0.000087 0.000617 -0.000076 15 H -0.000117 -0.000102 -0.000149 0.000079 -0.000252 0.000097 16 O 0.000117 -0.000087 0.000079 0.087300 -0.040160 0.003324 17 O -0.001244 0.000617 -0.000252 -0.040160 0.562232 -0.006985 18 H 0.000098 -0.000076 0.000097 0.003324 -0.006985 0.004512 19 O -0.001119 0.001074 -0.000402 -0.001728 0.014412 -0.003410 20 O -0.000099 0.000185 -0.000090 -0.005273 0.006470 -0.002737 19 20 1 C -0.002893 0.002401 2 H 0.002476 -0.001555 3 H -0.000508 0.000450 4 H -0.000712 -0.000806 5 C 0.004985 0.002447 6 H 0.001744 0.000987 7 C -0.102848 -0.020553 8 H 0.005354 0.005419 9 C 0.009577 0.001079 10 H 0.001383 0.000308 11 H 0.000248 -0.000771 12 C -0.000214 -0.000006 13 H -0.001119 -0.000099 14 H 0.001074 0.000185 15 H -0.000402 -0.000090 16 O -0.001728 -0.005273 17 O 0.014412 0.006470 18 H -0.003410 -0.002737 19 O 0.196612 -0.009621 20 O -0.009621 0.019545 Mulliken charges and spin densities: 1 2 1 C -0.996894 0.006106 2 H 0.265805 -0.001534 3 H 0.222405 0.003763 4 H 0.330382 -0.002238 5 C 0.412731 0.027478 6 H 0.358685 -0.002204 7 C 0.850876 0.488623 8 H 0.484882 -0.111391 9 C -0.470026 -0.012820 10 H 0.247855 0.015184 11 H 0.242902 0.002580 12 C -0.984683 0.013310 13 H 0.261269 0.001015 14 H 0.245356 -0.002595 15 H 0.280553 -0.000028 16 O -0.485070 0.047848 17 O -0.543554 0.408293 18 H 0.213024 0.006417 19 O -0.585827 0.114411 20 O -0.350669 -0.002220 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.178303 0.006097 5 C 0.771416 0.025274 7 C 0.850876 0.488623 9 C 0.020731 0.004944 12 C -0.197505 0.011703 16 O -0.485070 0.047848 17 O -0.058672 0.296902 19 O -0.585827 0.114411 20 O -0.137646 0.004197 APT charges: 1 1 C 0.022174 2 H 0.013302 3 H 0.003722 4 H 0.030308 5 C 0.286230 6 H -0.038341 7 C 0.563419 8 H -0.175799 9 C 0.054968 10 H -0.035214 11 H -0.008672 12 C 0.067088 13 H -0.005623 14 H -0.017067 15 H 0.009186 16 O -0.328046 17 O -0.043428 18 H 0.221769 19 O -0.395151 20 O -0.224825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069506 5 C 0.247888 7 C 0.563419 9 C 0.011082 12 C 0.053583 16 O -0.328046 17 O -0.219227 19 O -0.395151 20 O -0.003055 Electronic spatial extent (au): = 1266.3179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9297 Y= 0.0885 Z= 2.2119 Tot= 2.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9245 YY= -61.0637 ZZ= -51.7259 XY= 3.6962 XZ= -1.8352 YZ= 1.8987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9802 YY= -5.1590 ZZ= 4.1788 XY= 3.6962 XZ= -1.8352 YZ= 1.8987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6382 YYY= -0.6663 ZZZ= -12.3174 XYY= 1.2320 XXY= -3.6915 XXZ= 3.2654 XZZ= -4.4939 YZZ= -4.6801 YYZ= 4.8942 XYZ= -3.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.1929 YYYY= -381.4792 ZZZZ= -346.6768 XXXY= 1.2216 XXXZ= 4.5247 YYYX= -3.4081 YYYZ= 3.3776 ZZZX= 9.9375 ZZZY= 9.3384 XXYY= -210.2693 XXZZ= -201.6938 YYZZ= -125.8363 XXYZ= 6.6888 YYXZ= -2.4874 ZZXY= 3.3235 N-N= 5.183238014063D+02 E-N=-2.203200403915D+03 KE= 4.949736400972D+02 Exact polarizability: 98.239 -4.219 85.278 3.146 -3.094 82.959 Approx polarizability: 97.639 -3.887 95.804 6.149 -5.484 92.328 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00134 1.50613 0.53743 0.50239 2 H(1) 0.00030 1.33008 0.47460 0.44367 3 H(1) 0.00203 9.05810 3.23216 3.02146 4 H(1) -0.00020 -0.89723 -0.32015 -0.29928 5 C(13) -0.01606 -18.05266 -6.44164 -6.02172 6 H(1) 0.00243 10.84619 3.87019 3.61790 7 C(13) 0.04086 45.93303 16.39005 15.32161 8 H(1) -0.01268 -56.68907 -20.22807 -18.90944 9 C(13) -0.00737 -8.28624 -2.95674 -2.76399 10 H(1) 0.01170 52.28024 18.65489 17.43881 11 H(1) 0.00099 4.44599 1.58644 1.48302 12 C(13) 0.00775 8.71612 3.11013 2.90739 13 H(1) -0.00016 -0.72450 -0.25852 -0.24167 14 H(1) -0.00025 -1.12252 -0.40054 -0.37443 15 H(1) -0.00023 -1.03540 -0.36946 -0.34537 16 O(17) 0.04754 -28.81749 -10.28280 -9.61248 17 O(17) 0.04089 -24.78726 -8.84471 -8.26814 18 H(1) 0.00157 7.02244 2.50578 2.34243 19 O(17) 0.01900 -11.51607 -4.10922 -3.84135 20 O(17) 0.02578 -15.62601 -5.57575 -5.21228 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003876 -0.003351 -0.000525 2 Atom -0.002187 -0.002064 0.004251 3 Atom 0.000909 -0.001585 0.000676 4 Atom 0.001342 0.000979 -0.002321 5 Atom 0.064073 -0.024550 -0.039523 6 Atom -0.003849 -0.001499 0.005348 7 Atom -0.269884 -0.092631 0.362515 8 Atom 0.015664 0.002709 -0.018373 9 Atom 0.003846 -0.007624 0.003777 10 Atom 0.001089 -0.004343 0.003255 11 Atom 0.000222 -0.000427 0.000205 12 Atom 0.015343 -0.008225 -0.007119 13 Atom 0.006740 -0.003801 -0.002940 14 Atom 0.004204 -0.002256 -0.001949 15 Atom 0.005927 -0.002128 -0.003798 16 Atom -0.095766 0.122109 -0.026343 17 Atom 0.660042 0.260420 -0.920463 18 Atom -0.004847 0.003811 0.001036 19 Atom -0.160461 -0.049607 0.210069 20 Atom -0.052042 -0.009601 0.061642 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007317 -0.008722 -0.006334 2 Atom 0.000791 -0.003121 -0.003996 3 Atom 0.000365 -0.003585 -0.001461 4 Atom 0.003770 -0.003166 -0.002625 5 Atom -0.044700 -0.003761 -0.006676 6 Atom -0.002595 -0.001931 0.006902 7 Atom 0.046574 -0.080102 -0.353390 8 Atom -0.087656 0.071304 -0.083273 9 Atom -0.001348 0.010351 -0.004501 10 Atom -0.000258 0.006602 -0.001552 11 Atom 0.005908 0.006366 0.005487 12 Atom -0.003512 -0.004532 0.001765 13 Atom 0.002177 -0.002667 -0.001328 14 Atom 0.000895 0.001353 0.000198 15 Atom -0.002577 -0.000391 0.000376 16 Atom -0.192890 -0.102975 0.240972 17 Atom -1.379895 0.015296 -0.012696 18 Atom 0.000653 0.006688 0.006751 19 Atom 0.223758 -0.283954 -0.404999 20 Atom -0.024775 -0.032328 0.040460 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.135 -0.405 -0.378 -0.1064 0.8307 0.5464 1 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.7096 -0.3215 0.6270 Bcc 0.0156 2.094 0.747 0.698 0.6966 0.4545 -0.5552 Baa -0.0043 -2.319 -0.827 -0.773 0.4664 0.7253 0.5064 2 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 0.8254 -0.5628 0.0458 Bcc 0.0072 3.865 1.379 1.289 -0.3182 -0.3966 0.8611 Baa -0.0032 -1.726 -0.616 -0.576 0.5479 0.4834 0.6827 3 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 -0.4756 0.8514 -0.2211 Bcc 0.0046 2.478 0.884 0.827 -0.6881 -0.2036 0.6964 Baa -0.0042 -2.247 -0.802 -0.750 0.4028 0.1629 0.9007 4 H(1) Bbb -0.0026 -1.373 -0.490 -0.458 -0.6253 0.7676 0.1408 Bcc 0.0068 3.620 1.292 1.208 0.6684 0.6199 -0.4111 Baa -0.0492 -6.599 -2.355 -2.201 0.3060 0.7232 0.6191 5 C(13) Bbb -0.0335 -4.499 -1.605 -1.501 -0.2326 -0.5739 0.7852 Bcc 0.0827 11.099 3.960 3.702 0.9232 -0.3843 -0.0074 Baa -0.0065 -3.450 -1.231 -1.151 0.4981 0.7817 -0.3753 6 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.8414 -0.3311 0.4271 Bcc 0.0103 5.482 1.956 1.829 -0.2096 0.5285 0.8227 Baa -0.2864 -38.432 -13.713 -12.819 -0.3715 0.8339 0.4083 7 C(13) Bbb -0.2791 -37.458 -13.366 -12.495 0.9219 0.2791 0.2688 Bcc 0.5655 75.890 27.079 25.314 -0.1102 -0.4762 0.8724 Baa -0.0924 -49.293 -17.589 -16.442 0.1361 0.7207 0.6798 8 H(1) Bbb -0.0704 -37.567 -13.405 -12.531 0.7814 0.3437 -0.5208 Bcc 0.1628 86.860 30.994 28.973 0.6090 -0.6021 0.5164 Baa -0.0098 -1.321 -0.472 -0.441 -0.2915 0.8201 0.4924 9 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 0.6698 0.5424 -0.5070 Bcc 0.0149 2.003 0.715 0.668 0.6829 -0.1820 0.7074 Baa -0.0053 -2.830 -1.010 -0.944 -0.5025 0.6954 0.5138 10 H(1) Bbb -0.0037 -1.972 -0.704 -0.658 0.5819 0.7115 -0.3939 Bcc 0.0090 4.801 1.713 1.602 0.6394 -0.1011 0.7622 Baa -0.0063 -3.341 -1.192 -1.115 0.7984 -0.3431 -0.4948 11 H(1) Bbb -0.0056 -2.989 -1.067 -0.997 -0.0707 0.7626 -0.6430 Bcc 0.0119 6.330 2.259 2.112 0.5979 0.5484 0.5846 Baa -0.0095 -1.278 -0.456 -0.426 0.0092 0.8143 -0.5804 12 C(13) Bbb -0.0073 -0.976 -0.348 -0.326 0.2455 0.5608 0.7907 Bcc 0.0168 2.254 0.804 0.752 0.9694 -0.1498 -0.1947 Baa -0.0048 -2.546 -0.908 -0.849 -0.0263 0.8271 0.5615 13 H(1) Bbb -0.0032 -1.688 -0.602 -0.563 0.3269 -0.5236 0.7867 Bcc 0.0079 4.234 1.511 1.412 0.9447 0.2043 -0.2566 Baa -0.0024 -1.269 -0.453 -0.423 -0.1158 0.9891 -0.0909 14 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 -0.2138 0.0645 0.9747 Bcc 0.0046 2.460 0.878 0.821 0.9700 0.1323 0.2040 Baa -0.0039 -2.072 -0.739 -0.691 -0.0259 -0.2458 0.9690 15 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.2841 0.9275 0.2429 Bcc 0.0067 3.576 1.276 1.193 0.9584 -0.2816 -0.0458 Baa -0.2276 16.469 5.877 5.494 0.5758 0.6549 -0.4895 16 O(17) Bbb -0.1680 12.156 4.338 4.055 0.7108 -0.1051 0.6955 Bcc 0.3956 -28.626 -10.214 -9.549 -0.4040 0.7484 0.5260 Baa -0.9341 67.588 24.117 22.545 0.6543 0.7556 -0.0306 17 O(17) Bbb -0.9206 66.613 23.769 22.220 0.0146 0.0278 0.9995 Bcc 1.8547 -134.202 -47.887 -44.765 0.7561 -0.6545 0.0072 Baa -0.0101 -5.371 -1.917 -1.792 0.7484 0.2613 -0.6096 18 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.5845 0.6944 -0.4198 Bcc 0.0109 5.809 2.073 1.938 0.3136 0.6705 0.6724 Baa -0.3499 25.322 9.035 8.446 -0.3380 0.8357 0.4330 19 O(17) Bbb -0.3140 22.717 8.106 7.578 0.8512 0.0752 0.5194 Bcc 0.6639 -48.039 -17.141 -16.024 -0.4015 -0.5441 0.7367 Baa -0.0652 4.717 1.683 1.573 0.9381 0.3179 0.1377 20 O(17) Bbb -0.0258 1.867 0.666 0.623 -0.2190 0.8521 -0.4753 Bcc 0.0910 -6.583 -2.349 -2.196 -0.2684 0.4157 0.8690 --------------------------------------------------------------------------------- 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 ----1944.6002 0.0009 0.0009 0.0010 3.5155 10.2091 Low frequencies --- 14.7323 62.5791 103.3770 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.0088794 16.2697885 21.7313391 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 -- -1944.5995 62.4890 103.3504 Red. masses -- 1.1224 2.4179 3.2562 Frc consts -- 2.5007 0.0056 0.0205 IR Inten -- 699.7011 0.1587 4.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.02 -0.02 -0.11 -0.10 -0.13 2 1 0.00 0.00 -0.01 -0.13 -0.01 0.00 -0.12 -0.26 -0.17 3 1 -0.01 -0.01 0.01 -0.08 0.06 -0.06 -0.07 -0.06 -0.07 4 1 0.00 0.00 0.00 -0.10 0.03 -0.03 -0.19 -0.01 -0.23 5 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.05 -0.01 6 1 -0.01 0.00 0.00 0.01 -0.02 0.02 -0.02 -0.11 0.09 7 6 -0.01 0.04 -0.05 0.00 -0.06 0.05 -0.02 -0.02 -0.01 8 1 0.67 -0.61 0.41 0.07 -0.05 0.04 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.01 0.02 -0.10 0.04 -0.01 0.12 -0.09 10 1 0.00 0.00 0.00 0.16 -0.31 -0.11 0.01 0.32 0.03 11 1 0.00 0.00 0.00 -0.04 -0.19 0.29 -0.02 0.19 -0.31 12 6 0.00 0.00 0.00 -0.05 0.21 -0.13 -0.03 -0.03 -0.09 13 1 0.00 0.00 0.00 -0.17 0.48 0.05 -0.11 -0.31 -0.27 14 1 0.00 0.00 0.00 -0.01 0.10 -0.11 -0.03 0.19 -0.23 15 1 0.00 0.00 0.00 -0.01 0.30 -0.44 0.03 -0.11 0.20 16 8 0.02 0.01 -0.02 0.05 0.03 -0.02 0.01 0.10 0.01 17 8 -0.06 0.01 0.01 0.11 0.00 0.01 0.07 0.16 0.12 18 1 0.02 0.00 -0.01 0.02 -0.03 0.02 0.05 -0.19 0.04 19 8 0.00 -0.01 0.01 -0.03 -0.07 0.06 0.04 -0.04 0.07 20 8 0.00 0.00 0.00 -0.03 -0.03 0.02 0.05 -0.13 0.10 4 5 6 A A A Frequencies -- 151.9182 188.6588 208.1110 Red. masses -- 3.3135 1.1547 1.7203 Frc consts -- 0.0451 0.0242 0.0439 IR Inten -- 3.3238 0.8993 0.4944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.02 0.02 0.00 -0.01 0.00 -0.03 -0.01 2 1 -0.22 0.12 0.16 0.26 -0.43 -0.33 -0.04 0.01 0.04 3 1 -0.19 -0.04 -0.18 0.29 0.15 0.47 -0.03 -0.04 -0.07 4 1 0.10 -0.04 0.03 -0.45 0.22 -0.18 0.05 -0.05 0.01 5 6 -0.02 0.02 0.07 0.01 0.01 0.01 0.03 -0.03 0.01 6 1 -0.04 0.02 0.08 0.03 0.00 0.02 0.03 -0.05 0.02 7 6 -0.01 -0.01 0.11 0.00 -0.01 0.00 0.02 -0.04 0.01 8 1 0.01 -0.07 0.07 -0.01 -0.04 -0.02 0.06 -0.05 0.02 9 6 0.03 0.04 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 10 1 0.12 0.13 0.06 -0.01 0.02 0.01 0.02 0.06 0.03 11 1 0.07 0.07 -0.09 -0.03 0.01 -0.01 -0.07 0.02 -0.04 12 6 -0.07 -0.07 -0.14 0.00 0.02 0.02 0.03 0.08 0.04 13 1 -0.26 -0.31 -0.28 -0.01 0.00 0.00 -0.18 -0.31 -0.20 14 1 -0.01 0.13 -0.36 -0.01 0.05 0.02 -0.07 0.60 -0.11 15 1 -0.05 -0.13 0.09 0.02 0.02 0.04 0.37 0.02 0.46 16 8 0.00 -0.01 0.04 0.00 0.03 0.02 0.04 -0.01 0.00 17 8 0.02 -0.11 -0.03 0.00 -0.05 -0.04 0.06 -0.05 -0.02 18 1 0.31 0.25 -0.10 0.08 0.03 -0.03 -0.11 0.07 0.03 19 8 -0.02 -0.02 0.15 -0.02 -0.02 0.04 -0.03 -0.02 -0.06 20 8 0.13 0.15 -0.18 0.01 0.02 -0.03 -0.13 0.07 0.03 7 8 9 A A A Frequencies -- 213.7158 233.7849 248.6927 Red. masses -- 3.5535 2.9198 3.4876 Frc consts -- 0.0956 0.0940 0.1271 IR Inten -- 0.1186 3.3976 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.16 0.09 -0.08 -0.07 0.26 -0.06 0.02 2 1 0.02 0.28 0.18 -0.02 0.09 0.07 0.48 0.11 -0.09 3 1 0.03 0.28 0.12 -0.07 -0.26 -0.28 0.24 -0.28 0.18 4 1 -0.05 0.09 0.30 0.38 -0.15 -0.07 0.38 -0.14 0.09 5 6 0.01 0.01 -0.02 0.05 0.02 0.02 -0.03 0.03 -0.09 6 1 0.15 0.04 -0.11 0.11 -0.06 0.10 -0.13 0.10 -0.15 7 6 -0.03 -0.10 -0.08 -0.01 -0.04 -0.06 -0.03 0.02 0.01 8 1 -0.07 -0.05 -0.07 -0.06 -0.13 -0.12 0.02 0.07 -0.03 9 6 -0.08 -0.05 -0.03 -0.03 0.07 -0.09 -0.06 -0.02 0.05 10 1 -0.09 -0.04 -0.02 -0.07 0.19 0.00 -0.05 -0.06 0.02 11 1 -0.17 -0.06 -0.04 -0.10 0.10 -0.21 -0.05 -0.03 0.09 12 6 0.00 0.07 0.07 0.07 0.06 0.08 -0.11 -0.01 -0.01 13 1 -0.08 -0.13 -0.05 0.31 0.26 0.19 -0.23 -0.12 -0.07 14 1 -0.12 0.39 0.06 0.02 -0.17 0.30 -0.09 0.11 -0.13 15 1 0.27 0.05 0.29 -0.02 0.10 -0.10 -0.06 -0.03 0.08 16 8 -0.02 0.04 0.04 -0.01 0.15 0.11 0.02 -0.07 -0.16 17 8 -0.02 0.08 0.08 -0.01 -0.05 -0.06 0.06 0.14 0.05 18 1 0.12 -0.12 -0.15 0.12 0.03 -0.06 0.15 0.00 -0.08 19 8 0.01 -0.11 -0.05 -0.10 -0.12 0.12 -0.11 -0.04 0.15 20 8 0.11 -0.15 -0.19 -0.04 -0.01 -0.06 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 280.7661 315.9577 369.7944 Red. masses -- 2.9615 3.3919 1.3316 Frc consts -- 0.1375 0.1995 0.1073 IR Inten -- 1.5951 6.4169 80.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.08 -0.06 0.03 -0.10 0.01 0.00 0.00 2 1 0.07 -0.02 -0.07 -0.12 -0.05 -0.07 0.00 0.04 0.02 3 1 0.00 -0.20 -0.11 -0.07 0.05 -0.14 0.01 0.03 -0.02 4 1 0.23 -0.03 -0.16 -0.07 0.07 -0.16 0.00 -0.02 0.04 5 6 0.01 0.09 0.03 -0.01 0.04 -0.04 0.01 -0.02 -0.02 6 1 0.05 0.03 0.11 -0.06 0.07 -0.07 0.06 -0.04 -0.01 7 6 -0.02 0.07 0.00 0.05 0.04 -0.03 0.01 -0.01 -0.02 8 1 -0.02 0.03 -0.02 -0.15 0.13 -0.08 -0.04 -0.01 -0.04 9 6 -0.02 -0.14 0.09 0.14 -0.12 -0.04 -0.03 -0.01 0.02 10 1 -0.04 -0.38 -0.07 0.13 -0.30 -0.16 -0.05 -0.04 0.00 11 1 0.06 -0.21 0.34 0.19 -0.18 0.17 -0.03 -0.02 0.04 12 6 -0.07 -0.03 -0.01 0.21 0.01 0.00 -0.05 -0.01 0.00 13 1 -0.32 -0.23 -0.12 0.17 -0.11 -0.07 -0.08 -0.01 0.00 14 1 -0.08 0.27 -0.19 0.10 0.25 0.02 -0.03 -0.01 -0.03 15 1 0.11 -0.05 0.17 0.45 0.01 0.15 -0.06 -0.01 -0.01 16 8 -0.04 0.17 0.09 -0.06 -0.08 -0.02 -0.01 0.03 0.02 17 8 -0.06 -0.03 -0.12 -0.19 0.08 0.04 -0.01 -0.01 -0.01 18 1 -0.17 -0.07 0.13 0.28 -0.05 -0.13 0.67 -0.40 -0.58 19 8 0.03 0.07 -0.01 -0.05 -0.03 0.15 0.06 -0.02 -0.03 20 8 0.09 -0.11 0.03 0.00 0.04 0.03 -0.02 0.07 0.07 13 14 15 A A A Frequencies -- 448.8001 462.1498 582.8959 Red. masses -- 2.9613 3.8294 3.5737 Frc consts -- 0.3514 0.4819 0.7154 IR Inten -- 8.3484 7.4474 2.5919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.06 0.04 0.11 -0.17 0.03 0.04 -0.05 2 1 0.06 -0.06 0.00 -0.22 -0.16 -0.06 0.14 0.08 -0.11 3 1 -0.05 -0.21 0.15 -0.02 0.17 -0.37 0.01 -0.09 0.04 4 1 0.07 -0.02 -0.02 0.04 0.27 -0.42 0.11 0.02 -0.05 5 6 -0.10 0.08 0.11 0.20 0.10 0.06 -0.06 0.04 -0.05 6 1 -0.22 0.09 0.13 0.16 0.15 0.01 -0.03 0.06 -0.10 7 6 -0.08 0.10 0.09 0.04 0.05 -0.01 0.08 -0.11 0.16 8 1 0.07 0.02 0.14 0.01 0.11 -0.04 0.00 -0.01 0.14 9 6 0.06 0.02 -0.04 -0.03 0.06 0.07 0.17 0.08 0.23 10 1 0.10 0.01 -0.05 -0.07 0.11 0.11 0.33 0.38 0.40 11 1 0.12 0.02 -0.01 -0.06 0.08 0.00 0.10 0.18 -0.11 12 6 0.12 0.01 -0.01 -0.12 0.01 0.03 0.05 0.01 -0.01 13 1 0.20 0.00 -0.02 -0.20 0.00 0.02 -0.19 0.03 0.02 14 1 0.06 0.03 0.07 -0.03 -0.03 -0.08 0.25 -0.08 -0.27 15 1 0.16 0.01 0.02 -0.21 0.00 0.01 -0.14 0.01 -0.10 16 8 0.01 -0.01 -0.03 0.15 -0.18 0.08 -0.10 0.07 -0.03 17 8 0.11 -0.05 0.01 -0.06 -0.02 0.07 -0.09 0.04 -0.02 18 1 0.27 -0.49 -0.51 0.04 -0.22 -0.21 -0.01 -0.08 -0.09 19 8 -0.12 0.12 -0.05 -0.10 0.02 -0.01 0.03 -0.11 -0.09 20 8 -0.03 -0.14 -0.07 -0.06 -0.10 -0.06 -0.08 -0.07 -0.06 16 17 18 A A A Frequencies -- 607.5687 699.6191 776.6598 Red. masses -- 4.0584 3.8787 1.7456 Frc consts -- 0.8827 1.1186 0.6204 IR Inten -- 2.9931 6.3263 3.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.15 0.03 0.03 -0.07 -0.04 -0.02 0.06 2 1 0.15 0.03 -0.24 0.01 0.19 0.00 -0.02 -0.12 0.01 3 1 -0.03 -0.21 -0.06 0.14 0.36 -0.12 -0.11 -0.23 0.10 4 1 0.30 0.24 -0.40 -0.20 -0.09 0.22 0.09 0.05 -0.11 5 6 -0.12 0.20 0.00 0.01 -0.14 -0.17 -0.04 0.09 0.07 6 1 -0.08 0.30 -0.19 -0.02 -0.18 -0.11 -0.06 0.13 0.01 7 6 -0.06 -0.09 0.04 0.06 0.14 -0.14 0.05 0.02 -0.07 8 1 0.02 -0.25 0.10 0.06 -0.07 -0.04 -0.07 -0.01 -0.10 9 6 -0.06 -0.06 -0.09 0.07 0.11 0.09 0.01 0.11 0.00 10 1 -0.02 -0.01 -0.06 -0.03 -0.22 -0.12 0.06 -0.34 -0.30 11 1 -0.07 -0.05 -0.13 0.11 0.01 0.41 -0.06 -0.05 0.50 12 6 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.03 0.01 13 1 0.13 0.04 0.01 -0.04 -0.12 -0.08 0.17 -0.20 -0.15 14 1 -0.10 0.04 0.15 0.19 -0.09 -0.19 0.10 -0.17 -0.05 15 1 0.14 0.02 -0.02 -0.23 -0.06 0.11 -0.34 -0.09 0.26 16 8 -0.14 -0.03 0.02 -0.15 0.05 0.04 0.02 -0.02 -0.01 17 8 0.09 -0.14 0.20 0.11 -0.15 0.16 0.01 0.01 -0.01 18 1 -0.01 0.10 0.11 -0.08 -0.03 -0.02 0.01 0.05 0.03 19 8 0.10 -0.03 -0.06 -0.07 0.05 0.05 0.06 -0.10 -0.01 20 8 0.03 0.06 0.05 -0.03 -0.04 -0.04 -0.04 0.00 -0.02 19 20 21 A A A Frequencies -- 823.6190 903.9163 968.2478 Red. masses -- 2.0094 2.1376 2.4795 Frc consts -- 0.8031 1.0290 1.3696 IR Inten -- 9.3305 4.8238 27.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.07 0.08 -0.04 0.10 0.00 -0.01 -0.02 2 1 0.06 0.14 -0.05 -0.44 -0.53 0.32 0.02 0.08 0.00 3 1 0.12 0.21 -0.10 -0.03 0.14 -0.32 0.06 0.11 0.00 4 1 -0.04 -0.02 0.06 -0.05 0.24 -0.28 -0.07 -0.06 0.09 5 6 0.05 -0.09 -0.04 0.14 -0.02 0.07 0.00 0.00 0.01 6 1 0.06 -0.13 0.02 0.08 0.14 -0.18 -0.15 -0.02 0.10 7 6 -0.10 -0.08 0.20 -0.02 0.00 0.03 0.09 0.10 0.05 8 1 0.06 -0.03 0.16 0.03 -0.06 0.03 0.02 0.12 0.08 9 6 -0.03 0.06 -0.05 0.01 0.00 -0.01 0.08 -0.01 -0.08 10 1 0.33 -0.21 -0.25 0.03 0.00 -0.01 0.17 -0.02 -0.09 11 1 -0.10 -0.07 0.32 0.03 0.00 0.01 0.40 0.02 -0.08 12 6 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.17 -0.04 0.02 13 1 0.44 -0.15 -0.18 0.02 0.00 0.00 0.07 0.15 0.13 14 1 -0.10 -0.13 0.21 -0.04 0.01 0.03 -0.51 0.16 0.43 15 1 -0.14 -0.08 0.28 0.01 0.00 0.01 0.25 0.04 0.02 16 8 0.02 0.01 0.01 -0.17 0.02 -0.10 -0.02 0.02 -0.02 17 8 -0.04 0.03 -0.03 0.04 0.03 -0.01 -0.01 -0.02 0.01 18 1 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 19 8 -0.01 0.03 -0.02 -0.01 0.00 -0.01 0.14 -0.03 0.06 20 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 -0.05 -0.08 22 23 24 A A A Frequencies -- 995.6241 1036.8441 1052.5009 Red. masses -- 2.9510 7.7132 2.0792 Frc consts -- 1.7235 4.8856 1.3570 IR Inten -- 11.9815 17.3208 26.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 -0.03 -0.02 0.08 -0.07 0.03 0.08 2 1 -0.04 0.06 0.05 -0.05 -0.22 0.03 0.05 -0.20 -0.09 3 1 0.13 0.27 -0.15 -0.12 -0.25 0.09 -0.24 -0.45 0.13 4 1 -0.08 0.02 0.01 0.12 0.04 -0.08 0.25 0.13 -0.22 5 6 -0.02 -0.03 0.06 0.11 -0.02 -0.04 0.02 -0.04 -0.15 6 1 -0.14 -0.09 0.19 0.24 0.08 -0.25 0.41 0.07 -0.46 7 6 -0.14 0.05 0.04 -0.06 -0.01 0.05 -0.01 -0.03 -0.01 8 1 -0.01 -0.07 -0.02 -0.26 0.22 -0.14 0.10 -0.06 0.04 9 6 -0.14 0.05 0.05 -0.13 0.00 0.06 -0.02 0.00 0.04 10 1 -0.55 -0.09 0.00 -0.14 0.01 0.07 0.06 0.01 0.04 11 1 0.03 0.03 0.17 -0.16 0.00 0.07 -0.01 0.01 0.01 12 6 0.16 -0.05 -0.05 0.10 -0.02 -0.07 0.00 -0.01 -0.04 13 1 -0.13 0.06 0.03 0.11 -0.02 -0.07 0.14 0.01 -0.04 14 1 0.25 0.07 -0.26 0.10 -0.02 -0.07 -0.08 0.00 0.09 15 1 0.24 0.02 -0.29 0.12 -0.01 -0.09 0.10 -0.01 0.01 16 8 -0.01 -0.05 0.03 0.23 0.25 -0.30 -0.01 -0.04 0.10 17 8 0.03 0.05 -0.05 -0.23 -0.23 0.25 0.04 0.03 -0.04 18 1 0.04 0.09 0.03 -0.07 0.04 0.02 -0.01 -0.01 -0.04 19 8 0.17 -0.03 0.06 0.08 0.06 0.05 0.06 0.10 0.08 20 8 -0.12 -0.03 -0.07 -0.07 -0.03 -0.04 -0.07 -0.03 -0.04 25 26 27 A A A Frequencies -- 1081.8689 1096.0139 1127.0625 Red. masses -- 1.7519 2.2513 2.3613 Frc consts -- 1.2081 1.5934 1.7672 IR Inten -- 2.0627 3.5673 6.0864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.02 -0.07 0.02 -0.05 0.14 -0.04 2 1 0.06 -0.03 -0.07 -0.15 -0.08 0.15 0.28 0.15 -0.27 3 1 -0.08 -0.16 0.07 0.06 0.16 -0.10 -0.10 -0.28 0.22 4 1 0.12 0.05 -0.08 -0.19 -0.07 0.09 0.36 0.11 -0.15 5 6 0.03 -0.04 -0.02 -0.03 0.09 -0.07 0.07 -0.15 0.17 6 1 0.16 -0.02 -0.09 -0.13 0.12 -0.06 0.04 -0.23 0.28 7 6 -0.09 0.02 0.03 0.04 0.06 -0.03 0.07 0.05 -0.06 8 1 -0.07 -0.10 -0.10 0.04 0.06 -0.03 0.01 0.30 0.19 9 6 0.04 0.13 0.00 -0.11 0.02 0.16 -0.06 -0.01 0.07 10 1 -0.16 -0.15 -0.16 0.10 0.10 0.20 -0.04 0.06 0.11 11 1 0.58 0.10 0.29 -0.02 0.06 0.06 -0.12 0.01 -0.02 12 6 -0.02 -0.08 0.02 0.02 -0.03 -0.17 0.01 0.00 -0.08 13 1 -0.18 0.17 0.19 0.52 0.05 -0.14 0.25 0.00 -0.09 14 1 -0.14 0.21 0.04 -0.31 0.03 0.32 -0.11 -0.02 0.13 15 1 0.31 0.04 -0.21 0.38 -0.03 0.03 0.13 -0.02 0.04 16 8 0.02 0.00 0.00 0.02 -0.01 0.04 -0.08 0.00 -0.06 17 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.02 18 1 -0.01 0.00 0.03 -0.01 0.00 0.02 0.02 -0.01 0.00 19 8 -0.07 -0.08 -0.07 -0.04 -0.07 -0.05 -0.03 -0.03 0.00 20 8 0.06 0.02 0.04 0.04 0.01 0.02 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1167.5143 1187.7203 1232.3224 Red. masses -- 2.5432 2.0403 2.1678 Frc consts -- 2.0425 1.6958 1.9396 IR Inten -- 13.0635 3.9061 58.9964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.02 -0.08 -0.07 -0.06 0.04 0.03 0.00 2 1 0.09 0.13 -0.07 0.12 0.27 -0.09 -0.03 -0.03 0.03 3 1 0.00 -0.11 0.24 0.09 0.01 0.25 0.01 0.03 -0.07 4 1 -0.04 -0.26 0.26 -0.07 -0.32 0.32 -0.01 0.09 -0.07 5 6 0.15 0.09 -0.06 0.16 0.10 0.07 -0.07 -0.03 0.05 6 1 -0.03 0.21 -0.17 0.24 0.08 0.06 -0.20 -0.06 0.13 7 6 0.17 0.03 0.16 -0.09 -0.06 -0.05 0.17 -0.16 0.00 8 1 0.17 0.18 0.30 -0.14 -0.45 -0.41 -0.13 -0.47 -0.28 9 6 -0.10 0.03 -0.09 0.03 0.00 0.06 0.00 0.10 0.01 10 1 -0.46 -0.13 -0.15 0.16 0.04 0.08 -0.03 -0.15 -0.14 11 1 -0.28 -0.05 0.08 0.11 0.02 0.01 -0.41 -0.01 0.21 12 6 0.04 -0.03 0.01 -0.01 0.01 -0.02 -0.01 -0.10 -0.02 13 1 -0.15 0.02 0.05 0.11 0.00 -0.03 -0.07 0.16 0.15 14 1 0.06 0.06 -0.09 -0.05 -0.02 0.06 -0.16 0.16 0.06 15 1 0.03 0.01 -0.14 0.04 -0.01 0.05 0.29 -0.01 -0.17 16 8 -0.07 0.00 0.01 -0.06 -0.03 -0.04 0.01 0.01 -0.02 17 8 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.02 0.00 18 1 0.00 -0.03 -0.02 -0.02 -0.01 -0.02 -0.11 -0.10 -0.11 19 8 -0.04 -0.03 -0.02 0.03 0.05 0.02 -0.03 0.11 0.03 20 8 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1274.7946 1310.9756 1356.4879 Red. masses -- 1.3766 1.2862 1.3250 Frc consts -- 1.3181 1.3024 1.4364 IR Inten -- 1.0113 12.6509 3.7889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.03 0.01 0.02 0.01 0.02 0.03 2 1 -0.04 0.08 0.06 0.06 -0.04 -0.07 -0.07 -0.13 0.04 3 1 0.06 0.08 -0.01 -0.04 -0.04 0.02 -0.08 -0.14 -0.02 4 1 -0.10 -0.06 0.06 0.09 0.00 -0.01 -0.04 0.04 0.01 5 6 -0.03 0.05 0.04 0.07 -0.03 -0.02 -0.02 0.07 -0.08 6 1 0.41 -0.03 0.01 -0.45 0.12 -0.06 0.45 -0.49 0.60 7 6 -0.03 -0.08 -0.09 -0.05 0.08 -0.01 0.03 0.07 0.05 8 1 0.16 0.49 0.47 0.00 -0.04 -0.17 -0.02 -0.17 -0.15 9 6 -0.02 0.06 0.00 -0.04 0.00 -0.01 -0.05 -0.01 -0.02 10 1 0.39 -0.03 -0.10 0.70 0.07 -0.04 0.21 0.02 -0.02 11 1 -0.08 0.02 0.12 -0.35 -0.04 0.04 -0.04 -0.01 -0.02 12 6 0.01 -0.06 0.02 0.02 -0.05 0.04 0.02 -0.01 0.01 13 1 -0.11 0.07 0.11 -0.16 0.04 0.11 -0.07 -0.02 0.01 14 1 0.00 0.11 -0.06 0.04 0.10 -0.08 0.03 0.02 -0.02 15 1 0.13 0.01 -0.15 0.06 0.01 -0.17 -0.04 0.00 -0.05 16 8 -0.01 -0.01 -0.02 0.00 0.00 0.02 -0.02 -0.03 -0.02 17 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.07 0.04 0.03 0.00 0.01 0.02 -0.06 -0.03 -0.02 19 8 0.00 0.02 0.02 0.01 -0.03 -0.01 0.00 -0.02 -0.01 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1383.4636 1395.2325 1424.5714 Red. masses -- 1.6567 1.3913 1.2784 Frc consts -- 1.8682 1.5957 1.5286 IR Inten -- 2.3871 10.0470 17.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 0.05 -0.01 -0.05 -0.06 0.07 2 1 -0.11 -0.21 0.02 -0.14 -0.21 0.03 0.32 0.19 -0.14 3 1 -0.08 -0.21 0.06 -0.07 -0.22 0.08 -0.02 0.28 -0.23 4 1 -0.01 -0.05 0.14 -0.03 -0.06 0.17 0.12 0.14 -0.30 5 6 0.07 0.05 -0.08 0.05 0.02 -0.04 0.02 0.03 -0.03 6 1 -0.33 -0.15 0.39 -0.49 -0.04 0.25 -0.04 -0.07 0.15 7 6 -0.11 -0.04 -0.03 0.03 -0.11 -0.03 0.00 -0.01 0.00 8 1 0.13 0.20 0.12 0.09 0.09 0.09 0.04 0.02 0.01 9 6 0.16 0.03 0.02 -0.10 0.00 0.01 0.02 0.00 0.00 10 1 -0.36 -0.02 0.03 0.13 -0.07 -0.06 -0.06 -0.02 -0.01 11 1 -0.47 -0.05 0.05 0.60 0.09 -0.07 -0.03 0.00 -0.01 12 6 -0.03 -0.02 -0.03 -0.01 0.03 0.03 -0.09 0.01 0.05 13 1 0.05 0.12 0.06 0.10 -0.12 -0.09 0.40 -0.11 -0.07 14 1 -0.11 0.02 0.06 0.14 -0.08 -0.13 0.22 -0.10 -0.34 15 1 0.08 -0.04 0.10 0.04 0.06 -0.07 0.36 0.13 -0.17 16 8 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.16 0.11 0.10 -0.01 -0.01 -0.02 0.01 0.01 0.01 19 8 0.01 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1428.0791 1474.2545 1482.4172 Red. masses -- 1.3301 1.1290 1.0961 Frc consts -- 1.5982 1.4458 1.4192 IR Inten -- 4.0694 34.9769 15.7394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.07 0.01 0.00 0.00 0.00 0.01 0.01 2 1 -0.32 -0.16 0.15 0.00 0.05 0.01 0.08 -0.08 -0.09 3 1 0.04 -0.25 0.23 -0.01 -0.04 0.00 -0.06 0.00 -0.12 4 1 -0.12 -0.14 0.28 -0.06 0.02 -0.02 -0.03 -0.04 0.08 5 6 -0.04 -0.04 0.04 -0.01 -0.01 0.01 -0.01 0.00 0.01 6 1 0.19 0.06 -0.20 0.05 0.01 -0.04 0.01 0.01 0.00 7 6 0.00 0.06 0.02 0.02 0.02 0.02 0.02 -0.01 -0.01 8 1 -0.06 -0.06 -0.05 -0.02 -0.10 -0.09 0.00 -0.04 -0.03 9 6 0.02 -0.01 -0.01 -0.02 0.01 0.03 -0.01 -0.02 -0.06 10 1 -0.01 0.04 0.02 0.06 -0.27 -0.17 -0.03 0.50 0.30 11 1 -0.18 -0.04 0.03 -0.01 0.11 -0.32 0.10 -0.19 0.58 12 6 -0.08 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.37 -0.10 -0.06 0.02 0.03 0.02 -0.01 -0.10 -0.07 14 1 0.20 -0.07 -0.32 0.02 0.01 -0.03 -0.03 0.01 0.05 15 1 0.34 0.12 -0.18 0.00 -0.01 0.02 -0.02 0.03 -0.11 16 8 0.01 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 -0.03 -0.02 -0.01 0.65 0.40 0.40 0.33 0.20 0.20 19 8 0.00 -0.02 -0.01 -0.03 0.03 -0.04 -0.01 0.02 -0.01 20 8 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.01 -0.03 0.00 40 41 42 A A A Frequencies -- 1490.7364 1504.5970 1509.0097 Red. masses -- 1.0462 1.0377 1.0493 Frc consts -- 1.3698 1.3840 1.4078 IR Inten -- 7.4243 8.1533 9.1808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.05 0.00 -0.02 2 1 -0.27 0.49 0.37 0.00 0.01 0.00 -0.23 -0.26 0.06 3 1 0.14 -0.15 0.43 0.00 0.00 0.00 0.30 0.43 0.33 4 1 -0.11 0.27 -0.42 0.00 0.01 -0.01 0.66 -0.15 -0.04 5 6 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.02 6 1 -0.10 -0.04 0.07 -0.01 0.00 0.00 0.01 -0.05 0.05 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.03 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.11 0.06 -0.03 0.04 0.05 0.00 0.01 0.00 11 1 0.03 -0.04 0.12 0.08 -0.02 0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.01 13 1 -0.01 -0.03 -0.02 0.46 0.29 0.18 0.01 -0.05 -0.03 14 1 -0.01 0.00 0.02 -0.03 0.59 -0.33 -0.03 0.03 0.03 15 1 -0.01 0.01 -0.03 -0.43 -0.11 0.05 -0.03 0.01 -0.07 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 0.04 0.03 0.03 -0.01 -0.01 -0.01 0.07 0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1512.6044 1748.0621 3029.2392 Red. masses -- 1.0571 1.0440 1.0687 Frc consts -- 1.4250 1.8797 5.7777 IR Inten -- 11.0036 10.7858 10.9456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 3 1 0.03 0.04 0.04 0.00 0.00 -0.01 -0.01 0.01 0.00 4 1 0.07 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 5 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.02 0.01 6 1 0.00 -0.01 0.00 0.05 0.01 -0.03 -0.07 -0.27 -0.17 7 6 0.01 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.70 0.32 -0.63 0.00 0.00 0.00 9 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.02 -0.07 10 1 0.07 0.10 0.03 -0.02 -0.01 -0.01 0.07 -0.49 0.73 11 1 0.08 -0.04 0.10 0.01 0.00 0.00 -0.03 0.30 0.07 12 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.09 0.47 0.29 0.00 0.00 0.00 0.00 0.03 -0.05 14 1 0.23 -0.27 -0.23 0.00 0.00 0.00 -0.03 -0.01 -0.02 15 1 0.26 -0.13 0.61 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.03 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3034.8603 3059.4718 3069.0670 Red. masses -- 1.0825 1.0366 1.0369 Frc consts -- 5.8741 5.7169 5.7543 IR Inten -- 29.4630 23.4415 13.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.04 2 1 -0.04 0.01 -0.05 0.00 0.00 0.00 -0.39 0.16 -0.49 3 1 0.05 -0.02 -0.02 0.00 0.00 0.00 0.52 -0.23 -0.22 4 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.09 0.36 0.25 5 6 -0.01 -0.07 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.18 0.77 0.50 0.00 0.02 0.01 -0.01 -0.06 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.18 0.27 0.00 -0.01 0.02 0.00 0.01 -0.01 11 1 0.00 0.04 0.01 0.00 0.03 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 13 1 0.00 0.02 -0.03 0.05 -0.37 0.57 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.43 -0.17 -0.29 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.06 0.46 0.12 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3098.4118 3131.5318 3140.0569 Red. masses -- 1.0937 1.1020 1.1017 Frc consts -- 6.1863 6.3674 6.4004 IR Inten -- 6.6075 24.4252 10.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 -0.02 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.17 0.54 3 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.60 -0.26 -0.27 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.09 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.02 0.14 -0.24 0.00 -0.05 0.08 0.00 0.00 0.00 11 1 -0.09 0.89 0.27 0.01 -0.07 -0.02 0.00 0.00 0.00 12 6 0.00 0.02 0.00 -0.05 0.03 -0.07 0.00 0.00 0.00 13 1 0.01 -0.05 0.08 0.04 -0.37 0.56 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.55 0.23 0.36 0.01 0.00 0.00 15 1 0.02 -0.18 -0.05 0.01 -0.17 -0.06 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.6895 3172.4338 3733.8445 Red. masses -- 1.1024 1.1020 1.0684 Frc consts -- 6.4393 6.5343 8.7759 IR Inten -- 15.4164 4.7602 26.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.06 -0.07 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.17 -0.08 0.21 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.29 0.12 0.11 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.18 0.73 0.48 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.01 0.05 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.17 0.05 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.36 0.13 0.24 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.13 0.80 0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -0.12 0.74 -0.66 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.04 ------------------- - 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 -- 895.201921504.783661579.14308 X 0.99841 0.04778 -0.03002 Y -0.04841 0.99861 -0.02064 Z 0.02899 0.02206 0.99934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09675 0.05756 0.05485 Rotational constants (GHZ): 2.01602 1.19934 1.14286 1 imaginary frequencies ignored. Zero-point vibrational energy 421929.3 (Joules/Mol) 100.84353 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.91 148.70 218.58 271.44 299.42 (Kelvin) 307.49 336.36 357.81 403.96 454.59 532.05 645.72 664.93 838.66 874.15 1006.59 1117.44 1185.00 1300.53 1393.09 1432.48 1491.79 1514.31 1556.57 1576.92 1621.59 1679.79 1708.86 1773.03 1834.14 1886.20 1951.68 1990.49 2007.43 2049.64 2054.68 2121.12 2132.87 2144.83 2164.78 2171.13 2176.30 2515.07 4358.39 4366.48 4401.89 4415.70 4457.92 4505.57 4517.84 4530.26 4564.42 5372.16 Zero-point correction= 0.160704 (Hartree/Particle) Thermal correction to Energy= 0.171091 Thermal correction to Enthalpy= 0.172035 Thermal correction to Gibbs Free Energy= 0.124700 Sum of electronic and zero-point Energies= -497.651774 Sum of electronic and thermal Energies= -497.641388 Sum of electronic and thermal Enthalpies= -497.640444 Sum of electronic and thermal Free Energies= -497.687778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.361 37.381 99.624 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.144 Vibrational 105.584 31.420 28.489 Vibration 1 0.597 1.972 4.377 Vibration 2 0.605 1.947 3.390 Vibration 3 0.619 1.901 2.648 Vibration 4 0.633 1.855 2.241 Vibration 5 0.641 1.828 2.060 Vibration 6 0.644 1.820 2.012 Vibration 7 0.654 1.789 1.850 Vibration 8 0.662 1.765 1.740 Vibration 9 0.680 1.709 1.529 Vibration 10 0.703 1.643 1.331 Vibration 11 0.742 1.534 1.081 Vibration 12 0.808 1.364 0.799 Vibration 13 0.820 1.334 0.760 Vibration 14 0.940 1.068 0.480 Vibration 15 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.438577D-57 -57.357954 -132.071570 Total V=0 0.363733D+17 16.560782 38.132611 Vib (Bot) 0.680751D-71 -71.167012 -163.868100 Vib (Bot) 1 0.330365D+01 0.518994 1.195029 Vib (Bot) 2 0.198444D+01 0.297638 0.685337 Vib (Bot) 3 0.133398D+01 0.125150 0.288168 Vib (Bot) 4 0.106137D+01 0.025869 0.059565 Vib (Bot) 5 0.955096D+00 -0.019953 -0.045943 Vib (Bot) 6 0.927953D+00 -0.032474 -0.074774 Vib (Bot) 7 0.841073D+00 -0.075167 -0.173077 Vib (Bot) 8 0.785276D+00 -0.104978 -0.241720 Vib (Bot) 9 0.684499D+00 -0.164627 -0.379068 Vib (Bot) 10 0.596392D+00 -0.224468 -0.516858 Vib (Bot) 11 0.492394D+00 -0.307687 -0.708476 Vib (Bot) 12 0.382474D+00 -0.417399 -0.961096 Vib (Bot) 13 0.367382D+00 -0.434883 -1.001354 Vib (Bot) 14 0.260664D+00 -0.583919 -1.344523 Vib (Bot) 15 0.243851D+00 -0.612875 -1.411198 Vib (V=0) 0.564579D+03 2.751725 6.336080 Vib (V=0) 1 0.384128D+01 0.584475 1.345804 Vib (V=0) 2 0.254646D+01 0.405937 0.934705 Vib (V=0) 3 0.192461D+01 0.284342 0.654722 Vib (V=0) 4 0.167325D+01 0.223561 0.514768 Vib (V=0) 5 0.157806D+01 0.198123 0.456195 Vib (V=0) 6 0.155409D+01 0.191475 0.440887 Vib (V=0) 7 0.147847D+01 0.169812 0.391008 Vib (V=0) 8 0.143094D+01 0.155623 0.358335 Vib (V=0) 9 0.134767D+01 0.129582 0.298375 Vib (V=0) 10 0.127826D+01 0.106618 0.245497 Vib (V=0) 11 0.120175D+01 0.079814 0.183778 Vib (V=0) 12 0.112951D+01 0.052891 0.121786 Vib (V=0) 13 0.112046D+01 0.049396 0.113738 Vib (V=0) 14 0.106387D+01 0.026887 0.061910 Vib (V=0) 15 0.105629D+01 0.023785 0.054767 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.522101D+06 5.717755 13.165617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000364 0.000001876 0.000001209 2 1 -0.000000582 0.000001879 0.000000774 3 1 -0.000000477 0.000002137 0.000000277 4 1 -0.000000533 0.000001578 0.000000559 5 6 0.000002529 0.000000350 -0.000000086 6 1 0.000000712 0.000001646 -0.000000805 7 6 0.000001297 -0.000003488 0.000001927 8 1 0.000001561 0.000003588 -0.000001729 9 6 -0.000000731 -0.000001404 -0.000000536 10 1 0.000000952 -0.000001023 -0.000000170 11 1 0.000000451 -0.000001012 0.000000149 12 6 -0.000000287 -0.000001040 -0.000000605 13 1 0.000000838 -0.000001574 -0.000000407 14 1 0.000000470 -0.000002757 -0.000000366 15 1 -0.000000733 -0.000001895 -0.000000497 16 8 0.000001716 0.000007978 0.000000374 17 8 -0.000004023 -0.000002348 -0.000000189 18 1 -0.000001707 -0.000001275 0.000000098 19 8 0.000001408 -0.000000563 0.000004538 20 8 -0.000002495 -0.000002654 -0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007978 RMS 0.000001986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012495 RMS 0.000001859 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 --- -0.09220 0.00138 0.00172 0.00225 0.00490 Eigenvalues --- 0.00963 0.01422 0.02262 0.02592 0.03277 Eigenvalues --- 0.03509 0.03798 0.03869 0.04409 0.04522 Eigenvalues --- 0.04555 0.04583 0.05144 0.06369 0.07182 Eigenvalues --- 0.07401 0.10221 0.10800 0.11189 0.12352 Eigenvalues --- 0.12567 0.13892 0.14424 0.15425 0.16059 Eigenvalues --- 0.16255 0.17973 0.20435 0.20671 0.21947 Eigenvalues --- 0.25596 0.27924 0.29076 0.29462 0.31359 Eigenvalues --- 0.31792 0.32471 0.33173 0.33949 0.33981 Eigenvalues --- 0.34187 0.34302 0.34520 0.34692 0.35012 Eigenvalues --- 0.35449 0.36256 0.48874 0.50060 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.75685 -0.55163 -0.17353 0.11817 0.10346 A19 A33 D26 D27 D25 1 -0.08692 -0.07136 -0.06579 -0.06114 -0.06057 Angle between quadratic step and forces= 79.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035732 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 R4 2.85211 0.00000 0.00000 0.00000 0.00000 2.85210 R5 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R6 2.93552 0.00000 0.00000 0.00000 0.00000 2.93553 R7 2.67443 0.00000 0.00000 0.00001 0.00001 2.67443 R8 2.50532 0.00000 0.00000 0.00003 0.00003 2.50535 R9 2.84485 0.00000 0.00000 0.00000 0.00000 2.84485 R10 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R11 2.39878 0.00000 0.00000 0.00003 0.00003 2.39880 R12 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R13 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R14 2.88180 0.00000 0.00000 0.00001 0.00001 2.88181 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R17 2.05589 0.00000 0.00000 0.00000 0.00000 2.05590 R18 2.63416 0.00000 0.00000 -0.00002 -0.00002 2.63414 R19 1.83113 0.00000 0.00000 0.00000 0.00000 1.83113 R20 2.68049 0.00001 0.00000 0.00002 0.00002 2.68051 A1 1.88824 0.00000 0.00000 0.00000 0.00000 1.88824 A2 1.90254 0.00000 0.00000 0.00001 0.00001 1.90255 A3 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A4 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A5 1.91727 0.00000 0.00000 0.00000 0.00000 1.91728 A6 1.93743 0.00000 0.00000 -0.00001 -0.00001 1.93743 A7 1.94089 0.00000 0.00000 0.00001 0.00001 1.94091 A8 2.04014 0.00000 0.00000 -0.00001 -0.00001 2.04013 A9 1.91635 0.00000 0.00000 -0.00001 -0.00001 1.91634 A10 1.83172 0.00000 0.00000 0.00001 0.00001 1.83173 A11 1.90314 0.00000 0.00000 -0.00001 -0.00001 1.90313 A12 1.82409 0.00000 0.00000 0.00000 0.00000 1.82409 A13 1.50718 0.00000 0.00000 -0.00001 -0.00001 1.50717 A14 2.04944 0.00000 0.00000 0.00003 0.00003 2.04947 A15 2.06628 0.00000 0.00000 0.00000 0.00000 2.06629 A16 1.96664 0.00000 0.00000 0.00002 0.00002 1.96666 A17 1.94733 0.00000 0.00000 0.00002 0.00002 1.94734 A18 1.89681 0.00000 0.00000 -0.00005 -0.00005 1.89677 A19 2.35059 0.00000 0.00000 -0.00001 -0.00001 2.35058 A20 1.89749 0.00000 0.00000 0.00000 0.00000 1.89748 A21 1.86908 0.00000 0.00000 0.00003 0.00003 1.86912 A22 1.98925 0.00000 0.00000 -0.00002 -0.00002 1.98923 A23 1.86168 0.00000 0.00000 0.00001 0.00001 1.86169 A24 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A25 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92067 A26 1.93187 0.00000 0.00000 0.00000 0.00000 1.93187 A27 1.92419 0.00000 0.00000 0.00000 0.00000 1.92420 A28 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94413 A29 1.88601 0.00000 0.00000 0.00000 0.00000 1.88601 A30 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A31 1.88936 0.00000 0.00000 0.00000 0.00000 1.88935 A32 1.83024 0.00000 0.00000 0.00002 0.00002 1.83026 A33 1.63463 0.00000 0.00000 0.00001 0.00001 1.63464 A34 1.95985 0.00001 0.00000 0.00003 0.00003 1.95988 A35 1.81006 0.00000 0.00000 0.00001 0.00001 1.81007 D1 -1.03488 0.00000 0.00000 0.00017 0.00017 -1.03470 D2 1.06764 0.00000 0.00000 0.00019 0.00019 1.06783 D3 3.14046 0.00000 0.00000 0.00018 0.00018 3.14064 D4 1.03641 0.00000 0.00000 0.00018 0.00018 1.03658 D5 3.13892 0.00000 0.00000 0.00019 0.00019 3.13911 D6 -1.07145 0.00000 0.00000 0.00019 0.00019 -1.07126 D7 -3.13626 0.00000 0.00000 0.00017 0.00017 -3.13609 D8 -1.03374 0.00000 0.00000 0.00018 0.00018 -1.03356 D9 1.03907 0.00000 0.00000 0.00018 0.00018 1.03926 D10 2.62637 0.00000 0.00000 0.00001 0.00001 2.62638 D11 -1.67206 0.00000 0.00000 0.00004 0.00004 -1.67203 D12 0.66104 0.00000 0.00000 0.00000 0.00000 0.66103 D13 -1.49744 0.00000 0.00000 0.00003 0.00003 -1.49741 D14 0.48731 0.00000 0.00000 0.00005 0.00005 0.48737 D15 2.82042 0.00000 0.00000 0.00001 0.00001 2.82043 D16 0.50453 0.00000 0.00000 0.00002 0.00002 0.50455 D17 2.48928 0.00000 0.00000 0.00005 0.00005 2.48933 D18 -1.46080 0.00000 0.00000 0.00001 0.00001 -1.46079 D19 -2.93288 0.00000 0.00000 0.00002 0.00002 -2.93286 D20 1.21981 0.00000 0.00000 0.00002 0.00002 1.21983 D21 -0.73134 0.00000 0.00000 0.00001 0.00001 -0.73133 D22 -0.18206 0.00000 0.00000 -0.00008 -0.00008 -0.18215 D23 -2.24620 0.00000 0.00000 -0.00012 -0.00012 -2.24632 D24 1.89753 0.00000 0.00000 -0.00008 -0.00008 1.89745 D25 1.21212 0.00000 0.00000 0.00060 0.00060 1.21272 D26 -0.79320 0.00000 0.00000 0.00057 0.00057 -0.79263 D27 -2.92167 0.00000 0.00000 0.00057 0.00057 -2.92110 D28 2.92259 0.00000 0.00000 0.00062 0.00062 2.92321 D29 0.91728 0.00000 0.00000 0.00059 0.00059 0.91786 D30 -1.21119 0.00000 0.00000 0.00059 0.00059 -1.21061 D31 -1.19305 0.00000 0.00000 0.00062 0.00062 -1.19243 D32 3.08482 0.00000 0.00000 0.00059 0.00059 3.08541 D33 0.95635 0.00000 0.00000 0.00059 0.00059 0.95694 D34 0.79433 0.00000 0.00000 0.00005 0.00005 0.79438 D35 -0.91288 0.00000 0.00000 0.00005 0.00005 -0.91283 D36 -3.09184 0.00000 0.00000 0.00004 0.00004 -3.09180 D37 -0.23239 0.00000 0.00000 0.00010 0.00010 -0.23229 D38 1.00339 0.00000 0.00000 0.00028 0.00028 1.00367 D39 3.08917 0.00000 0.00000 0.00028 0.00028 3.08945 D40 -1.09613 0.00000 0.00000 0.00027 0.00027 -1.09586 D41 3.14009 0.00000 0.00000 0.00025 0.00025 3.14034 D42 -1.05732 0.00000 0.00000 0.00025 0.00025 -1.05707 D43 1.04057 0.00000 0.00000 0.00024 0.00024 1.04081 D44 -1.09638 0.00000 0.00000 0.00026 0.00026 -1.09612 D45 0.98940 0.00000 0.00000 0.00026 0.00026 0.98965 D46 3.08729 0.00000 0.00000 0.00025 0.00025 3.08754 D47 0.55516 0.00000 0.00000 -0.00005 -0.00005 0.55511 D48 0.89527 0.00000 0.00000 -0.00014 -0.00014 0.89513 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.547526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5093 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5534 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4152 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3258 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5054 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3669 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2694 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(9,12) 1.525 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R19 R(18,20) 0.969 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1881 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0077 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4945 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2385 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8517 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0068 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.205 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.8913 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.7986 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.9499 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0419 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5127 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.3551 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.4245 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.3894 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6803 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.5735 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6795 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.6788 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.7179 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0906 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.9755 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6661 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0502 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0464 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.6882 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2481 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.391 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.0603 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.092 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2521 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8651 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6572 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.2909 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.7086 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.2941 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.1713 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 179.9349 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.3817 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.847 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -61.3894 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.6944 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.229 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 59.5346 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.4798 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -95.8022 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 37.8747 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.7969 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 27.9211 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.5979 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 28.9075 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 142.6255 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.6977 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -168.0415 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 69.8899 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.9026 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.4315 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -128.6979 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 108.7204 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 69.4494 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -45.4469 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -167.3992 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 167.4523 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 52.5561 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -69.3962 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -68.3564 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 176.7473 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 54.795 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 45.5117 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -52.3039 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -177.1495 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.3152 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.4903 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 176.9964 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.8034 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.9139 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.5799 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.6203 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.8178 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.6883 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.8885 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 31.8082 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 2 days 15 hours 58 minutes 17.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 04:39:28 2017.