Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224507/Gau-51681.inp" -scrdir="/scratch/7224507/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51691. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts060.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 -1.63232 1.67976 -0.83944 1 -1.2143 2.59322 -0.39379 1 -1.43959 1.70472 -1.91666 1 -2.71398 1.68703 -0.67557 6 -1.01466 0.43951 -0.24361 1 -1.25384 -0.7051 -0.92799 6 0.49688 0.16594 -0.49748 1 0.71255 0.51088 -1.51773 6 1.48984 0.74734 0.50344 1 1.25515 0.38292 1.50946 1 1.3325 1.8342 0.52012 6 2.95011 0.43766 0.14399 1 3.20419 0.81871 -0.85278 1 3.62771 0.90705 0.86576 1 3.14052 -0.64026 0.15034 8 -1.45635 0.31226 1.05097 8 -1.0683 -0.92645 1.70656 1 -0.44721 -1.35977 1.06989 8 0.56724 -1.27366 -0.4802 8 -0.53543 -1.68152 -1.30639 Add virtual bond connecting atoms C5 and H6 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5082 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5569 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3738 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2699 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5251 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4414 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5354 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.097 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4542 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.437 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2488 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0478 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.564 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7433 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5982 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5603 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 115.0149 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.5326 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.4681 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.5938 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.9377 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 116.7139 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.4428 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 106.6735 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.265 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.7629 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.2273 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.373 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.9435 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.6595 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.0942 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.8729 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.533 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.5891 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8395 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.2818 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.3379 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.2656 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8499 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.8821 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0879 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 114.7041 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 104.5061 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 103.8352 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.5532 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -166.289 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.9733 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 70.1676 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -46.4127 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 53.9029 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -169.9562 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 73.4445 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.7602 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -50.099 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 134.0892 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 14.0719 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -103.151 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -35.8884 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 89.531 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -149.793 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 80.8426 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -153.738 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -33.0619 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -168.5191 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -43.0997 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 77.5764 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 173.0943 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 46.5543 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -49.8645 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 12.2982 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 57.203 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -58.012 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -179.0167 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -179.6731 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 65.112 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -55.8927 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -59.6296 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -174.8446 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 64.1507 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 46.3058 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -66.3516 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.8879 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.0589 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.7424 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.286 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.6749 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.9915 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.9801 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.3714 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.312 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.2836 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 7.311 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.1667 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 -1.632316 1.679762 -0.839436 2 1 0 -1.214296 2.593220 -0.393792 3 1 0 -1.439591 1.704720 -1.916657 4 1 0 -2.713976 1.687034 -0.675570 5 6 0 -1.014656 0.439507 -0.243608 6 1 0 -1.253840 -0.705098 -0.927994 7 6 0 0.496880 0.165944 -0.497481 8 1 0 0.712552 0.510876 -1.517727 9 6 0 1.489839 0.747339 0.503441 10 1 0 1.255149 0.382920 1.509460 11 1 0 1.332501 1.834199 0.520117 12 6 0 2.950107 0.437657 0.143989 13 1 0 3.204193 0.818714 -0.852779 14 1 0 3.627708 0.907048 0.865756 15 1 0 3.140515 -0.640256 0.150344 16 8 0 -1.456354 0.312261 1.050970 17 8 0 -1.068302 -0.926445 1.706557 18 1 0 -0.447214 -1.359772 1.069890 19 8 0 0.567236 -1.273655 -0.480195 20 8 0 -0.535432 -1.681518 -1.306392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098974 0.000000 3 H 1.094610 1.777444 0.000000 4 H 1.094026 1.774715 1.778951 0.000000 5 C 1.508227 2.168154 2.140193 2.151884 0.000000 6 H 2.416329 3.341532 2.611356 2.813896 1.354885 7 C 2.634778 2.971623 2.851633 3.557390 1.556929 8 H 2.706433 3.051578 2.493216 3.719364 2.147492 9 C 3.524285 3.394797 3.918547 4.466000 2.631604 10 H 3.941645 3.821774 4.554894 4.714766 2.868530 11 H 3.265329 2.810252 3.693119 4.222002 2.835064 12 C 4.848562 4.719948 5.012101 5.857854 3.983664 13 H 4.912576 4.783575 4.845779 5.984155 4.279436 14 H 5.583245 5.279644 5.835719 6.572748 4.795918 15 H 5.398339 5.451223 5.545158 6.354013 4.311210 16 O 2.339798 2.710849 3.278114 2.540188 1.373762 17 O 3.686802 4.101320 4.493169 3.900390 2.381564 18 H 3.780048 4.284498 4.392651 4.179458 2.298842 19 O 3.699967 4.258409 3.868009 4.423822 2.343775 20 O 3.566428 4.423469 3.557602 4.060928 2.420312 6 7 8 9 10 6 H 0.000000 7 C 2.002268 0.000000 8 H 2.386017 1.098360 0.000000 9 C 3.418531 1.525068 2.178350 0.000000 10 H 3.663331 2.156354 3.078091 1.095424 0.000000 11 H 3.903103 2.125287 2.507654 1.098316 1.758122 12 C 4.486447 2.550222 2.788066 1.535412 2.177244 13 H 4.711870 2.807470 2.597151 2.187107 3.093358 14 H 5.444820 3.494243 3.786301 2.174227 2.513583 15 H 4.525193 2.838739 3.162684 2.185138 2.539427 16 O 2.234352 2.496844 3.367760 3.028058 2.750901 17 O 2.650335 2.915629 3.953902 3.285289 2.674268 18 H 2.251840 2.382388 3.397079 2.917697 2.475528 19 O 1.959617 1.441421 2.069333 2.429640 2.678842 20 O 1.269918 2.265639 2.531545 3.643702 3.923915 11 12 13 14 15 11 H 0.000000 12 C 2.169897 0.000000 13 H 2.533631 1.096955 0.000000 14 H 2.499410 1.095636 1.772154 0.000000 15 H 3.086839 1.094620 1.771695 1.772941 0.000000 16 O 3.221151 4.500582 5.059788 5.122086 4.780128 17 O 3.846121 4.522168 5.277309 5.110886 4.496426 18 H 3.697443 3.953458 4.666394 4.667455 3.772939 19 O 3.353358 2.999378 3.386793 3.991684 2.724067 20 O 4.380134 4.329375 4.521252 5.361962 4.088874 16 17 18 19 20 16 O 0.000000 17 O 1.454225 0.000000 18 H 1.953053 0.989377 0.000000 19 O 2.992409 2.752712 1.854532 0.000000 20 O 3.221864 3.151499 2.399587 1.436952 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 -1.632316 1.679762 -0.839436 2 1 0 -1.214296 2.593220 -0.393792 3 1 0 -1.439591 1.704720 -1.916657 4 1 0 -2.713976 1.687034 -0.675570 5 6 0 -1.014656 0.439507 -0.243608 6 1 0 -1.253840 -0.705098 -0.927994 7 6 0 0.496880 0.165944 -0.497481 8 1 0 0.712552 0.510876 -1.517727 9 6 0 1.489839 0.747339 0.503441 10 1 0 1.255149 0.382920 1.509460 11 1 0 1.332501 1.834199 0.520117 12 6 0 2.950107 0.437657 0.143989 13 1 0 3.204193 0.818714 -0.852779 14 1 0 3.627708 0.907048 0.865756 15 1 0 3.140515 -0.640256 0.150344 16 8 0 -1.456354 0.312261 1.050970 17 8 0 -1.068302 -0.926445 1.706557 18 1 0 -0.447214 -1.359772 1.069890 19 8 0 0.567236 -1.273655 -0.480195 20 8 0 -0.535432 -1.681518 -1.306392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8365412 1.2249884 1.1386801 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 514.1850634958 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 = 514.1730353167 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-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) = -497.810893717 A.U. after 20 cycles NFock= 20 Conv=0.52D-08 -V/T= 2.0065 = 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 0.86598140D+02 **** Warning!!: The largest beta MO coefficient is 0.86984553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-01 8.25D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.32D-03 2.07D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.48D-04 3.35D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-05 4.74D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-07 6.19D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.53D-09 7.10D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-11 5.39D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-13 3.95D-08. 18 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 7.50D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 4.88D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-15 2.43D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-15 2.28D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-15 3.01D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 486 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 -- -19.36263 -19.33321 -19.32520 -19.31115 -10.38920 Alpha occ. eigenvalues -- -10.37473 -10.31390 -10.31112 -10.29138 -1.26245 Alpha occ. eigenvalues -- -1.23254 -1.05544 -0.99548 -0.90209 -0.87419 Alpha occ. eigenvalues -- -0.80551 -0.74036 -0.71204 -0.64087 -0.62399 Alpha occ. eigenvalues -- -0.60313 -0.57233 -0.55713 -0.53944 -0.52397 Alpha occ. eigenvalues -- -0.52154 -0.51406 -0.50087 -0.49306 -0.47335 Alpha occ. eigenvalues -- -0.46757 -0.44256 -0.44012 -0.42220 -0.39479 Alpha occ. eigenvalues -- -0.35694 -0.31397 Alpha virt. eigenvalues -- 0.02440 0.03137 0.03796 0.04321 0.05243 Alpha virt. eigenvalues -- 0.05386 0.05719 0.06062 0.06553 0.07538 Alpha virt. eigenvalues -- 0.07663 0.08159 0.09454 0.09997 0.10308 Alpha virt. eigenvalues -- 0.11093 0.11236 0.11837 0.12355 0.12749 Alpha virt. eigenvalues -- 0.13087 0.13569 0.14221 0.14546 0.15017 Alpha virt. eigenvalues -- 0.15259 0.16085 0.16396 0.16803 0.17008 Alpha virt. eigenvalues -- 0.17675 0.19479 0.19634 0.20052 0.20226 Alpha virt. eigenvalues -- 0.20867 0.21135 0.21864 0.22410 0.22759 Alpha virt. eigenvalues -- 0.23394 0.23754 0.24322 0.24550 0.25040 Alpha virt. eigenvalues -- 0.25681 0.26252 0.26701 0.27058 0.27539 Alpha virt. eigenvalues -- 0.28146 0.28280 0.28721 0.29193 0.29634 Alpha virt. eigenvalues -- 0.29907 0.31666 0.32017 0.32774 0.32967 Alpha virt. eigenvalues -- 0.33556 0.33591 0.33899 0.34345 0.34635 Alpha virt. eigenvalues -- 0.35823 0.36406 0.36670 0.37368 0.37794 Alpha virt. eigenvalues -- 0.38377 0.38509 0.39100 0.39302 0.39681 Alpha virt. eigenvalues -- 0.39720 0.40755 0.40916 0.41176 0.41690 Alpha virt. eigenvalues -- 0.42369 0.43028 0.43400 0.43599 0.44235 Alpha virt. eigenvalues -- 0.44929 0.45441 0.45640 0.46335 0.47514 Alpha virt. eigenvalues -- 0.47872 0.48367 0.48454 0.49021 0.49438 Alpha virt. eigenvalues -- 0.50203 0.51171 0.51629 0.52019 0.52544 Alpha virt. eigenvalues -- 0.53329 0.54213 0.54405 0.54510 0.54918 Alpha virt. eigenvalues -- 0.55327 0.56476 0.57104 0.57239 0.57703 Alpha virt. eigenvalues -- 0.58380 0.59126 0.59504 0.59715 0.60705 Alpha virt. eigenvalues -- 0.61748 0.62695 0.63854 0.64341 0.65107 Alpha virt. eigenvalues -- 0.66144 0.66689 0.67050 0.67425 0.68352 Alpha virt. eigenvalues -- 0.69324 0.70710 0.71017 0.71870 0.73223 Alpha virt. eigenvalues -- 0.74080 0.75047 0.75417 0.76367 0.76468 Alpha virt. eigenvalues -- 0.77662 0.77880 0.78282 0.78713 0.79083 Alpha virt. eigenvalues -- 0.80079 0.80778 0.81303 0.82355 0.82477 Alpha virt. eigenvalues -- 0.83332 0.84049 0.84436 0.84742 0.85214 Alpha virt. eigenvalues -- 0.85813 0.86851 0.87803 0.88928 0.89165 Alpha virt. eigenvalues -- 0.89357 0.90885 0.91380 0.91845 0.92432 Alpha virt. eigenvalues -- 0.93259 0.94141 0.94471 0.94998 0.96049 Alpha virt. eigenvalues -- 0.96413 0.97034 0.97636 0.97779 0.98079 Alpha virt. eigenvalues -- 0.98660 0.99532 1.00296 1.00837 1.01092 Alpha virt. eigenvalues -- 1.01426 1.01952 1.02668 1.02777 1.03760 Alpha virt. eigenvalues -- 1.05254 1.06664 1.07512 1.08023 1.08074 Alpha virt. eigenvalues -- 1.08364 1.08842 1.09814 1.10854 1.11398 Alpha virt. eigenvalues -- 1.12119 1.12789 1.13392 1.14214 1.14710 Alpha virt. eigenvalues -- 1.16173 1.16822 1.17767 1.18076 1.18902 Alpha virt. eigenvalues -- 1.19875 1.19972 1.20907 1.21520 1.22471 Alpha virt. eigenvalues -- 1.22634 1.23574 1.23726 1.24744 1.25321 Alpha virt. eigenvalues -- 1.26444 1.26961 1.28074 1.28199 1.29380 Alpha virt. eigenvalues -- 1.30487 1.31574 1.32210 1.32979 1.33914 Alpha virt. eigenvalues -- 1.34439 1.35559 1.36936 1.37671 1.37845 Alpha virt. eigenvalues -- 1.38308 1.39180 1.40216 1.41216 1.41828 Alpha virt. eigenvalues -- 1.43905 1.44536 1.45599 1.46075 1.47448 Alpha virt. eigenvalues -- 1.47618 1.48199 1.48693 1.49217 1.49965 Alpha virt. eigenvalues -- 1.50375 1.52587 1.52654 1.53573 1.54293 Alpha virt. eigenvalues -- 1.54716 1.54804 1.56016 1.56862 1.57070 Alpha virt. eigenvalues -- 1.57442 1.57754 1.58304 1.58686 1.60428 Alpha virt. eigenvalues -- 1.60743 1.61665 1.62342 1.63064 1.63760 Alpha virt. eigenvalues -- 1.64128 1.65040 1.66649 1.67055 1.67961 Alpha virt. eigenvalues -- 1.68072 1.69077 1.70200 1.70886 1.71535 Alpha virt. eigenvalues -- 1.72965 1.73252 1.73940 1.75329 1.75765 Alpha virt. eigenvalues -- 1.77120 1.77652 1.78156 1.78731 1.79826 Alpha virt. eigenvalues -- 1.80871 1.81667 1.82775 1.83519 1.83991 Alpha virt. eigenvalues -- 1.85361 1.86725 1.87684 1.88015 1.88931 Alpha virt. eigenvalues -- 1.89563 1.91435 1.92596 1.93961 1.94493 Alpha virt. eigenvalues -- 1.94874 1.96537 1.97221 1.99547 2.00511 Alpha virt. eigenvalues -- 2.01894 2.03231 2.03744 2.04710 2.05797 Alpha virt. eigenvalues -- 2.06888 2.07839 2.08464 2.09838 2.10579 Alpha virt. eigenvalues -- 2.11717 2.12303 2.12901 2.13607 2.14540 Alpha virt. eigenvalues -- 2.15687 2.16357 2.18573 2.19428 2.20336 Alpha virt. eigenvalues -- 2.21268 2.22673 2.23543 2.25592 2.26453 Alpha virt. eigenvalues -- 2.27180 2.28238 2.30361 2.31841 2.33775 Alpha virt. eigenvalues -- 2.34709 2.35526 2.36985 2.37780 2.38714 Alpha virt. eigenvalues -- 2.40021 2.42458 2.43573 2.44623 2.45939 Alpha virt. eigenvalues -- 2.46656 2.48501 2.50386 2.50494 2.52523 Alpha virt. eigenvalues -- 2.55158 2.55953 2.57053 2.58363 2.59782 Alpha virt. eigenvalues -- 2.60354 2.62782 2.63995 2.66502 2.66998 Alpha virt. eigenvalues -- 2.68736 2.70321 2.72310 2.73810 2.75628 Alpha virt. eigenvalues -- 2.76503 2.78681 2.83281 2.85017 2.86199 Alpha virt. eigenvalues -- 2.87139 2.88795 2.90247 2.92049 2.93855 Alpha virt. eigenvalues -- 2.96481 2.97249 3.00305 3.01551 3.03053 Alpha virt. eigenvalues -- 3.04794 3.06624 3.07646 3.09637 3.12724 Alpha virt. eigenvalues -- 3.13373 3.17613 3.17713 3.18247 3.19840 Alpha virt. eigenvalues -- 3.21525 3.22418 3.23059 3.25075 3.26335 Alpha virt. eigenvalues -- 3.27909 3.30112 3.30437 3.32777 3.34214 Alpha virt. eigenvalues -- 3.37444 3.37701 3.38533 3.39323 3.41034 Alpha virt. eigenvalues -- 3.41945 3.43121 3.43538 3.44977 3.47369 Alpha virt. eigenvalues -- 3.47658 3.48319 3.51528 3.51911 3.52271 Alpha virt. eigenvalues -- 3.52952 3.54002 3.56362 3.58132 3.59947 Alpha virt. eigenvalues -- 3.60381 3.62389 3.63882 3.65550 3.66693 Alpha virt. eigenvalues -- 3.68225 3.69538 3.70702 3.71560 3.72024 Alpha virt. eigenvalues -- 3.72485 3.73843 3.76327 3.77332 3.78049 Alpha virt. eigenvalues -- 3.78683 3.79741 3.81667 3.83021 3.85065 Alpha virt. eigenvalues -- 3.86630 3.88993 3.90262 3.91083 3.92210 Alpha virt. eigenvalues -- 3.93148 3.94428 3.94929 3.97986 3.99028 Alpha virt. eigenvalues -- 4.00514 4.01034 4.02255 4.03101 4.04550 Alpha virt. eigenvalues -- 4.06414 4.07925 4.09025 4.10328 4.11256 Alpha virt. eigenvalues -- 4.12985 4.15890 4.16203 4.17777 4.18475 Alpha virt. eigenvalues -- 4.20641 4.21703 4.22414 4.25884 4.26282 Alpha virt. eigenvalues -- 4.27343 4.29275 4.30288 4.31482 4.33136 Alpha virt. eigenvalues -- 4.33847 4.35598 4.37175 4.38752 4.40669 Alpha virt. eigenvalues -- 4.43008 4.44203 4.45400 4.47648 4.48290 Alpha virt. eigenvalues -- 4.49718 4.50124 4.52554 4.54209 4.54569 Alpha virt. eigenvalues -- 4.55544 4.57849 4.59134 4.60238 4.61272 Alpha virt. eigenvalues -- 4.62740 4.66062 4.67663 4.67866 4.70064 Alpha virt. eigenvalues -- 4.72367 4.73677 4.73910 4.75290 4.77726 Alpha virt. eigenvalues -- 4.79517 4.81156 4.81549 4.85067 4.87293 Alpha virt. eigenvalues -- 4.88084 4.89191 4.91580 4.92993 4.93979 Alpha virt. eigenvalues -- 4.94945 4.98128 4.98704 4.99593 5.00848 Alpha virt. eigenvalues -- 5.03917 5.04777 5.05957 5.06672 5.08133 Alpha virt. eigenvalues -- 5.09533 5.11650 5.14508 5.16350 5.16879 Alpha virt. eigenvalues -- 5.17810 5.18965 5.19679 5.20498 5.24081 Alpha virt. eigenvalues -- 5.26057 5.27516 5.29062 5.31323 5.35025 Alpha virt. eigenvalues -- 5.35441 5.37244 5.39877 5.40117 5.42644 Alpha virt. eigenvalues -- 5.43051 5.45100 5.48792 5.51738 5.54165 Alpha virt. eigenvalues -- 5.58587 5.62066 5.64380 5.65165 5.70837 Alpha virt. eigenvalues -- 5.72897 5.75581 5.79572 5.84151 5.85921 Alpha virt. eigenvalues -- 5.88631 5.89347 5.92294 5.94102 5.95563 Alpha virt. eigenvalues -- 5.98404 6.02387 6.05001 6.07582 6.11937 Alpha virt. eigenvalues -- 6.16910 6.23658 6.24549 6.27895 6.31469 Alpha virt. eigenvalues -- 6.33340 6.45145 6.47900 6.49377 6.51479 Alpha virt. eigenvalues -- 6.53471 6.54430 6.55004 6.58983 6.60835 Alpha virt. eigenvalues -- 6.62604 6.64501 6.64755 6.66548 6.70725 Alpha virt. eigenvalues -- 6.72107 6.73420 6.75956 6.78478 6.86198 Alpha virt. eigenvalues -- 6.86499 6.89088 6.90787 6.93006 6.93455 Alpha virt. eigenvalues -- 6.96206 6.99780 7.03986 7.05112 7.06122 Alpha virt. eigenvalues -- 7.08501 7.11890 7.12208 7.13107 7.25059 Alpha virt. eigenvalues -- 7.26277 7.30051 7.38047 7.41489 7.41980 Alpha virt. eigenvalues -- 7.46439 7.50860 7.56882 7.58191 7.66139 Alpha virt. eigenvalues -- 7.86400 7.94683 7.96455 8.13102 8.37913 Alpha virt. eigenvalues -- 8.45427 14.20706 15.06969 15.34649 15.57616 Alpha virt. eigenvalues -- 16.81766 17.17547 18.00510 18.13843 19.02722 Beta occ. eigenvalues -- -19.35812 -19.33254 -19.32451 -19.30136 -10.38314 Beta occ. eigenvalues -- -10.37424 -10.31415 -10.31100 -10.29128 -1.25474 Beta occ. eigenvalues -- -1.22316 -1.04907 -0.97881 -0.89472 -0.86879 Beta occ. eigenvalues -- -0.80139 -0.73296 -0.70925 -0.62774 -0.61443 Beta occ. eigenvalues -- -0.58731 -0.56674 -0.55143 -0.53224 -0.51849 Beta occ. eigenvalues -- -0.51524 -0.50676 -0.49630 -0.48636 -0.46735 Beta occ. eigenvalues -- -0.45992 -0.44119 -0.42562 -0.41377 -0.36693 Beta occ. eigenvalues -- -0.34349 Beta virt. eigenvalues -- -0.06411 0.02556 0.03187 0.03874 0.04402 Beta virt. eigenvalues -- 0.05395 0.05443 0.05759 0.06291 0.06619 Beta virt. eigenvalues -- 0.07731 0.07828 0.08255 0.09655 0.10096 Beta virt. eigenvalues -- 0.10555 0.11219 0.11276 0.11947 0.12491 Beta virt. eigenvalues -- 0.12808 0.13235 0.13699 0.14325 0.14605 Beta virt. eigenvalues -- 0.15048 0.15383 0.16183 0.16498 0.16920 Beta virt. eigenvalues -- 0.17073 0.17847 0.19585 0.19771 0.20157 Beta virt. eigenvalues -- 0.20472 0.21147 0.21352 0.22070 0.22591 Beta virt. eigenvalues -- 0.22922 0.23575 0.23969 0.24561 0.24654 Beta virt. eigenvalues -- 0.25128 0.25923 0.26334 0.27098 0.27156 Beta virt. eigenvalues -- 0.27652 0.28420 0.28762 0.28821 0.29341 Beta virt. eigenvalues -- 0.29781 0.30065 0.31790 0.32136 0.32895 Beta virt. eigenvalues -- 0.33094 0.33667 0.33752 0.34224 0.34541 Beta virt. eigenvalues -- 0.34779 0.35905 0.36509 0.36759 0.37498 Beta virt. eigenvalues -- 0.37888 0.38577 0.38636 0.39202 0.39395 Beta virt. eigenvalues -- 0.39733 0.39777 0.40871 0.41003 0.41339 Beta virt. eigenvalues -- 0.41892 0.42709 0.43207 0.43500 0.43691 Beta virt. eigenvalues -- 0.44335 0.45044 0.45525 0.45838 0.46504 Beta virt. eigenvalues -- 0.47613 0.47921 0.48463 0.48654 0.49093 Beta virt. eigenvalues -- 0.49489 0.50285 0.51252 0.51823 0.52096 Beta virt. eigenvalues -- 0.52742 0.53416 0.54301 0.54501 0.54636 Beta virt. eigenvalues -- 0.55029 0.55395 0.56531 0.57222 0.57358 Beta virt. eigenvalues -- 0.57843 0.58460 0.59222 0.59642 0.59829 Beta virt. eigenvalues -- 0.60788 0.61843 0.62756 0.64021 0.64453 Beta virt. eigenvalues -- 0.65192 0.66248 0.66764 0.67156 0.67484 Beta virt. eigenvalues -- 0.68465 0.69426 0.70766 0.71108 0.71947 Beta virt. eigenvalues -- 0.73316 0.74162 0.75167 0.75505 0.76428 Beta virt. eigenvalues -- 0.76651 0.77748 0.78017 0.78365 0.78805 Beta virt. eigenvalues -- 0.79170 0.80169 0.80882 0.81402 0.82453 Beta virt. eigenvalues -- 0.82582 0.83401 0.84140 0.84545 0.84854 Beta virt. eigenvalues -- 0.85374 0.85896 0.86917 0.87892 0.88995 Beta virt. eigenvalues -- 0.89261 0.89444 0.90947 0.91460 0.91981 Beta virt. eigenvalues -- 0.92519 0.93325 0.94180 0.94600 0.95060 Beta virt. eigenvalues -- 0.96189 0.96565 0.97146 0.97768 0.97899 Beta virt. eigenvalues -- 0.98152 0.98720 0.99577 1.00574 1.00889 Beta virt. eigenvalues -- 1.01169 1.01511 1.02166 1.02735 1.02914 Beta virt. eigenvalues -- 1.03897 1.05326 1.06779 1.07559 1.08080 Beta virt. eigenvalues -- 1.08202 1.08412 1.08882 1.09940 1.10983 Beta virt. eigenvalues -- 1.11467 1.12167 1.12985 1.13462 1.14335 Beta virt. eigenvalues -- 1.14770 1.16221 1.16884 1.17839 1.18143 Beta virt. eigenvalues -- 1.18956 1.19994 1.20098 1.21003 1.21649 Beta virt. eigenvalues -- 1.22528 1.22790 1.23637 1.23777 1.24797 Beta virt. eigenvalues -- 1.25367 1.26527 1.27051 1.28109 1.28310 Beta virt. eigenvalues -- 1.29467 1.30566 1.31625 1.32259 1.33113 Beta virt. eigenvalues -- 1.33979 1.34573 1.35641 1.37041 1.37731 Beta virt. eigenvalues -- 1.37998 1.38457 1.39318 1.40303 1.41268 Beta virt. eigenvalues -- 1.41924 1.44065 1.44617 1.45692 1.46160 Beta virt. eigenvalues -- 1.47508 1.47754 1.48273 1.49036 1.49274 Beta virt. eigenvalues -- 1.50071 1.50450 1.52720 1.52778 1.53677 Beta virt. eigenvalues -- 1.54374 1.54829 1.54896 1.56146 1.57003 Beta virt. eigenvalues -- 1.57239 1.57517 1.58032 1.58481 1.58756 Beta virt. eigenvalues -- 1.60646 1.60864 1.61760 1.62549 1.63135 Beta virt. eigenvalues -- 1.63877 1.64205 1.65100 1.66770 1.67155 Beta virt. eigenvalues -- 1.68118 1.68180 1.69239 1.70365 1.71038 Beta virt. eigenvalues -- 1.71889 1.73050 1.73452 1.74012 1.75456 Beta virt. eigenvalues -- 1.75930 1.77268 1.77768 1.78342 1.78857 Beta virt. eigenvalues -- 1.80060 1.80987 1.81901 1.83035 1.83693 Beta virt. eigenvalues -- 1.84217 1.85572 1.86870 1.87817 1.88198 Beta virt. eigenvalues -- 1.89073 1.89750 1.91545 1.92718 1.94089 Beta virt. eigenvalues -- 1.94645 1.95075 1.96766 1.97342 1.99710 Beta virt. eigenvalues -- 2.00783 2.02017 2.03424 2.03879 2.05125 Beta virt. eigenvalues -- 2.05920 2.07160 2.07955 2.08568 2.09962 Beta virt. eigenvalues -- 2.10711 2.11827 2.12484 2.13082 2.13764 Beta virt. eigenvalues -- 2.14651 2.15964 2.16464 2.18733 2.19649 Beta virt. eigenvalues -- 2.20600 2.21516 2.22950 2.23677 2.25792 Beta virt. eigenvalues -- 2.26595 2.27317 2.28526 2.30543 2.32102 Beta virt. eigenvalues -- 2.34096 2.34919 2.35889 2.37184 2.38093 Beta virt. eigenvalues -- 2.39099 2.40192 2.42761 2.43849 2.44821 Beta virt. eigenvalues -- 2.46199 2.46999 2.48762 2.50546 2.50847 Beta virt. eigenvalues -- 2.52757 2.55444 2.56429 2.57476 2.58598 Beta virt. eigenvalues -- 2.60017 2.60685 2.63023 2.64361 2.66751 Beta virt. eigenvalues -- 2.67296 2.68955 2.70592 2.72679 2.74023 Beta virt. eigenvalues -- 2.75896 2.76876 2.78914 2.83532 2.85274 Beta virt. eigenvalues -- 2.86386 2.87387 2.89120 2.90669 2.92328 Beta virt. eigenvalues -- 2.94152 2.96733 2.97518 3.00799 3.01923 Beta virt. eigenvalues -- 3.03249 3.04975 3.06903 3.07872 3.10015 Beta virt. eigenvalues -- 3.12920 3.13647 3.17880 3.18120 3.18504 Beta virt. eigenvalues -- 3.20140 3.21712 3.22660 3.23292 3.25398 Beta virt. eigenvalues -- 3.26506 3.28080 3.30398 3.30782 3.33085 Beta virt. eigenvalues -- 3.34470 3.37772 3.38082 3.38836 3.39541 Beta virt. eigenvalues -- 3.41238 3.42116 3.43461 3.43749 3.45344 Beta virt. eigenvalues -- 3.47585 3.47866 3.48592 3.51697 3.52067 Beta virt. eigenvalues -- 3.52578 3.53103 3.54233 3.56589 3.58404 Beta virt. eigenvalues -- 3.60187 3.60607 3.62588 3.64129 3.65765 Beta virt. eigenvalues -- 3.66933 3.68448 3.69782 3.70941 3.71773 Beta virt. eigenvalues -- 3.72160 3.72665 3.74116 3.76520 3.77526 Beta virt. eigenvalues -- 3.78317 3.78919 3.80093 3.82027 3.83347 Beta virt. eigenvalues -- 3.85424 3.86787 3.89452 3.90794 3.91469 Beta virt. eigenvalues -- 3.92420 3.93556 3.94671 3.95271 3.98201 Beta virt. eigenvalues -- 3.99504 4.00783 4.01207 4.02494 4.03541 Beta virt. eigenvalues -- 4.04725 4.06801 4.08172 4.09321 4.10799 Beta virt. eigenvalues -- 4.11399 4.13250 4.16074 4.16536 4.17988 Beta virt. eigenvalues -- 4.18787 4.21054 4.21984 4.22652 4.26219 Beta virt. eigenvalues -- 4.26626 4.27578 4.29678 4.30456 4.31899 Beta virt. eigenvalues -- 4.33486 4.34207 4.35947 4.37425 4.39088 Beta virt. eigenvalues -- 4.40991 4.43097 4.44398 4.45603 4.47972 Beta virt. eigenvalues -- 4.48474 4.50129 4.50542 4.52779 4.54699 Beta virt. eigenvalues -- 4.54915 4.55774 4.58096 4.59281 4.60535 Beta virt. eigenvalues -- 4.61354 4.63094 4.66419 4.67893 4.68133 Beta virt. eigenvalues -- 4.70399 4.72464 4.73967 4.74197 4.75348 Beta virt. eigenvalues -- 4.78021 4.79759 4.81496 4.81693 4.85189 Beta virt. eigenvalues -- 4.87505 4.88374 4.89398 4.91783 4.93231 Beta virt. eigenvalues -- 4.94209 4.95049 4.98275 4.98804 4.99729 Beta virt. eigenvalues -- 5.01070 5.04019 5.04930 5.06114 5.06794 Beta virt. eigenvalues -- 5.08457 5.09694 5.11823 5.14647 5.16460 Beta virt. eigenvalues -- 5.16963 5.18046 5.19151 5.19848 5.20778 Beta virt. eigenvalues -- 5.24323 5.26186 5.27686 5.29327 5.31732 Beta virt. eigenvalues -- 5.35211 5.35632 5.37360 5.40029 5.40304 Beta virt. eigenvalues -- 5.42727 5.43150 5.45282 5.48936 5.51882 Beta virt. eigenvalues -- 5.54243 5.59133 5.62338 5.64594 5.65284 Beta virt. eigenvalues -- 5.70926 5.73356 5.75883 5.79793 5.84382 Beta virt. eigenvalues -- 5.86270 5.88939 5.89609 5.92455 5.94214 Beta virt. eigenvalues -- 5.95617 5.98579 6.02883 6.05355 6.07784 Beta virt. eigenvalues -- 6.12392 6.17552 6.24105 6.24970 6.28346 Beta virt. eigenvalues -- 6.32125 6.33969 6.45285 6.48320 6.49536 Beta virt. eigenvalues -- 6.52002 6.53746 6.54605 6.55197 6.59211 Beta virt. eigenvalues -- 6.61710 6.63388 6.65461 6.65962 6.66906 Beta virt. eigenvalues -- 6.71466 6.72516 6.74504 6.76503 6.79226 Beta virt. eigenvalues -- 6.86884 6.87285 6.89662 6.91266 6.93697 Beta virt. eigenvalues -- 6.94387 6.96902 7.00792 7.04664 7.05937 Beta virt. eigenvalues -- 7.07063 7.09829 7.12464 7.13353 7.14532 Beta virt. eigenvalues -- 7.26085 7.27523 7.30948 7.38466 7.42049 Beta virt. eigenvalues -- 7.42864 7.47451 7.52094 7.57397 7.58602 Beta virt. eigenvalues -- 7.67425 7.87206 7.96227 7.96937 8.13410 Beta virt. eigenvalues -- 8.38382 8.45705 14.21883 15.07584 15.34851 Beta virt. eigenvalues -- 15.57746 16.82185 17.17576 18.00594 18.14123 Beta virt. eigenvalues -- 19.03001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.731915 0.442163 0.438710 0.423864 -0.612229 -0.117895 2 H 0.442163 0.442005 -0.024560 -0.017613 -0.059685 0.003614 3 H 0.438710 -0.024560 0.387297 0.008980 -0.017630 -0.010828 4 H 0.423864 -0.017613 0.008980 0.371957 -0.067343 -0.015747 5 C -0.612229 -0.059685 -0.017630 -0.067343 6.788807 0.213216 6 H -0.117895 0.003614 -0.010828 -0.015747 0.213216 0.496802 7 C -0.117577 -0.047343 -0.033996 0.015839 -0.293991 -0.058333 8 H -0.031464 -0.006238 -0.006861 0.004017 -0.183950 -0.041270 9 C -0.069215 -0.004545 0.005982 0.001042 0.032821 0.010139 10 H -0.004170 -0.000698 0.000815 0.000142 -0.075875 -0.001002 11 H -0.017821 -0.004652 0.001264 -0.000764 0.041217 0.000702 12 C 0.015712 0.005282 -0.001139 -0.000265 -0.017257 0.003267 13 H 0.002159 0.000581 -0.000179 0.000048 0.002007 0.000091 14 H 0.000324 0.000370 -0.000110 -0.000046 0.000232 0.000658 15 H 0.001281 0.000153 0.000001 0.000098 0.003966 -0.000148 16 O 0.051568 0.000844 -0.004495 0.016861 -0.400343 -0.044620 17 O -0.009581 -0.004627 0.002555 -0.004598 -0.076560 0.057711 18 H 0.026942 0.002027 0.000065 0.000363 0.024567 -0.005865 19 O -0.015004 0.000337 0.004598 -0.003101 0.018026 0.028973 20 O 0.012865 -0.000177 -0.002069 0.002571 -0.083880 0.064467 7 8 9 10 11 12 1 C -0.117577 -0.031464 -0.069215 -0.004170 -0.017821 0.015712 2 H -0.047343 -0.006238 -0.004545 -0.000698 -0.004652 0.005282 3 H -0.033996 -0.006861 0.005982 0.000815 0.001264 -0.001139 4 H 0.015839 0.004017 0.001042 0.000142 -0.000764 -0.000265 5 C -0.293991 -0.183950 0.032821 -0.075875 0.041217 -0.017257 6 H -0.058333 -0.041270 0.010139 -0.001002 0.000702 0.003267 7 C 6.208792 0.247340 -0.249837 -0.074166 0.003021 0.062071 8 H 0.247340 0.694709 -0.035989 0.017991 -0.006661 -0.033356 9 C -0.249837 -0.035989 5.874530 0.444324 0.386795 -0.027987 10 H -0.074166 0.017991 0.444324 0.529171 -0.039648 -0.048762 11 H 0.003021 -0.006661 0.386795 -0.039648 0.407567 -0.023549 12 C 0.062071 -0.033356 -0.027987 -0.048762 -0.023549 5.880842 13 H -0.019053 -0.007316 0.026877 0.000427 -0.001499 0.382183 14 H 0.014957 -0.009016 -0.053674 -0.010179 -0.003148 0.442213 15 H -0.024527 -0.003242 0.028165 -0.007136 0.001639 0.369186 16 O 0.034347 0.027434 0.090374 0.020171 0.005367 -0.005565 17 O -0.026121 -0.003237 -0.020818 0.001532 -0.001726 -0.002587 18 H -0.032663 -0.005348 -0.008174 -0.018462 -0.003773 0.003290 19 O -0.124760 -0.088147 0.067629 0.006721 -0.002990 0.008491 20 O -0.049775 -0.019419 -0.015832 -0.003952 -0.000358 -0.004493 13 14 15 16 17 18 1 C 0.002159 0.000324 0.001281 0.051568 -0.009581 0.026942 2 H 0.000581 0.000370 0.000153 0.000844 -0.004627 0.002027 3 H -0.000179 -0.000110 0.000001 -0.004495 0.002555 0.000065 4 H 0.000048 -0.000046 0.000098 0.016861 -0.004598 0.000363 5 C 0.002007 0.000232 0.003966 -0.400343 -0.076560 0.024567 6 H 0.000091 0.000658 -0.000148 -0.044620 0.057711 -0.005865 7 C -0.019053 0.014957 -0.024527 0.034347 -0.026121 -0.032663 8 H -0.007316 -0.009016 -0.003242 0.027434 -0.003237 -0.005348 9 C 0.026877 -0.053674 0.028165 0.090374 -0.020818 -0.008174 10 H 0.000427 -0.010179 -0.007136 0.020171 0.001532 -0.018462 11 H -0.001499 -0.003148 0.001639 0.005367 -0.001726 -0.003773 12 C 0.382183 0.442213 0.369186 -0.005565 -0.002587 0.003290 13 H 0.360300 -0.002997 0.008414 -0.000106 -0.000227 0.000468 14 H -0.002997 0.386481 -0.012538 -0.001286 -0.000244 0.000601 15 H 0.008414 -0.012538 0.349168 0.000260 -0.000077 0.000789 16 O -0.000106 -0.001286 0.000260 8.900863 -0.236899 0.018443 17 O -0.000227 -0.000244 -0.000077 -0.236899 8.745509 0.086641 18 H 0.000468 0.000601 0.000789 0.018443 0.086641 0.566753 19 O -0.006923 0.000622 0.001797 0.025147 -0.031147 -0.000319 20 O 0.000800 -0.000491 -0.000710 0.010407 0.001378 0.007478 19 20 1 C -0.015004 0.012865 2 H 0.000337 -0.000177 3 H 0.004598 -0.002069 4 H -0.003101 0.002571 5 C 0.018026 -0.083880 6 H 0.028973 0.064467 7 C -0.124760 -0.049775 8 H -0.088147 -0.019419 9 C 0.067629 -0.015832 10 H 0.006721 -0.003952 11 H -0.002990 -0.000358 12 C 0.008491 -0.004493 13 H -0.006923 0.000800 14 H 0.000622 -0.000491 15 H 0.001797 -0.000710 16 O 0.025147 0.010407 17 O -0.031147 0.001378 18 H -0.000319 0.007478 19 O 8.785040 -0.170445 20 O -0.170445 8.785147 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022995 0.002873 -0.002371 0.010095 -0.112262 0.001905 2 H 0.002873 0.008515 0.002521 -0.000311 0.000978 -0.000781 3 H -0.002371 0.002521 -0.000568 -0.000310 -0.000621 -0.000222 4 H 0.010095 -0.000311 -0.000310 0.007245 -0.018740 0.001305 5 C -0.112262 0.000978 -0.000621 -0.018740 0.800072 0.008279 6 H 0.001905 -0.000781 -0.000222 0.001305 0.008279 -0.068526 7 C 0.015194 0.000446 0.000283 0.000455 0.018404 0.016621 8 H 0.009006 0.000620 -0.000018 0.000149 -0.009615 -0.000958 9 C -0.006357 0.000443 -0.000480 -0.000290 0.000930 -0.003917 10 H -0.002020 0.000373 -0.000060 -0.000220 0.007088 -0.001129 11 H -0.004157 -0.000345 0.000374 -0.000303 -0.000988 -0.000732 12 C 0.000820 -0.000078 0.000046 0.000068 -0.003198 -0.000279 13 H -0.000050 -0.000033 -0.000011 0.000011 0.000167 -0.000029 14 H 0.000293 0.000010 -0.000012 0.000019 -0.000610 0.000016 15 H 0.000339 0.000026 -0.000032 0.000018 -0.000629 0.000211 16 O 0.018086 0.001474 0.000297 0.003057 -0.102850 0.001634 17 O 0.002827 0.000321 -0.000213 0.000177 -0.002475 0.000354 18 H 0.002511 0.000124 -0.000100 0.000202 -0.005715 0.001358 19 O -0.002709 0.000105 -0.000167 -0.000197 0.004297 -0.001619 20 O 0.018443 0.000533 0.000546 0.001478 -0.110871 -0.038291 7 8 9 10 11 12 1 C 0.015194 0.009006 -0.006357 -0.002020 -0.004157 0.000820 2 H 0.000446 0.000620 0.000443 0.000373 -0.000345 -0.000078 3 H 0.000283 -0.000018 -0.000480 -0.000060 0.000374 0.000046 4 H 0.000455 0.000149 -0.000290 -0.000220 -0.000303 0.000068 5 C 0.018404 -0.009615 0.000930 0.007088 -0.000988 -0.003198 6 H 0.016621 -0.000958 -0.003917 -0.001129 -0.000732 -0.000279 7 C 0.009003 -0.002338 0.013672 0.012700 0.002125 -0.001614 8 H -0.002338 0.004479 -0.006702 -0.000947 -0.002889 0.000909 9 C 0.013672 -0.006702 0.011901 -0.008936 -0.004630 0.002372 10 H 0.012700 -0.000947 -0.008936 -0.007899 0.002606 0.000505 11 H 0.002125 -0.002889 -0.004630 0.002606 0.013625 -0.002796 12 C -0.001614 0.000909 0.002372 0.000505 -0.002796 0.008401 13 H 0.000117 0.000175 -0.000643 -0.000407 0.000219 -0.000051 14 H -0.002462 0.000061 0.002324 0.000034 -0.002122 0.001572 15 H -0.004342 0.000750 0.002520 0.000198 -0.001237 -0.001607 16 O -0.003011 0.000583 0.000940 -0.000387 0.003979 0.000283 17 O -0.000203 0.000841 0.000614 -0.001690 -0.001601 0.000475 18 H -0.002382 0.000531 0.001052 -0.000335 -0.000928 0.000254 19 O 0.002679 -0.003684 -0.002154 -0.001163 -0.000698 0.000474 20 O -0.011276 0.011981 0.002782 0.000265 -0.000885 -0.000223 13 14 15 16 17 18 1 C -0.000050 0.000293 0.000339 0.018086 0.002827 0.002511 2 H -0.000033 0.000010 0.000026 0.001474 0.000321 0.000124 3 H -0.000011 -0.000012 -0.000032 0.000297 -0.000213 -0.000100 4 H 0.000011 0.000019 0.000018 0.003057 0.000177 0.000202 5 C 0.000167 -0.000610 -0.000629 -0.102850 -0.002475 -0.005715 6 H -0.000029 0.000016 0.000211 0.001634 0.000354 0.001358 7 C 0.000117 -0.002462 -0.004342 -0.003011 -0.000203 -0.002382 8 H 0.000175 0.000061 0.000750 0.000583 0.000841 0.000531 9 C -0.000643 0.002324 0.002520 0.000940 0.000614 0.001052 10 H -0.000407 0.000034 0.000198 -0.000387 -0.001690 -0.000335 11 H 0.000219 -0.002122 -0.001237 0.003979 -0.001601 -0.000928 12 C -0.000051 0.001572 -0.001607 0.000283 0.000475 0.000254 13 H 0.000509 -0.000219 0.000325 0.000006 0.000005 0.000028 14 H -0.000219 0.001551 -0.000157 -0.000107 0.000146 0.000066 15 H 0.000325 -0.000157 0.001387 -0.000146 0.000217 0.000160 16 O 0.000006 -0.000107 -0.000146 0.229554 -0.014413 -0.003125 17 O 0.000005 0.000146 0.000217 -0.014413 0.032040 0.003994 18 H 0.000028 0.000066 0.000160 -0.003125 0.003994 -0.000877 19 O -0.000074 0.000404 0.001996 0.000410 -0.001794 -0.000446 20 O -0.000015 -0.000036 -0.000112 0.010078 0.000895 0.003046 19 20 1 C -0.002709 0.018443 2 H 0.000105 0.000533 3 H -0.000167 0.000546 4 H -0.000197 0.001478 5 C 0.004297 -0.110871 6 H -0.001619 -0.038291 7 C 0.002679 -0.011276 8 H -0.003684 0.011981 9 C -0.002154 0.002782 10 H -0.001163 0.000265 11 H -0.000698 -0.000885 12 C 0.000474 -0.000223 13 H -0.000074 -0.000015 14 H 0.000404 -0.000036 15 H 0.001996 -0.000112 16 O 0.000410 0.010078 17 O -0.001794 0.000895 18 H -0.000446 0.003046 19 O 0.027004 -0.018946 20 O -0.018946 0.501037 Mulliken charges and spin densities: 1 2 1 C -1.152548 -0.024537 2 H 0.272762 0.017813 3 H 0.251601 -0.001118 4 H 0.263695 0.003909 5 C 0.763884 0.471640 6 H 0.416069 -0.084799 7 C 0.565776 0.064073 8 H 0.490024 0.002934 9 C -0.482608 0.005442 10 H 0.262758 -0.001424 11 H 0.259017 -0.001385 12 C -1.007579 0.006335 13 H 0.253945 0.000031 14 H 0.247274 0.000771 15 H 0.283460 -0.000115 16 O -0.508769 0.146344 17 O -0.476877 0.020516 18 H 0.336175 -0.000581 19 O -0.504544 0.003718 20 O -0.533514 0.370431 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.364490 -0.003932 5 C 0.763884 0.471640 7 C 1.055800 0.067007 9 C 0.039167 0.002633 12 C -0.222900 0.007021 16 O -0.508769 0.146344 17 O -0.140702 0.019936 19 O -0.504544 0.003718 20 O -0.117445 0.285632 APT charges: 1 1 C -2.473561 2 H 0.560880 3 H 0.609989 4 H 0.788900 5 C 0.560503 6 H 0.635725 7 C -0.221942 8 H 0.779453 9 C -0.683241 10 H 0.444794 11 H 0.561773 12 C -2.369910 13 H 0.650033 14 H 0.920794 15 H 0.502196 16 O -0.244080 17 O -0.693219 18 H 0.477432 19 O -0.191874 20 O -0.614644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.513793 5 C 0.560503 7 C 0.557511 9 C 0.323325 12 C -0.296887 16 O -0.244080 17 O -0.215787 19 O -0.191874 20 O 0.021082 Electronic spatial extent (au): = 1284.3453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1508 Y= 3.6094 Z= -0.9737 Tot= 3.9115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3242 YY= -56.5965 ZZ= -59.0890 XY= -1.5721 XZ= 4.2436 YZ= -4.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0124 YY= -0.2599 ZZ= -2.7525 XY= -1.5721 XZ= 4.2436 YZ= -4.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5643 YYY= -0.6867 ZZZ= -1.7127 XYY= -2.9107 XXY= 2.2975 XXZ= -4.0668 XZZ= 3.3314 YZZ= 3.0979 YYZ= 7.0255 XYZ= 0.8615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.7942 YYYY= -436.4344 ZZZZ= -356.0394 XXXY= -5.5359 XXXZ= 6.6828 YYYX= -7.2959 YYYZ= -9.1266 ZZZX= -1.4756 ZZZY= -2.5146 XXYY= -213.0749 XXZZ= -201.6590 YYZZ= -135.8151 XXYZ= 2.8423 YYXZ= -0.4702 ZZXY= -2.7246 N-N= 5.141730353167D+02 E-N=-2.194480723953D+03 KE= 4.946196809000D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.006 -4.774 103.016 -0.099 3.621 98.012 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00842 -9.46614 -3.37775 -3.15756 2 H(1) 0.01293 57.79755 20.62360 19.27919 3 H(1) 0.00182 8.11312 2.89496 2.70625 4 H(1) 0.00355 15.84829 5.65506 5.28642 5 C(13) 0.05088 57.19447 20.40841 19.07802 6 H(1) -0.01087 -48.58757 -17.33725 -16.20707 7 C(13) -0.01218 -13.69562 -4.88694 -4.56837 8 H(1) 0.00027 1.19871 0.42773 0.39985 9 C(13) 0.00260 2.92264 1.04287 0.97489 10 H(1) -0.00020 -0.91264 -0.32565 -0.30443 11 H(1) 0.00039 1.73959 0.62073 0.58026 12 C(13) 0.00269 3.02652 1.07994 1.00954 13 H(1) 0.00003 0.14650 0.05228 0.04887 14 H(1) 0.00045 2.03218 0.72513 0.67786 15 H(1) -0.00008 -0.36900 -0.13167 -0.12308 16 O(17) 0.02428 -14.71699 -5.25139 -4.90906 17 O(17) 0.00807 -4.89276 -1.74586 -1.63205 18 H(1) -0.00066 -2.94009 -1.04910 -0.98071 19 O(17) 0.04313 -26.14640 -9.32969 -8.72150 20 O(17) 0.04149 -25.15317 -8.97528 -8.39019 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007807 0.015437 -0.007630 2 Atom -0.004661 0.008993 -0.004331 3 Atom -0.005648 0.003055 0.002593 4 Atom 0.002664 0.001864 -0.004528 5 Atom -0.052206 0.177727 -0.125521 6 Atom -0.061552 0.103477 -0.041925 7 Atom 0.050290 -0.004598 -0.045691 8 Atom 0.002832 -0.003601 0.000769 9 Atom 0.010562 -0.009407 -0.001155 10 Atom 0.003484 -0.004427 0.000943 11 Atom 0.002372 0.001043 -0.003415 12 Atom 0.009921 -0.004530 -0.005391 13 Atom 0.002729 -0.001524 -0.001205 14 Atom 0.001790 -0.000950 -0.000841 15 Atom 0.003214 -0.001137 -0.002077 16 Atom 0.203768 -0.163484 -0.040284 17 Atom 0.031491 0.072397 -0.103887 18 Atom -0.008677 0.002545 0.006133 19 Atom 0.050418 -0.076016 0.025597 20 Atom 0.269628 0.166499 -0.436127 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003048 0.001761 -0.000169 2 Atom -0.000872 0.000735 -0.000987 3 Atom -0.002139 0.002283 -0.008828 4 Atom -0.009140 0.002132 -0.001916 5 Atom 0.336921 0.206278 0.280578 6 Atom -0.047209 -0.015462 0.092994 7 Atom -0.060453 -0.014356 0.015922 8 Atom 0.003395 -0.008309 -0.002759 9 Atom 0.004283 0.013558 0.002960 10 Atom 0.000799 0.004459 0.000685 11 Atom 0.004889 0.002125 0.002683 12 Atom -0.002183 0.000810 0.000229 13 Atom 0.001333 -0.000985 -0.000149 14 Atom 0.000787 0.001041 0.000749 15 Atom -0.000279 0.001128 0.000301 16 Atom 0.380765 0.498515 0.308154 17 Atom 0.154548 -0.048480 0.009889 18 Atom -0.006808 -0.001080 -0.000164 19 Atom -0.007440 -0.173935 -0.014792 20 Atom -1.040771 -0.655031 0.638699 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0097 -1.297 -0.463 -0.433 0.7569 0.0875 -0.6476 1 C(13) Bbb -0.0062 -0.828 -0.295 -0.276 0.6406 0.0963 0.7618 Bcc 0.0158 2.125 0.758 0.709 -0.1291 0.9915 -0.0168 Baa -0.0052 -2.801 -0.999 -0.934 0.7833 0.0049 -0.6216 2 H(1) Bbb -0.0039 -2.069 -0.738 -0.690 0.6180 0.1016 0.7796 Bcc 0.0091 4.870 1.738 1.624 -0.0670 0.9948 -0.0766 Baa -0.0063 -3.346 -1.194 -1.116 0.8694 -0.2196 -0.4426 3 H(1) Bbb -0.0059 -3.165 -1.129 -1.056 0.4630 0.6747 0.5747 Bcc 0.0122 6.510 2.323 2.172 -0.1724 0.7046 -0.6883 Baa -0.0069 -3.676 -1.312 -1.226 0.6960 0.7165 -0.0470 4 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 -0.0911 0.1530 0.9840 Bcc 0.0119 6.356 2.268 2.120 0.7122 -0.6806 0.1717 Baa -0.2985 -40.053 -14.292 -13.360 -0.6993 0.0759 0.7108 5 C(13) Bbb -0.2901 -38.927 -13.890 -12.985 -0.4854 0.6795 -0.5501 Bcc 0.5886 78.980 28.182 26.345 0.5248 0.7297 0.4383 Baa -0.0898 -47.918 -17.098 -15.984 -0.3502 -0.4742 0.8078 6 H(1) Bbb -0.0700 -37.326 -13.319 -12.450 0.9111 0.0276 0.4112 Bcc 0.1598 85.244 30.417 28.434 -0.2172 0.8800 0.4224 Baa -0.0523 -7.019 -2.505 -2.341 -0.1871 -0.5160 0.8359 7 C(13) Bbb -0.0400 -5.372 -1.917 -1.792 0.5286 0.6643 0.5284 Bcc 0.0923 12.392 4.422 4.133 0.8280 -0.5407 -0.1485 Baa -0.0066 -3.516 -1.255 -1.173 0.6777 -0.0970 0.7289 8 H(1) Bbb -0.0049 -2.590 -0.924 -0.864 -0.1419 0.9554 0.2591 Bcc 0.0114 6.106 2.179 2.037 0.7215 0.2791 -0.6337 Baa -0.0104 -1.391 -0.496 -0.464 0.0702 0.9150 -0.3974 9 C(13) Bbb -0.0100 -1.344 -0.480 -0.448 -0.5640 0.3649 0.7408 Bcc 0.0204 2.735 0.976 0.912 0.8228 0.1721 0.5416 Baa -0.0045 -2.415 -0.862 -0.806 -0.0548 0.9953 -0.0799 10 H(1) Bbb -0.0024 -1.291 -0.461 -0.431 -0.6050 0.0306 0.7956 Bcc 0.0069 3.707 1.323 1.236 0.7943 0.0920 0.6005 Baa -0.0047 -2.498 -0.891 -0.833 0.0511 -0.4592 0.8869 11 H(1) Bbb -0.0030 -1.592 -0.568 -0.531 0.7029 -0.6143 -0.3586 Bcc 0.0077 4.090 1.460 1.364 0.7095 0.6417 0.2914 Baa -0.0056 -0.750 -0.268 -0.250 -0.1053 -0.4126 0.9048 12 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 0.1109 0.8993 0.4230 Bcc 0.0103 1.380 0.492 0.460 0.9882 -0.1449 0.0490 Baa -0.0019 -1.034 -0.369 -0.345 -0.3121 0.9213 -0.2317 13 H(1) Bbb -0.0014 -0.741 -0.265 -0.247 0.1350 0.2845 0.9491 Bcc 0.0033 1.775 0.634 0.592 0.9404 0.2649 -0.2132 Baa -0.0017 -0.882 -0.315 -0.294 -0.0567 -0.6971 0.7147 14 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 -0.4454 0.6584 0.6068 Bcc 0.0024 1.305 0.466 0.435 0.8935 0.2839 0.3478 Baa -0.0024 -1.283 -0.458 -0.428 -0.2024 -0.2682 0.9419 15 H(1) Bbb -0.0010 -0.560 -0.200 -0.187 -0.0090 0.9623 0.2720 Bcc 0.0035 1.843 0.658 0.615 0.9793 -0.0466 0.1972 Baa -0.4330 31.331 11.180 10.451 -0.5278 -0.1986 0.8258 16 O(17) Bbb -0.4022 29.103 10.385 9.708 -0.4741 0.8756 -0.0925 Bcc 0.8352 -60.434 -21.564 -20.159 0.7047 0.4403 0.5563 Baa -0.1478 10.691 3.815 3.566 0.5585 -0.4241 0.7129 17 O(17) Bbb -0.0620 4.489 1.602 1.497 -0.4956 0.5185 0.6968 Bcc 0.2098 -15.180 -5.417 -5.064 0.6652 0.7425 -0.0794 Baa -0.0119 -6.375 -2.275 -2.127 0.9034 0.4250 0.0578 18 H(1) Bbb 0.0056 2.984 1.065 0.995 -0.3535 0.8140 -0.4609 Bcc 0.0064 3.391 1.210 1.131 -0.2429 0.3959 0.8856 Baa -0.1403 10.152 3.623 3.386 0.6592 0.2402 0.7126 19 O(17) Bbb -0.0722 5.221 1.863 1.742 -0.1753 0.9706 -0.1651 Bcc 0.2125 -15.373 -5.486 -5.128 0.7312 0.0161 -0.6819 Baa -0.8414 60.884 21.725 20.309 -0.0978 -0.6028 0.7919 20 O(17) Bbb -0.8181 59.194 21.122 19.745 0.7425 0.4856 0.4614 Bcc 1.6595 -120.078 -42.847 -40.054 0.6627 -0.6331 -0.4001 --------------------------------------------------------------------------------- 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 0.000310366 -0.000848848 -0.000516442 2 1 -0.000761075 -0.004112850 -0.001084284 3 1 -0.000371808 -0.000487273 0.003928464 4 1 0.004018483 -0.000549500 -0.000295739 5 6 0.001388418 0.004053854 0.010792936 6 1 0.006669931 -0.009229497 -0.003830530 7 6 -0.001299195 -0.008818465 -0.000403205 8 1 -0.000590882 -0.000591207 0.002759906 9 6 -0.000847411 0.000234551 -0.000775672 10 1 0.000373073 0.000662789 -0.003432823 11 1 0.000311410 -0.003937412 -0.000328353 12 6 -0.000946377 0.000231868 -0.000009943 13 1 -0.001436573 -0.001317151 0.003550918 14 1 -0.002923451 -0.001748462 -0.002656245 15 1 -0.001162703 0.003770507 0.000019970 16 8 0.006227480 -0.012020015 -0.003453198 17 8 0.003127285 0.009087035 -0.014712176 18 1 -0.006133977 0.005613359 0.005881037 19 8 -0.011827957 0.005052496 -0.008561272 20 8 0.005874965 0.014954222 0.013126650 ------------------------------------------------------------------- Cartesian Forces: Max 0.014954222 RMS 0.005442340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017306120 RMS 0.003808694 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 --- -0.07499 0.00120 0.00198 0.00244 0.00444 Eigenvalues --- 0.00671 0.01378 0.02461 0.02899 0.03224 Eigenvalues --- 0.03526 0.03786 0.04319 0.04373 0.04500 Eigenvalues --- 0.04542 0.05056 0.05477 0.06167 0.07029 Eigenvalues --- 0.07364 0.09658 0.10263 0.11812 0.12115 Eigenvalues --- 0.12174 0.12907 0.13757 0.14129 0.14783 Eigenvalues --- 0.15975 0.17433 0.18776 0.19969 0.20320 Eigenvalues --- 0.23119 0.24345 0.27308 0.27998 0.29189 Eigenvalues --- 0.29809 0.31419 0.32366 0.32455 0.32632 Eigenvalues --- 0.32802 0.33043 0.33405 0.33446 0.33740 Eigenvalues --- 0.33871 0.35355 0.41131 0.54707 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73737 0.60088 0.12115 -0.11213 0.10032 A13 R6 A35 D5 D20 1 0.08189 -0.06803 0.06330 -0.05744 -0.05518 RFO step: Lambda0=7.680336553D-04 Lambda=-4.66886276D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02775117 RMS(Int)= 0.00017412 Iteration 2 RMS(Cart)= 0.00019241 RMS(Int)= 0.00004031 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07676 -0.00415 0.00000 -0.01214 -0.01214 2.06462 R2 2.06851 -0.00394 0.00000 -0.01188 -0.01188 2.05663 R3 2.06741 -0.00402 0.00000 -0.01169 -0.01169 2.05572 R4 2.85014 -0.00704 0.00000 -0.01820 -0.01820 2.83194 R5 2.56036 -0.00118 0.00000 -0.08161 -0.08160 2.47876 R6 2.94217 -0.00873 0.00000 -0.01086 -0.01077 2.93141 R7 2.59603 -0.01286 0.00000 -0.02301 -0.02301 2.57302 R8 2.39980 -0.01182 0.00000 0.04735 0.04730 2.44710 R9 2.07560 -0.00287 0.00000 -0.00723 -0.00723 2.06837 R10 2.88196 -0.00750 0.00000 -0.02218 -0.02218 2.85978 R11 2.72389 -0.01004 0.00000 -0.03926 -0.03928 2.68461 R12 2.07005 -0.00345 0.00000 -0.00962 -0.00962 2.06044 R13 2.07552 -0.00395 0.00000 -0.01170 -0.01170 2.06381 R14 2.90151 -0.00655 0.00000 -0.02095 -0.02095 2.88056 R15 2.07294 -0.00402 0.00000 -0.01154 -0.01154 2.06141 R16 2.07045 -0.00431 0.00000 -0.01260 -0.01260 2.05785 R17 2.06853 -0.00391 0.00000 -0.01091 -0.01091 2.05762 R18 2.74809 -0.01731 0.00000 -0.06701 -0.06701 2.68108 R19 1.86965 -0.01009 0.00000 -0.02630 -0.02630 1.84335 R20 2.71545 -0.01485 0.00000 -0.07622 -0.07627 2.63917 A1 1.88930 0.00082 0.00000 0.00323 0.00322 1.89251 A2 1.88579 0.00099 0.00000 0.00439 0.00438 1.89017 A3 1.94716 -0.00155 0.00000 -0.00995 -0.00996 1.93720 A4 1.89793 0.00057 0.00000 0.00368 0.00369 1.90161 A5 1.91285 -0.00032 0.00000 -0.00039 -0.00039 1.91246 A6 1.92964 -0.00043 0.00000 -0.00053 -0.00054 1.92910 A7 2.00739 0.00099 0.00000 0.00032 0.00029 2.00767 A8 2.06878 0.00067 0.00000 -0.01760 -0.01768 2.05110 A9 1.89313 0.00004 0.00000 0.00294 0.00288 1.89601 A10 1.51135 -0.00206 0.00000 0.00407 0.00415 1.51549 A11 1.91878 0.00024 0.00000 0.01224 0.01217 1.93095 A12 2.03704 -0.00012 0.00000 0.00078 0.00071 2.03775 A13 2.34647 -0.00209 0.00000 -0.01675 -0.01674 2.32973 A14 1.86180 0.00072 0.00000 -0.00437 -0.00439 1.85741 A15 2.04666 -0.00250 0.00000 -0.01403 -0.01412 2.03254 A16 1.79355 0.00079 0.00000 0.00035 0.00048 1.79403 A17 1.94128 0.00078 0.00000 0.00151 0.00139 1.94267 A18 1.89146 -0.00025 0.00000 0.00762 0.00755 1.89902 A19 1.91888 0.00054 0.00000 0.01010 0.01007 1.92895 A20 1.91392 0.00005 0.00000 -0.00269 -0.00269 1.91123 A21 1.86915 0.00029 0.00000 -0.00039 -0.00039 1.86876 A22 1.97000 -0.00144 0.00000 -0.00401 -0.00401 1.96599 A23 1.85935 -0.00006 0.00000 0.00092 0.00091 1.86027 A24 1.93014 0.00069 0.00000 0.00255 0.00254 1.93268 A25 1.91706 0.00053 0.00000 0.00383 0.00382 1.92088 A26 1.94223 -0.00056 0.00000 -0.00361 -0.00361 1.93862 A27 1.92576 -0.00021 0.00000 0.00371 0.00372 1.92948 A28 1.94195 -0.00053 0.00000 -0.00326 -0.00327 1.93868 A29 1.88234 0.00047 0.00000 0.00211 0.00212 1.88445 A30 1.88290 0.00047 0.00000 0.00038 0.00037 1.88326 A31 1.88649 0.00043 0.00000 0.00086 0.00087 1.88736 A32 2.00196 -0.00684 0.00000 -0.00613 -0.00613 1.99584 A33 1.82397 -0.00239 0.00000 0.01188 0.01188 1.83586 A34 1.81227 0.00032 0.00000 0.00476 0.00464 1.81691 A35 1.61536 0.00267 0.00000 0.00511 0.00497 1.62033 D1 -2.90229 0.00094 0.00000 0.01387 0.01383 -2.88846 D2 -1.15145 -0.00067 0.00000 0.00917 0.00919 -1.14226 D3 1.22465 -0.00011 0.00000 -0.00472 -0.00470 1.21995 D4 -0.81006 0.00077 0.00000 0.01131 0.01127 -0.79878 D5 0.94078 -0.00084 0.00000 0.00661 0.00663 0.94741 D6 -2.96630 -0.00028 0.00000 -0.00728 -0.00726 -2.97355 D7 1.28185 0.00101 0.00000 0.01529 0.01525 1.29710 D8 3.03269 -0.00061 0.00000 0.01059 0.01061 3.04329 D9 -0.87439 -0.00004 0.00000 -0.00330 -0.00328 -0.87767 D10 2.34030 -0.00023 0.00000 -0.02510 -0.02508 2.31522 D11 0.24560 -0.00015 0.00000 -0.00748 -0.00740 0.23820 D12 -1.80032 0.00073 0.00000 -0.01131 -0.01130 -1.81162 D13 -0.62637 0.00051 0.00000 0.00914 0.00914 -0.61723 D14 1.56261 0.00032 0.00000 -0.00282 -0.00279 1.55982 D15 -2.61438 0.00017 0.00000 0.00218 0.00222 -2.61216 D16 1.41097 0.00059 0.00000 0.00822 0.00822 1.41919 D17 -2.68323 0.00041 0.00000 -0.00374 -0.00371 -2.68694 D18 -0.57704 0.00025 0.00000 0.00126 0.00130 -0.57574 D19 -2.94121 -0.00021 0.00000 0.02421 0.02419 -2.91702 D20 -0.75223 -0.00040 0.00000 0.01225 0.01226 -0.73997 D21 1.35396 -0.00055 0.00000 0.01725 0.01727 1.37123 D22 3.02107 0.00126 0.00000 0.01755 0.01762 3.03869 D23 0.81253 -0.00018 0.00000 0.00671 0.00672 0.81925 D24 -0.87030 0.00220 0.00000 -0.00519 -0.00527 -0.87557 D25 0.21464 0.00039 0.00000 0.00839 0.00842 0.22306 D26 0.99838 0.00014 0.00000 0.01030 0.01030 1.00868 D27 -1.01250 0.00003 0.00000 0.01079 0.01080 -1.00170 D28 -3.12443 0.00005 0.00000 0.00875 0.00876 -3.11568 D29 -3.13589 -0.00019 0.00000 -0.00564 -0.00564 -3.14153 D30 1.13642 -0.00030 0.00000 -0.00515 -0.00515 1.13127 D31 -0.97551 -0.00028 0.00000 -0.00719 -0.00719 -0.98270 D32 -1.04073 0.00036 0.00000 0.01152 0.01152 -1.02921 D33 -3.05161 0.00025 0.00000 0.01201 0.01202 -3.03960 D34 1.11964 0.00027 0.00000 0.00997 0.00997 1.12961 D35 0.80819 0.00096 0.00000 0.00497 0.00504 0.81323 D36 -1.15805 -0.00011 0.00000 0.00678 0.00684 -1.15121 D37 3.00001 -0.00125 0.00000 -0.00611 -0.00610 2.99391 D38 1.01332 0.00001 0.00000 -0.00081 -0.00081 1.01251 D39 3.10219 0.00009 0.00000 0.00195 0.00195 3.10414 D40 -1.08710 0.00015 0.00000 0.00337 0.00336 -1.08373 D41 -3.11847 -0.00045 0.00000 -0.00532 -0.00532 -3.12379 D42 -1.02960 -0.00037 0.00000 -0.00256 -0.00256 -1.03216 D43 1.06430 -0.00031 0.00000 -0.00114 -0.00115 1.06316 D44 -1.07113 0.00022 0.00000 -0.00033 -0.00032 -1.07145 D45 1.01774 0.00031 0.00000 0.00243 0.00244 1.02017 D46 3.11164 0.00036 0.00000 0.00385 0.00385 3.11549 D47 0.12760 0.00081 0.00000 0.02240 0.02240 0.15000 D48 -0.59632 -0.00086 0.00000 -0.00755 -0.00749 -0.60381 Item Value Threshold Converged? Maximum Force 0.017306 0.000450 NO RMS Force 0.003809 0.000300 NO Maximum Displacement 0.097738 0.001800 NO RMS Displacement 0.027789 0.001200 NO Predicted change in Energy=-1.995106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603026 1.664961 -0.834237 2 1 0 -1.162575 2.560508 -0.389640 3 1 0 -1.412057 1.683056 -1.905521 4 1 0 -2.677452 1.693336 -0.666319 5 6 0 -1.010767 0.423447 -0.239536 6 1 0 -1.251584 -0.680498 -0.905781 7 6 0 0.493849 0.150958 -0.500696 8 1 0 0.701775 0.508710 -1.513999 9 6 0 1.468232 0.734687 0.499306 10 1 0 1.235017 0.359874 1.496280 11 1 0 1.295650 1.812821 0.523329 12 6 0 2.921223 0.445676 0.140331 13 1 0 3.165571 0.834348 -0.849204 14 1 0 3.592737 0.911978 0.859696 15 1 0 3.118317 -0.625180 0.137377 16 8 0 -1.439759 0.310295 1.047737 17 8 0 -1.056401 -0.896218 1.688252 18 1 0 -0.433233 -1.325490 1.072699 19 8 0 0.562479 -1.267997 -0.492916 20 8 0 -0.507293 -1.664817 -1.298263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092551 0.000000 3 H 1.088323 1.769197 0.000000 4 H 1.087839 1.767312 1.771144 0.000000 5 C 1.498598 2.147698 2.126770 2.138364 0.000000 6 H 2.372722 3.283054 2.571307 2.779483 1.311705 7 C 2.607746 2.926091 2.820166 3.530370 1.551233 8 H 2.666665 2.991632 2.449625 3.679820 2.136428 9 C 3.475108 3.323402 3.870228 4.411846 2.605417 10 H 3.897313 3.761375 4.508887 4.665016 2.839128 11 H 3.204243 2.726797 3.639757 4.149106 2.798550 12 C 4.785944 4.629340 4.949134 5.792452 3.950359 13 H 4.840419 4.682272 4.773969 5.908656 4.240557 14 H 5.516551 5.185700 5.769657 6.500347 4.758069 15 H 5.336652 5.362126 5.479569 6.293836 4.276799 16 O 2.324565 2.684464 3.256834 2.526395 1.361583 17 O 3.636122 4.034584 4.437831 3.857149 2.336657 18 H 3.734651 4.215609 4.345025 4.144154 2.261479 19 O 3.661715 4.200468 3.821382 4.392802 2.323852 20 O 3.536011 4.371311 3.520740 4.047979 2.394835 6 7 8 9 10 6 H 0.000000 7 C 1.975335 0.000000 8 H 2.366380 1.094533 0.000000 9 C 3.372598 1.513330 2.166084 0.000000 10 H 3.610465 2.140301 3.060765 1.090336 0.000000 11 H 3.840234 2.110285 2.490803 1.092124 1.749676 12 C 4.446901 2.527829 2.768886 1.524326 2.165468 13 H 4.670033 2.779672 2.572602 2.170108 3.074648 14 H 5.396326 3.468851 3.762275 2.162136 2.503778 15 H 4.493024 2.810224 3.138857 2.168642 2.522651 16 O 2.198479 2.482312 3.344851 2.989532 2.712577 17 O 2.610295 2.879469 3.914002 3.232215 2.620155 18 H 2.236090 2.348393 3.368017 2.861587 2.408927 19 O 1.951009 1.420635 2.053948 2.411563 2.656910 20 O 1.294949 2.221584 2.496519 3.590484 3.865810 11 12 13 14 15 11 H 0.000000 12 C 2.158300 0.000000 13 H 2.517510 1.090849 0.000000 14 H 2.490234 1.088969 1.763189 0.000000 15 H 3.068374 1.088847 1.762328 1.763427 0.000000 16 O 3.164657 4.456442 5.008201 5.071824 4.741299 17 O 3.772013 4.474173 5.220975 5.056734 4.461719 18 H 3.624892 3.906240 4.616276 4.610864 3.738819 19 O 3.325918 2.983513 3.364949 3.970430 2.709758 20 O 4.320043 4.275331 4.465132 5.301595 4.035710 16 17 18 19 20 16 O 0.000000 17 O 1.418766 0.000000 18 H 1.920810 0.975458 0.000000 19 O 2.978854 2.741620 1.856313 0.000000 20 O 3.205351 3.132337 2.396265 1.396590 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 -1.604984 1.634142 -0.890966 2 1 0 -1.168607 2.543754 -0.471623 3 1 0 -1.408137 1.619786 -1.961242 4 1 0 -2.680370 1.665533 -0.729868 5 6 0 -1.013783 0.412598 -0.255272 6 1 0 -1.248931 -0.711711 -0.888679 7 6 0 0.492740 0.135197 -0.499735 8 1 0 0.705612 0.462148 -1.522375 9 6 0 1.460536 0.751205 0.487217 10 1 0 1.222495 0.406651 1.493920 11 1 0 1.285883 1.829227 0.477245 12 6 0 2.916003 0.454192 0.145210 13 1 0 3.165110 0.812848 -0.854422 14 1 0 3.582696 0.943634 0.853604 15 1 0 3.115038 -0.615862 0.176151 16 8 0 -1.449670 0.338089 1.032501 17 8 0 -1.067683 -0.847478 1.711774 18 1 0 -0.440355 -1.294179 1.113079 19 8 0 0.563880 -1.282715 -0.448099 20 8 0 -0.500714 -1.706125 -1.246740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8707633 1.2522555 1.1644081 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9200137220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9078775319 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.015688 0.002965 -0.001269 Ang= 1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812758412 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 0.000077441 0.000116808 -0.000123650 2 1 0.000023145 0.000021148 -0.000023019 3 1 -0.000039010 0.000002098 -0.000031004 4 1 -0.000007463 0.000008112 0.000052428 5 6 -0.000165281 0.000215716 -0.000385746 6 1 -0.000168282 -0.000228184 0.000097427 7 6 0.000187185 0.000937084 0.000137644 8 1 -0.000007306 0.000062086 0.000070371 9 6 0.000084736 0.000108113 0.000090410 10 1 0.000136629 0.000035727 -0.000029822 11 1 -0.000047237 -0.000010902 0.000017984 12 6 0.000086460 0.000038687 0.000017540 13 1 -0.000003568 0.000000872 -0.000018024 14 1 0.000026128 0.000001138 0.000017425 15 1 0.000010808 -0.000013597 -0.000012485 16 8 -0.000427863 0.001711371 -0.000148370 17 8 0.000122360 -0.001489265 0.000869044 18 1 0.000136782 -0.000214934 0.000016489 19 8 0.000687035 -0.000230523 0.000556696 20 8 -0.000712699 -0.001071557 -0.001171340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711371 RMS 0.000436031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917557 RMS 0.000296972 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 --- -0.07746 0.00111 0.00195 0.00241 0.00437 Eigenvalues --- 0.00649 0.01378 0.02461 0.02875 0.03221 Eigenvalues --- 0.03523 0.03786 0.04319 0.04373 0.04499 Eigenvalues --- 0.04542 0.05064 0.05493 0.06180 0.07030 Eigenvalues --- 0.07362 0.09654 0.10266 0.11825 0.12115 Eigenvalues --- 0.12178 0.12930 0.13759 0.14128 0.14791 Eigenvalues --- 0.15975 0.17510 0.18821 0.19976 0.20726 Eigenvalues --- 0.23125 0.24702 0.27404 0.28079 0.29191 Eigenvalues --- 0.29938 0.31840 0.32367 0.32482 0.32640 Eigenvalues --- 0.32812 0.33047 0.33415 0.33456 0.33753 Eigenvalues --- 0.33877 0.35346 0.41128 0.55286 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73772 0.59692 0.11917 -0.11421 0.10643 A13 R6 A35 D5 D20 1 0.08074 -0.07066 0.06825 -0.05990 -0.05740 RFO step: Lambda0=4.009650618D-08 Lambda=-5.66543740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548193 RMS(Int)= 0.00015052 Iteration 2 RMS(Cart)= 0.00017398 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 0.00002 0.00000 0.00012 0.00012 2.06474 R2 2.05663 0.00002 0.00000 0.00009 0.00009 2.05673 R3 2.05572 0.00001 0.00000 -0.00013 -0.00013 2.05559 R4 2.83194 0.00015 0.00000 0.00050 0.00050 2.83244 R5 2.47876 0.00076 0.00000 0.00559 0.00559 2.48435 R6 2.93141 0.00027 0.00000 0.00081 0.00080 2.93221 R7 2.57302 0.00075 0.00000 0.00098 0.00098 2.57400 R8 2.44710 0.00054 0.00000 -0.00005 -0.00005 2.44705 R9 2.06837 -0.00005 0.00000 -0.00016 -0.00016 2.06821 R10 2.85978 0.00030 0.00000 0.00050 0.00050 2.86028 R11 2.68461 0.00082 0.00000 0.00198 0.00198 2.68660 R12 2.06044 -0.00007 0.00000 -0.00014 -0.00014 2.06030 R13 2.06381 0.00000 0.00000 -0.00005 -0.00005 2.06376 R14 2.88056 0.00011 0.00000 0.00015 0.00015 2.88071 R15 2.06141 0.00001 0.00000 -0.00002 -0.00002 2.06139 R16 2.05785 0.00003 0.00000 0.00001 0.00001 2.05787 R17 2.05762 0.00002 0.00000 0.00009 0.00009 2.05771 R18 2.68108 0.00192 0.00000 0.00780 0.00780 2.68888 R19 1.84335 0.00017 0.00000 0.00014 0.00014 1.84349 R20 2.63917 0.00124 0.00000 0.00390 0.00390 2.64307 A1 1.89251 -0.00002 0.00000 -0.00066 -0.00066 1.89186 A2 1.89017 0.00000 0.00000 0.00027 0.00027 1.89044 A3 1.93720 0.00001 0.00000 0.00000 0.00000 1.93719 A4 1.90161 0.00000 0.00000 0.00061 0.00061 1.90223 A5 1.91246 0.00004 0.00000 -0.00007 -0.00007 1.91238 A6 1.92910 -0.00003 0.00000 -0.00014 -0.00014 1.92896 A7 2.00767 0.00000 0.00000 0.00215 0.00216 2.00983 A8 2.05110 -0.00027 0.00000 -0.00382 -0.00382 2.04728 A9 1.89601 -0.00003 0.00000 0.00087 0.00085 1.89686 A10 1.51549 0.00015 0.00000 0.00048 0.00047 1.51596 A11 1.93095 0.00000 0.00000 0.00186 0.00186 1.93281 A12 2.03775 0.00020 0.00000 -0.00104 -0.00105 2.03671 A13 2.32973 0.00026 0.00000 0.00073 0.00070 2.33044 A14 1.85741 -0.00007 0.00000 -0.00093 -0.00094 1.85647 A15 2.03254 0.00019 0.00000 0.00069 0.00070 2.03324 A16 1.79403 -0.00013 0.00000 0.00061 0.00060 1.79464 A17 1.94267 -0.00012 0.00000 -0.00103 -0.00103 1.94164 A18 1.89902 0.00001 0.00000 0.00076 0.00076 1.89978 A19 1.92895 0.00010 0.00000 0.00005 0.00005 1.92900 A20 1.91123 0.00008 0.00000 0.00066 0.00066 1.91190 A21 1.86876 -0.00005 0.00000 0.00010 0.00010 1.86885 A22 1.96599 0.00004 0.00000 -0.00008 -0.00008 1.96591 A23 1.86027 0.00000 0.00000 -0.00065 -0.00065 1.85962 A24 1.93268 -0.00008 0.00000 -0.00062 -0.00062 1.93206 A25 1.92088 0.00001 0.00000 0.00059 0.00059 1.92147 A26 1.93862 -0.00001 0.00000 -0.00018 -0.00018 1.93844 A27 1.92948 0.00002 0.00000 0.00039 0.00039 1.92986 A28 1.93868 0.00001 0.00000 -0.00023 -0.00023 1.93845 A29 1.88445 0.00000 0.00000 0.00012 0.00012 1.88457 A30 1.88326 -0.00001 0.00000 -0.00005 -0.00005 1.88322 A31 1.88736 -0.00001 0.00000 -0.00005 -0.00005 1.88731 A32 1.99584 0.00065 0.00000 -0.00225 -0.00225 1.99359 A33 1.83586 0.00035 0.00000 -0.00071 -0.00071 1.83515 A34 1.81691 0.00025 0.00000 0.00022 0.00022 1.81713 A35 1.62033 -0.00045 0.00000 -0.00202 -0.00203 1.61830 D1 -2.88846 -0.00001 0.00000 0.02753 0.02753 -2.86092 D2 -1.14226 0.00003 0.00000 0.02728 0.02728 -1.11499 D3 1.21995 0.00002 0.00000 0.02280 0.02280 1.24275 D4 -0.79878 0.00000 0.00000 0.02666 0.02667 -0.77211 D5 0.94741 0.00004 0.00000 0.02642 0.02641 0.97383 D6 -2.97355 0.00003 0.00000 0.02193 0.02193 -2.95162 D7 1.29710 0.00001 0.00000 0.02729 0.02730 1.32439 D8 3.04329 0.00005 0.00000 0.02704 0.02704 3.07033 D9 -0.87767 0.00004 0.00000 0.02256 0.02256 -0.85512 D10 2.31522 -0.00018 0.00000 -0.01530 -0.01530 2.29991 D11 0.23820 0.00005 0.00000 -0.01167 -0.01168 0.22652 D12 -1.81162 -0.00022 0.00000 -0.01099 -0.01099 -1.82262 D13 -0.61723 -0.00002 0.00000 0.00371 0.00371 -0.61352 D14 1.55982 -0.00009 0.00000 0.00208 0.00208 1.56190 D15 -2.61216 0.00005 0.00000 0.00296 0.00297 -2.60919 D16 1.41919 0.00001 0.00000 0.00568 0.00567 1.42487 D17 -2.68694 -0.00006 0.00000 0.00404 0.00404 -2.68290 D18 -0.57574 0.00008 0.00000 0.00493 0.00493 -0.57081 D19 -2.91702 0.00012 0.00000 0.00787 0.00787 -2.90915 D20 -0.73997 0.00004 0.00000 0.00624 0.00624 -0.73373 D21 1.37123 0.00019 0.00000 0.00713 0.00712 1.37836 D22 3.03869 -0.00014 0.00000 -0.01482 -0.01482 3.02387 D23 0.81925 -0.00011 0.00000 -0.01953 -0.01954 0.79971 D24 -0.87557 -0.00039 0.00000 -0.02067 -0.02067 -0.89623 D25 0.22306 -0.00011 0.00000 0.01208 0.01207 0.23513 D26 1.00868 0.00007 0.00000 0.01871 0.01871 1.02739 D27 -1.00170 0.00005 0.00000 0.01908 0.01908 -0.98262 D28 -3.11568 0.00005 0.00000 0.01834 0.01834 -3.09734 D29 -3.14153 0.00003 0.00000 0.01712 0.01711 -3.12442 D30 1.13127 0.00001 0.00000 0.01749 0.01749 1.14876 D31 -0.98270 0.00001 0.00000 0.01674 0.01674 -0.96596 D32 -1.02921 0.00003 0.00000 0.01741 0.01741 -1.01180 D33 -3.03960 0.00002 0.00000 0.01779 0.01779 -3.02181 D34 1.12961 0.00001 0.00000 0.01704 0.01704 1.14666 D35 0.81323 -0.00005 0.00000 0.00040 0.00039 0.81362 D36 -1.15121 0.00008 0.00000 0.00088 0.00087 -1.15034 D37 2.99391 0.00015 0.00000 0.00163 0.00163 2.99554 D38 1.01251 -0.00004 0.00000 0.00298 0.00298 1.01549 D39 3.10414 -0.00003 0.00000 0.00327 0.00327 3.10741 D40 -1.08373 -0.00002 0.00000 0.00331 0.00331 -1.08042 D41 -3.12379 0.00003 0.00000 0.00333 0.00333 -3.12046 D42 -1.03216 0.00004 0.00000 0.00361 0.00361 -1.02855 D43 1.06316 0.00004 0.00000 0.00366 0.00366 1.06681 D44 -1.07145 -0.00001 0.00000 0.00251 0.00251 -1.06894 D45 1.02017 0.00000 0.00000 0.00280 0.00280 1.02297 D46 3.11549 0.00000 0.00000 0.00284 0.00284 3.11833 D47 0.15000 0.00001 0.00000 0.02780 0.02780 0.17781 D48 -0.60381 0.00013 0.00000 -0.00483 -0.00483 -0.60865 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.057322 0.001800 NO RMS Displacement 0.015501 0.001200 NO Predicted change in Energy=-2.864263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595028 1.665428 -0.839498 2 1 0 -1.132242 2.559763 -0.415468 3 1 0 -1.423128 1.666420 -1.914209 4 1 0 -2.665501 1.712977 -0.652221 5 6 0 -1.011216 0.422488 -0.238789 6 1 0 -1.253746 -0.686096 -0.902537 7 6 0 0.493828 0.146654 -0.496472 8 1 0 0.704322 0.505783 -1.508667 9 6 0 1.468092 0.727925 0.505476 10 1 0 1.244585 0.339226 1.499271 11 1 0 1.284926 1.803867 0.543865 12 6 0 2.921877 0.457076 0.135386 13 1 0 3.157803 0.862456 -0.849467 14 1 0 3.593096 0.918293 0.858306 15 1 0 3.128034 -0.611938 0.115454 16 8 0 -1.440798 0.317196 1.049503 17 8 0 -1.078865 -0.901886 1.687834 18 1 0 -0.445784 -1.329195 1.080976 19 8 0 0.560033 -1.273473 -0.489926 20 8 0 -0.509583 -1.668507 -1.299925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092615 0.000000 3 H 1.088372 1.768870 0.000000 4 H 1.087772 1.767479 1.771517 0.000000 5 C 1.498862 2.147978 2.126986 2.138446 0.000000 6 H 2.376996 3.284448 2.566418 2.794863 1.314663 7 C 2.605313 2.910972 2.827434 3.529728 1.551657 8 H 2.660747 2.964268 2.457150 3.680561 2.136024 9 C 3.474272 3.311420 3.885202 4.404223 2.606566 10 H 3.910506 3.774429 4.531002 4.669570 2.848934 11 H 3.197967 2.708209 3.659860 4.128530 2.791599 12 C 4.776289 4.600066 4.954030 5.780692 3.951002 13 H 4.820193 4.633972 4.771264 5.888392 4.236415 14 H 5.509753 5.161952 5.780055 6.487161 4.759110 15 H 5.329694 5.337744 5.479372 6.289642 4.281228 16 O 2.325906 2.696377 3.256425 2.518723 1.362102 17 O 3.639359 4.050894 4.437277 3.851076 2.338893 18 H 3.738549 4.223099 4.347418 4.145592 2.264925 19 O 3.661096 4.190828 3.821581 4.398783 2.325548 20 O 3.536285 4.364429 3.511929 4.062258 2.397896 6 7 8 9 10 6 H 0.000000 7 C 1.977973 0.000000 8 H 2.371076 1.094450 0.000000 9 C 3.374961 1.513594 2.165517 0.000000 10 H 3.614087 2.140961 3.060607 1.090262 0.000000 11 H 3.838860 2.110567 2.497000 1.092097 1.749172 12 C 4.451961 2.528048 2.760947 1.524407 2.165036 13 H 4.675746 2.780961 2.565410 2.170044 3.074206 14 H 5.400603 3.469339 3.757358 2.162492 2.502331 15 H 4.499089 2.808729 3.124331 2.168584 2.523300 16 O 2.202735 2.482317 3.343851 2.987693 2.722878 17 O 2.605220 2.888597 3.921595 3.246729 2.640897 18 H 2.236225 2.355704 3.375817 2.868077 2.411628 19 O 1.950655 1.421685 2.055336 2.412673 2.650720 20 O 1.294924 2.224227 2.498936 3.593545 3.865696 11 12 13 14 15 11 H 0.000000 12 C 2.158775 0.000000 13 H 2.517002 1.090838 0.000000 14 H 2.492141 1.088977 1.763260 0.000000 15 H 3.068664 1.088894 1.762327 1.763440 0.000000 16 O 3.145701 4.459609 5.005050 5.073260 4.754994 17 O 3.770581 4.501423 5.244059 5.082164 4.500494 18 H 3.619382 3.927600 4.638511 4.627455 3.770790 19 O 3.326292 2.994015 3.382288 3.977568 2.720063 20 O 4.321714 4.284057 4.478662 5.308623 4.043748 16 17 18 19 20 16 O 0.000000 17 O 1.422893 0.000000 18 H 1.923968 0.975532 0.000000 19 O 2.983856 2.750764 1.866147 0.000000 20 O 3.214031 3.136638 2.405804 1.398653 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 -1.580781 1.647709 -0.898503 2 1 0 -1.117354 2.551593 -0.495965 3 1 0 -1.399402 1.617268 -1.971223 4 1 0 -2.652618 1.705579 -0.722254 5 6 0 -1.008423 0.419679 -0.257459 6 1 0 -1.250546 -0.706225 -0.891537 7 6 0 0.497458 0.129583 -0.493691 8 1 0 0.718643 0.458731 -1.513769 9 6 0 1.465696 0.734614 0.499999 10 1 0 1.231516 0.375445 1.502411 11 1 0 1.287501 1.812058 0.506111 12 6 0 2.921337 0.446537 0.150808 13 1 0 3.167939 0.822576 -0.843028 14 1 0 3.588416 0.925027 0.866297 15 1 0 3.122393 -0.623563 0.163155 16 8 0 -1.449871 0.353156 1.029406 17 8 0 -1.099594 -0.848917 1.705389 18 1 0 -0.463296 -1.296302 1.116634 19 8 0 0.556605 -1.290075 -0.446142 20 8 0 -0.507755 -1.703030 -1.254124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8652585 1.2501014 1.1612943 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4037984382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.3916510629 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000880 0.002409 0.003660 Ang= -0.51 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) = -497.812779304 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0057 = 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 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 -0.000016984 -0.000002556 0.000034528 2 1 -0.000019318 0.000016965 0.000006745 3 1 0.000012637 -0.000002577 -0.000018139 4 1 -0.000027263 -0.000000176 -0.000017015 5 6 0.000062808 -0.000014252 -0.000001869 6 1 0.000023411 0.000058198 -0.000034565 7 6 -0.000088410 -0.000007031 0.000018467 8 1 0.000009750 -0.000040640 -0.000020980 9 6 -0.000002458 -0.000023560 -0.000010604 10 1 -0.000074232 -0.000038593 0.000033263 11 1 0.000012426 0.000015401 -0.000002050 12 6 0.000003070 -0.000015438 -0.000003081 13 1 0.000007257 0.000012598 -0.000012379 14 1 0.000010253 0.000011805 0.000011422 15 1 0.000008804 -0.000009932 0.000001493 16 8 0.000070018 -0.000354680 0.000163920 17 8 -0.000092207 0.000322990 -0.000112951 18 1 0.000085991 0.000070884 -0.000067783 19 8 -0.000121777 -0.000047831 -0.000163566 20 8 0.000136227 0.000048427 0.000195145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354680 RMS 0.000085320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422945 RMS 0.000067645 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 --- -0.07736 0.00087 0.00194 0.00244 0.00428 Eigenvalues --- 0.00658 0.01379 0.02461 0.02894 0.03225 Eigenvalues --- 0.03529 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05064 0.05485 0.06180 0.07028 Eigenvalues --- 0.07361 0.09660 0.10267 0.11825 0.12116 Eigenvalues --- 0.12178 0.12935 0.13759 0.14128 0.14790 Eigenvalues --- 0.15976 0.17511 0.18818 0.19974 0.20711 Eigenvalues --- 0.23115 0.24696 0.27396 0.28075 0.29195 Eigenvalues --- 0.29935 0.31816 0.32367 0.32479 0.32639 Eigenvalues --- 0.32810 0.33046 0.33417 0.33456 0.33757 Eigenvalues --- 0.33879 0.35361 0.41135 0.55238 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73779 0.59725 0.11974 -0.11407 0.10501 A13 R6 A35 D5 D20 1 0.08071 -0.07047 0.06774 -0.06082 -0.05812 RFO step: Lambda0=9.900590417D-10 Lambda=-3.33556912D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346975 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00001 0.00000 0.00000 0.00000 2.06475 R2 2.05673 0.00002 0.00000 0.00005 0.00005 2.05677 R3 2.05559 0.00002 0.00000 0.00009 0.00009 2.05568 R4 2.83244 0.00003 0.00000 0.00000 0.00000 2.83244 R5 2.48435 -0.00005 0.00000 -0.00058 -0.00058 2.48377 R6 2.93221 -0.00007 0.00000 -0.00022 -0.00022 2.93199 R7 2.57400 -0.00004 0.00000 0.00015 0.00015 2.57415 R8 2.44705 -0.00001 0.00000 0.00022 0.00022 2.44727 R9 2.06821 0.00001 0.00000 -0.00003 -0.00003 2.06818 R10 2.86028 -0.00003 0.00000 0.00004 0.00004 2.86031 R11 2.68660 -0.00002 0.00000 0.00035 0.00035 2.68695 R12 2.06030 0.00006 0.00000 0.00014 0.00014 2.06044 R13 2.06376 0.00001 0.00000 0.00002 0.00002 2.06379 R14 2.88071 0.00003 0.00000 0.00009 0.00009 2.88080 R15 2.06139 0.00002 0.00000 0.00004 0.00004 2.06143 R16 2.05787 0.00002 0.00000 0.00005 0.00005 2.05792 R17 2.05771 0.00001 0.00000 0.00002 0.00002 2.05773 R18 2.68888 -0.00042 0.00000 -0.00135 -0.00135 2.68753 R19 1.84349 0.00007 0.00000 0.00033 0.00033 1.84382 R20 2.64307 -0.00021 0.00000 -0.00066 -0.00066 2.64242 A1 1.89186 0.00000 0.00000 0.00011 0.00011 1.89197 A2 1.89044 -0.00002 0.00000 -0.00010 -0.00010 1.89034 A3 1.93719 0.00002 0.00000 0.00022 0.00022 1.93742 A4 1.90223 0.00000 0.00000 -0.00017 -0.00017 1.90205 A5 1.91238 -0.00002 0.00000 -0.00006 -0.00006 1.91232 A6 1.92896 0.00001 0.00000 0.00000 0.00000 1.92896 A7 2.00983 0.00000 0.00000 -0.00030 -0.00030 2.00953 A8 2.04728 0.00011 0.00000 0.00090 0.00090 2.04818 A9 1.89686 0.00002 0.00000 0.00004 0.00004 1.89691 A10 1.51596 -0.00005 0.00000 0.00007 0.00007 1.51603 A11 1.93281 0.00000 0.00000 -0.00039 -0.00039 1.93241 A12 2.03671 -0.00010 0.00000 -0.00044 -0.00044 2.03627 A13 2.33044 0.00001 0.00000 0.00008 0.00008 2.33052 A14 1.85647 0.00002 0.00000 0.00067 0.00067 1.85715 A15 2.03324 -0.00006 0.00000 -0.00024 -0.00024 2.03300 A16 1.79464 0.00003 0.00000 -0.00015 -0.00015 1.79449 A17 1.94164 0.00006 0.00000 0.00062 0.00062 1.94226 A18 1.89978 -0.00003 0.00000 -0.00031 -0.00031 1.89946 A19 1.92900 -0.00002 0.00000 -0.00064 -0.00064 1.92835 A20 1.91190 -0.00007 0.00000 -0.00051 -0.00051 1.91138 A21 1.86885 0.00001 0.00000 0.00011 0.00011 1.86897 A22 1.96591 0.00004 0.00000 0.00020 0.00020 1.96611 A23 1.85962 0.00001 0.00000 0.00007 0.00007 1.85968 A24 1.93206 0.00003 0.00000 0.00020 0.00020 1.93226 A25 1.92147 -0.00002 0.00000 -0.00008 -0.00008 1.92138 A26 1.93844 0.00000 0.00000 0.00002 0.00002 1.93847 A27 1.92986 0.00000 0.00000 -0.00012 -0.00012 1.92975 A28 1.93845 0.00001 0.00000 0.00011 0.00011 1.93856 A29 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88454 A30 1.88322 0.00000 0.00000 0.00002 0.00002 1.88324 A31 1.88731 0.00000 0.00000 0.00000 0.00000 1.88731 A32 1.99359 -0.00023 0.00000 0.00002 0.00002 1.99361 A33 1.83515 -0.00017 0.00000 -0.00023 -0.00023 1.83492 A34 1.81713 0.00000 0.00000 0.00040 0.00040 1.81753 A35 1.61830 0.00002 0.00000 0.00021 0.00021 1.61851 D1 -2.86092 0.00000 0.00000 -0.00564 -0.00564 -2.86657 D2 -1.11499 0.00000 0.00000 -0.00523 -0.00523 -1.12021 D3 1.24275 -0.00002 0.00000 -0.00494 -0.00494 1.23781 D4 -0.77211 0.00000 0.00000 -0.00541 -0.00541 -0.77752 D5 0.97383 0.00000 0.00000 -0.00499 -0.00499 0.96884 D6 -2.95162 -0.00002 0.00000 -0.00470 -0.00470 -2.95632 D7 1.32439 -0.00001 0.00000 -0.00566 -0.00566 1.31873 D8 3.07033 0.00000 0.00000 -0.00524 -0.00524 3.06509 D9 -0.85512 -0.00003 0.00000 -0.00495 -0.00495 -0.86007 D10 2.29991 0.00007 0.00000 0.00299 0.00299 2.30291 D11 0.22652 -0.00003 0.00000 0.00201 0.00201 0.22853 D12 -1.82262 0.00010 0.00000 0.00250 0.00250 -1.82011 D13 -0.61352 0.00001 0.00000 -0.00036 -0.00036 -0.61388 D14 1.56190 0.00007 0.00000 0.00084 0.00084 1.56274 D15 -2.60919 0.00003 0.00000 -0.00020 -0.00020 -2.60939 D16 1.42487 0.00001 0.00000 -0.00048 -0.00048 1.42439 D17 -2.68290 0.00007 0.00000 0.00072 0.00072 -2.68218 D18 -0.57081 0.00003 0.00000 -0.00033 -0.00032 -0.57113 D19 -2.90915 -0.00002 0.00000 -0.00095 -0.00095 -2.91010 D20 -0.73373 0.00003 0.00000 0.00025 0.00025 -0.73348 D21 1.37836 -0.00001 0.00000 -0.00080 -0.00080 1.37756 D22 3.02387 0.00010 0.00000 0.00150 0.00150 3.02537 D23 0.79971 0.00008 0.00000 0.00213 0.00213 0.80184 D24 -0.89623 0.00018 0.00000 0.00246 0.00246 -0.89377 D25 0.23513 0.00004 0.00000 -0.00239 -0.00239 0.23275 D26 1.02739 -0.00004 0.00000 -0.00444 -0.00444 1.02295 D27 -0.98262 -0.00002 0.00000 -0.00431 -0.00431 -0.98693 D28 -3.09734 -0.00002 0.00000 -0.00441 -0.00441 -3.10175 D29 -3.12442 0.00000 0.00000 -0.00319 -0.00319 -3.12761 D30 1.14876 0.00002 0.00000 -0.00307 -0.00307 1.14569 D31 -0.96596 0.00001 0.00000 -0.00316 -0.00316 -0.96912 D32 -1.01180 -0.00002 0.00000 -0.00361 -0.00361 -1.01541 D33 -3.02181 0.00000 0.00000 -0.00348 -0.00348 -3.02529 D34 1.14666 -0.00001 0.00000 -0.00358 -0.00358 1.14308 D35 0.81362 0.00001 0.00000 -0.00066 -0.00066 0.81296 D36 -1.15034 -0.00002 0.00000 -0.00122 -0.00122 -1.15157 D37 2.99554 -0.00005 0.00000 -0.00138 -0.00138 2.99416 D38 1.01549 0.00002 0.00000 0.00009 0.00009 1.01558 D39 3.10741 0.00002 0.00000 -0.00002 -0.00002 3.10739 D40 -1.08042 0.00002 0.00000 -0.00003 -0.00003 -1.08045 D41 -3.12046 -0.00002 0.00000 -0.00028 -0.00028 -3.12074 D42 -1.02855 -0.00002 0.00000 -0.00039 -0.00039 -1.02894 D43 1.06681 -0.00002 0.00000 -0.00040 -0.00040 1.06642 D44 -1.06894 0.00000 0.00000 -0.00013 -0.00013 -1.06907 D45 1.02297 0.00000 0.00000 -0.00024 -0.00024 1.02273 D46 3.11833 0.00000 0.00000 -0.00024 -0.00024 3.11809 D47 0.17781 0.00012 0.00000 0.00115 0.00115 0.17896 D48 -0.60865 0.00000 0.00000 0.00137 0.00137 -0.60728 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.013097 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-1.667288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597408 1.665398 -0.838814 2 1 0 -1.139173 2.560437 -0.411335 3 1 0 -1.422267 1.669353 -1.913021 4 1 0 -2.668677 1.708847 -0.654849 5 6 0 -1.011268 0.423028 -0.239187 6 1 0 -1.253658 -0.685259 -0.902868 7 6 0 0.493644 0.148109 -0.497917 8 1 0 0.703852 0.506931 -1.510266 9 6 0 1.467932 0.729011 0.504250 10 1 0 1.241709 0.342442 1.498346 11 1 0 1.287273 1.805465 0.540488 12 6 0 2.921711 0.454173 0.136893 13 1 0 3.160104 0.857203 -0.848356 14 1 0 3.592780 0.915340 0.860025 15 1 0 3.125613 -0.615326 0.119324 16 8 0 -1.439526 0.316491 1.049529 17 8 0 -1.073779 -0.900934 1.687253 18 1 0 -0.439054 -1.325835 1.080137 19 8 0 0.560521 -1.272173 -0.491273 20 8 0 -0.509627 -1.668243 -1.299464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092617 0.000000 3 H 1.088398 1.768963 0.000000 4 H 1.087818 1.767452 1.771467 0.000000 5 C 1.498865 2.148141 2.126962 2.138484 0.000000 6 H 2.376521 3.284700 2.567691 2.792049 1.314354 7 C 2.605931 2.914261 2.826202 3.529987 1.551542 8 H 2.662460 2.970063 2.456383 3.681072 2.136426 9 C 3.475191 3.315029 3.883387 4.406260 2.606292 10 H 3.908083 3.772927 4.527127 4.668451 2.846299 11 H 3.200544 2.713594 3.657847 4.133729 2.793263 12 C 4.779279 4.607351 4.954690 5.783901 3.951042 13 H 4.825680 4.644973 4.774015 5.893847 4.237917 14 H 5.512413 5.168566 5.780053 6.490789 4.758980 15 H 5.331665 5.343731 5.480273 6.290860 4.280244 16 O 2.326008 2.694370 3.256875 2.520788 1.362183 17 O 3.638855 4.048388 4.437319 3.852286 2.338366 18 H 3.737864 4.221109 4.347051 4.146165 2.264192 19 O 3.661525 4.193358 3.821700 4.397836 2.325462 20 O 3.536754 4.366559 3.514102 4.059774 2.397759 6 7 8 9 10 6 H 0.000000 7 C 1.977764 0.000000 8 H 2.371095 1.094436 0.000000 9 C 3.374492 1.513613 2.165967 0.000000 10 H 3.612320 2.140662 3.060733 1.090339 0.000000 11 H 3.839702 2.110678 2.496430 1.092109 1.749286 12 C 4.451193 2.528274 2.763117 1.524454 2.165282 13 H 4.675837 2.781300 2.567876 2.170120 3.074448 14 H 5.399784 3.469481 3.759120 2.162469 2.502639 15 H 4.497531 2.809106 3.127291 2.168712 2.523512 16 O 2.202250 2.481953 3.344082 2.986774 2.718664 17 O 2.605303 2.886568 3.919972 3.242917 2.634987 18 H 2.237460 2.352167 3.372751 2.861928 2.404789 19 O 1.950673 1.421871 2.055262 2.412302 2.651336 20 O 1.295040 2.224447 2.499670 3.593182 3.864941 11 12 13 14 15 11 H 0.000000 12 C 2.158765 0.000000 13 H 2.517058 1.090862 0.000000 14 H 2.491944 1.089004 1.763280 0.000000 15 H 3.068729 1.088904 1.762367 1.763469 0.000000 16 O 3.148270 4.457831 5.005091 5.071355 4.751217 17 O 3.770177 4.494872 5.238905 5.075424 4.491644 18 H 3.616139 3.918275 4.630192 4.618116 3.759632 19 O 3.326343 2.991669 3.379288 3.975653 2.717347 20 O 4.322143 4.282739 4.477533 5.307357 4.041852 16 17 18 19 20 16 O 0.000000 17 O 1.422177 0.000000 18 H 1.923308 0.975708 0.000000 19 O 2.982971 2.748587 1.863158 0.000000 20 O 3.212732 3.134886 2.405146 1.398306 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 -1.587697 1.643783 -0.897316 2 1 0 -1.129996 2.549717 -0.492833 3 1 0 -1.404321 1.615591 -1.969785 4 1 0 -2.660205 1.695689 -0.723015 5 6 0 -1.009995 0.417951 -0.256853 6 1 0 -1.250706 -0.708711 -0.889480 7 6 0 0.496001 0.131238 -0.495712 8 1 0 0.715061 0.459479 -1.516525 9 6 0 1.464368 0.738631 0.496439 10 1 0 1.229347 0.382163 1.499701 11 1 0 1.286752 1.816196 0.499573 12 6 0 2.920065 0.448944 0.148605 13 1 0 3.167237 0.822092 -0.846204 14 1 0 3.586991 0.929300 0.863026 15 1 0 3.120801 -0.621185 0.164108 16 8 0 -1.448439 0.350648 1.031083 17 8 0 -1.091337 -0.848499 1.707184 18 1 0 -0.453292 -1.292909 1.117775 19 8 0 0.558451 -1.288417 -0.446743 20 8 0 -0.506689 -1.705071 -1.251191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661103 1.2506458 1.1619727 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4951611909 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4830163233 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000431 -0.000771 -0.000952 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812781166 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000000891 -0.000003154 0.000001692 2 1 -0.000005322 -0.000000554 0.000003783 3 1 0.000002627 -0.000000405 0.000000929 4 1 -0.000001892 -0.000005847 -0.000003402 5 6 -0.000002104 -0.000018753 -0.000006494 6 1 -0.000008453 0.000021659 0.000007127 7 6 -0.000005065 -0.000023977 -0.000005074 8 1 -0.000000691 0.000003614 -0.000000034 9 6 0.000006495 0.000001426 -0.000002758 10 1 0.000019330 0.000015619 -0.000002035 11 1 -0.000000085 0.000002004 -0.000002130 12 6 -0.000001549 0.000001748 0.000000776 13 1 -0.000000608 0.000003076 -0.000000237 14 1 -0.000000587 0.000004195 -0.000000246 15 1 0.000001177 0.000003200 0.000000606 16 8 0.000002427 0.000006205 0.000002869 17 8 0.000022624 -0.000013394 -0.000028867 18 1 -0.000048403 -0.000008723 0.000037132 19 8 0.000000063 0.000010747 -0.000012884 20 8 0.000020904 0.000001314 0.000009248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048403 RMS 0.000012008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076913 RMS 0.000016545 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 --- -0.07771 -0.00107 0.00193 0.00240 0.00431 Eigenvalues --- 0.00649 0.01380 0.02471 0.02910 0.03239 Eigenvalues --- 0.03531 0.03786 0.04319 0.04374 0.04499 Eigenvalues --- 0.04542 0.05083 0.05636 0.06199 0.07046 Eigenvalues --- 0.07362 0.09682 0.10266 0.11828 0.12117 Eigenvalues --- 0.12180 0.13027 0.13759 0.14129 0.14810 Eigenvalues --- 0.15978 0.17510 0.18832 0.19977 0.20697 Eigenvalues --- 0.23138 0.24690 0.27400 0.28080 0.29196 Eigenvalues --- 0.29940 0.31830 0.32368 0.32481 0.32640 Eigenvalues --- 0.32811 0.33047 0.33416 0.33456 0.33753 Eigenvalues --- 0.33877 0.35364 0.41169 0.55392 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73751 0.59765 0.11994 -0.11421 0.10556 A13 R6 A35 D20 D5 1 0.08087 -0.07057 0.06737 -0.05793 -0.05566 RFO step: Lambda0=1.045340108D-08 Lambda=-1.06651630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08526216 RMS(Int)= 0.01247599 Iteration 2 RMS(Cart)= 0.01371744 RMS(Int)= 0.00027196 Iteration 3 RMS(Cart)= 0.00027727 RMS(Int)= 0.00002861 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 0.00000 0.00000 -0.00072 -0.00072 2.06403 R2 2.05677 0.00000 0.00000 -0.00120 -0.00120 2.05558 R3 2.05568 0.00000 0.00000 0.00060 0.00060 2.05628 R4 2.83244 0.00000 0.00000 -0.00004 -0.00004 2.83240 R5 2.48377 -0.00002 0.00000 0.00229 0.00226 2.48602 R6 2.93199 0.00002 0.00000 0.00280 0.00280 2.93478 R7 2.57415 0.00002 0.00000 -0.00157 -0.00157 2.57258 R8 2.44727 0.00001 0.00000 -0.00462 -0.00464 2.44263 R9 2.06818 0.00000 0.00000 0.00044 0.00044 2.06862 R10 2.86031 0.00002 0.00000 0.00104 0.00104 2.86135 R11 2.68695 -0.00001 0.00000 -0.00537 -0.00534 2.68161 R12 2.06044 -0.00001 0.00000 -0.00180 -0.00180 2.05864 R13 2.06379 0.00000 0.00000 0.00022 0.00022 2.06400 R14 2.88080 0.00000 0.00000 0.00010 0.00010 2.88090 R15 2.06143 0.00000 0.00000 -0.00016 -0.00016 2.06127 R16 2.05792 0.00000 0.00000 -0.00014 -0.00014 2.05778 R17 2.05773 0.00000 0.00000 -0.00072 -0.00072 2.05701 R18 2.68753 0.00001 0.00000 0.00589 0.00589 2.69342 R19 1.84382 -0.00005 0.00000 -0.00797 -0.00797 1.83585 R20 2.64242 -0.00001 0.00000 0.00306 0.00309 2.64551 A1 1.89197 0.00000 0.00000 0.00470 0.00470 1.89666 A2 1.89034 0.00000 0.00000 -0.00312 -0.00312 1.88721 A3 1.93742 0.00000 0.00000 -0.00203 -0.00203 1.93538 A4 1.90205 0.00000 0.00000 -0.00134 -0.00134 1.90071 A5 1.91232 0.00000 0.00000 0.00252 0.00252 1.91484 A6 1.92896 0.00000 0.00000 -0.00069 -0.00069 1.92828 A7 2.00953 0.00000 0.00000 -0.00482 -0.00479 2.00475 A8 2.04818 -0.00003 0.00000 0.00735 0.00738 2.05556 A9 1.89691 -0.00002 0.00000 -0.00904 -0.00912 1.88778 A10 1.51603 0.00000 0.00000 -0.00444 -0.00447 1.51156 A11 1.93241 0.00000 0.00000 0.00185 0.00183 1.93424 A12 2.03627 0.00004 0.00000 0.01004 0.01005 2.04632 A13 2.33052 -0.00001 0.00000 -0.00020 -0.00037 2.33014 A14 1.85715 -0.00001 0.00000 -0.00614 -0.00614 1.85101 A15 2.03300 0.00002 0.00000 0.00534 0.00532 2.03832 A16 1.79449 0.00000 0.00000 0.00038 0.00029 1.79478 A17 1.94226 -0.00002 0.00000 -0.00866 -0.00865 1.93361 A18 1.89946 0.00000 0.00000 0.00038 0.00040 1.89986 A19 1.92835 0.00000 0.00000 0.00889 0.00889 1.93724 A20 1.91138 0.00002 0.00000 0.01170 0.01170 1.92309 A21 1.86897 0.00000 0.00000 -0.00654 -0.00655 1.86242 A22 1.96611 0.00000 0.00000 -0.00023 -0.00025 1.96587 A23 1.85968 0.00000 0.00000 0.00207 0.00208 1.86176 A24 1.93226 -0.00001 0.00000 -0.00272 -0.00274 1.92952 A25 1.92138 0.00000 0.00000 -0.00423 -0.00425 1.91713 A26 1.93847 0.00000 0.00000 0.00052 0.00052 1.93899 A27 1.92975 0.00000 0.00000 -0.00206 -0.00206 1.92768 A28 1.93856 0.00000 0.00000 0.00080 0.00080 1.93936 A29 1.88454 0.00000 0.00000 0.00005 0.00005 1.88458 A30 1.88324 0.00000 0.00000 -0.00009 -0.00009 1.88315 A31 1.88731 0.00000 0.00000 0.00083 0.00083 1.88813 A32 1.99361 0.00008 0.00000 0.01022 0.01022 2.00383 A33 1.83492 0.00005 0.00000 0.00670 0.00670 1.84162 A34 1.81753 0.00000 0.00000 -0.00133 -0.00135 1.81618 A35 1.61851 0.00001 0.00000 0.00367 0.00358 1.62209 D1 -2.86657 0.00000 0.00000 -0.23795 -0.23790 -3.10447 D2 -1.12021 -0.00001 0.00000 -0.24230 -0.24231 -1.36252 D3 1.23781 0.00001 0.00000 -0.22954 -0.22957 1.00824 D4 -0.77752 0.00000 0.00000 -0.23176 -0.23172 -1.00924 D5 0.96884 -0.00001 0.00000 -0.23611 -0.23612 0.73271 D6 -2.95632 0.00001 0.00000 -0.22336 -0.22339 3.10347 D7 1.31873 0.00000 0.00000 -0.23224 -0.23220 1.08653 D8 3.06509 -0.00001 0.00000 -0.23660 -0.23661 2.82848 D9 -0.86007 0.00001 0.00000 -0.22384 -0.22388 -1.08395 D10 2.30291 -0.00001 0.00000 0.03481 0.03483 2.33773 D11 0.22853 0.00001 0.00000 0.02975 0.02973 0.25826 D12 -1.82011 -0.00003 0.00000 0.02044 0.02043 -1.79969 D13 -0.61388 -0.00001 0.00000 -0.01000 -0.00997 -0.62384 D14 1.56274 -0.00002 0.00000 -0.02264 -0.02261 1.54013 D15 -2.60939 -0.00001 0.00000 -0.00823 -0.00819 -2.61758 D16 1.42439 -0.00001 0.00000 -0.01649 -0.01648 1.40791 D17 -2.68218 -0.00002 0.00000 -0.02914 -0.02912 -2.71130 D18 -0.57113 -0.00001 0.00000 -0.01472 -0.01470 -0.58583 D19 -2.91010 0.00000 0.00000 -0.01530 -0.01534 -2.92544 D20 -0.73348 -0.00001 0.00000 -0.02795 -0.02799 -0.76147 D21 1.37756 0.00000 0.00000 -0.01353 -0.01356 1.36400 D22 3.02537 -0.00003 0.00000 -0.02323 -0.02321 3.00216 D23 0.80184 -0.00003 0.00000 -0.01170 -0.01173 0.79011 D24 -0.89377 -0.00005 0.00000 -0.01184 -0.01184 -0.90561 D25 0.23275 -0.00002 0.00000 -0.03055 -0.03057 0.20218 D26 1.02295 0.00001 0.00000 -0.07475 -0.07475 0.94820 D27 -0.98693 0.00000 0.00000 -0.07959 -0.07958 -1.06651 D28 -3.10175 0.00001 0.00000 -0.06979 -0.06978 3.11166 D29 -3.12761 0.00000 0.00000 -0.08618 -0.08618 3.06940 D30 1.14569 0.00000 0.00000 -0.09102 -0.09100 1.05469 D31 -0.96912 0.00000 0.00000 -0.08122 -0.08121 -1.05033 D32 -1.01541 0.00000 0.00000 -0.08546 -0.08549 -1.10089 D33 -3.02529 -0.00001 0.00000 -0.09030 -0.09031 -3.11560 D34 1.14308 -0.00001 0.00000 -0.08050 -0.08051 1.06257 D35 0.81296 -0.00001 0.00000 0.00183 0.00181 0.81477 D36 -1.15157 0.00000 0.00000 0.00841 0.00843 -1.14314 D37 2.99416 0.00002 0.00000 0.01324 0.01324 3.00740 D38 1.01558 -0.00001 0.00000 -0.02140 -0.02139 0.99419 D39 3.10739 -0.00001 0.00000 -0.02236 -0.02236 3.08503 D40 -1.08045 -0.00001 0.00000 -0.02217 -0.02216 -1.10261 D41 -3.12074 0.00001 0.00000 -0.00835 -0.00836 -3.12910 D42 -1.02894 0.00001 0.00000 -0.00931 -0.00932 -1.03826 D43 1.06642 0.00001 0.00000 -0.00912 -0.00913 1.05729 D44 -1.06907 0.00000 0.00000 -0.01007 -0.01007 -1.07914 D45 1.02273 0.00000 0.00000 -0.01103 -0.01103 1.01170 D46 3.11809 0.00000 0.00000 -0.01084 -0.01084 3.10725 D47 0.17896 -0.00004 0.00000 -0.05563 -0.05563 0.12333 D48 -0.60728 0.00001 0.00000 0.01074 0.01076 -0.59652 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.397499 0.001800 NO RMS Displacement 0.094085 0.001200 NO Predicted change in Energy=-3.156325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617502 1.665254 -0.809642 2 1 0 -1.349520 2.545826 -0.221632 3 1 0 -1.262042 1.805242 -1.828113 4 1 0 -2.702545 1.584378 -0.822954 5 6 0 -1.006401 0.427051 -0.226597 6 1 0 -1.243768 -0.677241 -0.901030 7 6 0 0.498741 0.163302 -0.503830 8 1 0 0.686224 0.520318 -1.521516 9 6 0 1.488218 0.769207 0.469052 10 1 0 1.248162 0.465547 1.487346 11 1 0 1.350082 1.851727 0.424089 12 6 0 2.932803 0.417412 0.132103 13 1 0 3.186522 0.729158 -0.881919 14 1 0 3.615759 0.916378 0.817939 15 1 0 3.102305 -0.655392 0.204516 16 8 0 -1.433021 0.309038 1.060783 17 8 0 -1.080443 -0.916289 1.697748 18 1 0 -0.490968 -1.372759 1.074895 19 8 0 0.577672 -1.253505 -0.493058 20 8 0 -0.499573 -1.660196 -1.289288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092235 0.000000 3 H 1.087764 1.771130 0.000000 4 H 1.088135 1.765403 1.770360 0.000000 5 C 1.498844 2.146384 2.128289 2.138212 0.000000 6 H 2.373881 3.295592 2.650006 2.692405 1.315547 7 C 2.613018 3.028552 2.747734 3.517034 1.553021 8 H 2.669231 3.152243 2.353884 3.619941 2.133189 9 C 3.476127 3.418506 3.730183 4.460525 2.612303 10 H 3.863610 3.741138 4.369001 4.711407 2.832338 11 H 3.219226 2.861220 3.449314 4.248574 2.829506 12 C 4.811368 4.795161 4.833760 5.833618 3.955514 13 H 4.894910 4.930715 4.673646 5.951134 4.254565 14 H 5.531442 5.328208 5.620019 6.561991 4.763912 15 H 5.356350 5.499831 5.406831 6.306231 4.270715 16 O 2.317724 2.579686 3.257849 2.605120 1.361352 17 O 3.638654 3.967702 4.457735 3.903651 2.348010 18 H 3.748344 4.215851 4.372837 4.151815 2.280103 19 O 3.665810 4.268800 3.810885 4.349969 2.324770 20 O 3.540966 4.421868 3.589003 3.949406 2.396411 6 7 8 9 10 6 H 0.000000 7 C 1.974998 0.000000 8 H 2.354574 1.094666 0.000000 9 C 3.381285 1.514162 2.160440 0.000000 10 H 3.635935 2.148899 3.061376 1.089385 0.000000 11 H 3.857418 2.106322 2.449231 1.092224 1.749971 12 C 4.439524 2.528565 2.791444 1.524506 2.162641 13 H 4.648204 2.772601 2.589245 2.170475 3.072483 14 H 5.395320 3.468429 3.769892 2.160974 2.501374 15 H 4.484536 2.819674 3.193575 2.169040 2.517937 16 O 2.203923 2.490172 3.347254 3.015881 2.719410 17 O 2.614855 2.916554 3.943173 3.308869 2.715905 18 H 2.225924 2.414826 3.422115 2.978631 2.563993 19 O 1.953501 1.419045 2.053279 2.417873 2.706788 20 O 1.292583 2.222323 2.492927 3.597926 3.909355 11 12 13 14 15 11 H 0.000000 12 C 2.155811 0.000000 13 H 2.517604 1.090779 0.000000 14 H 2.482597 1.088929 1.763182 0.000000 15 H 3.066617 1.088523 1.761934 1.763628 0.000000 16 O 3.245140 4.464819 5.028993 5.090974 4.715135 17 O 3.897637 4.509561 5.250635 5.117328 4.448954 18 H 3.769658 3.976905 4.665952 4.708650 3.766137 19 O 3.328699 2.954561 3.299737 3.956902 2.686656 20 O 4.323249 4.256525 4.411605 5.292929 4.026736 16 17 18 19 20 16 O 0.000000 17 O 1.425294 0.000000 18 H 1.927720 0.971489 0.000000 19 O 2.983094 2.768157 1.901235 0.000000 20 O 3.205003 3.132601 2.381608 1.399941 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 -1.611154 1.648244 -0.861787 2 1 0 -1.358458 2.535977 -0.277792 3 1 0 -1.234658 1.778491 -1.873972 4 1 0 -2.695413 1.563561 -0.897152 5 6 0 -1.008632 0.418443 -0.252615 6 1 0 -1.228186 -0.693821 -0.919945 7 6 0 0.502865 0.156824 -0.495113 8 1 0 0.710723 0.503526 -1.512406 9 6 0 1.469612 0.776478 0.491860 10 1 0 1.209012 0.482957 1.508075 11 1 0 1.329046 1.857980 0.432296 12 6 0 2.922107 0.425972 0.189336 13 1 0 3.196251 0.727671 -0.822406 14 1 0 3.588815 0.934578 0.884021 15 1 0 3.093420 -0.645413 0.276900 16 8 0 -1.462034 0.312815 1.026661 17 8 0 -1.119157 -0.904406 1.684136 18 1 0 -0.515193 -1.365540 1.078847 19 8 0 0.586017 -1.259511 -0.467370 20 8 0 -0.472844 -1.678365 -1.281747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8741663 1.2427404 1.1544130 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 518.7451502856 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 = 518.7330824479 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.010343 0.004899 -0.003770 Ang= -1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812176463 A.U. after 16 cycles NFock= 16 Conv=0.68D-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 -0.000073339 0.000334771 -0.000081139 2 1 0.000343369 0.000025877 -0.000327138 3 1 -0.000442093 0.000040848 -0.000276387 4 1 -0.000145127 0.000242039 0.000306496 5 6 0.000182776 0.000342659 -0.000436354 6 1 0.000586736 -0.000623190 0.000421834 7 6 -0.000022577 0.000944343 0.000599510 8 1 0.000183564 -0.000527716 -0.000098764 9 6 -0.000100788 -0.000002518 -0.000153348 10 1 -0.000907845 -0.000936283 0.000254047 11 1 -0.000246274 0.000023464 0.000318050 12 6 0.000122112 0.000220674 -0.000209839 13 1 0.000037347 -0.000012764 -0.000078083 14 1 0.000079643 -0.000022025 0.000039445 15 1 0.000006199 -0.000119456 -0.000019357 16 8 0.000195164 -0.001697530 0.001020631 17 8 -0.001585519 0.002330464 0.000941704 18 1 0.002352041 0.000217464 -0.002194426 19 8 -0.000826996 -0.000771636 0.000143498 20 8 0.000261607 -0.000009487 -0.000170379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352041 RMS 0.000710720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118157 RMS 0.000856092 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07771 0.00103 0.00202 0.00254 0.00433 Eigenvalues --- 0.00653 0.01380 0.02474 0.02913 0.03244 Eigenvalues --- 0.03532 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05089 0.05672 0.06206 0.07054 Eigenvalues --- 0.07362 0.09694 0.10266 0.11830 0.12118 Eigenvalues --- 0.12182 0.13072 0.13760 0.14133 0.14823 Eigenvalues --- 0.15980 0.17511 0.18840 0.19978 0.20702 Eigenvalues --- 0.23151 0.24696 0.27401 0.28081 0.29201 Eigenvalues --- 0.29943 0.31831 0.32368 0.32481 0.32641 Eigenvalues --- 0.32812 0.33047 0.33416 0.33456 0.33753 Eigenvalues --- 0.33877 0.35384 0.41223 0.55488 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73774 0.59712 0.12098 -0.11368 0.10507 A13 R6 A35 D5 D20 1 0.08027 -0.07015 0.06833 -0.05862 -0.05858 RFO step: Lambda0=4.455302394D-06 Lambda=-8.78730229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06009273 RMS(Int)= 0.00296608 Iteration 2 RMS(Cart)= 0.00315579 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00002189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00007 0.00000 0.00033 0.00033 2.06435 R2 2.05558 0.00012 0.00000 0.00079 0.00079 2.05637 R3 2.05628 0.00012 0.00000 -0.00013 -0.00013 2.05615 R4 2.83240 0.00081 0.00000 0.00054 0.00054 2.83295 R5 2.48602 0.00053 0.00000 -0.00164 -0.00167 2.48435 R6 2.93478 -0.00107 0.00000 -0.00216 -0.00215 2.93263 R7 2.57258 -0.00059 0.00000 0.00182 0.00182 2.57440 R8 2.44263 0.00006 0.00000 0.00458 0.00455 2.44718 R9 2.06862 -0.00005 0.00000 -0.00075 -0.00075 2.06787 R10 2.86135 -0.00091 0.00000 -0.00109 -0.00109 2.86026 R11 2.68161 0.00055 0.00000 0.00565 0.00568 2.68728 R12 2.05864 0.00070 0.00000 0.00188 0.00188 2.06052 R13 2.06400 0.00004 0.00000 -0.00019 -0.00019 2.06381 R14 2.88090 0.00028 0.00000 0.00002 0.00002 2.88092 R15 2.06127 0.00008 0.00000 0.00018 0.00018 2.06145 R16 2.05778 0.00006 0.00000 0.00014 0.00014 2.05792 R17 2.05701 0.00012 0.00000 0.00066 0.00066 2.05767 R18 2.69342 -0.00256 0.00000 -0.00621 -0.00621 2.68721 R19 1.83585 0.00273 0.00000 0.00863 0.00863 1.84448 R20 2.64551 -0.00048 0.00000 -0.00308 -0.00307 2.64244 A1 1.89666 -0.00019 0.00000 -0.00295 -0.00295 1.89371 A2 1.88721 -0.00004 0.00000 0.00154 0.00154 1.88875 A3 1.93538 -0.00005 0.00000 0.00100 0.00100 1.93638 A4 1.90071 -0.00022 0.00000 0.00025 0.00025 1.90097 A5 1.91484 0.00040 0.00000 -0.00020 -0.00020 1.91464 A6 1.92828 0.00008 0.00000 0.00032 0.00032 1.92859 A7 2.00475 0.00000 0.00000 0.00439 0.00440 2.00915 A8 2.05556 0.00147 0.00000 -0.00180 -0.00179 2.05377 A9 1.88778 0.00061 0.00000 0.00651 0.00647 1.89425 A10 1.51156 -0.00035 0.00000 0.00407 0.00403 1.51559 A11 1.93424 0.00000 0.00000 -0.00260 -0.00261 1.93163 A12 2.04632 -0.00199 0.00000 -0.01116 -0.01116 2.03517 A13 2.33014 0.00050 0.00000 0.00058 0.00045 2.33059 A14 1.85101 0.00036 0.00000 0.00704 0.00705 1.85805 A15 2.03832 -0.00111 0.00000 -0.00595 -0.00600 2.03233 A16 1.79478 0.00030 0.00000 -0.00095 -0.00102 1.79376 A17 1.93361 0.00085 0.00000 0.00934 0.00935 1.94296 A18 1.89986 -0.00030 0.00000 -0.00095 -0.00093 1.89893 A19 1.93724 -0.00012 0.00000 -0.00865 -0.00867 1.92857 A20 1.92309 -0.00099 0.00000 -0.01174 -0.01174 1.91135 A21 1.86242 0.00018 0.00000 0.00570 0.00569 1.86810 A22 1.96587 0.00022 0.00000 0.00057 0.00055 1.96642 A23 1.86176 0.00009 0.00000 -0.00161 -0.00160 1.86016 A24 1.92952 0.00057 0.00000 0.00318 0.00316 1.93268 A25 1.91713 -0.00009 0.00000 0.00394 0.00392 1.92105 A26 1.93899 0.00003 0.00000 -0.00044 -0.00044 1.93855 A27 1.92768 0.00008 0.00000 0.00187 0.00187 1.92955 A28 1.93936 -0.00004 0.00000 -0.00071 -0.00071 1.93865 A29 1.88458 -0.00003 0.00000 0.00001 0.00001 1.88460 A30 1.88315 -0.00003 0.00000 -0.00008 -0.00008 1.88307 A31 1.88813 -0.00003 0.00000 -0.00069 -0.00069 1.88745 A32 2.00383 -0.00412 0.00000 -0.00937 -0.00937 1.99446 A33 1.84162 -0.00251 0.00000 -0.00705 -0.00705 1.83457 A34 1.81618 0.00000 0.00000 0.00143 0.00142 1.81760 A35 1.62209 -0.00055 0.00000 -0.00363 -0.00371 1.61838 D1 -3.10447 0.00030 0.00000 0.12777 0.12779 -2.97668 D2 -1.36252 0.00068 0.00000 0.13459 0.13458 -1.22794 D3 1.00824 -0.00019 0.00000 0.12294 0.12292 1.13116 D4 -1.00924 0.00029 0.00000 0.12460 0.12462 -0.88461 D5 0.73271 0.00067 0.00000 0.13141 0.13141 0.86413 D6 3.10347 -0.00019 0.00000 0.11977 0.11975 -3.05996 D7 1.08653 0.00033 0.00000 0.12499 0.12501 1.21154 D8 2.82848 0.00071 0.00000 0.13180 0.13180 2.96028 D9 -1.08395 -0.00015 0.00000 0.12015 0.12013 -0.96381 D10 2.33773 0.00059 0.00000 -0.02592 -0.02590 2.31183 D11 0.25826 -0.00088 0.00000 -0.02676 -0.02677 0.23149 D12 -1.79969 0.00141 0.00000 -0.01599 -0.01600 -1.81569 D13 -0.62384 0.00025 0.00000 0.00715 0.00716 -0.61668 D14 1.54013 0.00090 0.00000 0.02099 0.02100 1.56113 D15 -2.61758 0.00033 0.00000 0.00592 0.00594 -2.61164 D16 1.40791 0.00034 0.00000 0.01410 0.01411 1.42202 D17 -2.71130 0.00099 0.00000 0.02793 0.02794 -2.68335 D18 -0.58583 0.00042 0.00000 0.01287 0.01289 -0.57294 D19 -2.92544 -0.00013 0.00000 0.01173 0.01171 -2.91373 D20 -0.76147 0.00052 0.00000 0.02557 0.02555 -0.73592 D21 1.36400 -0.00005 0.00000 0.01050 0.01049 1.37449 D22 3.00216 0.00141 0.00000 0.01625 0.01626 3.01842 D23 0.79011 0.00098 0.00000 0.00778 0.00777 0.79789 D24 -0.90561 0.00229 0.00000 0.00933 0.00933 -0.89628 D25 0.20218 0.00111 0.00000 0.02825 0.02824 0.23042 D26 0.94820 -0.00024 0.00000 0.05478 0.05479 1.00299 D27 -1.06651 0.00006 0.00000 0.05951 0.05953 -1.00698 D28 3.11166 -0.00008 0.00000 0.05053 0.05054 -3.12098 D29 3.06940 0.00011 0.00000 0.06751 0.06751 3.13691 D30 1.05469 0.00041 0.00000 0.07224 0.07225 1.12694 D31 -1.05033 0.00027 0.00000 0.06325 0.06327 -0.98706 D32 -1.10089 0.00023 0.00000 0.06680 0.06677 -1.03412 D33 -3.11560 0.00052 0.00000 0.07153 0.07151 -3.04409 D34 1.06257 0.00038 0.00000 0.06255 0.06253 1.12509 D35 0.81477 0.00039 0.00000 -0.00050 -0.00051 0.81426 D36 -1.14314 -0.00003 0.00000 -0.00762 -0.00761 -1.15075 D37 3.00740 -0.00082 0.00000 -0.01309 -0.01309 2.99431 D38 0.99419 0.00032 0.00000 0.01462 0.01462 1.00881 D39 3.08503 0.00036 0.00000 0.01558 0.01558 3.10061 D40 -1.10261 0.00036 0.00000 0.01548 0.01549 -1.08712 D41 -3.12910 -0.00039 0.00000 0.00208 0.00208 -3.12702 D42 -1.03826 -0.00034 0.00000 0.00304 0.00304 -1.03522 D43 1.05729 -0.00035 0.00000 0.00295 0.00294 1.06023 D44 -1.07914 0.00001 0.00000 0.00442 0.00442 -1.07472 D45 1.01170 0.00005 0.00000 0.00538 0.00538 1.01708 D46 3.10725 0.00005 0.00000 0.00529 0.00529 3.11254 D47 0.12333 0.00182 0.00000 0.05674 0.05674 0.18007 D48 -0.59652 -0.00032 0.00000 -0.01074 -0.01072 -0.60724 Item Value Threshold Converged? Maximum Force 0.004118 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.228324 0.001800 NO RMS Displacement 0.060167 0.001200 NO Predicted change in Energy=-5.211619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606861 1.666431 -0.831876 2 1 0 -1.228696 2.561091 -0.331943 3 1 0 -1.350493 1.726429 -1.887725 4 1 0 -2.690265 1.653294 -0.732125 5 6 0 -1.009744 0.426939 -0.236475 6 1 0 -1.254524 -0.683123 -0.896915 7 6 0 0.494278 0.152075 -0.502387 8 1 0 0.699510 0.506369 -1.517170 9 6 0 1.472707 0.737133 0.493262 10 1 0 1.238920 0.369357 1.492770 11 1 0 1.304465 1.816073 0.510955 12 6 0 2.924304 0.439856 0.134602 13 1 0 3.168294 0.818633 -0.858877 14 1 0 3.598640 0.910286 0.848671 15 1 0 3.117650 -0.631696 0.140864 16 8 0 -1.430330 0.320965 1.054948 17 8 0 -1.063694 -0.896819 1.691099 18 1 0 -0.432469 -1.322860 1.080582 19 8 0 0.561227 -1.268347 -0.490565 20 8 0 -0.512216 -1.667629 -1.292803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092409 0.000000 3 H 1.088183 1.769732 0.000000 4 H 1.088066 1.766473 1.770805 0.000000 5 C 1.499130 2.147477 2.128711 2.138637 0.000000 6 H 2.376715 3.293142 2.607078 2.747244 1.314662 7 C 2.610866 2.966656 2.793014 3.528137 1.551883 8 H 2.671090 3.056898 2.414202 3.663647 2.137297 9 C 3.478984 3.362346 3.823384 4.435230 2.606012 10 H 3.896775 3.771261 4.469279 4.694375 2.837269 11 H 3.209581 2.771720 3.579176 4.186838 2.800697 12 C 4.792706 4.686653 4.900915 5.809220 3.951531 13 H 4.849907 4.758922 4.722505 5.919074 4.242264 14 H 5.522068 5.236619 5.713831 6.526968 4.759030 15 H 5.343091 5.413701 5.444284 6.301997 4.277671 16 O 2.324122 2.642402 3.262058 2.560501 1.362312 17 O 3.637401 4.009622 4.446534 3.875671 2.338972 18 H 3.737988 4.208834 4.353364 4.152233 2.264880 19 O 3.664699 4.230080 3.817776 4.377960 2.325189 20 O 3.539302 4.395301 3.546304 4.010834 2.398036 6 7 8 9 10 6 H 0.000000 7 C 1.977755 0.000000 8 H 2.370202 1.094271 0.000000 9 C 3.374538 1.513583 2.166315 0.000000 10 H 3.610481 2.140644 3.060960 1.090381 0.000000 11 H 3.844022 2.110013 2.488892 1.092122 1.749642 12 C 4.448338 2.528557 2.771729 1.524515 2.165666 13 H 4.670978 2.778803 2.574053 2.170239 3.074830 14 H 5.398076 3.469482 3.763682 2.162380 2.505144 15 H 4.493944 2.812499 3.145102 2.168805 2.521781 16 O 2.202014 2.481518 3.344605 2.986019 2.705352 17 O 2.603824 2.887705 3.920563 3.246220 2.635255 18 H 2.235069 2.353739 3.372799 2.866742 2.413927 19 O 1.950528 1.422048 2.054910 2.412604 2.659880 20 O 1.294991 2.224659 2.498977 3.593442 3.869781 11 12 13 14 15 11 H 0.000000 12 C 2.158586 0.000000 13 H 2.518965 1.090873 0.000000 14 H 2.489527 1.089003 1.763326 0.000000 15 H 3.068580 1.088874 1.762244 1.763534 0.000000 16 O 3.163918 4.452416 5.005771 5.067582 4.735740 17 O 3.789552 4.484810 5.230189 5.070767 4.467343 18 H 3.632399 3.907682 4.616600 4.614170 3.736860 19 O 3.327024 2.982101 3.359752 3.970626 2.709118 20 O 4.323199 4.276523 4.462728 5.303837 4.037881 16 17 18 19 20 16 O 0.000000 17 O 1.422009 0.000000 18 H 1.923160 0.976057 0.000000 19 O 2.980071 2.745553 1.859814 0.000000 20 O 3.210821 3.130806 2.399621 1.398317 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 -1.609033 1.633416 -0.891903 2 1 0 -1.238525 2.543518 -0.414624 3 1 0 -1.343586 1.664061 -1.946769 4 1 0 -2.693219 1.618959 -0.801253 5 6 0 -1.012710 0.413850 -0.255939 6 1 0 -1.247645 -0.715657 -0.886300 7 6 0 0.494581 0.137281 -0.500734 8 1 0 0.707468 0.463080 -1.523457 9 6 0 1.462075 0.754467 0.486166 10 1 0 1.220818 0.414643 1.493760 11 1 0 1.289784 1.832812 0.471368 12 6 0 2.917842 0.452628 0.148852 13 1 0 3.169208 0.803661 -0.852943 14 1 0 3.584153 0.945973 0.854946 15 1 0 3.114997 -0.617547 0.187601 16 8 0 -1.444277 0.343378 1.034286 17 8 0 -1.078863 -0.854209 1.708352 18 1 0 -0.440746 -1.295162 1.115854 19 8 0 0.566557 -1.281946 -0.447500 20 8 0 -0.498322 -1.708248 -1.247243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8687370 1.2506275 1.1618988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.5268205484 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.5147016446 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010481 -0.005594 0.000761 Ang= 1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812713457 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 0.000034933 -0.000066807 0.000032849 2 1 0.000170274 0.000030220 -0.000122336 3 1 -0.000148543 -0.000155734 -0.000031636 4 1 0.000031597 0.000078665 0.000187716 5 6 -0.000153097 -0.000010529 -0.000048634 6 1 0.000089073 0.000100994 -0.000096699 7 6 0.000007645 0.000073542 0.000109820 8 1 0.000069586 -0.000022955 0.000001735 9 6 0.000012820 -0.000015533 0.000007949 10 1 0.000093743 -0.000007017 -0.000018387 11 1 -0.000050016 -0.000007183 0.000024136 12 6 -0.000009918 0.000019874 -0.000012765 13 1 0.000002927 0.000015394 0.000007773 14 1 -0.000005260 -0.000006450 0.000007157 15 1 0.000000583 0.000010210 -0.000013206 16 8 -0.000144568 0.000036170 -0.000130380 17 8 0.000195628 -0.000246317 -0.000203686 18 1 -0.000168435 0.000125125 0.000297203 19 8 -0.000060421 0.000044385 -0.000026617 20 8 0.000031450 0.000003948 0.000028006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297203 RMS 0.000095911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349284 RMS 0.000068449 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 --- -0.07783 0.00088 0.00206 0.00270 0.00434 Eigenvalues --- 0.00667 0.01380 0.02477 0.02917 0.03246 Eigenvalues --- 0.03533 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05091 0.05664 0.06208 0.07055 Eigenvalues --- 0.07362 0.09696 0.10266 0.11830 0.12118 Eigenvalues --- 0.12182 0.13075 0.13761 0.14135 0.14825 Eigenvalues --- 0.15981 0.17512 0.18843 0.19979 0.20701 Eigenvalues --- 0.23154 0.24695 0.27402 0.28081 0.29202 Eigenvalues --- 0.29946 0.31832 0.32368 0.32482 0.32641 Eigenvalues --- 0.32812 0.33047 0.33416 0.33456 0.33754 Eigenvalues --- 0.33877 0.35385 0.41236 0.55501 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73750 0.59767 0.12023 -0.11429 0.10472 A13 R6 A35 D5 D20 1 0.08088 -0.07047 0.06746 -0.05930 -0.05837 RFO step: Lambda0=5.631985073D-08 Lambda=-1.64627134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04264751 RMS(Int)= 0.00237590 Iteration 2 RMS(Cart)= 0.00245881 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 0.00003 0.00000 0.00061 0.00061 2.06497 R2 2.05637 -0.00001 0.00000 0.00045 0.00045 2.05682 R3 2.05615 -0.00002 0.00000 -0.00066 -0.00066 2.05549 R4 2.83295 -0.00015 0.00000 -0.00128 -0.00128 2.83167 R5 2.48435 -0.00006 0.00000 0.00008 0.00008 2.48443 R6 2.93263 0.00003 0.00000 -0.00075 -0.00075 2.93188 R7 2.57440 0.00001 0.00000 -0.00066 -0.00066 2.57373 R8 2.44718 0.00000 0.00000 -0.00177 -0.00177 2.44541 R9 2.06787 0.00000 0.00000 0.00050 0.00050 2.06838 R10 2.86026 0.00003 0.00000 0.00024 0.00024 2.86049 R11 2.68728 -0.00004 0.00000 -0.00119 -0.00119 2.68609 R12 2.06052 -0.00003 0.00000 -0.00028 -0.00028 2.06024 R13 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R14 2.88092 -0.00002 0.00000 -0.00014 -0.00014 2.88077 R15 2.06145 0.00000 0.00000 -0.00005 -0.00005 2.06140 R16 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05790 R17 2.05767 -0.00001 0.00000 -0.00004 -0.00004 2.05763 R18 2.68721 0.00015 0.00000 0.00111 0.00111 2.68832 R19 1.84448 -0.00035 0.00000 -0.00239 -0.00239 1.84209 R20 2.64244 -0.00003 0.00000 -0.00016 -0.00016 2.64228 A1 1.89371 0.00003 0.00000 -0.00192 -0.00192 1.89179 A2 1.88875 0.00001 0.00000 0.00208 0.00207 1.89082 A3 1.93638 0.00001 0.00000 0.00160 0.00160 1.93798 A4 1.90097 0.00004 0.00000 0.00157 0.00157 1.90254 A5 1.91464 -0.00008 0.00000 -0.00369 -0.00369 1.91096 A6 1.92859 -0.00001 0.00000 0.00040 0.00040 1.92899 A7 2.00915 -0.00003 0.00000 -0.00055 -0.00057 2.00858 A8 2.05377 -0.00005 0.00000 -0.00707 -0.00708 2.04669 A9 1.89425 -0.00002 0.00000 0.00339 0.00339 1.89764 A10 1.51559 0.00003 0.00000 0.00009 0.00008 1.51567 A11 1.93163 0.00002 0.00000 0.00167 0.00167 1.93330 A12 2.03517 0.00006 0.00000 0.00211 0.00211 2.03728 A13 2.33059 -0.00003 0.00000 -0.00015 -0.00015 2.33044 A14 1.85805 0.00000 0.00000 -0.00148 -0.00148 1.85658 A15 2.03233 0.00005 0.00000 0.00139 0.00138 2.03371 A16 1.79376 -0.00003 0.00000 0.00099 0.00100 1.79475 A17 1.94296 -0.00004 0.00000 -0.00220 -0.00220 1.94077 A18 1.89893 0.00001 0.00000 0.00116 0.00116 1.90010 A19 1.92857 0.00001 0.00000 0.00038 0.00038 1.92895 A20 1.91135 0.00004 0.00000 0.00175 0.00175 1.91310 A21 1.86810 -0.00002 0.00000 0.00021 0.00021 1.86831 A22 1.96642 0.00000 0.00000 -0.00035 -0.00035 1.96607 A23 1.86016 0.00000 0.00000 -0.00044 -0.00044 1.85972 A24 1.93268 -0.00003 0.00000 -0.00097 -0.00097 1.93171 A25 1.92105 0.00001 0.00000 -0.00015 -0.00015 1.92090 A26 1.93855 0.00000 0.00000 -0.00006 -0.00006 1.93848 A27 1.92955 -0.00001 0.00000 -0.00009 -0.00009 1.92946 A28 1.93865 0.00001 0.00000 0.00012 0.00012 1.93877 A29 1.88460 0.00000 0.00000 -0.00008 -0.00008 1.88452 A30 1.88307 0.00000 0.00000 0.00019 0.00019 1.88326 A31 1.88745 0.00000 0.00000 -0.00007 -0.00007 1.88738 A32 1.99446 0.00022 0.00000 -0.00038 -0.00038 1.99408 A33 1.83457 0.00014 0.00000 0.00113 0.00113 1.83570 A34 1.81760 0.00002 0.00000 0.00005 0.00005 1.81765 A35 1.61838 0.00002 0.00000 0.00103 0.00103 1.61941 D1 -2.97668 0.00014 0.00000 0.13432 0.13432 -2.84236 D2 -1.22794 0.00013 0.00000 0.13006 0.13006 -1.09788 D3 1.13116 0.00016 0.00000 0.12980 0.12980 1.26096 D4 -0.88461 0.00013 0.00000 0.13056 0.13056 -0.75405 D5 0.86413 0.00012 0.00000 0.12629 0.12630 0.99042 D6 -3.05996 0.00015 0.00000 0.12604 0.12604 -2.93392 D7 1.21154 0.00012 0.00000 0.13041 0.13040 1.34194 D8 2.96028 0.00011 0.00000 0.12614 0.12614 3.08642 D9 -0.96381 0.00014 0.00000 0.12589 0.12588 -0.83793 D10 2.31183 -0.00002 0.00000 -0.00792 -0.00792 2.30392 D11 0.23149 0.00003 0.00000 0.00009 0.00009 0.23158 D12 -1.81569 -0.00006 0.00000 -0.00244 -0.00244 -1.81813 D13 -0.61668 0.00002 0.00000 0.00418 0.00417 -0.61250 D14 1.56113 0.00001 0.00000 0.00106 0.00105 1.56218 D15 -2.61164 0.00002 0.00000 0.00302 0.00302 -2.60862 D16 1.42202 -0.00001 0.00000 0.00215 0.00215 1.42418 D17 -2.68335 -0.00002 0.00000 -0.00097 -0.00097 -2.68432 D18 -0.57294 0.00000 0.00000 0.00100 0.00100 -0.57194 D19 -2.91373 0.00003 0.00000 0.00437 0.00437 -2.90936 D20 -0.73592 0.00002 0.00000 0.00125 0.00125 -0.73467 D21 1.37449 0.00004 0.00000 0.00322 0.00322 1.37771 D22 3.01842 0.00001 0.00000 0.00447 0.00447 3.02289 D23 0.79789 0.00005 0.00000 0.00153 0.00153 0.79942 D24 -0.89628 -0.00002 0.00000 -0.00043 -0.00043 -0.89671 D25 0.23042 -0.00004 0.00000 -0.00145 -0.00145 0.22896 D26 1.00299 0.00005 0.00000 0.01496 0.01496 1.01795 D27 -1.00698 0.00003 0.00000 0.01448 0.01448 -0.99250 D28 -3.12098 0.00003 0.00000 0.01474 0.01474 -3.10624 D29 3.13691 0.00006 0.00000 0.01220 0.01220 -3.13408 D30 1.12694 0.00004 0.00000 0.01172 0.01172 1.13866 D31 -0.98706 0.00004 0.00000 0.01198 0.01198 -0.97508 D32 -1.03412 0.00004 0.00000 0.01245 0.01245 -1.02167 D33 -3.04409 0.00003 0.00000 0.01198 0.01198 -3.03211 D34 1.12509 0.00003 0.00000 0.01224 0.01224 1.13733 D35 0.81426 -0.00002 0.00000 -0.00232 -0.00232 0.81194 D36 -1.15075 -0.00001 0.00000 -0.00157 -0.00157 -1.15232 D37 2.99431 0.00003 0.00000 0.00016 0.00016 2.99447 D38 1.00881 0.00000 0.00000 0.00732 0.00732 1.01613 D39 3.10061 -0.00001 0.00000 0.00712 0.00712 3.10773 D40 -1.08712 -0.00001 0.00000 0.00704 0.00704 -1.08007 D41 -3.12702 0.00003 0.00000 0.00862 0.00862 -3.11841 D42 -1.03522 0.00002 0.00000 0.00842 0.00842 -1.02680 D43 1.06023 0.00002 0.00000 0.00834 0.00834 1.06858 D44 -1.07472 0.00001 0.00000 0.00739 0.00739 -1.06733 D45 1.01708 0.00001 0.00000 0.00719 0.00719 1.02428 D46 3.11254 0.00001 0.00000 0.00712 0.00712 3.11966 D47 0.18007 0.00012 0.00000 0.00639 0.00639 0.18646 D48 -0.60724 0.00001 0.00000 0.00199 0.00199 -0.60525 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.196657 0.001800 NO RMS Displacement 0.042634 0.001200 NO Predicted change in Energy=-9.478615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597628 1.664497 -0.837808 2 1 0 -1.124629 2.559264 -0.425826 3 1 0 -1.440126 1.657718 -1.914751 4 1 0 -2.665159 1.718117 -0.636239 5 6 0 -1.011702 0.422114 -0.239029 6 1 0 -1.251958 -0.684964 -0.906191 7 6 0 0.493619 0.149959 -0.497963 8 1 0 0.703099 0.511945 -1.509445 9 6 0 1.467801 0.731377 0.504152 10 1 0 1.240930 0.348701 1.499490 11 1 0 1.289114 1.808291 0.536629 12 6 0 2.921500 0.453332 0.138957 13 1 0 3.161806 0.854374 -0.846622 14 1 0 3.592300 0.914694 0.862203 15 1 0 3.123725 -0.616464 0.123421 16 8 0 -1.441266 0.312810 1.048786 17 8 0 -1.078056 -0.906969 1.684395 18 1 0 -0.438525 -1.328407 1.081393 19 8 0 0.562933 -1.269765 -0.494285 20 8 0 -0.507073 -1.666169 -1.302373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092733 0.000000 3 H 1.088420 1.768961 0.000000 4 H 1.087716 1.767776 1.771707 0.000000 5 C 1.498453 2.148268 2.125631 2.138064 0.000000 6 H 2.375739 3.282069 2.557491 2.800859 1.314706 7 C 2.604349 2.903219 2.831960 3.529322 1.551485 8 H 2.659477 2.950650 2.463835 3.682730 2.136017 9 C 3.473964 3.305560 3.894258 4.399489 2.606894 10 H 3.905342 3.766869 4.534163 4.657700 2.846434 11 H 3.200474 2.704891 3.671606 4.125533 2.795869 12 C 4.779488 4.596204 4.969109 5.780256 3.951445 13 H 4.827898 4.632197 4.792081 5.894390 4.239597 14 H 5.512495 5.158784 5.795590 6.484335 4.759430 15 H 5.330847 5.332489 5.491338 6.287967 4.279225 16 O 2.326101 2.705788 3.254432 2.512392 1.361962 17 O 3.639217 4.058321 4.434249 3.846468 2.338894 18 H 3.739562 4.225687 4.347071 4.146018 2.266356 19 O 3.660045 4.184975 3.821011 4.400928 2.325314 20 O 3.535317 4.359357 3.506254 4.068717 2.397140 6 7 8 9 10 6 H 0.000000 7 C 1.977571 0.000000 8 H 2.370391 1.094538 0.000000 9 C 3.375230 1.513708 2.165062 0.000000 10 H 3.615281 2.141913 3.060981 1.090233 0.000000 11 H 3.841236 2.110274 2.492057 1.092121 1.749236 12 C 4.450371 2.528301 2.764411 1.524440 2.164789 13 H 4.674871 2.781544 2.569403 2.170109 3.074038 14 H 5.399347 3.469393 3.759575 2.162244 2.501084 15 H 4.495708 2.809089 3.130334 2.168806 2.523891 16 O 2.203027 2.482485 3.344025 2.989062 2.720036 17 O 2.605890 2.889627 3.922556 3.249391 2.643595 18 H 2.241914 2.355594 3.376779 2.865309 2.409993 19 O 1.950766 1.421420 2.055404 2.412516 2.655984 20 O 1.294054 2.224137 2.500315 3.593312 3.868547 11 12 13 14 15 11 H 0.000000 12 C 2.158411 0.000000 13 H 2.516012 1.090847 0.000000 14 H 2.491823 1.088996 1.763249 0.000000 15 H 3.068547 1.088853 1.762328 1.763464 0.000000 16 O 3.154955 4.458840 5.007408 5.072855 4.749631 17 O 3.780674 4.498360 5.242596 5.080027 4.491770 18 H 3.622206 3.918232 4.630784 4.618127 3.756887 19 O 3.326342 2.988795 3.374944 3.973535 2.714041 20 O 4.322047 4.280751 4.474542 5.305761 4.039488 16 17 18 19 20 16 O 0.000000 17 O 1.422597 0.000000 18 H 1.923576 0.974793 0.000000 19 O 2.983693 2.751566 1.867918 0.000000 20 O 3.212012 3.134197 2.408551 1.398233 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 -1.585526 1.646475 -0.893772 2 1 0 -1.112011 2.550523 -0.503201 3 1 0 -1.419484 1.608867 -1.968795 4 1 0 -2.654389 1.710037 -0.702415 5 6 0 -1.009689 0.419013 -0.255721 6 1 0 -1.249344 -0.705357 -0.893538 7 6 0 0.496472 0.133626 -0.494762 8 1 0 0.715540 0.466261 -1.514260 9 6 0 1.465114 0.738973 0.498515 10 1 0 1.228696 0.385274 1.502314 11 1 0 1.290768 1.817087 0.499375 12 6 0 2.920476 0.444928 0.153005 13 1 0 3.170330 0.817205 -0.841445 14 1 0 3.587457 0.923674 0.868443 15 1 0 3.118255 -0.625691 0.169069 16 8 0 -1.449955 0.347595 1.031137 17 8 0 -1.097023 -0.855340 1.703570 18 1 0 -0.454514 -1.296099 1.117792 19 8 0 0.559700 -1.285705 -0.450768 20 8 0 -0.505519 -1.700285 -1.256055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8668579 1.2499623 1.1616239 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4593693843 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4472170766 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001507 0.001170 0.003309 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812774007 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 -0.000022234 0.000170623 -0.000044961 2 1 -0.000066716 -0.000038139 0.000004787 3 1 0.000001265 0.000120658 -0.000031802 4 1 -0.000049098 0.000001545 -0.000057866 5 6 0.000169647 0.000025778 -0.000020435 6 1 0.000061284 -0.000238592 0.000144333 7 6 0.000018499 0.000060320 -0.000008260 8 1 -0.000025226 -0.000067823 -0.000025538 9 6 -0.000010527 0.000057918 -0.000036338 10 1 -0.000126397 -0.000100895 0.000026700 11 1 -0.000010205 0.000004934 0.000047523 12 6 0.000018885 0.000042509 -0.000027538 13 1 0.000001257 -0.000005961 -0.000014561 14 1 0.000012684 0.000006093 -0.000002478 15 1 -0.000001905 -0.000019922 0.000007039 16 8 0.000056984 -0.000216326 0.000208984 17 8 -0.000419458 0.000496999 0.000376867 18 1 0.000416984 -0.000211825 -0.000563784 19 8 0.000066502 -0.000115175 0.000148350 20 8 -0.000092226 0.000027282 -0.000131022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563784 RMS 0.000157029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713153 RMS 0.000116184 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07774 0.00129 0.00199 0.00253 0.00431 Eigenvalues --- 0.00660 0.01384 0.02477 0.02917 0.03252 Eigenvalues --- 0.03536 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05093 0.05666 0.06208 0.07054 Eigenvalues --- 0.07363 0.09700 0.10267 0.11829 0.12119 Eigenvalues --- 0.12183 0.13082 0.13762 0.14136 0.14827 Eigenvalues --- 0.15982 0.17513 0.18841 0.19978 0.20714 Eigenvalues --- 0.23148 0.24723 0.27400 0.28083 0.29215 Eigenvalues --- 0.29938 0.31837 0.32368 0.32480 0.32640 Eigenvalues --- 0.32811 0.33047 0.33418 0.33457 0.33756 Eigenvalues --- 0.33879 0.35414 0.41301 0.55478 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73788 0.59735 0.11999 -0.11399 0.10372 A13 R6 A35 D20 D5 1 0.08033 -0.07033 0.06804 -0.05887 -0.05807 RFO step: Lambda0=2.847266721D-07 Lambda=-1.47795695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00819103 RMS(Int)= 0.00008331 Iteration 2 RMS(Cart)= 0.00008597 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06497 -0.00006 0.00000 -0.00024 -0.00024 2.06472 R2 2.05682 0.00003 0.00000 -0.00005 -0.00005 2.05677 R3 2.05549 0.00004 0.00000 0.00021 0.00021 2.05570 R4 2.83167 0.00032 0.00000 0.00085 0.00085 2.83252 R5 2.48443 0.00013 0.00000 -0.00048 -0.00048 2.48395 R6 2.93188 -0.00008 0.00000 0.00013 0.00013 2.93202 R7 2.57373 0.00000 0.00000 0.00046 0.00046 2.57420 R8 2.44541 -0.00002 0.00000 0.00144 0.00144 2.44685 R9 2.06838 0.00000 0.00000 -0.00019 -0.00019 2.06819 R10 2.86049 -0.00008 0.00000 -0.00018 -0.00018 2.86032 R11 2.68609 0.00011 0.00000 0.00079 0.00079 2.68688 R12 2.06024 0.00009 0.00000 0.00022 0.00022 2.06046 R13 2.06381 0.00001 0.00000 -0.00001 -0.00001 2.06380 R14 2.88077 0.00004 0.00000 0.00001 0.00001 2.88079 R15 2.06140 0.00001 0.00000 0.00003 0.00003 2.06143 R16 2.05790 0.00001 0.00000 0.00002 0.00002 2.05792 R17 2.05763 0.00002 0.00000 0.00010 0.00010 2.05773 R18 2.68832 -0.00033 0.00000 -0.00099 -0.00099 2.68733 R19 1.84209 0.00071 0.00000 0.00172 0.00172 1.84381 R20 2.64228 0.00008 0.00000 0.00017 0.00017 2.64245 A1 1.89179 -0.00007 0.00000 0.00020 0.00020 1.89199 A2 1.89082 -0.00002 0.00000 -0.00053 -0.00053 1.89030 A3 1.93798 -0.00002 0.00000 -0.00058 -0.00058 1.93740 A4 1.90254 -0.00008 0.00000 -0.00054 -0.00054 1.90199 A5 1.91096 0.00015 0.00000 0.00147 0.00147 1.91243 A6 1.92899 0.00002 0.00000 -0.00004 -0.00004 1.92895 A7 2.00858 0.00005 0.00000 0.00107 0.00107 2.00965 A8 2.04669 0.00013 0.00000 0.00168 0.00167 2.04837 A9 1.89764 0.00005 0.00000 -0.00087 -0.00087 1.89678 A10 1.51567 -0.00006 0.00000 0.00024 0.00024 1.51591 A11 1.93330 -0.00003 0.00000 -0.00087 -0.00087 1.93243 A12 2.03728 -0.00017 0.00000 -0.00106 -0.00106 2.03622 A13 2.33044 0.00008 0.00000 0.00020 0.00020 2.33064 A14 1.85658 0.00002 0.00000 0.00055 0.00055 1.85713 A15 2.03371 -0.00014 0.00000 -0.00080 -0.00080 2.03291 A16 1.79475 0.00006 0.00000 -0.00022 -0.00022 1.79453 A17 1.94077 0.00010 0.00000 0.00147 0.00147 1.94223 A18 1.90010 -0.00002 0.00000 -0.00062 -0.00062 1.89948 A19 1.92895 -0.00002 0.00000 -0.00051 -0.00051 1.92844 A20 1.91310 -0.00012 0.00000 -0.00171 -0.00171 1.91139 A21 1.86831 0.00004 0.00000 0.00059 0.00059 1.86889 A22 1.96607 0.00001 0.00000 0.00010 0.00010 1.96617 A23 1.85972 0.00000 0.00000 -0.00006 -0.00006 1.85966 A24 1.93171 0.00008 0.00000 0.00062 0.00062 1.93232 A25 1.92090 -0.00002 0.00000 0.00045 0.00045 1.92135 A26 1.93848 0.00000 0.00000 -0.00003 -0.00003 1.93846 A27 1.92946 0.00002 0.00000 0.00027 0.00027 1.92973 A28 1.93877 -0.00002 0.00000 -0.00018 -0.00018 1.93859 A29 1.88452 -0.00001 0.00000 0.00001 0.00001 1.88452 A30 1.88326 0.00000 0.00000 -0.00001 -0.00001 1.88324 A31 1.88738 0.00000 0.00000 -0.00006 -0.00006 1.88731 A32 1.99408 -0.00047 0.00000 -0.00044 -0.00044 1.99364 A33 1.83570 -0.00029 0.00000 -0.00066 -0.00066 1.83504 A34 1.81765 -0.00005 0.00000 -0.00020 -0.00020 1.81745 A35 1.61941 -0.00005 0.00000 -0.00089 -0.00089 1.61852 D1 -2.84236 -0.00004 0.00000 -0.02681 -0.02681 -2.86916 D2 -1.09788 0.00000 0.00000 -0.02490 -0.02490 -1.12278 D3 1.26096 -0.00008 0.00000 -0.02574 -0.02574 1.23522 D4 -0.75405 -0.00004 0.00000 -0.02597 -0.02597 -0.78003 D5 0.99042 0.00000 0.00000 -0.02406 -0.02406 0.96636 D6 -2.93392 -0.00008 0.00000 -0.02491 -0.02491 -2.95883 D7 1.34194 -0.00002 0.00000 -0.02573 -0.02573 1.31621 D8 3.08642 0.00002 0.00000 -0.02383 -0.02383 3.06259 D9 -0.83793 -0.00006 0.00000 -0.02467 -0.02467 -0.86260 D10 2.30392 0.00003 0.00000 -0.00107 -0.00107 2.30285 D11 0.23158 -0.00010 0.00000 -0.00328 -0.00328 0.22830 D12 -1.81813 0.00011 0.00000 -0.00212 -0.00212 -1.82024 D13 -0.61250 -0.00002 0.00000 -0.00137 -0.00137 -0.61388 D14 1.56218 0.00003 0.00000 0.00045 0.00045 1.56263 D15 -2.60862 -0.00003 0.00000 -0.00080 -0.00080 -2.60942 D16 1.42418 0.00003 0.00000 0.00032 0.00032 1.42450 D17 -2.68432 0.00009 0.00000 0.00214 0.00214 -2.68218 D18 -0.57194 0.00003 0.00000 0.00089 0.00089 -0.57105 D19 -2.90936 -0.00005 0.00000 -0.00069 -0.00069 -2.91005 D20 -0.73467 0.00001 0.00000 0.00114 0.00114 -0.73354 D21 1.37771 -0.00006 0.00000 -0.00011 -0.00011 1.37760 D22 3.02289 0.00005 0.00000 0.00196 0.00196 3.02485 D23 0.79942 -0.00004 0.00000 0.00184 0.00184 0.80126 D24 -0.89671 0.00012 0.00000 0.00250 0.00250 -0.89421 D25 0.22896 0.00013 0.00000 0.00403 0.00403 0.23299 D26 1.01795 -0.00002 0.00000 0.00477 0.00477 1.02271 D27 -0.99250 0.00002 0.00000 0.00539 0.00539 -0.98711 D28 -3.10624 0.00001 0.00000 0.00437 0.00437 -3.10187 D29 -3.13408 -0.00001 0.00000 0.00612 0.00612 -3.12796 D30 1.13866 0.00002 0.00000 0.00674 0.00674 1.14540 D31 -0.97508 0.00001 0.00000 0.00573 0.00573 -0.96935 D32 -1.02167 0.00001 0.00000 0.00597 0.00597 -1.01570 D33 -3.03211 0.00005 0.00000 0.00659 0.00659 -3.02552 D34 1.13733 0.00004 0.00000 0.00558 0.00558 1.14291 D35 0.81194 0.00004 0.00000 0.00103 0.00103 0.81298 D36 -1.15232 0.00000 0.00000 0.00076 0.00076 -1.15156 D37 2.99447 -0.00010 0.00000 -0.00033 -0.00033 2.99413 D38 1.01613 0.00003 0.00000 -0.00066 -0.00066 1.01546 D39 3.10773 0.00004 0.00000 -0.00049 -0.00049 3.10724 D40 -1.08007 0.00004 0.00000 -0.00051 -0.00051 -1.08058 D41 -3.11841 -0.00005 0.00000 -0.00236 -0.00236 -3.12077 D42 -1.02680 -0.00004 0.00000 -0.00219 -0.00219 -1.02899 D43 1.06858 -0.00005 0.00000 -0.00220 -0.00220 1.06637 D44 -1.06733 -0.00001 0.00000 -0.00178 -0.00178 -1.06911 D45 1.02428 0.00000 0.00000 -0.00161 -0.00161 1.02267 D46 3.11966 0.00000 0.00000 -0.00162 -0.00162 3.11803 D47 0.18646 -0.00009 0.00000 -0.00667 -0.00667 0.17979 D48 -0.60525 -0.00003 0.00000 -0.00214 -0.00213 -0.60739 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.038206 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-7.293267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597551 1.665479 -0.838559 2 1 0 -1.141040 2.560564 -0.409366 3 1 0 -1.420567 1.670713 -1.912455 4 1 0 -2.669200 1.707643 -0.656457 5 6 0 -1.011193 0.423116 -0.239032 6 1 0 -1.253706 -0.685372 -0.902526 7 6 0 0.493650 0.147987 -0.498024 8 1 0 0.703697 0.506705 -1.510446 9 6 0 1.468103 0.729034 0.503900 10 1 0 1.241840 0.342859 1.498151 11 1 0 1.287572 1.805528 0.539761 12 6 0 2.921832 0.453946 0.136563 13 1 0 3.160188 0.856583 -0.848858 14 1 0 3.592967 0.915372 0.859471 15 1 0 3.125679 -0.615570 0.119405 16 8 0 -1.439152 0.316789 1.049824 17 8 0 -1.073904 -0.900726 1.687431 18 1 0 -0.438967 -1.325693 1.080593 19 8 0 0.560409 -1.272267 -0.491250 20 8 0 -0.509956 -1.668232 -1.299232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092605 0.000000 3 H 1.088396 1.768968 0.000000 4 H 1.087828 1.767428 1.771435 0.000000 5 C 1.498904 2.148152 2.127071 2.138513 0.000000 6 H 2.376725 3.285118 2.568840 2.791182 1.314452 7 C 2.606121 2.915578 2.825515 3.530049 1.551556 8 H 2.662692 2.972165 2.455407 3.680758 2.136429 9 C 3.475250 3.316050 3.882003 4.406970 2.606231 10 H 3.907899 3.772924 4.525908 4.669176 2.846120 11 H 3.200517 2.714604 3.655893 4.134798 2.793188 12 C 4.779486 4.608992 4.953324 5.784485 3.951038 13 H 4.826022 4.647285 4.772563 5.894326 4.237947 14 H 5.512481 5.169858 5.778377 6.491569 4.758920 15 H 5.331958 5.345308 5.479406 6.291256 4.280310 16 O 2.325950 2.693071 3.257078 2.521683 1.362206 17 O 3.638713 4.047418 4.437528 3.852579 2.338322 18 H 3.737990 4.220886 4.347450 4.146373 2.264329 19 O 3.661661 4.194309 3.821678 4.397446 2.325483 20 O 3.536766 4.367247 3.514799 4.058574 2.397708 6 7 8 9 10 6 H 0.000000 7 C 1.977716 0.000000 8 H 2.371084 1.094439 0.000000 9 C 3.374437 1.513614 2.165950 0.000000 10 H 3.612237 2.140672 3.060735 1.090348 0.000000 11 H 3.839644 2.110628 2.496237 1.092116 1.749286 12 C 4.451164 2.528315 2.763249 1.524446 2.165325 13 H 4.675784 2.781297 2.567968 2.170109 3.074479 14 H 5.399746 3.469502 3.759176 2.162452 2.502695 15 H 4.497580 2.809237 3.127605 2.168721 2.523564 16 O 2.202360 2.481946 3.344078 2.986656 2.718344 17 O 2.605107 2.886735 3.920095 3.243249 2.635337 18 H 2.237536 2.352348 3.372958 2.862061 2.404898 19 O 1.950540 1.421838 2.055245 2.412351 2.651545 20 O 1.294818 2.224368 2.499583 3.593172 3.865052 11 12 13 14 15 11 H 0.000000 12 C 2.158738 0.000000 13 H 2.517032 1.090864 0.000000 14 H 2.491875 1.089006 1.763276 0.000000 15 H 3.068722 1.088904 1.762373 1.763474 0.000000 16 O 3.148258 4.457694 5.005027 5.071170 4.751069 17 O 3.770613 4.495134 5.239125 5.075768 4.491828 18 H 3.616349 3.918326 4.630230 4.618200 3.759635 19 O 3.326344 2.991701 3.379161 3.975754 2.717491 20 O 4.322038 4.282792 4.477441 5.307447 4.042087 16 17 18 19 20 16 O 0.000000 17 O 1.422073 0.000000 18 H 1.923295 0.975703 0.000000 19 O 2.982994 2.748759 1.863410 0.000000 20 O 3.212753 3.134846 2.405398 1.398322 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 -1.587840 1.643611 -0.897526 2 1 0 -1.132031 2.549726 -0.491348 3 1 0 -1.402434 1.616622 -1.969674 4 1 0 -2.660752 1.694092 -0.725240 5 6 0 -1.009914 0.417895 -0.256953 6 1 0 -1.250535 -0.709043 -0.889327 7 6 0 0.496082 0.131084 -0.495785 8 1 0 0.715125 0.459148 -1.516663 9 6 0 1.464390 0.738794 0.496230 10 1 0 1.229192 0.382793 1.499627 11 1 0 1.286803 1.816371 0.498859 12 6 0 2.920122 0.448964 0.148698 13 1 0 3.167393 0.821648 -0.846264 14 1 0 3.586952 0.929698 0.862958 15 1 0 3.120899 -0.621150 0.164741 16 8 0 -1.448272 0.350880 1.031051 17 8 0 -1.091672 -0.848265 1.707202 18 1 0 -0.453275 -1.292728 1.118222 19 8 0 0.558539 -1.288528 -0.446550 20 8 0 -0.506643 -1.705243 -1.250938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661324 1.2506152 1.1619164 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4927479098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4806034124 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001471 -0.000424 -0.000316 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812781206 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.000004302 -0.000025091 -0.000002100 2 1 0.000001466 0.000003776 0.000003691 3 1 0.000002968 -0.000008715 0.000002825 4 1 0.000003206 -0.000005144 0.000003923 5 6 -0.000014343 0.000027913 0.000021823 6 1 -0.000005193 -0.000006010 -0.000021554 7 6 -0.000004255 0.000003284 -0.000007973 8 1 0.000000748 -0.000000104 0.000001266 9 6 -0.000001713 0.000006304 0.000001754 10 1 0.000024988 0.000013777 -0.000005870 11 1 0.000000393 -0.000001012 0.000000261 12 6 0.000000960 -0.000000058 0.000001418 13 1 -0.000001363 0.000001527 0.000000796 14 1 -0.000000896 0.000002473 -0.000000754 15 1 0.000000707 0.000003491 0.000000007 16 8 -0.000010334 0.000037807 -0.000045568 17 8 0.000040810 -0.000065997 0.000008294 18 1 -0.000047723 0.000000579 0.000026957 19 8 0.000002121 0.000011136 -0.000005779 20 8 0.000003151 0.000000064 0.000016584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065997 RMS 0.000016827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068152 RMS 0.000015789 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 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07794 0.00116 0.00190 0.00246 0.00407 Eigenvalues --- 0.00658 0.01383 0.02481 0.02924 0.03258 Eigenvalues --- 0.03537 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05099 0.05717 0.06219 0.07063 Eigenvalues --- 0.07363 0.09709 0.10266 0.11829 0.12120 Eigenvalues --- 0.12184 0.13125 0.13762 0.14138 0.14839 Eigenvalues --- 0.15984 0.17513 0.18853 0.19979 0.20719 Eigenvalues --- 0.23158 0.24720 0.27401 0.28083 0.29218 Eigenvalues --- 0.29944 0.31839 0.32368 0.32481 0.32641 Eigenvalues --- 0.32812 0.33047 0.33418 0.33457 0.33755 Eigenvalues --- 0.33878 0.35417 0.41330 0.55540 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73764 0.59738 0.12035 -0.11416 0.10537 A13 R6 A35 D20 D5 1 0.08060 -0.07045 0.06761 -0.05926 -0.05767 RFO step: Lambda0=9.084851621D-11 Lambda=-2.10256906D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064249 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00001 0.00000 0.00002 0.00002 2.06474 R2 2.05677 0.00000 0.00000 -0.00001 -0.00001 2.05676 R3 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05569 R4 2.83252 -0.00003 0.00000 -0.00008 -0.00008 2.83244 R5 2.48395 0.00001 0.00000 -0.00007 -0.00007 2.48388 R6 2.93202 0.00002 0.00000 0.00001 0.00001 2.93202 R7 2.57420 0.00000 0.00000 -0.00008 -0.00008 2.57412 R8 2.44685 -0.00001 0.00000 0.00019 0.00019 2.44704 R9 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R10 2.86032 0.00002 0.00000 0.00003 0.00003 2.86034 R11 2.68688 -0.00001 0.00000 -0.00007 -0.00007 2.68682 R12 2.06046 -0.00001 0.00000 -0.00005 -0.00005 2.06041 R13 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R14 2.88079 0.00000 0.00000 0.00002 0.00002 2.88080 R15 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R17 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 R18 2.68733 0.00007 0.00000 0.00025 0.00025 2.68757 R19 1.84381 -0.00005 0.00000 -0.00018 -0.00018 1.84363 R20 2.64245 0.00000 0.00000 0.00000 0.00000 2.64244 A1 1.89199 0.00000 0.00000 0.00004 0.00004 1.89204 A2 1.89030 0.00000 0.00000 -0.00001 -0.00001 1.89029 A3 1.93740 0.00000 0.00000 -0.00001 -0.00001 1.93739 A4 1.90199 0.00001 0.00000 0.00004 0.00004 1.90203 A5 1.91243 -0.00001 0.00000 -0.00006 -0.00006 1.91236 A6 1.92895 0.00000 0.00000 0.00000 0.00000 1.92894 A7 2.00965 0.00000 0.00000 -0.00024 -0.00024 2.00942 A8 2.04837 -0.00003 0.00000 -0.00007 -0.00007 2.04830 A9 1.89678 0.00000 0.00000 -0.00003 -0.00003 1.89674 A10 1.51591 0.00001 0.00000 -0.00002 -0.00002 1.51589 A11 1.93243 -0.00001 0.00000 0.00004 0.00004 1.93247 A12 2.03622 0.00003 0.00000 0.00031 0.00031 2.03653 A13 2.33064 -0.00001 0.00000 -0.00008 -0.00008 2.33056 A14 1.85713 -0.00001 0.00000 -0.00015 -0.00015 1.85698 A15 2.03291 0.00003 0.00000 0.00025 0.00025 2.03316 A16 1.79453 -0.00001 0.00000 0.00000 0.00000 1.79453 A17 1.94223 -0.00002 0.00000 -0.00017 -0.00017 1.94206 A18 1.89948 0.00001 0.00000 -0.00003 -0.00003 1.89944 A19 1.92844 0.00000 0.00000 0.00010 0.00010 1.92854 A20 1.91139 0.00002 0.00000 0.00020 0.00020 1.91159 A21 1.86889 0.00000 0.00000 -0.00002 -0.00002 1.86888 A22 1.96617 -0.00001 0.00000 -0.00006 -0.00006 1.96611 A23 1.85966 0.00000 0.00000 0.00004 0.00004 1.85970 A24 1.93232 -0.00001 0.00000 -0.00013 -0.00013 1.93220 A25 1.92135 0.00000 0.00000 -0.00003 -0.00003 1.92132 A26 1.93846 0.00000 0.00000 0.00002 0.00002 1.93847 A27 1.92973 0.00000 0.00000 -0.00002 -0.00002 1.92971 A28 1.93859 0.00000 0.00000 -0.00001 -0.00001 1.93858 A29 1.88452 0.00000 0.00000 0.00000 0.00000 1.88453 A30 1.88324 0.00000 0.00000 0.00000 0.00000 1.88325 A31 1.88731 0.00000 0.00000 0.00000 0.00000 1.88732 A32 1.99364 0.00005 0.00000 0.00018 0.00018 1.99383 A33 1.83504 0.00002 0.00000 0.00005 0.00005 1.83508 A34 1.81745 0.00001 0.00000 0.00004 0.00004 1.81749 A35 1.61852 0.00001 0.00000 0.00008 0.00008 1.61860 D1 -2.86916 0.00000 0.00000 -0.00068 -0.00068 -2.86984 D2 -1.12278 -0.00001 0.00000 -0.00089 -0.00089 -1.12367 D3 1.23522 0.00001 0.00000 -0.00053 -0.00053 1.23469 D4 -0.78003 0.00000 0.00000 -0.00067 -0.00067 -0.78070 D5 0.96636 -0.00001 0.00000 -0.00088 -0.00088 0.96548 D6 -2.95883 0.00001 0.00000 -0.00052 -0.00052 -2.95935 D7 1.31621 0.00000 0.00000 -0.00066 -0.00066 1.31554 D8 3.06259 -0.00001 0.00000 -0.00087 -0.00087 3.06172 D9 -0.86260 0.00001 0.00000 -0.00051 -0.00051 -0.86311 D10 2.30285 -0.00001 0.00000 0.00068 0.00068 2.30353 D11 0.22830 0.00002 0.00000 0.00082 0.00082 0.22912 D12 -1.82024 -0.00002 0.00000 0.00049 0.00049 -1.81976 D13 -0.61388 0.00000 0.00000 -0.00014 -0.00014 -0.61402 D14 1.56263 -0.00001 0.00000 -0.00032 -0.00032 1.56231 D15 -2.60942 0.00000 0.00000 -0.00005 -0.00005 -2.60947 D16 1.42450 0.00000 0.00000 -0.00044 -0.00044 1.42405 D17 -2.68218 -0.00001 0.00000 -0.00061 -0.00061 -2.68279 D18 -0.57105 0.00000 0.00000 -0.00035 -0.00035 -0.57140 D19 -2.91005 0.00000 0.00000 -0.00036 -0.00036 -2.91041 D20 -0.73354 -0.00001 0.00000 -0.00054 -0.00054 -0.73407 D21 1.37760 0.00000 0.00000 -0.00027 -0.00027 1.37733 D22 3.02485 -0.00003 0.00000 0.00030 0.00030 3.02514 D23 0.80126 -0.00002 0.00000 0.00060 0.00060 0.80185 D24 -0.89421 -0.00004 0.00000 0.00046 0.00046 -0.89375 D25 0.23299 -0.00002 0.00000 -0.00088 -0.00088 0.23211 D26 1.02271 0.00001 0.00000 -0.00001 -0.00001 1.02271 D27 -0.98711 0.00000 0.00000 -0.00015 -0.00015 -0.98726 D28 -3.10187 0.00000 0.00000 -0.00006 -0.00006 -3.10193 D29 -3.12796 0.00001 0.00000 -0.00016 -0.00016 -3.12812 D30 1.14540 0.00000 0.00000 -0.00030 -0.00030 1.14511 D31 -0.96935 0.00000 0.00000 -0.00022 -0.00022 -0.96957 D32 -1.01570 0.00000 0.00000 -0.00025 -0.00025 -1.01595 D33 -3.02552 -0.00001 0.00000 -0.00039 -0.00039 -3.02591 D34 1.14291 -0.00001 0.00000 -0.00031 -0.00031 1.14260 D35 0.81298 -0.00001 0.00000 -0.00001 -0.00001 0.81296 D36 -1.15156 0.00000 0.00000 0.00017 0.00017 -1.15139 D37 2.99413 0.00002 0.00000 0.00034 0.00034 2.99448 D38 1.01546 -0.00001 0.00000 -0.00015 -0.00015 1.01532 D39 3.10724 -0.00001 0.00000 -0.00014 -0.00014 3.10710 D40 -1.08058 -0.00001 0.00000 -0.00016 -0.00016 -1.08074 D41 -3.12077 0.00001 0.00000 -0.00002 -0.00002 -3.12079 D42 -1.02899 0.00001 0.00000 -0.00002 -0.00002 -1.02901 D43 1.06637 0.00001 0.00000 -0.00003 -0.00003 1.06634 D44 -1.06911 0.00000 0.00000 -0.00007 -0.00007 -1.06918 D45 1.02267 0.00000 0.00000 -0.00007 -0.00007 1.02260 D46 3.11803 0.00000 0.00000 -0.00008 -0.00008 3.11795 D47 0.17979 -0.00004 0.00000 -0.00264 -0.00264 0.17716 D48 -0.60739 0.00001 0.00000 0.00036 0.00036 -0.60702 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003514 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.050830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597454 1.665439 -0.838412 2 1 0 -1.141620 2.560531 -0.408488 3 1 0 -1.419528 1.671071 -1.912145 4 1 0 -2.669265 1.707162 -0.657195 5 6 0 -1.011185 0.423097 -0.238863 6 1 0 -1.253568 -0.685148 -0.902739 7 6 0 0.493699 0.148062 -0.497746 8 1 0 0.703617 0.506744 -1.510215 9 6 0 1.468364 0.729340 0.503860 10 1 0 1.242443 0.343557 1.498311 11 1 0 1.287959 1.805864 0.539360 12 6 0 2.921994 0.453996 0.136294 13 1 0 3.160157 0.856185 -0.849355 14 1 0 3.593317 0.915694 0.858854 15 1 0 3.125759 -0.615538 0.119562 16 8 0 -1.439675 0.316541 1.049753 17 8 0 -1.074307 -0.900885 1.687750 18 1 0 -0.440827 -1.326851 1.080244 19 8 0 0.560550 -1.272153 -0.490954 20 8 0 -0.509726 -1.668254 -1.298985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092616 0.000000 3 H 1.088389 1.768998 0.000000 4 H 1.087823 1.767426 1.771452 0.000000 5 C 1.498861 2.148118 2.126983 2.138470 0.000000 6 H 2.376480 3.285004 2.568699 2.790634 1.314415 7 C 2.606033 2.915861 2.824981 3.529951 1.551561 8 H 2.662485 2.972667 2.454578 3.680351 2.136324 9 C 3.475229 3.316272 3.881219 4.407285 2.606451 10 H 3.908025 3.772879 4.525438 4.669805 2.846566 11 H 3.200560 2.714920 3.654932 4.135349 2.793517 12 C 4.779441 4.609472 4.952392 5.784655 3.951151 13 H 4.825958 4.648058 4.771486 5.894340 4.237966 14 H 5.512434 5.170229 5.777338 6.491899 4.759104 15 H 5.331915 5.345725 5.478691 6.291311 4.280367 16 O 2.325852 2.692730 3.256992 2.521783 1.362164 17 O 3.638846 4.047239 4.437722 3.852865 2.338536 18 H 3.738024 4.221276 4.347388 4.146066 2.264436 19 O 3.661578 4.194479 3.821395 4.397233 2.325462 20 O 3.536777 4.367482 3.514939 4.058194 2.397722 6 7 8 9 10 6 H 0.000000 7 C 1.977675 0.000000 8 H 2.370697 1.094446 0.000000 9 C 3.374642 1.513629 2.165845 0.000000 10 H 3.612941 2.140813 3.060750 1.090321 0.000000 11 H 3.839811 2.110627 2.495982 1.092113 1.749286 12 C 4.451130 2.528284 2.763145 1.524454 2.165221 13 H 4.675417 2.781199 2.567768 2.170126 3.074402 14 H 5.399832 3.469475 3.759001 2.162446 2.502570 15 H 4.497605 2.809252 3.127693 2.168719 2.523429 16 O 2.202326 2.482151 3.344147 2.987489 2.719502 17 O 2.605631 2.887096 3.920384 3.244133 2.636636 18 H 2.237086 2.353457 3.373767 2.864463 2.407995 19 O 1.950683 1.421803 2.055197 2.412416 2.651918 20 O 1.294917 2.224376 2.499487 3.593264 3.865533 11 12 13 14 15 11 H 0.000000 12 C 2.158722 0.000000 13 H 2.517050 1.090862 0.000000 14 H 2.491817 1.089005 1.763277 0.000000 15 H 3.068701 1.088900 1.762371 1.763472 0.000000 16 O 3.149377 4.458415 5.005625 5.072123 4.751549 17 O 3.771683 4.495903 5.239740 5.076784 4.492348 18 H 3.618724 3.920590 4.632071 4.620859 3.761571 19 O 3.326388 2.991563 3.378791 3.975717 2.717383 20 O 4.322116 4.282602 4.476941 5.307355 4.041936 16 17 18 19 20 16 O 0.000000 17 O 1.422202 0.000000 18 H 1.923373 0.975606 0.000000 19 O 2.983056 2.749063 1.863977 0.000000 20 O 3.212598 3.134995 2.404587 1.398321 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 -1.587212 1.644398 -0.896885 2 1 0 -1.132034 2.550217 -0.489312 3 1 0 -1.400591 1.618429 -1.968841 4 1 0 -2.660316 1.694495 -0.725720 5 6 0 -1.009754 0.418214 -0.256888 6 1 0 -1.250272 -0.708065 -0.890397 7 6 0 0.496295 0.131384 -0.495396 8 1 0 0.715532 0.459994 -1.516063 9 6 0 1.464665 0.738544 0.496918 10 1 0 1.229486 0.382370 1.500229 11 1 0 1.287394 1.816170 0.499796 12 6 0 2.920341 0.448411 0.149366 13 1 0 3.167742 0.821203 -0.845520 14 1 0 3.587258 0.928856 0.863737 15 1 0 3.120842 -0.621753 0.165237 16 8 0 -1.448988 0.350256 1.030724 17 8 0 -1.092654 -0.849261 1.706627 18 1 0 -0.455635 -1.294489 1.116893 19 8 0 0.558585 -1.288229 -0.446990 20 8 0 -0.506371 -1.704407 -1.251953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8662002 1.2504375 1.1617523 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4757749564 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4636308602 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000138 0.000070 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.812781195 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000001320 0.000001005 0.000000484 2 1 -0.000000633 -0.000000716 -0.000002050 3 1 -0.000003082 -0.000002638 -0.000000756 4 1 -0.000001272 -0.000001566 0.000001831 5 6 -0.000001320 -0.000002140 -0.000007251 6 1 0.000002177 -0.000006222 0.000008506 7 6 0.000001070 0.000004416 0.000003725 8 1 0.000000518 -0.000001543 -0.000000214 9 6 -0.000003013 -0.000000748 -0.000001842 10 1 -0.000009574 -0.000006278 0.000002054 11 1 -0.000002611 0.000001263 0.000000094 12 6 0.000000149 0.000003843 -0.000001302 13 1 -0.000000258 0.000002219 -0.000001146 14 1 0.000000168 0.000002758 -0.000000524 15 1 0.000000997 0.000001712 -0.000000333 16 8 0.000006712 -0.000010447 0.000011135 17 8 -0.000015427 0.000016507 0.000005208 18 1 0.000025603 0.000003884 -0.000015273 19 8 -0.000003794 -0.000003870 0.000006516 20 8 0.000004910 -0.000001439 -0.000008862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025603 RMS 0.000006234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035096 RMS 0.000007896 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07824 -0.00022 0.00179 0.00241 0.00305 Eigenvalues --- 0.00654 0.01389 0.02490 0.02926 0.03265 Eigenvalues --- 0.03539 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05121 0.05933 0.06284 0.07131 Eigenvalues --- 0.07363 0.09769 0.10266 0.11846 0.12121 Eigenvalues --- 0.12190 0.13325 0.13769 0.14155 0.14905 Eigenvalues --- 0.15996 0.17528 0.18902 0.19986 0.20727 Eigenvalues --- 0.23192 0.24737 0.27402 0.28089 0.29225 Eigenvalues --- 0.29962 0.31843 0.32369 0.32483 0.32644 Eigenvalues --- 0.32813 0.33048 0.33418 0.33457 0.33753 Eigenvalues --- 0.33876 0.35445 0.41433 0.55729 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73690 0.59711 0.12089 -0.11435 0.10904 A13 R6 A35 D20 D5 1 0.08088 -0.07070 0.06729 -0.06038 -0.05906 RFO step: Lambda0=9.037025295D-11 Lambda=-2.23423306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08913454 RMS(Int)= 0.00864809 Iteration 2 RMS(Cart)= 0.01000282 RMS(Int)= 0.00014139 Iteration 3 RMS(Cart)= 0.00012144 RMS(Int)= 0.00008773 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00000 0.00000 0.00066 0.00066 2.06540 R2 2.05676 0.00000 0.00000 0.00112 0.00112 2.05788 R3 2.05569 0.00000 0.00000 -0.00090 -0.00090 2.05479 R4 2.83244 0.00000 0.00000 -0.00092 -0.00092 2.83152 R5 2.48388 0.00000 0.00000 0.00777 0.00771 2.49160 R6 2.93202 -0.00001 0.00000 0.00525 0.00515 2.93717 R7 2.57412 -0.00001 0.00000 0.00024 0.00024 2.57436 R8 2.44704 0.00000 0.00000 -0.02308 -0.02306 2.42398 R9 2.06820 0.00000 0.00000 0.00094 0.00094 2.06914 R10 2.86034 -0.00001 0.00000 0.00255 0.00255 2.86289 R11 2.68682 0.00000 0.00000 -0.00343 -0.00336 2.68346 R12 2.06041 0.00001 0.00000 -0.00031 -0.00031 2.06010 R13 2.06379 0.00000 0.00000 -0.00014 -0.00014 2.06365 R14 2.88080 0.00000 0.00000 -0.00054 -0.00054 2.88026 R15 2.06143 0.00000 0.00000 -0.00022 -0.00022 2.06121 R16 2.05792 0.00000 0.00000 0.00012 0.00012 2.05804 R17 2.05772 0.00000 0.00000 0.00007 0.00007 2.05779 R18 2.68757 -0.00002 0.00000 0.00336 0.00336 2.69094 R19 1.84363 0.00002 0.00000 -0.00672 -0.00672 1.83691 R20 2.64244 0.00000 0.00000 -0.00560 -0.00552 2.63693 A1 1.89204 0.00000 0.00000 -0.00648 -0.00648 1.88556 A2 1.89029 0.00000 0.00000 0.00276 0.00275 1.89304 A3 1.93739 0.00000 0.00000 0.00346 0.00346 1.94085 A4 1.90203 0.00000 0.00000 0.00241 0.00241 1.90445 A5 1.91236 0.00000 0.00000 -0.00268 -0.00268 1.90968 A6 1.92894 0.00000 0.00000 0.00045 0.00044 1.92939 A7 2.00942 0.00000 0.00000 0.01785 0.01788 2.02729 A8 2.04830 0.00001 0.00000 -0.01912 -0.01894 2.02936 A9 1.89674 0.00000 0.00000 0.00881 0.00852 1.90526 A10 1.51589 0.00000 0.00000 -0.00042 -0.00049 1.51540 A11 1.93247 0.00000 0.00000 -0.00247 -0.00251 1.92995 A12 2.03653 -0.00002 0.00000 -0.00454 -0.00457 2.03197 A13 2.33056 0.00000 0.00000 0.00390 0.00346 2.33402 A14 1.85698 0.00000 0.00000 -0.00129 -0.00134 1.85564 A15 2.03316 -0.00001 0.00000 0.00102 0.00119 2.03435 A16 1.79453 0.00000 0.00000 0.00334 0.00314 1.79768 A17 1.94206 0.00001 0.00000 -0.00367 -0.00371 1.93835 A18 1.89944 0.00000 0.00000 0.00456 0.00463 1.90407 A19 1.92854 0.00000 0.00000 -0.00303 -0.00300 1.92554 A20 1.91159 -0.00001 0.00000 0.00479 0.00479 1.91638 A21 1.86888 0.00000 0.00000 0.00388 0.00388 1.87275 A22 1.96611 0.00000 0.00000 0.00002 0.00002 1.96613 A23 1.85970 0.00000 0.00000 -0.00514 -0.00515 1.85455 A24 1.93220 0.00001 0.00000 -0.00443 -0.00443 1.92776 A25 1.92132 0.00000 0.00000 0.00087 0.00087 1.92219 A26 1.93847 0.00000 0.00000 -0.00071 -0.00071 1.93777 A27 1.92971 0.00000 0.00000 0.00008 0.00008 1.92979 A28 1.93858 0.00000 0.00000 0.00013 0.00013 1.93871 A29 1.88453 0.00000 0.00000 -0.00058 -0.00058 1.88395 A30 1.88325 0.00000 0.00000 0.00111 0.00111 1.88436 A31 1.88732 0.00000 0.00000 -0.00002 -0.00002 1.88729 A32 1.99383 -0.00004 0.00000 -0.00622 -0.00622 1.98761 A33 1.83508 -0.00002 0.00000 0.00449 0.00449 1.83958 A34 1.81749 0.00000 0.00000 -0.00065 -0.00061 1.81689 A35 1.61860 -0.00001 0.00000 0.00337 0.00320 1.62180 D1 -2.86984 0.00000 0.00000 0.22001 0.22022 -2.64962 D2 -1.12367 0.00001 0.00000 0.21949 0.21937 -0.90430 D3 1.23469 0.00000 0.00000 0.20301 0.20293 1.43761 D4 -0.78070 0.00000 0.00000 0.21242 0.21263 -0.56807 D5 0.96548 0.00001 0.00000 0.21189 0.21177 1.17725 D6 -2.95935 0.00000 0.00000 0.19542 0.19533 -2.76402 D7 1.31554 0.00000 0.00000 0.21397 0.21418 1.52972 D8 3.06172 0.00001 0.00000 0.21345 0.21332 -3.00814 D9 -0.86311 0.00000 0.00000 0.19697 0.19688 -0.66623 D10 2.30353 0.00000 0.00000 -0.06463 -0.06464 2.23889 D11 0.22912 -0.00001 0.00000 -0.04647 -0.04656 0.18256 D12 -1.81976 0.00001 0.00000 -0.04108 -0.04111 -1.86087 D13 -0.61402 0.00000 0.00000 0.01592 0.01592 -0.59810 D14 1.56231 0.00001 0.00000 0.01075 0.01077 1.57309 D15 -2.60947 0.00000 0.00000 0.00993 0.00996 -2.59952 D16 1.42405 0.00000 0.00000 0.03229 0.03225 1.45630 D17 -2.68279 0.00001 0.00000 0.02711 0.02710 -2.65570 D18 -0.57140 0.00000 0.00000 0.02629 0.02628 -0.54512 D19 -2.91041 0.00000 0.00000 0.02864 0.02853 -2.88188 D20 -0.73407 0.00001 0.00000 0.02347 0.02338 -0.71069 D21 1.37733 0.00000 0.00000 0.02265 0.02256 1.39989 D22 3.02514 0.00001 0.00000 -0.11490 -0.11490 2.91024 D23 0.80185 0.00001 0.00000 -0.14255 -0.14261 0.65925 D24 -0.89375 0.00002 0.00000 -0.13867 -0.13861 -1.03236 D25 0.23211 0.00001 0.00000 0.04232 0.04239 0.27451 D26 1.02271 0.00000 0.00000 0.06639 0.06634 1.08905 D27 -0.98726 0.00000 0.00000 0.06793 0.06787 -0.91938 D28 -3.10193 0.00000 0.00000 0.06421 0.06416 -3.03777 D29 -3.12812 0.00000 0.00000 0.06236 0.06235 -3.06577 D30 1.14511 0.00000 0.00000 0.06390 0.06388 1.20899 D31 -0.96957 0.00000 0.00000 0.06019 0.06017 -0.90940 D32 -1.01595 0.00000 0.00000 0.06362 0.06369 -0.95226 D33 -3.02591 0.00000 0.00000 0.06515 0.06522 -2.96069 D34 1.14260 0.00000 0.00000 0.06144 0.06151 1.20411 D35 0.81296 0.00001 0.00000 -0.01195 -0.01215 0.80081 D36 -1.15139 0.00000 0.00000 -0.01382 -0.01391 -1.16531 D37 2.99448 -0.00001 0.00000 -0.01031 -0.01041 2.98406 D38 1.01532 0.00000 0.00000 0.03522 0.03522 1.05054 D39 3.10710 0.00000 0.00000 0.03409 0.03409 3.14119 D40 -1.08074 0.00000 0.00000 0.03420 0.03420 -1.04654 D41 -3.12079 0.00000 0.00000 0.03818 0.03818 -3.08261 D42 -1.02901 0.00000 0.00000 0.03705 0.03704 -0.99196 D43 1.06634 0.00000 0.00000 0.03716 0.03716 1.10350 D44 -1.06918 0.00000 0.00000 0.02970 0.02970 -1.03948 D45 1.02260 0.00000 0.00000 0.02856 0.02856 1.05117 D46 3.11795 0.00000 0.00000 0.02868 0.02868 -3.13655 D47 0.17716 0.00002 0.00000 0.22240 0.22240 0.39956 D48 -0.60702 0.00000 0.00000 -0.01157 -0.01150 -0.61852 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.363067 0.001800 NO RMS Displacement 0.091845 0.001200 NO Predicted change in Energy=-6.502112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563836 1.662251 -0.858007 2 1 0 -0.957845 2.534660 -0.600614 3 1 0 -1.562823 1.559019 -1.942086 4 1 0 -2.581660 1.837498 -0.517934 5 6 0 -1.009682 0.415602 -0.238405 6 1 0 -1.249334 -0.709618 -0.882516 7 6 0 0.498865 0.135718 -0.486914 8 1 0 0.718489 0.505023 -1.494029 9 6 0 1.469679 0.707013 0.526147 10 1 0 1.281789 0.267875 1.506098 11 1 0 1.250077 1.772493 0.621398 12 6 0 2.925531 0.505458 0.122468 13 1 0 3.138689 0.992857 -0.829759 14 1 0 3.592581 0.928133 0.872442 15 1 0 3.160114 -0.552773 0.018065 16 8 0 -1.437737 0.329178 1.051996 17 8 0 -1.225067 -0.947565 1.645651 18 1 0 -0.504691 -1.353201 1.134382 19 8 0 0.564665 -1.282784 -0.487664 20 8 0 -0.507101 -1.672381 -1.291826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092965 0.000000 3 H 1.088984 1.765622 0.000000 4 H 1.087348 1.769081 1.773073 0.000000 5 C 1.498375 2.150416 2.125064 2.137999 0.000000 6 H 2.392755 3.269521 2.523426 2.897552 1.318496 7 C 2.592827 2.808888 2.897218 3.519468 1.554286 8 H 2.636800 2.779876 2.552656 3.690425 2.138028 9 C 3.468513 3.240796 4.001770 4.333758 2.610880 10 H 3.953588 3.820014 4.652832 4.635371 2.883740 11 H 3.181022 2.636120 3.811749 3.998064 2.772530 12 C 4.738557 4.440846 5.051505 5.702070 3.952746 13 H 4.750013 4.383064 4.864363 5.790772 4.229882 14 H 5.488354 5.045513 5.907434 6.393852 4.762089 15 H 5.290515 5.183878 5.532450 6.242489 4.288441 16 O 2.332616 2.797422 3.239242 2.459323 1.362291 17 O 3.632383 4.152470 4.389636 3.778627 2.335441 18 H 3.766213 4.281474 4.366386 4.150243 2.295262 19 O 3.652521 4.111408 3.836326 4.431302 2.329209 20 O 3.524864 4.287206 3.461118 4.149934 2.392061 6 7 8 9 10 6 H 0.000000 7 C 1.981739 0.000000 8 H 2.391993 1.094944 0.000000 9 C 3.374049 1.514976 2.164762 0.000000 10 H 3.614907 2.145351 3.061748 1.090159 0.000000 11 H 3.830103 2.114642 2.522716 1.092038 1.745731 12 C 4.462723 2.529183 2.735707 1.524167 2.161657 13 H 4.707010 2.796588 2.556678 2.169281 3.070814 14 H 5.404280 3.470858 3.746946 2.162296 2.485401 15 H 4.503208 2.794865 3.060538 2.168589 2.532945 16 O 2.203844 2.481149 3.341030 2.978649 2.757860 17 O 2.539456 2.948436 3.967999 3.354486 2.789462 18 H 2.244231 2.419215 3.443503 2.917631 2.440813 19 O 1.942941 1.420027 2.057349 2.409596 2.625623 20 O 1.282715 2.220151 2.506800 3.588064 3.846179 11 12 13 14 15 11 H 0.000000 12 C 2.159040 0.000000 13 H 2.506101 1.090748 0.000000 14 H 2.502657 1.089069 1.762866 0.000000 15 H 3.069058 1.088937 1.763020 1.763540 0.000000 16 O 3.081058 4.464662 4.992509 5.069033 4.794486 17 O 3.817610 4.653905 5.379150 5.227411 4.694115 18 H 3.621095 4.030509 4.757736 4.696885 3.913776 19 O 3.321826 3.023865 3.452704 3.988272 2.743179 20 O 4.314540 4.304204 4.539690 5.315460 4.051888 16 17 18 19 20 16 O 0.000000 17 O 1.423983 0.000000 18 H 1.925555 0.972049 0.000000 19 O 2.996430 2.804737 1.944098 0.000000 20 O 3.219600 3.109599 2.447114 1.395401 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 -1.460588 1.726840 -0.897247 2 1 0 -0.825270 2.573804 -0.625962 3 1 0 -1.435520 1.620005 -1.980688 4 1 0 -2.478671 1.945958 -0.584487 5 6 0 -0.975973 0.460044 -0.260454 6 1 0 -1.245939 -0.656243 -0.908105 7 6 0 0.525411 0.116014 -0.468526 8 1 0 0.786747 0.472343 -1.470341 9 6 0 1.492587 0.649309 0.568450 10 1 0 1.260711 0.221781 1.544104 11 1 0 1.315729 1.723411 0.655477 12 6 0 2.948714 0.385236 0.203698 13 1 0 3.207137 0.860011 -0.743687 14 1 0 3.613124 0.781956 0.970016 15 1 0 3.141080 -0.682285 0.107899 16 8 0 -1.440969 0.396079 1.018423 17 8 0 -1.298007 -0.886483 1.620356 18 1 0 -0.582240 -1.323830 1.129148 19 8 0 0.531280 -1.303995 -0.464337 20 8 0 -0.534529 -1.650797 -1.295554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8683666 1.2411757 1.1450144 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 518.3736693262 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 = 518.3614855343 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.014315 0.014520 0.020005 Ang= -3.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812042836 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 -0.000314522 0.000556788 -0.000033717 2 1 -0.000308558 -0.000006588 0.000284370 3 1 0.000302966 0.000287560 -0.000072406 4 1 -0.000194124 -0.000172129 -0.000432278 5 6 0.001989462 0.000633540 0.000792094 6 1 -0.000292112 0.000932810 -0.001102650 7 6 -0.000085150 -0.000858611 0.000407745 8 1 -0.000297411 -0.000202567 -0.000112084 9 6 -0.000460558 0.000209729 -0.000380366 10 1 -0.000972311 -0.000623666 0.000094794 11 1 0.000105338 0.000104512 -0.000176580 12 6 0.000030734 0.000081904 -0.000016359 13 1 0.000009457 -0.000109255 -0.000101049 14 1 0.000041908 0.000029085 -0.000064782 15 1 0.000028757 -0.000079060 0.000065058 16 8 -0.001364233 -0.001051044 0.000691756 17 8 0.000052754 0.001185312 0.001422547 18 1 0.001799750 0.000335040 -0.001762438 19 8 0.000061669 -0.000136274 0.000872932 20 8 -0.000133815 -0.001117087 -0.000376589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989462 RMS 0.000665855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773335 RMS 0.000774186 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07822 0.00072 0.00191 0.00245 0.00425 Eigenvalues --- 0.00670 0.01390 0.02490 0.02925 0.03265 Eigenvalues --- 0.03539 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05121 0.05944 0.06289 0.07137 Eigenvalues --- 0.07363 0.09774 0.10266 0.11848 0.12121 Eigenvalues --- 0.12191 0.13354 0.13770 0.14159 0.14920 Eigenvalues --- 0.16000 0.17532 0.18906 0.19987 0.20743 Eigenvalues --- 0.23199 0.24744 0.27398 0.28091 0.29226 Eigenvalues --- 0.29967 0.31841 0.32369 0.32483 0.32644 Eigenvalues --- 0.32814 0.33048 0.33418 0.33457 0.33753 Eigenvalues --- 0.33876 0.35470 0.41471 0.55807 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73701 0.59788 0.11905 -0.11478 0.10822 A13 R6 A35 D20 D5 1 0.08150 -0.07089 0.06554 -0.06016 -0.05731 RFO step: Lambda0=1.795397834D-06 Lambda=-1.12570983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05467003 RMS(Int)= 0.00298676 Iteration 2 RMS(Cart)= 0.00376622 RMS(Int)= 0.00007022 Iteration 3 RMS(Cart)= 0.00003033 RMS(Int)= 0.00006473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06540 -0.00011 0.00000 -0.00061 -0.00061 2.06479 R2 2.05788 0.00004 0.00000 -0.00057 -0.00057 2.05731 R3 2.05479 0.00002 0.00000 0.00044 0.00044 2.05523 R4 2.83152 0.00085 0.00000 0.00174 0.00174 2.83326 R5 2.49160 0.00051 0.00000 -0.00824 -0.00829 2.48331 R6 2.93717 -0.00111 0.00000 -0.00548 -0.00556 2.93161 R7 2.57436 0.00015 0.00000 0.00063 0.00063 2.57499 R8 2.42398 0.00052 0.00000 0.02371 0.02373 2.44771 R9 2.06914 -0.00002 0.00000 -0.00066 -0.00066 2.06848 R10 2.86289 -0.00131 0.00000 -0.00297 -0.00297 2.85992 R11 2.68346 0.00028 0.00000 0.00305 0.00311 2.68657 R12 2.06010 0.00050 0.00000 0.00050 0.00050 2.06060 R13 2.06365 0.00007 0.00000 0.00012 0.00012 2.06378 R14 2.88026 0.00015 0.00000 0.00037 0.00037 2.88063 R15 2.06121 0.00004 0.00000 0.00017 0.00017 2.06138 R16 2.05804 -0.00001 0.00000 -0.00014 -0.00014 2.05790 R17 2.05779 0.00008 0.00000 0.00009 0.00009 2.05788 R18 2.69094 -0.00123 0.00000 -0.00289 -0.00289 2.68804 R19 1.83691 0.00212 0.00000 0.00767 0.00767 1.84457 R20 2.63693 0.00040 0.00000 0.00603 0.00609 2.64302 A1 1.88556 -0.00009 0.00000 0.00385 0.00385 1.88941 A2 1.89304 -0.00005 0.00000 -0.00098 -0.00099 1.89206 A3 1.94085 0.00000 0.00000 -0.00247 -0.00247 1.93838 A4 1.90445 -0.00016 0.00000 -0.00194 -0.00194 1.90250 A5 1.90968 0.00018 0.00000 0.00154 0.00154 1.91122 A6 1.92939 0.00011 0.00000 0.00006 0.00006 1.92945 A7 2.02729 -0.00035 0.00000 -0.01558 -0.01552 2.01177 A8 2.02936 0.00143 0.00000 0.01356 0.01367 2.04303 A9 1.90526 0.00052 0.00000 -0.00470 -0.00489 1.90037 A10 1.51540 -0.00040 0.00000 -0.00032 -0.00041 1.51499 A11 1.92995 0.00021 0.00000 0.00290 0.00290 1.93285 A12 2.03197 -0.00170 0.00000 0.00383 0.00381 2.03577 A13 2.33402 0.00049 0.00000 -0.00179 -0.00212 2.33189 A14 1.85564 0.00035 0.00000 0.00021 0.00017 1.85581 A15 2.03435 -0.00118 0.00000 -0.00206 -0.00192 2.03243 A16 1.79768 0.00043 0.00000 -0.00184 -0.00200 1.79568 A17 1.93835 0.00059 0.00000 0.00385 0.00382 1.94217 A18 1.90407 -0.00025 0.00000 -0.00423 -0.00418 1.89989 A19 1.92554 0.00007 0.00000 0.00327 0.00329 1.92884 A20 1.91638 -0.00079 0.00000 -0.00604 -0.00604 1.91034 A21 1.87275 0.00006 0.00000 -0.00267 -0.00267 1.87008 A22 1.96613 0.00018 0.00000 -0.00003 -0.00003 1.96611 A23 1.85455 0.00015 0.00000 0.00444 0.00442 1.85897 A24 1.92776 0.00049 0.00000 0.00469 0.00469 1.93245 A25 1.92219 -0.00010 0.00000 -0.00036 -0.00036 1.92183 A26 1.93777 0.00004 0.00000 0.00044 0.00044 1.93821 A27 1.92979 0.00009 0.00000 0.00046 0.00046 1.93025 A28 1.93871 -0.00005 0.00000 -0.00033 -0.00033 1.93838 A29 1.88395 -0.00003 0.00000 0.00052 0.00052 1.88447 A30 1.88436 -0.00003 0.00000 -0.00090 -0.00090 1.88346 A31 1.88729 -0.00003 0.00000 -0.00021 -0.00021 1.88708 A32 1.98761 -0.00377 0.00000 0.00345 0.00345 1.99106 A33 1.83958 -0.00253 0.00000 -0.00614 -0.00614 1.83344 A34 1.81689 -0.00014 0.00000 -0.00040 -0.00037 1.81652 A35 1.62180 -0.00079 0.00000 -0.00427 -0.00440 1.61741 D1 -2.64962 -0.00016 0.00000 -0.09709 -0.09695 -2.74657 D2 -0.90430 -0.00003 0.00000 -0.09871 -0.09880 -1.00310 D3 1.43761 -0.00063 0.00000 -0.08482 -0.08486 1.35275 D4 -0.56807 -0.00016 0.00000 -0.09287 -0.09273 -0.66080 D5 1.17725 -0.00003 0.00000 -0.09449 -0.09458 1.08267 D6 -2.76402 -0.00063 0.00000 -0.08059 -0.08064 -2.84467 D7 1.52972 -0.00017 0.00000 -0.09425 -0.09411 1.43561 D8 -3.00814 -0.00004 0.00000 -0.09587 -0.09596 -3.10411 D9 -0.66623 -0.00064 0.00000 -0.08197 -0.08203 -0.74826 D10 2.23889 0.00096 0.00000 0.05409 0.05408 2.29297 D11 0.18256 -0.00038 0.00000 0.04198 0.04191 0.22447 D12 -1.86087 0.00158 0.00000 0.03761 0.03759 -1.82328 D13 -0.59810 0.00024 0.00000 -0.01517 -0.01517 -0.61327 D14 1.57309 0.00047 0.00000 -0.01136 -0.01134 1.56175 D15 -2.59952 0.00020 0.00000 -0.00976 -0.00974 -2.60925 D16 1.45630 -0.00008 0.00000 -0.03031 -0.03034 1.42596 D17 -2.65570 0.00015 0.00000 -0.02650 -0.02651 -2.68221 D18 -0.54512 -0.00012 0.00000 -0.02490 -0.02491 -0.57003 D19 -2.88188 -0.00027 0.00000 -0.02669 -0.02677 -2.90865 D20 -0.71069 -0.00004 0.00000 -0.02288 -0.02294 -0.73363 D21 1.39989 -0.00032 0.00000 -0.02128 -0.02134 1.37855 D22 2.91024 0.00174 0.00000 0.11299 0.11298 3.02322 D23 0.65925 0.00164 0.00000 0.13474 0.13469 0.79394 D24 -1.03236 0.00274 0.00000 0.13186 0.13191 -0.90045 D25 0.27451 0.00066 0.00000 -0.03729 -0.03724 0.23727 D26 1.08905 -0.00033 0.00000 -0.03718 -0.03721 1.05183 D27 -0.91938 -0.00013 0.00000 -0.03786 -0.03790 -0.95729 D28 -3.03777 -0.00015 0.00000 -0.03559 -0.03563 -3.07340 D29 -3.06577 -0.00027 0.00000 -0.03527 -0.03528 -3.10105 D30 1.20899 -0.00007 0.00000 -0.03596 -0.03597 1.17301 D31 -0.90940 -0.00009 0.00000 -0.03368 -0.03370 -0.94310 D32 -0.95226 -0.00015 0.00000 -0.03584 -0.03579 -0.98805 D33 -2.96069 0.00004 0.00000 -0.03653 -0.03648 -2.99717 D34 1.20411 0.00002 0.00000 -0.03426 -0.03420 1.16991 D35 0.80081 0.00070 0.00000 0.01316 0.01300 0.81382 D36 -1.16531 0.00020 0.00000 0.01546 0.01538 -1.14992 D37 2.98406 -0.00041 0.00000 0.01134 0.01126 2.99532 D38 1.05054 0.00013 0.00000 -0.01880 -0.01880 1.03174 D39 3.14119 0.00018 0.00000 -0.01756 -0.01756 3.12363 D40 -1.04654 0.00017 0.00000 -0.01774 -0.01773 -1.06427 D41 -3.08261 -0.00040 0.00000 -0.02319 -0.02320 -3.10581 D42 -0.99196 -0.00035 0.00000 -0.02195 -0.02196 -1.01392 D43 1.10350 -0.00036 0.00000 -0.02213 -0.02213 1.08137 D44 -1.03948 0.00001 0.00000 -0.01515 -0.01514 -1.05462 D45 1.05117 0.00006 0.00000 -0.01391 -0.01390 1.03726 D46 -3.13655 0.00005 0.00000 -0.01408 -0.01408 3.13255 D47 0.39956 0.00042 0.00000 -0.19645 -0.19645 0.20311 D48 -0.61852 -0.00025 0.00000 0.00947 0.00951 -0.60901 Item Value Threshold Converged? Maximum Force 0.003773 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.246910 0.001800 NO RMS Displacement 0.053588 0.001200 NO Predicted change in Energy=-6.693236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584348 1.665723 -0.847163 2 1 0 -1.044063 2.551825 -0.505429 3 1 0 -1.502841 1.613709 -1.931545 4 1 0 -2.631676 1.776117 -0.575596 5 6 0 -1.012281 0.419074 -0.241780 6 1 0 -1.252718 -0.688662 -0.906607 7 6 0 0.493082 0.139748 -0.491833 8 1 0 0.709104 0.499633 -1.502750 9 6 0 1.462543 0.718383 0.515999 10 1 0 1.246897 0.309458 1.503574 11 1 0 1.264642 1.790830 0.574152 12 6 0 2.918698 0.473845 0.137183 13 1 0 3.149751 0.912426 -0.834509 14 1 0 3.586055 0.918657 0.873852 15 1 0 3.135462 -0.592006 0.083678 16 8 0 -1.447720 0.313797 1.045097 17 8 0 -1.094408 -0.909554 1.679094 18 1 0 -0.443836 -1.325708 1.082137 19 8 0 0.557189 -1.280466 -0.486236 20 8 0 -0.508830 -1.672374 -1.302425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092642 0.000000 3 H 1.088684 1.767582 0.000000 4 H 1.087581 1.768378 1.771791 0.000000 5 C 1.499294 2.149220 2.126760 2.139027 0.000000 6 H 2.378370 3.271886 2.532583 2.843629 1.314109 7 C 2.602032 2.860264 2.868630 3.528290 1.551344 8 H 2.655086 2.877453 2.513510 3.694569 2.135346 9 C 3.469755 3.269234 3.947857 4.367265 2.605488 10 H 3.921908 3.783226 4.589354 4.638681 2.856950 11 H 3.186303 2.659835 3.737492 4.062441 2.780618 12 C 4.760980 4.520445 5.012876 5.745486 3.949583 13 H 4.793674 4.514864 4.831345 5.851316 4.232876 14 H 5.500278 5.099769 5.852367 6.441763 4.758037 15 H 5.314171 5.262998 5.517260 6.269173 4.281586 16 O 2.329596 2.752424 3.248570 2.483299 1.362624 17 O 3.640614 4.093387 4.423843 3.828792 2.337040 18 H 3.737864 4.232717 4.340961 4.141984 2.262775 19 O 3.660120 4.153411 3.835217 4.418092 2.326248 20 O 3.536508 4.331920 3.490299 4.114224 2.398454 6 7 8 9 10 6 H 0.000000 7 C 1.976390 0.000000 8 H 2.369848 1.094594 0.000000 9 C 3.372866 1.513406 2.165841 0.000000 10 H 3.612933 2.139786 3.059962 1.090425 0.000000 11 H 3.831139 2.111326 2.507854 1.092103 1.748887 12 C 4.454394 2.528022 2.751790 1.524365 2.165402 13 H 4.685127 2.787894 2.563923 2.169838 3.074257 14 H 5.400669 3.469622 3.755085 2.162747 2.497866 15 H 4.499570 2.801580 3.097684 2.168567 2.528917 16 O 2.202748 2.481765 3.343344 2.985509 2.733346 17 O 2.599943 2.886881 3.919515 3.246685 2.645469 18 H 2.239468 2.345796 3.367905 2.851859 2.389551 19 O 1.950053 1.421671 2.055512 2.412372 2.638730 20 O 1.295272 2.223662 2.498221 3.592867 3.857961 11 12 13 14 15 11 H 0.000000 12 C 2.159003 0.000000 13 H 2.511883 1.090836 0.000000 14 H 2.497893 1.088992 1.763206 0.000000 15 H 3.068949 1.088986 1.762552 1.763381 0.000000 16 O 3.124151 4.462682 5.002801 5.072876 4.769735 17 O 3.752078 4.516227 5.258393 5.088959 4.531886 18 H 3.590231 3.929118 4.647219 4.617421 3.787693 19 O 3.325323 3.007155 3.413421 3.982462 2.728785 20 O 4.319783 4.292630 4.503927 5.312034 4.045905 16 17 18 19 20 16 O 0.000000 17 O 1.422452 0.000000 18 H 1.922793 0.976107 0.000000 19 O 2.984345 2.748455 1.861154 0.000000 20 O 3.215159 3.132770 2.410506 1.398626 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 -1.554657 1.666622 -0.897457 2 1 0 -1.005370 2.553743 -0.573165 3 1 0 -1.465444 1.586912 -1.979548 4 1 0 -2.602508 1.797290 -0.637136 5 6 0 -1.003829 0.427884 -0.257144 6 1 0 -1.253729 -0.692633 -0.896576 7 6 0 0.499602 0.122913 -0.488126 8 1 0 0.728191 0.454995 -1.505772 9 6 0 1.468788 0.713469 0.513033 10 1 0 1.240109 0.331786 1.508548 11 1 0 1.284637 1.789509 0.543319 12 6 0 2.924475 0.440748 0.152081 13 1 0 3.168830 0.852264 -0.828158 14 1 0 3.591926 0.894802 0.883004 15 1 0 3.127539 -0.628830 0.126433 16 8 0 -1.450581 0.359953 1.028368 17 8 0 -1.118396 -0.851943 1.694950 18 1 0 -0.468776 -1.291083 1.113629 19 8 0 0.544884 -1.297449 -0.447251 20 8 0 -0.519866 -1.695383 -1.262180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8627241 1.2514127 1.1606183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4267061895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4145433842 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.011852 -0.013039 -0.015200 Ang= 2.67 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) = -497.812684550 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0057 = 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 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 0.000046461 -0.000097618 0.000049947 2 1 -0.000149737 0.000040701 0.000200873 3 1 0.000198010 0.000114444 0.000019419 4 1 -0.000068691 -0.000127334 -0.000172828 5 6 0.000018999 -0.000062235 0.000198731 6 1 -0.000267265 -0.000087694 0.000056259 7 6 -0.000068644 0.000065318 -0.000317498 8 1 -0.000038522 0.000021106 0.000005141 9 6 0.000062187 -0.000034167 0.000071249 10 1 0.000019552 0.000078001 0.000018031 11 1 0.000060152 0.000001261 0.000003589 12 6 -0.000000621 -0.000083937 0.000038083 13 1 -0.000017238 -0.000029954 -0.000018400 14 1 0.000000849 0.000043905 -0.000012929 15 1 0.000013695 0.000005461 0.000045556 16 8 0.000140527 -0.000050615 -0.000241169 17 8 0.000291317 0.000197910 -0.000222577 18 1 -0.000335966 -0.000154092 0.000238619 19 8 -0.000054354 0.000044287 -0.000228310 20 8 0.000149291 0.000115252 0.000268215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335966 RMS 0.000133351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538748 RMS 0.000114871 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07815 0.00075 0.00188 0.00245 0.00461 Eigenvalues --- 0.00689 0.01393 0.02495 0.02926 0.03268 Eigenvalues --- 0.03544 0.03786 0.04319 0.04374 0.04500 Eigenvalues --- 0.04542 0.05121 0.05956 0.06302 0.07142 Eigenvalues --- 0.07363 0.09784 0.10266 0.11854 0.12122 Eigenvalues --- 0.12192 0.13366 0.13771 0.14159 0.14927 Eigenvalues --- 0.16002 0.17538 0.18907 0.19987 0.20755 Eigenvalues --- 0.23202 0.24755 0.27400 0.28092 0.29227 Eigenvalues --- 0.29969 0.31837 0.32369 0.32483 0.32645 Eigenvalues --- 0.32814 0.33048 0.33419 0.33457 0.33754 Eigenvalues --- 0.33878 0.35489 0.41489 0.55828 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73712 0.59710 0.12074 -0.11448 0.10778 A13 R6 A35 D20 D5 1 0.08131 -0.07062 0.06693 -0.06056 -0.05744 RFO step: Lambda0=8.294233231D-09 Lambda=-2.57750056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05669562 RMS(Int)= 0.00362769 Iteration 2 RMS(Cart)= 0.00377183 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00002 0.00000 0.00004 0.00004 2.06483 R2 2.05731 -0.00001 0.00000 -0.00077 -0.00077 2.05655 R3 2.05523 0.00001 0.00000 0.00065 0.00065 2.05588 R4 2.83326 -0.00011 0.00000 -0.00135 -0.00135 2.83190 R5 2.48331 -0.00001 0.00000 0.00208 0.00208 2.48538 R6 2.93161 0.00008 0.00000 0.00115 0.00115 2.93276 R7 2.57499 -0.00025 0.00000 -0.00188 -0.00188 2.57311 R8 2.44771 -0.00004 0.00000 -0.00332 -0.00332 2.44439 R9 2.06848 -0.00001 0.00000 -0.00037 -0.00037 2.06811 R10 2.85992 0.00018 0.00000 0.00112 0.00112 2.86104 R11 2.68657 -0.00010 0.00000 0.00000 0.00000 2.68657 R12 2.06060 -0.00002 0.00000 -0.00028 -0.00028 2.06032 R13 2.06378 -0.00001 0.00000 0.00000 0.00000 2.06377 R14 2.88063 -0.00001 0.00000 0.00023 0.00023 2.88086 R15 2.06138 0.00000 0.00000 0.00007 0.00007 2.06145 R16 2.05790 0.00001 0.00000 0.00008 0.00008 2.05797 R17 2.05788 0.00000 0.00000 -0.00025 -0.00025 2.05763 R18 2.68804 -0.00004 0.00000 -0.00143 -0.00143 2.68661 R19 1.84457 -0.00030 0.00000 -0.00252 -0.00252 1.84206 R20 2.64302 -0.00020 0.00000 -0.00227 -0.00227 2.64075 A1 1.88941 0.00000 0.00000 0.00329 0.00329 1.89270 A2 1.89206 0.00000 0.00000 -0.00252 -0.00252 1.88954 A3 1.93838 0.00000 0.00000 -0.00137 -0.00138 1.93700 A4 1.90250 0.00000 0.00000 -0.00053 -0.00053 1.90197 A5 1.91122 0.00003 0.00000 0.00199 0.00199 1.91321 A6 1.92945 -0.00003 0.00000 -0.00081 -0.00081 1.92864 A7 2.01177 0.00007 0.00000 -0.00080 -0.00082 2.01095 A8 2.04303 -0.00011 0.00000 0.00590 0.00591 2.04894 A9 1.90037 -0.00010 0.00000 -0.00555 -0.00555 1.89482 A10 1.51499 0.00003 0.00000 0.00201 0.00201 1.51699 A11 1.93285 -0.00002 0.00000 -0.00065 -0.00065 1.93220 A12 2.03577 0.00017 0.00000 0.00042 0.00042 2.03620 A13 2.33189 -0.00013 0.00000 -0.00244 -0.00244 2.32945 A14 1.85581 -0.00002 0.00000 0.00211 0.00211 1.85791 A15 2.03243 0.00010 0.00000 0.00088 0.00088 2.03331 A16 1.79568 -0.00003 0.00000 -0.00152 -0.00152 1.79416 A17 1.94217 -0.00002 0.00000 0.00013 0.00013 1.94231 A18 1.89989 0.00001 0.00000 -0.00017 -0.00017 1.89972 A19 1.92884 -0.00004 0.00000 -0.00149 -0.00149 1.92734 A20 1.91034 0.00008 0.00000 0.00213 0.00213 1.91247 A21 1.87008 -0.00001 0.00000 -0.00123 -0.00123 1.86885 A22 1.96611 -0.00001 0.00000 0.00005 0.00005 1.96615 A23 1.85897 -0.00002 0.00000 0.00059 0.00059 1.85956 A24 1.93245 -0.00006 0.00000 -0.00091 -0.00091 1.93154 A25 1.92183 0.00002 0.00000 -0.00058 -0.00058 1.92125 A26 1.93821 -0.00001 0.00000 0.00039 0.00039 1.93860 A27 1.93025 -0.00001 0.00000 -0.00090 -0.00090 1.92936 A28 1.93838 0.00001 0.00000 0.00030 0.00030 1.93869 A29 1.88447 0.00001 0.00000 0.00006 0.00006 1.88453 A30 1.88346 0.00000 0.00000 -0.00019 -0.00019 1.88326 A31 1.88708 0.00000 0.00000 0.00034 0.00034 1.88742 A32 1.99106 0.00054 0.00000 0.00429 0.00429 1.99535 A33 1.83344 0.00045 0.00000 0.00418 0.00418 1.83761 A34 1.81652 0.00004 0.00000 0.00196 0.00196 1.81847 A35 1.61741 0.00012 0.00000 0.00257 0.00257 1.61998 D1 -2.74657 -0.00019 0.00000 -0.16313 -0.16313 -2.90970 D2 -1.00310 -0.00017 0.00000 -0.15773 -0.15773 -1.16083 D3 1.35275 -0.00013 0.00000 -0.15713 -0.15714 1.19561 D4 -0.66080 -0.00017 0.00000 -0.15863 -0.15862 -0.81942 D5 1.08267 -0.00015 0.00000 -0.15322 -0.15322 0.92945 D6 -2.84467 -0.00012 0.00000 -0.15263 -0.15263 -2.99730 D7 1.43561 -0.00017 0.00000 -0.15852 -0.15852 1.27710 D8 -3.10411 -0.00015 0.00000 -0.15312 -0.15312 3.02596 D9 -0.74826 -0.00011 0.00000 -0.15252 -0.15253 -0.90078 D10 2.29297 -0.00002 0.00000 0.00831 0.00831 2.30128 D11 0.22447 0.00007 0.00000 0.00082 0.00081 0.22528 D12 -1.82328 -0.00012 0.00000 -0.00035 -0.00035 -1.82363 D13 -0.61327 -0.00008 0.00000 0.00041 0.00041 -0.61287 D14 1.56175 -0.00005 0.00000 0.00290 0.00290 1.56465 D15 -2.60925 -0.00007 0.00000 0.00044 0.00043 -2.60882 D16 1.42596 -0.00001 0.00000 0.00175 0.00175 1.42771 D17 -2.68221 0.00002 0.00000 0.00424 0.00424 -2.67796 D18 -0.57003 0.00000 0.00000 0.00178 0.00178 -0.56825 D19 -2.90865 0.00002 0.00000 0.00212 0.00211 -2.90654 D20 -0.73363 0.00004 0.00000 0.00461 0.00461 -0.72902 D21 1.37855 0.00002 0.00000 0.00214 0.00214 1.38069 D22 3.02322 -0.00009 0.00000 -0.00493 -0.00493 3.01829 D23 0.79394 -0.00009 0.00000 0.00069 0.00069 0.79463 D24 -0.90045 -0.00019 0.00000 -0.00155 -0.00155 -0.90200 D25 0.23727 -0.00011 0.00000 -0.00237 -0.00237 0.23489 D26 1.05183 -0.00005 0.00000 -0.04110 -0.04110 1.01074 D27 -0.95729 -0.00007 0.00000 -0.04220 -0.04220 -0.99949 D28 -3.07340 -0.00008 0.00000 -0.04068 -0.04068 -3.11407 D29 -3.10105 -0.00002 0.00000 -0.03745 -0.03745 -3.13850 D30 1.17301 -0.00004 0.00000 -0.03855 -0.03855 1.13446 D31 -0.94310 -0.00005 0.00000 -0.03703 -0.03703 -0.98013 D32 -0.98805 -0.00004 0.00000 -0.03859 -0.03859 -1.02663 D33 -2.99717 -0.00006 0.00000 -0.03969 -0.03969 -3.03686 D34 1.16991 -0.00007 0.00000 -0.03817 -0.03816 1.13174 D35 0.81382 -0.00006 0.00000 -0.00330 -0.00331 0.81051 D36 -1.14992 -0.00002 0.00000 -0.00491 -0.00491 -1.15483 D37 2.99532 0.00002 0.00000 -0.00400 -0.00400 2.99132 D38 1.03174 -0.00004 0.00000 -0.02333 -0.02333 1.00841 D39 3.12363 -0.00005 0.00000 -0.02359 -0.02359 3.10004 D40 -1.06427 -0.00005 0.00000 -0.02355 -0.02355 -1.08783 D41 -3.10581 0.00001 0.00000 -0.02121 -0.02121 -3.12701 D42 -1.01392 0.00000 0.00000 -0.02146 -0.02146 -1.03538 D43 1.08137 0.00000 0.00000 -0.02143 -0.02143 1.05994 D44 -1.05462 -0.00004 0.00000 -0.02140 -0.02140 -1.07603 D45 1.03726 -0.00004 0.00000 -0.02166 -0.02166 1.01561 D46 3.13255 -0.00004 0.00000 -0.02162 -0.02162 3.11093 D47 0.20311 -0.00037 0.00000 -0.02773 -0.02773 0.17538 D48 -0.60901 0.00003 0.00000 0.00165 0.00166 -0.60735 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.246217 0.001800 NO RMS Displacement 0.056638 0.001200 NO Predicted change in Energy=-1.597338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602270 1.664475 -0.835623 2 1 0 -1.174355 2.560686 -0.379990 3 1 0 -1.396470 1.689584 -1.903971 4 1 0 -2.679129 1.685008 -0.682235 5 6 0 -1.010558 0.424014 -0.238235 6 1 0 -1.253498 -0.687001 -0.898841 7 6 0 0.494635 0.152566 -0.501415 8 1 0 0.702079 0.512555 -1.513878 9 6 0 1.470926 0.733608 0.499306 10 1 0 1.241396 0.355113 1.495679 11 1 0 1.297034 1.811386 0.528365 12 6 0 2.923684 0.447437 0.136455 13 1 0 3.164617 0.836544 -0.853773 14 1 0 3.596113 0.915192 0.854116 15 1 0 3.122905 -0.623030 0.133031 16 8 0 -1.433915 0.319543 1.051683 17 8 0 -1.072897 -0.898583 1.689686 18 1 0 -0.445500 -1.331004 1.081765 19 8 0 0.564264 -1.267386 -0.495624 20 8 0 -0.508359 -1.666251 -1.297609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092660 0.000000 3 H 1.088278 1.769370 0.000000 4 H 1.087923 1.767062 1.771404 0.000000 5 C 1.498579 2.147625 2.127268 2.138077 0.000000 6 H 2.378041 3.289824 2.584353 2.775927 1.315209 7 C 2.606640 2.932459 2.811737 3.529002 1.551951 8 H 2.664015 3.000258 2.437515 3.674078 2.137342 9 C 3.477511 3.333000 3.861552 4.418615 2.607216 10 H 3.903311 3.770748 4.505193 4.677867 2.842974 11 H 3.207493 2.737577 3.631261 4.158292 2.799546 12 C 4.786478 4.639662 4.936597 5.795976 3.952113 13 H 4.838286 4.692954 4.757532 5.907511 4.240419 14 H 5.517230 5.195001 5.756094 6.506278 4.759822 15 H 5.338375 5.372679 5.470129 6.297245 4.280146 16 O 2.323599 2.672037 3.257960 2.534072 1.361630 17 O 3.636851 4.032418 4.440459 3.857581 2.338809 18 H 3.739972 4.220570 4.352346 4.146942 2.267549 19 O 3.661322 4.205985 3.817275 4.389881 2.325327 20 O 3.536072 4.376365 3.523924 4.040032 2.396598 6 7 8 9 10 6 H 0.000000 7 C 1.979593 0.000000 8 H 2.375182 1.094398 0.000000 9 C 3.375712 1.514000 2.166310 0.000000 10 H 3.611679 2.141742 3.061550 1.090277 0.000000 11 H 3.845006 2.110918 2.492326 1.092103 1.749150 12 C 4.450577 2.528656 2.768279 1.524487 2.164742 13 H 4.673645 2.778630 2.569981 2.170255 3.074163 14 H 5.399871 3.469615 3.760977 2.162240 2.503994 15 H 4.496860 2.812805 3.140424 2.168792 2.520644 16 O 2.202323 2.481794 3.343925 2.985745 2.712137 17 O 2.603432 2.891884 3.924879 3.248398 2.639193 18 H 2.233921 2.364592 3.384230 2.876556 2.420730 19 O 1.950304 1.421670 2.055243 2.411618 2.656370 20 O 1.293513 2.224414 2.501825 3.592463 3.866524 11 12 13 14 15 11 H 0.000000 12 C 2.158689 0.000000 13 H 2.519620 1.090872 0.000000 14 H 2.488984 1.089033 1.763309 0.000000 15 H 3.068627 1.088853 1.762350 1.763524 0.000000 16 O 3.155557 4.454511 5.004453 5.069025 4.743097 17 O 3.782746 4.494102 5.237974 5.078150 4.483732 18 H 3.635560 3.925285 4.634384 4.629455 3.759632 19 O 3.326311 2.984461 3.364020 3.972098 2.712388 20 O 4.322913 4.278216 4.466735 5.304758 4.039940 16 17 18 19 20 16 O 0.000000 17 O 1.421694 0.000000 18 H 1.924104 0.974774 0.000000 19 O 2.984162 2.755339 1.873987 0.000000 20 O 3.212352 3.135594 2.403697 1.397423 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 -1.597437 1.634970 -0.899737 2 1 0 -1.173474 2.545206 -0.468886 3 1 0 -1.381987 1.626224 -1.966440 4 1 0 -2.675635 1.660266 -0.756816 5 6 0 -1.011403 0.414112 -0.258013 6 1 0 -1.248591 -0.717300 -0.885246 7 6 0 0.496051 0.134583 -0.498842 8 1 0 0.712710 0.462321 -1.520289 9 6 0 1.463378 0.747127 0.491745 10 1 0 1.224776 0.400381 1.497498 11 1 0 1.289452 1.825271 0.485060 12 6 0 2.919297 0.449719 0.151292 13 1 0 3.169249 0.807267 -0.848552 14 1 0 3.585309 0.940038 0.859817 15 1 0 3.118321 -0.620303 0.183596 16 8 0 -1.446421 0.350540 1.030689 17 8 0 -1.091432 -0.846725 1.710213 18 1 0 -0.458656 -1.298145 1.121997 19 8 0 0.565334 -1.284467 -0.447425 20 8 0 -0.500080 -1.708635 -1.246028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8678495 1.2495282 1.1617352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4646269633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4524897756 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003762 -0.001448 -0.006282 Ang= 0.86 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) = -497.812762266 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -0.000139612 0.000142239 -0.000091818 2 1 0.000055162 -0.000043696 -0.000086751 3 1 -0.000070865 -0.000042499 -0.000029370 4 1 0.000014552 0.000051610 0.000034604 5 6 0.000303627 0.000167926 -0.000101293 6 1 0.000195207 0.000235622 -0.000140977 7 6 0.000057943 -0.000227918 0.000311300 8 1 -0.000010995 -0.000005791 -0.000011242 9 6 -0.000098832 0.000046831 -0.000107549 10 1 -0.000118248 -0.000100832 -0.000023930 11 1 -0.000024713 0.000016130 -0.000037725 12 6 0.000002908 0.000083606 -0.000035471 13 1 0.000014244 0.000009113 0.000003656 14 1 -0.000001170 -0.000022743 -0.000004622 15 1 -0.000007195 -0.000007756 -0.000025544 16 8 -0.000334451 0.000045662 0.000301394 17 8 -0.000225201 -0.000171475 0.000558084 18 1 0.000492633 0.000154151 -0.000505879 19 8 0.000192532 -0.000045478 0.000363663 20 8 -0.000297529 -0.000284702 -0.000370530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558084 RMS 0.000188256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919347 RMS 0.000177809 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07761 0.00120 0.00190 0.00233 0.00416 Eigenvalues --- 0.00645 0.01393 0.02500 0.02922 0.03273 Eigenvalues --- 0.03551 0.03786 0.04319 0.04375 0.04500 Eigenvalues --- 0.04542 0.05122 0.05954 0.06305 0.07135 Eigenvalues --- 0.07364 0.09804 0.10266 0.11856 0.12122 Eigenvalues --- 0.12193 0.13390 0.13774 0.14158 0.14933 Eigenvalues --- 0.16006 0.17555 0.18902 0.19986 0.20847 Eigenvalues --- 0.23193 0.24818 0.27408 0.28085 0.29231 Eigenvalues --- 0.29956 0.31850 0.32369 0.32484 0.32643 Eigenvalues --- 0.32811 0.33047 0.33422 0.33460 0.33759 Eigenvalues --- 0.33880 0.35517 0.41565 0.55782 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73728 0.59616 0.11943 -0.11474 0.10736 A13 R6 A35 D20 D5 1 0.08044 -0.07007 0.06839 -0.06341 -0.05871 RFO step: Lambda0=3.162413999D-08 Lambda=-3.92306014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430905 RMS(Int)= 0.00021197 Iteration 2 RMS(Cart)= 0.00022123 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00005 0.00000 -0.00011 -0.00011 2.06472 R2 2.05655 0.00002 0.00000 0.00021 0.00021 2.05676 R3 2.05588 -0.00001 0.00000 -0.00018 -0.00018 2.05569 R4 2.83190 0.00022 0.00000 0.00063 0.00063 2.83254 R5 2.48538 0.00002 0.00000 -0.00145 -0.00145 2.48393 R6 2.93276 -0.00014 0.00000 -0.00070 -0.00070 2.93207 R7 2.57311 0.00035 0.00000 0.00101 0.00101 2.57411 R8 2.44439 0.00009 0.00000 0.00255 0.00255 2.44694 R9 2.06811 0.00001 0.00000 0.00007 0.00007 2.06819 R10 2.86104 -0.00030 0.00000 -0.00074 -0.00074 2.86030 R11 2.68657 0.00016 0.00000 0.00026 0.00026 2.68683 R12 2.06032 0.00004 0.00000 0.00012 0.00012 2.06045 R13 2.06377 0.00002 0.00000 0.00002 0.00002 2.06379 R14 2.88086 0.00001 0.00000 -0.00007 -0.00007 2.88079 R15 2.06145 0.00000 0.00000 -0.00002 -0.00002 2.06143 R16 2.05797 -0.00001 0.00000 -0.00006 -0.00006 2.05792 R17 2.05763 0.00001 0.00000 0.00010 0.00010 2.05773 R18 2.68661 0.00010 0.00000 0.00109 0.00109 2.68770 R19 1.84206 0.00056 0.00000 0.00176 0.00176 1.84381 R20 2.64075 0.00038 0.00000 0.00178 0.00178 2.64253 A1 1.89270 0.00000 0.00000 -0.00075 -0.00075 1.89195 A2 1.88954 0.00000 0.00000 0.00075 0.00075 1.89029 A3 1.93700 -0.00001 0.00000 0.00037 0.00037 1.93737 A4 1.90197 -0.00002 0.00000 -0.00001 -0.00001 1.90197 A5 1.91321 -0.00001 0.00000 -0.00068 -0.00068 1.91254 A6 1.92864 0.00005 0.00000 0.00031 0.00031 1.92894 A7 2.01095 -0.00013 0.00000 -0.00145 -0.00146 2.00950 A8 2.04894 0.00023 0.00000 -0.00054 -0.00054 2.04840 A9 1.89482 0.00017 0.00000 0.00203 0.00203 1.89686 A10 1.51699 -0.00006 0.00000 -0.00116 -0.00117 1.51583 A11 1.93220 0.00003 0.00000 0.00035 0.00035 1.93255 A12 2.03620 -0.00031 0.00000 -0.00001 -0.00001 2.03619 A13 2.32945 0.00022 0.00000 0.00128 0.00128 2.33074 A14 1.85791 0.00004 0.00000 -0.00081 -0.00081 1.85710 A15 2.03331 -0.00017 0.00000 -0.00034 -0.00034 2.03297 A16 1.79416 0.00006 0.00000 0.00041 0.00041 1.79456 A17 1.94231 0.00004 0.00000 -0.00012 -0.00012 1.94218 A18 1.89972 -0.00003 0.00000 -0.00024 -0.00024 1.89948 A19 1.92734 0.00006 0.00000 0.00109 0.00109 1.92844 A20 1.91247 -0.00013 0.00000 -0.00102 -0.00102 1.91145 A21 1.86885 0.00001 0.00000 0.00010 0.00010 1.86895 A22 1.96615 0.00002 0.00000 -0.00001 -0.00001 1.96614 A23 1.85956 0.00003 0.00000 0.00008 0.00008 1.85964 A24 1.93154 0.00010 0.00000 0.00069 0.00069 1.93223 A25 1.92125 -0.00003 0.00000 0.00014 0.00014 1.92139 A26 1.93860 0.00002 0.00000 -0.00014 -0.00014 1.93847 A27 1.92936 0.00002 0.00000 0.00039 0.00039 1.92975 A28 1.93869 -0.00001 0.00000 -0.00012 -0.00012 1.93856 A29 1.88453 -0.00001 0.00000 0.00000 0.00000 1.88453 A30 1.88326 -0.00001 0.00000 -0.00002 -0.00002 1.88324 A31 1.88742 0.00000 0.00000 -0.00011 -0.00011 1.88731 A32 1.99535 -0.00092 0.00000 -0.00179 -0.00179 1.99356 A33 1.83761 -0.00073 0.00000 -0.00270 -0.00270 1.83491 A34 1.81847 -0.00007 0.00000 -0.00101 -0.00101 1.81746 A35 1.61998 -0.00022 0.00000 -0.00153 -0.00153 1.61844 D1 -2.90970 0.00010 0.00000 0.04058 0.04058 -2.86912 D2 -1.16083 0.00008 0.00000 0.03791 0.03791 -1.12292 D3 1.19561 0.00002 0.00000 0.03954 0.03954 1.23515 D4 -0.81942 0.00008 0.00000 0.03944 0.03944 -0.77998 D5 0.92945 0.00006 0.00000 0.03677 0.03677 0.96622 D6 -2.99730 0.00000 0.00000 0.03840 0.03840 -2.95890 D7 1.27710 0.00008 0.00000 0.03919 0.03919 1.31628 D8 3.02596 0.00005 0.00000 0.03652 0.03652 3.06249 D9 -0.90078 0.00000 0.00000 0.03815 0.03815 -0.86263 D10 2.30128 0.00011 0.00000 0.00166 0.00166 2.30294 D11 0.22528 -0.00009 0.00000 0.00315 0.00315 0.22843 D12 -1.82363 0.00026 0.00000 0.00357 0.00357 -1.82006 D13 -0.61287 0.00012 0.00000 -0.00086 -0.00086 -0.61373 D14 1.56465 0.00009 0.00000 -0.00192 -0.00192 1.56273 D15 -2.60882 0.00011 0.00000 -0.00046 -0.00046 -2.60928 D16 1.42771 -0.00002 0.00000 -0.00328 -0.00328 1.42442 D17 -2.67796 -0.00005 0.00000 -0.00434 -0.00434 -2.68230 D18 -0.56825 -0.00003 0.00000 -0.00288 -0.00288 -0.57112 D19 -2.90654 -0.00006 0.00000 -0.00349 -0.00349 -2.91003 D20 -0.72902 -0.00009 0.00000 -0.00455 -0.00455 -0.73357 D21 1.38069 -0.00007 0.00000 -0.00308 -0.00308 1.37761 D22 3.01829 0.00023 0.00000 0.00580 0.00580 3.02409 D23 0.79463 0.00026 0.00000 0.00593 0.00593 0.80055 D24 -0.90200 0.00045 0.00000 0.00714 0.00714 -0.89486 D25 0.23489 0.00015 0.00000 -0.00203 -0.00203 0.23286 D26 1.01074 0.00002 0.00000 0.01278 0.01277 1.02351 D27 -0.99949 0.00004 0.00000 0.01315 0.01314 -0.98634 D28 -3.11407 0.00006 0.00000 0.01291 0.01291 -3.10116 D29 -3.13850 -0.00003 0.00000 0.01130 0.01130 -3.12720 D30 1.13446 0.00000 0.00000 0.01167 0.01167 1.14613 D31 -0.98013 0.00002 0.00000 0.01144 0.01144 -0.96869 D32 -1.02663 0.00001 0.00000 0.01166 0.01166 -1.01498 D33 -3.03686 0.00003 0.00000 0.01203 0.01203 -3.02483 D34 1.13174 0.00005 0.00000 0.01179 0.01179 1.14353 D35 0.81051 0.00010 0.00000 0.00251 0.00251 0.81302 D36 -1.15483 0.00004 0.00000 0.00333 0.00333 -1.15150 D37 2.99132 -0.00003 0.00000 0.00294 0.00294 2.99426 D38 1.00841 0.00004 0.00000 0.00675 0.00675 1.01516 D39 3.10004 0.00005 0.00000 0.00692 0.00692 3.10696 D40 -1.08783 0.00005 0.00000 0.00695 0.00695 -1.08087 D41 -3.12701 -0.00005 0.00000 0.00593 0.00593 -3.12108 D42 -1.03538 -0.00004 0.00000 0.00610 0.00610 -1.02928 D43 1.05994 -0.00004 0.00000 0.00613 0.00613 1.06607 D44 -1.07603 0.00003 0.00000 0.00654 0.00654 -1.06949 D45 1.01561 0.00004 0.00000 0.00671 0.00671 1.02232 D46 3.11093 0.00004 0.00000 0.00674 0.00674 3.11767 D47 0.17538 0.00038 0.00000 0.00465 0.00465 0.18003 D48 -0.60735 -0.00004 0.00000 0.00002 0.00002 -0.60734 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.063109 0.001800 NO RMS Displacement 0.014309 0.001200 NO Predicted change in Energy=-1.990615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597407 1.665419 -0.838789 2 1 0 -1.140959 2.560558 -0.409650 3 1 0 -1.420291 1.670574 -1.912658 4 1 0 -2.669079 1.707619 -0.656852 5 6 0 -1.011143 0.423155 -0.238942 6 1 0 -1.253592 -0.685327 -0.902448 7 6 0 0.493725 0.147841 -0.497753 8 1 0 0.703889 0.506450 -1.510188 9 6 0 1.468192 0.728903 0.504137 10 1 0 1.242388 0.342306 1.498320 11 1 0 1.287297 1.805317 0.540460 12 6 0 2.921924 0.454404 0.136364 13 1 0 3.159837 0.857154 -0.849114 14 1 0 3.593100 0.916055 0.859088 15 1 0 3.126168 -0.615036 0.119116 16 8 0 -1.439188 0.317004 1.049855 17 8 0 -1.074712 -0.901040 1.687331 18 1 0 -0.439918 -1.326138 1.080433 19 8 0 0.560386 -1.272388 -0.490841 20 8 0 -0.509913 -1.668375 -1.298975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092602 0.000000 3 H 1.088389 1.768935 0.000000 4 H 1.087825 1.767417 1.771410 0.000000 5 C 1.498913 2.148135 2.127153 2.138516 0.000000 6 H 2.376608 3.285012 2.568770 2.791077 1.314441 7 C 2.606182 2.915675 2.825620 3.530093 1.551583 8 H 2.662695 2.972206 2.455464 3.680747 2.136431 9 C 3.475401 3.316268 3.882135 4.407130 2.606290 10 H 3.908599 3.773769 4.526470 4.669949 2.846580 11 H 3.200534 2.714687 3.656088 4.134733 2.792966 12 C 4.779313 4.608800 4.953019 5.784381 3.951057 13 H 4.825430 4.646672 4.771829 5.893770 4.237657 14 H 5.512322 5.169662 5.778059 6.491497 4.758957 15 H 5.331999 5.345312 5.479270 6.291402 4.280582 16 O 2.325990 2.693070 3.257144 2.521764 1.362162 17 O 3.638847 4.047762 4.437628 3.852572 2.338389 18 H 3.737995 4.221163 4.347414 4.146204 2.264305 19 O 3.661673 4.194358 3.821736 4.397436 2.325516 20 O 3.536749 4.367263 3.514822 4.058529 2.397791 6 7 8 9 10 6 H 0.000000 7 C 1.977640 0.000000 8 H 2.370951 1.094437 0.000000 9 C 3.374408 1.513605 2.165905 0.000000 10 H 3.612427 2.140705 3.060726 1.090341 0.000000 11 H 3.839453 2.110656 2.496512 1.092112 1.749260 12 C 4.451185 2.528287 2.762883 1.524449 2.165255 13 H 4.675515 2.781139 2.567430 2.170115 3.074431 14 H 5.399801 3.469480 3.758828 2.162464 2.502728 15 H 4.497869 2.809317 3.127267 2.168709 2.523357 16 O 2.202407 2.481906 3.344022 2.986691 2.718936 17 O 2.604897 2.886995 3.920277 3.243921 2.636397 18 H 2.237079 2.352653 3.373127 2.862900 2.405928 19 O 1.950532 1.421809 2.055219 2.412314 2.651250 20 O 1.294865 2.224384 2.499557 3.593195 3.865004 11 12 13 14 15 11 H 0.000000 12 C 2.158764 0.000000 13 H 2.517207 1.090861 0.000000 14 H 2.491794 1.089003 1.763276 0.000000 15 H 3.068726 1.088905 1.762370 1.763469 0.000000 16 O 3.147741 4.457874 5.004885 5.071407 4.751573 17 O 3.770778 4.496201 5.239867 5.077035 4.493160 18 H 3.616746 3.919640 4.631215 4.619702 3.761218 19 O 3.326296 2.991999 3.379417 3.976046 2.717977 20 O 4.322038 4.282977 4.477470 5.307657 4.042473 16 17 18 19 20 16 O 0.000000 17 O 1.422270 0.000000 18 H 1.923381 0.975703 0.000000 19 O 2.982986 2.748796 1.863438 0.000000 20 O 3.212831 3.134618 2.404914 1.398365 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 -1.587117 1.644459 -0.897121 2 1 0 -1.131183 2.550290 -0.490458 3 1 0 -1.401463 1.617920 -1.969230 4 1 0 -2.660057 1.695157 -0.725097 5 6 0 -1.009678 0.418357 -0.256824 6 1 0 -1.250454 -0.708171 -0.889844 7 6 0 0.496295 0.131105 -0.495450 8 1 0 0.715656 0.459553 -1.516134 9 6 0 1.464659 0.738045 0.496969 10 1 0 1.229712 0.381140 1.500095 11 1 0 1.286983 1.815601 0.500619 12 6 0 2.920366 0.448602 0.148996 13 1 0 3.167405 0.821870 -0.845800 14 1 0 3.587279 0.928997 0.863402 15 1 0 3.121261 -0.621501 0.164398 16 8 0 -1.448286 0.350937 1.031028 17 8 0 -1.092848 -0.849194 1.706453 18 1 0 -0.454640 -1.293637 1.117251 19 8 0 0.558279 -1.288520 -0.446836 20 8 0 -0.506850 -1.704552 -1.251722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661036 1.2505397 1.1617794 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4805237471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4683796711 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001306 -0.000094 0.001513 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 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) = -497.812781167 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 0.000010739 -0.000013915 0.000016223 2 1 0.000000158 0.000009203 0.000004554 3 1 0.000009696 -0.000018389 0.000000617 4 1 0.000001457 -0.000006684 0.000006923 5 6 -0.000000994 0.000007289 -0.000016996 6 1 -0.000017080 -0.000004440 -0.000012001 7 6 -0.000004098 0.000015725 -0.000012480 8 1 -0.000000845 0.000001474 -0.000001454 9 6 0.000006865 0.000002821 0.000007613 10 1 0.000006686 0.000008038 -0.000002676 11 1 0.000001357 0.000001720 -0.000005294 12 6 -0.000000692 -0.000001508 0.000000858 13 1 -0.000000027 0.000004119 -0.000000455 14 1 -0.000000017 0.000002752 0.000000815 15 1 0.000000711 0.000003217 -0.000001417 16 8 -0.000010254 -0.000050302 0.000010816 17 8 0.000025563 0.000025410 -0.000040616 18 1 -0.000036222 0.000007260 0.000038038 19 8 -0.000021837 -0.000010500 -0.000025367 20 8 0.000028834 0.000016711 0.000032296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050302 RMS 0.000015615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060840 RMS 0.000013048 Search for a saddle point. Step number 13 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 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07751 0.00130 0.00170 0.00221 0.00415 Eigenvalues --- 0.00676 0.01402 0.02530 0.02918 0.03276 Eigenvalues --- 0.03552 0.03786 0.04319 0.04375 0.04500 Eigenvalues --- 0.04543 0.05129 0.05975 0.06320 0.07158 Eigenvalues --- 0.07364 0.09815 0.10267 0.11859 0.12122 Eigenvalues --- 0.12194 0.13445 0.13779 0.14169 0.14971 Eigenvalues --- 0.16012 0.17559 0.18943 0.19990 0.20873 Eigenvalues --- 0.23209 0.24816 0.27405 0.28088 0.29234 Eigenvalues --- 0.29972 0.31837 0.32369 0.32484 0.32645 Eigenvalues --- 0.32813 0.33048 0.33422 0.33459 0.33758 Eigenvalues --- 0.33880 0.35533 0.41619 0.55896 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.73768 0.59612 0.12001 -0.11491 0.10664 A13 R6 A35 D20 D5 1 0.08124 -0.07005 0.06771 -0.06238 -0.05893 RFO step: Lambda0=2.888149234D-10 Lambda=-1.09198296D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033838 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00001 0.00000 0.00003 0.00003 2.06475 R2 2.05676 0.00000 0.00000 0.00001 0.00001 2.05676 R3 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R4 2.83254 -0.00004 0.00000 -0.00010 -0.00010 2.83243 R5 2.48393 0.00000 0.00000 0.00000 0.00000 2.48393 R6 2.93207 0.00001 0.00000 -0.00005 -0.00005 2.93202 R7 2.57411 0.00002 0.00000 0.00002 0.00002 2.57413 R8 2.44694 -0.00001 0.00000 0.00008 0.00008 2.44702 R9 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R10 2.86030 0.00001 0.00000 0.00003 0.00003 2.86033 R11 2.68683 0.00000 0.00000 0.00001 0.00001 2.68684 R12 2.06045 -0.00001 0.00000 -0.00002 -0.00002 2.06043 R13 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R14 2.88079 0.00000 0.00000 0.00001 0.00001 2.88080 R15 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R17 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05773 R18 2.68770 -0.00003 0.00000 -0.00018 -0.00018 2.68752 R19 1.84381 -0.00005 0.00000 -0.00012 -0.00012 1.84369 R20 2.64253 -0.00003 0.00000 -0.00010 -0.00010 2.64242 A1 1.89195 0.00001 0.00000 0.00006 0.00006 1.89201 A2 1.89029 0.00000 0.00000 0.00001 0.00001 1.89030 A3 1.93737 0.00001 0.00000 0.00004 0.00004 1.93741 A4 1.90197 0.00002 0.00000 0.00008 0.00008 1.90204 A5 1.91254 -0.00003 0.00000 -0.00019 -0.00019 1.91235 A6 1.92894 -0.00001 0.00000 0.00000 0.00000 1.92894 A7 2.00950 0.00000 0.00000 0.00000 0.00000 2.00949 A8 2.04840 -0.00003 0.00000 -0.00014 -0.00014 2.04827 A9 1.89686 -0.00001 0.00000 -0.00007 -0.00007 1.89679 A10 1.51583 0.00001 0.00000 0.00008 0.00008 1.51591 A11 1.93255 0.00000 0.00000 -0.00008 -0.00008 1.93247 A12 2.03619 0.00003 0.00000 0.00023 0.00023 2.03642 A13 2.33074 -0.00002 0.00000 -0.00019 -0.00019 2.33055 A14 1.85710 0.00000 0.00000 -0.00006 -0.00006 1.85704 A15 2.03297 0.00002 0.00000 0.00013 0.00013 2.03309 A16 1.79456 -0.00001 0.00000 -0.00004 -0.00004 1.79453 A17 1.94218 -0.00001 0.00000 -0.00006 -0.00006 1.94212 A18 1.89948 0.00000 0.00000 -0.00003 -0.00003 1.89945 A19 1.92844 0.00000 0.00000 0.00005 0.00005 1.92849 A20 1.91145 0.00001 0.00000 0.00007 0.00007 1.91152 A21 1.86895 0.00000 0.00000 -0.00004 -0.00004 1.86891 A22 1.96614 0.00000 0.00000 -0.00002 -0.00002 1.96612 A23 1.85964 0.00000 0.00000 0.00005 0.00005 1.85968 A24 1.93223 0.00000 0.00000 -0.00001 -0.00001 1.93222 A25 1.92139 0.00000 0.00000 -0.00005 -0.00005 1.92134 A26 1.93847 0.00000 0.00000 0.00000 0.00000 1.93847 A27 1.92975 0.00000 0.00000 -0.00002 -0.00002 1.92973 A28 1.93856 0.00000 0.00000 0.00001 0.00001 1.93858 A29 1.88453 0.00000 0.00000 0.00000 0.00000 1.88453 A30 1.88324 0.00000 0.00000 0.00000 0.00000 1.88325 A31 1.88731 0.00000 0.00000 0.00001 0.00001 1.88731 A32 1.99356 0.00006 0.00000 0.00019 0.00019 1.99375 A33 1.83491 0.00003 0.00000 0.00012 0.00012 1.83504 A34 1.81746 0.00001 0.00000 0.00002 0.00002 1.81748 A35 1.61844 0.00002 0.00000 0.00013 0.00013 1.61857 D1 -2.86912 0.00000 0.00000 0.00016 0.00016 -2.86896 D2 -1.12292 0.00000 0.00000 0.00019 0.00019 -1.12273 D3 1.23515 0.00001 0.00000 0.00033 0.00033 1.23548 D4 -0.77998 0.00000 0.00000 0.00014 0.00014 -0.77984 D5 0.96622 0.00000 0.00000 0.00017 0.00017 0.96639 D6 -2.95890 0.00001 0.00000 0.00031 0.00031 -2.95859 D7 1.31628 0.00000 0.00000 0.00012 0.00012 1.31641 D8 3.06249 -0.00001 0.00000 0.00015 0.00015 3.06264 D9 -0.86263 0.00000 0.00000 0.00029 0.00029 -0.86234 D10 2.30294 -0.00001 0.00000 0.00024 0.00024 2.30319 D11 0.22843 0.00002 0.00000 0.00036 0.00036 0.22878 D12 -1.82006 -0.00002 0.00000 0.00009 0.00009 -1.81998 D13 -0.61373 -0.00001 0.00000 -0.00023 -0.00023 -0.61396 D14 1.56273 -0.00001 0.00000 -0.00027 -0.00027 1.56245 D15 -2.60928 0.00000 0.00000 -0.00016 -0.00016 -2.60944 D16 1.42442 0.00000 0.00000 -0.00022 -0.00022 1.42421 D17 -2.68230 -0.00001 0.00000 -0.00026 -0.00026 -2.68256 D18 -0.57112 0.00000 0.00000 -0.00015 -0.00015 -0.57127 D19 -2.91003 0.00000 0.00000 -0.00024 -0.00024 -2.91027 D20 -0.73357 0.00000 0.00000 -0.00028 -0.00028 -0.73385 D21 1.37761 0.00000 0.00000 -0.00017 -0.00017 1.37744 D22 3.02409 0.00000 0.00000 0.00095 0.00095 3.02504 D23 0.80055 0.00000 0.00000 0.00106 0.00106 0.80161 D24 -0.89486 -0.00002 0.00000 0.00090 0.00090 -0.89396 D25 0.23286 -0.00002 0.00000 -0.00037 -0.00037 0.23249 D26 1.02351 0.00000 0.00000 -0.00056 -0.00056 1.02295 D27 -0.98634 0.00000 0.00000 -0.00063 -0.00063 -0.98697 D28 -3.10116 0.00000 0.00000 -0.00053 -0.00053 -3.10169 D29 -3.12720 0.00000 0.00000 -0.00059 -0.00059 -3.12779 D30 1.14613 0.00000 0.00000 -0.00066 -0.00066 1.14547 D31 -0.96869 0.00000 0.00000 -0.00057 -0.00057 -0.96925 D32 -1.01498 0.00000 0.00000 -0.00063 -0.00063 -1.01561 D33 -3.02483 0.00000 0.00000 -0.00070 -0.00070 -3.02553 D34 1.14353 0.00000 0.00000 -0.00060 -0.00060 1.14293 D35 0.81302 0.00000 0.00000 -0.00002 -0.00002 0.81301 D36 -1.15150 0.00000 0.00000 0.00008 0.00008 -1.15142 D37 2.99426 0.00001 0.00000 0.00014 0.00014 2.99440 D38 1.01516 0.00000 0.00000 0.00025 0.00025 1.01541 D39 3.10696 0.00000 0.00000 0.00023 0.00023 3.10720 D40 -1.08087 0.00000 0.00000 0.00023 0.00023 -1.08064 D41 -3.12108 0.00000 0.00000 0.00032 0.00032 -3.12076 D42 -1.02928 0.00000 0.00000 0.00030 0.00030 -1.02898 D43 1.06607 0.00000 0.00000 0.00030 0.00030 1.06638 D44 -1.06949 0.00000 0.00000 0.00034 0.00034 -1.06914 D45 1.02232 0.00000 0.00000 0.00033 0.00033 1.02265 D46 3.11767 0.00000 0.00000 0.00033 0.00033 3.11800 D47 0.18003 -0.00001 0.00000 -0.00190 -0.00190 0.17813 D48 -0.60734 0.00000 0.00000 0.00013 0.00013 -0.60720 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.445474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4989 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3144 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5516 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3622 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2949 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5136 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4218 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5244 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4223 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9757 -DE/DX = -0.0001 ! ! R20 R(19,20) 1.3984 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3057 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0029 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9746 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5802 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5203 -DE/DX = 0.0 ! ! A7 A(1,5,6) 115.1358 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.3649 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.6818 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.8505 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.727 -DE/DX = 0.0 ! ! A12 A(7,5,16) 116.6649 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5413 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.4042 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.4804 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.821 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.279 -DE/DX = 0.0 ! ! A18 A(8,7,19) 108.832 -DE/DX = 0.0 ! ! A19 A(9,7,19) 110.4912 -DE/DX = 0.0 ! ! A20 A(7,9,10) 109.518 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0827 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6516 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.5492 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.7087 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0659 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5663 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.0716 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9757 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9018 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1347 -DE/DX = 0.0 ! ! A32 A(5,16,17) 114.2225 -DE/DX = 0.0001 ! ! A33 A(16,17,18) 105.1328 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.1328 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.7298 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -164.3884 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -64.3384 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 70.7688 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -44.6896 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 55.3604 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -169.5324 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 75.4175 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 175.4676 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -49.4253 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 131.949 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 13.088 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -104.2818 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -35.1642 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 89.5376 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -149.5007 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 81.6135 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -153.6847 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -32.723 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -166.7324 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -42.0306 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 78.9311 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 173.2678 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 45.8683 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -51.2716 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 13.3419 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 58.6428 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -56.5133 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -177.6836 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -179.1752 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 65.6686 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -55.5016 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -58.1539 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -173.31 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 65.5197 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 46.5828 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -65.976 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.5587 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.1644 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.0158 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.9294 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.8247 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.9733 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.0815 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.277 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.5744 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.6292 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 10.3149 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -34.7978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597407 1.665419 -0.838789 2 1 0 -1.140959 2.560558 -0.409650 3 1 0 -1.420291 1.670574 -1.912658 4 1 0 -2.669079 1.707619 -0.656852 5 6 0 -1.011143 0.423155 -0.238942 6 1 0 -1.253592 -0.685327 -0.902448 7 6 0 0.493725 0.147841 -0.497753 8 1 0 0.703889 0.506450 -1.510188 9 6 0 1.468192 0.728903 0.504137 10 1 0 1.242388 0.342306 1.498320 11 1 0 1.287297 1.805317 0.540460 12 6 0 2.921924 0.454404 0.136364 13 1 0 3.159837 0.857154 -0.849114 14 1 0 3.593100 0.916055 0.859088 15 1 0 3.126168 -0.615036 0.119116 16 8 0 -1.439188 0.317004 1.049855 17 8 0 -1.074712 -0.901040 1.687331 18 1 0 -0.439918 -1.326138 1.080433 19 8 0 0.560386 -1.272388 -0.490841 20 8 0 -0.509913 -1.668375 -1.298975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092602 0.000000 3 H 1.088389 1.768935 0.000000 4 H 1.087825 1.767417 1.771410 0.000000 5 C 1.498913 2.148135 2.127153 2.138516 0.000000 6 H 2.376608 3.285012 2.568770 2.791077 1.314441 7 C 2.606182 2.915675 2.825620 3.530093 1.551583 8 H 2.662695 2.972206 2.455464 3.680747 2.136431 9 C 3.475401 3.316268 3.882135 4.407130 2.606290 10 H 3.908599 3.773769 4.526470 4.669949 2.846580 11 H 3.200534 2.714687 3.656088 4.134733 2.792966 12 C 4.779313 4.608800 4.953019 5.784381 3.951057 13 H 4.825430 4.646672 4.771829 5.893770 4.237657 14 H 5.512322 5.169662 5.778059 6.491497 4.758957 15 H 5.331999 5.345312 5.479270 6.291402 4.280582 16 O 2.325990 2.693070 3.257144 2.521764 1.362162 17 O 3.638847 4.047762 4.437628 3.852572 2.338389 18 H 3.737995 4.221163 4.347414 4.146204 2.264305 19 O 3.661673 4.194358 3.821736 4.397436 2.325516 20 O 3.536749 4.367263 3.514822 4.058529 2.397791 6 7 8 9 10 6 H 0.000000 7 C 1.977640 0.000000 8 H 2.370951 1.094437 0.000000 9 C 3.374408 1.513605 2.165905 0.000000 10 H 3.612427 2.140705 3.060726 1.090341 0.000000 11 H 3.839453 2.110656 2.496512 1.092112 1.749260 12 C 4.451185 2.528287 2.762883 1.524449 2.165255 13 H 4.675515 2.781139 2.567430 2.170115 3.074431 14 H 5.399801 3.469480 3.758828 2.162464 2.502728 15 H 4.497869 2.809317 3.127267 2.168709 2.523357 16 O 2.202407 2.481906 3.344022 2.986691 2.718936 17 O 2.604897 2.886995 3.920277 3.243921 2.636397 18 H 2.237079 2.352653 3.373127 2.862900 2.405928 19 O 1.950532 1.421809 2.055219 2.412314 2.651250 20 O 1.294865 2.224384 2.499557 3.593195 3.865004 11 12 13 14 15 11 H 0.000000 12 C 2.158764 0.000000 13 H 2.517207 1.090861 0.000000 14 H 2.491794 1.089003 1.763276 0.000000 15 H 3.068726 1.088905 1.762370 1.763469 0.000000 16 O 3.147741 4.457874 5.004885 5.071407 4.751573 17 O 3.770778 4.496201 5.239867 5.077035 4.493160 18 H 3.616746 3.919640 4.631215 4.619702 3.761218 19 O 3.326296 2.991999 3.379417 3.976046 2.717977 20 O 4.322038 4.282977 4.477470 5.307657 4.042473 16 17 18 19 20 16 O 0.000000 17 O 1.422270 0.000000 18 H 1.923381 0.975703 0.000000 19 O 2.982986 2.748796 1.863438 0.000000 20 O 3.212831 3.134618 2.404914 1.398365 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 -1.587117 1.644459 -0.897121 2 1 0 -1.131183 2.550290 -0.490458 3 1 0 -1.401463 1.617920 -1.969230 4 1 0 -2.660057 1.695157 -0.725097 5 6 0 -1.009678 0.418357 -0.256824 6 1 0 -1.250454 -0.708171 -0.889844 7 6 0 0.496295 0.131105 -0.495450 8 1 0 0.715656 0.459553 -1.516134 9 6 0 1.464659 0.738045 0.496969 10 1 0 1.229712 0.381140 1.500095 11 1 0 1.286983 1.815601 0.500619 12 6 0 2.920366 0.448602 0.148996 13 1 0 3.167405 0.821870 -0.845800 14 1 0 3.587279 0.928997 0.863402 15 1 0 3.121261 -0.621501 0.164398 16 8 0 -1.448286 0.350937 1.031028 17 8 0 -1.092848 -0.849194 1.706453 18 1 0 -0.454640 -1.293637 1.117251 19 8 0 0.558279 -1.288520 -0.446836 20 8 0 -0.506850 -1.704552 -1.251722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661036 1.2505397 1.1617794 ********************************************************************** 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 -- -19.36048 -19.33788 -19.32420 -19.31108 -10.38222 Alpha occ. eigenvalues -- -10.37022 -10.30856 -10.30735 -10.28839 -1.27921 Alpha occ. eigenvalues -- -1.25440 -1.05670 -0.99766 -0.90391 -0.87630 Alpha occ. eigenvalues -- -0.80689 -0.74407 -0.71917 -0.64745 -0.62998 Alpha occ. eigenvalues -- -0.60702 -0.57562 -0.56450 -0.54619 -0.52716 Alpha occ. eigenvalues -- -0.52559 -0.51539 -0.50225 -0.49410 -0.47354 Alpha occ. eigenvalues -- -0.46879 -0.44337 -0.43956 -0.42406 -0.39285 Alpha occ. eigenvalues -- -0.35643 -0.31259 Alpha virt. eigenvalues -- 0.02503 0.03198 0.03814 0.04365 0.05401 Alpha virt. eigenvalues -- 0.05413 0.05762 0.06488 0.06686 0.07759 Alpha virt. eigenvalues -- 0.08082 0.08617 0.09856 0.10020 0.10783 Alpha virt. eigenvalues -- 0.11291 0.11382 0.12006 0.12679 0.12914 Alpha virt. eigenvalues -- 0.13166 0.13686 0.14323 0.14626 0.15065 Alpha virt. eigenvalues -- 0.15432 0.16174 0.16425 0.16881 0.17065 Alpha virt. eigenvalues -- 0.17918 0.19594 0.19806 0.20181 0.20647 Alpha virt. eigenvalues -- 0.21016 0.21318 0.21996 0.22607 0.23028 Alpha virt. eigenvalues -- 0.23727 0.23909 0.24540 0.24743 0.25263 Alpha virt. eigenvalues -- 0.25873 0.26356 0.26921 0.27245 0.27670 Alpha virt. eigenvalues -- 0.28383 0.28529 0.28756 0.29371 0.29912 Alpha virt. eigenvalues -- 0.30116 0.31870 0.32123 0.32882 0.33179 Alpha virt. eigenvalues -- 0.33692 0.33808 0.34102 0.34654 0.34898 Alpha virt. eigenvalues -- 0.36078 0.36579 0.36844 0.37716 0.37922 Alpha virt. eigenvalues -- 0.38562 0.38624 0.39254 0.39506 0.39794 Alpha virt. eigenvalues -- 0.39912 0.41096 0.41347 0.41454 0.41982 Alpha virt. eigenvalues -- 0.42799 0.43420 0.43777 0.43942 0.44393 Alpha virt. eigenvalues -- 0.45161 0.45642 0.46067 0.46555 0.47663 Alpha virt. eigenvalues -- 0.47972 0.48635 0.48701 0.49331 0.49655 Alpha virt. eigenvalues -- 0.50626 0.51293 0.52010 0.52246 0.52791 Alpha virt. eigenvalues -- 0.53635 0.54523 0.54600 0.54710 0.55386 Alpha virt. eigenvalues -- 0.55515 0.56694 0.57260 0.57502 0.58148 Alpha virt. eigenvalues -- 0.58425 0.59411 0.59960 0.60004 0.61049 Alpha virt. eigenvalues -- 0.62215 0.63029 0.63969 0.64714 0.65311 Alpha virt. eigenvalues -- 0.66466 0.66845 0.67337 0.67840 0.68659 Alpha virt. eigenvalues -- 0.69717 0.70877 0.71295 0.71911 0.73565 Alpha virt. eigenvalues -- 0.74388 0.75450 0.75737 0.76658 0.77153 Alpha virt. eigenvalues -- 0.77731 0.78213 0.78660 0.78734 0.79290 Alpha virt. eigenvalues -- 0.80345 0.81001 0.81745 0.82520 0.82919 Alpha virt. eigenvalues -- 0.83523 0.83987 0.84713 0.84909 0.85347 Alpha virt. eigenvalues -- 0.86055 0.87417 0.88017 0.89144 0.89557 Alpha virt. eigenvalues -- 0.89689 0.91135 0.91893 0.92205 0.92450 Alpha virt. eigenvalues -- 0.93535 0.94123 0.94896 0.95309 0.96333 Alpha virt. eigenvalues -- 0.96808 0.97289 0.97898 0.97980 0.98345 Alpha virt. eigenvalues -- 0.99088 0.99716 1.00435 1.01361 1.01599 Alpha virt. eigenvalues -- 1.02016 1.02225 1.02912 1.03257 1.04374 Alpha virt. eigenvalues -- 1.05425 1.07208 1.07853 1.08447 1.08551 Alpha virt. eigenvalues -- 1.08930 1.09424 1.10198 1.11409 1.11942 Alpha virt. eigenvalues -- 1.12892 1.13510 1.13916 1.14509 1.15151 Alpha virt. eigenvalues -- 1.16593 1.17279 1.18083 1.18699 1.19433 Alpha virt. eigenvalues -- 1.20255 1.20850 1.21388 1.22245 1.23157 Alpha virt. eigenvalues -- 1.23504 1.24200 1.24559 1.25291 1.25899 Alpha virt. eigenvalues -- 1.26870 1.27831 1.28646 1.29017 1.30293 Alpha virt. eigenvalues -- 1.30963 1.32152 1.33130 1.33816 1.34758 Alpha virt. eigenvalues -- 1.34947 1.36157 1.37425 1.38276 1.38603 Alpha virt. eigenvalues -- 1.39023 1.39643 1.40610 1.41737 1.42794 Alpha virt. eigenvalues -- 1.44472 1.45170 1.46095 1.46790 1.48023 Alpha virt. eigenvalues -- 1.48319 1.48641 1.48844 1.50112 1.50713 Alpha virt. eigenvalues -- 1.50941 1.52820 1.53266 1.54190 1.54872 Alpha virt. eigenvalues -- 1.55211 1.55428 1.56583 1.57547 1.57886 Alpha virt. eigenvalues -- 1.58359 1.58658 1.58941 1.59415 1.60938 Alpha virt. eigenvalues -- 1.61225 1.62374 1.63470 1.63699 1.64657 Alpha virt. eigenvalues -- 1.64910 1.65784 1.67240 1.67761 1.68502 Alpha virt. eigenvalues -- 1.68723 1.70073 1.71514 1.72142 1.72615 Alpha virt. eigenvalues -- 1.73791 1.74119 1.74925 1.76186 1.76520 Alpha virt. eigenvalues -- 1.77549 1.78381 1.78879 1.79491 1.80814 Alpha virt. eigenvalues -- 1.81458 1.82527 1.83690 1.84354 1.85273 Alpha virt. eigenvalues -- 1.86224 1.87688 1.88476 1.88772 1.89784 Alpha virt. eigenvalues -- 1.90747 1.92420 1.93471 1.94830 1.95507 Alpha virt. eigenvalues -- 1.96117 1.97538 1.98600 2.00217 2.01563 Alpha virt. eigenvalues -- 2.03218 2.04692 2.05025 2.05882 2.06711 Alpha virt. eigenvalues -- 2.07409 2.08204 2.08757 2.10978 2.11791 Alpha virt. eigenvalues -- 2.12252 2.12754 2.14113 2.14424 2.15180 Alpha virt. eigenvalues -- 2.16913 2.17271 2.19516 2.20838 2.21620 Alpha virt. eigenvalues -- 2.22551 2.23952 2.24431 2.26217 2.27151 Alpha virt. eigenvalues -- 2.28224 2.29169 2.31632 2.33356 2.34846 Alpha virt. eigenvalues -- 2.36007 2.36827 2.38102 2.38302 2.39525 Alpha virt. eigenvalues -- 2.41062 2.43252 2.44623 2.45216 2.46898 Alpha virt. eigenvalues -- 2.47853 2.49344 2.50929 2.52079 2.53521 Alpha virt. eigenvalues -- 2.56616 2.57917 2.58467 2.60111 2.60657 Alpha virt. eigenvalues -- 2.62192 2.63737 2.65122 2.67486 2.68419 Alpha virt. eigenvalues -- 2.69963 2.71950 2.73887 2.74391 2.77005 Alpha virt. eigenvalues -- 2.78087 2.80027 2.84924 2.86474 2.87633 Alpha virt. eigenvalues -- 2.88819 2.89974 2.91210 2.93135 2.94620 Alpha virt. eigenvalues -- 2.97498 2.99326 3.02189 3.03537 3.05439 Alpha virt. eigenvalues -- 3.06912 3.08361 3.09578 3.10763 3.13319 Alpha virt. eigenvalues -- 3.14186 3.18461 3.19111 3.19957 3.21713 Alpha virt. eigenvalues -- 3.22475 3.23700 3.25207 3.26349 3.27003 Alpha virt. eigenvalues -- 3.28599 3.31370 3.31659 3.33524 3.35612 Alpha virt. eigenvalues -- 3.38750 3.39056 3.39868 3.40444 3.42210 Alpha virt. eigenvalues -- 3.42590 3.44256 3.44634 3.46248 3.48145 Alpha virt. eigenvalues -- 3.48279 3.49837 3.52454 3.53347 3.53680 Alpha virt. eigenvalues -- 3.54480 3.55155 3.57768 3.58742 3.60724 Alpha virt. eigenvalues -- 3.61534 3.63855 3.65284 3.66438 3.67539 Alpha virt. eigenvalues -- 3.69452 3.70760 3.71856 3.72080 3.73091 Alpha virt. eigenvalues -- 3.74019 3.75720 3.77724 3.78127 3.78985 Alpha virt. eigenvalues -- 3.80141 3.81289 3.82611 3.84149 3.86290 Alpha virt. eigenvalues -- 3.88084 3.90191 3.92311 3.93058 3.94203 Alpha virt. eigenvalues -- 3.94957 3.95793 3.96643 3.99117 4.01213 Alpha virt. eigenvalues -- 4.02140 4.02631 4.03952 4.04928 4.06260 Alpha virt. eigenvalues -- 4.08306 4.09541 4.11035 4.11531 4.13545 Alpha virt. eigenvalues -- 4.14542 4.17638 4.18282 4.19433 4.20594 Alpha virt. eigenvalues -- 4.22968 4.24288 4.25226 4.27487 4.27725 Alpha virt. eigenvalues -- 4.29747 4.32008 4.32546 4.33872 4.34968 Alpha virt. eigenvalues -- 4.35690 4.37556 4.39308 4.40558 4.42499 Alpha virt. eigenvalues -- 4.44789 4.46123 4.47046 4.48744 4.50410 Alpha virt. eigenvalues -- 4.51945 4.52661 4.54277 4.55975 4.56615 Alpha virt. eigenvalues -- 4.58225 4.60210 4.60717 4.62148 4.63031 Alpha virt. eigenvalues -- 4.65261 4.68468 4.69031 4.71126 4.72666 Alpha virt. eigenvalues -- 4.74933 4.75658 4.77604 4.78080 4.79520 Alpha virt. eigenvalues -- 4.81795 4.82772 4.83512 4.87267 4.88490 Alpha virt. eigenvalues -- 4.90255 4.92006 4.93724 4.95192 4.96569 Alpha virt. eigenvalues -- 4.96926 5.00480 5.01551 5.02063 5.03330 Alpha virt. eigenvalues -- 5.06193 5.07321 5.08229 5.09341 5.11029 Alpha virt. eigenvalues -- 5.12526 5.13830 5.16952 5.18874 5.19234 Alpha virt. eigenvalues -- 5.20013 5.21380 5.21892 5.23737 5.27279 Alpha virt. eigenvalues -- 5.28781 5.30954 5.31803 5.34472 5.38061 Alpha virt. eigenvalues -- 5.38481 5.40163 5.42965 5.43698 5.45889 Alpha virt. eigenvalues -- 5.46296 5.48864 5.52180 5.54347 5.57012 Alpha virt. eigenvalues -- 5.63308 5.66652 5.68026 5.68679 5.74500 Alpha virt. eigenvalues -- 5.76884 5.80409 5.84851 5.86835 5.89529 Alpha virt. eigenvalues -- 5.92436 5.93004 5.95228 5.97107 5.98841 Alpha virt. eigenvalues -- 6.01621 6.05086 6.07917 6.09509 6.14000 Alpha virt. eigenvalues -- 6.16760 6.23005 6.25223 6.27496 6.31414 Alpha virt. eigenvalues -- 6.34925 6.46151 6.47129 6.50149 6.51042 Alpha virt. eigenvalues -- 6.54678 6.55333 6.55887 6.58974 6.61547 Alpha virt. eigenvalues -- 6.62164 6.64847 6.66238 6.67644 6.72278 Alpha virt. eigenvalues -- 6.73157 6.74873 6.77488 6.79867 6.88069 Alpha virt. eigenvalues -- 6.89945 6.93660 6.94435 6.95097 6.96786 Alpha virt. eigenvalues -- 6.99525 7.02090 7.07156 7.07887 7.08451 Alpha virt. eigenvalues -- 7.11736 7.13370 7.15765 7.17417 7.28427 Alpha virt. eigenvalues -- 7.29281 7.33546 7.41624 7.44151 7.45022 Alpha virt. eigenvalues -- 7.50374 7.54197 7.60803 7.62985 7.68541 Alpha virt. eigenvalues -- 7.89864 8.00526 8.01434 8.20286 8.42600 Alpha virt. eigenvalues -- 8.50364 14.37033 15.34125 15.61119 15.81968 Alpha virt. eigenvalues -- 17.13178 17.41152 18.28222 18.48153 19.21655 Beta occ. eigenvalues -- -19.35623 -19.33650 -19.32345 -19.30036 -10.37680 Beta occ. eigenvalues -- -10.36974 -10.30879 -10.30727 -10.28830 -1.27162 Beta occ. eigenvalues -- -1.24388 -1.05051 -0.98012 -0.89590 -0.87126 Beta occ. eigenvalues -- -0.80262 -0.73737 -0.71666 -0.63453 -0.62018 Beta occ. eigenvalues -- -0.59202 -0.57001 -0.55869 -0.53699 -0.52183 Beta occ. eigenvalues -- -0.51802 -0.50894 -0.49785 -0.48818 -0.46866 Beta occ. eigenvalues -- -0.45985 -0.44197 -0.42335 -0.41454 -0.36300 Beta occ. eigenvalues -- -0.33979 Beta virt. eigenvalues -- -0.06377 0.02613 0.03238 0.03887 0.04435 Beta virt. eigenvalues -- 0.05460 0.05491 0.05799 0.06574 0.06787 Beta virt. eigenvalues -- 0.07871 0.08163 0.08878 0.09970 0.10098 Beta virt. eigenvalues -- 0.10931 0.11358 0.11517 0.12111 0.12815 Beta virt. eigenvalues -- 0.13078 0.13300 0.13905 0.14416 0.14697 Beta virt. eigenvalues -- 0.15113 0.15555 0.16260 0.16536 0.16985 Beta virt. eigenvalues -- 0.17125 0.18081 0.19645 0.19943 0.20279 Beta virt. eigenvalues -- 0.20881 0.21268 0.21580 0.22237 0.22739 Beta virt. eigenvalues -- 0.23183 0.23875 0.24140 0.24740 0.24860 Beta virt. eigenvalues -- 0.25348 0.26052 0.26440 0.27214 0.27392 Beta virt. eigenvalues -- 0.27777 0.28643 0.28817 0.28994 0.29514 Beta virt. eigenvalues -- 0.30081 0.30301 0.31992 0.32218 0.32973 Beta virt. eigenvalues -- 0.33311 0.33799 0.33890 0.34471 0.34830 Beta virt. eigenvalues -- 0.35041 0.36164 0.36674 0.36947 0.37820 Beta virt. eigenvalues -- 0.37991 0.38690 0.38764 0.39390 0.39591 Beta virt. eigenvalues -- 0.39841 0.39967 0.41199 0.41444 0.41589 Beta virt. eigenvalues -- 0.42162 0.43097 0.43555 0.43891 0.44056 Beta virt. eigenvalues -- 0.44506 0.45255 0.45728 0.46237 0.46745 Beta virt. eigenvalues -- 0.47748 0.48033 0.48732 0.48865 0.49408 Beta virt. eigenvalues -- 0.49707 0.50718 0.51373 0.52165 0.52325 Beta virt. eigenvalues -- 0.52988 0.53701 0.54607 0.54706 0.54841 Beta virt. eigenvalues -- 0.55500 0.55570 0.56743 0.57343 0.57637 Beta virt. eigenvalues -- 0.58329 0.58484 0.59499 0.60048 0.60155 Beta virt. eigenvalues -- 0.61145 0.62312 0.63088 0.64115 0.64855 Beta virt. eigenvalues -- 0.65392 0.66553 0.66929 0.67435 0.67901 Beta virt. eigenvalues -- 0.68763 0.69808 0.70938 0.71365 0.71993 Beta virt. eigenvalues -- 0.73657 0.74457 0.75552 0.75827 0.76701 Beta virt. eigenvalues -- 0.77341 0.77819 0.78341 0.78750 0.78853 Beta virt. eigenvalues -- 0.79359 0.80439 0.81089 0.81829 0.82610 Beta virt. eigenvalues -- 0.83029 0.83583 0.84069 0.84832 0.85001 Beta virt. eigenvalues -- 0.85544 0.86114 0.87477 0.88090 0.89197 Beta virt. eigenvalues -- 0.89661 0.89773 0.91196 0.91965 0.92315 Beta virt. eigenvalues -- 0.92542 0.93615 0.94173 0.95009 0.95377 Beta virt. eigenvalues -- 0.96463 0.96949 0.97418 0.97993 0.98103 Beta virt. eigenvalues -- 0.98427 0.99159 0.99773 1.00691 1.01426 Beta virt. eigenvalues -- 1.01697 1.02111 1.02406 1.03000 1.03389 Beta virt. eigenvalues -- 1.04482 1.05499 1.07307 1.07889 1.08493 Beta virt. eigenvalues -- 1.08688 1.08987 1.09462 1.10312 1.11555 Beta virt. eigenvalues -- 1.12010 1.12948 1.13638 1.14033 1.14615 Beta virt. eigenvalues -- 1.15206 1.16643 1.17346 1.18157 1.18769 Beta virt. eigenvalues -- 1.19471 1.20394 1.20970 1.21492 1.22353 Beta virt. eigenvalues -- 1.23224 1.23632 1.24233 1.24642 1.25367 Beta virt. eigenvalues -- 1.25947 1.26931 1.27942 1.28687 1.29107 Beta virt. eigenvalues -- 1.30359 1.31040 1.32214 1.33198 1.33918 Beta virt. eigenvalues -- 1.34853 1.35040 1.36232 1.37525 1.38399 Beta virt. eigenvalues -- 1.38693 1.39155 1.39745 1.40707 1.41809 Beta virt. eigenvalues -- 1.42872 1.44615 1.45291 1.46185 1.46853 Beta virt. eigenvalues -- 1.48116 1.48520 1.48752 1.49052 1.50164 Beta virt. eigenvalues -- 1.50834 1.51009 1.52977 1.53356 1.54294 Beta virt. eigenvalues -- 1.54941 1.55346 1.55490 1.56685 1.57657 Beta virt. eigenvalues -- 1.57989 1.58460 1.58853 1.59091 1.59580 Beta virt. eigenvalues -- 1.61092 1.61389 1.62494 1.63639 1.63790 Beta virt. eigenvalues -- 1.64735 1.65003 1.65830 1.67348 1.67867 Beta virt. eigenvalues -- 1.68649 1.68814 1.70221 1.71655 1.72276 Beta virt. eigenvalues -- 1.73015 1.73903 1.74248 1.75000 1.76290 Beta virt. eigenvalues -- 1.76665 1.77691 1.78509 1.79029 1.79596 Beta virt. eigenvalues -- 1.80992 1.81623 1.82746 1.83965 1.84479 Beta virt. eigenvalues -- 1.85499 1.86466 1.87906 1.88602 1.88916 Beta virt. eigenvalues -- 1.89916 1.90893 1.92537 1.93595 1.95002 Beta virt. eigenvalues -- 1.95650 1.96298 1.97774 1.98717 2.00395 Beta virt. eigenvalues -- 2.01808 2.03347 2.04920 2.05148 2.06231 Beta virt. eigenvalues -- 2.06790 2.07653 2.08367 2.08868 2.11082 Beta virt. eigenvalues -- 2.11982 2.12383 2.12879 2.14227 2.14603 Beta virt. eigenvalues -- 2.15290 2.17171 2.17370 2.19673 2.20962 Beta virt. eigenvalues -- 2.21967 2.22779 2.24194 2.24602 2.26446 Beta virt. eigenvalues -- 2.27303 2.28380 2.29470 2.31803 2.33592 Beta virt. eigenvalues -- 2.35181 2.36221 2.37266 2.38395 2.38527 Beta virt. eigenvalues -- 2.39912 2.41231 2.43596 2.44843 2.45460 Beta virt. eigenvalues -- 2.47180 2.48168 2.49610 2.51220 2.52231 Beta virt. eigenvalues -- 2.53781 2.56843 2.58361 2.58876 2.60365 Beta virt. eigenvalues -- 2.60884 2.62545 2.63970 2.65519 2.67748 Beta virt. eigenvalues -- 2.68686 2.70210 2.72222 2.74273 2.74611 Beta virt. eigenvalues -- 2.77269 2.78466 2.80280 2.85189 2.86733 Beta virt. eigenvalues -- 2.87872 2.89015 2.90359 2.91545 2.93407 Beta virt. eigenvalues -- 2.94916 2.97749 2.99587 3.02864 3.03767 Beta virt. eigenvalues -- 3.05645 3.07098 3.08656 3.09796 3.11121 Beta virt. eigenvalues -- 3.13514 3.14472 3.18677 3.19437 3.20252 Beta virt. eigenvalues -- 3.21892 3.22888 3.23957 3.25420 3.26525 Beta virt. eigenvalues -- 3.27308 3.28852 3.31567 3.31968 3.33799 Beta virt. eigenvalues -- 3.35825 3.39041 3.39343 3.40139 3.40754 Beta virt. eigenvalues -- 3.42462 3.42738 3.44659 3.44781 3.46573 Beta virt. eigenvalues -- 3.48329 3.48556 3.50129 3.52581 3.53510 Beta virt. eigenvalues -- 3.53806 3.54746 3.55427 3.58015 3.58968 Beta virt. eigenvalues -- 3.60939 3.61767 3.64013 3.65477 3.66674 Beta virt. eigenvalues -- 3.67772 3.69646 3.70938 3.72050 3.72309 Beta virt. eigenvalues -- 3.73240 3.74132 3.76029 3.77858 3.78404 Beta virt. eigenvalues -- 3.79233 3.80439 3.81501 3.82941 3.84471 Beta virt. eigenvalues -- 3.86556 3.88265 3.90573 3.92667 3.93514 Beta virt. eigenvalues -- 3.94479 3.95131 3.96217 3.96966 3.99356 Beta virt. eigenvalues -- 4.01512 4.02388 4.02729 4.04303 4.05319 Beta virt. eigenvalues -- 4.06466 4.08690 4.09798 4.11225 4.11957 Beta virt. eigenvalues -- 4.13698 4.14828 4.17828 4.18515 4.19725 Beta virt. eigenvalues -- 4.20832 4.23266 4.24619 4.25441 4.27765 Beta virt. eigenvalues -- 4.28080 4.30039 4.32289 4.32819 4.34252 Beta virt. eigenvalues -- 4.35357 4.35986 4.37909 4.39527 4.40939 Beta virt. eigenvalues -- 4.42828 4.44918 4.46258 4.47187 4.49156 Beta virt. eigenvalues -- 4.50573 4.52226 4.53069 4.54517 4.56219 Beta virt. eigenvalues -- 4.57112 4.58429 4.60388 4.60953 4.62294 Beta virt. eigenvalues -- 4.63233 4.65573 4.68637 4.69443 4.71343 Beta virt. eigenvalues -- 4.72975 4.75043 4.75892 4.77898 4.78156 Beta virt. eigenvalues -- 4.79764 4.82059 4.83069 4.83634 4.87382 Beta virt. eigenvalues -- 4.88819 4.90543 4.92182 4.93937 4.95381 Beta virt. eigenvalues -- 4.96741 4.97023 5.00601 5.01659 5.02184 Beta virt. eigenvalues -- 5.03563 5.06263 5.07508 5.08336 5.09504 Beta virt. eigenvalues -- 5.11245 5.12724 5.13968 5.17075 5.18962 Beta virt. eigenvalues -- 5.19411 5.20242 5.21506 5.22020 5.24008 Beta virt. eigenvalues -- 5.27483 5.28892 5.31147 5.32034 5.34836 Beta virt. eigenvalues -- 5.38201 5.38679 5.40289 5.43116 5.43826 Beta virt. eigenvalues -- 5.45972 5.46439 5.49029 5.52317 5.54489 Beta virt. eigenvalues -- 5.57088 5.63915 5.66782 5.68136 5.69039 Beta virt. eigenvalues -- 5.74600 5.77298 5.80737 5.85169 5.87030 Beta virt. eigenvalues -- 5.89751 5.92531 5.93738 5.95404 5.97225 Beta virt. eigenvalues -- 5.98902 6.01792 6.05533 6.08264 6.09766 Beta virt. eigenvalues -- 6.14364 6.17204 6.23776 6.25571 6.27835 Beta virt. eigenvalues -- 6.32002 6.35822 6.46289 6.47764 6.50272 Beta virt. eigenvalues -- 6.51389 6.54998 6.55565 6.56069 6.59225 Beta virt. eigenvalues -- 6.62612 6.63746 6.65649 6.66895 6.68088 Beta virt. eigenvalues -- 6.73231 6.73900 6.75692 6.77982 6.80769 Beta virt. eigenvalues -- 6.88963 6.90710 6.94193 6.95420 6.96160 Beta virt. eigenvalues -- 6.97779 7.00022 7.03379 7.08169 7.08500 Beta virt. eigenvalues -- 7.09631 7.13041 7.14558 7.16597 7.18466 Beta virt. eigenvalues -- 7.29379 7.30500 7.34374 7.42175 7.45070 Beta virt. eigenvalues -- 7.45685 7.51380 7.55668 7.61252 7.63443 Beta virt. eigenvalues -- 7.70079 7.90716 8.01331 8.02626 8.20568 Beta virt. eigenvalues -- 8.43122 8.50636 14.38327 15.34783 15.61246 Beta virt. eigenvalues -- 15.82188 17.13506 17.41182 18.28296 18.48430 Beta virt. eigenvalues -- 19.21910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.756219 0.439047 0.434966 0.435782 -0.646409 -0.131690 2 H 0.439047 0.450363 -0.024707 -0.015782 -0.055621 0.002564 3 H 0.434966 -0.024707 0.389296 0.009546 -0.006891 -0.013679 4 H 0.435782 -0.015782 0.009546 0.370979 -0.069197 -0.015603 5 C -0.646409 -0.055621 -0.006891 -0.069197 6.829493 0.229899 6 H -0.131690 0.002564 -0.013679 -0.015603 0.229899 0.495425 7 C -0.065462 -0.053918 -0.031887 0.015091 -0.380721 -0.054598 8 H -0.038894 -0.007539 -0.008031 0.003232 -0.161281 -0.035415 9 C -0.083709 -0.004746 0.005738 0.000588 0.069377 0.008635 10 H -0.006152 -0.000455 0.000675 0.000056 -0.063605 -0.000734 11 H -0.018526 -0.006132 0.001767 -0.000738 0.038918 -0.000356 12 C 0.018380 0.006415 -0.001239 -0.000263 -0.020866 0.003565 13 H 0.002517 0.000836 -0.000180 0.000048 0.001586 0.000110 14 H 0.000401 0.000445 -0.000181 -0.000043 -0.000460 0.000711 15 H 0.001429 0.000238 0.000016 0.000089 0.004341 0.000097 16 O 0.052006 -0.003056 -0.004226 0.021148 -0.398214 -0.056571 17 O -0.010999 -0.005074 0.002513 -0.005124 -0.082176 0.060912 18 H 0.030573 0.002943 -0.000007 0.000239 0.026637 -0.003127 19 O -0.018250 0.000352 0.004697 -0.003231 0.034944 0.020258 20 O 0.014785 0.000169 -0.002517 0.002802 -0.083011 0.053793 7 8 9 10 11 12 1 C -0.065462 -0.038894 -0.083709 -0.006152 -0.018526 0.018380 2 H -0.053918 -0.007539 -0.004746 -0.000455 -0.006132 0.006415 3 H -0.031887 -0.008031 0.005738 0.000675 0.001767 -0.001239 4 H 0.015091 0.003232 0.000588 0.000056 -0.000738 -0.000263 5 C -0.380721 -0.161281 0.069377 -0.063605 0.038918 -0.020866 6 H -0.054598 -0.035415 0.008635 -0.000734 -0.000356 0.003565 7 C 6.315511 0.250114 -0.311932 -0.068468 -0.006662 0.068134 8 H 0.250114 0.670606 -0.027711 0.016344 -0.001278 -0.036486 9 C -0.311932 -0.027711 5.925732 0.443485 0.387708 -0.063456 10 H -0.068468 0.016344 0.443485 0.529055 -0.039498 -0.050780 11 H -0.006662 -0.001278 0.387708 -0.039498 0.416829 -0.026765 12 C 0.068134 -0.036486 -0.063456 -0.050780 -0.026765 5.918776 13 H -0.022039 -0.008253 0.031782 -0.000036 -0.001221 0.379463 14 H 0.019104 -0.009240 -0.057539 -0.008496 -0.006135 0.445975 15 H -0.027830 -0.003392 0.028680 -0.007466 0.001465 0.374435 16 O 0.023223 0.023921 0.097625 0.015404 0.009982 -0.006612 17 O -0.021016 -0.003489 -0.027199 0.001211 -0.000399 -0.002536 18 H -0.036763 -0.006432 -0.011288 -0.021059 -0.005140 0.004812 19 O -0.133814 -0.097267 0.061915 0.004421 -0.002118 0.009788 20 O -0.067961 -0.022009 -0.015852 -0.004863 -0.000570 -0.004642 13 14 15 16 17 18 1 C 0.002517 0.000401 0.001429 0.052006 -0.010999 0.030573 2 H 0.000836 0.000445 0.000238 -0.003056 -0.005074 0.002943 3 H -0.000180 -0.000181 0.000016 -0.004226 0.002513 -0.000007 4 H 0.000048 -0.000043 0.000089 0.021148 -0.005124 0.000239 5 C 0.001586 -0.000460 0.004341 -0.398214 -0.082176 0.026637 6 H 0.000110 0.000711 0.000097 -0.056571 0.060912 -0.003127 7 C -0.022039 0.019104 -0.027830 0.023223 -0.021016 -0.036763 8 H -0.008253 -0.009240 -0.003392 0.023921 -0.003489 -0.006432 9 C 0.031782 -0.057539 0.028680 0.097625 -0.027199 -0.011288 10 H -0.000036 -0.008496 -0.007466 0.015404 0.001211 -0.021059 11 H -0.001221 -0.006135 0.001465 0.009982 -0.000399 -0.005140 12 C 0.379463 0.445975 0.374435 -0.006612 -0.002536 0.004812 13 H 0.367121 -0.006223 0.009417 -0.000054 -0.000168 0.000537 14 H -0.006223 0.394546 -0.015198 -0.001373 -0.000323 0.000660 15 H 0.009417 -0.015198 0.352832 0.000115 -0.000009 0.000982 16 O -0.000054 -0.001373 0.000115 8.968408 -0.291964 0.014760 17 O -0.000168 -0.000323 -0.000009 -0.291964 8.823340 0.070913 18 H 0.000537 0.000660 0.000982 0.014760 0.070913 0.596014 19 O -0.007574 0.001323 0.000594 0.027917 -0.030310 -0.000756 20 O 0.000928 -0.000594 -0.000532 0.011600 0.002155 0.008868 19 20 1 C -0.018250 0.014785 2 H 0.000352 0.000169 3 H 0.004697 -0.002517 4 H -0.003231 0.002802 5 C 0.034944 -0.083011 6 H 0.020258 0.053793 7 C -0.133814 -0.067961 8 H -0.097267 -0.022009 9 C 0.061915 -0.015852 10 H 0.004421 -0.004863 11 H -0.002118 -0.000570 12 C 0.009788 -0.004642 13 H -0.007574 0.000928 14 H 0.001323 -0.000594 15 H 0.000594 -0.000532 16 O 0.027917 0.011600 17 O -0.030310 0.002155 18 H -0.000756 0.008868 19 O 8.849424 -0.223226 20 O -0.223226 8.859373 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.034118 0.001707 -0.004737 0.012665 -0.122023 0.000868 2 H 0.001707 0.006558 0.002795 -0.000246 0.001163 -0.000783 3 H -0.004737 0.002795 -0.000670 -0.001205 0.004494 -0.000215 4 H 0.012665 -0.000246 -0.001205 0.007855 -0.023310 0.001260 5 C -0.122023 0.001163 0.004494 -0.023310 0.753074 0.009746 6 H 0.000868 -0.000783 -0.000215 0.001260 0.009746 -0.066720 7 C 0.013271 0.000168 0.000022 0.000828 0.014960 0.018907 8 H 0.010129 0.000609 -0.000324 0.000446 -0.009278 -0.001328 9 C -0.006194 0.000362 -0.000455 -0.000326 -0.000537 -0.004264 10 H -0.001773 0.000355 -0.000041 -0.000210 0.006122 -0.001214 11 H -0.004870 -0.000387 0.000552 -0.000439 0.000137 -0.000657 12 C 0.000961 -0.000077 0.000029 0.000082 -0.002943 -0.000383 13 H -0.000065 -0.000031 -0.000011 0.000008 0.000226 -0.000066 14 H 0.000297 0.000010 -0.000012 0.000021 -0.000606 0.000005 15 H 0.000408 0.000040 -0.000051 0.000023 -0.000754 0.000201 16 O 0.017607 0.001452 -0.000074 0.003634 -0.098300 0.001031 17 O 0.001957 0.000302 -0.000201 0.000106 0.001744 0.000088 18 H 0.003076 0.000178 -0.000155 0.000275 -0.008215 0.001444 19 O -0.003337 0.000097 -0.000230 -0.000299 0.006439 -0.000634 20 O 0.019949 0.000693 0.000396 0.001837 -0.103565 -0.046541 7 8 9 10 11 12 1 C 0.013271 0.010129 -0.006194 -0.001773 -0.004870 0.000961 2 H 0.000168 0.000609 0.000362 0.000355 -0.000387 -0.000077 3 H 0.000022 -0.000324 -0.000455 -0.000041 0.000552 0.000029 4 H 0.000828 0.000446 -0.000326 -0.000210 -0.000439 0.000082 5 C 0.014960 -0.009278 -0.000537 0.006122 0.000137 -0.002943 6 H 0.018907 -0.001328 -0.004264 -0.001214 -0.000657 -0.000383 7 C 0.011097 -0.003024 0.015878 0.012430 0.002109 -0.001717 8 H -0.003024 0.006009 -0.006429 -0.000675 -0.003331 0.001134 9 C 0.015878 -0.006429 0.010080 -0.008789 -0.005026 0.001762 10 H 0.012430 -0.000675 -0.008789 -0.007187 0.001779 0.000739 11 H 0.002109 -0.003331 -0.005026 0.001779 0.014666 -0.002897 12 C -0.001717 0.001134 0.001762 0.000739 -0.002897 0.007598 13 H 0.000293 0.000093 -0.000834 -0.000369 0.000245 0.000068 14 H -0.002206 0.000003 0.002056 -0.000018 -0.001989 0.001881 15 H -0.004915 0.000993 0.002774 0.000207 -0.001357 -0.002077 16 O -0.003846 0.000381 0.001469 -0.000478 0.004682 0.000252 17 O -0.000387 0.000801 0.000549 -0.001410 -0.001699 0.000433 18 H -0.002565 0.000707 0.001194 -0.000212 -0.001178 0.000291 19 O 0.001290 -0.004289 -0.001895 -0.001033 -0.000670 0.000327 20 O -0.010887 0.011450 0.002300 0.000245 -0.000933 -0.000154 13 14 15 16 17 18 1 C -0.000065 0.000297 0.000408 0.017607 0.001957 0.003076 2 H -0.000031 0.000010 0.000040 0.001452 0.000302 0.000178 3 H -0.000011 -0.000012 -0.000051 -0.000074 -0.000201 -0.000155 4 H 0.000008 0.000021 0.000023 0.003634 0.000106 0.000275 5 C 0.000226 -0.000606 -0.000754 -0.098300 0.001744 -0.008215 6 H -0.000066 0.000005 0.000201 0.001031 0.000088 0.001444 7 C 0.000293 -0.002206 -0.004915 -0.003846 -0.000387 -0.002565 8 H 0.000093 0.000003 0.000993 0.000381 0.000801 0.000707 9 C -0.000834 0.002056 0.002774 0.001469 0.000549 0.001194 10 H -0.000369 -0.000018 0.000207 -0.000478 -0.001410 -0.000212 11 H 0.000245 -0.001989 -0.001357 0.004682 -0.001699 -0.001178 12 C 0.000068 0.001881 -0.002077 0.000252 0.000433 0.000291 13 H 0.000416 -0.000023 0.000112 -0.000010 0.000005 0.000041 14 H -0.000023 0.001057 -0.000202 -0.000115 0.000134 0.000060 15 H 0.000112 -0.000202 0.001831 -0.000174 0.000246 0.000199 16 O -0.000010 -0.000115 -0.000174 0.219834 -0.015878 -0.003177 17 O 0.000005 0.000134 0.000246 -0.015878 0.033976 0.004587 18 H 0.000041 0.000060 0.000199 -0.003177 0.004587 -0.000819 19 O 0.000005 0.000313 0.002597 0.000328 -0.002008 -0.001365 20 O -0.000022 -0.000055 -0.000150 0.010400 -0.000076 0.004748 19 20 1 C -0.003337 0.019949 2 H 0.000097 0.000693 3 H -0.000230 0.000396 4 H -0.000299 0.001837 5 C 0.006439 -0.103565 6 H -0.000634 -0.046541 7 C 0.001290 -0.010887 8 H -0.004289 0.011450 9 C -0.001895 0.002300 10 H -0.001033 0.000245 11 H -0.000670 -0.000933 12 C 0.000327 -0.000154 13 H 0.000005 -0.000022 14 H 0.000313 -0.000055 15 H 0.002597 -0.000150 16 O 0.000328 0.010400 17 O -0.002008 -0.000076 18 H -0.001365 0.004748 19 O 0.061905 -0.031932 20 O -0.031932 0.551469 Mulliken charges and spin densities: 1 2 1 C -1.166015 -0.025987 2 H 0.273659 0.014964 3 H 0.244332 -0.000092 4 H 0.250381 0.003006 5 C 0.733254 0.428574 6 H 0.435803 -0.089257 7 C 0.591895 0.061706 8 H 0.502502 0.004077 9 C -0.457834 0.003675 10 H 0.260960 -0.001531 11 H 0.258869 -0.001264 12 C -1.016097 0.005307 13 H 0.251403 0.000078 14 H 0.242640 0.000611 15 H 0.279697 -0.000049 16 O -0.504039 0.139020 17 O -0.480260 0.023268 18 H 0.326632 -0.000886 19 O -0.499087 0.025609 20 O -0.528695 0.409172 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.397644 -0.008109 5 C 0.733254 0.428574 7 C 1.094397 0.065782 9 C 0.061995 0.000879 12 C -0.242358 0.005947 16 O -0.504039 0.139020 17 O -0.153627 0.022382 19 O -0.499087 0.025609 20 O -0.092891 0.319915 Electronic spatial extent (au): = 1261.7718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2570 Y= 3.4041 Z= -1.0199 Tot= 3.7694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5791 YY= -56.8160 ZZ= -58.6063 XY= -1.3610 XZ= 4.1335 YZ= -3.9511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7547 YY= -0.4822 ZZ= -2.2725 XY= -1.3610 XZ= 4.1335 YZ= -3.9511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4813 YYY= -0.5342 ZZZ= -1.8585 XYY= -2.4946 XXY= 1.7707 XXZ= -3.9407 XZZ= 3.3307 YZZ= 2.2682 YYZ= 6.9903 XYZ= 1.0350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.5262 YYYY= -431.2063 ZZZZ= -351.5385 XXXY= -5.3155 XXXZ= 5.8436 YYYX= -6.4749 YYYZ= -8.5531 ZZZX= -1.3936 ZZZY= -1.7278 XXYY= -208.6269 XXZZ= -197.9292 YYZZ= -133.3019 XXYZ= 2.9990 YYXZ= -0.8375 ZZXY= -2.6241 N-N= 5.194683796711D+02 E-N=-2.205229892265D+03 KE= 4.949747288595D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00791 -8.89543 -3.17411 -2.96720 2 H(1) 0.01163 51.97526 18.54606 17.33708 3 H(1) 0.00175 7.81904 2.79003 2.60815 4 H(1) 0.00321 14.35687 5.12289 4.78894 5 C(13) 0.03945 44.35362 15.82647 14.79477 6 H(1) -0.00943 -42.15782 -15.04296 -14.06234 7 C(13) -0.01328 -14.93475 -5.32909 -4.98170 8 H(1) 0.00106 4.72676 1.68663 1.57668 9 C(13) 0.00126 1.41985 0.50664 0.47361 10 H(1) -0.00018 -0.82222 -0.29339 -0.27426 11 H(1) 0.00046 2.07598 0.74076 0.69247 12 C(13) 0.00230 2.58333 0.92180 0.86171 13 H(1) 0.00005 0.23151 0.08261 0.07722 14 H(1) 0.00035 1.56995 0.56020 0.52368 15 H(1) -0.00007 -0.31123 -0.11105 -0.10381 16 O(17) 0.02290 -13.88184 -4.95338 -4.63048 17 O(17) 0.00661 -4.00997 -1.43086 -1.33758 18 H(1) -0.00081 -3.61372 -1.28947 -1.20541 19 O(17) 0.04547 -27.56593 -9.83621 -9.19500 20 O(17) 0.04361 -26.43466 -9.43254 -8.81765 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006963 0.013492 -0.006529 2 Atom -0.004419 0.008564 -0.004145 3 Atom -0.005323 0.002492 0.002831 4 Atom 0.001883 0.002138 -0.004021 5 Atom -0.021004 0.155792 -0.134788 6 Atom -0.057059 0.103586 -0.046527 7 Atom 0.046645 -0.000549 -0.046096 8 Atom 0.001677 -0.002096 0.000420 9 Atom 0.008893 -0.007619 -0.001275 10 Atom 0.003091 -0.004043 0.000952 11 Atom 0.002100 0.001189 -0.003288 12 Atom 0.009077 -0.003961 -0.005116 13 Atom 0.002706 -0.001372 -0.001334 14 Atom 0.001738 -0.000849 -0.000888 15 Atom 0.003517 -0.001330 -0.002187 16 Atom 0.221920 -0.143730 -0.078190 17 Atom 0.057165 0.045470 -0.102635 18 Atom -0.008891 0.001094 0.007797 19 Atom 0.099115 -0.135004 0.035889 20 Atom 0.355480 0.066488 -0.421968 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002549 0.002191 -0.000576 2 Atom -0.000556 0.000572 -0.001485 3 Atom -0.002029 0.002001 -0.008232 4 Atom -0.008442 0.002095 -0.002023 5 Atom 0.319739 0.182517 0.233102 6 Atom -0.050043 -0.014474 0.084656 7 Atom -0.060606 -0.013355 0.016678 8 Atom 0.003605 -0.007355 -0.003475 9 Atom 0.004101 0.011524 0.002948 10 Atom 0.000961 0.004408 0.001216 11 Atom 0.004818 0.001996 0.002685 12 Atom -0.001898 0.001142 0.000288 13 Atom 0.001572 -0.000921 -0.000136 14 Atom 0.000908 0.001075 0.000777 15 Atom 0.000124 0.001378 0.000371 16 Atom 0.379945 0.450583 0.277473 17 Atom 0.146722 -0.036539 0.008166 18 Atom -0.007166 -0.002292 0.001409 19 Atom -0.029849 -0.252371 0.006384 20 Atom -1.118373 -0.802134 0.707210 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.215 -0.433 -0.405 0.7611 0.0696 -0.6449 1 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.6364 0.1128 0.7631 Bcc 0.0138 1.857 0.663 0.619 -0.1258 0.9912 -0.0416 Baa -0.0049 -2.610 -0.931 -0.870 0.7509 -0.0417 -0.6591 2 H(1) Bbb -0.0039 -2.067 -0.737 -0.689 0.6588 0.1182 0.7430 Bcc 0.0088 4.676 1.669 1.560 -0.0469 0.9921 -0.1162 Baa -0.0058 -3.105 -1.108 -1.036 0.9672 0.2535 0.0175 3 H(1) Bbb -0.0056 -2.968 -1.059 -0.990 -0.1905 0.6778 0.7102 Bcc 0.0114 6.073 2.167 2.026 0.1681 -0.6902 0.7038 Baa -0.0064 -3.434 -1.225 -1.145 0.7165 0.6965 -0.0381 4 H(1) Bbb -0.0046 -2.445 -0.872 -0.815 -0.1058 0.1625 0.9810 Bcc 0.0110 5.878 2.097 1.961 -0.6895 0.6989 -0.1901 Baa -0.2693 -36.133 -12.893 -12.053 -0.6755 0.1082 0.7294 5 C(13) Bbb -0.2615 -35.095 -12.523 -11.706 -0.4854 0.6793 -0.5504 Bcc 0.5308 71.228 25.416 23.759 0.5550 0.7258 0.4064 Baa -0.0875 -46.667 -16.652 -15.567 -0.3621 -0.4553 0.8134 6 H(1) Bbb -0.0668 -35.643 -12.718 -11.889 0.9014 0.0512 0.4299 Bcc 0.1543 82.310 29.370 27.456 -0.2373 0.8889 0.3919 Baa -0.0527 -7.070 -2.523 -2.358 -0.1790 -0.4824 0.8575 7 C(13) Bbb -0.0384 -5.159 -1.841 -1.721 0.5548 0.6703 0.4929 Bcc 0.0911 12.230 4.364 4.079 0.8125 -0.5639 -0.1476 Baa -0.0063 -3.382 -1.207 -1.128 0.6636 0.0476 0.7466 8 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 -0.3070 0.9274 0.2138 Bcc 0.0104 5.565 1.986 1.856 0.6822 0.3711 -0.6300 Baa -0.0089 -1.201 -0.429 -0.401 -0.3479 -0.5726 0.7424 9 C(13) Bbb -0.0085 -1.137 -0.406 -0.379 -0.4540 0.7957 0.4010 Bcc 0.0174 2.338 0.834 0.780 0.8203 0.1975 0.5368 Baa -0.0043 -2.307 -0.823 -0.770 0.0143 0.9717 -0.2359 10 H(1) Bbb -0.0024 -1.304 -0.465 -0.435 -0.6316 0.1916 0.7512 Bcc 0.0068 3.611 1.289 1.205 0.7752 0.1383 0.6164 Baa -0.0046 -2.436 -0.869 -0.813 0.0838 -0.4782 0.8743 11 H(1) Bbb -0.0029 -1.559 -0.556 -0.520 0.7138 -0.5834 -0.3875 Bcc 0.0075 3.995 1.425 1.333 0.6954 0.6565 0.2924 Baa -0.0054 -0.721 -0.257 -0.240 -0.1195 -0.3501 0.9291 12 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.1024 0.9264 0.3623 Bcc 0.0094 1.265 0.452 0.422 0.9875 -0.1384 0.0748 Baa -0.0020 -1.050 -0.375 -0.350 -0.3590 0.8711 -0.3350 13 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.0608 0.3800 0.9230 Bcc 0.0034 1.824 0.651 0.608 0.9314 0.3110 -0.1894 Baa -0.0017 -0.883 -0.315 -0.295 -0.0632 -0.6552 0.7528 14 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 -0.4720 0.6843 0.5559 Bcc 0.0025 1.333 0.476 0.445 0.8794 0.3202 0.3525 Baa -0.0026 -1.383 -0.493 -0.461 -0.2076 -0.2570 0.9438 15 H(1) Bbb -0.0012 -0.667 -0.238 -0.222 -0.0950 0.9656 0.2421 Bcc 0.0038 2.049 0.731 0.684 0.9736 0.0394 0.2249 Baa -0.4034 29.187 10.415 9.736 -0.5376 -0.1070 0.8363 16 O(17) Bbb -0.3817 27.622 9.856 9.214 -0.4339 0.8856 -0.1656 Bcc 0.7851 -56.808 -20.271 -18.949 0.7230 0.4519 0.5226 Baa -0.1312 9.495 3.388 3.167 0.4896 -0.4413 0.7520 17 O(17) Bbb -0.0684 4.947 1.765 1.650 -0.4854 0.5785 0.6555 Bcc 0.1996 -14.442 -5.153 -4.817 0.7244 0.6859 -0.0690 Baa -0.0127 -6.790 -2.423 -2.265 0.8885 0.4538 0.0681 18 H(1) Bbb 0.0036 1.921 0.685 0.641 -0.3722 0.7995 -0.4715 Bcc 0.0091 4.870 1.738 1.624 -0.2684 0.3936 0.8792 Baa -0.1909 13.817 4.930 4.609 0.6484 0.2645 0.7139 19 O(17) Bbb -0.1324 9.584 3.420 3.197 -0.1330 0.9626 -0.2359 Bcc 0.3234 -23.400 -8.350 -7.806 0.7496 -0.0580 -0.6593 Baa -0.9269 67.073 23.933 22.373 0.2291 -0.3801 0.8961 20 O(17) Bbb -0.9165 66.317 23.664 22.121 0.6975 0.7063 0.1213 Bcc 1.8434 -133.390 -47.597 -44.494 0.6790 -0.5973 -0.4269 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.5974073135,1.6654186707,-0.8387894656\H,-1.1409594998 ,2.5605578952,-0.4096501924\H,-1.4202912025,1.6705735501,-1.9126582643 \H,-2.6690794998,1.7076192415,-0.656852492\C,-1.0111430136,0.423155438 6,-0.2389416428\H,-1.2535915581,-0.6853265877,-0.9024477968\C,0.493725 1184,0.1478409168,-0.4977529949\H,0.7038885656,0.5064500451,-1.5101875 387\C,1.4681918429,0.7289032203,0.5041365179\H,1.2423882711,0.34230639 94,1.4983196843\H,1.2872968372,1.8053165687,0.5404595849\C,2.921924051 4,0.4544040274,0.1363642471\H,3.1598370793,0.8571544995,-0.8491140998\ H,3.5930996962,0.9160546544,0.8590884707\H,3.1261676829,-0.615035814,0 .1191159811\O,-1.4391876423,0.317004484,1.0498547276\O,-1.074711789,-0 .9010397127,1.6873313201\H,-0.4399176768,-1.3261379747,1.080433474\O,0 .5603857017,-1.2723879041,-0.490841393\O,-0.5099126515,-1.6683746184,- 1.2989751273\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8127812\S2=0. 759116\S2-1=0.\S2A=0.750044\RMSD=9.070e-09\RMSF=1.561e-05\Dipole=0.487 2372,1.3519619,-0.3661569\Quadrupole=2.1034079,-0.1964997,-1.9069082,- 1.1161141,3.0204584,-2.8753494\PG=C01 [X(C5H11O4)]\\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 6 days 12 hours 10 minutes 35.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 09:59:05 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-avtz-14-ts060.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.5974073135,1.6654186707,-0.8387894656 H,0,-1.1409594998,2.5605578952,-0.4096501924 H,0,-1.4202912025,1.6705735501,-1.9126582643 H,0,-2.6690794998,1.7076192415,-0.656852492 C,0,-1.0111430136,0.4231554386,-0.2389416428 H,0,-1.2535915581,-0.6853265877,-0.9024477968 C,0,0.4937251184,0.1478409168,-0.4977529949 H,0,0.7038885656,0.5064500451,-1.5101875387 C,0,1.4681918429,0.7289032203,0.5041365179 H,0,1.2423882711,0.3423063994,1.4983196843 H,0,1.2872968372,1.8053165687,0.5404595849 C,0,2.9219240514,0.4544040274,0.1363642471 H,0,3.1598370793,0.8571544995,-0.8491140998 H,0,3.5930996962,0.9160546544,0.8590884707 H,0,3.1261676829,-0.615035814,0.1191159811 O,0,-1.4391876423,0.317004484,1.0498547276 O,0,-1.074711789,-0.9010397127,1.6873313201 H,0,-0.4399176768,-1.3261379747,1.080433474 O,0,0.5603857017,-1.2723879041,-0.490841393 O,0,-0.5099126515,-1.6683746184,-1.2989751273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4989 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3144 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5516 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3622 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2949 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5136 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4218 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5244 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4223 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3984 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4009 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3057 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0029 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9746 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5802 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5203 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 115.1358 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.3649 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.6818 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.8505 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.727 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 116.6649 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.5413 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 106.4042 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 116.4804 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.821 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.279 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.832 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 110.4912 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.518 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.0827 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.6516 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5492 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.7087 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0875 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0659 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.5663 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.0716 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.9757 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9018 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1347 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 114.2225 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 105.1328 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.1328 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.7298 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -164.3884 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -64.3384 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 70.7688 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -44.6896 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 55.3604 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -169.5324 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 75.4175 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 175.4676 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -49.4253 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 131.949 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 13.088 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -104.2818 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -35.1642 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 89.5376 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -149.5007 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 81.6135 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -153.6847 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -32.723 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -166.7324 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -42.0306 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 78.9311 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 173.2678 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 45.8683 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -51.2716 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 13.3419 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 58.6428 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -56.5133 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -177.6836 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -179.1752 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 65.6686 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -55.5016 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -58.1539 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -173.31 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 65.5197 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 46.5828 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -65.976 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.5587 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.1644 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.0158 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.9294 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.8247 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.9733 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.0815 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.277 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.5744 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.6292 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 10.3149 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.7978 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 -1.597407 1.665419 -0.838789 2 1 0 -1.140959 2.560558 -0.409650 3 1 0 -1.420291 1.670574 -1.912658 4 1 0 -2.669079 1.707619 -0.656852 5 6 0 -1.011143 0.423155 -0.238942 6 1 0 -1.253592 -0.685327 -0.902448 7 6 0 0.493725 0.147841 -0.497753 8 1 0 0.703889 0.506450 -1.510188 9 6 0 1.468192 0.728903 0.504137 10 1 0 1.242388 0.342306 1.498320 11 1 0 1.287297 1.805317 0.540460 12 6 0 2.921924 0.454404 0.136364 13 1 0 3.159837 0.857154 -0.849114 14 1 0 3.593100 0.916055 0.859088 15 1 0 3.126168 -0.615036 0.119116 16 8 0 -1.439188 0.317004 1.049855 17 8 0 -1.074712 -0.901040 1.687331 18 1 0 -0.439918 -1.326138 1.080433 19 8 0 0.560386 -1.272388 -0.490841 20 8 0 -0.509913 -1.668375 -1.298975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092602 0.000000 3 H 1.088389 1.768935 0.000000 4 H 1.087825 1.767417 1.771410 0.000000 5 C 1.498913 2.148135 2.127153 2.138516 0.000000 6 H 2.376608 3.285012 2.568770 2.791077 1.314441 7 C 2.606182 2.915675 2.825620 3.530093 1.551583 8 H 2.662695 2.972206 2.455464 3.680747 2.136431 9 C 3.475401 3.316268 3.882135 4.407130 2.606290 10 H 3.908599 3.773769 4.526470 4.669949 2.846580 11 H 3.200534 2.714687 3.656088 4.134733 2.792966 12 C 4.779313 4.608800 4.953019 5.784381 3.951057 13 H 4.825430 4.646672 4.771829 5.893770 4.237657 14 H 5.512322 5.169662 5.778059 6.491497 4.758957 15 H 5.331999 5.345312 5.479270 6.291402 4.280582 16 O 2.325990 2.693070 3.257144 2.521764 1.362162 17 O 3.638847 4.047762 4.437628 3.852572 2.338389 18 H 3.737995 4.221163 4.347414 4.146204 2.264305 19 O 3.661673 4.194358 3.821736 4.397436 2.325516 20 O 3.536749 4.367263 3.514822 4.058529 2.397791 6 7 8 9 10 6 H 0.000000 7 C 1.977640 0.000000 8 H 2.370951 1.094437 0.000000 9 C 3.374408 1.513605 2.165905 0.000000 10 H 3.612427 2.140705 3.060726 1.090341 0.000000 11 H 3.839453 2.110656 2.496512 1.092112 1.749260 12 C 4.451185 2.528287 2.762883 1.524449 2.165255 13 H 4.675515 2.781139 2.567430 2.170115 3.074431 14 H 5.399801 3.469480 3.758828 2.162464 2.502728 15 H 4.497869 2.809317 3.127267 2.168709 2.523357 16 O 2.202407 2.481906 3.344022 2.986691 2.718936 17 O 2.604897 2.886995 3.920277 3.243921 2.636397 18 H 2.237079 2.352653 3.373127 2.862900 2.405928 19 O 1.950532 1.421809 2.055219 2.412314 2.651250 20 O 1.294865 2.224384 2.499557 3.593195 3.865004 11 12 13 14 15 11 H 0.000000 12 C 2.158764 0.000000 13 H 2.517207 1.090861 0.000000 14 H 2.491794 1.089003 1.763276 0.000000 15 H 3.068726 1.088905 1.762370 1.763469 0.000000 16 O 3.147741 4.457874 5.004885 5.071407 4.751573 17 O 3.770778 4.496201 5.239867 5.077035 4.493160 18 H 3.616746 3.919640 4.631215 4.619702 3.761218 19 O 3.326296 2.991999 3.379417 3.976046 2.717977 20 O 4.322038 4.282977 4.477470 5.307657 4.042473 16 17 18 19 20 16 O 0.000000 17 O 1.422270 0.000000 18 H 1.923381 0.975703 0.000000 19 O 2.982986 2.748796 1.863438 0.000000 20 O 3.212831 3.134618 2.404914 1.398365 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 -1.587117 1.644459 -0.897121 2 1 0 -1.131183 2.550290 -0.490458 3 1 0 -1.401463 1.617920 -1.969230 4 1 0 -2.660057 1.695157 -0.725097 5 6 0 -1.009678 0.418357 -0.256824 6 1 0 -1.250454 -0.708171 -0.889844 7 6 0 0.496295 0.131105 -0.495450 8 1 0 0.715656 0.459553 -1.516134 9 6 0 1.464659 0.738045 0.496969 10 1 0 1.229712 0.381140 1.500095 11 1 0 1.286983 1.815601 0.500619 12 6 0 2.920366 0.448602 0.148996 13 1 0 3.167405 0.821870 -0.845800 14 1 0 3.587279 0.928997 0.863402 15 1 0 3.121261 -0.621501 0.164398 16 8 0 -1.448286 0.350937 1.031028 17 8 0 -1.092848 -0.849194 1.706453 18 1 0 -0.454640 -1.293637 1.117251 19 8 0 0.558279 -1.288520 -0.446836 20 8 0 -0.506850 -1.704552 -1.251722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661036 1.2505397 1.1617794 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4805237471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4683796711 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts060.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 = 0.7591 S= 0.5045 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) = -497.812781167 A.U. after 1 cycles NFock= 1 Conv=0.53D-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 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 0.92277329D+02 **** Warning!!: The largest beta MO coefficient is 0.92480484D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.92D+01 3.59D+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 5.22D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.51D-01 1.87D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-02 1.09D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-04 1.60D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.13D-06 1.72D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.89D-08 1.58D-05. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.38D-10 1.36D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.67D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.61D-14 1.08D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-15 2.66D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-15 2.68D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-15 2.08D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.63D-15 2.86D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-15 2.96D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-15 2.84D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 499 with 63 vectors. Isotropic polarizability for W= 0.000000 88.53 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 -- -19.36048 -19.33788 -19.32420 -19.31108 -10.38222 Alpha occ. eigenvalues -- -10.37022 -10.30856 -10.30735 -10.28839 -1.27921 Alpha occ. eigenvalues -- -1.25440 -1.05670 -0.99766 -0.90391 -0.87630 Alpha occ. eigenvalues -- -0.80689 -0.74407 -0.71917 -0.64745 -0.62998 Alpha occ. eigenvalues -- -0.60702 -0.57562 -0.56450 -0.54619 -0.52716 Alpha occ. eigenvalues -- -0.52559 -0.51539 -0.50225 -0.49410 -0.47354 Alpha occ. eigenvalues -- -0.46879 -0.44337 -0.43956 -0.42406 -0.39285 Alpha occ. eigenvalues -- -0.35643 -0.31259 Alpha virt. eigenvalues -- 0.02503 0.03198 0.03814 0.04365 0.05401 Alpha virt. eigenvalues -- 0.05413 0.05762 0.06488 0.06686 0.07759 Alpha virt. eigenvalues -- 0.08082 0.08617 0.09856 0.10020 0.10783 Alpha virt. eigenvalues -- 0.11291 0.11382 0.12006 0.12679 0.12914 Alpha virt. eigenvalues -- 0.13166 0.13686 0.14323 0.14626 0.15065 Alpha virt. eigenvalues -- 0.15432 0.16174 0.16425 0.16881 0.17065 Alpha virt. eigenvalues -- 0.17918 0.19594 0.19806 0.20181 0.20647 Alpha virt. eigenvalues -- 0.21016 0.21318 0.21996 0.22607 0.23028 Alpha virt. eigenvalues -- 0.23727 0.23909 0.24540 0.24743 0.25263 Alpha virt. eigenvalues -- 0.25873 0.26356 0.26921 0.27245 0.27670 Alpha virt. eigenvalues -- 0.28383 0.28529 0.28756 0.29371 0.29912 Alpha virt. eigenvalues -- 0.30116 0.31870 0.32123 0.32882 0.33179 Alpha virt. eigenvalues -- 0.33692 0.33808 0.34102 0.34654 0.34898 Alpha virt. eigenvalues -- 0.36078 0.36579 0.36844 0.37716 0.37922 Alpha virt. eigenvalues -- 0.38562 0.38624 0.39254 0.39506 0.39794 Alpha virt. eigenvalues -- 0.39912 0.41096 0.41347 0.41454 0.41982 Alpha virt. eigenvalues -- 0.42799 0.43420 0.43777 0.43942 0.44393 Alpha virt. eigenvalues -- 0.45161 0.45642 0.46067 0.46555 0.47663 Alpha virt. eigenvalues -- 0.47972 0.48635 0.48701 0.49331 0.49655 Alpha virt. eigenvalues -- 0.50626 0.51293 0.52010 0.52246 0.52791 Alpha virt. eigenvalues -- 0.53635 0.54523 0.54600 0.54710 0.55386 Alpha virt. eigenvalues -- 0.55515 0.56694 0.57260 0.57502 0.58148 Alpha virt. eigenvalues -- 0.58425 0.59411 0.59960 0.60004 0.61049 Alpha virt. eigenvalues -- 0.62215 0.63029 0.63969 0.64714 0.65311 Alpha virt. eigenvalues -- 0.66466 0.66845 0.67337 0.67840 0.68659 Alpha virt. eigenvalues -- 0.69717 0.70877 0.71295 0.71911 0.73565 Alpha virt. eigenvalues -- 0.74388 0.75450 0.75737 0.76658 0.77153 Alpha virt. eigenvalues -- 0.77731 0.78213 0.78660 0.78734 0.79290 Alpha virt. eigenvalues -- 0.80345 0.81001 0.81745 0.82520 0.82919 Alpha virt. eigenvalues -- 0.83523 0.83987 0.84713 0.84909 0.85347 Alpha virt. eigenvalues -- 0.86055 0.87417 0.88017 0.89144 0.89557 Alpha virt. eigenvalues -- 0.89689 0.91135 0.91893 0.92205 0.92450 Alpha virt. eigenvalues -- 0.93535 0.94123 0.94896 0.95309 0.96333 Alpha virt. eigenvalues -- 0.96808 0.97289 0.97898 0.97980 0.98345 Alpha virt. eigenvalues -- 0.99088 0.99716 1.00435 1.01361 1.01599 Alpha virt. eigenvalues -- 1.02016 1.02225 1.02912 1.03257 1.04374 Alpha virt. eigenvalues -- 1.05425 1.07208 1.07853 1.08447 1.08551 Alpha virt. eigenvalues -- 1.08930 1.09424 1.10198 1.11409 1.11942 Alpha virt. eigenvalues -- 1.12892 1.13510 1.13916 1.14509 1.15151 Alpha virt. eigenvalues -- 1.16593 1.17279 1.18083 1.18699 1.19433 Alpha virt. eigenvalues -- 1.20255 1.20850 1.21388 1.22245 1.23157 Alpha virt. eigenvalues -- 1.23504 1.24200 1.24559 1.25291 1.25899 Alpha virt. eigenvalues -- 1.26870 1.27831 1.28646 1.29017 1.30293 Alpha virt. eigenvalues -- 1.30963 1.32152 1.33130 1.33816 1.34758 Alpha virt. eigenvalues -- 1.34947 1.36157 1.37425 1.38276 1.38603 Alpha virt. eigenvalues -- 1.39023 1.39643 1.40610 1.41737 1.42794 Alpha virt. eigenvalues -- 1.44472 1.45170 1.46095 1.46790 1.48023 Alpha virt. eigenvalues -- 1.48319 1.48641 1.48844 1.50112 1.50713 Alpha virt. eigenvalues -- 1.50941 1.52820 1.53266 1.54190 1.54872 Alpha virt. eigenvalues -- 1.55211 1.55428 1.56583 1.57547 1.57886 Alpha virt. eigenvalues -- 1.58359 1.58658 1.58941 1.59415 1.60938 Alpha virt. eigenvalues -- 1.61225 1.62374 1.63470 1.63699 1.64657 Alpha virt. eigenvalues -- 1.64910 1.65784 1.67240 1.67761 1.68502 Alpha virt. eigenvalues -- 1.68723 1.70073 1.71514 1.72142 1.72615 Alpha virt. eigenvalues -- 1.73791 1.74119 1.74925 1.76186 1.76520 Alpha virt. eigenvalues -- 1.77549 1.78381 1.78879 1.79491 1.80814 Alpha virt. eigenvalues -- 1.81458 1.82527 1.83690 1.84354 1.85273 Alpha virt. eigenvalues -- 1.86224 1.87688 1.88476 1.88772 1.89784 Alpha virt. eigenvalues -- 1.90747 1.92420 1.93471 1.94830 1.95507 Alpha virt. eigenvalues -- 1.96117 1.97538 1.98600 2.00217 2.01563 Alpha virt. eigenvalues -- 2.03218 2.04692 2.05025 2.05882 2.06711 Alpha virt. eigenvalues -- 2.07409 2.08204 2.08757 2.10978 2.11791 Alpha virt. eigenvalues -- 2.12252 2.12754 2.14113 2.14424 2.15180 Alpha virt. eigenvalues -- 2.16913 2.17271 2.19516 2.20838 2.21620 Alpha virt. eigenvalues -- 2.22551 2.23952 2.24431 2.26217 2.27151 Alpha virt. eigenvalues -- 2.28224 2.29169 2.31632 2.33356 2.34846 Alpha virt. eigenvalues -- 2.36007 2.36827 2.38102 2.38302 2.39525 Alpha virt. eigenvalues -- 2.41062 2.43252 2.44623 2.45216 2.46898 Alpha virt. eigenvalues -- 2.47853 2.49344 2.50929 2.52079 2.53521 Alpha virt. eigenvalues -- 2.56616 2.57917 2.58467 2.60111 2.60657 Alpha virt. eigenvalues -- 2.62192 2.63737 2.65122 2.67486 2.68419 Alpha virt. eigenvalues -- 2.69963 2.71950 2.73887 2.74391 2.77005 Alpha virt. eigenvalues -- 2.78087 2.80027 2.84924 2.86474 2.87633 Alpha virt. eigenvalues -- 2.88819 2.89974 2.91210 2.93135 2.94620 Alpha virt. eigenvalues -- 2.97498 2.99326 3.02189 3.03537 3.05439 Alpha virt. eigenvalues -- 3.06912 3.08361 3.09578 3.10763 3.13319 Alpha virt. eigenvalues -- 3.14186 3.18461 3.19111 3.19957 3.21713 Alpha virt. eigenvalues -- 3.22475 3.23700 3.25207 3.26349 3.27003 Alpha virt. eigenvalues -- 3.28599 3.31370 3.31659 3.33524 3.35612 Alpha virt. eigenvalues -- 3.38750 3.39056 3.39868 3.40444 3.42210 Alpha virt. eigenvalues -- 3.42590 3.44256 3.44634 3.46248 3.48145 Alpha virt. eigenvalues -- 3.48279 3.49837 3.52454 3.53347 3.53680 Alpha virt. eigenvalues -- 3.54480 3.55155 3.57768 3.58742 3.60724 Alpha virt. eigenvalues -- 3.61534 3.63855 3.65284 3.66438 3.67539 Alpha virt. eigenvalues -- 3.69452 3.70760 3.71856 3.72080 3.73091 Alpha virt. eigenvalues -- 3.74019 3.75720 3.77724 3.78127 3.78985 Alpha virt. eigenvalues -- 3.80141 3.81289 3.82611 3.84149 3.86290 Alpha virt. eigenvalues -- 3.88084 3.90191 3.92311 3.93058 3.94203 Alpha virt. eigenvalues -- 3.94957 3.95793 3.96643 3.99117 4.01213 Alpha virt. eigenvalues -- 4.02140 4.02631 4.03952 4.04928 4.06260 Alpha virt. eigenvalues -- 4.08306 4.09541 4.11035 4.11531 4.13545 Alpha virt. eigenvalues -- 4.14542 4.17638 4.18282 4.19433 4.20594 Alpha virt. eigenvalues -- 4.22968 4.24288 4.25226 4.27487 4.27725 Alpha virt. eigenvalues -- 4.29747 4.32008 4.32546 4.33872 4.34968 Alpha virt. eigenvalues -- 4.35690 4.37556 4.39308 4.40558 4.42499 Alpha virt. eigenvalues -- 4.44789 4.46123 4.47046 4.48744 4.50410 Alpha virt. eigenvalues -- 4.51945 4.52661 4.54277 4.55975 4.56615 Alpha virt. eigenvalues -- 4.58225 4.60210 4.60717 4.62148 4.63031 Alpha virt. eigenvalues -- 4.65261 4.68468 4.69031 4.71126 4.72666 Alpha virt. eigenvalues -- 4.74933 4.75658 4.77604 4.78081 4.79520 Alpha virt. eigenvalues -- 4.81795 4.82772 4.83512 4.87267 4.88490 Alpha virt. eigenvalues -- 4.90255 4.92006 4.93724 4.95192 4.96569 Alpha virt. eigenvalues -- 4.96926 5.00480 5.01551 5.02063 5.03330 Alpha virt. eigenvalues -- 5.06193 5.07321 5.08229 5.09341 5.11029 Alpha virt. eigenvalues -- 5.12526 5.13830 5.16952 5.18874 5.19234 Alpha virt. eigenvalues -- 5.20013 5.21380 5.21892 5.23737 5.27279 Alpha virt. eigenvalues -- 5.28781 5.30954 5.31803 5.34472 5.38061 Alpha virt. eigenvalues -- 5.38481 5.40163 5.42965 5.43698 5.45889 Alpha virt. eigenvalues -- 5.46296 5.48864 5.52180 5.54347 5.57012 Alpha virt. eigenvalues -- 5.63308 5.66652 5.68026 5.68679 5.74500 Alpha virt. eigenvalues -- 5.76884 5.80409 5.84851 5.86835 5.89529 Alpha virt. eigenvalues -- 5.92436 5.93004 5.95228 5.97107 5.98841 Alpha virt. eigenvalues -- 6.01621 6.05086 6.07917 6.09509 6.14000 Alpha virt. eigenvalues -- 6.16760 6.23005 6.25223 6.27496 6.31414 Alpha virt. eigenvalues -- 6.34925 6.46151 6.47129 6.50149 6.51042 Alpha virt. eigenvalues -- 6.54678 6.55333 6.55887 6.58974 6.61547 Alpha virt. eigenvalues -- 6.62164 6.64847 6.66238 6.67644 6.72278 Alpha virt. eigenvalues -- 6.73157 6.74873 6.77488 6.79867 6.88069 Alpha virt. eigenvalues -- 6.89946 6.93660 6.94435 6.95097 6.96786 Alpha virt. eigenvalues -- 6.99526 7.02090 7.07156 7.07887 7.08451 Alpha virt. eigenvalues -- 7.11736 7.13370 7.15765 7.17417 7.28427 Alpha virt. eigenvalues -- 7.29281 7.33546 7.41624 7.44151 7.45022 Alpha virt. eigenvalues -- 7.50374 7.54197 7.60803 7.62985 7.68542 Alpha virt. eigenvalues -- 7.89864 8.00526 8.01434 8.20286 8.42600 Alpha virt. eigenvalues -- 8.50364 14.37033 15.34125 15.61119 15.81968 Alpha virt. eigenvalues -- 17.13178 17.41152 18.28222 18.48153 19.21655 Beta occ. eigenvalues -- -19.35623 -19.33650 -19.32345 -19.30036 -10.37680 Beta occ. eigenvalues -- -10.36974 -10.30879 -10.30727 -10.28830 -1.27162 Beta occ. eigenvalues -- -1.24388 -1.05051 -0.98012 -0.89590 -0.87126 Beta occ. eigenvalues -- -0.80262 -0.73737 -0.71666 -0.63453 -0.62018 Beta occ. eigenvalues -- -0.59202 -0.57001 -0.55869 -0.53699 -0.52183 Beta occ. eigenvalues -- -0.51802 -0.50894 -0.49785 -0.48818 -0.46866 Beta occ. eigenvalues -- -0.45985 -0.44197 -0.42334 -0.41454 -0.36300 Beta occ. eigenvalues -- -0.33978 Beta virt. eigenvalues -- -0.06377 0.02613 0.03238 0.03887 0.04435 Beta virt. eigenvalues -- 0.05460 0.05491 0.05799 0.06574 0.06787 Beta virt. eigenvalues -- 0.07871 0.08163 0.08878 0.09970 0.10098 Beta virt. eigenvalues -- 0.10931 0.11358 0.11517 0.12111 0.12815 Beta virt. eigenvalues -- 0.13078 0.13300 0.13905 0.14416 0.14697 Beta virt. eigenvalues -- 0.15113 0.15555 0.16260 0.16536 0.16985 Beta virt. eigenvalues -- 0.17125 0.18081 0.19645 0.19943 0.20279 Beta virt. eigenvalues -- 0.20881 0.21268 0.21580 0.22237 0.22739 Beta virt. eigenvalues -- 0.23183 0.23875 0.24140 0.24740 0.24860 Beta virt. eigenvalues -- 0.25348 0.26052 0.26440 0.27214 0.27392 Beta virt. eigenvalues -- 0.27777 0.28643 0.28817 0.28994 0.29514 Beta virt. eigenvalues -- 0.30081 0.30301 0.31992 0.32218 0.32973 Beta virt. eigenvalues -- 0.33311 0.33799 0.33890 0.34471 0.34830 Beta virt. eigenvalues -- 0.35041 0.36164 0.36674 0.36947 0.37820 Beta virt. eigenvalues -- 0.37991 0.38690 0.38764 0.39390 0.39591 Beta virt. eigenvalues -- 0.39841 0.39967 0.41199 0.41444 0.41589 Beta virt. eigenvalues -- 0.42162 0.43097 0.43555 0.43891 0.44056 Beta virt. eigenvalues -- 0.44506 0.45255 0.45728 0.46237 0.46745 Beta virt. eigenvalues -- 0.47748 0.48033 0.48732 0.48865 0.49408 Beta virt. eigenvalues -- 0.49707 0.50718 0.51373 0.52165 0.52325 Beta virt. eigenvalues -- 0.52988 0.53701 0.54607 0.54706 0.54841 Beta virt. eigenvalues -- 0.55500 0.55570 0.56743 0.57343 0.57637 Beta virt. eigenvalues -- 0.58329 0.58484 0.59499 0.60048 0.60155 Beta virt. eigenvalues -- 0.61145 0.62312 0.63088 0.64115 0.64855 Beta virt. eigenvalues -- 0.65392 0.66553 0.66929 0.67435 0.67901 Beta virt. eigenvalues -- 0.68763 0.69808 0.70938 0.71365 0.71993 Beta virt. eigenvalues -- 0.73657 0.74457 0.75552 0.75827 0.76701 Beta virt. eigenvalues -- 0.77341 0.77819 0.78341 0.78750 0.78853 Beta virt. eigenvalues -- 0.79359 0.80439 0.81089 0.81829 0.82610 Beta virt. eigenvalues -- 0.83029 0.83583 0.84069 0.84832 0.85001 Beta virt. eigenvalues -- 0.85544 0.86114 0.87477 0.88090 0.89197 Beta virt. eigenvalues -- 0.89661 0.89773 0.91196 0.91965 0.92315 Beta virt. eigenvalues -- 0.92542 0.93615 0.94173 0.95009 0.95378 Beta virt. eigenvalues -- 0.96463 0.96949 0.97418 0.97993 0.98103 Beta virt. eigenvalues -- 0.98427 0.99159 0.99773 1.00691 1.01426 Beta virt. eigenvalues -- 1.01697 1.02111 1.02406 1.03000 1.03389 Beta virt. eigenvalues -- 1.04482 1.05499 1.07307 1.07889 1.08493 Beta virt. eigenvalues -- 1.08688 1.08987 1.09462 1.10312 1.11555 Beta virt. eigenvalues -- 1.12010 1.12948 1.13638 1.14033 1.14615 Beta virt. eigenvalues -- 1.15206 1.16643 1.17346 1.18157 1.18769 Beta virt. eigenvalues -- 1.19471 1.20394 1.20970 1.21492 1.22353 Beta virt. eigenvalues -- 1.23224 1.23632 1.24233 1.24642 1.25367 Beta virt. eigenvalues -- 1.25947 1.26931 1.27942 1.28687 1.29107 Beta virt. eigenvalues -- 1.30359 1.31040 1.32214 1.33198 1.33918 Beta virt. eigenvalues -- 1.34853 1.35040 1.36232 1.37525 1.38399 Beta virt. eigenvalues -- 1.38693 1.39155 1.39745 1.40707 1.41809 Beta virt. eigenvalues -- 1.42872 1.44615 1.45291 1.46185 1.46853 Beta virt. eigenvalues -- 1.48116 1.48520 1.48752 1.49052 1.50164 Beta virt. eigenvalues -- 1.50834 1.51009 1.52977 1.53356 1.54294 Beta virt. eigenvalues -- 1.54941 1.55346 1.55490 1.56685 1.57657 Beta virt. eigenvalues -- 1.57989 1.58460 1.58853 1.59091 1.59580 Beta virt. eigenvalues -- 1.61092 1.61389 1.62494 1.63639 1.63790 Beta virt. eigenvalues -- 1.64735 1.65003 1.65830 1.67348 1.67867 Beta virt. eigenvalues -- 1.68649 1.68814 1.70221 1.71655 1.72276 Beta virt. eigenvalues -- 1.73015 1.73903 1.74248 1.75000 1.76290 Beta virt. eigenvalues -- 1.76665 1.77691 1.78509 1.79029 1.79596 Beta virt. eigenvalues -- 1.80992 1.81623 1.82746 1.83965 1.84479 Beta virt. eigenvalues -- 1.85499 1.86466 1.87906 1.88602 1.88916 Beta virt. eigenvalues -- 1.89916 1.90893 1.92537 1.93595 1.95002 Beta virt. eigenvalues -- 1.95650 1.96298 1.97774 1.98717 2.00395 Beta virt. eigenvalues -- 2.01808 2.03347 2.04920 2.05148 2.06231 Beta virt. eigenvalues -- 2.06790 2.07653 2.08367 2.08868 2.11082 Beta virt. eigenvalues -- 2.11982 2.12383 2.12879 2.14227 2.14603 Beta virt. eigenvalues -- 2.15290 2.17171 2.17370 2.19673 2.20962 Beta virt. eigenvalues -- 2.21967 2.22779 2.24194 2.24602 2.26446 Beta virt. eigenvalues -- 2.27303 2.28380 2.29470 2.31803 2.33592 Beta virt. eigenvalues -- 2.35181 2.36221 2.37266 2.38395 2.38527 Beta virt. eigenvalues -- 2.39912 2.41231 2.43596 2.44843 2.45460 Beta virt. eigenvalues -- 2.47180 2.48168 2.49610 2.51220 2.52231 Beta virt. eigenvalues -- 2.53781 2.56843 2.58361 2.58876 2.60365 Beta virt. eigenvalues -- 2.60885 2.62545 2.63970 2.65519 2.67748 Beta virt. eigenvalues -- 2.68686 2.70210 2.72222 2.74273 2.74611 Beta virt. eigenvalues -- 2.77269 2.78466 2.80280 2.85189 2.86733 Beta virt. eigenvalues -- 2.87872 2.89015 2.90359 2.91546 2.93407 Beta virt. eigenvalues -- 2.94916 2.97749 2.99587 3.02864 3.03767 Beta virt. eigenvalues -- 3.05645 3.07098 3.08656 3.09796 3.11121 Beta virt. eigenvalues -- 3.13514 3.14472 3.18677 3.19437 3.20252 Beta virt. eigenvalues -- 3.21892 3.22888 3.23957 3.25420 3.26525 Beta virt. eigenvalues -- 3.27308 3.28852 3.31567 3.31968 3.33799 Beta virt. eigenvalues -- 3.35825 3.39041 3.39343 3.40139 3.40754 Beta virt. eigenvalues -- 3.42462 3.42738 3.44659 3.44781 3.46573 Beta virt. eigenvalues -- 3.48329 3.48556 3.50129 3.52581 3.53510 Beta virt. eigenvalues -- 3.53806 3.54746 3.55427 3.58015 3.58968 Beta virt. eigenvalues -- 3.60939 3.61767 3.64013 3.65477 3.66674 Beta virt. eigenvalues -- 3.67772 3.69646 3.70938 3.72050 3.72309 Beta virt. eigenvalues -- 3.73240 3.74132 3.76029 3.77858 3.78404 Beta virt. eigenvalues -- 3.79233 3.80439 3.81501 3.82941 3.84471 Beta virt. eigenvalues -- 3.86556 3.88265 3.90573 3.92667 3.93514 Beta virt. eigenvalues -- 3.94479 3.95131 3.96217 3.96966 3.99356 Beta virt. eigenvalues -- 4.01512 4.02388 4.02729 4.04303 4.05319 Beta virt. eigenvalues -- 4.06466 4.08690 4.09798 4.11225 4.11957 Beta virt. eigenvalues -- 4.13698 4.14828 4.17828 4.18515 4.19725 Beta virt. eigenvalues -- 4.20832 4.23266 4.24619 4.25441 4.27765 Beta virt. eigenvalues -- 4.28080 4.30039 4.32289 4.32819 4.34252 Beta virt. eigenvalues -- 4.35357 4.35986 4.37909 4.39527 4.40939 Beta virt. eigenvalues -- 4.42828 4.44918 4.46258 4.47187 4.49156 Beta virt. eigenvalues -- 4.50573 4.52226 4.53069 4.54517 4.56219 Beta virt. eigenvalues -- 4.57112 4.58429 4.60388 4.60953 4.62294 Beta virt. eigenvalues -- 4.63233 4.65573 4.68637 4.69443 4.71343 Beta virt. eigenvalues -- 4.72975 4.75043 4.75892 4.77898 4.78156 Beta virt. eigenvalues -- 4.79764 4.82059 4.83069 4.83634 4.87382 Beta virt. eigenvalues -- 4.88819 4.90543 4.92182 4.93937 4.95381 Beta virt. eigenvalues -- 4.96741 4.97023 5.00601 5.01659 5.02184 Beta virt. eigenvalues -- 5.03563 5.06263 5.07508 5.08336 5.09504 Beta virt. eigenvalues -- 5.11245 5.12724 5.13968 5.17075 5.18962 Beta virt. eigenvalues -- 5.19411 5.20242 5.21506 5.22021 5.24008 Beta virt. eigenvalues -- 5.27483 5.28892 5.31147 5.32034 5.34836 Beta virt. eigenvalues -- 5.38201 5.38679 5.40289 5.43116 5.43826 Beta virt. eigenvalues -- 5.45972 5.46439 5.49029 5.52317 5.54489 Beta virt. eigenvalues -- 5.57088 5.63915 5.66782 5.68136 5.69039 Beta virt. eigenvalues -- 5.74600 5.77298 5.80737 5.85169 5.87030 Beta virt. eigenvalues -- 5.89751 5.92531 5.93738 5.95404 5.97225 Beta virt. eigenvalues -- 5.98902 6.01792 6.05533 6.08264 6.09766 Beta virt. eigenvalues -- 6.14364 6.17204 6.23776 6.25571 6.27835 Beta virt. eigenvalues -- 6.32002 6.35822 6.46289 6.47764 6.50272 Beta virt. eigenvalues -- 6.51389 6.54998 6.55565 6.56069 6.59225 Beta virt. eigenvalues -- 6.62612 6.63746 6.65649 6.66895 6.68088 Beta virt. eigenvalues -- 6.73231 6.73900 6.75692 6.77982 6.80769 Beta virt. eigenvalues -- 6.88963 6.90710 6.94193 6.95420 6.96160 Beta virt. eigenvalues -- 6.97779 7.00022 7.03379 7.08169 7.08500 Beta virt. eigenvalues -- 7.09631 7.13041 7.14558 7.16597 7.18466 Beta virt. eigenvalues -- 7.29379 7.30500 7.34374 7.42175 7.45070 Beta virt. eigenvalues -- 7.45685 7.51380 7.55668 7.61252 7.63443 Beta virt. eigenvalues -- 7.70079 7.90716 8.01331 8.02626 8.20568 Beta virt. eigenvalues -- 8.43122 8.50636 14.38327 15.34783 15.61246 Beta virt. eigenvalues -- 15.82188 17.13506 17.41182 18.28296 18.48430 Beta virt. eigenvalues -- 19.21910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.756220 0.439047 0.434967 0.435782 -0.646410 -0.131690 2 H 0.439047 0.450363 -0.024707 -0.015782 -0.055620 0.002564 3 H 0.434967 -0.024707 0.389296 0.009546 -0.006892 -0.013679 4 H 0.435782 -0.015782 0.009546 0.370979 -0.069197 -0.015603 5 C -0.646410 -0.055620 -0.006892 -0.069197 6.829494 0.229899 6 H -0.131690 0.002564 -0.013679 -0.015603 0.229899 0.495425 7 C -0.065462 -0.053918 -0.031886 0.015091 -0.380721 -0.054598 8 H -0.038894 -0.007539 -0.008031 0.003232 -0.161281 -0.035415 9 C -0.083709 -0.004746 0.005738 0.000588 0.069377 0.008635 10 H -0.006152 -0.000455 0.000675 0.000056 -0.063605 -0.000734 11 H -0.018526 -0.006132 0.001767 -0.000738 0.038918 -0.000356 12 C 0.018380 0.006415 -0.001239 -0.000263 -0.020866 0.003565 13 H 0.002517 0.000836 -0.000180 0.000048 0.001586 0.000110 14 H 0.000401 0.000445 -0.000181 -0.000043 -0.000460 0.000711 15 H 0.001429 0.000238 0.000016 0.000089 0.004341 0.000097 16 O 0.052006 -0.003056 -0.004226 0.021148 -0.398214 -0.056571 17 O -0.010999 -0.005074 0.002513 -0.005124 -0.082176 0.060912 18 H 0.030573 0.002943 -0.000007 0.000239 0.026637 -0.003127 19 O -0.018250 0.000352 0.004697 -0.003231 0.034944 0.020258 20 O 0.014785 0.000169 -0.002517 0.002802 -0.083012 0.053793 7 8 9 10 11 12 1 C -0.065462 -0.038894 -0.083709 -0.006152 -0.018526 0.018380 2 H -0.053918 -0.007539 -0.004746 -0.000455 -0.006132 0.006415 3 H -0.031886 -0.008031 0.005738 0.000675 0.001767 -0.001239 4 H 0.015091 0.003232 0.000588 0.000056 -0.000738 -0.000263 5 C -0.380721 -0.161281 0.069377 -0.063605 0.038918 -0.020866 6 H -0.054598 -0.035415 0.008635 -0.000734 -0.000356 0.003565 7 C 6.315512 0.250114 -0.311933 -0.068468 -0.006661 0.068134 8 H 0.250114 0.670606 -0.027711 0.016344 -0.001278 -0.036486 9 C -0.311933 -0.027711 5.925733 0.443485 0.387708 -0.063456 10 H -0.068468 0.016344 0.443485 0.529055 -0.039498 -0.050780 11 H -0.006661 -0.001278 0.387708 -0.039498 0.416829 -0.026765 12 C 0.068134 -0.036486 -0.063456 -0.050780 -0.026765 5.918776 13 H -0.022039 -0.008253 0.031782 -0.000036 -0.001221 0.379463 14 H 0.019104 -0.009240 -0.057539 -0.008496 -0.006135 0.445975 15 H -0.027830 -0.003392 0.028680 -0.007466 0.001465 0.374435 16 O 0.023223 0.023921 0.097625 0.015405 0.009982 -0.006612 17 O -0.021016 -0.003489 -0.027199 0.001211 -0.000399 -0.002536 18 H -0.036763 -0.006432 -0.011288 -0.021059 -0.005140 0.004812 19 O -0.133814 -0.097267 0.061915 0.004421 -0.002118 0.009788 20 O -0.067961 -0.022009 -0.015851 -0.004863 -0.000570 -0.004642 13 14 15 16 17 18 1 C 0.002517 0.000401 0.001429 0.052006 -0.010999 0.030573 2 H 0.000836 0.000445 0.000238 -0.003056 -0.005074 0.002943 3 H -0.000180 -0.000181 0.000016 -0.004226 0.002513 -0.000007 4 H 0.000048 -0.000043 0.000089 0.021148 -0.005124 0.000239 5 C 0.001586 -0.000460 0.004341 -0.398214 -0.082176 0.026637 6 H 0.000110 0.000711 0.000097 -0.056571 0.060912 -0.003127 7 C -0.022039 0.019104 -0.027830 0.023223 -0.021016 -0.036763 8 H -0.008253 -0.009240 -0.003392 0.023921 -0.003489 -0.006432 9 C 0.031782 -0.057539 0.028680 0.097625 -0.027199 -0.011288 10 H -0.000036 -0.008496 -0.007466 0.015405 0.001211 -0.021059 11 H -0.001221 -0.006135 0.001465 0.009982 -0.000399 -0.005140 12 C 0.379463 0.445975 0.374435 -0.006612 -0.002536 0.004812 13 H 0.367121 -0.006223 0.009417 -0.000054 -0.000168 0.000537 14 H -0.006223 0.394546 -0.015198 -0.001373 -0.000323 0.000660 15 H 0.009417 -0.015198 0.352832 0.000115 -0.000009 0.000982 16 O -0.000054 -0.001373 0.000115 8.968408 -0.291964 0.014760 17 O -0.000168 -0.000323 -0.000009 -0.291964 8.823340 0.070913 18 H 0.000537 0.000660 0.000982 0.014760 0.070913 0.596014 19 O -0.007574 0.001323 0.000594 0.027917 -0.030310 -0.000756 20 O 0.000928 -0.000594 -0.000532 0.011600 0.002155 0.008868 19 20 1 C -0.018250 0.014785 2 H 0.000352 0.000169 3 H 0.004697 -0.002517 4 H -0.003231 0.002802 5 C 0.034944 -0.083012 6 H 0.020258 0.053793 7 C -0.133814 -0.067961 8 H -0.097267 -0.022009 9 C 0.061915 -0.015851 10 H 0.004421 -0.004863 11 H -0.002118 -0.000570 12 C 0.009788 -0.004642 13 H -0.007574 0.000928 14 H 0.001323 -0.000594 15 H 0.000594 -0.000532 16 O 0.027917 0.011600 17 O -0.030310 0.002155 18 H -0.000756 0.008868 19 O 8.849423 -0.223226 20 O -0.223226 8.859373 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.034118 0.001707 -0.004737 0.012665 -0.122023 0.000868 2 H 0.001707 0.006558 0.002795 -0.000246 0.001163 -0.000783 3 H -0.004737 0.002795 -0.000670 -0.001205 0.004493 -0.000215 4 H 0.012665 -0.000246 -0.001205 0.007855 -0.023310 0.001260 5 C -0.122023 0.001163 0.004493 -0.023310 0.753075 0.009745 6 H 0.000868 -0.000783 -0.000215 0.001260 0.009745 -0.066720 7 C 0.013271 0.000168 0.000022 0.000827 0.014960 0.018907 8 H 0.010129 0.000609 -0.000324 0.000446 -0.009278 -0.001328 9 C -0.006194 0.000362 -0.000455 -0.000326 -0.000537 -0.004264 10 H -0.001773 0.000355 -0.000041 -0.000210 0.006122 -0.001214 11 H -0.004870 -0.000387 0.000552 -0.000439 0.000137 -0.000657 12 C 0.000961 -0.000077 0.000029 0.000082 -0.002943 -0.000383 13 H -0.000065 -0.000031 -0.000011 0.000008 0.000226 -0.000066 14 H 0.000297 0.000010 -0.000012 0.000021 -0.000606 0.000005 15 H 0.000408 0.000040 -0.000051 0.000023 -0.000754 0.000201 16 O 0.017607 0.001452 -0.000074 0.003634 -0.098300 0.001031 17 O 0.001957 0.000302 -0.000201 0.000106 0.001744 0.000088 18 H 0.003076 0.000178 -0.000155 0.000275 -0.008215 0.001444 19 O -0.003337 0.000097 -0.000230 -0.000299 0.006439 -0.000634 20 O 0.019949 0.000693 0.000396 0.001837 -0.103565 -0.046541 7 8 9 10 11 12 1 C 0.013271 0.010129 -0.006194 -0.001773 -0.004870 0.000961 2 H 0.000168 0.000609 0.000362 0.000355 -0.000387 -0.000077 3 H 0.000022 -0.000324 -0.000455 -0.000041 0.000552 0.000029 4 H 0.000827 0.000446 -0.000326 -0.000210 -0.000439 0.000082 5 C 0.014960 -0.009278 -0.000537 0.006122 0.000137 -0.002943 6 H 0.018907 -0.001328 -0.004264 -0.001214 -0.000657 -0.000383 7 C 0.011097 -0.003024 0.015878 0.012430 0.002109 -0.001717 8 H -0.003024 0.006009 -0.006429 -0.000675 -0.003331 0.001134 9 C 0.015878 -0.006429 0.010080 -0.008789 -0.005026 0.001762 10 H 0.012430 -0.000675 -0.008789 -0.007187 0.001779 0.000739 11 H 0.002109 -0.003331 -0.005026 0.001779 0.014666 -0.002897 12 C -0.001717 0.001134 0.001762 0.000739 -0.002897 0.007598 13 H 0.000293 0.000093 -0.000834 -0.000369 0.000245 0.000068 14 H -0.002206 0.000003 0.002056 -0.000018 -0.001989 0.001881 15 H -0.004915 0.000993 0.002774 0.000207 -0.001357 -0.002077 16 O -0.003846 0.000381 0.001469 -0.000478 0.004682 0.000252 17 O -0.000387 0.000801 0.000549 -0.001410 -0.001699 0.000433 18 H -0.002565 0.000707 0.001194 -0.000212 -0.001178 0.000291 19 O 0.001290 -0.004289 -0.001895 -0.001033 -0.000670 0.000327 20 O -0.010887 0.011450 0.002300 0.000245 -0.000933 -0.000154 13 14 15 16 17 18 1 C -0.000065 0.000297 0.000408 0.017607 0.001957 0.003076 2 H -0.000031 0.000010 0.000040 0.001452 0.000302 0.000178 3 H -0.000011 -0.000012 -0.000051 -0.000074 -0.000201 -0.000155 4 H 0.000008 0.000021 0.000023 0.003634 0.000106 0.000275 5 C 0.000226 -0.000606 -0.000754 -0.098300 0.001744 -0.008215 6 H -0.000066 0.000005 0.000201 0.001031 0.000088 0.001444 7 C 0.000293 -0.002206 -0.004915 -0.003846 -0.000387 -0.002565 8 H 0.000093 0.000003 0.000993 0.000381 0.000801 0.000707 9 C -0.000834 0.002056 0.002774 0.001469 0.000549 0.001194 10 H -0.000369 -0.000018 0.000207 -0.000478 -0.001410 -0.000212 11 H 0.000245 -0.001989 -0.001357 0.004682 -0.001699 -0.001178 12 C 0.000068 0.001881 -0.002077 0.000252 0.000433 0.000291 13 H 0.000416 -0.000023 0.000112 -0.000010 0.000005 0.000041 14 H -0.000023 0.001057 -0.000202 -0.000115 0.000134 0.000060 15 H 0.000112 -0.000202 0.001831 -0.000174 0.000246 0.000199 16 O -0.000010 -0.000115 -0.000174 0.219833 -0.015878 -0.003177 17 O 0.000005 0.000134 0.000246 -0.015878 0.033976 0.004587 18 H 0.000041 0.000060 0.000199 -0.003177 0.004587 -0.000819 19 O 0.000005 0.000313 0.002597 0.000328 -0.002008 -0.001365 20 O -0.000022 -0.000055 -0.000150 0.010400 -0.000076 0.004748 19 20 1 C -0.003337 0.019949 2 H 0.000097 0.000693 3 H -0.000230 0.000396 4 H -0.000299 0.001837 5 C 0.006439 -0.103565 6 H -0.000634 -0.046541 7 C 0.001290 -0.010887 8 H -0.004289 0.011450 9 C -0.001895 0.002300 10 H -0.001033 0.000245 11 H -0.000670 -0.000933 12 C 0.000327 -0.000154 13 H 0.000005 -0.000022 14 H 0.000313 -0.000055 15 H 0.002597 -0.000150 16 O 0.000328 0.010400 17 O -0.002008 -0.000076 18 H -0.001365 0.004748 19 O 0.061905 -0.031933 20 O -0.031933 0.551469 Mulliken charges and spin densities: 1 2 1 C -1.166015 -0.025987 2 H 0.273659 0.014965 3 H 0.244332 -0.000092 4 H 0.250381 0.003006 5 C 0.733254 0.428575 6 H 0.435804 -0.089257 7 C 0.591895 0.061706 8 H 0.502502 0.004077 9 C -0.457834 0.003675 10 H 0.260960 -0.001531 11 H 0.258869 -0.001264 12 C -1.016097 0.005307 13 H 0.251403 0.000078 14 H 0.242640 0.000611 15 H 0.279697 -0.000049 16 O -0.504039 0.139020 17 O -0.480260 0.023268 18 H 0.326632 -0.000886 19 O -0.499087 0.025609 20 O -0.528695 0.409172 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.397644 -0.008109 5 C 0.733254 0.428575 7 C 1.094397 0.065782 9 C 0.061995 0.000879 12 C -0.242358 0.005947 16 O -0.504039 0.139020 17 O -0.153628 0.022382 19 O -0.499087 0.025609 20 O -0.092891 0.319915 APT charges: 1 1 C 0.007875 2 H -0.004409 3 H 0.020582 4 H 0.024606 5 C 0.555953 6 H -0.108618 7 C 0.282331 8 H -0.029326 9 C 0.069710 10 H -0.000293 11 H -0.011118 12 C 0.059896 13 H -0.013201 14 H -0.016448 15 H 0.005314 16 O -0.385985 17 O -0.233754 18 H 0.243421 19 O -0.365627 20 O -0.100909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048653 5 C 0.555953 7 C 0.253005 9 C 0.058299 12 C 0.035561 16 O -0.385985 17 O 0.009667 19 O -0.365627 20 O -0.209528 Electronic spatial extent (au): = 1261.7718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2570 Y= 3.4041 Z= -1.0199 Tot= 3.7694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5791 YY= -56.8160 ZZ= -58.6063 XY= -1.3610 XZ= 4.1335 YZ= -3.9511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7547 YY= -0.4822 ZZ= -2.2725 XY= -1.3610 XZ= 4.1335 YZ= -3.9511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4813 YYY= -0.5342 ZZZ= -1.8585 XYY= -2.4946 XXY= 1.7707 XXZ= -3.9407 XZZ= 3.3307 YZZ= 2.2682 YYZ= 6.9903 XYZ= 1.0350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.5261 YYYY= -431.2062 ZZZZ= -351.5385 XXXY= -5.3155 XXXZ= 5.8436 YYYX= -6.4749 YYYZ= -8.5531 ZZZX= -1.3936 ZZZY= -1.7278 XXYY= -208.6269 XXZZ= -197.9292 YYZZ= -133.3019 XXYZ= 2.9990 YYXZ= -0.8375 ZZXY= -2.6241 N-N= 5.194683796711D+02 E-N=-2.205229881964D+03 KE= 4.949747235458D+02 Exact polarizability: 89.993 -4.613 90.099 -1.313 3.124 85.510 Approx polarizability: 89.674 -5.257 101.784 -0.969 4.610 96.343 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00791 -8.89551 -3.17414 -2.96722 2 H(1) 0.01163 51.97539 18.54611 17.33712 3 H(1) 0.00175 7.81924 2.79010 2.60822 4 H(1) 0.00321 14.35672 5.12283 4.78889 5 C(13) 0.03945 44.35379 15.82654 14.79483 6 H(1) -0.00943 -42.15805 -15.04304 -14.06241 7 C(13) -0.01328 -14.93480 -5.32911 -4.98171 8 H(1) 0.00106 4.72678 1.68663 1.57668 9 C(13) 0.00126 1.41983 0.50663 0.47361 10 H(1) -0.00018 -0.82221 -0.29339 -0.27426 11 H(1) 0.00046 2.07599 0.74077 0.69248 12 C(13) 0.00230 2.58334 0.92180 0.86171 13 H(1) 0.00005 0.23150 0.08260 0.07722 14 H(1) 0.00035 1.56995 0.56020 0.52368 15 H(1) -0.00007 -0.31124 -0.11106 -0.10382 16 O(17) 0.02290 -13.88171 -4.95334 -4.63044 17 O(17) 0.00661 -4.00977 -1.43079 -1.33752 18 H(1) -0.00081 -3.61375 -1.28948 -1.20542 19 O(17) 0.04547 -27.56600 -9.83623 -9.19503 20 O(17) 0.04361 -26.43466 -9.43254 -8.81765 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006963 0.013492 -0.006529 2 Atom -0.004419 0.008564 -0.004145 3 Atom -0.005323 0.002492 0.002831 4 Atom 0.001883 0.002138 -0.004021 5 Atom -0.021004 0.155792 -0.134788 6 Atom -0.057059 0.103587 -0.046527 7 Atom 0.046645 -0.000549 -0.046096 8 Atom 0.001677 -0.002096 0.000420 9 Atom 0.008893 -0.007619 -0.001275 10 Atom 0.003091 -0.004043 0.000952 11 Atom 0.002100 0.001189 -0.003288 12 Atom 0.009077 -0.003961 -0.005116 13 Atom 0.002706 -0.001372 -0.001334 14 Atom 0.001738 -0.000849 -0.000888 15 Atom 0.003517 -0.001330 -0.002187 16 Atom 0.221922 -0.143733 -0.078189 17 Atom 0.057163 0.045473 -0.102636 18 Atom -0.008891 0.001094 0.007797 19 Atom 0.099116 -0.135004 0.035889 20 Atom 0.355480 0.066490 -0.421970 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002549 0.002191 -0.000576 2 Atom -0.000557 0.000572 -0.001485 3 Atom -0.002029 0.002001 -0.008232 4 Atom -0.008442 0.002095 -0.002023 5 Atom 0.319739 0.182517 0.233102 6 Atom -0.050043 -0.014474 0.084656 7 Atom -0.060606 -0.013355 0.016678 8 Atom 0.003605 -0.007355 -0.003475 9 Atom 0.004101 0.011524 0.002948 10 Atom 0.000961 0.004408 0.001216 11 Atom 0.004818 0.001996 0.002685 12 Atom -0.001898 0.001142 0.000287 13 Atom 0.001572 -0.000921 -0.000136 14 Atom 0.000908 0.001075 0.000777 15 Atom 0.000124 0.001378 0.000371 16 Atom 0.379943 0.450583 0.277473 17 Atom 0.146723 -0.036540 0.008165 18 Atom -0.007166 -0.002292 0.001409 19 Atom -0.029849 -0.252371 0.006384 20 Atom -1.118374 -0.802134 0.707210 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.215 -0.433 -0.405 0.7611 0.0696 -0.6449 1 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.6364 0.1128 0.7631 Bcc 0.0138 1.857 0.663 0.619 -0.1258 0.9912 -0.0416 Baa -0.0049 -2.610 -0.931 -0.870 0.7509 -0.0417 -0.6591 2 H(1) Bbb -0.0039 -2.067 -0.737 -0.689 0.6588 0.1182 0.7430 Bcc 0.0088 4.676 1.669 1.560 -0.0469 0.9921 -0.1162 Baa -0.0058 -3.105 -1.108 -1.036 0.9672 0.2535 0.0175 3 H(1) Bbb -0.0056 -2.968 -1.059 -0.990 -0.1905 0.6778 0.7102 Bcc 0.0114 6.073 2.167 2.026 0.1682 -0.6902 0.7038 Baa -0.0064 -3.434 -1.225 -1.145 0.7165 0.6965 -0.0381 4 H(1) Bbb -0.0046 -2.445 -0.872 -0.815 -0.1058 0.1625 0.9810 Bcc 0.0110 5.878 2.097 1.961 -0.6895 0.6989 -0.1901 Baa -0.2693 -36.133 -12.893 -12.053 -0.6755 0.1082 0.7294 5 C(13) Bbb -0.2615 -35.095 -12.523 -11.706 -0.4854 0.6793 -0.5504 Bcc 0.5308 71.228 25.416 23.759 0.5550 0.7258 0.4064 Baa -0.0875 -46.668 -16.652 -15.567 -0.3621 -0.4553 0.8134 6 H(1) Bbb -0.0668 -35.643 -12.718 -11.889 0.9014 0.0512 0.4299 Bcc 0.1543 82.310 29.370 27.456 -0.2373 0.8889 0.3919 Baa -0.0527 -7.070 -2.523 -2.358 -0.1790 -0.4824 0.8575 7 C(13) Bbb -0.0384 -5.159 -1.841 -1.721 0.5548 0.6703 0.4929 Bcc 0.0911 12.230 4.364 4.079 0.8125 -0.5639 -0.1476 Baa -0.0063 -3.382 -1.207 -1.128 0.6636 0.0476 0.7466 8 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 -0.3070 0.9274 0.2138 Bcc 0.0104 5.565 1.986 1.856 0.6822 0.3711 -0.6300 Baa -0.0089 -1.201 -0.429 -0.401 -0.3479 -0.5726 0.7424 9 C(13) Bbb -0.0085 -1.137 -0.406 -0.379 -0.4540 0.7957 0.4010 Bcc 0.0174 2.338 0.834 0.780 0.8203 0.1975 0.5368 Baa -0.0043 -2.307 -0.823 -0.770 0.0143 0.9717 -0.2359 10 H(1) Bbb -0.0024 -1.304 -0.465 -0.435 -0.6316 0.1917 0.7512 Bcc 0.0068 3.611 1.289 1.205 0.7752 0.1383 0.6164 Baa -0.0046 -2.436 -0.869 -0.813 0.0838 -0.4782 0.8743 11 H(1) Bbb -0.0029 -1.559 -0.556 -0.520 0.7138 -0.5834 -0.3875 Bcc 0.0075 3.995 1.425 1.333 0.6954 0.6565 0.2924 Baa -0.0054 -0.721 -0.257 -0.240 -0.1195 -0.3501 0.9291 12 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.1024 0.9264 0.3622 Bcc 0.0094 1.265 0.452 0.422 0.9875 -0.1384 0.0748 Baa -0.0020 -1.050 -0.375 -0.350 -0.3590 0.8711 -0.3350 13 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.0608 0.3800 0.9230 Bcc 0.0034 1.824 0.651 0.608 0.9314 0.3110 -0.1894 Baa -0.0017 -0.883 -0.315 -0.295 -0.0632 -0.6552 0.7528 14 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 -0.4720 0.6843 0.5559 Bcc 0.0025 1.333 0.476 0.445 0.8794 0.3202 0.3525 Baa -0.0026 -1.383 -0.493 -0.461 -0.2076 -0.2570 0.9438 15 H(1) Bbb -0.0012 -0.667 -0.238 -0.222 -0.0950 0.9656 0.2421 Bcc 0.0038 2.049 0.731 0.684 0.9736 0.0394 0.2249 Baa -0.4034 29.187 10.415 9.736 -0.5376 -0.1071 0.8364 16 O(17) Bbb -0.3817 27.622 9.856 9.214 -0.4339 0.8856 -0.1655 Bcc 0.7851 -56.808 -20.271 -18.949 0.7230 0.4519 0.5226 Baa -0.1312 9.495 3.388 3.167 0.4896 -0.4413 0.7520 17 O(17) Bbb -0.0684 4.947 1.765 1.650 -0.4854 0.5785 0.6555 Bcc 0.1996 -14.442 -5.153 -4.817 0.7244 0.6860 -0.0690 Baa -0.0127 -6.790 -2.423 -2.265 0.8885 0.4538 0.0681 18 H(1) Bbb 0.0036 1.921 0.685 0.641 -0.3722 0.7995 -0.4715 Bcc 0.0091 4.870 1.738 1.624 -0.2684 0.3936 0.8792 Baa -0.1909 13.817 4.930 4.609 0.6484 0.2645 0.7139 19 O(17) Bbb -0.1324 9.584 3.420 3.197 -0.1330 0.9626 -0.2359 Bcc 0.3234 -23.400 -8.350 -7.806 0.7496 -0.0580 -0.6593 Baa -0.9269 67.073 23.933 22.373 0.2291 -0.3800 0.8961 20 O(17) Bbb -0.9165 66.317 23.664 22.121 0.6975 0.7063 0.1212 Bcc 1.8434 -133.390 -47.597 -44.494 0.6790 -0.5973 -0.4269 --------------------------------------------------------------------------------- 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 ----1847.7979 -2.9296 -0.0006 -0.0005 0.0008 5.9838 Low frequencies --- 11.7933 78.3121 113.2886 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.9856316 10.8200430 9.0327046 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 -- -1847.7979 78.2995 113.2636 Red. masses -- 1.1118 2.5321 4.3585 Frc consts -- 2.2366 0.0091 0.0329 IR Inten -- 409.8537 1.2916 4.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 -0.04 0.00 -0.03 -0.09 -0.09 2 1 0.00 0.00 0.00 -0.17 -0.01 -0.02 0.02 -0.05 -0.23 3 1 0.00 0.00 0.00 -0.14 -0.04 -0.01 -0.11 -0.22 -0.10 4 1 0.00 -0.01 0.00 -0.12 -0.11 0.02 -0.02 -0.05 -0.02 5 6 -0.02 -0.05 -0.03 -0.03 0.00 -0.01 -0.02 -0.03 0.00 6 1 -0.38 0.84 0.37 0.00 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.01 0.01 0.00 -0.02 0.06 -0.04 -0.01 -0.04 0.05 8 1 0.00 0.00 0.00 -0.05 0.07 -0.05 0.03 0.07 0.09 9 6 0.00 0.00 0.00 -0.02 0.09 -0.05 -0.04 -0.16 0.15 10 1 0.00 0.00 0.00 -0.17 0.30 -0.01 0.03 -0.38 0.08 11 1 0.00 0.00 0.00 0.14 0.11 -0.27 -0.13 -0.17 0.37 12 6 0.00 0.00 0.00 -0.03 -0.21 0.14 -0.02 0.05 0.05 13 1 0.00 0.00 0.00 0.12 -0.48 0.08 -0.05 0.34 0.16 14 1 0.00 0.00 0.00 -0.03 -0.14 0.10 -0.05 -0.10 0.18 15 1 0.00 0.00 0.00 -0.20 -0.24 0.41 0.06 0.06 -0.25 16 8 0.00 0.01 0.01 0.01 -0.01 0.01 -0.05 0.03 -0.01 17 8 0.00 0.00 0.00 0.13 0.03 0.03 0.21 0.20 0.16 18 1 -0.02 -0.01 0.01 0.08 0.03 -0.02 -0.12 -0.02 -0.02 19 8 -0.02 -0.01 -0.01 0.03 0.06 -0.05 -0.03 -0.05 -0.11 20 8 0.05 -0.03 0.00 0.03 0.02 -0.02 -0.02 0.05 -0.18 4 5 6 A A A Frequencies -- 153.8903 170.3505 175.7666 Red. masses -- 2.3926 1.4137 3.0253 Frc consts -- 0.0334 0.0242 0.0551 IR Inten -- 0.5845 0.2788 0.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.04 0.03 0.06 0.04 -0.10 -0.08 -0.05 2 1 0.44 -0.01 -0.15 -0.31 0.03 0.49 -0.45 0.02 0.13 3 1 -0.21 -0.04 -0.01 0.49 0.38 0.11 0.19 0.03 0.00 4 1 0.17 0.35 0.35 -0.05 -0.19 -0.40 -0.16 -0.38 -0.33 5 6 0.01 -0.01 -0.04 0.00 0.00 -0.03 0.04 0.02 0.01 6 1 -0.06 0.00 -0.02 -0.01 0.03 -0.07 -0.04 -0.02 0.11 7 6 -0.02 -0.06 -0.07 0.00 -0.03 0.00 0.02 -0.01 -0.08 8 1 -0.01 -0.09 -0.08 0.02 -0.07 -0.01 0.03 0.02 -0.06 9 6 -0.09 0.03 -0.05 -0.02 0.00 -0.01 -0.02 -0.04 -0.01 10 1 -0.16 0.10 -0.04 -0.02 0.03 0.00 -0.07 -0.11 -0.04 11 1 -0.15 0.02 -0.14 -0.03 0.00 -0.05 -0.07 -0.05 0.06 12 6 -0.04 0.11 0.14 -0.01 0.03 0.01 0.03 0.06 0.12 13 1 0.04 0.01 0.12 -0.01 -0.03 -0.01 0.15 0.26 0.22 14 1 -0.16 0.26 0.16 -0.02 0.09 -0.02 -0.08 -0.06 0.30 15 1 0.06 0.13 0.29 0.02 0.03 0.07 0.06 0.06 -0.06 16 8 0.07 -0.02 -0.01 -0.04 -0.04 -0.05 0.22 0.12 0.08 17 8 0.11 -0.02 -0.03 0.09 0.03 0.01 -0.07 -0.04 -0.05 18 1 0.05 -0.04 -0.07 0.00 -0.02 -0.06 0.07 0.03 0.05 19 8 -0.05 -0.06 -0.03 -0.04 -0.03 0.03 0.00 -0.02 -0.10 20 8 -0.10 -0.06 0.02 -0.02 -0.02 0.00 -0.11 -0.01 0.04 7 8 9 A A A Frequencies -- 209.0191 253.3982 289.7393 Red. masses -- 1.5362 2.7653 3.3098 Frc consts -- 0.0395 0.1046 0.1637 IR Inten -- 1.8247 3.4395 0.6764 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.10 -0.02 -0.10 -0.14 0.00 0.09 2 1 -0.02 -0.03 0.02 -0.14 0.08 -0.26 -0.13 0.02 0.04 3 1 0.10 -0.04 0.01 -0.18 -0.15 -0.11 -0.34 0.06 0.05 4 1 0.01 -0.06 -0.07 -0.09 -0.09 -0.02 -0.11 -0.09 0.30 5 6 0.01 -0.02 0.04 0.02 0.08 -0.01 0.02 0.01 -0.02 6 1 0.00 -0.02 0.01 -0.03 0.15 0.01 0.00 0.07 -0.05 7 6 0.01 -0.04 0.02 0.02 0.04 0.07 0.07 -0.03 -0.05 8 1 -0.02 -0.02 0.02 0.10 0.03 0.08 0.00 -0.07 -0.08 9 6 0.01 0.00 -0.01 0.07 -0.07 0.11 0.17 -0.02 -0.11 10 1 0.02 0.06 0.02 0.12 -0.18 0.08 0.13 0.05 -0.09 11 1 -0.03 -0.01 -0.08 0.05 -0.07 0.24 0.16 -0.02 -0.17 12 6 0.02 0.04 0.00 0.06 0.01 -0.01 0.25 0.06 0.09 13 1 -0.13 -0.43 -0.21 -0.14 -0.28 -0.17 0.44 0.14 0.17 14 1 0.01 0.51 -0.31 0.10 0.34 -0.27 0.07 0.07 0.26 15 1 0.19 0.08 0.52 0.21 0.04 0.31 0.33 0.07 0.08 16 8 0.02 0.03 0.05 -0.01 -0.03 -0.03 -0.14 -0.05 -0.07 17 8 -0.07 0.01 0.06 0.12 -0.06 -0.15 -0.07 0.05 0.06 18 1 -0.06 -0.01 0.09 0.08 0.00 -0.25 -0.14 -0.03 0.05 19 8 -0.01 -0.04 -0.04 -0.07 0.02 0.07 -0.03 -0.03 -0.01 20 8 0.01 0.04 -0.10 -0.10 0.05 0.09 -0.06 0.00 -0.01 10 11 12 A A A Frequencies -- 290.9741 314.9630 457.0281 Red. masses -- 4.2186 3.3467 4.2520 Frc consts -- 0.2104 0.1956 0.5233 IR Inten -- 2.7507 0.3071 4.3895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 -0.17 0.08 0.15 0.00 0.05 -0.01 2 1 -0.04 0.01 -0.18 -0.14 0.04 0.21 0.10 -0.01 0.01 3 1 -0.01 -0.19 -0.06 -0.45 0.29 0.10 0.18 -0.03 0.02 4 1 -0.01 -0.08 -0.08 -0.13 -0.03 0.45 -0.02 0.27 -0.21 5 6 0.02 0.01 0.03 0.00 0.01 -0.11 -0.23 0.01 0.13 6 1 -0.02 0.06 -0.07 0.08 -0.10 -0.15 -0.02 -0.25 0.10 7 6 0.00 -0.07 0.07 0.01 -0.05 -0.03 -0.14 -0.04 0.04 8 1 0.02 -0.31 0.01 0.12 -0.14 -0.04 -0.32 -0.02 0.01 9 6 0.02 0.12 -0.08 -0.05 -0.09 0.04 0.04 -0.09 -0.08 10 1 0.01 0.39 0.02 -0.03 -0.22 0.00 0.10 -0.07 -0.06 11 1 0.03 0.13 -0.35 -0.09 -0.10 0.18 0.04 -0.09 -0.05 12 6 0.01 0.02 0.00 -0.06 -0.02 -0.02 0.11 0.00 0.03 13 1 0.17 0.24 0.12 -0.16 -0.09 -0.07 0.25 0.05 0.08 14 1 0.00 -0.25 0.19 -0.03 0.09 -0.11 -0.08 0.08 0.16 15 1 -0.13 -0.01 -0.25 0.02 0.00 0.06 0.24 0.03 0.07 16 8 0.08 0.00 0.05 0.13 0.09 -0.07 -0.10 0.14 0.16 17 8 0.04 -0.07 -0.03 -0.02 0.08 -0.05 0.07 0.02 -0.18 18 1 0.10 0.00 -0.04 0.03 0.06 0.01 0.24 0.31 -0.24 19 8 -0.20 -0.09 0.24 -0.02 -0.04 0.12 0.02 -0.01 0.00 20 8 0.03 0.15 -0.19 0.15 -0.07 -0.07 0.12 -0.11 -0.05 13 14 15 A A A Frequencies -- 471.8299 503.5558 588.4130 Red. masses -- 3.1694 1.1412 4.3515 Frc consts -- 0.4157 0.1705 0.8877 IR Inten -- 3.5081 63.0487 2.0772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 0.00 -0.02 0.02 -0.06 0.14 -0.10 2 1 -0.10 -0.01 0.08 0.03 -0.05 0.06 0.04 0.07 -0.06 3 1 -0.13 0.01 0.07 -0.01 0.04 0.01 0.00 0.15 -0.09 4 1 -0.01 -0.19 0.20 0.01 0.00 0.04 -0.07 0.29 -0.16 5 6 0.07 0.00 0.06 -0.01 -0.04 -0.03 -0.12 -0.01 -0.10 6 1 0.01 0.05 0.09 -0.03 -0.02 0.02 0.00 -0.16 -0.21 7 6 0.06 -0.09 0.15 0.00 0.00 0.03 -0.06 0.08 0.11 8 1 0.06 0.00 0.18 0.04 0.03 0.05 0.08 0.20 0.17 9 6 0.02 0.13 0.09 0.01 0.02 0.04 0.11 0.14 0.17 10 1 0.04 0.44 0.20 0.06 0.09 0.08 0.16 0.32 0.24 11 1 0.01 0.13 -0.29 0.02 0.02 -0.01 0.20 0.16 -0.01 12 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.10 0.01 0.00 13 1 -0.13 0.04 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.03 14 1 0.12 -0.14 -0.08 0.04 -0.02 -0.02 0.28 -0.08 -0.10 15 1 -0.19 -0.02 -0.14 -0.01 0.00 -0.02 -0.02 -0.01 -0.07 16 8 -0.06 0.09 -0.01 -0.01 -0.01 -0.03 0.12 -0.02 0.01 17 8 0.01 0.08 -0.15 -0.01 0.01 -0.02 -0.02 -0.06 0.11 18 1 -0.29 -0.07 -0.37 0.73 0.47 0.44 -0.18 -0.23 0.04 19 8 0.09 -0.15 -0.10 -0.01 -0.02 -0.03 -0.10 0.01 -0.07 20 8 -0.07 -0.03 -0.01 -0.04 0.01 -0.01 -0.02 -0.25 -0.09 16 17 18 A A A Frequencies -- 604.8137 691.3293 769.4624 Red. masses -- 3.7074 4.5877 1.4604 Frc consts -- 0.7990 1.2919 0.5095 IR Inten -- 8.6000 16.2623 0.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.25 -0.13 0.10 -0.08 0.08 -0.02 0.01 -0.01 2 1 -0.30 0.44 -0.35 -0.21 0.20 -0.21 0.04 -0.04 0.03 3 1 -0.14 0.03 -0.13 0.02 -0.34 0.07 0.02 0.04 -0.01 4 1 -0.12 0.05 -0.16 0.08 -0.43 0.10 -0.02 0.10 -0.03 5 6 0.07 0.21 0.05 0.25 0.16 0.16 -0.04 -0.02 0.00 6 1 0.09 0.20 0.01 0.09 0.08 -0.09 -0.01 -0.03 0.05 7 6 0.07 -0.11 0.00 0.02 0.11 -0.08 0.05 0.01 -0.06 8 1 0.06 -0.14 -0.01 -0.05 0.13 -0.08 0.01 -0.13 -0.11 9 6 -0.04 -0.05 -0.03 0.00 0.04 -0.01 0.02 0.13 0.00 10 1 -0.07 0.08 0.00 -0.02 -0.18 -0.10 0.16 -0.41 -0.16 11 1 -0.11 -0.06 -0.18 -0.05 0.03 0.22 -0.21 0.08 0.54 12 6 -0.07 0.00 0.00 -0.04 0.01 0.01 0.01 0.03 0.00 13 1 -0.10 0.03 0.00 -0.01 -0.07 -0.01 0.21 -0.24 -0.05 14 1 -0.07 0.01 0.00 0.00 -0.03 -0.01 0.16 -0.18 0.00 15 1 -0.04 0.01 -0.04 -0.17 -0.01 0.06 -0.41 -0.05 0.16 16 8 -0.07 -0.04 0.07 -0.09 -0.01 0.03 -0.03 0.02 0.03 17 8 0.01 -0.08 0.09 -0.01 0.03 -0.03 0.01 -0.01 0.00 18 1 0.27 0.10 0.23 0.19 0.22 0.03 0.01 0.03 -0.03 19 8 0.11 -0.13 -0.04 -0.16 0.08 0.00 0.02 -0.08 0.02 20 8 0.04 -0.02 0.00 0.02 -0.26 -0.11 -0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 834.9415 926.7130 962.1258 Red. masses -- 2.3556 2.4810 2.1513 Frc consts -- 0.9675 1.2554 1.1733 IR Inten -- 20.3302 30.5531 8.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.05 -0.04 -0.10 0.03 -0.01 -0.02 2 1 -0.13 0.13 -0.08 -0.01 -0.19 0.32 -0.05 0.01 0.03 3 1 -0.07 -0.02 -0.02 -0.30 0.54 -0.16 -0.07 0.08 -0.03 4 1 0.02 -0.18 0.06 0.12 -0.23 0.38 0.05 -0.14 0.10 5 6 0.06 0.02 0.01 0.07 -0.01 -0.09 0.04 0.01 -0.01 6 1 -0.02 0.11 -0.05 0.01 -0.06 -0.02 -0.03 0.03 0.04 7 6 -0.20 0.01 0.20 0.00 0.03 0.05 -0.15 0.15 -0.06 8 1 -0.31 0.09 0.20 0.07 0.08 0.09 -0.31 -0.10 -0.16 9 6 -0.02 0.01 -0.09 0.01 -0.01 -0.03 -0.03 0.06 0.02 10 1 0.34 -0.18 -0.06 0.11 -0.01 0.00 -0.34 -0.04 -0.09 11 1 -0.13 -0.02 0.18 0.01 -0.02 -0.02 0.40 0.13 0.25 12 6 0.00 0.01 -0.05 -0.04 0.00 -0.03 0.06 -0.06 0.03 13 1 0.47 -0.12 0.03 0.16 0.00 0.02 -0.29 0.18 0.03 14 1 -0.28 -0.02 0.23 -0.21 0.03 0.11 0.09 0.15 -0.14 15 1 -0.09 -0.01 0.22 0.01 0.01 0.09 0.40 0.01 -0.19 16 8 0.08 -0.06 -0.08 -0.10 0.17 0.03 0.00 0.01 0.00 17 8 -0.02 0.04 -0.01 0.05 -0.16 0.08 0.00 -0.01 0.01 18 1 0.01 -0.08 0.11 0.03 0.02 -0.09 0.01 0.00 0.00 19 8 0.04 -0.02 -0.02 -0.02 0.02 -0.01 0.07 -0.15 0.04 20 8 0.00 0.01 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 22 23 24 A A A Frequencies -- 970.9276 1024.6783 1042.5970 Red. masses -- 2.0147 7.0705 3.0685 Frc consts -- 1.1190 4.3740 1.9652 IR Inten -- 14.7787 17.4496 3.0879 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 -0.02 0.01 -0.11 0.04 0.03 -0.16 2 1 -0.16 0.13 -0.03 0.04 -0.15 0.21 -0.10 -0.08 0.24 3 1 -0.13 0.03 -0.04 -0.15 0.41 -0.13 -0.34 0.63 -0.24 4 1 0.06 -0.27 0.13 0.03 0.04 0.15 0.09 -0.12 0.30 5 6 0.01 0.01 -0.01 0.04 -0.02 0.03 0.04 -0.05 0.02 6 1 -0.03 -0.02 -0.01 -0.17 0.23 0.24 0.03 -0.16 0.09 7 6 -0.10 -0.12 -0.03 0.00 -0.11 0.02 0.01 0.00 -0.02 8 1 -0.23 -0.09 -0.05 -0.06 -0.05 0.01 -0.10 0.02 -0.04 9 6 -0.10 0.01 0.05 -0.09 -0.01 -0.01 0.07 0.00 -0.01 10 1 -0.20 0.04 0.04 -0.15 -0.05 -0.03 0.06 -0.01 -0.02 11 1 -0.39 -0.03 -0.06 -0.24 -0.04 -0.05 0.08 0.00 0.00 12 6 0.17 0.02 0.03 0.08 -0.01 0.00 -0.05 0.02 0.03 13 1 -0.05 -0.14 -0.09 0.00 -0.03 -0.03 -0.14 0.01 0.01 14 1 0.58 -0.21 -0.20 0.18 -0.05 -0.07 0.03 0.00 -0.03 15 1 -0.15 -0.04 -0.11 0.05 -0.02 -0.07 -0.10 0.01 -0.01 16 8 -0.01 0.02 -0.02 0.02 -0.07 0.07 0.02 -0.18 0.17 17 8 0.01 -0.02 0.01 -0.02 0.06 -0.03 -0.04 0.14 -0.08 18 1 0.01 -0.02 0.02 0.02 0.06 0.01 -0.07 0.04 -0.02 19 8 -0.04 0.06 -0.04 0.30 0.23 0.24 -0.09 -0.01 -0.05 20 8 0.05 0.03 0.05 -0.29 -0.13 -0.24 0.06 0.03 0.04 25 26 27 A A A Frequencies -- 1069.5101 1079.9362 1136.5145 Red. masses -- 2.3246 1.7517 2.2017 Frc consts -- 1.5666 1.2036 1.6755 IR Inten -- 9.1157 6.1596 8.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.02 -0.11 -0.06 -0.04 0.05 0.01 0.02 2 1 -0.22 0.25 -0.14 0.33 -0.38 0.22 -0.09 0.10 -0.06 3 1 -0.12 -0.14 0.00 0.19 0.21 0.01 -0.06 -0.10 0.00 4 1 0.04 -0.31 0.04 -0.08 0.48 -0.06 0.04 -0.18 0.02 5 6 -0.07 -0.05 -0.01 0.10 0.07 0.08 -0.07 -0.03 -0.05 6 1 -0.08 -0.03 0.01 0.02 0.07 0.12 0.09 0.07 -0.23 7 6 -0.04 -0.12 -0.02 -0.05 -0.01 0.04 0.02 0.18 0.06 8 1 -0.37 -0.23 -0.14 -0.30 -0.03 -0.03 0.10 0.32 0.13 9 6 0.21 0.01 -0.02 0.06 -0.03 -0.05 0.04 -0.14 -0.11 10 1 0.24 -0.08 -0.04 -0.02 -0.04 -0.07 -0.13 0.01 -0.11 11 1 0.35 0.03 0.12 -0.03 -0.05 -0.04 -0.20 -0.17 -0.30 12 6 -0.13 0.03 0.09 -0.02 0.04 0.07 0.00 0.09 0.08 13 1 -0.40 0.07 0.04 -0.26 -0.04 -0.02 -0.22 -0.16 -0.08 14 1 0.03 0.03 -0.06 0.23 -0.07 -0.10 0.37 -0.17 -0.11 15 1 -0.16 0.03 -0.05 -0.21 0.00 -0.08 -0.43 0.01 -0.07 16 8 0.01 0.04 -0.05 0.01 0.01 -0.08 0.00 0.00 0.03 17 8 0.01 -0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.04 0.01 0.03 -0.05 0.05 -0.01 0.03 -0.03 19 8 0.03 0.07 0.01 -0.02 0.00 -0.02 0.04 -0.07 0.04 20 8 -0.02 0.00 -0.01 0.02 -0.01 0.00 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1174.6867 1189.8537 1268.5411 Red. masses -- 2.6490 1.8956 1.4466 Frc consts -- 2.1537 1.5812 1.3715 IR Inten -- 11.1916 3.5088 5.6020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.02 -0.01 0.06 -0.01 -0.02 0.01 0.04 2 1 0.15 -0.22 0.13 -0.08 0.12 -0.06 0.08 0.02 -0.08 3 1 0.11 -0.07 0.04 -0.05 0.04 -0.02 0.11 -0.11 0.06 4 1 0.04 -0.07 0.10 -0.02 0.03 -0.05 -0.03 -0.03 -0.06 5 6 -0.05 0.20 -0.12 0.07 -0.09 0.08 0.07 0.02 -0.11 6 1 0.06 0.30 -0.34 -0.20 -0.32 0.55 -0.24 -0.34 0.50 7 6 -0.14 -0.03 -0.13 -0.05 0.07 -0.12 -0.09 0.00 0.03 8 1 0.13 -0.22 -0.13 -0.11 0.15 -0.10 0.59 -0.21 0.11 9 6 0.05 -0.06 0.11 0.01 -0.09 0.10 0.00 0.01 -0.06 10 1 0.28 0.24 0.27 0.09 0.24 0.23 0.20 -0.04 -0.03 11 1 0.21 -0.03 -0.14 0.12 -0.06 -0.22 0.00 0.01 0.06 12 6 -0.02 0.07 -0.03 -0.01 0.07 -0.05 0.00 -0.01 0.05 13 1 0.21 -0.11 -0.04 0.27 -0.14 -0.05 -0.14 0.01 0.01 14 1 -0.02 -0.12 0.09 -0.03 -0.14 0.11 0.11 0.03 -0.08 15 1 -0.24 0.03 0.15 -0.24 0.03 0.17 0.01 -0.01 -0.10 16 8 0.00 -0.04 0.08 -0.01 0.02 -0.06 -0.03 -0.01 0.05 17 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 18 1 -0.02 0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 19 8 0.06 -0.02 0.01 0.01 -0.03 0.04 0.00 0.02 -0.01 20 8 0.00 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1276.4483 1313.2818 1347.1694 Red. masses -- 2.6177 1.2381 1.2961 Frc consts -- 2.5129 1.2581 1.3859 IR Inten -- 73.0024 1.9241 1.4285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 2 1 0.11 0.12 -0.31 -0.01 0.00 0.00 -0.02 0.00 0.03 3 1 0.09 0.01 0.07 -0.01 0.02 0.00 -0.02 0.02 -0.01 4 1 -0.13 0.25 -0.36 0.00 0.03 0.00 0.00 0.03 0.01 5 6 0.22 -0.19 -0.13 0.00 0.01 0.01 0.00 -0.02 0.05 6 1 0.13 0.18 -0.57 0.00 0.04 -0.03 0.02 0.10 -0.13 7 6 -0.06 -0.02 -0.01 -0.03 -0.01 -0.09 -0.02 -0.09 -0.03 8 1 -0.29 0.03 -0.05 -0.04 0.49 0.06 0.26 0.50 0.22 9 6 0.02 -0.01 0.02 0.02 0.04 0.00 -0.09 0.00 -0.05 10 1 -0.01 0.03 0.03 0.58 0.03 0.13 0.16 -0.07 -0.02 11 1 0.04 0.00 -0.01 -0.50 -0.04 -0.08 0.67 0.12 0.16 12 6 0.00 0.01 0.00 -0.01 -0.07 0.04 0.01 0.04 0.03 13 1 0.02 -0.02 -0.01 -0.15 0.13 0.08 0.04 -0.11 -0.03 14 1 0.01 -0.03 0.01 0.00 0.12 -0.08 0.17 -0.06 -0.05 15 1 -0.03 0.01 0.03 0.19 -0.03 -0.11 -0.05 0.03 -0.08 16 8 -0.05 0.03 0.12 0.00 0.00 0.00 0.00 0.01 -0.01 17 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.17 -0.13 -0.03 0.01 -0.04 0.00 0.00 0.00 19 8 0.00 0.02 0.01 0.01 -0.03 0.03 0.00 -0.01 0.01 20 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1364.6845 1420.1270 1423.3807 Red. masses -- 1.4694 1.3082 1.4776 Frc consts -- 1.6123 1.5544 1.7638 IR Inten -- 3.7083 8.3628 3.9298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.06 -0.13 0.06 0.01 -0.02 0.03 2 1 0.14 -0.07 -0.01 -0.35 0.28 -0.36 0.01 0.03 -0.08 3 1 0.08 -0.12 0.04 -0.23 0.51 -0.01 -0.05 0.07 0.01 4 1 -0.02 -0.14 -0.04 0.03 0.47 -0.24 -0.01 0.01 -0.10 5 6 0.00 0.08 -0.14 -0.02 0.04 -0.02 -0.01 0.03 -0.06 6 1 -0.08 -0.20 0.35 -0.04 -0.02 0.08 0.04 -0.08 0.14 7 6 0.05 -0.07 0.02 -0.01 -0.01 0.00 0.11 0.06 0.04 8 1 -0.48 0.59 0.10 0.06 0.07 0.05 -0.47 -0.27 -0.18 9 6 0.03 0.01 0.01 0.02 0.00 0.00 -0.13 -0.03 -0.02 10 1 -0.32 -0.07 -0.10 -0.12 -0.02 -0.04 0.56 0.02 0.15 11 1 0.06 0.02 0.02 0.00 0.00 0.01 0.21 0.02 -0.05 12 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.02 0.04 13 1 0.03 0.01 -0.01 -0.01 0.01 0.00 0.13 -0.17 0.00 14 1 -0.06 -0.01 0.04 -0.02 0.00 0.01 0.22 -0.09 -0.11 15 1 -0.03 0.00 0.06 -0.02 0.00 0.02 0.21 0.05 -0.18 16 8 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.03 0.01 -0.05 0.05 -0.01 0.00 -0.01 19 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1426.1966 1483.4263 1489.9793 Red. masses -- 1.2825 1.0460 1.0677 Frc consts -- 1.5370 1.3561 1.3966 IR Inten -- 3.6587 7.3898 1.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.01 2 1 0.01 0.00 -0.01 0.07 0.14 -0.45 0.14 -0.04 -0.05 3 1 -0.02 0.01 0.00 0.62 0.34 0.09 -0.10 0.08 -0.01 4 1 0.00 0.00 -0.03 0.04 -0.15 0.48 -0.03 -0.13 -0.14 5 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 6 1 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.00 7 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 8 1 -0.11 -0.05 -0.05 -0.02 0.02 0.00 0.00 0.03 0.00 9 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.05 10 1 0.24 0.01 0.07 0.00 0.04 0.01 -0.09 0.61 0.17 11 1 0.13 0.02 0.00 0.00 0.00 0.04 -0.14 -0.05 0.61 12 6 0.14 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.53 0.12 -0.11 -0.01 -0.02 -0.01 -0.01 -0.21 -0.08 14 1 -0.38 0.22 0.29 -0.01 0.00 0.01 -0.10 0.01 0.09 15 1 -0.52 -0.13 0.06 0.00 0.00 -0.02 0.05 0.01 -0.21 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1497.3079 1506.3391 1512.9493 Red. masses -- 1.0596 1.0422 1.0676 Frc consts -- 1.3997 1.3933 1.4398 IR Inten -- 2.6268 9.7183 9.2590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.51 -0.12 -0.27 -0.07 0.02 0.03 -0.04 0.01 0.01 3 1 -0.21 0.35 -0.02 0.03 -0.05 0.00 0.02 -0.02 0.00 4 1 -0.09 -0.47 -0.38 0.01 0.07 0.05 0.01 0.03 0.03 5 6 -0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.02 0.03 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 8 1 0.07 -0.02 0.01 -0.05 -0.01 -0.01 -0.03 0.00 0.00 9 6 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.02 -0.02 -0.04 10 1 0.01 -0.14 -0.04 -0.04 0.13 0.05 0.07 0.22 0.07 11 1 0.03 0.01 -0.14 0.05 -0.02 0.10 0.02 -0.02 0.23 12 6 0.00 -0.01 0.00 0.00 -0.04 0.02 -0.01 -0.01 -0.04 13 1 0.05 0.15 0.07 0.40 0.29 0.23 -0.15 0.50 0.13 14 1 0.05 0.05 -0.09 0.08 0.51 -0.43 0.27 -0.29 -0.09 15 1 -0.07 -0.02 0.10 -0.42 -0.10 -0.12 0.05 0.01 0.65 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.04 0.00 0.00 0.00 -0.01 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1569.1514 1775.7305 3045.2279 Red. masses -- 1.1289 1.0423 1.0751 Frc consts -- 1.6377 1.9365 5.8742 IR Inten -- 52.5895 14.8709 12.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 2 1 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.15 0.29 0.14 3 1 -0.03 0.03 0.00 0.02 -0.01 0.01 0.04 -0.01 -0.21 4 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.18 0.00 0.03 5 6 -0.01 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.07 -0.02 0.05 0.88 0.20 0.41 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 -0.07 8 1 0.00 0.00 0.02 0.05 -0.01 0.01 -0.18 -0.26 0.82 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.03 -0.09 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 16 8 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 0.76 -0.62 -0.01 0.04 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3049.4046 3055.0024 3064.7348 Red. masses -- 1.0498 1.0368 1.0636 Frc consts -- 5.7518 5.7011 5.8861 IR Inten -- 17.1332 23.5747 11.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.31 0.60 0.28 -0.01 -0.01 -0.01 0.00 0.01 0.00 3 1 0.06 -0.02 -0.36 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.36 0.01 0.05 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.13 -0.40 0.00 -0.01 0.03 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.04 10 1 -0.01 -0.01 0.04 0.01 0.01 -0.03 -0.10 -0.18 0.45 11 1 0.01 -0.04 0.00 0.00 0.01 0.00 -0.13 0.85 -0.01 12 6 0.00 0.00 0.00 0.05 0.00 -0.02 0.00 0.01 0.00 13 1 0.00 -0.01 0.02 -0.14 -0.24 0.63 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.31 -0.23 -0.35 -0.04 -0.03 -0.05 15 1 0.00 0.02 0.00 -0.08 0.49 -0.01 0.01 -0.06 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 -- 3109.3020 3125.7585 3130.5171 Red. masses -- 1.0994 1.0942 1.1012 Frc consts -- 6.2621 6.2989 6.3586 IR Inten -- 1.3527 7.1564 29.2762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 -0.06 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.23 0.47 0.21 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.12 0.01 0.60 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.53 -0.03 -0.10 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.10 0.00 -0.01 0.02 -0.01 -0.01 0.05 9 6 0.01 0.05 -0.06 0.00 0.00 0.00 0.00 0.03 -0.03 10 1 -0.16 -0.24 0.69 0.00 0.00 0.00 -0.09 -0.14 0.38 11 1 0.06 -0.41 -0.01 0.00 0.01 0.00 0.03 -0.18 0.00 12 6 0.01 -0.03 0.04 0.00 0.00 0.00 -0.02 0.01 -0.08 13 1 0.07 0.12 -0.31 0.00 0.00 0.00 -0.14 -0.21 0.55 14 1 -0.13 -0.10 -0.13 0.00 0.00 0.00 0.38 0.28 0.40 15 1 -0.05 0.31 0.00 0.00 0.00 0.00 0.03 -0.16 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 -- 3141.1218 3157.7928 3581.0838 Red. masses -- 1.1031 1.1033 1.0696 Frc consts -- 6.4125 6.4818 8.0815 IR Inten -- 17.7152 5.5765 55.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.06 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.11 -0.02 -0.66 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.73 -0.03 -0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 9 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.05 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.03 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 0.22 0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.77 -0.02 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 0.04 -0.03 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.46 0.60 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 967.117361443.169911553.42846 X 0.99879 0.00632 0.04871 Y 0.00311 0.98155 -0.19119 Z -0.04902 0.19111 0.98034 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08956 0.06002 0.05576 Rotational constants (GHZ): 1.86610 1.25054 1.16178 1 imaginary frequencies ignored. Zero-point vibrational energy 422779.7 (Joules/Mol) 101.04676 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.66 162.96 221.41 245.10 252.89 (Kelvin) 300.73 364.58 416.87 418.65 453.16 657.56 678.86 724.50 846.59 870.19 994.67 1107.08 1201.29 1333.33 1384.28 1396.95 1474.28 1500.06 1538.78 1553.79 1635.19 1690.11 1711.93 1825.15 1836.52 1889.52 1938.27 1963.47 2043.24 2047.92 2051.98 2134.32 2143.75 2154.29 2167.28 2176.79 2257.66 2554.88 4381.40 4387.41 4395.46 4409.46 4473.59 4497.26 4504.11 4519.37 4543.35 5152.37 Zero-point correction= 0.161028 (Hartree/Particle) Thermal correction to Energy= 0.171223 Thermal correction to Enthalpy= 0.172167 Thermal correction to Gibbs Free Energy= 0.125319 Sum of electronic and zero-point Energies= -497.651753 Sum of electronic and thermal Energies= -497.641558 Sum of electronic and thermal Enthalpies= -497.640614 Sum of electronic and thermal Free Energies= -497.687462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.444 36.985 98.600 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.163 Vibrational 105.666 31.023 27.446 Vibration 1 0.600 1.964 3.933 Vibration 2 0.607 1.938 3.212 Vibration 3 0.619 1.898 2.624 Vibration 4 0.625 1.879 2.432 Vibration 5 0.628 1.872 2.373 Vibration 6 0.642 1.827 2.052 Vibration 7 0.665 1.757 1.707 Vibration 8 0.686 1.693 1.475 Vibration 9 0.687 1.691 1.468 Vibration 10 0.702 1.645 1.336 Vibration 11 0.815 1.345 0.775 Vibration 12 0.829 1.313 0.732 Vibration 13 0.859 1.242 0.649 Vibration 14 0.946 1.056 0.470 Vibration 15 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.227756D-57 -57.642531 -132.726832 Total V=0 0.266178D+17 16.425173 37.820358 Vib (Bot) 0.350168D-71 -71.455724 -164.532885 Vib (Bot) 1 0.263089D+01 0.420102 0.967322 Vib (Bot) 2 0.180700D+01 0.256959 0.591670 Vib (Bot) 3 0.131612D+01 0.119296 0.274690 Vib (Bot) 4 0.118287D+01 0.072938 0.167946 Vib (Bot) 5 0.114436D+01 0.058564 0.134849 Vib (Bot) 6 0.950603D+00 -0.022001 -0.050659 Vib (Bot) 7 0.768970D+00 -0.114090 -0.262703 Vib (Bot) 8 0.660113D+00 -0.180382 -0.415345 Vib (Bot) 9 0.656868D+00 -0.182522 -0.420272 Vib (Bot) 10 0.598626D+00 -0.222844 -0.513118 Vib (Bot) 11 0.373074D+00 -0.428205 -0.985977 Vib (Bot) 12 0.356938D+00 -0.447407 -1.030193 Vib (Bot) 13 0.325354D+00 -0.487644 -1.122843 Vib (Bot) 14 0.256786D+00 -0.590428 -1.359511 Vib (Bot) 15 0.245662D+00 -0.609661 -1.403797 Vib (V=0) 0.409241D+03 2.611980 6.014305 Vib (V=0) 1 0.317798D+01 0.502151 1.156246 Vib (V=0) 2 0.237490D+01 0.375646 0.864956 Vib (V=0) 3 0.190790D+01 0.280555 0.646003 Vib (V=0) 4 0.178421D+01 0.251445 0.578974 Vib (V=0) 5 0.174883D+01 0.242747 0.558945 Vib (V=0) 6 0.157408D+01 0.197027 0.453670 Vib (V=0) 7 0.141723D+01 0.151441 0.348706 Vib (V=0) 8 0.132810D+01 0.123231 0.283749 Vib (V=0) 9 0.132552D+01 0.122385 0.281801 Vib (V=0) 10 0.127997D+01 0.107200 0.246837 Vib (V=0) 11 0.112385D+01 0.050707 0.116757 Vib (V=0) 12 0.111433D+01 0.047015 0.108256 Vib (V=0) 13 0.109654D+01 0.040023 0.092156 Vib (V=0) 14 0.106208D+01 0.026159 0.060234 Vib (V=0) 15 0.105709D+01 0.024112 0.055520 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.527097D+06 5.721890 13.175139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010719 -0.000013918 0.000016233 2 1 0.000000170 0.000009225 0.000004559 3 1 0.000009703 -0.000018384 0.000000590 4 1 0.000001438 -0.000006679 0.000006925 5 6 -0.000000931 0.000007141 -0.000017040 6 1 -0.000017060 -0.000004397 -0.000012013 7 6 -0.000004182 0.000015702 -0.000012393 8 1 -0.000000819 0.000001553 -0.000001505 9 6 0.000006869 0.000002800 0.000007577 10 1 0.000006688 0.000008042 -0.000002634 11 1 0.000001350 0.000001759 -0.000005285 12 6 -0.000000741 -0.000001473 0.000000876 13 1 -0.000000007 0.000004131 -0.000000493 14 1 -0.000000002 0.000002761 0.000000834 15 1 0.000000729 0.000003158 -0.000001420 16 8 -0.000010282 -0.000050254 0.000010822 17 8 0.000025592 0.000025368 -0.000040614 18 1 -0.000036234 0.000007283 0.000038053 19 8 -0.000021901 -0.000010565 -0.000025410 20 8 0.000028902 0.000016747 0.000032338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050254 RMS 0.000015619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060846 RMS 0.000013051 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 --- -0.08052 0.00133 0.00208 0.00252 0.00460 Eigenvalues --- 0.00703 0.01592 0.02826 0.03159 0.03383 Eigenvalues --- 0.03720 0.03845 0.04373 0.04434 0.04555 Eigenvalues --- 0.04578 0.05319 0.06338 0.06708 0.07423 Eigenvalues --- 0.07443 0.10407 0.10499 0.12281 0.12397 Eigenvalues --- 0.12579 0.13937 0.14112 0.14562 0.15679 Eigenvalues --- 0.16341 0.18434 0.20554 0.20558 0.22905 Eigenvalues --- 0.25502 0.27793 0.28798 0.30034 0.31061 Eigenvalues --- 0.31886 0.33442 0.33513 0.33726 0.33835 Eigenvalues --- 0.34027 0.34242 0.34509 0.34669 0.34906 Eigenvalues --- 0.35079 0.38588 0.45958 0.58812 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.76113 0.55711 0.14305 -0.11212 0.10889 A13 A35 D20 D5 R6 1 0.09155 0.07147 -0.06621 -0.06038 -0.05950 Angle between quadratic step and forces= 76.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034848 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00001 0.00000 0.00003 0.00003 2.06475 R2 2.05676 0.00000 0.00000 0.00001 0.00001 2.05676 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05569 R4 2.83254 -0.00004 0.00000 -0.00010 -0.00010 2.83244 R5 2.48393 0.00000 0.00000 0.00000 0.00000 2.48394 R6 2.93207 0.00001 0.00000 -0.00005 -0.00005 2.93202 R7 2.57411 0.00002 0.00000 0.00002 0.00002 2.57413 R8 2.44694 -0.00001 0.00000 0.00007 0.00007 2.44701 R9 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R10 2.86030 0.00001 0.00000 0.00003 0.00003 2.86033 R11 2.68683 0.00000 0.00000 0.00001 0.00001 2.68684 R12 2.06045 -0.00001 0.00000 -0.00002 -0.00002 2.06042 R13 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R14 2.88079 0.00000 0.00000 0.00001 0.00001 2.88080 R15 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R17 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05773 R18 2.68770 -0.00003 0.00000 -0.00017 -0.00017 2.68753 R19 1.84381 -0.00005 0.00000 -0.00012 -0.00012 1.84369 R20 2.64253 -0.00003 0.00000 -0.00010 -0.00010 2.64243 A1 1.89195 0.00001 0.00000 0.00006 0.00006 1.89201 A2 1.89029 0.00000 0.00000 0.00001 0.00001 1.89030 A3 1.93737 0.00001 0.00000 0.00004 0.00004 1.93741 A4 1.90197 0.00002 0.00000 0.00008 0.00008 1.90204 A5 1.91254 -0.00003 0.00000 -0.00018 -0.00018 1.91235 A6 1.92894 -0.00001 0.00000 0.00000 0.00000 1.92894 A7 2.00950 0.00000 0.00000 0.00000 0.00000 2.00950 A8 2.04840 -0.00003 0.00000 -0.00014 -0.00014 2.04827 A9 1.89686 -0.00001 0.00000 -0.00006 -0.00006 1.89679 A10 1.51583 0.00001 0.00000 0.00008 0.00008 1.51591 A11 1.93255 0.00000 0.00000 -0.00009 -0.00009 1.93247 A12 2.03619 0.00003 0.00000 0.00023 0.00023 2.03642 A13 2.33074 -0.00002 0.00000 -0.00018 -0.00018 2.33056 A14 1.85710 0.00000 0.00000 -0.00007 -0.00007 1.85704 A15 2.03297 0.00002 0.00000 0.00013 0.00013 2.03309 A16 1.79456 -0.00001 0.00000 -0.00004 -0.00004 1.79453 A17 1.94218 -0.00001 0.00000 -0.00006 -0.00006 1.94212 A18 1.89948 0.00000 0.00000 -0.00002 -0.00002 1.89945 A19 1.92844 0.00000 0.00000 0.00005 0.00005 1.92849 A20 1.91145 0.00001 0.00000 0.00007 0.00007 1.91152 A21 1.86895 0.00000 0.00000 -0.00004 -0.00004 1.86891 A22 1.96614 0.00000 0.00000 -0.00002 -0.00002 1.96612 A23 1.85964 0.00000 0.00000 0.00005 0.00005 1.85968 A24 1.93223 0.00000 0.00000 -0.00001 -0.00001 1.93222 A25 1.92139 0.00000 0.00000 -0.00005 -0.00005 1.92134 A26 1.93847 0.00000 0.00000 0.00000 0.00000 1.93847 A27 1.92975 0.00000 0.00000 -0.00002 -0.00002 1.92973 A28 1.93856 0.00000 0.00000 0.00001 0.00001 1.93857 A29 1.88453 0.00000 0.00000 0.00000 0.00000 1.88453 A30 1.88324 0.00000 0.00000 0.00000 0.00000 1.88325 A31 1.88731 0.00000 0.00000 0.00000 0.00000 1.88731 A32 1.99356 0.00006 0.00000 0.00019 0.00019 1.99375 A33 1.83491 0.00003 0.00000 0.00012 0.00012 1.83504 A34 1.81746 0.00001 0.00000 0.00002 0.00002 1.81748 A35 1.61844 0.00002 0.00000 0.00013 0.00013 1.61857 D1 -2.86912 0.00000 0.00000 0.00026 0.00026 -2.86886 D2 -1.12292 0.00000 0.00000 0.00028 0.00028 -1.12264 D3 1.23515 0.00001 0.00000 0.00043 0.00043 1.23557 D4 -0.77998 0.00000 0.00000 0.00024 0.00024 -0.77974 D5 0.96622 0.00000 0.00000 0.00026 0.00026 0.96648 D6 -2.95890 0.00001 0.00000 0.00041 0.00041 -2.95849 D7 1.31628 0.00000 0.00000 0.00022 0.00022 1.31650 D8 3.06249 -0.00001 0.00000 0.00024 0.00024 3.06273 D9 -0.86263 0.00000 0.00000 0.00039 0.00039 -0.86225 D10 2.30294 -0.00001 0.00000 0.00023 0.00023 2.30318 D11 0.22843 0.00002 0.00000 0.00035 0.00035 0.22878 D12 -1.82006 -0.00002 0.00000 0.00008 0.00008 -1.81998 D13 -0.61373 -0.00001 0.00000 -0.00023 -0.00023 -0.61396 D14 1.56273 -0.00001 0.00000 -0.00027 -0.00027 1.56245 D15 -2.60928 0.00000 0.00000 -0.00016 -0.00016 -2.60944 D16 1.42442 0.00000 0.00000 -0.00021 -0.00021 1.42421 D17 -2.68230 -0.00001 0.00000 -0.00026 -0.00026 -2.68256 D18 -0.57112 0.00000 0.00000 -0.00014 -0.00014 -0.57127 D19 -2.91003 0.00000 0.00000 -0.00023 -0.00023 -2.91026 D20 -0.73357 0.00000 0.00000 -0.00028 -0.00028 -0.73385 D21 1.37761 0.00000 0.00000 -0.00017 -0.00017 1.37744 D22 3.02409 0.00000 0.00000 0.00095 0.00095 3.02504 D23 0.80055 0.00000 0.00000 0.00106 0.00106 0.80161 D24 -0.89486 -0.00002 0.00000 0.00090 0.00090 -0.89396 D25 0.23286 -0.00002 0.00000 -0.00036 -0.00036 0.23250 D26 1.02351 0.00000 0.00000 -0.00058 -0.00058 1.02293 D27 -0.98634 0.00000 0.00000 -0.00065 -0.00065 -0.98699 D28 -3.10116 0.00000 0.00000 -0.00055 -0.00055 -3.10172 D29 -3.12720 0.00000 0.00000 -0.00062 -0.00062 -3.12782 D30 1.14613 0.00000 0.00000 -0.00069 -0.00069 1.14544 D31 -0.96869 0.00000 0.00000 -0.00060 -0.00060 -0.96928 D32 -1.01498 0.00000 0.00000 -0.00066 -0.00066 -1.01563 D33 -3.02483 0.00000 0.00000 -0.00073 -0.00073 -3.02556 D34 1.14353 0.00000 0.00000 -0.00063 -0.00063 1.14290 D35 0.81302 0.00000 0.00000 -0.00002 -0.00002 0.81300 D36 -1.15150 0.00000 0.00000 0.00008 0.00008 -1.15142 D37 2.99426 0.00001 0.00000 0.00014 0.00014 2.99440 D38 1.01516 0.00000 0.00000 0.00027 0.00027 1.01543 D39 3.10696 0.00000 0.00000 0.00025 0.00025 3.10722 D40 -1.08087 0.00000 0.00000 0.00025 0.00025 -1.08062 D41 -3.12108 0.00000 0.00000 0.00034 0.00034 -3.12074 D42 -1.02928 0.00000 0.00000 0.00032 0.00032 -1.02896 D43 1.06607 0.00000 0.00000 0.00032 0.00032 1.06639 D44 -1.06949 0.00000 0.00000 0.00036 0.00036 -1.06912 D45 1.02232 0.00000 0.00000 0.00035 0.00035 1.02267 D46 3.11767 0.00000 0.00000 0.00035 0.00035 3.11802 D47 0.18003 -0.00001 0.00000 -0.00190 -0.00190 0.17813 D48 -0.60734 0.00000 0.00000 0.00013 0.00013 -0.60720 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-5.442141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4989 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3144 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5516 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3622 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2949 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5136 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4218 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5244 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4223 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9757 -DE/DX = -0.0001 ! ! R20 R(19,20) 1.3984 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3057 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0029 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9746 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5802 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5203 -DE/DX = 0.0 ! ! A7 A(1,5,6) 115.1358 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.3649 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.6818 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.8505 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.727 -DE/DX = 0.0 ! ! A12 A(7,5,16) 116.6649 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5413 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.4042 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.4804 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.821 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.279 -DE/DX = 0.0 ! ! A18 A(8,7,19) 108.832 -DE/DX = 0.0 ! ! A19 A(9,7,19) 110.4912 -DE/DX = 0.0 ! ! A20 A(7,9,10) 109.518 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0827 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6516 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.5492 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.7087 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0659 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5663 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.0716 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9757 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9018 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1347 -DE/DX = 0.0 ! ! A32 A(5,16,17) 114.2225 -DE/DX = 0.0001 ! ! A33 A(16,17,18) 105.1328 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.1328 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.7298 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -164.3884 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -64.3384 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 70.7688 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -44.6896 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 55.3604 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -169.5324 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 75.4175 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 175.4676 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -49.4253 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 131.949 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 13.088 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -104.2818 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -35.1642 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 89.5376 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -149.5007 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 81.6135 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -153.6847 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -32.723 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -166.7324 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -42.0306 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 78.9311 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 173.2678 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 45.8683 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -51.2716 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 13.3419 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 58.6428 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -56.5133 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -177.6836 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -179.1752 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 65.6686 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -55.5016 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -58.1539 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -173.31 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 65.5197 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 46.5828 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -65.976 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.5587 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.1644 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.0158 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.9294 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.8247 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.9733 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.0815 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.277 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.5744 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.6292 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 10.3149 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 3 days 0 hours 9 minutes 18.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:59:56 2017.