Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9428361/Gau-93031.inp" -scrdir="/scratch/9428361/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 93036. 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 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=42-mha-16ooh-ts03-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) 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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.41135 -0.90482 -0.71563 1 2.54715 -1.88579 -0.24406 1 2.18789 -1.04706 -1.77723 1 3.343 -0.33816 -0.62462 6 1.25365 -0.15699 -0.00777 6 -0.05876 -0.97202 -0.20157 1 0.07311 -1.93501 0.31112 1 -0.17365 -1.18687 -1.27185 6 -1.37627 -0.36556 0.30204 1 -1.31978 -0.10631 1.36591 6 -2.57024 -1.27876 0.04344 1 -2.44443 -2.22306 0.58458 1 -3.49574 -0.80382 0.38413 1 -2.66752 -1.50384 -1.02458 6 1.60606 0.06385 1.47575 1 0.83852 0.6621 1.97597 1 1.70365 -0.89226 2.00431 1 2.55606 0.60256 1.55269 8 1.19276 1.07629 -0.68652 8 -1.68013 0.85965 -0.41495 8 -0.86486 1.89066 0.07999 1 0.07495 1.73046 -0.44215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5494 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.557 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5407 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.409 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5353 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0965 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5252 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4517 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0958 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4045 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0358 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7824 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.1328 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7778 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6961 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3791 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.6815 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 109.7659 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.5723 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.8101 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.21 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.3803 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4277 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.1826 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.4071 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2138 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.2227 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.8983 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.5585 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.3116 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 110.5471 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.2672 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 106.8841 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 104.9343 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0234 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4458 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.9598 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5012 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3337 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5067 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9847 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0638 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6742 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5852 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.9102 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5329 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 108.9046 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 102.9686 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.3552 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.4496 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.3176 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.6519 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.5433 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -60.6753 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.1442 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.051 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 59.817 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 64.056 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -51.3851 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -174.4374 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -57.9141 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -173.3552 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 63.5924 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.443 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.002 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -61.0504 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.365 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -63.7363 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 56.226 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -63.2781 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 57.6206 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.583 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 61.817 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.2843 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.322 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -55.5495 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -179.9328 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 63.2396 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 66.0612 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -58.3222 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -175.1497 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -178.7438 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 56.8729 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -59.9546 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 62.0823 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -178.1616 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -57.7927 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -63.0127 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 56.7435 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 177.1124 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -177.779 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) -58.0229 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) 62.3461 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -76.5344 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 45.0569 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 162.1614 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 81.2134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. 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 2.411348 -0.904822 -0.715626 2 1 0 2.547149 -1.885794 -0.244059 3 1 0 2.187885 -1.047056 -1.777230 4 1 0 3.342997 -0.338159 -0.624622 5 6 0 1.253645 -0.156992 -0.007773 6 6 0 -0.058761 -0.972015 -0.201567 7 1 0 0.073105 -1.935005 0.311117 8 1 0 -0.173650 -1.186866 -1.271852 9 6 0 -1.376269 -0.365563 0.302041 10 1 0 -1.319782 -0.106312 1.365907 11 6 0 -2.570242 -1.278757 0.043443 12 1 0 -2.444432 -2.223061 0.584580 13 1 0 -3.495737 -0.803824 0.384134 14 1 0 -2.667518 -1.503835 -1.024581 15 6 0 1.606055 0.063853 1.475753 16 1 0 0.838523 0.662101 1.975974 17 1 0 1.703646 -0.892263 2.004313 18 1 0 2.556059 0.602558 1.552690 19 8 0 1.192760 1.076288 -0.686516 20 8 0 -1.680133 0.859651 -0.414950 21 8 0 -0.864859 1.890663 0.079985 22 1 0 0.074949 1.730460 -0.442147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096870 0.000000 3 H 1.094152 1.784143 0.000000 4 H 1.094239 1.781397 1.779136 0.000000 5 C 1.549381 2.172036 2.189976 2.186027 0.000000 6 C 2.523928 2.761805 2.745134 3.486073 1.556993 7 H 2.753699 2.536047 3.101925 3.757355 2.157938 8 H 2.659164 2.991255 2.419050 3.675053 2.166958 9 C 3.958849 4.242940 4.182224 4.809462 2.656301 10 H 4.346462 4.551011 4.802920 5.075181 2.917549 11 C 5.052945 5.161283 5.099834 6.024735 3.985360 12 H 5.196815 5.071121 5.330994 6.205591 4.277300 13 H 6.009436 6.171042 6.085574 6.928399 4.809222 14 H 5.123392 5.286573 4.934579 6.135557 4.268888 15 C 2.527641 2.764875 3.486337 2.755024 1.540719 16 H 3.489088 3.786782 4.339186 3.746466 2.185976 17 H 2.810528 2.598803 3.815562 3.147348 2.188976 18 H 2.727342 3.069248 3.734320 2.498981 2.169849 19 O 2.326070 3.286954 2.586217 2.574492 1.409035 20 O 4.465869 5.043470 4.522488 5.168225 3.131519 21 O 4.379642 5.099846 4.625871 4.813540 2.947652 22 H 3.532458 4.385009 3.736514 3.872030 2.267263 6 7 8 9 10 6 C 0.000000 7 H 1.098901 0.000000 8 H 1.097666 1.768160 0.000000 9 C 1.535328 2.136332 2.144288 0.000000 10 H 2.190112 2.529196 3.072294 1.096455 0.000000 11 C 2.541979 2.736712 2.735342 1.525243 2.164992 12 H 2.806166 2.548676 3.110706 2.161273 2.521098 13 H 3.490578 3.744534 3.731658 2.165862 2.487002 14 H 2.786718 3.079125 2.526062 2.173226 3.079593 15 C 2.580317 2.775202 3.504423 3.233613 2.932839 16 H 2.866555 3.178455 3.871892 2.960312 2.370848 17 H 2.824597 2.571554 3.787385 3.558233 3.188479 18 H 3.520509 3.761089 4.316409 4.238465 3.944557 19 O 2.448883 3.364043 2.707685 3.107425 3.453093 20 O 2.455480 3.378035 2.681791 1.451743 2.057763 21 O 2.987305 3.945749 3.431679 2.324092 2.418359 22 H 2.716455 3.742064 3.043190 2.655779 2.930540 11 12 13 14 15 11 C 0.000000 12 H 1.095613 0.000000 13 H 1.094611 1.777542 0.000000 14 H 1.095809 1.776641 1.777763 0.000000 15 C 4.614712 4.736096 5.288930 5.193529 0.000000 16 H 4.372789 4.586712 4.844450 5.097738 1.094179 17 H 4.718104 4.581835 5.446686 5.353064 1.096840 18 H 5.665345 5.824626 6.321999 6.193947 1.094820 19 O 4.498807 5.072529 5.163634 4.655434 2.423065 20 O 2.361188 3.329614 2.588842 2.632992 3.873898 21 O 3.599290 4.435357 3.778133 3.999033 3.375029 22 H 4.035867 4.799143 4.455910 4.280306 2.966514 16 17 18 19 20 16 H 0.000000 17 H 1.779126 0.000000 18 H 1.769928 1.779062 0.000000 19 O 2.717699 3.372945 2.664028 0.000000 20 O 3.478386 4.513535 4.677930 2.893820 0.000000 21 O 2.829426 4.247933 3.940908 2.341907 1.404499 22 H 2.751680 3.939098 3.377491 1.318013 1.959429 21 22 21 O 0.000000 22 H 1.086980 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411348 -0.904822 -0.715626 2 1 0 2.547149 -1.885794 -0.244059 3 1 0 2.187885 -1.047056 -1.777230 4 1 0 3.342997 -0.338159 -0.624622 5 6 0 1.253645 -0.156992 -0.007773 6 6 0 -0.058761 -0.972015 -0.201567 7 1 0 0.073105 -1.935005 0.311117 8 1 0 -0.173650 -1.186866 -1.271852 9 6 0 -1.376269 -0.365563 0.302041 10 1 0 -1.319782 -0.106312 1.365907 11 6 0 -2.570242 -1.278757 0.043443 12 1 0 -2.444432 -2.223061 0.584580 13 1 0 -3.495737 -0.803824 0.384134 14 1 0 -2.667518 -1.503835 -1.024581 15 6 0 1.606055 0.063853 1.475753 16 1 0 0.838523 0.662101 1.975974 17 1 0 1.703646 -0.892263 2.004313 18 1 0 2.556059 0.602558 1.552690 19 8 0 1.192760 1.076288 -0.686516 20 8 0 -1.680133 0.859651 -0.414950 21 8 0 -0.864859 1.890663 0.079985 22 1 0 0.074949 1.730460 -0.442147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3425335 1.1884940 0.9834549 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8034699704 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7887870102 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.005494746 A.U. after 24 cycles NFock= 24 Conv=0.97D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11733107D+03 **** Warning!!: The largest beta MO coefficient is 0.12105219D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-01 9.47D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.75D-03 2.94D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.79D-04 2.66D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.80D-06 2.84D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.46D-08 2.34D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.76D-10 2.63D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.99D-12 1.94D-07. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-13 2.20D-08. 21 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.10D-14 1.65D-08. 9 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-14 5.47D-09. 9 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-14 6.66D-09. 8 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.58D-14 6.18D-09. 8 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.67D-14 6.59D-09. 8 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 2.14D-14 6.45D-09. 6 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-14 4.17D-09. 6 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.18D-14 7.02D-09. 6 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 3.54D-14 7.99D-09. 5 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-14 4.63D-09. 5 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 2.25D-14 8.43D-09. 1 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 6.69D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 583 with 69 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32349 -19.31735 -19.29425 -10.36609 -10.35467 Alpha occ. eigenvalues -- -10.30114 -10.29634 -10.29107 -10.28438 -1.24298 Alpha occ. eigenvalues -- -1.13637 -1.00663 -0.89851 -0.86466 -0.80224 Alpha occ. eigenvalues -- -0.79918 -0.70816 -0.66425 -0.63662 -0.59373 Alpha occ. eigenvalues -- -0.57368 -0.56596 -0.53468 -0.53186 -0.51233 Alpha occ. eigenvalues -- -0.50013 -0.49121 -0.48090 -0.46858 -0.46778 Alpha occ. eigenvalues -- -0.46251 -0.45648 -0.43585 -0.39772 -0.37846 Alpha occ. eigenvalues -- -0.37591 -0.35925 Alpha virt. eigenvalues -- 0.02607 0.03337 0.03576 0.04281 0.05139 Alpha virt. eigenvalues -- 0.05320 0.05749 0.06088 0.06512 0.07456 Alpha virt. eigenvalues -- 0.07681 0.08031 0.09546 0.10519 0.10785 Alpha virt. eigenvalues -- 0.10874 0.11049 0.11745 0.11849 0.12444 Alpha virt. eigenvalues -- 0.12568 0.13348 0.13765 0.13948 0.14123 Alpha virt. eigenvalues -- 0.14305 0.15003 0.15162 0.15831 0.16512 Alpha virt. eigenvalues -- 0.16918 0.17282 0.18100 0.18311 0.19097 Alpha virt. eigenvalues -- 0.19488 0.19920 0.20716 0.21546 0.21804 Alpha virt. eigenvalues -- 0.22530 0.22828 0.23294 0.23742 0.24010 Alpha virt. eigenvalues -- 0.24477 0.24827 0.25265 0.25898 0.26367 Alpha virt. eigenvalues -- 0.27086 0.27145 0.27384 0.28338 0.28396 Alpha virt. eigenvalues -- 0.29315 0.29577 0.30075 0.30315 0.30980 Alpha virt. eigenvalues -- 0.31739 0.31963 0.32293 0.33207 0.33652 Alpha virt. eigenvalues -- 0.34042 0.34419 0.35362 0.35421 0.35579 Alpha virt. eigenvalues -- 0.35943 0.36979 0.37203 0.37528 0.38316 Alpha virt. eigenvalues -- 0.38828 0.38897 0.39244 0.39471 0.40161 Alpha virt. eigenvalues -- 0.40482 0.40745 0.41504 0.41683 0.42278 Alpha virt. eigenvalues -- 0.42444 0.42831 0.43039 0.43120 0.43467 Alpha virt. eigenvalues -- 0.44407 0.45006 0.45216 0.45468 0.46063 Alpha virt. eigenvalues -- 0.46553 0.47090 0.47122 0.47722 0.48010 Alpha virt. eigenvalues -- 0.48532 0.49089 0.49493 0.50250 0.50881 Alpha virt. eigenvalues -- 0.51470 0.51785 0.52029 0.52749 0.53348 Alpha virt. eigenvalues -- 0.53990 0.54630 0.54957 0.55914 0.56194 Alpha virt. eigenvalues -- 0.56636 0.57295 0.57845 0.59061 0.59145 Alpha virt. eigenvalues -- 0.59413 0.59766 0.60076 0.60994 0.61051 Alpha virt. eigenvalues -- 0.62329 0.62492 0.63013 0.63710 0.64442 Alpha virt. eigenvalues -- 0.65130 0.65351 0.66564 0.66926 0.67757 Alpha virt. eigenvalues -- 0.68771 0.69373 0.69781 0.71204 0.71405 Alpha virt. eigenvalues -- 0.72248 0.72545 0.73449 0.74121 0.74479 Alpha virt. eigenvalues -- 0.75080 0.75561 0.76737 0.77490 0.78154 Alpha virt. eigenvalues -- 0.79039 0.79178 0.79729 0.80534 0.80888 Alpha virt. eigenvalues -- 0.81553 0.81862 0.82253 0.83460 0.83604 Alpha virt. eigenvalues -- 0.84149 0.84880 0.85340 0.85428 0.86687 Alpha virt. eigenvalues -- 0.86802 0.87673 0.88649 0.89220 0.90126 Alpha virt. eigenvalues -- 0.90524 0.91117 0.91449 0.92013 0.92853 Alpha virt. eigenvalues -- 0.93707 0.93862 0.94407 0.94927 0.95352 Alpha virt. eigenvalues -- 0.96282 0.96831 0.97229 0.97593 0.97900 Alpha virt. eigenvalues -- 0.98814 0.99073 1.00365 1.00862 1.02078 Alpha virt. eigenvalues -- 1.02514 1.03238 1.03674 1.04320 1.05040 Alpha virt. eigenvalues -- 1.05387 1.06388 1.06684 1.07016 1.07839 Alpha virt. eigenvalues -- 1.08864 1.09269 1.09592 1.10071 1.11067 Alpha virt. eigenvalues -- 1.11407 1.11993 1.12585 1.13059 1.14553 Alpha virt. eigenvalues -- 1.15728 1.15966 1.16133 1.17370 1.17859 Alpha virt. eigenvalues -- 1.18372 1.18661 1.18961 1.19772 1.20601 Alpha virt. eigenvalues -- 1.21008 1.21363 1.22311 1.23621 1.23799 Alpha virt. eigenvalues -- 1.25227 1.25939 1.27224 1.27655 1.28339 Alpha virt. eigenvalues -- 1.28666 1.29344 1.29892 1.30805 1.32456 Alpha virt. eigenvalues -- 1.33460 1.33762 1.34278 1.34631 1.34870 Alpha virt. eigenvalues -- 1.35808 1.37180 1.37362 1.37851 1.38343 Alpha virt. eigenvalues -- 1.39321 1.40066 1.41069 1.41520 1.41955 Alpha virt. eigenvalues -- 1.43528 1.43988 1.45000 1.45304 1.46147 Alpha virt. eigenvalues -- 1.46345 1.47785 1.48470 1.49067 1.50327 Alpha virt. eigenvalues -- 1.50596 1.51364 1.51966 1.52667 1.53476 Alpha virt. eigenvalues -- 1.54566 1.55257 1.55776 1.56448 1.56931 Alpha virt. eigenvalues -- 1.57443 1.57993 1.58615 1.58980 1.59429 Alpha virt. eigenvalues -- 1.59791 1.60351 1.61250 1.62108 1.62441 Alpha virt. eigenvalues -- 1.62641 1.63669 1.63880 1.64711 1.65252 Alpha virt. eigenvalues -- 1.66162 1.67554 1.67893 1.68170 1.69241 Alpha virt. eigenvalues -- 1.69730 1.70327 1.71997 1.72692 1.73468 Alpha virt. eigenvalues -- 1.74238 1.74727 1.75028 1.75403 1.76514 Alpha virt. eigenvalues -- 1.77086 1.78059 1.78470 1.79060 1.80097 Alpha virt. eigenvalues -- 1.80268 1.81327 1.82141 1.82989 1.83676 Alpha virt. eigenvalues -- 1.84838 1.85516 1.86145 1.87117 1.88104 Alpha virt. eigenvalues -- 1.88613 1.89363 1.90528 1.91418 1.92813 Alpha virt. eigenvalues -- 1.93322 1.94236 1.94548 1.95779 1.97912 Alpha virt. eigenvalues -- 1.98180 1.98656 2.00283 2.01133 2.02233 Alpha virt. eigenvalues -- 2.03440 2.04053 2.04294 2.05661 2.06068 Alpha virt. eigenvalues -- 2.07360 2.08338 2.08882 2.09925 2.10655 Alpha virt. eigenvalues -- 2.11051 2.11828 2.13600 2.14904 2.15748 Alpha virt. eigenvalues -- 2.16317 2.16790 2.18112 2.19014 2.19395 Alpha virt. eigenvalues -- 2.22109 2.22508 2.23535 2.23677 2.24377 Alpha virt. eigenvalues -- 2.25155 2.28346 2.28401 2.29715 2.32448 Alpha virt. eigenvalues -- 2.32737 2.33708 2.35430 2.36010 2.37928 Alpha virt. eigenvalues -- 2.39471 2.39905 2.40207 2.41424 2.43834 Alpha virt. eigenvalues -- 2.44751 2.46192 2.47938 2.48978 2.50667 Alpha virt. eigenvalues -- 2.53288 2.54421 2.55147 2.56520 2.56915 Alpha virt. eigenvalues -- 2.59405 2.60981 2.63717 2.63988 2.66163 Alpha virt. eigenvalues -- 2.67549 2.70410 2.71753 2.71872 2.75150 Alpha virt. eigenvalues -- 2.75310 2.77848 2.79597 2.82203 2.83996 Alpha virt. eigenvalues -- 2.85912 2.87326 2.91406 2.93574 2.94920 Alpha virt. eigenvalues -- 2.96361 2.97202 2.98328 3.00905 3.02076 Alpha virt. eigenvalues -- 3.04326 3.06101 3.08371 3.09318 3.12436 Alpha virt. eigenvalues -- 3.15983 3.17918 3.18435 3.21234 3.22782 Alpha virt. eigenvalues -- 3.23154 3.25023 3.26606 3.28267 3.28747 Alpha virt. eigenvalues -- 3.31542 3.32145 3.34050 3.34972 3.35043 Alpha virt. eigenvalues -- 3.36850 3.38045 3.39030 3.41320 3.42424 Alpha virt. eigenvalues -- 3.42887 3.44416 3.44910 3.46398 3.47401 Alpha virt. eigenvalues -- 3.47828 3.49335 3.50633 3.52012 3.53282 Alpha virt. eigenvalues -- 3.53644 3.55568 3.56694 3.57122 3.57282 Alpha virt. eigenvalues -- 3.57953 3.58659 3.60271 3.63019 3.63211 Alpha virt. eigenvalues -- 3.63890 3.64572 3.65857 3.67371 3.67721 Alpha virt. eigenvalues -- 3.68856 3.70797 3.71494 3.72026 3.73284 Alpha virt. eigenvalues -- 3.73714 3.76050 3.76858 3.77662 3.78649 Alpha virt. eigenvalues -- 3.79008 3.80087 3.81714 3.83093 3.84768 Alpha virt. eigenvalues -- 3.86270 3.86822 3.87735 3.89079 3.89910 Alpha virt. eigenvalues -- 3.90840 3.93320 3.94095 3.95234 3.95960 Alpha virt. eigenvalues -- 3.97734 3.98344 4.00696 4.00836 4.01967 Alpha virt. eigenvalues -- 4.02575 4.03632 4.04467 4.05844 4.06972 Alpha virt. eigenvalues -- 4.08098 4.09560 4.10845 4.11255 4.12329 Alpha virt. eigenvalues -- 4.13822 4.14985 4.16017 4.16735 4.18008 Alpha virt. eigenvalues -- 4.19016 4.19489 4.21904 4.22186 4.23302 Alpha virt. eigenvalues -- 4.24954 4.27060 4.27308 4.28986 4.31843 Alpha virt. eigenvalues -- 4.33832 4.36032 4.36313 4.38050 4.39325 Alpha virt. eigenvalues -- 4.40029 4.41917 4.42422 4.43028 4.44916 Alpha virt. eigenvalues -- 4.47430 4.47806 4.49235 4.50056 4.52127 Alpha virt. eigenvalues -- 4.52621 4.54170 4.56785 4.57399 4.58702 Alpha virt. eigenvalues -- 4.59829 4.60538 4.61470 4.63464 4.64011 Alpha virt. eigenvalues -- 4.66267 4.67606 4.69406 4.70008 4.71850 Alpha virt. eigenvalues -- 4.72405 4.73445 4.76558 4.77292 4.78539 Alpha virt. eigenvalues -- 4.79567 4.80378 4.84827 4.86511 4.87907 Alpha virt. eigenvalues -- 4.88904 4.91090 4.93044 4.94214 4.95010 Alpha virt. eigenvalues -- 4.96474 4.98024 4.98373 4.99996 5.01225 Alpha virt. eigenvalues -- 5.02080 5.03031 5.04029 5.06363 5.07264 Alpha virt. eigenvalues -- 5.08723 5.10258 5.11964 5.12438 5.13519 Alpha virt. eigenvalues -- 5.15649 5.16567 5.18198 5.18501 5.19079 Alpha virt. eigenvalues -- 5.20888 5.23442 5.23723 5.25195 5.25882 Alpha virt. eigenvalues -- 5.27614 5.28334 5.30097 5.30273 5.33417 Alpha virt. eigenvalues -- 5.35042 5.35315 5.38249 5.39785 5.41939 Alpha virt. eigenvalues -- 5.44540 5.46020 5.49098 5.51521 5.53459 Alpha virt. eigenvalues -- 5.54697 5.55160 5.56951 5.59343 5.62933 Alpha virt. eigenvalues -- 5.63600 5.64453 5.70197 5.73793 5.77068 Alpha virt. eigenvalues -- 5.81513 5.82135 5.83713 5.85519 5.86123 Alpha virt. eigenvalues -- 5.88059 5.89926 5.92532 5.94073 5.96171 Alpha virt. eigenvalues -- 5.97590 6.00333 6.05023 6.05917 6.08350 Alpha virt. eigenvalues -- 6.09509 6.27489 6.32558 6.32581 6.37374 Alpha virt. eigenvalues -- 6.44398 6.46459 6.52261 6.54162 6.56101 Alpha virt. eigenvalues -- 6.58440 6.59655 6.61050 6.62492 6.64383 Alpha virt. eigenvalues -- 6.66158 6.68900 6.71019 6.73327 6.75794 Alpha virt. eigenvalues -- 6.77618 6.79165 6.83987 6.87066 6.95511 Alpha virt. eigenvalues -- 6.98263 6.99963 7.05273 7.05696 7.07272 Alpha virt. eigenvalues -- 7.11714 7.14616 7.16548 7.23928 7.25836 Alpha virt. eigenvalues -- 7.34951 7.40748 7.43146 7.46017 7.53565 Alpha virt. eigenvalues -- 7.65800 7.75646 7.81774 7.92549 8.10800 Alpha virt. eigenvalues -- 8.41166 8.52507 14.86006 15.09997 15.96731 Alpha virt. eigenvalues -- 17.19681 17.42648 17.50190 17.85943 18.13274 Alpha virt. eigenvalues -- 19.25666 Beta occ. eigenvalues -- -19.32156 -19.31014 -19.27913 -10.36640 -10.35472 Beta occ. eigenvalues -- -10.30077 -10.29524 -10.29108 -10.28424 -1.23191 Beta occ. eigenvalues -- -1.09796 -0.99460 -0.88842 -0.86092 -0.79965 Beta occ. eigenvalues -- -0.79807 -0.70454 -0.65487 -0.62163 -0.58242 Beta occ. eigenvalues -- -0.56385 -0.56115 -0.52792 -0.52176 -0.50589 Beta occ. eigenvalues -- -0.49109 -0.48823 -0.47637 -0.46046 -0.45800 Beta occ. eigenvalues -- -0.45045 -0.44185 -0.43175 -0.37287 -0.36287 Beta occ. eigenvalues -- -0.34893 Beta virt. eigenvalues -- -0.09998 0.02622 0.03368 0.03587 0.04284 Beta virt. eigenvalues -- 0.05149 0.05334 0.05754 0.06101 0.06507 Beta virt. eigenvalues -- 0.07464 0.07704 0.08036 0.09562 0.10623 Beta virt. eigenvalues -- 0.10843 0.10985 0.11089 0.11771 0.11879 Beta virt. eigenvalues -- 0.12585 0.12642 0.13394 0.13847 0.14001 Beta virt. eigenvalues -- 0.14217 0.14334 0.15020 0.15174 0.15848 Beta virt. eigenvalues -- 0.16568 0.17003 0.17331 0.18144 0.18355 Beta virt. eigenvalues -- 0.19153 0.19522 0.20055 0.20740 0.21604 Beta virt. eigenvalues -- 0.21923 0.22571 0.22921 0.23401 0.23844 Beta virt. eigenvalues -- 0.24038 0.24557 0.24926 0.25359 0.25948 Beta virt. eigenvalues -- 0.26425 0.27154 0.27204 0.27468 0.28376 Beta virt. eigenvalues -- 0.28498 0.29394 0.29604 0.30147 0.30348 Beta virt. eigenvalues -- 0.31181 0.31803 0.32057 0.32370 0.33260 Beta virt. eigenvalues -- 0.33696 0.34088 0.34477 0.35430 0.35608 Beta virt. eigenvalues -- 0.35648 0.36013 0.37010 0.37255 0.37577 Beta virt. eigenvalues -- 0.38479 0.38900 0.38950 0.39292 0.39495 Beta virt. eigenvalues -- 0.40230 0.40536 0.40827 0.41559 0.41731 Beta virt. eigenvalues -- 0.42338 0.42583 0.42910 0.43146 0.43369 Beta virt. eigenvalues -- 0.43751 0.44455 0.45038 0.45291 0.45557 Beta virt. eigenvalues -- 0.46113 0.46652 0.47146 0.47151 0.48005 Beta virt. eigenvalues -- 0.48270 0.48580 0.49114 0.49843 0.50535 Beta virt. eigenvalues -- 0.50935 0.51503 0.51907 0.52052 0.52831 Beta virt. eigenvalues -- 0.53387 0.54027 0.54677 0.55001 0.55946 Beta virt. eigenvalues -- 0.56287 0.56661 0.57361 0.57921 0.59104 Beta virt. eigenvalues -- 0.59215 0.59485 0.59812 0.60139 0.61062 Beta virt. eigenvalues -- 0.61092 0.62380 0.62548 0.63086 0.63824 Beta virt. eigenvalues -- 0.64573 0.65244 0.65415 0.66616 0.67012 Beta virt. eigenvalues -- 0.67843 0.68824 0.69424 0.69881 0.71295 Beta virt. eigenvalues -- 0.71504 0.72320 0.72703 0.73587 0.74198 Beta virt. eigenvalues -- 0.74561 0.75187 0.75611 0.76759 0.77558 Beta virt. eigenvalues -- 0.78200 0.79123 0.79223 0.79775 0.80567 Beta virt. eigenvalues -- 0.80972 0.81616 0.81903 0.82304 0.83514 Beta virt. eigenvalues -- 0.83650 0.84200 0.84936 0.85404 0.85501 Beta virt. eigenvalues -- 0.86713 0.86855 0.87722 0.88736 0.89241 Beta virt. eigenvalues -- 0.90161 0.90569 0.91205 0.91518 0.92061 Beta virt. eigenvalues -- 0.92902 0.93768 0.93922 0.94472 0.95029 Beta virt. eigenvalues -- 0.95445 0.96367 0.96922 0.97276 0.97614 Beta virt. eigenvalues -- 0.97985 0.98925 0.99201 1.00451 1.00989 Beta virt. eigenvalues -- 1.02254 1.02600 1.03305 1.03749 1.04355 Beta virt. eigenvalues -- 1.05116 1.05482 1.06430 1.06713 1.07061 Beta virt. eigenvalues -- 1.07875 1.08891 1.09331 1.09656 1.10118 Beta virt. eigenvalues -- 1.11133 1.11470 1.12100 1.12641 1.13151 Beta virt. eigenvalues -- 1.14657 1.15827 1.16034 1.16169 1.17455 Beta virt. eigenvalues -- 1.17911 1.18402 1.18719 1.19070 1.19853 Beta virt. eigenvalues -- 1.20710 1.21106 1.21403 1.22423 1.23660 Beta virt. eigenvalues -- 1.23908 1.25290 1.26007 1.27304 1.27813 Beta virt. eigenvalues -- 1.28425 1.28748 1.29424 1.29977 1.30879 Beta virt. eigenvalues -- 1.32534 1.33539 1.33814 1.34384 1.34678 Beta virt. eigenvalues -- 1.34981 1.35866 1.37245 1.37399 1.37923 Beta virt. eigenvalues -- 1.38416 1.39385 1.40153 1.41163 1.41672 Beta virt. eigenvalues -- 1.42020 1.43604 1.44040 1.45128 1.45400 Beta virt. eigenvalues -- 1.46252 1.46400 1.47846 1.48521 1.49127 Beta virt. eigenvalues -- 1.50476 1.50679 1.51524 1.52014 1.52769 Beta virt. eigenvalues -- 1.53517 1.54620 1.55354 1.55809 1.56516 Beta virt. eigenvalues -- 1.57003 1.57484 1.58053 1.58644 1.59032 Beta virt. eigenvalues -- 1.59493 1.59856 1.60402 1.61309 1.62145 Beta virt. eigenvalues -- 1.62519 1.62751 1.63720 1.63951 1.64758 Beta virt. eigenvalues -- 1.65341 1.66248 1.67606 1.68002 1.68224 Beta virt. eigenvalues -- 1.69354 1.69840 1.70496 1.72061 1.72770 Beta virt. eigenvalues -- 1.73566 1.74342 1.74825 1.75108 1.75533 Beta virt. eigenvalues -- 1.76627 1.77126 1.78210 1.78655 1.79127 Beta virt. eigenvalues -- 1.80189 1.80302 1.81594 1.82208 1.83048 Beta virt. eigenvalues -- 1.83752 1.84926 1.85599 1.86252 1.87261 Beta virt. eigenvalues -- 1.88317 1.88739 1.89473 1.90607 1.91590 Beta virt. eigenvalues -- 1.93027 1.93450 1.94336 1.94681 1.95875 Beta virt. eigenvalues -- 1.97963 1.98389 1.98746 2.00398 2.01271 Beta virt. eigenvalues -- 2.02296 2.03536 2.04182 2.04576 2.05872 Beta virt. eigenvalues -- 2.06165 2.07434 2.08456 2.09024 2.10157 Beta virt. eigenvalues -- 2.10808 2.11269 2.12010 2.13863 2.15086 Beta virt. eigenvalues -- 2.15858 2.16488 2.16933 2.18303 2.19176 Beta virt. eigenvalues -- 2.19577 2.22266 2.22580 2.23712 2.23929 Beta virt. eigenvalues -- 2.24674 2.25304 2.28499 2.28587 2.29972 Beta virt. eigenvalues -- 2.32633 2.32862 2.34035 2.35632 2.36224 Beta virt. eigenvalues -- 2.38143 2.39644 2.40193 2.40510 2.41617 Beta virt. eigenvalues -- 2.44071 2.45077 2.46331 2.48327 2.49193 Beta virt. eigenvalues -- 2.50879 2.53798 2.54774 2.55407 2.56742 Beta virt. eigenvalues -- 2.57287 2.59945 2.61210 2.64172 2.64535 Beta virt. eigenvalues -- 2.66617 2.67822 2.70729 2.72103 2.72220 Beta virt. eigenvalues -- 2.75615 2.75655 2.78018 2.80092 2.82621 Beta virt. eigenvalues -- 2.84499 2.86393 2.87673 2.91798 2.93993 Beta virt. eigenvalues -- 2.95566 2.96799 2.97732 2.98585 3.01266 Beta virt. eigenvalues -- 3.02525 3.04680 3.06666 3.08699 3.09566 Beta virt. eigenvalues -- 3.12816 3.16177 3.18260 3.18844 3.21549 Beta virt. eigenvalues -- 3.23061 3.23300 3.25374 3.26826 3.28413 Beta virt. eigenvalues -- 3.28874 3.31716 3.32288 3.34242 3.35194 Beta virt. eigenvalues -- 3.35219 3.37010 3.38165 3.39299 3.41426 Beta virt. eigenvalues -- 3.42582 3.42989 3.44509 3.45003 3.46477 Beta virt. eigenvalues -- 3.47503 3.47915 3.49398 3.50696 3.52152 Beta virt. eigenvalues -- 3.53404 3.53754 3.55636 3.56807 3.57235 Beta virt. eigenvalues -- 3.57379 3.58058 3.58749 3.60330 3.63165 Beta virt. eigenvalues -- 3.63430 3.64096 3.64675 3.65933 3.67462 Beta virt. eigenvalues -- 3.67875 3.68992 3.70885 3.71590 3.72173 Beta virt. eigenvalues -- 3.73384 3.73910 3.76175 3.76927 3.77812 Beta virt. eigenvalues -- 3.78736 3.79184 3.80202 3.81766 3.83184 Beta virt. eigenvalues -- 3.84894 3.86363 3.86890 3.87860 3.89120 Beta virt. eigenvalues -- 3.89987 3.90919 3.93420 3.94152 3.95426 Beta virt. eigenvalues -- 3.96089 3.97862 3.98446 4.00783 4.00879 Beta virt. eigenvalues -- 4.02038 4.02650 4.03702 4.04513 4.05905 Beta virt. eigenvalues -- 4.07064 4.08192 4.09562 4.10883 4.11348 Beta virt. eigenvalues -- 4.12456 4.13867 4.15033 4.16038 4.16864 Beta virt. eigenvalues -- 4.18103 4.19044 4.19608 4.22029 4.22269 Beta virt. eigenvalues -- 4.23456 4.25028 4.27158 4.27496 4.29008 Beta virt. eigenvalues -- 4.31889 4.33965 4.36106 4.36407 4.38118 Beta virt. eigenvalues -- 4.39685 4.40563 4.42159 4.42587 4.43340 Beta virt. eigenvalues -- 4.44975 4.47399 4.47787 4.49244 4.50203 Beta virt. eigenvalues -- 4.52204 4.52692 4.54249 4.56864 4.57452 Beta virt. eigenvalues -- 4.58727 4.59925 4.60641 4.61626 4.63517 Beta virt. eigenvalues -- 4.64258 4.66383 4.68045 4.69627 4.70096 Beta virt. eigenvalues -- 4.71931 4.72482 4.73550 4.76688 4.77346 Beta virt. eigenvalues -- 4.78614 4.79686 4.80653 4.85034 4.86652 Beta virt. eigenvalues -- 4.88014 4.88960 4.91242 4.93181 4.94841 Beta virt. eigenvalues -- 4.95117 4.96652 4.98105 4.98645 5.00094 Beta virt. eigenvalues -- 5.01338 5.02260 5.03085 5.04252 5.06520 Beta virt. eigenvalues -- 5.07413 5.08848 5.10338 5.12029 5.12496 Beta virt. eigenvalues -- 5.13585 5.15769 5.16659 5.18289 5.18698 Beta virt. eigenvalues -- 5.19191 5.20969 5.23500 5.23848 5.25375 Beta virt. eigenvalues -- 5.25952 5.27741 5.28503 5.30184 5.30545 Beta virt. eigenvalues -- 5.33495 5.35330 5.35447 5.38400 5.39856 Beta virt. eigenvalues -- 5.42031 5.44634 5.46170 5.49221 5.51596 Beta virt. eigenvalues -- 5.53567 5.54750 5.55276 5.57055 5.59473 Beta virt. eigenvalues -- 5.63038 5.63699 5.64561 5.70919 5.74137 Beta virt. eigenvalues -- 5.78530 5.81659 5.82268 5.83817 5.85688 Beta virt. eigenvalues -- 5.86216 5.88220 5.90027 5.92683 5.94193 Beta virt. eigenvalues -- 5.96348 5.97767 6.00473 6.05208 6.07005 Beta virt. eigenvalues -- 6.08791 6.09717 6.28266 6.32918 6.33260 Beta virt. eigenvalues -- 6.37791 6.44760 6.47354 6.52419 6.54506 Beta virt. eigenvalues -- 6.57435 6.58614 6.59898 6.61920 6.63665 Beta virt. eigenvalues -- 6.65708 6.66952 6.69998 6.72372 6.74334 Beta virt. eigenvalues -- 6.77134 6.78247 6.80937 6.85313 6.89964 Beta virt. eigenvalues -- 6.96275 6.99697 7.02295 7.06128 7.07728 Beta virt. eigenvalues -- 7.08727 7.12641 7.17065 7.18825 7.27114 Beta virt. eigenvalues -- 7.28387 7.37189 7.42305 7.44188 7.49410 Beta virt. eigenvalues -- 7.55048 7.67616 7.76324 7.83601 7.93881 Beta virt. eigenvalues -- 8.14570 8.41732 8.55162 14.86961 15.10306 Beta virt. eigenvalues -- 15.98474 17.19728 17.42714 17.50216 17.86166 Beta virt. eigenvalues -- 18.13302 19.25742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.930220 0.438613 0.498672 0.389297 -0.615667 -0.002010 2 H 0.438613 0.371716 0.003372 -0.021580 -0.082876 0.001953 3 H 0.498672 0.003372 0.417535 -0.010237 -0.090215 -0.028233 4 H 0.389297 -0.021580 -0.010237 0.430618 -0.026401 -0.011869 5 C -0.615667 -0.082876 -0.090215 -0.026401 6.307372 -0.387651 6 C -0.002010 0.001953 -0.028233 -0.011869 -0.387651 6.678612 7 H 0.002838 -0.003643 0.010197 -0.000534 0.078814 0.122736 8 H -0.115365 0.000304 -0.049902 -0.003722 -0.199093 0.566487 9 C -0.026125 0.008665 0.001398 -0.002951 0.002077 -0.123670 10 H -0.000259 0.001790 -0.000874 -0.000502 0.030456 -0.040153 11 C -0.012308 -0.001719 0.000241 0.000003 -0.014234 -0.025064 12 H -0.001248 -0.000174 -0.000403 0.000110 -0.002264 0.014673 13 H 0.000812 0.000025 0.000131 -0.000001 -0.005671 -0.004092 14 H -0.001870 -0.000254 0.000427 -0.000080 0.014571 -0.034384 15 C -0.063804 -0.011366 -0.003714 -0.025834 -0.299130 -0.152736 16 H 0.019019 -0.000509 0.001508 -0.001448 -0.139857 -0.043024 17 H -0.024862 0.000705 -0.002965 -0.000029 0.050438 0.005162 18 H -0.034941 -0.001247 -0.002744 -0.016122 -0.042119 0.012245 19 O 0.004770 0.001143 0.022693 0.020611 -0.834814 0.190877 20 O -0.010980 -0.001541 -0.001293 0.001395 0.022359 0.135808 21 O 0.005493 -0.000471 0.001953 0.000022 0.001023 -0.010808 22 H -0.001739 0.000431 -0.001193 -0.003373 -0.001358 0.040876 7 8 9 10 11 12 1 C 0.002838 -0.115365 -0.026125 -0.000259 -0.012308 -0.001248 2 H -0.003643 0.000304 0.008665 0.001790 -0.001719 -0.000174 3 H 0.010197 -0.049902 0.001398 -0.000874 0.000241 -0.000403 4 H -0.000534 -0.003722 -0.002951 -0.000502 0.000003 0.000110 5 C 0.078814 -0.199093 0.002077 0.030456 -0.014234 -0.002264 6 C 0.122736 0.566487 -0.123670 -0.040153 -0.025064 0.014673 7 H 0.599504 -0.164582 0.002005 -0.033942 0.041442 -0.008741 8 H -0.164582 0.803495 -0.124151 0.056782 -0.107406 0.006287 9 C 0.002005 -0.124151 5.970722 0.372103 -0.352388 -0.002787 10 H -0.033942 0.056782 0.372103 0.618477 -0.192346 0.007693 11 C 0.041442 -0.107406 -0.352388 -0.192346 6.520569 0.375728 12 H -0.008741 0.006287 -0.002787 0.007693 0.375728 0.365403 13 H -0.000662 -0.010116 -0.049896 -0.042673 0.446432 -0.016140 14 H 0.014797 -0.040429 -0.040920 -0.017242 0.446969 -0.006986 15 C 0.013275 0.026139 -0.059907 -0.013297 0.002169 0.003650 16 H 0.007313 -0.001661 -0.022151 -0.002991 -0.000177 0.000897 17 H -0.014330 0.006762 0.001418 -0.000470 -0.000399 0.000459 18 H 0.000684 0.004632 0.008579 0.000968 -0.000043 -0.000122 19 O -0.012181 0.010205 0.030151 0.001790 -0.004843 0.000285 20 O 0.001699 0.001568 -0.253707 -0.078274 0.070834 -0.009944 21 O 0.002160 -0.003522 -0.004369 -0.041317 -0.003843 0.001251 22 H -0.003664 0.007395 -0.023326 0.015805 0.003534 0.000003 13 14 15 16 17 18 1 C 0.000812 -0.001870 -0.063804 0.019019 -0.024862 -0.034941 2 H 0.000025 -0.000254 -0.011366 -0.000509 0.000705 -0.001247 3 H 0.000131 0.000427 -0.003714 0.001508 -0.002965 -0.002744 4 H -0.000001 -0.000080 -0.025834 -0.001448 -0.000029 -0.016122 5 C -0.005671 0.014571 -0.299130 -0.139857 0.050438 -0.042119 6 C -0.004092 -0.034384 -0.152736 -0.043024 0.005162 0.012245 7 H -0.000662 0.014797 0.013275 0.007313 -0.014330 0.000684 8 H -0.010116 -0.040429 0.026139 -0.001661 0.006762 0.004632 9 C -0.049896 -0.040920 -0.059907 -0.022151 0.001418 0.008579 10 H -0.042673 -0.017242 -0.013297 -0.002991 -0.000470 0.000968 11 C 0.446432 0.446969 0.002169 -0.000177 -0.000399 -0.000043 12 H -0.016140 -0.006986 0.003650 0.000897 0.000459 -0.000122 13 H 0.412045 -0.001069 -0.001039 -0.000388 -0.000041 -0.000025 14 H -0.001069 0.402170 -0.000539 -0.000388 -0.000443 0.000098 15 C -0.001039 -0.000539 6.520354 0.467350 0.347557 0.453690 16 H -0.000388 -0.000388 0.467350 0.404795 -0.027475 -0.005047 17 H -0.000041 -0.000443 0.347557 -0.027475 0.377206 0.003846 18 H -0.000025 0.000098 0.453690 -0.005047 0.003846 0.401474 19 O 0.000537 -0.002514 0.144108 0.028426 -0.002391 -0.011676 20 O 0.028056 0.021905 0.018227 -0.001042 0.001108 -0.001246 21 O -0.000761 -0.004389 0.004577 0.000346 0.000110 0.001671 22 H -0.000746 0.000229 0.000593 -0.005104 -0.003105 0.003127 19 20 21 22 1 C 0.004770 -0.010980 0.005493 -0.001739 2 H 0.001143 -0.001541 -0.000471 0.000431 3 H 0.022693 -0.001293 0.001953 -0.001193 4 H 0.020611 0.001395 0.000022 -0.003373 5 C -0.834814 0.022359 0.001023 -0.001358 6 C 0.190877 0.135808 -0.010808 0.040876 7 H -0.012181 0.001699 0.002160 -0.003664 8 H 0.010205 0.001568 -0.003522 0.007395 9 C 0.030151 -0.253707 -0.004369 -0.023326 10 H 0.001790 -0.078274 -0.041317 0.015805 11 C -0.004843 0.070834 -0.003843 0.003534 12 H 0.000285 -0.009944 0.001251 0.000003 13 H 0.000537 0.028056 -0.000761 -0.000746 14 H -0.002514 0.021905 -0.004389 0.000229 15 C 0.144108 0.018227 0.004577 0.000593 16 H 0.028426 -0.001042 0.000346 -0.005104 17 H -0.002391 0.001108 0.000110 -0.003105 18 H -0.011676 -0.001246 0.001671 0.003127 19 O 9.473910 0.018207 -0.152064 -0.029031 20 O 0.018207 8.707777 -0.225464 0.011865 21 O -0.152064 -0.225464 8.800919 0.086854 22 H -0.029031 0.011865 0.086854 0.604544 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.073580 -0.001927 0.011308 0.007480 -0.026664 0.000883 2 H -0.001927 0.010465 -0.003579 -0.001910 0.007910 -0.003983 3 H 0.011308 -0.003579 0.006620 0.002370 -0.018434 0.004314 4 H 0.007480 -0.001910 0.002370 -0.000989 -0.000840 -0.000165 5 C -0.026664 0.007910 -0.018434 -0.000840 0.034017 0.025926 6 C 0.000883 -0.003983 0.004314 -0.000165 0.025926 -0.020025 7 H 0.004715 -0.003116 0.003632 0.000606 -0.003739 0.018080 8 H -0.005621 0.002842 -0.005887 -0.001004 0.003483 -0.015992 9 C -0.002961 0.002312 -0.001815 -0.000288 -0.007506 -0.004493 10 H -0.000912 0.000000 -0.000081 0.000033 -0.001410 0.002037 11 C -0.000159 -0.000042 -0.000015 0.000032 -0.003786 0.005241 12 H -0.000085 0.000126 -0.000092 -0.000034 0.000652 -0.002072 13 H 0.000060 -0.000033 0.000016 0.000012 0.000047 0.001883 14 H -0.000044 -0.000023 0.000035 0.000018 -0.001221 0.001778 15 C 0.005576 0.004940 -0.001879 -0.002514 0.008823 0.007576 16 H 0.000885 0.000673 -0.000176 -0.000196 -0.000211 -0.000312 17 H -0.000807 -0.000555 0.000059 -0.000117 0.003589 0.000092 18 H -0.001548 0.000736 -0.000635 -0.000741 -0.006727 -0.001904 19 O 0.001606 -0.004324 0.008963 -0.001428 -0.091044 -0.009728 20 O -0.000168 0.000126 -0.000279 -0.000091 -0.000788 0.000989 21 O 0.002644 -0.000719 0.001060 0.000274 0.019572 -0.006291 22 H -0.002509 -0.000033 -0.000573 0.000681 -0.016797 0.010559 7 8 9 10 11 12 1 C 0.004715 -0.005621 -0.002961 -0.000912 -0.000159 -0.000085 2 H -0.003116 0.002842 0.002312 0.000000 -0.000042 0.000126 3 H 0.003632 -0.005887 -0.001815 -0.000081 -0.000015 -0.000092 4 H 0.000606 -0.001004 -0.000288 0.000033 0.000032 -0.000034 5 C -0.003739 0.003483 -0.007506 -0.001410 -0.003786 0.000652 6 C 0.018080 -0.015992 -0.004493 0.002037 0.005241 -0.002072 7 H 0.022876 -0.020973 -0.013370 -0.000835 0.001384 -0.001463 8 H -0.020973 0.032186 0.010008 0.000982 -0.000117 0.000915 9 C -0.013370 0.010008 0.012107 0.003847 0.000430 0.002202 10 H -0.000835 0.000982 0.003847 0.000669 -0.002469 0.000302 11 C 0.001384 -0.000117 0.000430 -0.002469 -0.002065 0.000507 12 H -0.001463 0.000915 0.002202 0.000302 0.000507 0.000382 13 H 0.001227 -0.000794 -0.005226 -0.000651 0.000870 -0.001025 14 H -0.000285 0.000778 0.001389 0.000139 -0.001965 0.000739 15 C -0.008532 0.002479 0.003052 -0.000568 -0.000400 0.000098 16 H -0.003025 0.000899 0.002580 -0.000910 -0.000231 0.000123 17 H 0.001407 -0.000250 -0.000552 0.000981 0.000046 -0.000070 18 H -0.000649 0.000559 0.001035 0.000006 0.000004 0.000026 19 O -0.001292 -0.000699 0.010537 0.002713 0.000641 0.000099 20 O -0.001217 0.004322 -0.011351 -0.003872 0.001521 -0.000716 21 O 0.004874 -0.008058 -0.000095 0.003252 0.002619 -0.000122 22 H 0.000404 0.002522 -0.002890 -0.002515 -0.002342 -0.000015 13 14 15 16 17 18 1 C 0.000060 -0.000044 0.005576 0.000885 -0.000807 -0.001548 2 H -0.000033 -0.000023 0.004940 0.000673 -0.000555 0.000736 3 H 0.000016 0.000035 -0.001879 -0.000176 0.000059 -0.000635 4 H 0.000012 0.000018 -0.002514 -0.000196 -0.000117 -0.000741 5 C 0.000047 -0.001221 0.008823 -0.000211 0.003589 -0.006727 6 C 0.001883 0.001778 0.007576 -0.000312 0.000092 -0.001904 7 H 0.001227 -0.000285 -0.008532 -0.003025 0.001407 -0.000649 8 H -0.000794 0.000778 0.002479 0.000899 -0.000250 0.000559 9 C -0.005226 0.001389 0.003052 0.002580 -0.000552 0.001035 10 H -0.000651 0.000139 -0.000568 -0.000910 0.000981 0.000006 11 C 0.000870 -0.001965 -0.000400 -0.000231 0.000046 0.000004 12 H -0.001025 0.000739 0.000098 0.000123 -0.000070 0.000026 13 H 0.002062 -0.000437 0.000002 -0.000002 0.000000 -0.000002 14 H -0.000437 -0.001254 -0.000101 -0.000069 0.000036 -0.000007 15 C 0.000002 -0.000101 -0.003407 0.001133 -0.004692 0.004760 16 H -0.000002 -0.000069 0.001133 0.001946 -0.001738 0.001521 17 H 0.000000 0.000036 -0.004692 -0.001738 0.003178 -0.000953 18 H -0.000002 -0.000007 0.004760 0.001521 -0.000953 0.003026 19 O -0.000170 0.000328 -0.008474 0.000012 -0.000719 0.002461 20 O 0.003000 -0.000122 -0.000220 -0.000205 0.000028 -0.000004 21 O -0.000146 0.000343 -0.001222 -0.000775 -0.000215 -0.000538 22 H -0.000062 -0.000358 -0.000271 0.000118 0.000397 -0.000197 19 20 21 22 1 C 0.001606 -0.000168 0.002644 -0.002509 2 H -0.004324 0.000126 -0.000719 -0.000033 3 H 0.008963 -0.000279 0.001060 -0.000573 4 H -0.001428 -0.000091 0.000274 0.000681 5 C -0.091044 -0.000788 0.019572 -0.016797 6 C -0.009728 0.000989 -0.006291 0.010559 7 H -0.001292 -0.001217 0.004874 0.000404 8 H -0.000699 0.004322 -0.008058 0.002522 9 C 0.010537 -0.011351 -0.000095 -0.002890 10 H 0.002713 -0.003872 0.003252 -0.002515 11 C 0.000641 0.001521 0.002619 -0.002342 12 H 0.000099 -0.000716 -0.000122 -0.000015 13 H -0.000170 0.003000 -0.000146 -0.000062 14 H 0.000328 -0.000122 0.000343 -0.000358 15 C -0.008474 -0.000220 -0.001222 -0.000271 16 H 0.000012 -0.000205 -0.000775 0.000118 17 H -0.000719 0.000028 -0.000215 0.000397 18 H 0.002461 -0.000004 -0.000538 -0.000197 19 O 0.813147 0.002868 -0.060513 0.036083 20 O 0.002868 0.103017 -0.028096 -0.002942 21 O -0.060513 -0.028096 0.313718 0.040358 22 H 0.036083 -0.002942 0.040358 -0.140085 Mulliken charges and spin densities: 1 2 1 C -1.378556 0.065333 2 H 0.296664 0.009887 3 H 0.233648 0.004934 4 H 0.282629 0.001190 5 C 2.234240 -0.075147 6 C -0.905734 0.014394 7 H 0.344814 0.000711 8 H 0.329894 0.002583 9 C 0.689232 -0.001048 10 H 0.358476 0.000740 11 C -1.193152 -0.000296 12 H 0.272371 0.000478 13 H 0.245284 0.000631 14 H 0.250343 -0.000302 15 C -1.370320 0.006161 16 H 0.321609 0.002041 17 H 0.281739 -0.000853 18 H 0.224318 0.000232 19 O -0.898198 0.701070 20 O -0.457315 0.065801 21 O -0.459371 0.281926 22 H 0.297385 -0.080464 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.565615 0.081344 5 C 2.234240 -0.075147 6 C -0.231026 0.017688 9 C 1.047708 -0.000308 11 C -0.425154 0.000512 15 C -0.542654 0.007580 19 O -0.898198 0.701070 20 O -0.457315 0.065801 21 O -0.161986 0.201462 APT charges: 1 1 C -2.718796 2 H 0.658238 3 H 0.587033 4 H 0.811760 5 C 1.768578 6 C -1.483269 7 H 0.651117 8 H 0.675473 9 C 0.480121 10 H 0.653481 11 C -2.730790 12 H 0.671470 13 H 0.837020 14 H 0.606300 15 C -2.235866 16 H 0.388174 17 H 0.652448 18 H 0.826264 19 O -0.786468 20 O -0.346611 21 O -0.543947 22 H 0.578270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.661765 5 C 1.768578 6 C -0.156679 9 C 1.133602 11 C -0.616000 15 C -0.368981 19 O -0.786468 20 O -0.346611 21 O 0.034323 Electronic spatial extent (au): = 1338.0808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9172 Y= -3.5907 Z= 1.1152 Tot= 3.8701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8396 YY= -58.7952 ZZ= -56.1132 XY= 2.0251 XZ= -0.6098 YZ= 0.8344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7430 YY= -2.2125 ZZ= 0.4695 XY= 2.0251 XZ= -0.6098 YZ= 0.8344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8510 YYY= 5.2193 ZZZ= -4.0893 XYY= 1.4195 XXY= -4.6677 XXZ= 2.2811 XZZ= -2.2933 YZZ= 2.0597 YYZ= 0.1122 XYZ= 0.7225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.1496 YYYY= -450.7549 ZZZZ= -252.0589 XXXY= 3.3221 XXXZ= -8.4511 YYYX= -0.7541 YYYZ= -11.5396 ZZZX= -3.4570 ZZZY= 0.9768 XXYY= -258.0555 XXZZ= -217.7851 YYZZ= -115.3562 XXYZ= 4.2143 YYXZ= 2.1971 ZZXY= -2.0074 N-N= 5.127887870102D+02 E-N=-2.105461077555D+03 KE= 4.589637766798D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.726 -4.679 103.685 -4.196 1.094 92.021 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03946 44.35600 15.82732 14.79557 2 H(1) 0.00588 26.27116 9.37420 8.76312 3 H(1) -0.00087 -3.89041 -1.38820 -1.29770 4 H(1) -0.00067 -3.00089 -1.07079 -1.00099 5 C(13) -0.01893 -21.28111 -7.59363 -7.09862 6 C(13) 0.02005 22.53966 8.04271 7.51842 7 H(1) 0.00174 7.78608 2.77827 2.59716 8 H(1) -0.00018 -0.79750 -0.28457 -0.26602 9 C(13) -0.00071 -0.79864 -0.28497 -0.26640 10 H(1) 0.00075 3.37463 1.20415 1.12566 11 C(13) -0.00083 -0.93620 -0.33406 -0.31228 12 H(1) -0.00007 -0.31108 -0.11100 -0.10376 13 H(1) 0.00016 0.70906 0.25301 0.23652 14 H(1) -0.00002 -0.09152 -0.03266 -0.03053 15 C(13) 0.00301 3.37927 1.20581 1.12720 16 H(1) -0.00001 -0.04910 -0.01752 -0.01638 17 H(1) -0.00027 -1.22824 -0.43827 -0.40970 18 H(1) -0.00014 -0.63483 -0.22652 -0.21176 19 O(17) 0.00430 -2.60667 -0.93013 -0.86949 20 O(17) 0.01384 -8.38859 -2.99326 -2.79813 21 O(17) -0.02911 17.64421 6.29589 5.88548 22 H(1) -0.02478 -110.74236 -39.51563 -36.93968 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011615 0.026215 -0.037831 2 Atom -0.004166 0.006895 -0.002729 3 Atom -0.006753 0.003465 0.003288 4 Atom 0.013188 -0.002884 -0.010304 5 Atom 0.000675 0.005458 -0.006133 6 Atom -0.011175 0.027384 -0.016209 7 Atom -0.002433 0.005090 -0.002657 8 Atom -0.001856 0.005422 -0.003566 9 Atom -0.000273 0.005764 -0.005491 10 Atom -0.001423 0.000494 0.000930 11 Atom 0.001356 0.001326 -0.002682 12 Atom 0.000072 0.001214 -0.001286 13 Atom 0.001510 0.000299 -0.001809 14 Atom 0.000634 0.001250 -0.001884 15 Atom -0.010709 -0.009755 0.020463 16 Atom -0.003975 -0.005203 0.009177 17 Atom -0.002938 0.000144 0.002794 18 Atom -0.000086 -0.005046 0.005132 19 Atom 1.158368 -1.020052 -0.138316 20 Atom 0.242038 -0.161293 -0.080745 21 Atom 0.681963 -0.231668 -0.450295 22 Atom 0.130464 -0.060617 -0.069847 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.063228 -0.020672 0.023314 2 Atom -0.003340 -0.000911 -0.005630 3 Atom -0.006328 -0.003117 0.008497 4 Atom -0.005392 -0.000252 -0.000626 5 Atom -0.013877 -0.021263 -0.009746 6 Atom 0.013219 -0.000410 0.002489 7 Atom 0.001663 -0.000762 -0.003275 8 Atom 0.004675 0.001831 0.004988 9 Atom 0.004616 -0.001988 -0.004880 10 Atom 0.002121 -0.003398 -0.005759 11 Atom 0.001810 -0.000608 -0.000626 12 Atom 0.001683 -0.000601 -0.000737 13 Atom 0.002470 -0.000898 -0.000583 14 Atom 0.002365 0.000540 0.000884 15 Atom -0.001754 0.007480 -0.005209 16 Atom -0.001623 0.000597 -0.002749 17 Atom -0.001496 0.001367 -0.003954 18 Atom -0.000972 0.006803 -0.001239 19 Atom -0.895158 -1.743168 0.618221 20 Atom -0.144908 -0.244059 0.043504 21 Atom -0.749124 -0.516246 0.302800 22 Atom -0.086489 -0.081128 0.018061 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0454 -6.096 -2.175 -2.033 0.0741 -0.2489 0.9657 1 C(13) Bbb -0.0447 -6.002 -2.141 -2.002 0.7594 0.6417 0.1071 Bcc 0.0901 12.097 4.317 4.035 -0.6463 0.7255 0.2366 Baa -0.0072 -3.847 -1.373 -1.283 0.6435 0.4103 0.6462 2 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.7420 -0.1268 -0.6583 Bcc 0.0100 5.334 1.903 1.779 -0.1881 0.9031 -0.3860 Baa -0.0099 -5.264 -1.878 -1.756 0.8715 0.4795 -0.1032 3 H(1) Bbb -0.0042 -2.234 -0.797 -0.745 0.3805 -0.5282 0.7591 Bcc 0.0141 7.498 2.675 2.501 -0.3095 0.7008 0.6427 Baa -0.0104 -5.539 -1.977 -1.848 0.0354 0.1084 0.9935 4 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.2890 0.9505 -0.1141 Bcc 0.0148 7.912 2.823 2.639 0.9567 -0.2911 -0.0023 Baa -0.0316 -4.241 -1.513 -1.415 0.6180 0.4081 0.6720 5 C(13) Bbb 0.0109 1.459 0.520 0.487 0.0840 0.8156 -0.5725 Bcc 0.0207 2.783 0.993 0.928 0.7817 -0.4103 -0.4697 Baa -0.0170 -2.286 -0.816 -0.763 0.5027 -0.1968 0.8417 6 C(13) Bbb -0.0146 -1.953 -0.697 -0.651 0.8127 -0.2243 -0.5378 Bcc 0.0316 4.239 1.512 1.414 0.2946 0.9545 0.0472 Baa -0.0039 -2.067 -0.738 -0.690 0.1279 0.3193 0.9390 7 H(1) Bbb -0.0028 -1.484 -0.529 -0.495 0.9721 -0.2282 -0.0548 Bcc 0.0067 3.551 1.267 1.184 0.1968 0.9198 -0.3395 Baa -0.0058 -3.101 -1.106 -1.034 0.1087 -0.4409 0.8910 8 H(1) Bbb -0.0040 -2.129 -0.760 -0.710 0.9121 -0.3122 -0.2658 Bcc 0.0098 5.229 1.866 1.744 0.3954 0.8415 0.3682 Baa -0.0073 -0.983 -0.351 -0.328 0.0464 0.3346 0.9412 9 C(13) Bbb -0.0027 -0.363 -0.130 -0.121 0.8978 -0.4272 0.1076 Bcc 0.0100 1.346 0.480 0.449 0.4381 0.8400 -0.3202 Baa -0.0053 -2.837 -1.012 -0.946 0.3032 0.6127 0.7298 10 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.8729 -0.4859 0.0452 Bcc 0.0081 4.320 1.542 1.441 -0.3823 -0.6233 0.6821 Baa -0.0028 -0.377 -0.135 -0.126 0.0979 0.1068 0.9894 11 C(13) Bbb -0.0005 -0.063 -0.022 -0.021 -0.7054 0.7088 -0.0067 Bcc 0.0033 0.440 0.157 0.147 0.7021 0.6972 -0.1448 Baa -0.0015 -0.813 -0.290 -0.271 0.2533 0.1033 0.9619 12 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 0.7822 -0.6069 -0.1408 Bcc 0.0026 1.414 0.504 0.471 0.5692 0.7880 -0.2346 Baa -0.0020 -1.088 -0.388 -0.363 0.2872 -0.0652 0.9557 13 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 -0.5638 0.7951 0.2236 Bcc 0.0037 1.951 0.696 0.651 0.7744 0.6030 -0.1916 Baa -0.0021 -1.132 -0.404 -0.378 0.0695 -0.2983 0.9519 14 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 0.7624 -0.5996 -0.2435 Bcc 0.0035 1.878 0.670 0.626 0.6434 0.7426 0.1858 Baa -0.0126 -1.687 -0.602 -0.563 0.9466 0.2730 -0.1713 15 C(13) Bbb -0.0105 -1.410 -0.503 -0.470 -0.2342 0.9479 0.2160 Bcc 0.0231 3.097 1.105 1.033 0.2214 -0.1643 0.9612 Baa -0.0066 -3.509 -1.252 -1.171 0.5031 0.8544 0.1300 16 H(1) Bbb -0.0032 -1.689 -0.603 -0.563 0.8618 -0.4847 -0.1497 Bcc 0.0097 5.198 1.855 1.734 0.0649 -0.1873 0.9802 Baa -0.0036 -1.902 -0.679 -0.635 0.8845 0.4569 0.0940 17 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 -0.4138 0.6756 0.6102 Bcc 0.0061 3.242 1.157 1.082 0.2153 -0.5787 0.7866 Baa -0.0052 -2.791 -0.996 -0.931 0.2275 0.9732 -0.0329 18 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.7938 -0.2049 -0.5726 Bcc 0.0100 5.321 1.899 1.775 0.5640 -0.1041 0.8192 Baa -1.3506 97.731 34.873 32.600 0.6109 0.2484 0.7517 19 O(17) Bbb -1.3383 96.839 34.555 32.302 0.0756 0.9269 -0.3677 Bcc 2.6889 -194.570 -69.428 -64.902 0.7881 -0.2815 -0.5474 Baa -0.2358 17.064 6.089 5.692 0.4990 0.6120 0.6136 20 O(17) Bbb -0.1759 12.726 4.541 4.245 -0.1199 0.7500 -0.6505 Bcc 0.4117 -29.790 -10.630 -9.937 0.8583 -0.2510 -0.4476 Baa -0.6639 48.041 17.142 16.025 0.1248 0.7052 -0.6980 21 O(17) Bbb -0.6425 46.489 16.589 15.507 0.5520 0.5352 0.6394 Bcc 1.3064 -94.531 -33.731 -31.532 0.8245 -0.4650 -0.3224 Baa -0.1067 -56.939 -20.317 -18.993 0.4433 0.5563 0.7029 22 H(1) Bbb -0.0831 -44.364 -15.830 -14.798 0.0642 0.7624 -0.6439 Bcc 0.1899 101.303 36.147 33.791 0.8941 -0.3305 -0.3023 --------------------------------------------------------------------------------- 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 -0.001180879 0.000757831 0.000340039 2 1 -0.001087236 0.003865922 -0.001376896 3 1 0.000304981 0.000538525 0.003670248 4 1 -0.003323021 -0.001675231 0.000073615 5 6 -0.000747767 0.002697847 -0.000865699 6 6 -0.000065024 0.000026743 0.000721127 7 1 0.000100286 0.003450595 -0.001613411 8 1 0.000282550 0.001050695 0.003279784 9 6 -0.000541209 0.006476263 -0.004675533 10 1 0.000405369 -0.001192026 -0.002859245 11 6 0.001321336 0.000007424 0.000540069 12 1 -0.000035517 0.003457727 -0.001947457 13 1 0.003794288 -0.001359983 -0.001113534 14 1 0.000931491 0.001095778 0.003520113 15 6 -0.000560670 -0.000095512 -0.001270035 16 1 0.001857854 -0.001898188 -0.002406796 17 1 -0.000580603 0.003112053 -0.002585154 18 1 -0.003182763 -0.001906591 -0.000698806 19 8 -0.000565593 -0.008401707 0.004607468 20 8 0.009301549 0.001087760 0.008899770 21 8 0.004632647 -0.012515047 -0.010576531 22 1 -0.011062070 0.001419122 0.006336864 ------------------------------------------------------------------- Cartesian Forces: Max 0.012515047 RMS 0.003826255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013372208 RMS 0.003272368 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.59376 0.00180 0.00195 0.00295 0.00484 Eigenvalues --- 0.00931 0.02851 0.03516 0.03591 0.03881 Eigenvalues --- 0.04223 0.04399 0.04408 0.04467 0.04493 Eigenvalues --- 0.04543 0.04601 0.05723 0.06224 0.06977 Eigenvalues --- 0.07233 0.07605 0.08719 0.10982 0.11753 Eigenvalues --- 0.12055 0.12254 0.12873 0.13770 0.14075 Eigenvalues --- 0.14296 0.14522 0.14776 0.17614 0.18060 Eigenvalues --- 0.19215 0.20592 0.21778 0.23775 0.25591 Eigenvalues --- 0.25740 0.26306 0.26797 0.30061 0.32272 Eigenvalues --- 0.32579 0.32811 0.32887 0.33030 0.33085 Eigenvalues --- 0.33208 0.33261 0.33291 0.33410 0.33788 Eigenvalues --- 0.33791 0.33882 0.36289 0.60279 0.99741 Eigenvectors required to have negative eigenvalues: R21 A21 A15 R20 A37 1 0.76036 -0.24133 -0.22413 -0.21393 -0.19997 D49 R7 A20 D30 A24 1 -0.19720 0.14745 0.12294 -0.12280 0.12176 RFO step: Lambda0=1.021237213D-05 Lambda=-3.16808428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02913703 RMS(Int)= 0.00014386 Iteration 2 RMS(Cart)= 0.00022808 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07278 -0.00418 0.00000 -0.01180 -0.01180 2.06098 R2 2.06765 -0.00369 0.00000 -0.01055 -0.01055 2.05710 R3 2.06781 -0.00369 0.00000 -0.01049 -0.01049 2.05732 R4 2.92791 -0.00687 0.00000 -0.02443 -0.02443 2.90348 R5 2.94229 -0.00928 0.00000 -0.02447 -0.02447 2.91782 R6 2.91154 -0.00738 0.00000 -0.02147 -0.02147 2.89007 R7 2.66269 -0.00955 0.00000 -0.02343 -0.02343 2.63926 R8 2.07662 -0.00376 0.00000 -0.01173 -0.01173 2.06489 R9 2.07429 -0.00343 0.00000 -0.00977 -0.00977 2.06452 R10 2.90135 -0.00872 0.00000 -0.02111 -0.02111 2.88024 R11 2.07200 -0.00304 0.00000 -0.00771 -0.00771 2.06429 R12 2.88229 -0.00679 0.00000 -0.02013 -0.02013 2.86216 R13 2.74340 -0.01135 0.00000 -0.03336 -0.03336 2.71003 R14 2.07041 -0.00395 0.00000 -0.01207 -0.01207 2.05834 R15 2.06851 -0.00414 0.00000 -0.01171 -0.01171 2.05680 R16 2.07078 -0.00374 0.00000 -0.01068 -0.01068 2.06010 R17 2.06770 -0.00344 0.00000 -0.01030 -0.01030 2.05740 R18 2.07273 -0.00401 0.00000 -0.01164 -0.01164 2.06108 R19 2.06891 -0.00375 0.00000 -0.01083 -0.01083 2.05808 R20 2.65412 -0.01337 0.00000 -0.05352 -0.05352 2.60060 R21 2.05409 -0.01282 0.00000 -0.01883 -0.01883 2.03527 A1 1.90303 0.00054 0.00000 0.00083 0.00083 1.90386 A2 1.89861 0.00057 0.00000 0.00091 0.00091 1.89952 A3 1.90473 -0.00092 0.00000 -0.00231 -0.00231 1.90242 A4 1.89853 0.00055 0.00000 0.00277 0.00277 1.90130 A5 1.93201 -0.00033 0.00000 -0.00158 -0.00158 1.93043 A6 1.92648 -0.00036 0.00000 -0.00054 -0.00055 1.92593 A7 1.89685 0.00031 0.00000 -0.00115 -0.00114 1.89571 A8 1.91578 0.00070 0.00000 0.00378 0.00377 1.91954 A9 1.80768 0.00004 0.00000 0.00466 0.00464 1.81232 A10 1.96891 -0.00081 0.00000 -0.00663 -0.00663 1.96228 A11 1.94098 -0.00031 0.00000 -0.00357 -0.00356 1.93742 A12 1.92650 0.00018 0.00000 0.00392 0.00389 1.93039 A13 1.87497 0.00173 0.00000 0.00165 0.00165 1.87662 A14 1.88814 0.00184 0.00000 0.00159 0.00158 1.88972 A15 2.06659 -0.00671 0.00000 -0.01197 -0.01197 2.05462 A16 1.87123 -0.00076 0.00000 0.00379 0.00378 1.87501 A17 1.87139 0.00231 0.00000 0.00333 0.00332 1.87471 A18 1.88318 0.00195 0.00000 0.00296 0.00295 1.88613 A19 1.94706 -0.00010 0.00000 -0.00762 -0.00765 1.93941 A20 1.96021 -0.00012 0.00000 -0.00717 -0.00720 1.95300 A21 1.92941 -0.00184 0.00000 0.00239 0.00242 1.93183 A22 1.92453 0.00018 0.00000 -0.00030 -0.00039 1.92414 A23 1.86548 0.00029 0.00000 0.00596 0.00596 1.87144 A24 1.83145 0.00170 0.00000 0.00841 0.00841 1.83986 A25 1.92027 -0.00028 0.00000 -0.00164 -0.00165 1.91862 A26 1.92764 -0.00052 0.00000 0.00113 0.00113 1.92878 A27 1.93661 -0.00082 0.00000 -0.00586 -0.00587 1.93075 A28 1.89370 0.00052 0.00000 0.00289 0.00289 1.89660 A29 1.89078 0.00049 0.00000 0.00116 0.00115 1.89193 A30 1.89380 0.00068 0.00000 0.00255 0.00255 1.89635 A31 1.93705 -0.00119 0.00000 -0.00610 -0.00611 1.93094 A32 1.93843 -0.00083 0.00000 -0.00231 -0.00232 1.93611 A33 1.91418 -0.00019 0.00000 -0.00014 -0.00014 1.91404 A34 1.89517 0.00092 0.00000 0.00362 0.00361 1.89878 A35 1.88339 0.00077 0.00000 0.00295 0.00295 1.88634 A36 1.89426 0.00061 0.00000 0.00233 0.00233 1.89659 A37 1.90074 -0.00474 0.00000 0.00445 0.00445 1.90520 A38 1.79714 -0.00057 0.00000 0.01746 0.01746 1.81460 D1 -1.08830 0.00007 0.00000 0.00210 0.00210 -1.08620 D2 1.07250 -0.00028 0.00000 -0.00446 -0.00446 1.06803 D3 3.12968 0.00027 0.00000 0.00433 0.00433 3.13401 D4 1.00622 -0.00005 0.00000 0.00068 0.00068 1.00690 D5 -3.11617 -0.00041 0.00000 -0.00588 -0.00589 -3.12205 D6 -1.05898 0.00014 0.00000 0.00291 0.00291 -1.05607 D7 3.10920 0.00017 0.00000 0.00276 0.00276 3.11196 D8 -1.01318 -0.00018 0.00000 -0.00380 -0.00381 -1.01699 D9 1.04400 0.00037 0.00000 0.00498 0.00499 1.04899 D10 1.11799 0.00048 0.00000 -0.01562 -0.01562 1.10237 D11 -0.89684 -0.00045 0.00000 -0.02169 -0.02168 -0.91852 D12 -3.04451 0.00031 0.00000 -0.01818 -0.01818 -3.06269 D13 -1.01079 -0.00009 0.00000 -0.01523 -0.01523 -1.02602 D14 -3.02562 -0.00102 0.00000 -0.02130 -0.02130 -3.04692 D15 1.10990 -0.00026 0.00000 -0.01779 -0.01779 1.09211 D16 3.09696 0.00054 0.00000 -0.01260 -0.01260 3.08436 D17 1.08214 -0.00040 0.00000 -0.01867 -0.01867 1.06347 D18 -1.06553 0.00036 0.00000 -0.01516 -0.01517 -1.08070 D19 3.06070 0.00015 0.00000 -0.00449 -0.00448 3.05621 D20 -1.11241 -0.00005 0.00000 -0.00561 -0.00560 -1.11800 D21 0.98133 0.00005 0.00000 -0.00426 -0.00425 0.97708 D22 -1.10441 0.00050 0.00000 -0.00776 -0.00776 -1.11217 D23 1.00567 0.00029 0.00000 -0.00887 -0.00887 0.99680 D24 3.09941 0.00040 0.00000 -0.00752 -0.00752 3.09188 D25 1.07891 -0.00038 0.00000 -0.01439 -0.01440 1.06451 D26 -3.09420 -0.00059 0.00000 -0.01551 -0.01551 -3.10971 D27 -1.00046 -0.00048 0.00000 -0.01416 -0.01417 -1.01463 D28 -0.96952 0.00002 0.00000 -0.01597 -0.01595 -0.98547 D29 -3.14042 -0.00004 0.00000 -0.00427 -0.00429 3.13847 D30 1.10374 -0.00088 0.00000 -0.01184 -0.01184 1.09190 D31 1.15299 -0.00043 0.00000 -0.01936 -0.01934 1.13364 D32 -1.01791 -0.00049 0.00000 -0.00766 -0.00768 -1.02560 D33 -3.05694 -0.00134 0.00000 -0.01522 -0.01523 -3.07217 D34 -3.11967 0.00082 0.00000 -0.01182 -0.01179 -3.13146 D35 0.99262 0.00076 0.00000 -0.00012 -0.00013 0.99249 D36 -1.04641 -0.00009 0.00000 -0.00768 -0.00768 -1.05409 D37 1.08354 0.00028 0.00000 -0.01288 -0.01287 1.07067 D38 -3.10951 0.00041 0.00000 -0.00962 -0.00961 -3.11912 D39 -1.00867 0.00038 0.00000 -0.00951 -0.00951 -1.01818 D40 -1.09978 0.00037 0.00000 0.00264 0.00264 -1.09713 D41 0.99036 0.00050 0.00000 0.00590 0.00590 0.99626 D42 3.09119 0.00047 0.00000 0.00601 0.00601 3.09720 D43 -3.10283 -0.00095 0.00000 -0.00861 -0.00861 -3.11144 D44 -1.01269 -0.00082 0.00000 -0.00535 -0.00536 -1.01805 D45 1.08814 -0.00085 0.00000 -0.00524 -0.00525 1.08289 D46 -1.33578 0.00113 0.00000 0.00902 0.00902 -1.32675 D47 0.78639 0.00011 0.00000 0.00487 0.00486 0.79125 D48 2.83025 0.00125 0.00000 0.01125 0.01126 2.84151 D49 1.41744 -0.00084 0.00000 -0.01008 -0.01008 1.40736 Item Value Threshold Converged? Maximum Force 0.013372 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.083867 0.001800 NO RMS Displacement 0.029066 0.001200 NO Predicted change in Energy=-1.603897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394132 -0.904555 -0.706628 2 1 0 2.525568 -1.874853 -0.226308 3 1 0 2.176020 -1.056615 -1.762227 4 1 0 3.319744 -0.338787 -0.615045 5 6 0 1.241186 -0.157763 -0.018365 6 6 0 -0.056816 -0.971988 -0.208914 7 1 0 0.078818 -1.930623 0.297645 8 1 0 -0.177803 -1.179282 -1.274719 9 6 0 -1.356750 -0.364447 0.305017 10 1 0 -1.286731 -0.127240 1.369024 11 6 0 -2.543897 -1.268847 0.046694 12 1 0 -2.409087 -2.216196 0.567049 13 1 0 -3.461820 -0.803987 0.401611 14 1 0 -2.646126 -1.473251 -1.019237 15 6 0 1.574324 0.072618 1.456384 16 1 0 0.804013 0.675757 1.934060 17 1 0 1.659266 -0.875189 1.989326 18 1 0 2.520617 0.605281 1.539505 19 8 0 1.174719 1.057794 -0.702905 20 8 0 -1.651793 0.858109 -0.384125 21 8 0 -0.836895 1.856589 0.098418 22 1 0 0.096048 1.702727 -0.417246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090624 0.000000 3 H 1.088569 1.775033 0.000000 4 H 1.088687 1.772380 1.771837 0.000000 5 C 1.536453 2.154362 2.173225 2.170069 0.000000 6 C 2.501881 2.735722 2.721305 3.459341 1.544046 7 H 2.724346 2.502844 3.066794 3.724319 2.143361 8 H 2.648216 2.981812 2.406906 3.657107 2.153011 9 C 3.922277 4.199527 4.151272 4.766211 2.626131 10 H 4.296662 4.486966 4.760159 5.020049 2.883772 11 C 5.008426 5.112852 5.059136 5.973709 3.945326 12 H 5.139413 5.009666 5.271941 6.143412 4.231353 13 H 5.960745 6.114724 6.044109 6.873107 4.765737 14 H 5.081864 5.247518 4.896807 6.086213 4.224151 15 C 2.511091 2.743896 3.463620 2.739811 1.529360 16 H 3.463971 3.759861 4.306513 3.722383 2.167449 17 H 2.794469 2.580474 3.791319 3.134911 2.172627 18 H 2.709376 3.044534 3.712422 2.484342 2.155490 19 O 2.310367 3.263795 2.568169 2.561111 1.396636 20 O 4.424986 4.994431 4.496386 5.118795 3.087897 21 O 4.325685 5.033415 4.585457 4.754613 2.896493 22 H 3.487528 4.328753 3.707994 3.820879 2.220781 6 7 8 9 10 6 C 0.000000 7 H 1.092695 0.000000 8 H 1.092496 1.761447 0.000000 9 C 1.524159 2.124575 2.132941 0.000000 10 H 2.171677 2.502952 3.053832 1.092374 0.000000 11 C 2.517744 2.716534 2.711560 1.514592 2.152276 12 H 2.771886 2.518690 3.073423 2.145938 2.503315 13 H 3.463382 3.717019 3.706170 2.152637 2.474851 14 H 2.759061 3.060832 2.498862 2.155362 3.059983 15 C 2.554415 2.755393 3.477949 3.179287 2.869357 16 H 2.836975 3.161800 3.834239 2.899086 2.309823 17 H 2.790441 2.544315 3.757829 3.492005 3.102112 18 H 3.491119 3.733017 4.287889 4.183098 3.880921 19 O 2.425019 3.336576 2.675966 3.073599 3.428692 20 O 2.433907 3.352141 2.667726 1.434089 2.043946 21 O 2.950224 3.901435 3.396530 2.290400 2.398409 22 H 2.687167 3.703053 3.019309 2.627831 2.907166 11 12 13 14 15 11 C 0.000000 12 H 1.089226 0.000000 13 H 1.088413 1.769167 0.000000 14 H 1.090156 1.767614 1.769768 0.000000 15 C 4.554833 4.679440 5.219553 5.131337 0.000000 16 H 4.307220 4.533887 4.768162 5.024307 1.088728 17 H 4.647081 4.513609 5.362035 5.286353 1.090679 18 H 5.602691 5.762672 6.250631 6.128841 1.089087 19 O 4.450086 5.017515 5.116998 4.594030 2.406821 20 O 2.346358 3.305991 2.579949 2.612911 3.796354 21 O 3.561584 4.390784 3.749775 3.950987 3.292507 22 H 4.001850 4.754208 4.428607 4.238956 2.890163 16 17 18 19 20 16 H 0.000000 17 H 1.771989 0.000000 18 H 1.762773 1.770892 0.000000 19 O 2.690160 3.349524 2.654169 0.000000 20 O 3.382044 4.427268 4.601444 2.851432 0.000000 21 O 2.730664 4.155594 3.862045 2.307982 1.376179 22 H 2.661676 3.857575 3.303301 1.288825 1.941501 21 22 21 O 0.000000 22 H 1.077017 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394732 -0.912892 -0.680837 2 1 0 2.521025 -1.877804 -0.188440 3 1 0 2.183828 -1.076752 -1.736134 4 1 0 3.320684 -0.347687 -0.589213 5 6 0 1.238281 -0.156235 -0.009434 6 6 0 -0.059795 -0.970384 -0.199795 7 1 0 0.070530 -1.923340 0.318735 8 1 0 -0.173604 -1.189759 -1.263970 9 6 0 -1.362245 -0.354730 0.297854 10 1 0 -1.299337 -0.105378 1.359526 11 6 0 -2.549152 -1.260021 0.041553 12 1 0 -2.419727 -2.201530 0.573741 13 1 0 -3.468730 -0.789526 0.384559 14 1 0 -2.644197 -1.476539 -1.022650 15 6 0 1.561381 0.090584 1.464889 16 1 0 0.788789 0.700512 1.930097 17 1 0 1.640849 -0.851153 2.009313 18 1 0 2.508015 0.622552 1.548580 19 8 0 1.178841 1.051452 -0.708399 20 8 0 -1.650211 0.860292 -0.407416 21 8 0 -0.836963 1.862881 0.069357 22 1 0 0.099331 1.701482 -0.437862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3906262 1.2176047 1.0076152 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3426536962 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.3278600561 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.87D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005233 0.002211 0.001331 Ang= 0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.007029870 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.000131023 -0.000083385 0.000018341 2 1 0.000010703 -0.000036536 0.000002888 3 1 -0.000009014 -0.000005703 -0.000019933 4 1 0.000021018 0.000015965 0.000010154 5 6 0.000065026 -0.000159444 -0.000032592 6 6 0.000030881 -0.000181680 0.000047576 7 1 0.000042548 -0.000036677 -0.000012787 8 1 -0.000045885 0.000044534 -0.000018196 9 6 -0.000109633 -0.000266818 0.000144388 10 1 0.000018192 -0.000083397 0.000037959 11 6 -0.000083386 -0.000078179 -0.000007956 12 1 0.000014388 -0.000043610 -0.000010693 13 1 -0.000030416 0.000003547 0.000016866 14 1 -0.000007280 0.000003636 -0.000025542 15 6 0.000004120 0.000098409 0.000139501 16 1 0.000157816 -0.000064696 0.000101877 17 1 -0.000053917 -0.000025114 0.000013045 18 1 0.000043175 -0.000024274 0.000001890 19 8 0.000213941 0.000213171 -0.000177986 20 8 -0.000721604 -0.000388073 -0.000399959 21 8 0.000223231 0.001089635 0.000290920 22 1 0.000085072 0.000008689 -0.000119758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089635 RMS 0.000198646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268154 RMS 0.000271066 Search for a saddle point. Step number 2 out of a maximum of 118 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 --- -0.59081 0.00141 0.00187 0.00277 0.00482 Eigenvalues --- 0.00869 0.02848 0.03518 0.03568 0.03902 Eigenvalues --- 0.04209 0.04396 0.04407 0.04462 0.04493 Eigenvalues --- 0.04542 0.04600 0.05737 0.06225 0.06984 Eigenvalues --- 0.07229 0.07603 0.08711 0.10975 0.11752 Eigenvalues --- 0.12057 0.12253 0.12872 0.13772 0.14087 Eigenvalues --- 0.14307 0.14521 0.14782 0.17659 0.18060 Eigenvalues --- 0.19213 0.20736 0.21824 0.23820 0.25603 Eigenvalues --- 0.25806 0.26307 0.26871 0.30124 0.32273 Eigenvalues --- 0.32598 0.32817 0.32893 0.33030 0.33089 Eigenvalues --- 0.33217 0.33260 0.33362 0.33440 0.33788 Eigenvalues --- 0.33801 0.33927 0.36667 0.60499 1.00503 Eigenvectors required to have negative eigenvalues: R21 A21 A15 R20 A37 1 0.76340 -0.24184 -0.22214 -0.20806 -0.19924 D49 R7 A20 D30 A24 1 -0.19702 0.14994 0.12417 -0.12104 0.12002 RFO step: Lambda0=2.960329371D-06 Lambda=-1.95870979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596482 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 0.00004 0.00000 0.00006 0.00006 2.06104 R2 2.05710 0.00002 0.00000 0.00003 0.00003 2.05713 R3 2.05732 0.00003 0.00000 0.00004 0.00004 2.05736 R4 2.90348 0.00016 0.00000 0.00035 0.00035 2.90382 R5 2.91782 0.00046 0.00000 0.00051 0.00051 2.91834 R6 2.89007 0.00028 0.00000 0.00079 0.00079 2.89086 R7 2.63926 0.00026 0.00000 0.00117 0.00117 2.64043 R8 2.06489 0.00003 0.00000 -0.00006 -0.00006 2.06484 R9 2.06452 0.00001 0.00000 0.00004 0.00004 2.06456 R10 2.88024 0.00059 0.00000 0.00068 0.00068 2.88092 R11 2.06429 0.00002 0.00000 0.00006 0.00006 2.06435 R12 2.86216 0.00016 0.00000 0.00046 0.00046 2.86263 R13 2.71003 0.00080 0.00000 0.00159 0.00159 2.71162 R14 2.05834 0.00003 0.00000 0.00005 0.00005 2.05838 R15 2.05680 0.00003 0.00000 0.00002 0.00002 2.05683 R16 2.06010 0.00002 0.00000 0.00004 0.00004 2.06013 R17 2.05740 -0.00010 0.00000 -0.00033 -0.00033 2.05706 R18 2.06108 0.00002 0.00000 0.00011 0.00011 2.06120 R19 2.05808 0.00003 0.00000 0.00006 0.00006 2.05814 R20 2.60060 0.00104 0.00000 0.00286 0.00286 2.60346 R21 2.03527 0.00013 0.00000 0.00347 0.00347 2.03874 A1 1.90386 -0.00001 0.00000 0.00001 0.00001 1.90387 A2 1.89952 0.00000 0.00000 -0.00007 -0.00007 1.89945 A3 1.90242 0.00002 0.00000 0.00003 0.00003 1.90245 A4 1.90130 0.00001 0.00000 0.00010 0.00010 1.90140 A5 1.93043 -0.00001 0.00000 0.00011 0.00011 1.93054 A6 1.92593 -0.00001 0.00000 -0.00018 -0.00018 1.92575 A7 1.89571 -0.00008 0.00000 -0.00024 -0.00024 1.89547 A8 1.91954 -0.00011 0.00000 -0.00113 -0.00113 1.91842 A9 1.81232 -0.00003 0.00000 0.00077 0.00077 1.81309 A10 1.96228 0.00007 0.00000 0.00037 0.00037 1.96264 A11 1.93742 0.00012 0.00000 -0.00052 -0.00052 1.93690 A12 1.93039 0.00001 0.00000 0.00074 0.00074 1.93112 A13 1.87662 -0.00048 0.00000 -0.00033 -0.00033 1.87628 A14 1.88972 -0.00023 0.00000 -0.00028 -0.00028 1.88945 A15 2.05462 0.00120 0.00000 0.00073 0.00073 2.05535 A16 1.87501 0.00017 0.00000 0.00037 0.00037 1.87538 A17 1.87471 -0.00031 0.00000 0.00074 0.00074 1.87544 A18 1.88613 -0.00041 0.00000 -0.00121 -0.00121 1.88492 A19 1.93941 -0.00004 0.00000 -0.00015 -0.00015 1.93926 A20 1.95300 -0.00035 0.00000 -0.00049 -0.00049 1.95251 A21 1.93183 0.00067 0.00000 -0.00005 -0.00005 1.93178 A22 1.92414 0.00013 0.00000 0.00032 0.00032 1.92446 A23 1.87144 -0.00001 0.00000 0.00149 0.00149 1.87293 A24 1.83986 -0.00039 0.00000 -0.00108 -0.00108 1.83879 A25 1.91862 0.00001 0.00000 0.00000 0.00000 1.91862 A26 1.92878 0.00001 0.00000 0.00043 0.00043 1.92921 A27 1.93075 -0.00001 0.00000 -0.00061 -0.00061 1.93013 A28 1.89660 0.00000 0.00000 0.00027 0.00027 1.89687 A29 1.89193 -0.00001 0.00000 -0.00011 -0.00011 1.89182 A30 1.89635 0.00000 0.00000 0.00003 0.00003 1.89638 A31 1.93094 0.00026 0.00000 0.00171 0.00171 1.93265 A32 1.93611 -0.00007 0.00000 -0.00088 -0.00088 1.93523 A33 1.91404 -0.00003 0.00000 0.00026 0.00025 1.91429 A34 1.89878 -0.00010 0.00000 -0.00085 -0.00085 1.89793 A35 1.88634 -0.00008 0.00000 0.00005 0.00005 1.88639 A36 1.89659 0.00002 0.00000 -0.00031 -0.00031 1.89629 A37 1.90520 0.00127 0.00000 0.00183 0.00183 1.90703 A38 1.81460 -0.00004 0.00000 0.00052 0.00052 1.81512 D1 -1.08620 0.00004 0.00000 -0.00313 -0.00313 -1.08933 D2 1.06803 0.00001 0.00000 -0.00355 -0.00355 1.06448 D3 3.13401 -0.00005 0.00000 -0.00281 -0.00281 3.13120 D4 1.00690 0.00004 0.00000 -0.00302 -0.00302 1.00387 D5 -3.12205 0.00001 0.00000 -0.00345 -0.00345 -3.12551 D6 -1.05607 -0.00005 0.00000 -0.00271 -0.00271 -1.05878 D7 3.11196 0.00004 0.00000 -0.00295 -0.00295 3.10902 D8 -1.01699 0.00001 0.00000 -0.00337 -0.00337 -1.02036 D9 1.04899 -0.00005 0.00000 -0.00263 -0.00263 1.04636 D10 1.10237 -0.00012 0.00000 -0.00447 -0.00447 1.09790 D11 -0.91852 0.00005 0.00000 -0.00458 -0.00458 -0.92311 D12 -3.06269 -0.00008 0.00000 -0.00326 -0.00326 -3.06594 D13 -1.02602 0.00003 0.00000 -0.00312 -0.00312 -1.02914 D14 -3.04692 0.00019 0.00000 -0.00323 -0.00323 -3.05015 D15 1.09211 0.00006 0.00000 -0.00190 -0.00190 1.09020 D16 3.08436 -0.00014 0.00000 -0.00396 -0.00396 3.08040 D17 1.06347 0.00003 0.00000 -0.00408 -0.00408 1.05939 D18 -1.08070 -0.00010 0.00000 -0.00275 -0.00275 -1.08345 D19 3.05621 0.00000 0.00000 -0.01167 -0.01167 3.04454 D20 -1.11800 0.00000 0.00000 -0.01218 -0.01218 -1.13019 D21 0.97708 -0.00004 0.00000 -0.01295 -0.01295 0.96412 D22 -1.11217 -0.00012 0.00000 -0.01252 -0.01252 -1.12469 D23 0.99680 -0.00012 0.00000 -0.01303 -0.01303 0.98377 D24 3.09188 -0.00017 0.00000 -0.01380 -0.01380 3.07808 D25 1.06451 0.00010 0.00000 -0.01237 -0.01237 1.05214 D26 -3.10971 0.00010 0.00000 -0.01288 -0.01288 -3.12259 D27 -1.01463 0.00006 0.00000 -0.01365 -0.01365 -1.02828 D28 -0.98547 0.00002 0.00000 0.00319 0.00319 -0.98228 D29 3.13847 0.00013 0.00000 0.00324 0.00324 -3.14147 D30 1.09190 0.00041 0.00000 0.00493 0.00493 1.09683 D31 1.13364 -0.00004 0.00000 0.00385 0.00385 1.13750 D32 -1.02560 0.00008 0.00000 0.00390 0.00390 -1.02170 D33 -3.07217 0.00035 0.00000 0.00559 0.00559 -3.06658 D34 -3.13146 -0.00020 0.00000 0.00405 0.00405 -3.12741 D35 0.99249 -0.00009 0.00000 0.00409 0.00409 0.99658 D36 -1.05409 0.00019 0.00000 0.00578 0.00578 -1.04830 D37 1.07067 -0.00021 0.00000 -0.00679 -0.00679 1.06388 D38 -3.11912 -0.00020 0.00000 -0.00618 -0.00618 -3.12530 D39 -1.01818 -0.00020 0.00000 -0.00627 -0.00627 -1.02445 D40 -1.09713 0.00000 0.00000 -0.00648 -0.00648 -1.10362 D41 0.99626 0.00001 0.00000 -0.00588 -0.00588 0.99039 D42 3.09720 0.00001 0.00000 -0.00596 -0.00596 3.09124 D43 -3.11144 0.00016 0.00000 -0.00780 -0.00780 -3.11924 D44 -1.01805 0.00017 0.00000 -0.00719 -0.00719 -1.02524 D45 1.08289 0.00017 0.00000 -0.00728 -0.00728 1.07561 D46 -1.32675 -0.00031 0.00000 0.00290 0.00290 -1.32385 D47 0.79125 0.00003 0.00000 0.00363 0.00363 0.79489 D48 2.84151 -0.00002 0.00000 0.00418 0.00418 2.84569 D49 1.40736 0.00013 0.00000 -0.00854 -0.00854 1.39882 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.025747 0.001800 NO RMS Displacement 0.005965 0.001200 NO Predicted change in Energy=-8.336956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394712 -0.904408 -0.705106 2 1 0 2.526775 -1.873617 -0.222691 3 1 0 2.176431 -1.058873 -1.760338 4 1 0 3.320069 -0.337972 -0.614857 5 6 0 1.241555 -0.156502 -0.017998 6 6 0 -0.057051 -0.969846 -0.210373 7 1 0 0.079260 -1.930367 0.292356 8 1 0 -0.179042 -1.172680 -1.276942 9 6 0 -1.357404 -0.364092 0.305667 10 1 0 -1.286075 -0.127146 1.369678 11 6 0 -2.543400 -1.270718 0.048426 12 1 0 -2.403041 -2.220595 0.562720 13 1 0 -3.461155 -0.810714 0.410080 14 1 0 -2.649782 -1.469467 -1.018189 15 6 0 1.574553 0.072099 1.457494 16 1 0 0.811988 0.685528 1.934088 17 1 0 1.645641 -0.876339 1.991462 18 1 0 2.527977 0.591719 1.542103 19 8 0 1.175928 1.059881 -0.702414 20 8 0 -1.656384 0.857770 -0.384755 21 8 0 -0.840018 1.860282 0.091213 22 1 0 0.095202 1.701308 -0.422609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090656 0.000000 3 H 1.088587 1.775080 0.000000 4 H 1.088706 1.772375 1.771929 0.000000 5 C 1.536637 2.154570 2.173481 2.170113 0.000000 6 C 2.502036 2.737355 2.720067 3.459452 1.544317 7 H 2.721919 2.501765 3.061239 3.723117 2.143326 8 H 2.650128 2.987341 2.407256 3.657714 2.153058 9 C 3.923261 4.200556 4.151998 4.767263 2.627250 10 H 4.296168 4.485937 4.759629 5.019899 2.883647 11 C 5.008687 5.113088 5.058984 5.974130 3.946109 12 H 5.134021 5.004034 5.264767 6.138807 4.228569 13 H 5.961845 6.114366 6.046046 6.874516 4.767256 14 H 5.085690 5.252895 4.900175 6.089506 4.226910 15 C 2.510590 2.741451 3.463495 2.740369 1.529778 16 H 3.463851 3.760507 4.307369 3.719562 2.168913 17 H 2.798817 2.583299 3.793555 3.144272 2.172413 18 H 2.702981 3.031894 3.708660 2.478752 2.156068 19 O 2.311682 3.265016 2.570862 2.561054 1.397254 20 O 4.429366 4.998556 4.500692 5.123264 3.092137 21 O 4.329101 5.037443 4.587883 4.757854 2.900395 22 H 3.486733 4.328118 3.706701 3.820391 2.220201 6 7 8 9 10 6 C 0.000000 7 H 1.092665 0.000000 8 H 1.092517 1.761677 0.000000 9 C 1.524517 2.125416 2.132370 0.000000 10 H 2.171913 2.505268 3.053402 1.092406 0.000000 11 C 2.517823 2.715324 2.712268 1.514837 2.152750 12 H 2.768703 2.513791 3.070611 2.146168 2.506257 13 H 3.463843 3.715107 3.708008 2.153170 2.473675 14 H 2.761240 3.062291 2.501918 2.155154 3.059973 15 C 2.555300 2.757411 3.478751 3.180147 2.868903 16 H 2.845032 3.174127 3.840025 2.908559 2.319669 17 H 2.784956 2.539978 3.754964 3.481749 3.089152 18 H 3.491708 3.730817 4.288132 4.187903 3.885034 19 O 2.425311 3.336739 2.674015 3.075987 3.429877 20 O 2.434842 3.353304 2.664820 1.434928 2.045783 21 O 2.951883 3.905707 3.392284 2.293800 2.404852 22 H 2.683894 3.701417 3.010798 2.627989 2.909204 11 12 13 14 15 11 C 0.000000 12 H 1.089250 0.000000 13 H 1.088426 1.769370 0.000000 14 H 1.090176 1.767583 1.769811 0.000000 15 C 4.554796 4.677427 5.218696 5.133268 0.000000 16 H 4.317551 4.545614 4.777142 5.034262 1.088551 17 H 4.634543 4.498906 5.346442 5.278301 1.090738 18 H 5.605231 5.760490 6.254438 6.132925 1.089119 19 O 4.452960 5.017081 5.122431 4.597105 2.408281 20 O 2.346253 3.306287 2.583176 2.608469 3.801331 21 O 3.564618 4.395329 3.755829 3.948828 3.300678 22 H 4.002129 4.753253 4.432978 4.235973 2.894406 16 17 18 19 20 16 H 0.000000 17 H 1.771355 0.000000 18 H 1.762689 1.770772 0.000000 19 O 2.687701 3.350604 2.661779 0.000000 20 O 3.391101 4.422320 4.614374 2.857227 0.000000 21 O 2.739591 4.156746 3.880428 2.309658 1.377690 22 H 2.664510 3.856924 3.318083 1.287512 1.944491 21 22 21 O 0.000000 22 H 1.078852 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395804 -0.910216 -0.683283 2 1 0 2.523235 -1.875736 -0.192302 3 1 0 2.184259 -1.072776 -1.738671 4 1 0 3.321390 -0.344411 -0.591435 5 6 0 1.239257 -0.155194 -0.009789 6 6 0 -0.059265 -0.968175 -0.204258 7 1 0 0.072293 -1.924852 0.306994 8 1 0 -0.174520 -1.179332 -1.269961 9 6 0 -1.362088 -0.356454 0.298336 10 1 0 -1.297426 -0.111134 1.360875 11 6 0 -2.547714 -1.263393 0.040491 12 1 0 -2.412169 -2.209340 0.563251 13 1 0 -3.467146 -0.799198 0.392397 14 1 0 -2.647353 -1.470487 -1.025187 15 6 0 1.562854 0.084685 1.466003 16 1 0 0.798078 0.702992 1.932648 17 1 0 1.629002 -0.859566 2.007967 18 1 0 2.516474 0.603589 1.552771 19 8 0 1.179962 1.055785 -0.704290 20 8 0 -1.654683 0.860293 -0.403757 21 8 0 -0.839978 1.865392 0.069597 22 1 0 0.098373 1.700979 -0.436751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3875005 1.2163791 1.0062466 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0815998633 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.0668050775 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001416 -0.000136 -0.000299 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.007036365 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000013312 0.000009988 -0.000022134 2 1 0.000003933 -0.000010684 0.000004267 3 1 0.000000625 0.000000811 -0.000013962 4 1 0.000008713 0.000007102 -0.000003245 5 6 -0.000029297 0.000005633 0.000000828 6 6 -0.000020406 0.000065208 -0.000037551 7 1 -0.000024532 -0.000008696 0.000014603 8 1 0.000023659 -0.000026132 -0.000009950 9 6 0.000045034 -0.000013616 0.000024411 10 1 0.000004343 0.000047695 -0.000002953 11 6 0.000000271 0.000011474 -0.000000713 12 1 -0.000007677 -0.000005161 0.000016217 13 1 -0.000011634 0.000006928 -0.000002171 14 1 -0.000001686 -0.000009184 -0.000009898 15 6 0.000019128 -0.000021931 -0.000013206 16 1 -0.000062967 0.000013278 -0.000008891 17 1 0.000023208 -0.000009312 0.000009354 18 1 -0.000000707 0.000019494 0.000003792 19 8 -0.000002947 0.000008790 0.000020351 20 8 0.000105773 0.000089072 0.000024222 21 8 -0.000090698 -0.000150496 -0.000003119 22 1 0.000031176 -0.000030261 0.000009746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150496 RMS 0.000033898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266305 RMS 0.000047477 Search for a saddle point. Step number 3 out of a maximum of 118 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 --- -0.59124 0.00133 0.00189 0.00287 0.00480 Eigenvalues --- 0.00891 0.02866 0.03519 0.03583 0.03915 Eigenvalues --- 0.04213 0.04397 0.04409 0.04464 0.04493 Eigenvalues --- 0.04541 0.04600 0.05749 0.06225 0.06985 Eigenvalues --- 0.07233 0.07604 0.08710 0.10977 0.11752 Eigenvalues --- 0.12058 0.12253 0.12873 0.13775 0.14093 Eigenvalues --- 0.14312 0.14521 0.14783 0.17658 0.18063 Eigenvalues --- 0.19216 0.20736 0.21826 0.23819 0.25605 Eigenvalues --- 0.25809 0.26307 0.26868 0.30125 0.32273 Eigenvalues --- 0.32599 0.32816 0.32894 0.33030 0.33089 Eigenvalues --- 0.33217 0.33261 0.33361 0.33438 0.33788 Eigenvalues --- 0.33801 0.33948 0.36653 0.60509 1.00516 Eigenvectors required to have negative eigenvalues: R21 A21 A15 R20 A37 1 0.76321 -0.24155 -0.22225 -0.20847 -0.19887 D49 R7 A20 D30 A24 1 -0.19861 0.14967 0.12385 -0.12035 0.11986 RFO step: Lambda0=1.274038302D-07 Lambda=-1.45463851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281549 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06104 0.00001 0.00000 0.00003 0.00003 2.06107 R2 2.05713 0.00001 0.00000 0.00002 0.00002 2.05715 R3 2.05736 0.00001 0.00000 0.00003 0.00003 2.05738 R4 2.90382 0.00001 0.00000 0.00012 0.00012 2.90394 R5 2.91834 -0.00004 0.00000 0.00003 0.00003 2.91837 R6 2.89086 -0.00001 0.00000 -0.00005 -0.00005 2.89081 R7 2.64043 0.00000 0.00000 -0.00012 -0.00012 2.64030 R8 2.06484 0.00001 0.00000 0.00007 0.00007 2.06491 R9 2.06456 0.00001 0.00000 0.00001 0.00001 2.06457 R10 2.88092 -0.00007 0.00000 -0.00004 -0.00004 2.88087 R11 2.06435 0.00001 0.00000 -0.00001 -0.00001 2.06434 R12 2.86263 0.00001 0.00000 0.00000 0.00000 2.86263 R13 2.71162 -0.00010 0.00000 -0.00008 -0.00008 2.71154 R14 2.05838 0.00001 0.00000 0.00004 0.00004 2.05842 R15 2.05683 0.00001 0.00000 0.00004 0.00004 2.05686 R16 2.06013 0.00001 0.00000 0.00003 0.00003 2.06016 R17 2.05706 0.00005 0.00000 0.00011 0.00011 2.05718 R18 2.06120 0.00001 0.00000 0.00001 0.00001 2.06121 R19 2.05814 0.00001 0.00000 0.00001 0.00001 2.05815 R20 2.60346 -0.00017 0.00000 -0.00025 -0.00025 2.60321 R21 2.03874 0.00003 0.00000 -0.00042 -0.00042 2.03831 A1 1.90387 0.00000 0.00000 0.00001 0.00001 1.90388 A2 1.89945 0.00000 0.00000 0.00005 0.00005 1.89949 A3 1.90245 0.00000 0.00000 0.00003 0.00003 1.90248 A4 1.90140 0.00000 0.00000 -0.00002 -0.00002 1.90138 A5 1.93054 0.00000 0.00000 -0.00008 -0.00008 1.93046 A6 1.92575 0.00000 0.00000 0.00002 0.00002 1.92577 A7 1.89547 0.00002 0.00000 0.00005 0.00005 1.89552 A8 1.91842 0.00004 0.00000 0.00015 0.00015 1.91857 A9 1.81309 -0.00001 0.00000 -0.00034 -0.00034 1.81275 A10 1.96264 -0.00004 0.00000 -0.00009 -0.00010 1.96255 A11 1.93690 0.00000 0.00000 0.00033 0.00033 1.93723 A12 1.93112 -0.00001 0.00000 -0.00010 -0.00010 1.93102 A13 1.87628 0.00009 0.00000 -0.00007 -0.00007 1.87622 A14 1.88945 0.00003 0.00000 0.00015 0.00015 1.88960 A15 2.05535 -0.00019 0.00000 0.00005 0.00005 2.05540 A16 1.87538 -0.00003 0.00000 -0.00018 -0.00018 1.87520 A17 1.87544 0.00003 0.00000 -0.00030 -0.00030 1.87514 A18 1.88492 0.00008 0.00000 0.00031 0.00031 1.88523 A19 1.93926 0.00002 0.00000 0.00010 0.00010 1.93937 A20 1.95251 0.00007 0.00000 0.00016 0.00016 1.95267 A21 1.93178 -0.00012 0.00000 -0.00009 -0.00009 1.93169 A22 1.92446 -0.00002 0.00000 -0.00002 -0.00002 1.92444 A23 1.87293 -0.00001 0.00000 -0.00052 -0.00052 1.87240 A24 1.83879 0.00007 0.00000 0.00034 0.00034 1.83913 A25 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91861 A26 1.92921 0.00000 0.00000 -0.00018 -0.00018 1.92902 A27 1.93013 0.00001 0.00000 0.00026 0.00026 1.93039 A28 1.89687 0.00000 0.00000 -0.00009 -0.00009 1.89678 A29 1.89182 0.00000 0.00000 0.00003 0.00003 1.89186 A30 1.89638 0.00000 0.00000 -0.00001 -0.00001 1.89637 A31 1.93265 -0.00006 0.00000 -0.00009 -0.00009 1.93256 A32 1.93523 0.00002 0.00000 0.00017 0.00017 1.93540 A33 1.91429 0.00001 0.00000 -0.00018 -0.00018 1.91411 A34 1.89793 0.00002 0.00000 0.00007 0.00007 1.89800 A35 1.88639 0.00002 0.00000 -0.00006 -0.00006 1.88632 A36 1.89629 -0.00001 0.00000 0.00009 0.00009 1.89638 A37 1.90703 -0.00027 0.00000 -0.00052 -0.00052 1.90651 A38 1.81512 -0.00002 0.00000 -0.00035 -0.00035 1.81478 D1 -1.08933 0.00000 0.00000 0.00188 0.00188 -1.08745 D2 1.06448 0.00000 0.00000 0.00188 0.00188 1.06636 D3 3.13120 0.00000 0.00000 0.00165 0.00165 3.13285 D4 1.00387 0.00001 0.00000 0.00186 0.00186 1.00573 D5 -3.12551 0.00000 0.00000 0.00186 0.00186 -3.12364 D6 -1.05878 0.00000 0.00000 0.00163 0.00163 -1.05715 D7 3.10902 0.00000 0.00000 0.00179 0.00179 3.11080 D8 -1.02036 -0.00001 0.00000 0.00179 0.00179 -1.01857 D9 1.04636 0.00000 0.00000 0.00156 0.00156 1.04792 D10 1.09790 0.00003 0.00000 0.00249 0.00249 1.10039 D11 -0.92311 0.00001 0.00000 0.00265 0.00265 -0.92045 D12 -3.06594 0.00002 0.00000 0.00207 0.00207 -3.06387 D13 -1.02914 -0.00001 0.00000 0.00233 0.00233 -1.02681 D14 -3.05015 -0.00003 0.00000 0.00249 0.00249 -3.04765 D15 1.09020 -0.00002 0.00000 0.00191 0.00191 1.09211 D16 3.08040 0.00003 0.00000 0.00229 0.00229 3.08268 D17 1.05939 0.00001 0.00000 0.00245 0.00245 1.06184 D18 -1.08345 0.00002 0.00000 0.00187 0.00187 -1.08158 D19 3.04454 0.00000 0.00000 0.00587 0.00587 3.05041 D20 -1.13019 0.00000 0.00000 0.00602 0.00602 -1.12417 D21 0.96412 0.00001 0.00000 0.00612 0.00612 0.97024 D22 -1.12469 0.00003 0.00000 0.00597 0.00597 -1.11872 D23 0.98377 0.00003 0.00000 0.00612 0.00612 0.98989 D24 3.07808 0.00004 0.00000 0.00622 0.00622 3.08430 D25 1.05214 0.00000 0.00000 0.00625 0.00625 1.05839 D26 -3.12259 -0.00001 0.00000 0.00640 0.00640 -3.11619 D27 -1.02828 0.00001 0.00000 0.00650 0.00650 -1.02178 D28 -0.98228 0.00001 0.00000 0.00024 0.00024 -0.98203 D29 -3.14147 -0.00002 0.00000 0.00007 0.00007 -3.14140 D30 1.09683 -0.00007 0.00000 -0.00041 -0.00041 1.09643 D31 1.13750 0.00002 0.00000 -0.00005 -0.00005 1.13744 D32 -1.02170 -0.00001 0.00000 -0.00023 -0.00023 -1.02193 D33 -3.06658 -0.00006 0.00000 -0.00070 -0.00070 -3.06728 D34 -3.12741 0.00004 0.00000 -0.00026 -0.00026 -3.12767 D35 0.99658 0.00001 0.00000 -0.00043 -0.00043 0.99615 D36 -1.04830 -0.00004 0.00000 -0.00091 -0.00091 -1.04921 D37 1.06388 0.00005 0.00000 0.00333 0.00333 1.06721 D38 -3.12530 0.00004 0.00000 0.00310 0.00310 -3.12220 D39 -1.02445 0.00004 0.00000 0.00314 0.00314 -1.02131 D40 -1.10362 0.00000 0.00000 0.00309 0.00309 -1.10052 D41 0.99039 -0.00001 0.00000 0.00286 0.00286 0.99325 D42 3.09124 -0.00001 0.00000 0.00290 0.00290 3.09414 D43 -3.11924 -0.00002 0.00000 0.00353 0.00353 -3.11571 D44 -1.02524 -0.00002 0.00000 0.00330 0.00330 -1.02194 D45 1.07561 -0.00002 0.00000 0.00333 0.00333 1.07895 D46 -1.32385 0.00003 0.00000 -0.00155 -0.00155 -1.32540 D47 0.79489 -0.00003 0.00000 -0.00181 -0.00181 0.79307 D48 2.84569 -0.00002 0.00000 -0.00191 -0.00191 2.84378 D49 1.39882 -0.00007 0.00000 0.00106 0.00106 1.39988 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.013368 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-6.636171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394513 -0.904109 -0.705850 2 1 0 2.525757 -1.874401 -0.225360 3 1 0 2.176395 -1.056269 -1.761464 4 1 0 3.320241 -0.338472 -0.614232 5 6 0 1.241599 -0.156750 -0.017603 6 6 0 -0.057057 -0.970112 -0.209699 7 1 0 0.078758 -1.929924 0.294600 8 1 0 -0.178382 -1.174741 -1.276009 9 6 0 -1.357583 -0.363627 0.304971 10 1 0 -1.286798 -0.125218 1.368687 11 6 0 -2.543694 -1.270279 0.048337 12 1 0 -2.405334 -2.218306 0.566613 13 1 0 -3.461825 -0.808092 0.406290 14 1 0 -2.648007 -1.473027 -1.017743 15 6 0 1.575203 0.071110 1.457837 16 1 0 0.809611 0.679251 1.936491 17 1 0 1.652715 -0.877782 1.990110 18 1 0 2.525588 0.596362 1.541938 19 8 0 1.175981 1.059971 -0.701286 20 8 0 -1.655661 0.857717 -0.386668 21 8 0 -0.840473 1.860267 0.090860 22 1 0 0.095190 1.701682 -0.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090671 0.000000 3 H 1.088599 1.775108 0.000000 4 H 1.088720 1.772429 1.771936 0.000000 5 C 1.536698 2.154658 2.173484 2.170194 0.000000 6 C 2.502142 2.736587 2.720975 3.459589 1.544333 7 H 2.723218 2.502248 3.064433 3.723695 2.143319 8 H 2.649172 2.984251 2.407213 3.657548 2.153193 9 C 3.923277 4.200479 4.151977 4.767348 2.627279 10 H 4.296793 4.487339 4.760085 5.020185 2.883676 11 C 5.008869 5.112652 5.059686 5.974361 3.946231 12 H 5.136615 5.006112 5.269015 6.140878 4.229828 13 H 5.961776 6.114502 6.045682 6.874477 4.767193 14 H 5.084089 5.249458 4.899150 6.088516 4.226334 15 C 2.510750 2.742576 3.463570 2.739779 1.529750 16 H 3.464233 3.760306 4.307551 3.720915 2.168869 17 H 2.796276 2.581426 3.792151 3.139124 2.172514 18 H 2.705762 3.037764 3.710201 2.480818 2.155915 19 O 2.311374 3.264803 2.569684 2.561459 1.397189 20 O 4.428297 4.997474 4.498673 5.122719 3.091838 21 O 4.329163 5.037782 4.586805 4.758482 2.900886 22 H 3.486792 4.328351 3.705725 3.821023 2.220676 6 7 8 9 10 6 C 0.000000 7 H 1.092704 0.000000 8 H 1.092524 1.761600 0.000000 9 C 1.524493 2.125199 2.132586 0.000000 10 H 2.171961 2.505069 3.053605 1.092401 0.000000 11 C 2.517945 2.715333 2.712512 1.514840 2.152737 12 H 2.770389 2.515526 3.073044 2.146176 2.505087 13 H 3.463833 3.715738 3.707501 2.153056 2.474523 14 H 2.760232 3.060433 2.500945 2.155351 3.060151 15 C 2.555210 2.756195 3.478667 3.181090 2.870113 16 H 2.842120 3.168240 3.838434 2.906232 2.316140 17 H 2.787653 2.541476 3.756146 3.487971 3.097299 18 H 3.491722 3.731614 4.288249 4.186965 3.883939 19 O 2.425546 3.336938 2.675545 3.075407 3.428518 20 O 2.434710 3.353100 2.665365 1.434885 2.045358 21 O 2.952139 3.905386 3.393814 2.293240 2.402956 22 H 2.684521 3.701630 3.013025 2.627594 2.907458 11 12 13 14 15 11 C 0.000000 12 H 1.089269 0.000000 13 H 1.088445 1.769344 0.000000 14 H 1.090190 1.767629 1.769832 0.000000 15 C 4.555363 4.677648 5.220192 5.133066 0.000000 16 H 4.313983 4.539634 4.774817 5.031394 1.088612 17 H 4.640516 4.504566 5.354612 5.281828 1.090743 18 H 5.604713 5.760868 6.253902 6.131918 1.089124 19 O 4.452862 5.018016 5.121096 4.597729 2.408119 20 O 2.346529 3.306459 2.581846 2.610628 3.802556 21 O 3.564139 4.394301 3.753814 3.950573 3.302302 22 H 4.002161 4.753514 4.431372 4.237812 2.895213 16 17 18 19 20 16 H 0.000000 17 H 1.771455 0.000000 18 H 1.762701 1.770837 0.000000 19 O 2.690174 3.350489 2.658651 0.000000 20 O 3.392121 4.427910 4.612013 2.856236 0.000000 21 O 2.742978 4.161736 3.877298 2.309557 1.377559 22 H 2.667831 3.859644 3.314340 1.287638 1.943962 21 22 21 O 0.000000 22 H 1.078628 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395542 -0.909281 -0.684866 2 1 0 2.522428 -1.876073 -0.196220 3 1 0 2.183928 -1.069153 -1.740664 4 1 0 3.321429 -0.344166 -0.591646 5 6 0 1.239285 -0.155234 -0.009643 6 6 0 -0.059216 -0.968346 -0.203834 7 1 0 0.072104 -1.924483 0.308571 8 1 0 -0.174041 -1.180892 -1.269314 9 6 0 -1.362168 -0.356292 0.297949 10 1 0 -1.297820 -0.109921 1.360257 11 6 0 -2.547843 -1.263326 0.040645 12 1 0 -2.414051 -2.207576 0.566953 13 1 0 -3.467607 -0.797250 0.389242 14 1 0 -2.645656 -1.474012 -1.024511 15 6 0 1.563819 0.083369 1.466122 16 1 0 0.796021 0.696111 1.935279 17 1 0 1.636674 -0.861563 2.006045 18 1 0 2.514355 0.608011 1.552287 19 8 0 1.179646 1.056354 -0.702921 20 8 0 -1.654206 0.860160 -0.404798 21 8 0 -0.840721 1.865243 0.070302 22 1 0 0.097965 1.701565 -0.435186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3875422 1.2162580 1.0062364 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0812950255 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.0665028663 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 -0.000057 -0.000048 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -462.007036883 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000001859 0.000001915 0.000002468 2 1 0.000002505 -0.000001770 -0.000000313 3 1 -0.000000897 0.000000172 -0.000001856 4 1 0.000000751 0.000001752 -0.000001337 5 6 0.000003290 0.000000849 -0.000007555 6 6 0.000000257 0.000000822 -0.000001772 7 1 -0.000001958 -0.000001643 -0.000000937 8 1 0.000000239 0.000002750 -0.000002422 9 6 0.000006132 -0.000000089 0.000006258 10 1 -0.000000691 0.000004976 -0.000000670 11 6 -0.000001284 0.000001352 0.000000470 12 1 0.000001060 -0.000002029 -0.000001474 13 1 -0.000001726 -0.000000632 0.000002558 14 1 -0.000001669 0.000001717 -0.000001969 15 6 0.000001203 -0.000001211 0.000000095 16 1 -0.000020667 0.000017463 -0.000012304 17 1 -0.000002644 -0.000002367 0.000001941 18 1 0.000002967 -0.000003264 0.000000243 19 8 0.000001935 0.000003776 -0.000002559 20 8 0.000021869 0.000022064 0.000010654 21 8 -0.000033021 -0.000034976 0.000010005 22 1 0.000024209 -0.000011627 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034976 RMS 0.000009062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091056 RMS 0.000015094 Search for a saddle point. Step number 4 out of a maximum of 118 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 --- -0.59077 0.00173 0.00190 0.00299 0.00473 Eigenvalues --- 0.00940 0.02878 0.03520 0.03575 0.03941 Eigenvalues --- 0.04210 0.04396 0.04410 0.04463 0.04493 Eigenvalues --- 0.04541 0.04600 0.05766 0.06226 0.06984 Eigenvalues --- 0.07234 0.07604 0.08710 0.10977 0.11752 Eigenvalues --- 0.12060 0.12253 0.12873 0.13778 0.14102 Eigenvalues --- 0.14323 0.14521 0.14786 0.17668 0.18066 Eigenvalues --- 0.19216 0.20764 0.21833 0.23823 0.25601 Eigenvalues --- 0.25829 0.26308 0.26878 0.30125 0.32274 Eigenvalues --- 0.32603 0.32817 0.32895 0.33030 0.33089 Eigenvalues --- 0.33218 0.33260 0.33364 0.33448 0.33788 Eigenvalues --- 0.33802 0.33916 0.36693 0.60600 1.00634 Eigenvectors required to have negative eigenvalues: R21 A21 A15 R20 D49 1 0.76381 -0.24165 -0.22179 -0.20720 -0.19928 A37 R7 A20 A24 D30 1 -0.19867 0.15009 0.12394 0.11971 -0.11940 RFO step: Lambda0=1.131343291D-08 Lambda=-1.98327285D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092140 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 0.00000 0.00000 0.00001 0.00001 2.06108 R2 2.05715 0.00000 0.00000 0.00001 0.00001 2.05717 R3 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R4 2.90394 0.00000 0.00000 -0.00004 -0.00004 2.90390 R5 2.91837 0.00000 0.00000 -0.00001 -0.00001 2.91836 R6 2.89081 -0.00001 0.00000 0.00001 0.00001 2.89082 R7 2.64030 0.00000 0.00000 0.00001 0.00001 2.64031 R8 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R9 2.06457 0.00000 0.00000 0.00001 0.00001 2.06458 R10 2.88087 -0.00001 0.00000 -0.00001 -0.00001 2.88087 R11 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.86263 0.00000 0.00000 0.00000 0.00000 2.86264 R13 2.71154 -0.00003 0.00000 0.00001 0.00001 2.71155 R14 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 R15 2.05686 0.00000 0.00000 0.00001 0.00001 2.05687 R16 2.06016 0.00000 0.00000 0.00001 0.00001 2.06017 R17 2.05718 0.00002 0.00000 0.00004 0.00004 2.05722 R18 2.06121 0.00000 0.00000 0.00001 0.00001 2.06121 R19 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R20 2.60321 -0.00004 0.00000 -0.00005 -0.00005 2.60316 R21 2.03831 0.00002 0.00000 -0.00014 -0.00014 2.03817 A1 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A2 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A3 1.90248 0.00000 0.00000 0.00002 0.00002 1.90249 A4 1.90138 0.00000 0.00000 -0.00001 -0.00001 1.90137 A5 1.93046 0.00000 0.00000 0.00001 0.00001 1.93047 A6 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92576 A7 1.89552 0.00000 0.00000 0.00009 0.00009 1.89561 A8 1.91857 0.00002 0.00000 0.00017 0.00017 1.91873 A9 1.81275 -0.00001 0.00000 0.00006 0.00006 1.81281 A10 1.96255 -0.00002 0.00000 -0.00005 -0.00005 1.96250 A11 1.93723 0.00001 0.00000 -0.00007 -0.00007 1.93716 A12 1.93102 -0.00001 0.00000 -0.00018 -0.00018 1.93084 A13 1.87622 0.00003 0.00000 0.00009 0.00009 1.87631 A14 1.88960 0.00000 0.00000 -0.00003 -0.00003 1.88958 A15 2.05540 -0.00004 0.00000 -0.00015 -0.00015 2.05524 A16 1.87520 -0.00001 0.00000 0.00003 0.00003 1.87523 A17 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A18 1.88523 0.00003 0.00000 0.00006 0.00006 1.88529 A19 1.93937 0.00000 0.00000 -0.00002 -0.00002 1.93935 A20 1.95267 0.00001 0.00000 0.00008 0.00008 1.95275 A21 1.93169 -0.00003 0.00000 -0.00002 -0.00002 1.93167 A22 1.92444 0.00000 0.00000 0.00001 0.00001 1.92445 A23 1.87240 -0.00001 0.00000 -0.00004 -0.00004 1.87237 A24 1.83913 0.00002 0.00000 -0.00002 -0.00002 1.83911 A25 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 A26 1.92902 0.00000 0.00000 0.00002 0.00002 1.92904 A27 1.93039 0.00000 0.00000 -0.00002 -0.00002 1.93037 A28 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A29 1.89186 0.00000 0.00000 0.00000 0.00000 1.89185 A30 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A31 1.93256 -0.00003 0.00000 -0.00032 -0.00032 1.93224 A32 1.93540 0.00001 0.00000 0.00007 0.00007 1.93548 A33 1.91411 0.00000 0.00000 0.00008 0.00008 1.91419 A34 1.89800 0.00001 0.00000 0.00009 0.00009 1.89810 A35 1.88632 0.00001 0.00000 0.00006 0.00006 1.88638 A36 1.89638 0.00000 0.00000 0.00002 0.00002 1.89639 A37 1.90651 -0.00009 0.00000 -0.00002 -0.00002 1.90649 A38 1.81478 0.00000 0.00000 0.00007 0.00007 1.81485 D1 -1.08745 0.00000 0.00000 -0.00068 -0.00068 -1.08814 D2 1.06636 0.00000 0.00000 -0.00058 -0.00058 1.06578 D3 3.13285 0.00000 0.00000 -0.00068 -0.00068 3.13218 D4 1.00573 0.00000 0.00000 -0.00067 -0.00067 1.00506 D5 -3.12364 0.00000 0.00000 -0.00057 -0.00057 -3.12421 D6 -1.05715 0.00000 0.00000 -0.00066 -0.00066 -1.05781 D7 3.11080 0.00000 0.00000 -0.00068 -0.00068 3.11012 D8 -1.01857 0.00000 0.00000 -0.00058 -0.00058 -1.01915 D9 1.04792 0.00000 0.00000 -0.00067 -0.00067 1.04725 D10 1.10039 0.00000 0.00000 -0.00090 -0.00090 1.09949 D11 -0.92045 -0.00001 0.00000 -0.00097 -0.00097 -0.92142 D12 -3.06387 -0.00001 0.00000 -0.00092 -0.00092 -3.06479 D13 -1.02681 -0.00002 0.00000 -0.00114 -0.00114 -1.02795 D14 -3.04765 -0.00002 0.00000 -0.00121 -0.00121 -3.04886 D15 1.09211 -0.00003 0.00000 -0.00116 -0.00116 1.09096 D16 3.08268 0.00000 0.00000 -0.00081 -0.00081 3.08187 D17 1.06184 -0.00001 0.00000 -0.00088 -0.00088 1.06096 D18 -1.08158 -0.00001 0.00000 -0.00083 -0.00083 -1.08241 D19 3.05041 -0.00001 0.00000 -0.00159 -0.00159 3.04882 D20 -1.12417 -0.00001 0.00000 -0.00164 -0.00164 -1.12581 D21 0.97024 0.00000 0.00000 -0.00152 -0.00152 0.96873 D22 -1.11872 0.00000 0.00000 -0.00139 -0.00139 -1.12011 D23 0.98989 0.00000 0.00000 -0.00144 -0.00144 0.98844 D24 3.08430 0.00001 0.00000 -0.00132 -0.00132 3.08298 D25 1.05839 -0.00001 0.00000 -0.00166 -0.00166 1.05673 D26 -3.11619 -0.00001 0.00000 -0.00171 -0.00171 -3.11790 D27 -1.02178 0.00000 0.00000 -0.00159 -0.00159 -1.02336 D28 -0.98203 -0.00001 0.00000 0.00012 0.00012 -0.98191 D29 -3.14140 -0.00001 0.00000 0.00007 0.00007 -3.14134 D30 1.09643 -0.00003 0.00000 0.00005 0.00005 1.09648 D31 1.13744 0.00000 0.00000 0.00015 0.00015 1.13759 D32 -1.02193 -0.00001 0.00000 0.00009 0.00009 -1.02184 D33 -3.06728 -0.00003 0.00000 0.00008 0.00008 -3.06721 D34 -3.12767 0.00000 0.00000 0.00022 0.00022 -3.12745 D35 0.99615 0.00000 0.00000 0.00016 0.00016 0.99631 D36 -1.04921 -0.00002 0.00000 0.00015 0.00015 -1.04906 D37 1.06721 0.00001 0.00000 -0.00053 -0.00053 1.06668 D38 -3.12220 0.00001 0.00000 -0.00052 -0.00052 -3.12272 D39 -1.02131 0.00001 0.00000 -0.00052 -0.00052 -1.02183 D40 -1.10052 0.00000 0.00000 -0.00057 -0.00057 -1.10109 D41 0.99325 0.00000 0.00000 -0.00056 -0.00056 0.99269 D42 3.09414 0.00000 0.00000 -0.00056 -0.00056 3.09358 D43 -3.11571 -0.00001 0.00000 -0.00052 -0.00052 -3.11624 D44 -1.02194 -0.00001 0.00000 -0.00051 -0.00051 -1.02245 D45 1.07895 -0.00001 0.00000 -0.00051 -0.00051 1.07843 D46 -1.32540 0.00001 0.00000 0.00020 0.00020 -1.32520 D47 0.79307 -0.00001 0.00000 0.00015 0.00015 0.79322 D48 2.84378 -0.00001 0.00000 0.00013 0.00013 2.84391 D49 1.39988 -0.00003 0.00000 0.00014 0.00014 1.40002 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004362 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-9.350693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394770 -0.904292 -0.705678 2 1 0 2.526368 -1.874207 -0.224515 3 1 0 2.176697 -1.057264 -1.761189 4 1 0 3.320304 -0.338267 -0.614470 5 6 0 1.241631 -0.156849 -0.017940 6 6 0 -0.057004 -0.970197 -0.210215 7 1 0 0.078889 -1.930305 0.293501 8 1 0 -0.178549 -1.174174 -1.276627 9 6 0 -1.357341 -0.363910 0.305154 10 1 0 -1.286178 -0.125976 1.368950 11 6 0 -2.543641 -1.270312 0.048496 12 1 0 -2.404962 -2.218810 0.565831 13 1 0 -3.461541 -0.808436 0.407452 14 1 0 -2.648643 -1.472103 -1.017701 15 6 0 1.574610 0.071550 1.457565 16 1 0 0.809385 0.681129 1.935020 17 1 0 1.650407 -0.877050 1.990615 18 1 0 2.525641 0.595580 1.542005 19 8 0 1.176109 1.059761 -0.701835 20 8 0 -1.655552 0.857795 -0.385800 21 8 0 -0.839990 1.859969 0.091801 22 1 0 0.095327 1.701618 -0.421406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 H 1.088605 1.775114 0.000000 4 H 1.088723 1.772431 1.771937 0.000000 5 C 1.536679 2.154655 2.173479 2.170171 0.000000 6 C 2.502204 2.737014 2.720758 3.459620 1.544331 7 H 2.722933 2.502327 3.063454 3.723677 2.143387 8 H 2.649677 2.985558 2.407416 3.657754 2.153173 9 C 3.923280 4.200564 4.152100 4.767256 2.627150 10 H 4.296421 4.486752 4.759892 5.019831 2.883442 11 C 5.009056 5.113140 5.059836 5.974452 3.946200 12 H 5.136353 5.006137 5.268379 6.140703 4.229671 13 H 5.961931 6.114760 6.046044 6.874504 4.767111 14 H 5.084858 5.250863 4.899875 6.089048 4.226541 15 C 2.510885 2.742481 3.463684 2.740205 1.529757 16 H 3.464143 3.760500 4.307379 3.720723 2.168662 17 H 2.797287 2.582330 3.792821 3.140909 2.172575 18 H 2.705331 3.036518 3.710087 2.480714 2.155982 19 O 2.311418 3.264843 2.570059 2.561189 1.397192 20 O 4.428587 4.997830 4.499476 5.122695 3.091682 21 O 4.329062 5.037508 4.587398 4.758057 2.900473 22 H 3.486978 4.328424 3.706555 3.820849 2.220518 6 7 8 9 10 6 C 0.000000 7 H 1.092705 0.000000 8 H 1.092527 1.761622 0.000000 9 C 1.524488 2.125203 2.132630 0.000000 10 H 2.171943 2.505115 3.053628 1.092401 0.000000 11 C 2.518007 2.715378 2.712721 1.514842 2.152746 12 H 2.770233 2.515336 3.072919 2.146187 2.505321 13 H 3.463892 3.715672 3.707819 2.153073 2.474355 14 H 2.760532 3.060822 2.501434 2.155342 3.060142 15 C 2.555169 2.756746 3.478678 3.180254 2.868969 16 H 2.842453 3.169826 3.838338 2.905731 2.315867 17 H 2.787038 2.541497 3.756093 3.485777 3.094206 18 H 3.491703 3.731682 4.288281 4.186642 3.883369 19 O 2.425487 3.336927 2.675061 3.075587 3.428846 20 O 2.434695 3.353094 2.665336 1.434890 2.045334 21 O 2.951968 3.905278 3.393541 2.293209 2.402951 22 H 2.684474 3.701652 3.012738 2.627649 2.907582 11 12 13 14 15 11 C 0.000000 12 H 1.089272 0.000000 13 H 1.088448 1.769349 0.000000 14 H 1.090193 1.767632 1.769836 0.000000 15 C 4.554784 4.677386 5.219189 5.132803 0.000000 16 H 4.313916 4.540523 4.774209 5.031195 1.088632 17 H 4.638590 4.502927 5.351927 5.280708 1.090748 18 H 5.604439 5.760604 6.253385 6.131934 1.089127 19 O 4.452952 5.017976 5.121374 4.597699 2.407981 20 O 2.346520 3.306466 2.582086 2.610355 3.801332 21 O 3.564121 4.394346 3.754004 3.950306 3.300613 22 H 4.002166 4.753508 4.431556 4.237622 2.894121 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.762758 1.770855 0.000000 19 O 2.689024 3.350446 2.659233 0.000000 20 O 3.390181 4.425653 4.611677 2.856392 0.000000 21 O 2.739992 4.159188 3.876757 2.309728 1.377532 22 H 2.665337 3.858193 3.314322 1.287909 1.943935 21 22 21 O 0.000000 22 H 1.078552 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395824 -0.909958 -0.683693 2 1 0 2.522864 -1.876115 -0.193825 3 1 0 2.184500 -1.071193 -1.739347 4 1 0 3.321541 -0.344480 -0.590964 5 6 0 1.239239 -0.155380 -0.009671 6 6 0 -0.059256 -0.968482 -0.203922 7 1 0 0.071945 -1.924655 0.308447 8 1 0 -0.174054 -1.180941 -1.269426 9 6 0 -1.362100 -0.356251 0.297912 10 1 0 -1.297617 -0.109790 1.360191 11 6 0 -2.547970 -1.263082 0.040778 12 1 0 -2.414057 -2.207538 0.566690 13 1 0 -3.467559 -0.797051 0.389905 14 1 0 -2.646224 -1.473375 -1.024418 15 6 0 1.562803 0.084531 1.466101 16 1 0 0.795314 0.699012 1.933532 17 1 0 1.633732 -0.859815 2.007313 18 1 0 2.514001 0.607926 1.552572 19 8 0 1.179960 1.055729 -0.703825 20 8 0 -1.654008 0.860213 -0.404878 21 8 0 -0.840189 1.865112 0.069960 22 1 0 0.098266 1.701320 -0.435756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3877298 1.2163794 1.0063284 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0952364602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.0804429275 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 0.000083 0.000045 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.007036942 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000000220 0.000000659 -0.000000102 2 1 -0.000000186 0.000000904 -0.000000284 3 1 -0.000000031 0.000000437 0.000000431 4 1 -0.000000426 0.000000121 -0.000000088 5 6 0.000000553 0.000002340 0.000002701 6 6 -0.000000401 -0.000000869 -0.000000362 7 1 0.000001484 0.000000739 -0.000000477 8 1 -0.000000985 0.000000120 0.000000369 9 6 -0.000001947 0.000002157 -0.000002017 10 1 0.000000474 -0.000002710 0.000000823 11 6 0.000001012 0.000000554 -0.000001121 12 1 0.000000263 0.000000147 -0.000001123 13 1 0.000000646 -0.000000467 -0.000000100 14 1 0.000000051 0.000000659 -0.000000013 15 6 -0.000001685 -0.000001152 -0.000001137 16 1 0.000007491 -0.000004962 0.000003883 17 1 -0.000000759 -0.000000026 -0.000000141 18 1 -0.000000170 -0.000000999 0.000000202 19 8 -0.000005960 -0.000000285 0.000003069 20 8 -0.000000902 -0.000003203 0.000001790 21 8 0.000005627 0.000003141 -0.000007063 22 1 -0.000003929 0.000002694 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022076 RMS 0.000003741 Search for a saddle point. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.59123 0.00063 0.00188 0.00294 0.00464 Eigenvalues --- 0.00950 0.02890 0.03520 0.03590 0.03974 Eigenvalues --- 0.04214 0.04396 0.04413 0.04465 0.04493 Eigenvalues --- 0.04541 0.04601 0.05795 0.06231 0.06983 Eigenvalues --- 0.07235 0.07606 0.08709 0.10982 0.11752 Eigenvalues --- 0.12064 0.12253 0.12874 0.13782 0.14112 Eigenvalues --- 0.14336 0.14522 0.14788 0.17665 0.18070 Eigenvalues --- 0.19227 0.20760 0.21833 0.23822 0.25603 Eigenvalues --- 0.25829 0.26306 0.26876 0.30129 0.32274 Eigenvalues --- 0.32604 0.32817 0.32895 0.33030 0.33089 Eigenvalues --- 0.33218 0.33262 0.33360 0.33442 0.33789 Eigenvalues --- 0.33802 0.33933 0.36722 0.60584 1.00627 Eigenvectors required to have negative eigenvalues: R21 A21 A15 R20 D49 1 0.76360 -0.24156 -0.22182 -0.20761 -0.20031 A37 R7 A20 A24 D30 1 -0.19882 0.14983 0.12377 0.11989 -0.11909 RFO step: Lambda0=8.621015013D-11 Lambda=-1.67338550D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036856 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R2 2.05717 0.00000 0.00000 0.00000 0.00000 2.05716 R3 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R4 2.90390 0.00000 0.00000 0.00001 0.00001 2.90391 R5 2.91836 0.00000 0.00000 -0.00001 -0.00001 2.91835 R6 2.89082 0.00000 0.00000 0.00000 0.00000 2.89082 R7 2.64031 0.00000 0.00000 -0.00001 -0.00001 2.64030 R8 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R9 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R10 2.88087 0.00000 0.00000 -0.00001 -0.00001 2.88085 R11 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.86264 0.00000 0.00000 -0.00001 -0.00001 2.86263 R13 2.71155 0.00000 0.00000 0.00000 0.00000 2.71155 R14 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R16 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R17 2.05722 -0.00001 0.00000 -0.00002 -0.00002 2.05720 R18 2.06121 0.00000 0.00000 0.00000 0.00000 2.06122 R19 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R20 2.60316 0.00000 0.00000 -0.00002 -0.00002 2.60314 R21 2.03817 0.00000 0.00000 0.00001 0.00001 2.03818 A1 1.90388 0.00000 0.00000 0.00002 0.00002 1.90389 A2 1.89949 0.00000 0.00000 -0.00001 -0.00001 1.89947 A3 1.90249 0.00000 0.00000 -0.00001 -0.00001 1.90248 A4 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A5 1.93047 0.00000 0.00000 0.00002 0.00002 1.93049 A6 1.92576 0.00000 0.00000 -0.00001 -0.00001 1.92575 A7 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89559 A8 1.91873 -0.00001 0.00000 -0.00006 -0.00006 1.91867 A9 1.81281 0.00000 0.00000 -0.00002 -0.00002 1.81280 A10 1.96250 0.00001 0.00000 0.00001 0.00001 1.96251 A11 1.93716 0.00000 0.00000 0.00001 0.00001 1.93716 A12 1.93084 0.00000 0.00000 0.00007 0.00007 1.93092 A13 1.87631 0.00000 0.00000 -0.00002 -0.00002 1.87629 A14 1.88958 0.00001 0.00000 0.00003 0.00003 1.88960 A15 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05523 A16 1.87523 0.00000 0.00000 0.00000 0.00000 1.87523 A17 1.87515 0.00001 0.00000 0.00005 0.00005 1.87520 A18 1.88529 -0.00001 0.00000 -0.00004 -0.00004 1.88525 A19 1.93935 0.00000 0.00000 0.00002 0.00002 1.93937 A20 1.95275 0.00000 0.00000 -0.00001 -0.00001 1.95274 A21 1.93167 0.00000 0.00000 -0.00004 -0.00004 1.93163 A22 1.92445 0.00000 0.00000 0.00003 0.00003 1.92449 A23 1.87237 0.00000 0.00000 0.00002 0.00002 1.87239 A24 1.83911 0.00000 0.00000 -0.00002 -0.00002 1.83909 A25 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A26 1.92904 0.00000 0.00000 0.00001 0.00001 1.92906 A27 1.93037 0.00000 0.00000 -0.00003 -0.00003 1.93035 A28 1.89678 0.00000 0.00000 0.00001 0.00001 1.89678 A29 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A30 1.89637 0.00000 0.00000 0.00000 0.00000 1.89636 A31 1.93224 0.00001 0.00000 0.00010 0.00010 1.93234 A32 1.93548 0.00000 0.00000 -0.00002 -0.00002 1.93545 A33 1.91419 0.00000 0.00000 0.00002 0.00002 1.91421 A34 1.89810 0.00000 0.00000 -0.00006 -0.00006 1.89804 A35 1.88638 0.00000 0.00000 -0.00002 -0.00002 1.88637 A36 1.89639 0.00000 0.00000 -0.00002 -0.00002 1.89637 A37 1.90649 0.00002 0.00000 0.00003 0.00003 1.90653 A38 1.81485 0.00000 0.00000 0.00002 0.00002 1.81487 D1 -1.08814 0.00000 0.00000 -0.00061 -0.00061 -1.08874 D2 1.06578 0.00000 0.00000 -0.00065 -0.00065 1.06514 D3 3.13218 0.00000 0.00000 -0.00060 -0.00060 3.13158 D4 1.00506 0.00000 0.00000 -0.00058 -0.00058 1.00448 D5 -3.12421 0.00000 0.00000 -0.00062 -0.00062 -3.12483 D6 -1.05781 0.00000 0.00000 -0.00057 -0.00057 -1.05839 D7 3.11012 0.00000 0.00000 -0.00058 -0.00058 3.10954 D8 -1.01915 0.00000 0.00000 -0.00061 -0.00061 -1.01976 D9 1.04725 0.00000 0.00000 -0.00057 -0.00057 1.04668 D10 1.09949 0.00000 0.00000 0.00013 0.00013 1.09962 D11 -0.92142 0.00000 0.00000 0.00013 0.00013 -0.92130 D12 -3.06479 0.00000 0.00000 0.00016 0.00016 -3.06463 D13 -1.02795 0.00001 0.00000 0.00021 0.00021 -1.02774 D14 -3.04886 0.00001 0.00000 0.00021 0.00021 -3.04865 D15 1.09096 0.00001 0.00000 0.00025 0.00025 1.09120 D16 3.08187 0.00000 0.00000 0.00010 0.00010 3.08197 D17 1.06096 0.00000 0.00000 0.00010 0.00010 1.06106 D18 -1.08241 0.00001 0.00000 0.00014 0.00014 -1.08228 D19 3.04882 0.00000 0.00000 -0.00068 -0.00068 3.04815 D20 -1.12581 0.00000 0.00000 -0.00070 -0.00070 -1.12651 D21 0.96873 0.00000 0.00000 -0.00073 -0.00073 0.96800 D22 -1.12011 0.00000 0.00000 -0.00073 -0.00073 -1.12084 D23 0.98844 0.00000 0.00000 -0.00076 -0.00076 0.98769 D24 3.08298 0.00000 0.00000 -0.00079 -0.00079 3.08219 D25 1.05673 0.00000 0.00000 -0.00066 -0.00066 1.05607 D26 -3.11790 0.00000 0.00000 -0.00068 -0.00068 -3.11858 D27 -1.02336 0.00000 0.00000 -0.00072 -0.00072 -1.02408 D28 -0.98191 0.00000 0.00000 0.00024 0.00024 -0.98167 D29 -3.14134 0.00000 0.00000 0.00019 0.00019 -3.14115 D30 1.09648 0.00001 0.00000 0.00025 0.00025 1.09673 D31 1.13759 0.00000 0.00000 0.00024 0.00024 1.13783 D32 -1.02184 0.00000 0.00000 0.00019 0.00019 -1.02165 D33 -3.06721 0.00001 0.00000 0.00025 0.00025 -3.06696 D34 -3.12745 0.00000 0.00000 0.00024 0.00024 -3.12721 D35 0.99631 0.00000 0.00000 0.00019 0.00019 0.99650 D36 -1.04906 0.00001 0.00000 0.00026 0.00026 -1.04881 D37 1.06668 0.00000 0.00000 -0.00038 -0.00038 1.06630 D38 -3.12272 0.00000 0.00000 -0.00036 -0.00036 -3.12308 D39 -1.02183 0.00000 0.00000 -0.00037 -0.00037 -1.02220 D40 -1.10109 0.00000 0.00000 -0.00043 -0.00043 -1.10152 D41 0.99269 0.00000 0.00000 -0.00040 -0.00040 0.99229 D42 3.09358 0.00000 0.00000 -0.00041 -0.00041 3.09316 D43 -3.11624 0.00000 0.00000 -0.00045 -0.00045 -3.11669 D44 -1.02245 0.00000 0.00000 -0.00043 -0.00043 -1.02288 D45 1.07843 0.00000 0.00000 -0.00044 -0.00044 1.07799 D46 -1.32520 0.00000 0.00000 -0.00013 -0.00013 -1.32533 D47 0.79322 0.00001 0.00000 -0.00012 -0.00012 0.79310 D48 2.84391 0.00001 0.00000 -0.00008 -0.00008 2.84383 D49 1.40002 0.00001 0.00000 -0.00017 -0.00017 1.39985 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-8.323823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5367 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5443 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5298 -DE/DX = 0.0 ! ! R7 R(5,19) 1.3972 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5148 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4349 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0907 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3775 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0786 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0842 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8326 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.0049 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9402 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6077 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.338 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.6103 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.9352 -DE/DX = 0.0 ! ! A9 A(1,5,19) 103.8666 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4427 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.991 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6292 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5048 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2648 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7568 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4426 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.4383 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0193 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.1164 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.8843 -DE/DX = 0.0 ! ! A21 A(6,9,20) 110.6767 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.2631 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.2787 -DE/DX = 0.0 ! ! A24 A(11,9,20) 105.3735 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9287 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5259 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6022 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6774 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3952 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.7093 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8946 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6751 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7529 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0819 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6554 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.2341 -DE/DX = 0.0 ! ! A38 A(20,21,22) 103.983 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.3456 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.0648 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.4605 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.5857 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.004 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -60.6083 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1967 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.3929 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.0028 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 62.9962 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -52.7936 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -175.5996 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -58.897 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -174.6868 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.5071 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.5782 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.7884 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.0177 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 174.6848 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -64.504 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 55.504 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -64.1775 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6337 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6417 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 60.5464 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.6424 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.6344 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -56.2593 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -179.9853 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 62.8235 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 65.1791 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -58.5469 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -175.7381 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -179.1898 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 57.0842 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -60.107 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 61.1163 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -178.9186 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -58.5467 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -63.0881 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 56.877 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 177.2489 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -178.5473 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) -58.5822 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) 61.7897 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -75.9285 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 45.4481 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 162.944 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) 80.2153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394770 -0.904292 -0.705678 2 1 0 2.526368 -1.874207 -0.224515 3 1 0 2.176697 -1.057264 -1.761189 4 1 0 3.320304 -0.338267 -0.614470 5 6 0 1.241631 -0.156849 -0.017940 6 6 0 -0.057004 -0.970197 -0.210215 7 1 0 0.078889 -1.930305 0.293501 8 1 0 -0.178549 -1.174174 -1.276627 9 6 0 -1.357341 -0.363910 0.305154 10 1 0 -1.286178 -0.125976 1.368950 11 6 0 -2.543641 -1.270312 0.048496 12 1 0 -2.404962 -2.218810 0.565831 13 1 0 -3.461541 -0.808436 0.407452 14 1 0 -2.648643 -1.472103 -1.017701 15 6 0 1.574610 0.071550 1.457565 16 1 0 0.809385 0.681129 1.935020 17 1 0 1.650407 -0.877050 1.990615 18 1 0 2.525641 0.595580 1.542005 19 8 0 1.176109 1.059761 -0.701835 20 8 0 -1.655552 0.857795 -0.385800 21 8 0 -0.839990 1.859969 0.091801 22 1 0 0.095327 1.701618 -0.421406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 H 1.088605 1.775114 0.000000 4 H 1.088723 1.772431 1.771937 0.000000 5 C 1.536679 2.154655 2.173479 2.170171 0.000000 6 C 2.502204 2.737014 2.720758 3.459620 1.544331 7 H 2.722933 2.502327 3.063454 3.723677 2.143387 8 H 2.649677 2.985558 2.407416 3.657754 2.153173 9 C 3.923280 4.200564 4.152100 4.767256 2.627150 10 H 4.296421 4.486752 4.759892 5.019831 2.883442 11 C 5.009056 5.113140 5.059836 5.974452 3.946200 12 H 5.136353 5.006137 5.268379 6.140703 4.229671 13 H 5.961931 6.114760 6.046044 6.874504 4.767111 14 H 5.084858 5.250863 4.899875 6.089048 4.226541 15 C 2.510885 2.742481 3.463684 2.740205 1.529757 16 H 3.464143 3.760500 4.307379 3.720723 2.168662 17 H 2.797287 2.582330 3.792821 3.140909 2.172575 18 H 2.705331 3.036518 3.710087 2.480714 2.155982 19 O 2.311418 3.264843 2.570059 2.561189 1.397192 20 O 4.428587 4.997830 4.499476 5.122695 3.091682 21 O 4.329062 5.037508 4.587398 4.758057 2.900473 22 H 3.486978 4.328424 3.706555 3.820849 2.220518 6 7 8 9 10 6 C 0.000000 7 H 1.092705 0.000000 8 H 1.092527 1.761622 0.000000 9 C 1.524488 2.125203 2.132630 0.000000 10 H 2.171943 2.505115 3.053628 1.092401 0.000000 11 C 2.518007 2.715378 2.712721 1.514842 2.152746 12 H 2.770233 2.515336 3.072919 2.146187 2.505321 13 H 3.463892 3.715672 3.707819 2.153073 2.474355 14 H 2.760532 3.060822 2.501434 2.155342 3.060142 15 C 2.555169 2.756746 3.478678 3.180254 2.868969 16 H 2.842453 3.169826 3.838338 2.905731 2.315867 17 H 2.787038 2.541497 3.756093 3.485777 3.094206 18 H 3.491703 3.731682 4.288281 4.186642 3.883369 19 O 2.425487 3.336927 2.675061 3.075587 3.428846 20 O 2.434695 3.353094 2.665336 1.434890 2.045334 21 O 2.951968 3.905278 3.393541 2.293209 2.402951 22 H 2.684474 3.701652 3.012738 2.627649 2.907582 11 12 13 14 15 11 C 0.000000 12 H 1.089272 0.000000 13 H 1.088448 1.769349 0.000000 14 H 1.090193 1.767632 1.769836 0.000000 15 C 4.554784 4.677386 5.219189 5.132803 0.000000 16 H 4.313916 4.540523 4.774209 5.031195 1.088632 17 H 4.638590 4.502927 5.351927 5.280708 1.090748 18 H 5.604439 5.760604 6.253385 6.131934 1.089127 19 O 4.452952 5.017976 5.121374 4.597699 2.407981 20 O 2.346520 3.306466 2.582086 2.610355 3.801332 21 O 3.564121 4.394346 3.754004 3.950306 3.300613 22 H 4.002166 4.753508 4.431556 4.237622 2.894121 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.762758 1.770855 0.000000 19 O 2.689024 3.350446 2.659233 0.000000 20 O 3.390181 4.425653 4.611677 2.856392 0.000000 21 O 2.739992 4.159188 3.876757 2.309728 1.377532 22 H 2.665337 3.858193 3.314322 1.287909 1.943935 21 22 21 O 0.000000 22 H 1.078552 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395824 -0.909958 -0.683693 2 1 0 2.522864 -1.876115 -0.193825 3 1 0 2.184500 -1.071193 -1.739347 4 1 0 3.321541 -0.344480 -0.590964 5 6 0 1.239239 -0.155380 -0.009671 6 6 0 -0.059256 -0.968482 -0.203922 7 1 0 0.071945 -1.924655 0.308447 8 1 0 -0.174054 -1.180941 -1.269426 9 6 0 -1.362100 -0.356251 0.297912 10 1 0 -1.297617 -0.109790 1.360191 11 6 0 -2.547970 -1.263082 0.040778 12 1 0 -2.414057 -2.207538 0.566690 13 1 0 -3.467559 -0.797051 0.389905 14 1 0 -2.646224 -1.473375 -1.024418 15 6 0 1.562803 0.084531 1.466101 16 1 0 0.795314 0.699012 1.933532 17 1 0 1.633732 -0.859815 2.007313 18 1 0 2.514001 0.607926 1.552572 19 8 0 1.179960 1.055729 -0.703825 20 8 0 -1.654008 0.860213 -0.404878 21 8 0 -0.840189 1.865112 0.069960 22 1 0 0.098266 1.701320 -0.435756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3877298 1.2163794 1.0063284 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32952 -19.32100 -19.28716 -10.35936 -10.35228 Alpha occ. eigenvalues -- -10.29675 -10.29062 -10.28862 -10.27948 -1.26400 Alpha occ. eigenvalues -- -1.13805 -1.01318 -0.90064 -0.86844 -0.80321 Alpha occ. eigenvalues -- -0.80101 -0.71351 -0.66847 -0.64224 -0.59725 Alpha occ. eigenvalues -- -0.58045 -0.56940 -0.53853 -0.53585 -0.51424 Alpha occ. eigenvalues -- -0.50061 -0.49348 -0.48277 -0.46905 -0.46858 Alpha occ. eigenvalues -- -0.46252 -0.45604 -0.43610 -0.39683 -0.37893 Alpha occ. eigenvalues -- -0.37239 -0.36033 Alpha virt. eigenvalues -- 0.02636 0.03353 0.03591 0.04283 0.05141 Alpha virt. eigenvalues -- 0.05341 0.05776 0.06103 0.06517 0.07487 Alpha virt. eigenvalues -- 0.07726 0.08043 0.09575 0.10655 0.10804 Alpha virt. eigenvalues -- 0.10978 0.11144 0.11779 0.11880 0.12581 Alpha virt. eigenvalues -- 0.12684 0.13466 0.13922 0.14079 0.14275 Alpha virt. eigenvalues -- 0.14366 0.15048 0.15213 0.15879 0.16642 Alpha virt. eigenvalues -- 0.17055 0.17441 0.18168 0.18445 0.19181 Alpha virt. eigenvalues -- 0.19610 0.20148 0.20816 0.21633 0.22054 Alpha virt. eigenvalues -- 0.22683 0.22999 0.23512 0.24065 0.24121 Alpha virt. eigenvalues -- 0.24661 0.25123 0.25676 0.26096 0.26553 Alpha virt. eigenvalues -- 0.27246 0.27383 0.27453 0.28497 0.28677 Alpha virt. eigenvalues -- 0.29410 0.29684 0.30176 0.30434 0.31238 Alpha virt. eigenvalues -- 0.31877 0.32040 0.32450 0.33360 0.33842 Alpha virt. eigenvalues -- 0.34274 0.34617 0.35568 0.35724 0.35831 Alpha virt. eigenvalues -- 0.36310 0.37134 0.37418 0.37682 0.38701 Alpha virt. eigenvalues -- 0.39134 0.39208 0.39489 0.39661 0.40481 Alpha virt. eigenvalues -- 0.40710 0.41087 0.41763 0.41813 0.42536 Alpha virt. eigenvalues -- 0.42856 0.43110 0.43370 0.43523 0.43770 Alpha virt. eigenvalues -- 0.44586 0.45247 0.45455 0.45685 0.46379 Alpha virt. eigenvalues -- 0.46924 0.47323 0.47427 0.48235 0.48364 Alpha virt. eigenvalues -- 0.48749 0.49413 0.49918 0.50502 0.51186 Alpha virt. eigenvalues -- 0.51607 0.52095 0.52365 0.52954 0.53537 Alpha virt. eigenvalues -- 0.54221 0.54891 0.55178 0.56152 0.56406 Alpha virt. eigenvalues -- 0.56904 0.57632 0.57982 0.59325 0.59504 Alpha virt. eigenvalues -- 0.59649 0.60006 0.60306 0.61275 0.61321 Alpha virt. eigenvalues -- 0.62579 0.62838 0.63246 0.64123 0.64797 Alpha virt. eigenvalues -- 0.65466 0.65560 0.66863 0.67136 0.68145 Alpha virt. eigenvalues -- 0.69239 0.69541 0.69874 0.71586 0.71633 Alpha virt. eigenvalues -- 0.72367 0.72988 0.73672 0.74376 0.74812 Alpha virt. eigenvalues -- 0.75255 0.75895 0.76998 0.77866 0.78390 Alpha virt. eigenvalues -- 0.79218 0.79494 0.80022 0.80931 0.81297 Alpha virt. eigenvalues -- 0.81844 0.82232 0.82333 0.83599 0.84085 Alpha virt. eigenvalues -- 0.84369 0.85338 0.85386 0.85645 0.87036 Alpha virt. eigenvalues -- 0.87241 0.88147 0.88899 0.89504 0.90487 Alpha virt. eigenvalues -- 0.90722 0.91438 0.91689 0.92350 0.93208 Alpha virt. eigenvalues -- 0.94059 0.94191 0.95005 0.95309 0.95584 Alpha virt. eigenvalues -- 0.96892 0.97086 0.97703 0.97836 0.98447 Alpha virt. eigenvalues -- 0.99045 0.99505 1.00676 1.01115 1.02167 Alpha virt. eigenvalues -- 1.02850 1.03768 1.04249 1.04667 1.05501 Alpha virt. eigenvalues -- 1.05733 1.06861 1.07087 1.07458 1.08111 Alpha virt. eigenvalues -- 1.09258 1.09905 1.10212 1.10549 1.11322 Alpha virt. eigenvalues -- 1.11855 1.12401 1.13141 1.13638 1.14800 Alpha virt. eigenvalues -- 1.16174 1.16483 1.16662 1.17503 1.18073 Alpha virt. eigenvalues -- 1.19043 1.19261 1.19461 1.20451 1.21175 Alpha virt. eigenvalues -- 1.21434 1.22223 1.22990 1.23894 1.24473 Alpha virt. eigenvalues -- 1.25787 1.26441 1.27906 1.28082 1.29054 Alpha virt. eigenvalues -- 1.29623 1.30050 1.30434 1.31408 1.33197 Alpha virt. eigenvalues -- 1.34063 1.34318 1.34958 1.35062 1.35934 Alpha virt. eigenvalues -- 1.36429 1.37874 1.37945 1.38401 1.39158 Alpha virt. eigenvalues -- 1.40337 1.41146 1.41551 1.41732 1.42548 Alpha virt. eigenvalues -- 1.43776 1.44517 1.45488 1.45749 1.46893 Alpha virt. eigenvalues -- 1.47506 1.48756 1.49174 1.49848 1.50826 Alpha virt. eigenvalues -- 1.51168 1.51962 1.52762 1.53168 1.54346 Alpha virt. eigenvalues -- 1.55296 1.56039 1.56463 1.57268 1.57529 Alpha virt. eigenvalues -- 1.58098 1.58727 1.59223 1.59765 1.60346 Alpha virt. eigenvalues -- 1.60430 1.61342 1.61824 1.62603 1.62927 Alpha virt. eigenvalues -- 1.63189 1.64018 1.64598 1.65482 1.66066 Alpha virt. eigenvalues -- 1.67103 1.67976 1.68603 1.68922 1.69989 Alpha virt. eigenvalues -- 1.70572 1.71341 1.72615 1.72759 1.74147 Alpha virt. eigenvalues -- 1.75095 1.75588 1.75683 1.76129 1.77179 Alpha virt. eigenvalues -- 1.77890 1.78905 1.79358 1.80013 1.81229 Alpha virt. eigenvalues -- 1.81390 1.82012 1.83193 1.83947 1.84849 Alpha virt. eigenvalues -- 1.85848 1.86351 1.87285 1.88260 1.89373 Alpha virt. eigenvalues -- 1.90172 1.90647 1.91703 1.91991 1.93752 Alpha virt. eigenvalues -- 1.94293 1.95374 1.95813 1.96686 1.98666 Alpha virt. eigenvalues -- 1.99060 1.99634 2.01319 2.02273 2.02779 Alpha virt. eigenvalues -- 2.04619 2.05101 2.05238 2.06777 2.07309 Alpha virt. eigenvalues -- 2.08613 2.08851 2.09791 2.11008 2.11532 Alpha virt. eigenvalues -- 2.12013 2.12500 2.13829 2.16171 2.16470 Alpha virt. eigenvalues -- 2.16969 2.17973 2.19075 2.19824 2.20557 Alpha virt. eigenvalues -- 2.23363 2.23817 2.24637 2.25215 2.25743 Alpha virt. eigenvalues -- 2.26490 2.29167 2.29399 2.30953 2.33531 Alpha virt. eigenvalues -- 2.34517 2.35143 2.36231 2.36948 2.39097 Alpha virt. eigenvalues -- 2.40955 2.41078 2.41404 2.41814 2.44949 Alpha virt. eigenvalues -- 2.45835 2.47358 2.48726 2.50040 2.51620 Alpha virt. eigenvalues -- 2.53985 2.55445 2.56363 2.58032 2.58652 Alpha virt. eigenvalues -- 2.60195 2.62484 2.64890 2.65904 2.67583 Alpha virt. eigenvalues -- 2.68899 2.71121 2.73190 2.73712 2.76199 Alpha virt. eigenvalues -- 2.76820 2.79228 2.81331 2.83723 2.85219 Alpha virt. eigenvalues -- 2.87648 2.88805 2.93036 2.95159 2.97095 Alpha virt. eigenvalues -- 2.98093 2.98621 3.00531 3.02458 3.03321 Alpha virt. eigenvalues -- 3.06377 3.07665 3.11033 3.11508 3.14097 Alpha virt. eigenvalues -- 3.16930 3.19274 3.19891 3.21658 3.23702 Alpha virt. eigenvalues -- 3.24273 3.26638 3.28150 3.28813 3.29237 Alpha virt. eigenvalues -- 3.32179 3.33135 3.34495 3.35906 3.36676 Alpha virt. eigenvalues -- 3.37670 3.39148 3.40167 3.42580 3.43252 Alpha virt. eigenvalues -- 3.43860 3.45540 3.46040 3.47517 3.48703 Alpha virt. eigenvalues -- 3.49204 3.50520 3.51469 3.53572 3.54365 Alpha virt. eigenvalues -- 3.55018 3.56852 3.57741 3.58132 3.58328 Alpha virt. eigenvalues -- 3.59334 3.60119 3.61462 3.64183 3.64749 Alpha virt. eigenvalues -- 3.64896 3.65829 3.66720 3.68630 3.68768 Alpha virt. eigenvalues -- 3.70141 3.71874 3.72610 3.72967 3.74090 Alpha virt. eigenvalues -- 3.74882 3.77160 3.77760 3.79157 3.80072 Alpha virt. eigenvalues -- 3.80999 3.81458 3.82832 3.84104 3.85802 Alpha virt. eigenvalues -- 3.87367 3.88772 3.89495 3.90720 3.91547 Alpha virt. eigenvalues -- 3.92150 3.94814 3.95888 3.96309 3.97781 Alpha virt. eigenvalues -- 3.98867 4.00364 4.02178 4.02400 4.03610 Alpha virt. eigenvalues -- 4.04269 4.05010 4.05716 4.07472 4.08357 Alpha virt. eigenvalues -- 4.10265 4.11370 4.12389 4.12836 4.14316 Alpha virt. eigenvalues -- 4.15420 4.16258 4.17846 4.18658 4.19924 Alpha virt. eigenvalues -- 4.20315 4.21741 4.23788 4.24492 4.25216 Alpha virt. eigenvalues -- 4.26465 4.28528 4.29281 4.30924 4.34014 Alpha virt. eigenvalues -- 4.35575 4.37183 4.38912 4.39517 4.41625 Alpha virt. eigenvalues -- 4.41926 4.43745 4.44241 4.45239 4.47045 Alpha virt. eigenvalues -- 4.49047 4.50124 4.51165 4.52210 4.54800 Alpha virt. eigenvalues -- 4.55577 4.56708 4.58458 4.59785 4.60515 Alpha virt. eigenvalues -- 4.62023 4.62440 4.63406 4.65533 4.66677 Alpha virt. eigenvalues -- 4.67987 4.70210 4.72041 4.72119 4.73895 Alpha virt. eigenvalues -- 4.75157 4.76425 4.79108 4.79984 4.80992 Alpha virt. eigenvalues -- 4.81360 4.82240 4.87561 4.88477 4.89700 Alpha virt. eigenvalues -- 4.90690 4.93975 4.94948 4.96631 4.97719 Alpha virt. eigenvalues -- 4.98403 5.00160 5.00568 5.02801 5.03658 Alpha virt. eigenvalues -- 5.04668 5.05480 5.06469 5.09545 5.10142 Alpha virt. eigenvalues -- 5.11575 5.12614 5.14063 5.14242 5.15470 Alpha virt. eigenvalues -- 5.17963 5.19536 5.20569 5.21332 5.21419 Alpha virt. eigenvalues -- 5.23021 5.25673 5.26301 5.27790 5.28604 Alpha virt. eigenvalues -- 5.29981 5.31018 5.32375 5.33109 5.37309 Alpha virt. eigenvalues -- 5.37498 5.38288 5.41198 5.42195 5.45110 Alpha virt. eigenvalues -- 5.47782 5.48850 5.52287 5.54145 5.56805 Alpha virt. eigenvalues -- 5.57930 5.58135 5.60292 5.62226 5.65435 Alpha virt. eigenvalues -- 5.66476 5.67759 5.73482 5.77008 5.82218 Alpha virt. eigenvalues -- 5.84840 5.86228 5.87107 5.88180 5.89331 Alpha virt. eigenvalues -- 5.91160 5.92854 5.95819 5.96832 5.99579 Alpha virt. eigenvalues -- 6.01718 6.03802 6.08041 6.08833 6.11137 Alpha virt. eigenvalues -- 6.13187 6.29588 6.32270 6.33903 6.39176 Alpha virt. eigenvalues -- 6.46392 6.47242 6.52860 6.55045 6.56638 Alpha virt. eigenvalues -- 6.58858 6.60842 6.61966 6.62969 6.65469 Alpha virt. eigenvalues -- 6.67848 6.70608 6.72506 6.74520 6.77290 Alpha virt. eigenvalues -- 6.78897 6.81521 6.85610 6.90118 6.98745 Alpha virt. eigenvalues -- 7.02663 7.03314 7.07398 7.09920 7.10632 Alpha virt. eigenvalues -- 7.14668 7.17509 7.20821 7.28002 7.28294 Alpha virt. eigenvalues -- 7.39003 7.44543 7.45432 7.53377 7.56152 Alpha virt. eigenvalues -- 7.69285 7.79267 7.84811 7.94221 8.17899 Alpha virt. eigenvalues -- 8.47041 8.61086 15.09877 15.33781 16.19608 Alpha virt. eigenvalues -- 17.46295 17.71511 17.75785 18.09981 18.36467 Alpha virt. eigenvalues -- 19.48421 Beta occ. eigenvalues -- -19.32706 -19.31319 -19.27284 -10.35964 -10.35235 Beta occ. eigenvalues -- -10.29635 -10.28959 -10.28863 -10.27936 -1.25184 Beta occ. eigenvalues -- -1.10237 -1.00019 -0.89057 -0.86434 -0.80064 Beta occ. eigenvalues -- -0.79995 -0.70901 -0.65763 -0.62951 -0.58515 Beta occ. eigenvalues -- -0.56856 -0.56601 -0.53344 -0.52370 -0.50749 Beta occ. eigenvalues -- -0.49174 -0.49071 -0.47732 -0.46081 -0.45931 Beta occ. eigenvalues -- -0.45034 -0.44260 -0.43203 -0.37497 -0.35974 Beta occ. eigenvalues -- -0.34887 Beta virt. eigenvalues -- -0.09904 0.02649 0.03384 0.03601 0.04285 Beta virt. eigenvalues -- 0.05150 0.05356 0.05778 0.06121 0.06508 Beta virt. eigenvalues -- 0.07498 0.07747 0.08047 0.09589 0.10722 Beta virt. eigenvalues -- 0.10813 0.11029 0.11232 0.11802 0.11914 Beta virt. eigenvalues -- 0.12610 0.12824 0.13515 0.13956 0.14093 Beta virt. eigenvalues -- 0.14391 0.14570 0.15065 0.15225 0.15895 Beta virt. eigenvalues -- 0.16692 0.17132 0.17505 0.18217 0.18491 Beta virt. eigenvalues -- 0.19234 0.19654 0.20303 0.20841 0.21680 Beta virt. eigenvalues -- 0.22199 0.22727 0.23064 0.23606 0.24106 Beta virt. eigenvalues -- 0.24203 0.24719 0.25205 0.25821 0.26143 Beta virt. eigenvalues -- 0.26607 0.27321 0.27460 0.27532 0.28527 Beta virt. eigenvalues -- 0.28780 0.29475 0.29720 0.30239 0.30463 Beta virt. eigenvalues -- 0.31422 0.31932 0.32126 0.32524 0.33408 Beta virt. eigenvalues -- 0.33884 0.34317 0.34683 0.35636 0.35767 Beta virt. eigenvalues -- 0.35951 0.36432 0.37168 0.37461 0.37731 Beta virt. eigenvalues -- 0.38853 0.39184 0.39281 0.39534 0.39693 Beta virt. eigenvalues -- 0.40526 0.40761 0.41156 0.41813 0.41888 Beta virt. eigenvalues -- 0.42574 0.42958 0.43162 0.43418 0.43653 Beta virt. eigenvalues -- 0.44199 0.44656 0.45296 0.45506 0.45774 Beta virt. eigenvalues -- 0.46429 0.46997 0.47391 0.47460 0.48403 Beta virt. eigenvalues -- 0.48691 0.48924 0.49425 0.50318 0.50763 Beta virt. eigenvalues -- 0.51319 0.51644 0.52233 0.52391 0.53033 Beta virt. eigenvalues -- 0.53582 0.54256 0.54945 0.55221 0.56185 Beta virt. eigenvalues -- 0.56505 0.56933 0.57721 0.58055 0.59373 Beta virt. eigenvalues -- 0.59575 0.59708 0.60084 0.60370 0.61324 Beta virt. eigenvalues -- 0.61384 0.62628 0.62902 0.63313 0.64219 Beta virt. eigenvalues -- 0.64940 0.65586 0.65613 0.66907 0.67228 Beta virt. eigenvalues -- 0.68235 0.69303 0.69591 0.69972 0.71680 Beta virt. eigenvalues -- 0.71743 0.72435 0.73083 0.73817 0.74461 Beta virt. eigenvalues -- 0.74878 0.75384 0.75961 0.77019 0.77943 Beta virt. eigenvalues -- 0.78434 0.79302 0.79536 0.80071 0.80971 Beta virt. eigenvalues -- 0.81369 0.81909 0.82259 0.82405 0.83660 Beta virt. eigenvalues -- 0.84132 0.84423 0.85393 0.85473 0.85689 Beta virt. eigenvalues -- 0.87065 0.87286 0.88193 0.88993 0.89526 Beta virt. eigenvalues -- 0.90515 0.90771 0.91540 0.91750 0.92389 Beta virt. eigenvalues -- 0.93256 0.94131 0.94247 0.95055 0.95437 Beta virt. eigenvalues -- 0.95637 0.96989 0.97180 0.97751 0.97860 Beta virt. eigenvalues -- 0.98531 0.99165 0.99617 1.00787 1.01300 Beta virt. eigenvalues -- 1.02353 1.02928 1.03821 1.04312 1.04698 Beta virt. eigenvalues -- 1.05591 1.05814 1.06901 1.07119 1.07501 Beta virt. eigenvalues -- 1.08145 1.09293 1.09969 1.10259 1.10593 Beta virt. eigenvalues -- 1.11383 1.11920 1.12511 1.13191 1.13742 Beta virt. eigenvalues -- 1.14888 1.16274 1.16564 1.16671 1.17597 Beta virt. eigenvalues -- 1.18137 1.19074 1.19324 1.19552 1.20508 Beta virt. eigenvalues -- 1.21305 1.21526 1.22256 1.23118 1.23943 Beta virt. eigenvalues -- 1.24558 1.25832 1.26518 1.27987 1.28214 Beta virt. eigenvalues -- 1.29124 1.29702 1.30134 1.30528 1.31514 Beta virt. eigenvalues -- 1.33241 1.34126 1.34373 1.35002 1.35236 Beta virt. eigenvalues -- 1.35979 1.36518 1.37932 1.38008 1.38447 Beta virt. eigenvalues -- 1.39225 1.40397 1.41215 1.41669 1.41900 Beta virt. eigenvalues -- 1.42631 1.43851 1.44569 1.45615 1.45824 Beta virt. eigenvalues -- 1.46927 1.47620 1.48819 1.49228 1.49911 Beta virt. eigenvalues -- 1.50941 1.51281 1.52066 1.52855 1.53247 Beta virt. eigenvalues -- 1.54394 1.55360 1.56142 1.56487 1.57326 Beta virt. eigenvalues -- 1.57619 1.58127 1.58781 1.59257 1.59788 Beta virt. eigenvalues -- 1.60433 1.60491 1.61387 1.61878 1.62661 Beta virt. eigenvalues -- 1.62977 1.63294 1.64063 1.64675 1.65538 Beta virt. eigenvalues -- 1.66133 1.67198 1.68035 1.68681 1.68965 Beta virt. eigenvalues -- 1.70122 1.70653 1.71485 1.72716 1.72831 Beta virt. eigenvalues -- 1.74223 1.75172 1.75686 1.75773 1.76251 Beta virt. eigenvalues -- 1.77301 1.77926 1.78975 1.79576 1.80086 Beta virt. eigenvalues -- 1.81317 1.81455 1.82223 1.83250 1.84012 Beta virt. eigenvalues -- 1.84963 1.85914 1.86449 1.87374 1.88363 Beta virt. eigenvalues -- 1.89574 1.90326 1.90763 1.91768 1.92203 Beta virt. eigenvalues -- 1.93951 1.94453 1.95496 1.95934 1.96783 Beta virt. eigenvalues -- 1.98735 1.99262 1.99736 2.01452 2.02415 Beta virt. eigenvalues -- 2.02858 2.04696 2.05227 2.05520 2.06945 Beta virt. eigenvalues -- 2.07384 2.08713 2.08969 2.09903 2.11163 Beta virt. eigenvalues -- 2.11716 2.12260 2.12715 2.14064 2.16276 Beta virt. eigenvalues -- 2.16572 2.17157 2.18114 2.19321 2.19998 Beta virt. eigenvalues -- 2.20735 2.23499 2.23891 2.24844 2.25482 Beta virt. eigenvalues -- 2.26023 2.26635 2.29330 2.29582 2.31198 Beta virt. eigenvalues -- 2.33721 2.34646 2.35444 2.36414 2.37214 Beta virt. eigenvalues -- 2.39319 2.41143 2.41332 2.41651 2.42083 Beta virt. eigenvalues -- 2.45203 2.46090 2.47491 2.49128 2.50226 Beta virt. eigenvalues -- 2.51866 2.54521 2.55743 2.56619 2.58269 Beta virt. eigenvalues -- 2.59058 2.60712 2.62701 2.65254 2.66480 Beta virt. eigenvalues -- 2.68044 2.69153 2.71392 2.73562 2.74077 Beta virt. eigenvalues -- 2.76569 2.77285 2.79397 2.81789 2.84079 Beta virt. eigenvalues -- 2.85774 2.88064 2.89248 2.93450 2.95563 Beta virt. eigenvalues -- 2.97520 2.98458 2.99343 3.00802 3.02847 Beta virt. eigenvalues -- 3.03766 3.06755 3.08253 3.11194 3.11912 Beta virt. eigenvalues -- 3.14451 3.17145 3.19617 3.20210 3.21954 Beta virt. eigenvalues -- 3.23922 3.24448 3.27086 3.28381 3.28947 Beta virt. eigenvalues -- 3.29345 3.32357 3.33274 3.34663 3.36056 Beta virt. eigenvalues -- 3.36982 3.37877 3.39264 3.40407 3.42685 Beta virt. eigenvalues -- 3.43313 3.44045 3.45651 3.46154 3.47610 Beta virt. eigenvalues -- 3.48808 3.49281 3.50596 3.51531 3.53721 Beta virt. eigenvalues -- 3.54493 3.55120 3.56928 3.57842 3.58241 Beta virt. eigenvalues -- 3.58409 3.59432 3.60211 3.61537 3.64313 Beta virt. eigenvalues -- 3.64816 3.65243 3.65926 3.66787 3.68745 Beta virt. eigenvalues -- 3.68887 3.70245 3.71985 3.72685 3.73109 Beta virt. eigenvalues -- 3.74179 3.75049 3.77303 3.77833 3.79272 Beta virt. eigenvalues -- 3.80130 3.81261 3.81562 3.82858 3.84224 Beta virt. eigenvalues -- 3.85916 3.87468 3.88871 3.89611 3.90777 Beta virt. eigenvalues -- 3.91624 3.92219 3.94917 3.95950 3.96407 Beta virt. eigenvalues -- 3.97938 3.98976 4.00499 4.02229 4.02451 Beta virt. eigenvalues -- 4.03688 4.04357 4.05102 4.05765 4.07542 Beta virt. eigenvalues -- 4.08459 4.10339 4.11400 4.12502 4.12877 Beta virt. eigenvalues -- 4.14434 4.15479 4.16291 4.17900 4.18764 Beta virt. eigenvalues -- 4.20030 4.20379 4.21857 4.23831 4.24575 Beta virt. eigenvalues -- 4.25300 4.26569 4.28628 4.29508 4.30960 Beta virt. eigenvalues -- 4.34058 4.35716 4.37275 4.39058 4.39600 Beta virt. eigenvalues -- 4.41790 4.42407 4.43877 4.44570 4.45624 Beta virt. eigenvalues -- 4.47107 4.49027 4.50116 4.51177 4.52362 Beta virt. eigenvalues -- 4.54819 4.55710 4.56795 4.58517 4.59854 Beta virt. eigenvalues -- 4.60530 4.62098 4.62525 4.63573 4.65583 Beta virt. eigenvalues -- 4.66864 4.68077 4.70739 4.72138 4.72321 Beta virt. eigenvalues -- 4.73945 4.75283 4.76531 4.79237 4.80045 Beta virt. eigenvalues -- 4.81058 4.81441 4.82565 4.87827 4.88660 Beta virt. eigenvalues -- 4.89764 4.90789 4.94108 4.95064 4.97172 Beta virt. eigenvalues -- 4.97875 4.98558 5.00290 5.00824 5.02843 Beta virt. eigenvalues -- 5.03746 5.04930 5.05542 5.06700 5.09683 Beta virt. eigenvalues -- 5.10265 5.11775 5.12684 5.14161 5.14320 Beta virt. eigenvalues -- 5.15537 5.18109 5.19643 5.20651 5.21442 Beta virt. eigenvalues -- 5.21631 5.23102 5.25766 5.26403 5.27894 Beta virt. eigenvalues -- 5.28703 5.30112 5.31240 5.32461 5.33323 Beta virt. eigenvalues -- 5.37378 5.37801 5.38423 5.41379 5.42290 Beta virt. eigenvalues -- 5.45211 5.47878 5.48985 5.52414 5.54219 Beta virt. eigenvalues -- 5.56945 5.58006 5.58180 5.60395 5.62359 Beta virt. eigenvalues -- 5.65522 5.66563 5.67885 5.74098 5.77364 Beta virt. eigenvalues -- 5.83312 5.84934 5.86530 5.87290 5.88573 Beta virt. eigenvalues -- 5.89422 5.91346 5.92991 5.95974 5.97005 Beta virt. eigenvalues -- 5.99828 6.01910 6.03960 6.08227 6.09878 Beta virt. eigenvalues -- 6.11529 6.13412 6.30093 6.32910 6.34737 Beta virt. eigenvalues -- 6.39436 6.46715 6.48193 6.53023 6.55511 Beta virt. eigenvalues -- 6.57852 6.59091 6.61200 6.62872 6.63623 Beta virt. eigenvalues -- 6.66932 6.68532 6.71415 6.74051 6.75634 Beta virt. eigenvalues -- 6.78791 6.79579 6.83171 6.86905 6.92855 Beta virt. eigenvalues -- 6.99610 7.04470 7.05510 7.09645 7.10866 Beta virt. eigenvalues -- 7.12060 7.15692 7.19921 7.22801 7.29713 Beta virt. eigenvalues -- 7.31890 7.41109 7.45778 7.47016 7.56623 Beta virt. eigenvalues -- 7.57677 7.71145 7.79924 7.87028 7.95445 Beta virt. eigenvalues -- 8.21658 8.47455 8.63788 15.10903 15.34178 Beta virt. eigenvalues -- 16.21211 17.46325 17.71583 17.75810 18.10195 Beta virt. eigenvalues -- 18.36493 19.48494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.002701 0.443074 0.498801 0.397182 -0.695975 -0.000703 2 H 0.443074 0.376134 0.001311 -0.022475 -0.088592 0.003060 3 H 0.498801 0.001311 0.425852 -0.009313 -0.092859 -0.027215 4 H 0.397182 -0.022475 -0.009313 0.436356 -0.033617 -0.011868 5 C -0.695975 -0.088592 -0.092859 -0.033617 6.431896 -0.419663 6 C -0.000703 0.003060 -0.027215 -0.011868 -0.419663 6.795270 7 H 0.008934 -0.005779 0.012376 -0.000721 0.076780 0.119948 8 H -0.117235 0.001676 -0.053573 -0.004024 -0.194299 0.558494 9 C -0.026873 0.009785 0.000586 -0.003638 -0.014519 -0.148879 10 H -0.000300 0.002249 -0.000969 -0.000784 0.031003 -0.058786 11 C -0.011970 -0.001924 0.000355 0.000064 -0.015540 -0.018626 12 H -0.001467 -0.000197 -0.000398 0.000120 -0.001916 0.015031 13 H 0.000848 0.000022 0.000124 0.000002 -0.005721 -0.002871 14 H -0.001806 -0.000301 0.000415 -0.000077 0.015633 -0.036184 15 C -0.061356 -0.011408 -0.003307 -0.026795 -0.347240 -0.173249 16 H 0.023454 -0.000828 0.001658 -0.001512 -0.149295 -0.038233 17 H -0.029749 0.000577 -0.003863 0.000270 0.057080 0.006052 18 H -0.035904 -0.000974 -0.002445 -0.018805 -0.043459 0.008971 19 O 0.007501 0.002151 0.023179 0.023160 -0.907927 0.208970 20 O -0.012649 -0.001696 -0.001273 0.001558 0.029227 0.141136 21 O 0.005446 -0.000861 0.002380 0.000199 0.010596 -0.006212 22 H -0.003671 0.000067 -0.001613 -0.003727 0.007042 0.037248 7 8 9 10 11 12 1 C 0.008934 -0.117235 -0.026873 -0.000300 -0.011970 -0.001467 2 H -0.005779 0.001676 0.009785 0.002249 -0.001924 -0.000197 3 H 0.012376 -0.053573 0.000586 -0.000969 0.000355 -0.000398 4 H -0.000721 -0.004024 -0.003638 -0.000784 0.000064 0.000120 5 C 0.076780 -0.194299 -0.014519 0.031003 -0.015540 -0.001916 6 C 0.119948 0.558494 -0.148879 -0.058786 -0.018626 0.015031 7 H 0.621498 -0.175230 0.000895 -0.034801 0.041495 -0.008532 8 H -0.175230 0.810247 -0.130834 0.055226 -0.101780 0.005942 9 C 0.000895 -0.130834 6.018883 0.382693 -0.388299 -0.007889 10 H -0.034801 0.055226 0.382693 0.627404 -0.187643 0.006850 11 C 0.041495 -0.101780 -0.388299 -0.187643 6.551292 0.381213 12 H -0.008532 0.005942 -0.007889 0.006850 0.381213 0.369486 13 H -0.000961 -0.010008 -0.049853 -0.044175 0.449616 -0.018261 14 H 0.015239 -0.041796 -0.032258 -0.016487 0.439485 -0.004976 15 C 0.009074 0.027868 -0.058924 -0.011011 0.000387 0.004348 16 H 0.004713 0.000946 -0.029464 -0.003928 -0.000706 0.001113 17 H -0.016499 0.008142 0.000629 0.000305 -0.000652 0.000612 18 H 0.001815 0.003863 0.010305 0.001808 -0.000112 -0.000188 19 O -0.014378 0.009143 0.034405 0.003821 -0.006369 0.000305 20 O 0.001368 -0.000056 -0.271803 -0.081645 0.070990 -0.009897 21 O 0.003459 -0.002723 -0.003967 -0.044118 -0.004240 0.001239 22 H -0.003454 0.010787 -0.020810 0.018774 0.003409 -0.000021 13 14 15 16 17 18 1 C 0.000848 -0.001806 -0.061356 0.023454 -0.029749 -0.035904 2 H 0.000022 -0.000301 -0.011408 -0.000828 0.000577 -0.000974 3 H 0.000124 0.000415 -0.003307 0.001658 -0.003863 -0.002445 4 H 0.000002 -0.000077 -0.026795 -0.001512 0.000270 -0.018805 5 C -0.005721 0.015633 -0.347240 -0.149295 0.057080 -0.043459 6 C -0.002871 -0.036184 -0.173249 -0.038233 0.006052 0.008971 7 H -0.000961 0.015239 0.009074 0.004713 -0.016499 0.001815 8 H -0.010008 -0.041796 0.027868 0.000946 0.008142 0.003863 9 C -0.049853 -0.032258 -0.058924 -0.029464 0.000629 0.010305 10 H -0.044175 -0.016487 -0.011011 -0.003928 0.000305 0.001808 11 C 0.449616 0.439485 0.000387 -0.000706 -0.000652 -0.000112 12 H -0.018261 -0.004976 0.004348 0.001113 0.000612 -0.000188 13 H 0.419993 -0.002292 -0.001685 -0.000514 -0.000151 -0.000030 14 H -0.002292 0.403102 -0.000729 -0.000536 -0.000470 0.000117 15 C -0.001685 -0.000729 6.599952 0.467253 0.346051 0.467112 16 H -0.000514 -0.000536 0.467253 0.423728 -0.029958 -0.009004 17 H -0.000151 -0.000470 0.346051 -0.029958 0.382484 0.001201 18 H -0.000030 0.000117 0.467112 -0.009004 0.001201 0.417531 19 O 0.000459 -0.002741 0.151585 0.023254 -0.000767 -0.014288 20 O 0.029354 0.021268 0.019867 -0.000243 0.001229 -0.001823 21 O -0.000575 -0.004809 0.003678 -0.009348 -0.000071 0.003388 22 H -0.000859 0.000271 0.002461 -0.006483 -0.004236 0.005195 19 20 21 22 1 C 0.007501 -0.012649 0.005446 -0.003671 2 H 0.002151 -0.001696 -0.000861 0.000067 3 H 0.023179 -0.001273 0.002380 -0.001613 4 H 0.023160 0.001558 0.000199 -0.003727 5 C -0.907927 0.029227 0.010596 0.007042 6 C 0.208970 0.141136 -0.006212 0.037248 7 H -0.014378 0.001368 0.003459 -0.003454 8 H 0.009143 -0.000056 -0.002723 0.010787 9 C 0.034405 -0.271803 -0.003967 -0.020810 10 H 0.003821 -0.081645 -0.044118 0.018774 11 C -0.006369 0.070990 -0.004240 0.003409 12 H 0.000305 -0.009897 0.001239 -0.000021 13 H 0.000459 0.029354 -0.000575 -0.000859 14 H -0.002741 0.021268 -0.004809 0.000271 15 C 0.151585 0.019867 0.003678 0.002461 16 H 0.023254 -0.000243 -0.009348 -0.006483 17 H -0.000767 0.001229 -0.000071 -0.004236 18 H -0.014288 -0.001823 0.003388 0.005195 19 O 9.607651 0.019955 -0.176748 -0.043287 20 O 0.019955 8.761646 -0.275759 0.016376 21 O -0.176748 -0.275759 8.877695 0.061674 22 H -0.043287 0.016376 0.061674 0.631272 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.067743 -0.002226 0.011145 0.006990 -0.026235 0.001723 2 H -0.002226 0.011181 -0.004105 -0.002227 0.008201 -0.004571 3 H 0.011145 -0.004105 0.007487 0.002409 -0.019041 0.004804 4 H 0.006990 -0.002227 0.002409 -0.000521 0.000341 -0.000287 5 C -0.026235 0.008201 -0.019041 0.000341 0.037119 0.023140 6 C 0.001723 -0.004571 0.004804 -0.000287 0.023140 -0.018070 7 H 0.005596 -0.003900 0.004305 0.000607 -0.004137 0.019974 8 H -0.005969 0.003219 -0.006404 -0.000944 0.003837 -0.016858 9 C -0.003368 0.002827 -0.002059 -0.000279 -0.010156 -0.003243 10 H -0.001087 0.000045 -0.000125 0.000045 -0.003706 0.004100 11 C -0.000199 -0.000053 -0.000005 0.000028 -0.003316 0.004290 12 H -0.000118 0.000153 -0.000107 -0.000040 0.000808 -0.002685 13 H 0.000080 -0.000040 0.000020 0.000015 0.000206 0.002084 14 H -0.000047 -0.000023 0.000040 0.000017 -0.001426 0.001784 15 C 0.004874 0.005520 -0.002075 -0.002536 0.011974 0.006206 16 H 0.000571 0.000585 -0.000127 -0.000184 0.002456 -0.000671 17 H -0.000471 -0.000620 0.000060 -0.000118 0.003485 -0.000415 18 H -0.001398 0.000944 -0.000711 -0.000719 -0.007478 -0.001554 19 O 0.002996 -0.004702 0.009380 -0.002293 -0.090133 -0.011659 20 O -0.000252 0.000148 -0.000341 -0.000101 -0.001381 0.002016 21 O 0.003229 -0.000910 0.001332 0.000297 0.024792 -0.007870 22 H -0.003197 -0.000064 -0.000653 0.000771 -0.019767 0.011618 7 8 9 10 11 12 1 C 0.005596 -0.005969 -0.003368 -0.001087 -0.000199 -0.000118 2 H -0.003900 0.003219 0.002827 0.000045 -0.000053 0.000153 3 H 0.004305 -0.006404 -0.002059 -0.000125 -0.000005 -0.000107 4 H 0.000607 -0.000944 -0.000279 0.000045 0.000028 -0.000040 5 C -0.004137 0.003837 -0.010156 -0.003706 -0.003316 0.000808 6 C 0.019974 -0.016858 -0.003243 0.004100 0.004290 -0.002685 7 H 0.025348 -0.021773 -0.015665 -0.000822 0.000709 -0.001725 8 H -0.021773 0.032261 0.010119 0.000900 0.000276 0.001121 9 C -0.015665 0.010119 0.014101 0.003658 0.001004 0.002948 10 H -0.000822 0.000900 0.003658 -0.000549 -0.002394 0.000602 11 C 0.000709 0.000276 0.001004 -0.002394 -0.001510 0.000250 12 H -0.001725 0.001121 0.002948 0.000602 0.000250 0.000581 13 H 0.001382 -0.000865 -0.005829 -0.000645 0.000896 -0.001265 14 H -0.000610 0.000983 0.001489 0.000053 -0.001659 0.000865 15 C -0.009531 0.002884 0.004350 0.000017 -0.000515 0.000092 16 H -0.002942 0.000718 0.002512 -0.000723 -0.000212 0.000103 17 H 0.001658 -0.000282 -0.000446 0.001157 0.000080 -0.000090 18 H -0.000768 0.000633 0.001066 -0.000027 -0.000013 0.000034 19 O -0.001859 0.000773 0.013353 0.003674 0.000459 0.000126 20 O -0.001338 0.005046 -0.015201 -0.004759 0.001779 -0.000891 21 O 0.005588 -0.008699 0.001296 0.004819 0.002047 -0.000156 22 H 0.000730 0.001869 -0.003322 -0.003582 -0.002099 -0.000016 13 14 15 16 17 18 1 C 0.000080 -0.000047 0.004874 0.000571 -0.000471 -0.001398 2 H -0.000040 -0.000023 0.005520 0.000585 -0.000620 0.000944 3 H 0.000020 0.000040 -0.002075 -0.000127 0.000060 -0.000711 4 H 0.000015 0.000017 -0.002536 -0.000184 -0.000118 -0.000719 5 C 0.000206 -0.001426 0.011974 0.002456 0.003485 -0.007478 6 C 0.002084 0.001784 0.006206 -0.000671 -0.000415 -0.001554 7 H 0.001382 -0.000610 -0.009531 -0.002942 0.001658 -0.000768 8 H -0.000865 0.000983 0.002884 0.000718 -0.000282 0.000633 9 C -0.005829 0.001489 0.004350 0.002512 -0.000446 0.001066 10 H -0.000645 0.000053 0.000017 -0.000723 0.001157 -0.000027 11 C 0.000896 -0.001659 -0.000515 -0.000212 0.000080 -0.000013 12 H -0.001265 0.000865 0.000092 0.000103 -0.000090 0.000034 13 H 0.002318 -0.000578 -0.000046 0.000003 0.000000 -0.000006 14 H -0.000578 -0.001181 -0.000075 -0.000051 0.000049 -0.000012 15 C -0.000046 -0.000075 -0.005311 -0.000036 -0.004799 0.004936 16 H 0.000003 -0.000051 -0.000036 0.000559 -0.001240 0.001339 17 H 0.000000 0.000049 -0.004799 -0.001240 0.002921 -0.001182 18 H -0.000006 -0.000012 0.004936 0.001339 -0.001182 0.003523 19 O -0.000231 0.000370 -0.008471 -0.000646 -0.000992 0.002779 20 O 0.003543 -0.000290 -0.000354 -0.000250 0.000054 -0.000007 21 O -0.000245 0.000314 -0.002217 -0.000761 -0.000367 -0.000575 22 H -0.000049 -0.000363 0.000116 0.000900 0.000582 -0.000626 19 20 21 22 1 C 0.002996 -0.000252 0.003229 -0.003197 2 H -0.004702 0.000148 -0.000910 -0.000064 3 H 0.009380 -0.000341 0.001332 -0.000653 4 H -0.002293 -0.000101 0.000297 0.000771 5 C -0.090133 -0.001381 0.024792 -0.019767 6 C -0.011659 0.002016 -0.007870 0.011618 7 H -0.001859 -0.001338 0.005588 0.000730 8 H 0.000773 0.005046 -0.008699 0.001869 9 C 0.013353 -0.015201 0.001296 -0.003322 10 H 0.003674 -0.004759 0.004819 -0.003582 11 C 0.000459 0.001779 0.002047 -0.002099 12 H 0.000126 -0.000891 -0.000156 -0.000016 13 H -0.000231 0.003543 -0.000245 -0.000049 14 H 0.000370 -0.000290 0.000314 -0.000363 15 C -0.008471 -0.000354 -0.002217 0.000116 16 H -0.000646 -0.000250 -0.000761 0.000900 17 H -0.000992 0.000054 -0.000367 0.000582 18 H 0.002779 -0.000007 -0.000575 -0.000626 19 O 0.777931 0.004800 -0.070918 0.040112 20 O 0.004800 0.132555 -0.035550 -0.004172 21 O -0.070918 -0.035550 0.338064 0.050223 22 H 0.040112 -0.004172 0.050223 -0.152770 Mulliken charges and spin densities: 1 2 1 C -1.388285 0.060381 2 H 0.294930 0.009382 3 H 0.229792 0.005229 4 H 0.278447 0.001274 5 C 2.351364 -0.070417 6 C -0.951692 0.013857 7 H 0.342761 0.000828 8 H 0.339225 0.002844 9 C 0.729830 -0.000846 10 H 0.354515 0.000651 11 C -1.200443 -0.000156 12 H 0.267484 0.000592 13 H 0.237538 0.000746 14 H 0.249931 -0.000351 15 C -1.403932 0.005004 16 H 0.333933 0.001904 17 H 0.281784 -0.000975 18 H 0.205727 0.000179 19 O -0.949037 0.664849 20 O -0.457131 0.085053 21 O -0.440325 0.303732 22 H 0.293586 -0.083759 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.585116 0.076266 5 C 2.351364 -0.070417 6 C -0.269706 0.017530 9 C 1.084345 -0.000195 11 C -0.445490 0.000831 15 C -0.582489 0.006111 19 O -0.949037 0.664849 20 O -0.457131 0.085053 21 O -0.146739 0.219973 Electronic spatial extent (au): = 1311.6472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6255 Y= -3.4589 Z= 1.1778 Tot= 3.7070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8816 YY= -58.5303 ZZ= -56.2392 XY= 1.7591 XZ= -0.4512 YZ= 0.8984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6687 YY= -1.9799 ZZ= 0.3112 XY= 1.7591 XZ= -0.4512 YZ= 0.8984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9097 YYY= 5.6854 ZZZ= -4.1596 XYY= 0.7701 XXY= -3.8660 XXZ= 2.3696 XZZ= -2.7622 YZZ= 1.9378 YYZ= 0.3265 XYZ= 0.7901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.1866 YYYY= -441.6703 ZZZZ= -249.2195 XXXY= 2.5638 XXXZ= -7.6685 YYYX= -1.1756 YYYZ= -11.2176 ZZZX= -3.3497 ZZZY= 0.7955 XXYY= -252.3046 XXZZ= -213.4936 YYZZ= -113.4014 XXYZ= 4.0652 YYXZ= 2.1873 ZZXY= -2.2858 N-N= 5.180804429275D+02 E-N=-2.116217123012D+03 KE= 4.592885090359D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03679 41.35583 14.75679 13.79482 2 H(1) 0.00574 25.65956 9.15597 8.55911 3 H(1) -0.00078 -3.50854 -1.25193 -1.17032 4 H(1) -0.00057 -2.56602 -0.91562 -0.85593 5 C(13) -0.01764 -19.83084 -7.07614 -6.61486 6 C(13) 0.02263 25.43622 9.07627 8.48461 7 H(1) 0.00200 8.95196 3.19428 2.98605 8 H(1) -0.00019 -0.86336 -0.30807 -0.28799 9 C(13) -0.00128 -1.43573 -0.51230 -0.47891 10 H(1) 0.00111 4.97921 1.77671 1.66089 11 C(13) -0.00092 -1.03167 -0.36813 -0.34413 12 H(1) -0.00007 -0.30432 -0.10859 -0.10151 13 H(1) 0.00015 0.68291 0.24368 0.22780 14 H(1) -0.00003 -0.12230 -0.04364 -0.04079 15 C(13) 0.00232 2.60959 0.93117 0.87047 16 H(1) 0.00001 0.04931 0.01759 0.01645 17 H(1) -0.00029 -1.31651 -0.46976 -0.43914 18 H(1) -0.00011 -0.50417 -0.17990 -0.16817 19 O(17) 0.00258 -1.56261 -0.55758 -0.52123 20 O(17) 0.01676 -10.15761 -3.62449 -3.38821 21 O(17) -0.02839 17.21223 6.14175 5.74138 22 H(1) -0.02536 -113.33467 -40.44063 -37.80438 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010648 0.026610 -0.037257 2 Atom -0.003892 0.006361 -0.002469 3 Atom -0.006302 0.003612 0.002690 4 Atom 0.012781 -0.002881 -0.009900 5 Atom 0.002358 0.005673 -0.008032 6 Atom -0.013012 0.029815 -0.016803 7 Atom -0.002594 0.005220 -0.002626 8 Atom -0.002121 0.005635 -0.003515 9 Atom -0.001001 0.007132 -0.006131 10 Atom -0.002026 0.000667 0.001359 11 Atom 0.001148 0.001809 -0.002957 12 Atom -0.000037 0.001415 -0.001378 13 Atom 0.001589 0.000401 -0.001991 14 Atom 0.000526 0.001536 -0.002063 15 Atom -0.009487 -0.008768 0.018254 16 Atom -0.003766 -0.005344 0.009110 17 Atom -0.002737 -0.000097 0.002833 18 Atom -0.000106 -0.004900 0.005007 19 Atom 1.216763 -0.971995 -0.244768 20 Atom 0.264621 -0.188528 -0.076092 21 Atom 0.698147 -0.259134 -0.439013 22 Atom 0.139265 -0.064751 -0.074513 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.060298 -0.017319 0.019890 2 Atom -0.003218 -0.000865 -0.005600 3 Atom -0.006277 -0.003083 0.008121 4 Atom -0.005249 0.000094 -0.000789 5 Atom -0.014628 -0.019136 -0.010802 6 Atom 0.011232 -0.000480 0.003095 7 Atom 0.001428 -0.000741 -0.003400 8 Atom 0.004246 0.001674 0.005259 9 Atom 0.003983 -0.001864 -0.005576 10 Atom 0.002029 -0.003215 -0.006417 11 Atom 0.001981 -0.000713 -0.000714 12 Atom 0.001764 -0.000619 -0.000813 13 Atom 0.002794 -0.001016 -0.000699 14 Atom 0.002595 0.000610 0.001040 15 Atom -0.001737 0.006588 -0.004756 16 Atom -0.001717 0.001015 -0.002678 17 Atom -0.001462 0.001349 -0.003838 18 Atom -0.000998 0.006487 -0.001114 19 Atom -0.863390 -1.603908 0.554095 20 Atom -0.179689 -0.306755 0.073980 21 Atom -0.800139 -0.610785 0.355044 22 Atom -0.091187 -0.091434 0.022548 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0429 -5.763 -2.057 -1.922 0.0559 -0.2294 0.9717 1 C(13) Bbb -0.0422 -5.661 -2.020 -1.888 0.7628 0.6378 0.1066 Bcc 0.0851 11.424 4.077 3.811 -0.6442 0.7353 0.2106 Baa -0.0070 -3.716 -1.326 -1.240 0.6287 0.4254 0.6509 2 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 0.7545 -0.1310 -0.6431 Bcc 0.0096 5.101 1.820 1.701 -0.1883 0.8955 -0.4034 Baa -0.0094 -5.027 -1.794 -1.677 0.8699 0.4826 -0.1022 3 H(1) Bbb -0.0041 -2.207 -0.788 -0.736 0.3737 -0.5096 0.7750 Bcc 0.0136 7.234 2.581 2.413 -0.3219 0.7124 0.6236 Baa -0.0100 -5.335 -1.904 -1.780 0.0256 0.1287 0.9914 4 H(1) Bbb -0.0044 -2.338 -0.834 -0.780 0.2906 0.9479 -0.1306 Bcc 0.0144 7.673 2.738 2.560 0.9565 -0.2914 0.0132 Baa -0.0311 -4.172 -1.489 -1.391 0.5829 0.4338 0.6871 5 C(13) Bbb 0.0107 1.439 0.514 0.480 0.2332 0.7207 -0.6529 Bcc 0.0204 2.732 0.975 0.911 0.7784 -0.5407 -0.3189 Baa -0.0177 -2.378 -0.848 -0.793 0.5003 -0.1734 0.8483 6 C(13) Bbb -0.0150 -2.017 -0.720 -0.673 0.8327 -0.1722 -0.5263 Bcc 0.0328 4.395 1.568 1.466 0.2374 0.9697 0.0583 Baa -0.0039 -2.096 -0.748 -0.699 0.1759 0.3186 0.9314 7 H(1) Bbb -0.0028 -1.511 -0.539 -0.504 0.9699 -0.2179 -0.1087 Bcc 0.0068 3.607 1.287 1.203 0.1683 0.9225 -0.3474 Baa -0.0059 -3.166 -1.130 -1.056 0.1013 -0.4422 0.8912 8 H(1) Bbb -0.0038 -2.051 -0.732 -0.684 0.9283 -0.2802 -0.2445 Bcc 0.0098 5.217 1.861 1.740 0.3578 0.8520 0.3821 Baa -0.0082 -1.099 -0.392 -0.367 0.0635 0.3267 0.9430 9 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.9352 -0.3493 0.0580 Bcc 0.0108 1.448 0.517 0.483 0.3484 0.8782 -0.3277 Baa -0.0056 -3.003 -1.072 -1.002 0.2786 0.6401 0.7160 10 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 0.9025 -0.4294 0.0327 Bcc 0.0087 4.662 1.663 1.555 -0.3284 -0.6371 0.6973 Baa -0.0031 -0.418 -0.149 -0.139 0.1215 0.0944 0.9881 11 C(13) Bbb -0.0005 -0.071 -0.025 -0.024 0.7576 -0.6519 -0.0309 Bcc 0.0036 0.488 0.174 0.163 0.6413 0.7524 -0.1507 Baa -0.0016 -0.871 -0.311 -0.291 0.2480 0.1130 0.9622 12 H(1) Bbb -0.0012 -0.646 -0.230 -0.215 0.8017 -0.5816 -0.1383 Bcc 0.0028 1.517 0.541 0.506 0.5439 0.8056 -0.2348 Baa -0.0023 -1.206 -0.430 -0.402 0.2935 -0.0575 0.9542 13 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 -0.5749 0.7869 0.2243 Bcc 0.0041 2.188 0.781 0.730 0.7638 0.6144 -0.1979 Baa -0.0023 -1.252 -0.447 -0.418 0.0708 -0.3018 0.9507 14 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.7826 -0.5742 -0.2406 Bcc 0.0039 2.088 0.745 0.696 0.6185 0.7611 0.1956 Baa -0.0112 -1.507 -0.538 -0.503 0.9190 0.3661 -0.1463 15 C(13) Bbb -0.0094 -1.258 -0.449 -0.419 -0.3271 0.9152 0.2356 Bcc 0.0206 2.764 0.986 0.922 0.2201 -0.1686 0.9608 Baa -0.0066 -3.547 -1.265 -1.183 0.4777 0.8707 0.1172 16 H(1) Bbb -0.0031 -1.638 -0.585 -0.546 0.8731 -0.4557 -0.1730 Bcc 0.0097 5.185 1.850 1.729 0.0972 -0.1850 0.9779 Baa -0.0034 -1.833 -0.654 -0.611 0.8318 0.5348 0.1485 17 H(1) Bbb -0.0025 -1.322 -0.472 -0.441 -0.5099 0.6305 0.5852 Bcc 0.0059 3.155 1.126 1.052 0.2194 -0.5625 0.7972 Baa -0.0051 -2.731 -0.974 -0.911 0.3142 0.9443 -0.0974 18 H(1) Bbb -0.0045 -2.378 -0.849 -0.793 0.7659 -0.3128 -0.5618 Bcc 0.0096 5.109 1.823 1.704 0.5610 -0.1019 0.8215 Baa -1.2767 92.384 32.965 30.816 0.5748 0.1752 0.7993 19 O(17) Bbb -1.2708 91.956 32.812 30.673 0.1327 0.9439 -0.3023 Bcc 2.5476 -184.340 -65.777 -61.489 0.8075 -0.2798 -0.5193 Baa -0.2768 20.033 7.148 6.682 0.5377 0.5869 0.6053 20 O(17) Bbb -0.2222 16.079 5.737 5.363 -0.1184 0.7634 -0.6350 Bcc 0.4991 -36.111 -12.885 -12.045 0.8348 -0.2698 -0.4799 Baa -0.7177 51.934 18.531 17.323 0.2327 0.8159 -0.5293 21 O(17) Bbb -0.7026 50.838 18.140 16.958 0.5344 0.3474 0.7705 Bcc 1.4203 -102.771 -36.671 -34.281 0.8125 -0.4622 -0.3552 Baa -0.1140 -60.848 -21.712 -20.297 0.4452 0.4771 0.7577 22 H(1) Bbb -0.0913 -48.713 -17.382 -16.249 0.0965 0.8158 -0.5703 Bcc 0.2053 109.561 39.094 36.546 0.8902 -0.3270 -0.3172 --------------------------------------------------------------------------------- 1\1\GINC-NODE121\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\29-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M003\\0,2\C,2.3947698412,-0.9042919038,-0.7056776175\H,2.526367525,-1 .8742068171,-0.2245152688\H,2.176697146,-1.0572639688,-1.7611890807\H, 3.3203041696,-0.3382667937,-0.6144696828\C,1.2416310375,-0.1568491669, -0.0179399483\C,-0.0570041526,-0.970196878,-0.210214528\H,0.0788890379 ,-1.9303049148,0.2935010967\H,-0.1785486278,-1.1741742964,-1.276627167 6\C,-1.3573408967,-0.3639097106,0.3051538408\H,-1.2861780947,-0.125976 3662,1.3689502792\C,-2.5436405493,-1.2703124438,0.0484963259\H,-2.4049 62295,-2.2188099681,0.5658308801\H,-3.4615406843,-0.8084359149,0.40745 22153\H,-2.6486428344,-1.4721030571,-1.017700666\C,1.5746104552,0.0715 501104,1.4575645916\H,0.8093853075,0.6811289088,1.9350195353\H,1.65040 67954,-0.8770503636,1.9906150258\H,2.5256413593,0.5955798117,1.5420046 154\O,1.1761090419,1.0597613852,-0.701834997\O,-1.6555521792,0.8577952 972,-0.3857997037\O,-0.839990135,1.8599687758,0.0918006829\H,0.0953267 327,1.701618275,-0.4214064284\\Version=EM64L-G09RevD.01\State=2-A\HF=- 462.0070369\S2=0.758111\S2-1=0.\S2A=0.750034\RMSD=7.900e-09\RMSF=2.212 e-06\Dipole=0.2509986,-1.3641876,0.4506744\Quadrupole=1.2325789,-1.478 9803,0.2464014,1.3186776,-0.3322804,0.6449005\PG=C01 [X(C6H13O3)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 5 days 9 hours 12 minutes 45.4 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 05:35:51 2018. 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: "42-mha-16ooh-ts03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.3947698412,-0.9042919038,-0.7056776175 H,0,2.526367525,-1.8742068171,-0.2245152688 H,0,2.176697146,-1.0572639688,-1.7611890807 H,0,3.3203041696,-0.3382667937,-0.6144696828 C,0,1.2416310375,-0.1568491669,-0.0179399483 C,0,-0.0570041526,-0.970196878,-0.210214528 H,0,0.0788890379,-1.9303049148,0.2935010967 H,0,-0.1785486278,-1.1741742964,-1.2766271676 C,0,-1.3573408967,-0.3639097106,0.3051538408 H,0,-1.2861780947,-0.1259763662,1.3689502792 C,0,-2.5436405493,-1.2703124438,0.0484963259 H,0,-2.404962295,-2.2188099681,0.5658308801 H,0,-3.4615406843,-0.8084359149,0.4074522153 H,0,-2.6486428344,-1.4721030571,-1.017700666 C,0,1.5746104552,0.0715501104,1.4575645916 H,0,0.8093853075,0.6811289088,1.9350195353 H,0,1.6504067954,-0.8770503636,1.9906150258 H,0,2.5256413593,0.5955798117,1.5420046154 O,0,1.1761090419,1.0597613852,-0.701834997 O,0,-1.6555521792,0.8577952972,-0.3857997037 O,0,-0.839990135,1.8599687758,0.0918006829 H,0,0.0953267327,1.701618275,-0.4214064284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5367 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5443 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5298 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.3972 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5148 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4349 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0907 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.3775 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0786 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0842 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8326 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.0049 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9402 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6077 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.338 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.6103 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 109.9352 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.8666 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.4427 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.991 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.6292 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5048 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2648 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.7568 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.4426 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.4383 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.0193 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.1164 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.8843 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 110.6767 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.2631 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 107.2787 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 105.3735 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.9287 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5259 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6022 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6774 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3952 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6538 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.7093 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8946 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6751 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7529 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.0819 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6554 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 109.2341 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 103.983 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.3456 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.0648 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.4605 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.5857 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.004 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -60.6083 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.1967 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.3929 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.0028 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 62.9962 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -52.7936 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -175.5996 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -58.897 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -174.6868 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 62.5071 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.5782 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 60.7884 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.0177 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.6848 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -64.504 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 55.504 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -64.1775 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 56.6337 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.6417 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 60.5464 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -178.6424 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -58.6344 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -56.2593 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -179.9853 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 62.8235 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 65.1791 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -58.5469 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -175.7381 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -179.1898 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 57.0842 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -60.107 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 61.1163 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -178.9186 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -58.5467 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -63.0881 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 56.877 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 177.2489 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -178.5473 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) -58.5822 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) 61.7897 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -75.9285 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 45.4481 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 162.944 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 80.2153 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 2.394770 -0.904292 -0.705678 2 1 0 2.526368 -1.874207 -0.224515 3 1 0 2.176697 -1.057264 -1.761189 4 1 0 3.320304 -0.338267 -0.614470 5 6 0 1.241631 -0.156849 -0.017940 6 6 0 -0.057004 -0.970197 -0.210215 7 1 0 0.078889 -1.930305 0.293501 8 1 0 -0.178549 -1.174174 -1.276627 9 6 0 -1.357341 -0.363910 0.305154 10 1 0 -1.286178 -0.125976 1.368950 11 6 0 -2.543641 -1.270312 0.048496 12 1 0 -2.404962 -2.218810 0.565831 13 1 0 -3.461541 -0.808436 0.407452 14 1 0 -2.648643 -1.472103 -1.017701 15 6 0 1.574610 0.071550 1.457565 16 1 0 0.809385 0.681129 1.935020 17 1 0 1.650407 -0.877050 1.990615 18 1 0 2.525641 0.595580 1.542005 19 8 0 1.176109 1.059761 -0.701835 20 8 0 -1.655552 0.857795 -0.385800 21 8 0 -0.839990 1.859969 0.091801 22 1 0 0.095327 1.701618 -0.421406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 H 1.088605 1.775114 0.000000 4 H 1.088723 1.772431 1.771937 0.000000 5 C 1.536679 2.154655 2.173479 2.170171 0.000000 6 C 2.502204 2.737014 2.720758 3.459620 1.544331 7 H 2.722933 2.502327 3.063454 3.723677 2.143387 8 H 2.649677 2.985558 2.407416 3.657754 2.153173 9 C 3.923280 4.200564 4.152100 4.767256 2.627150 10 H 4.296421 4.486752 4.759892 5.019831 2.883442 11 C 5.009056 5.113140 5.059836 5.974452 3.946200 12 H 5.136353 5.006137 5.268379 6.140703 4.229671 13 H 5.961931 6.114760 6.046044 6.874504 4.767111 14 H 5.084858 5.250863 4.899875 6.089048 4.226541 15 C 2.510885 2.742481 3.463684 2.740205 1.529757 16 H 3.464143 3.760500 4.307379 3.720723 2.168662 17 H 2.797287 2.582330 3.792821 3.140909 2.172575 18 H 2.705331 3.036518 3.710087 2.480714 2.155982 19 O 2.311418 3.264843 2.570059 2.561189 1.397192 20 O 4.428587 4.997830 4.499476 5.122695 3.091682 21 O 4.329062 5.037508 4.587398 4.758057 2.900473 22 H 3.486978 4.328424 3.706555 3.820849 2.220518 6 7 8 9 10 6 C 0.000000 7 H 1.092705 0.000000 8 H 1.092527 1.761622 0.000000 9 C 1.524488 2.125203 2.132630 0.000000 10 H 2.171943 2.505115 3.053628 1.092401 0.000000 11 C 2.518007 2.715378 2.712721 1.514842 2.152746 12 H 2.770233 2.515336 3.072919 2.146187 2.505321 13 H 3.463892 3.715672 3.707819 2.153073 2.474355 14 H 2.760532 3.060822 2.501434 2.155342 3.060142 15 C 2.555169 2.756746 3.478678 3.180254 2.868969 16 H 2.842453 3.169826 3.838338 2.905731 2.315867 17 H 2.787038 2.541497 3.756093 3.485777 3.094206 18 H 3.491703 3.731682 4.288281 4.186642 3.883369 19 O 2.425487 3.336927 2.675061 3.075587 3.428846 20 O 2.434695 3.353094 2.665336 1.434890 2.045334 21 O 2.951968 3.905278 3.393541 2.293209 2.402951 22 H 2.684474 3.701652 3.012738 2.627649 2.907582 11 12 13 14 15 11 C 0.000000 12 H 1.089272 0.000000 13 H 1.088448 1.769349 0.000000 14 H 1.090193 1.767632 1.769836 0.000000 15 C 4.554784 4.677386 5.219189 5.132803 0.000000 16 H 4.313916 4.540523 4.774209 5.031195 1.088632 17 H 4.638590 4.502927 5.351927 5.280708 1.090748 18 H 5.604439 5.760604 6.253385 6.131934 1.089127 19 O 4.452952 5.017976 5.121374 4.597699 2.407981 20 O 2.346520 3.306466 2.582086 2.610355 3.801332 21 O 3.564121 4.394346 3.754004 3.950306 3.300613 22 H 4.002166 4.753508 4.431556 4.237622 2.894121 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.762758 1.770855 0.000000 19 O 2.689024 3.350446 2.659233 0.000000 20 O 3.390181 4.425653 4.611677 2.856392 0.000000 21 O 2.739992 4.159188 3.876757 2.309728 1.377532 22 H 2.665337 3.858193 3.314322 1.287909 1.943935 21 22 21 O 0.000000 22 H 1.078552 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395824 -0.909958 -0.683693 2 1 0 2.522864 -1.876115 -0.193825 3 1 0 2.184500 -1.071193 -1.739347 4 1 0 3.321541 -0.344480 -0.590964 5 6 0 1.239239 -0.155380 -0.009671 6 6 0 -0.059256 -0.968482 -0.203922 7 1 0 0.071945 -1.924655 0.308447 8 1 0 -0.174054 -1.180941 -1.269426 9 6 0 -1.362100 -0.356251 0.297912 10 1 0 -1.297617 -0.109790 1.360191 11 6 0 -2.547970 -1.263082 0.040778 12 1 0 -2.414057 -2.207538 0.566690 13 1 0 -3.467559 -0.797051 0.389905 14 1 0 -2.646224 -1.473375 -1.024418 15 6 0 1.562803 0.084531 1.466101 16 1 0 0.795314 0.699012 1.933532 17 1 0 1.633732 -0.859815 2.007313 18 1 0 2.514001 0.607926 1.552572 19 8 0 1.179960 1.055729 -0.703825 20 8 0 -1.654008 0.860213 -0.404878 21 8 0 -0.840189 1.865112 0.069960 22 1 0 0.098266 1.701320 -0.435756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3877298 1.2163794 1.0063284 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0952364602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.0804429275 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-ts03-avtz.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 = 0.7581 S= 0.5040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.007036941 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12563356D+03 **** Warning!!: The largest beta MO coefficient is 0.12281509D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.17D+02 6.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.94D+01 4.17D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D+00 1.91D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.52D-02 2.53D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 3.48D-04 2.30D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 4.63D-06 1.84D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 5.17D-08 1.27D-05. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 4.72D-10 1.24D-06. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 4.26D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.78D-14 9.17D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.03D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 519 with 69 vectors. Isotropic polarizability for W= 0.000000 102.91 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32952 -19.32100 -19.28716 -10.35936 -10.35228 Alpha occ. eigenvalues -- -10.29675 -10.29062 -10.28862 -10.27948 -1.26400 Alpha occ. eigenvalues -- -1.13805 -1.01318 -0.90064 -0.86844 -0.80321 Alpha occ. eigenvalues -- -0.80101 -0.71351 -0.66847 -0.64224 -0.59725 Alpha occ. eigenvalues -- -0.58045 -0.56940 -0.53853 -0.53585 -0.51424 Alpha occ. eigenvalues -- -0.50061 -0.49348 -0.48277 -0.46905 -0.46858 Alpha occ. eigenvalues -- -0.46252 -0.45604 -0.43610 -0.39683 -0.37893 Alpha occ. eigenvalues -- -0.37239 -0.36033 Alpha virt. eigenvalues -- 0.02636 0.03353 0.03591 0.04283 0.05141 Alpha virt. eigenvalues -- 0.05341 0.05776 0.06103 0.06517 0.07487 Alpha virt. eigenvalues -- 0.07726 0.08043 0.09575 0.10655 0.10804 Alpha virt. eigenvalues -- 0.10978 0.11144 0.11779 0.11880 0.12581 Alpha virt. eigenvalues -- 0.12684 0.13466 0.13922 0.14079 0.14275 Alpha virt. eigenvalues -- 0.14366 0.15048 0.15213 0.15879 0.16642 Alpha virt. eigenvalues -- 0.17055 0.17441 0.18168 0.18445 0.19181 Alpha virt. eigenvalues -- 0.19610 0.20148 0.20816 0.21633 0.22054 Alpha virt. eigenvalues -- 0.22683 0.22999 0.23512 0.24065 0.24121 Alpha virt. eigenvalues -- 0.24661 0.25123 0.25676 0.26096 0.26553 Alpha virt. eigenvalues -- 0.27246 0.27383 0.27453 0.28497 0.28677 Alpha virt. eigenvalues -- 0.29410 0.29684 0.30176 0.30434 0.31238 Alpha virt. eigenvalues -- 0.31877 0.32040 0.32450 0.33360 0.33842 Alpha virt. eigenvalues -- 0.34274 0.34617 0.35568 0.35724 0.35831 Alpha virt. eigenvalues -- 0.36310 0.37134 0.37418 0.37682 0.38701 Alpha virt. eigenvalues -- 0.39134 0.39208 0.39489 0.39661 0.40481 Alpha virt. eigenvalues -- 0.40710 0.41087 0.41763 0.41813 0.42536 Alpha virt. eigenvalues -- 0.42856 0.43110 0.43370 0.43523 0.43770 Alpha virt. eigenvalues -- 0.44586 0.45247 0.45455 0.45685 0.46379 Alpha virt. eigenvalues -- 0.46924 0.47323 0.47427 0.48235 0.48364 Alpha virt. eigenvalues -- 0.48749 0.49413 0.49918 0.50502 0.51186 Alpha virt. eigenvalues -- 0.51607 0.52095 0.52365 0.52954 0.53537 Alpha virt. eigenvalues -- 0.54221 0.54891 0.55178 0.56152 0.56406 Alpha virt. eigenvalues -- 0.56904 0.57632 0.57982 0.59325 0.59504 Alpha virt. eigenvalues -- 0.59649 0.60006 0.60306 0.61275 0.61321 Alpha virt. eigenvalues -- 0.62579 0.62838 0.63246 0.64123 0.64797 Alpha virt. eigenvalues -- 0.65466 0.65560 0.66863 0.67136 0.68145 Alpha virt. eigenvalues -- 0.69239 0.69541 0.69874 0.71586 0.71633 Alpha virt. eigenvalues -- 0.72367 0.72988 0.73672 0.74376 0.74812 Alpha virt. eigenvalues -- 0.75255 0.75895 0.76998 0.77866 0.78390 Alpha virt. eigenvalues -- 0.79218 0.79494 0.80022 0.80931 0.81297 Alpha virt. eigenvalues -- 0.81844 0.82232 0.82333 0.83599 0.84085 Alpha virt. eigenvalues -- 0.84369 0.85338 0.85386 0.85645 0.87036 Alpha virt. eigenvalues -- 0.87241 0.88147 0.88899 0.89504 0.90487 Alpha virt. eigenvalues -- 0.90722 0.91438 0.91689 0.92350 0.93208 Alpha virt. eigenvalues -- 0.94059 0.94191 0.95005 0.95309 0.95584 Alpha virt. eigenvalues -- 0.96892 0.97086 0.97703 0.97836 0.98447 Alpha virt. eigenvalues -- 0.99045 0.99505 1.00676 1.01115 1.02167 Alpha virt. eigenvalues -- 1.02850 1.03768 1.04249 1.04667 1.05501 Alpha virt. eigenvalues -- 1.05733 1.06861 1.07087 1.07458 1.08111 Alpha virt. eigenvalues -- 1.09258 1.09905 1.10212 1.10549 1.11322 Alpha virt. eigenvalues -- 1.11855 1.12401 1.13141 1.13638 1.14800 Alpha virt. eigenvalues -- 1.16174 1.16483 1.16662 1.17503 1.18073 Alpha virt. eigenvalues -- 1.19043 1.19261 1.19461 1.20451 1.21175 Alpha virt. eigenvalues -- 1.21434 1.22223 1.22990 1.23894 1.24473 Alpha virt. eigenvalues -- 1.25787 1.26441 1.27906 1.28082 1.29054 Alpha virt. eigenvalues -- 1.29623 1.30050 1.30434 1.31408 1.33197 Alpha virt. eigenvalues -- 1.34063 1.34318 1.34958 1.35062 1.35934 Alpha virt. eigenvalues -- 1.36429 1.37874 1.37945 1.38401 1.39158 Alpha virt. eigenvalues -- 1.40337 1.41146 1.41551 1.41732 1.42548 Alpha virt. eigenvalues -- 1.43776 1.44517 1.45488 1.45749 1.46893 Alpha virt. eigenvalues -- 1.47506 1.48756 1.49174 1.49848 1.50826 Alpha virt. eigenvalues -- 1.51168 1.51962 1.52762 1.53168 1.54346 Alpha virt. eigenvalues -- 1.55296 1.56039 1.56463 1.57268 1.57529 Alpha virt. eigenvalues -- 1.58098 1.58727 1.59223 1.59765 1.60346 Alpha virt. eigenvalues -- 1.60430 1.61342 1.61824 1.62603 1.62927 Alpha virt. eigenvalues -- 1.63189 1.64018 1.64598 1.65482 1.66066 Alpha virt. eigenvalues -- 1.67103 1.67976 1.68603 1.68922 1.69989 Alpha virt. eigenvalues -- 1.70572 1.71341 1.72615 1.72759 1.74147 Alpha virt. eigenvalues -- 1.75095 1.75588 1.75683 1.76129 1.77179 Alpha virt. eigenvalues -- 1.77890 1.78905 1.79358 1.80013 1.81229 Alpha virt. eigenvalues -- 1.81390 1.82012 1.83193 1.83947 1.84849 Alpha virt. eigenvalues -- 1.85848 1.86351 1.87285 1.88260 1.89373 Alpha virt. eigenvalues -- 1.90172 1.90647 1.91703 1.91991 1.93752 Alpha virt. eigenvalues -- 1.94293 1.95374 1.95813 1.96686 1.98666 Alpha virt. eigenvalues -- 1.99060 1.99634 2.01319 2.02273 2.02779 Alpha virt. eigenvalues -- 2.04619 2.05101 2.05238 2.06777 2.07309 Alpha virt. eigenvalues -- 2.08613 2.08851 2.09791 2.11008 2.11532 Alpha virt. eigenvalues -- 2.12013 2.12500 2.13829 2.16171 2.16470 Alpha virt. eigenvalues -- 2.16969 2.17973 2.19075 2.19824 2.20557 Alpha virt. eigenvalues -- 2.23363 2.23817 2.24637 2.25215 2.25743 Alpha virt. eigenvalues -- 2.26490 2.29167 2.29399 2.30953 2.33531 Alpha virt. eigenvalues -- 2.34517 2.35143 2.36231 2.36948 2.39097 Alpha virt. eigenvalues -- 2.40955 2.41078 2.41404 2.41814 2.44949 Alpha virt. eigenvalues -- 2.45835 2.47358 2.48726 2.50040 2.51620 Alpha virt. eigenvalues -- 2.53985 2.55445 2.56363 2.58032 2.58652 Alpha virt. eigenvalues -- 2.60195 2.62484 2.64890 2.65904 2.67583 Alpha virt. eigenvalues -- 2.68899 2.71121 2.73190 2.73712 2.76199 Alpha virt. eigenvalues -- 2.76820 2.79228 2.81331 2.83723 2.85219 Alpha virt. eigenvalues -- 2.87648 2.88805 2.93036 2.95159 2.97095 Alpha virt. eigenvalues -- 2.98093 2.98621 3.00531 3.02458 3.03321 Alpha virt. eigenvalues -- 3.06377 3.07665 3.11033 3.11508 3.14097 Alpha virt. eigenvalues -- 3.16930 3.19274 3.19891 3.21658 3.23702 Alpha virt. eigenvalues -- 3.24273 3.26638 3.28150 3.28813 3.29237 Alpha virt. eigenvalues -- 3.32179 3.33135 3.34495 3.35906 3.36676 Alpha virt. eigenvalues -- 3.37670 3.39148 3.40167 3.42580 3.43252 Alpha virt. eigenvalues -- 3.43860 3.45540 3.46040 3.47517 3.48703 Alpha virt. eigenvalues -- 3.49204 3.50520 3.51469 3.53572 3.54365 Alpha virt. eigenvalues -- 3.55018 3.56852 3.57741 3.58132 3.58328 Alpha virt. eigenvalues -- 3.59334 3.60119 3.61462 3.64183 3.64749 Alpha virt. eigenvalues -- 3.64896 3.65829 3.66720 3.68630 3.68768 Alpha virt. eigenvalues -- 3.70141 3.71874 3.72610 3.72967 3.74090 Alpha virt. eigenvalues -- 3.74882 3.77160 3.77760 3.79157 3.80072 Alpha virt. eigenvalues -- 3.80999 3.81458 3.82832 3.84104 3.85802 Alpha virt. eigenvalues -- 3.87367 3.88772 3.89495 3.90720 3.91547 Alpha virt. eigenvalues -- 3.92150 3.94814 3.95888 3.96309 3.97781 Alpha virt. eigenvalues -- 3.98867 4.00364 4.02178 4.02400 4.03610 Alpha virt. eigenvalues -- 4.04269 4.05010 4.05716 4.07472 4.08357 Alpha virt. eigenvalues -- 4.10265 4.11370 4.12389 4.12836 4.14316 Alpha virt. eigenvalues -- 4.15420 4.16258 4.17846 4.18658 4.19924 Alpha virt. eigenvalues -- 4.20315 4.21741 4.23788 4.24492 4.25216 Alpha virt. eigenvalues -- 4.26465 4.28528 4.29281 4.30924 4.34014 Alpha virt. eigenvalues -- 4.35575 4.37183 4.38912 4.39517 4.41625 Alpha virt. eigenvalues -- 4.41926 4.43745 4.44241 4.45239 4.47045 Alpha virt. eigenvalues -- 4.49047 4.50124 4.51165 4.52210 4.54800 Alpha virt. eigenvalues -- 4.55577 4.56708 4.58458 4.59785 4.60515 Alpha virt. eigenvalues -- 4.62023 4.62440 4.63406 4.65533 4.66677 Alpha virt. eigenvalues -- 4.67987 4.70210 4.72041 4.72119 4.73895 Alpha virt. eigenvalues -- 4.75157 4.76425 4.79108 4.79984 4.80992 Alpha virt. eigenvalues -- 4.81360 4.82240 4.87561 4.88477 4.89700 Alpha virt. eigenvalues -- 4.90690 4.93975 4.94948 4.96631 4.97719 Alpha virt. eigenvalues -- 4.98403 5.00160 5.00568 5.02801 5.03658 Alpha virt. eigenvalues -- 5.04668 5.05480 5.06469 5.09545 5.10142 Alpha virt. eigenvalues -- 5.11575 5.12614 5.14063 5.14242 5.15470 Alpha virt. eigenvalues -- 5.17963 5.19536 5.20569 5.21332 5.21419 Alpha virt. eigenvalues -- 5.23021 5.25673 5.26301 5.27790 5.28604 Alpha virt. eigenvalues -- 5.29981 5.31018 5.32375 5.33109 5.37309 Alpha virt. eigenvalues -- 5.37498 5.38288 5.41198 5.42195 5.45110 Alpha virt. eigenvalues -- 5.47782 5.48850 5.52287 5.54145 5.56805 Alpha virt. eigenvalues -- 5.57930 5.58135 5.60292 5.62226 5.65435 Alpha virt. eigenvalues -- 5.66476 5.67759 5.73482 5.77008 5.82218 Alpha virt. eigenvalues -- 5.84840 5.86228 5.87107 5.88180 5.89331 Alpha virt. eigenvalues -- 5.91160 5.92854 5.95819 5.96832 5.99579 Alpha virt. eigenvalues -- 6.01718 6.03802 6.08041 6.08833 6.11137 Alpha virt. eigenvalues -- 6.13187 6.29588 6.32270 6.33903 6.39176 Alpha virt. eigenvalues -- 6.46392 6.47242 6.52860 6.55045 6.56638 Alpha virt. eigenvalues -- 6.58858 6.60842 6.61966 6.62969 6.65469 Alpha virt. eigenvalues -- 6.67848 6.70608 6.72506 6.74520 6.77290 Alpha virt. eigenvalues -- 6.78897 6.81521 6.85610 6.90118 6.98745 Alpha virt. eigenvalues -- 7.02663 7.03314 7.07398 7.09920 7.10632 Alpha virt. eigenvalues -- 7.14668 7.17509 7.20821 7.28002 7.28294 Alpha virt. eigenvalues -- 7.39003 7.44543 7.45432 7.53377 7.56152 Alpha virt. eigenvalues -- 7.69285 7.79267 7.84811 7.94221 8.17899 Alpha virt. eigenvalues -- 8.47041 8.61086 15.09877 15.33781 16.19608 Alpha virt. eigenvalues -- 17.46295 17.71511 17.75785 18.09981 18.36467 Alpha virt. eigenvalues -- 19.48421 Beta occ. eigenvalues -- -19.32706 -19.31319 -19.27284 -10.35964 -10.35235 Beta occ. eigenvalues -- -10.29635 -10.28959 -10.28863 -10.27936 -1.25184 Beta occ. eigenvalues -- -1.10237 -1.00019 -0.89057 -0.86434 -0.80064 Beta occ. eigenvalues -- -0.79995 -0.70901 -0.65763 -0.62951 -0.58515 Beta occ. eigenvalues -- -0.56856 -0.56601 -0.53344 -0.52370 -0.50749 Beta occ. eigenvalues -- -0.49174 -0.49071 -0.47732 -0.46081 -0.45931 Beta occ. eigenvalues -- -0.45034 -0.44260 -0.43203 -0.37497 -0.35974 Beta occ. eigenvalues -- -0.34887 Beta virt. eigenvalues -- -0.09904 0.02649 0.03384 0.03601 0.04285 Beta virt. eigenvalues -- 0.05150 0.05356 0.05778 0.06121 0.06508 Beta virt. eigenvalues -- 0.07498 0.07747 0.08047 0.09589 0.10722 Beta virt. eigenvalues -- 0.10813 0.11029 0.11232 0.11802 0.11914 Beta virt. eigenvalues -- 0.12610 0.12824 0.13515 0.13956 0.14093 Beta virt. eigenvalues -- 0.14391 0.14570 0.15065 0.15225 0.15895 Beta virt. eigenvalues -- 0.16692 0.17132 0.17505 0.18217 0.18491 Beta virt. eigenvalues -- 0.19234 0.19654 0.20303 0.20841 0.21680 Beta virt. eigenvalues -- 0.22199 0.22727 0.23064 0.23606 0.24106 Beta virt. eigenvalues -- 0.24203 0.24719 0.25205 0.25821 0.26143 Beta virt. eigenvalues -- 0.26607 0.27321 0.27460 0.27532 0.28527 Beta virt. eigenvalues -- 0.28780 0.29475 0.29720 0.30239 0.30463 Beta virt. eigenvalues -- 0.31422 0.31932 0.32126 0.32524 0.33408 Beta virt. eigenvalues -- 0.33884 0.34317 0.34683 0.35636 0.35767 Beta virt. eigenvalues -- 0.35951 0.36432 0.37168 0.37461 0.37731 Beta virt. eigenvalues -- 0.38853 0.39184 0.39281 0.39534 0.39693 Beta virt. eigenvalues -- 0.40526 0.40761 0.41156 0.41813 0.41888 Beta virt. eigenvalues -- 0.42574 0.42958 0.43162 0.43418 0.43653 Beta virt. eigenvalues -- 0.44199 0.44656 0.45296 0.45506 0.45774 Beta virt. eigenvalues -- 0.46429 0.46997 0.47391 0.47460 0.48403 Beta virt. eigenvalues -- 0.48691 0.48924 0.49425 0.50318 0.50763 Beta virt. eigenvalues -- 0.51319 0.51644 0.52233 0.52391 0.53033 Beta virt. eigenvalues -- 0.53582 0.54256 0.54945 0.55221 0.56185 Beta virt. eigenvalues -- 0.56505 0.56933 0.57721 0.58055 0.59373 Beta virt. eigenvalues -- 0.59575 0.59708 0.60084 0.60370 0.61324 Beta virt. eigenvalues -- 0.61384 0.62628 0.62902 0.63313 0.64219 Beta virt. eigenvalues -- 0.64940 0.65586 0.65613 0.66907 0.67228 Beta virt. eigenvalues -- 0.68235 0.69303 0.69591 0.69972 0.71680 Beta virt. eigenvalues -- 0.71743 0.72435 0.73083 0.73817 0.74461 Beta virt. eigenvalues -- 0.74878 0.75384 0.75961 0.77019 0.77943 Beta virt. eigenvalues -- 0.78434 0.79302 0.79536 0.80071 0.80971 Beta virt. eigenvalues -- 0.81369 0.81909 0.82259 0.82405 0.83660 Beta virt. eigenvalues -- 0.84132 0.84423 0.85393 0.85473 0.85689 Beta virt. eigenvalues -- 0.87065 0.87286 0.88193 0.88993 0.89526 Beta virt. eigenvalues -- 0.90515 0.90771 0.91540 0.91750 0.92389 Beta virt. eigenvalues -- 0.93256 0.94131 0.94247 0.95055 0.95437 Beta virt. eigenvalues -- 0.95637 0.96989 0.97180 0.97751 0.97860 Beta virt. eigenvalues -- 0.98531 0.99165 0.99617 1.00787 1.01300 Beta virt. eigenvalues -- 1.02353 1.02928 1.03821 1.04312 1.04698 Beta virt. eigenvalues -- 1.05591 1.05814 1.06901 1.07119 1.07501 Beta virt. eigenvalues -- 1.08145 1.09293 1.09969 1.10259 1.10593 Beta virt. eigenvalues -- 1.11383 1.11920 1.12511 1.13191 1.13742 Beta virt. eigenvalues -- 1.14888 1.16274 1.16564 1.16671 1.17597 Beta virt. eigenvalues -- 1.18137 1.19074 1.19324 1.19552 1.20508 Beta virt. eigenvalues -- 1.21305 1.21526 1.22256 1.23118 1.23943 Beta virt. eigenvalues -- 1.24558 1.25832 1.26518 1.27987 1.28214 Beta virt. eigenvalues -- 1.29124 1.29702 1.30134 1.30528 1.31514 Beta virt. eigenvalues -- 1.33241 1.34126 1.34373 1.35002 1.35236 Beta virt. eigenvalues -- 1.35979 1.36518 1.37932 1.38008 1.38447 Beta virt. eigenvalues -- 1.39225 1.40397 1.41215 1.41669 1.41900 Beta virt. eigenvalues -- 1.42631 1.43851 1.44569 1.45615 1.45824 Beta virt. eigenvalues -- 1.46927 1.47620 1.48819 1.49228 1.49911 Beta virt. eigenvalues -- 1.50941 1.51281 1.52066 1.52855 1.53247 Beta virt. eigenvalues -- 1.54394 1.55360 1.56142 1.56487 1.57326 Beta virt. eigenvalues -- 1.57619 1.58127 1.58781 1.59257 1.59788 Beta virt. eigenvalues -- 1.60433 1.60491 1.61387 1.61878 1.62661 Beta virt. eigenvalues -- 1.62977 1.63294 1.64063 1.64675 1.65538 Beta virt. eigenvalues -- 1.66133 1.67198 1.68035 1.68681 1.68965 Beta virt. eigenvalues -- 1.70122 1.70653 1.71485 1.72716 1.72831 Beta virt. eigenvalues -- 1.74223 1.75172 1.75686 1.75773 1.76251 Beta virt. eigenvalues -- 1.77301 1.77926 1.78975 1.79576 1.80086 Beta virt. eigenvalues -- 1.81317 1.81455 1.82223 1.83250 1.84012 Beta virt. eigenvalues -- 1.84963 1.85914 1.86449 1.87374 1.88363 Beta virt. eigenvalues -- 1.89574 1.90326 1.90763 1.91768 1.92203 Beta virt. eigenvalues -- 1.93952 1.94453 1.95496 1.95934 1.96783 Beta virt. eigenvalues -- 1.98735 1.99262 1.99736 2.01452 2.02415 Beta virt. eigenvalues -- 2.02858 2.04696 2.05227 2.05520 2.06945 Beta virt. eigenvalues -- 2.07384 2.08713 2.08969 2.09903 2.11163 Beta virt. eigenvalues -- 2.11716 2.12260 2.12715 2.14064 2.16276 Beta virt. eigenvalues -- 2.16572 2.17157 2.18114 2.19321 2.19998 Beta virt. eigenvalues -- 2.20735 2.23499 2.23891 2.24844 2.25482 Beta virt. eigenvalues -- 2.26023 2.26635 2.29330 2.29582 2.31198 Beta virt. eigenvalues -- 2.33721 2.34646 2.35444 2.36414 2.37214 Beta virt. eigenvalues -- 2.39319 2.41143 2.41332 2.41651 2.42083 Beta virt. eigenvalues -- 2.45203 2.46090 2.47491 2.49128 2.50226 Beta virt. eigenvalues -- 2.51866 2.54521 2.55743 2.56619 2.58269 Beta virt. eigenvalues -- 2.59058 2.60712 2.62701 2.65254 2.66480 Beta virt. eigenvalues -- 2.68044 2.69153 2.71392 2.73562 2.74077 Beta virt. eigenvalues -- 2.76569 2.77285 2.79397 2.81789 2.84079 Beta virt. eigenvalues -- 2.85774 2.88064 2.89248 2.93450 2.95563 Beta virt. eigenvalues -- 2.97520 2.98458 2.99343 3.00802 3.02847 Beta virt. eigenvalues -- 3.03766 3.06755 3.08253 3.11194 3.11912 Beta virt. eigenvalues -- 3.14451 3.17145 3.19617 3.20210 3.21954 Beta virt. eigenvalues -- 3.23922 3.24448 3.27086 3.28381 3.28947 Beta virt. eigenvalues -- 3.29345 3.32357 3.33274 3.34663 3.36056 Beta virt. eigenvalues -- 3.36982 3.37877 3.39264 3.40407 3.42685 Beta virt. eigenvalues -- 3.43313 3.44045 3.45651 3.46154 3.47610 Beta virt. eigenvalues -- 3.48808 3.49281 3.50596 3.51531 3.53721 Beta virt. eigenvalues -- 3.54493 3.55120 3.56928 3.57842 3.58241 Beta virt. eigenvalues -- 3.58409 3.59432 3.60211 3.61537 3.64313 Beta virt. eigenvalues -- 3.64816 3.65243 3.65926 3.66787 3.68745 Beta virt. eigenvalues -- 3.68887 3.70245 3.71985 3.72685 3.73109 Beta virt. eigenvalues -- 3.74179 3.75049 3.77303 3.77833 3.79272 Beta virt. eigenvalues -- 3.80130 3.81261 3.81562 3.82858 3.84224 Beta virt. eigenvalues -- 3.85916 3.87468 3.88871 3.89611 3.90777 Beta virt. eigenvalues -- 3.91624 3.92219 3.94917 3.95950 3.96407 Beta virt. eigenvalues -- 3.97938 3.98976 4.00499 4.02229 4.02451 Beta virt. eigenvalues -- 4.03688 4.04357 4.05102 4.05765 4.07542 Beta virt. eigenvalues -- 4.08459 4.10339 4.11400 4.12502 4.12877 Beta virt. eigenvalues -- 4.14434 4.15479 4.16291 4.17900 4.18764 Beta virt. eigenvalues -- 4.20030 4.20379 4.21857 4.23831 4.24575 Beta virt. eigenvalues -- 4.25300 4.26569 4.28628 4.29508 4.30960 Beta virt. eigenvalues -- 4.34058 4.35716 4.37275 4.39058 4.39600 Beta virt. eigenvalues -- 4.41790 4.42407 4.43877 4.44570 4.45624 Beta virt. eigenvalues -- 4.47107 4.49027 4.50116 4.51177 4.52362 Beta virt. eigenvalues -- 4.54819 4.55710 4.56795 4.58517 4.59854 Beta virt. eigenvalues -- 4.60530 4.62098 4.62525 4.63573 4.65583 Beta virt. eigenvalues -- 4.66864 4.68077 4.70739 4.72138 4.72321 Beta virt. eigenvalues -- 4.73945 4.75283 4.76531 4.79237 4.80045 Beta virt. eigenvalues -- 4.81058 4.81441 4.82565 4.87827 4.88660 Beta virt. eigenvalues -- 4.89764 4.90789 4.94108 4.95064 4.97172 Beta virt. eigenvalues -- 4.97875 4.98558 5.00290 5.00824 5.02843 Beta virt. eigenvalues -- 5.03746 5.04930 5.05542 5.06700 5.09683 Beta virt. eigenvalues -- 5.10265 5.11775 5.12684 5.14161 5.14320 Beta virt. eigenvalues -- 5.15537 5.18109 5.19643 5.20651 5.21442 Beta virt. eigenvalues -- 5.21631 5.23102 5.25766 5.26403 5.27894 Beta virt. eigenvalues -- 5.28703 5.30112 5.31240 5.32461 5.33323 Beta virt. eigenvalues -- 5.37378 5.37801 5.38423 5.41379 5.42290 Beta virt. eigenvalues -- 5.45211 5.47878 5.48985 5.52414 5.54219 Beta virt. eigenvalues -- 5.56945 5.58006 5.58180 5.60395 5.62359 Beta virt. eigenvalues -- 5.65522 5.66563 5.67885 5.74098 5.77364 Beta virt. eigenvalues -- 5.83312 5.84934 5.86530 5.87290 5.88573 Beta virt. eigenvalues -- 5.89422 5.91346 5.92991 5.95974 5.97005 Beta virt. eigenvalues -- 5.99828 6.01910 6.03960 6.08227 6.09878 Beta virt. eigenvalues -- 6.11529 6.13412 6.30093 6.32910 6.34737 Beta virt. eigenvalues -- 6.39436 6.46715 6.48193 6.53023 6.55511 Beta virt. eigenvalues -- 6.57853 6.59091 6.61200 6.62872 6.63623 Beta virt. eigenvalues -- 6.66932 6.68532 6.71415 6.74051 6.75634 Beta virt. eigenvalues -- 6.78791 6.79579 6.83171 6.86905 6.92855 Beta virt. eigenvalues -- 6.99610 7.04470 7.05510 7.09645 7.10866 Beta virt. eigenvalues -- 7.12060 7.15692 7.19921 7.22801 7.29713 Beta virt. eigenvalues -- 7.31890 7.41109 7.45778 7.47016 7.56623 Beta virt. eigenvalues -- 7.57677 7.71145 7.79924 7.87028 7.95445 Beta virt. eigenvalues -- 8.21658 8.47455 8.63788 15.10903 15.34178 Beta virt. eigenvalues -- 16.21211 17.46325 17.71583 17.75810 18.10195 Beta virt. eigenvalues -- 18.36493 19.48494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.002701 0.443074 0.498801 0.397182 -0.695974 -0.000703 2 H 0.443074 0.376134 0.001311 -0.022475 -0.088592 0.003060 3 H 0.498801 0.001311 0.425852 -0.009313 -0.092859 -0.027215 4 H 0.397182 -0.022475 -0.009313 0.436356 -0.033617 -0.011868 5 C -0.695974 -0.088592 -0.092859 -0.033617 6.431897 -0.419663 6 C -0.000703 0.003060 -0.027215 -0.011868 -0.419663 6.795270 7 H 0.008934 -0.005779 0.012375 -0.000721 0.076780 0.119948 8 H -0.117235 0.001676 -0.053573 -0.004024 -0.194299 0.558494 9 C -0.026873 0.009785 0.000586 -0.003638 -0.014519 -0.148879 10 H -0.000300 0.002249 -0.000969 -0.000784 0.031003 -0.058786 11 C -0.011970 -0.001924 0.000355 0.000064 -0.015540 -0.018626 12 H -0.001467 -0.000197 -0.000398 0.000120 -0.001916 0.015031 13 H 0.000848 0.000022 0.000124 0.000002 -0.005721 -0.002871 14 H -0.001806 -0.000301 0.000415 -0.000077 0.015633 -0.036184 15 C -0.061356 -0.011408 -0.003307 -0.026795 -0.347240 -0.173249 16 H 0.023454 -0.000828 0.001658 -0.001512 -0.149295 -0.038233 17 H -0.029749 0.000577 -0.003863 0.000270 0.057080 0.006052 18 H -0.035904 -0.000974 -0.002445 -0.018805 -0.043459 0.008971 19 O 0.007501 0.002151 0.023179 0.023160 -0.907927 0.208971 20 O -0.012649 -0.001696 -0.001273 0.001558 0.029227 0.141136 21 O 0.005446 -0.000861 0.002380 0.000199 0.010596 -0.006212 22 H -0.003671 0.000067 -0.001613 -0.003727 0.007042 0.037248 7 8 9 10 11 12 1 C 0.008934 -0.117235 -0.026873 -0.000300 -0.011970 -0.001467 2 H -0.005779 0.001676 0.009785 0.002249 -0.001924 -0.000197 3 H 0.012375 -0.053573 0.000586 -0.000969 0.000355 -0.000398 4 H -0.000721 -0.004024 -0.003638 -0.000784 0.000064 0.000120 5 C 0.076780 -0.194299 -0.014519 0.031003 -0.015540 -0.001916 6 C 0.119948 0.558494 -0.148879 -0.058786 -0.018626 0.015031 7 H 0.621498 -0.175230 0.000894 -0.034801 0.041495 -0.008532 8 H -0.175230 0.810247 -0.130834 0.055226 -0.101781 0.005942 9 C 0.000894 -0.130834 6.018883 0.382693 -0.388299 -0.007889 10 H -0.034801 0.055226 0.382693 0.627404 -0.187643 0.006850 11 C 0.041495 -0.101781 -0.388299 -0.187643 6.551293 0.381213 12 H -0.008532 0.005942 -0.007889 0.006850 0.381213 0.369486 13 H -0.000961 -0.010008 -0.049853 -0.044175 0.449616 -0.018261 14 H 0.015239 -0.041796 -0.032257 -0.016487 0.439485 -0.004976 15 C 0.009074 0.027868 -0.058924 -0.011011 0.000387 0.004348 16 H 0.004713 0.000946 -0.029464 -0.003928 -0.000706 0.001113 17 H -0.016499 0.008142 0.000629 0.000305 -0.000652 0.000612 18 H 0.001815 0.003863 0.010305 0.001808 -0.000112 -0.000188 19 O -0.014378 0.009143 0.034405 0.003821 -0.006369 0.000305 20 O 0.001368 -0.000056 -0.271803 -0.081645 0.070990 -0.009897 21 O 0.003459 -0.002723 -0.003966 -0.044118 -0.004240 0.001239 22 H -0.003454 0.010787 -0.020810 0.018774 0.003409 -0.000021 13 14 15 16 17 18 1 C 0.000848 -0.001806 -0.061356 0.023454 -0.029749 -0.035904 2 H 0.000022 -0.000301 -0.011408 -0.000828 0.000577 -0.000974 3 H 0.000124 0.000415 -0.003307 0.001658 -0.003863 -0.002445 4 H 0.000002 -0.000077 -0.026795 -0.001512 0.000270 -0.018805 5 C -0.005721 0.015633 -0.347240 -0.149295 0.057080 -0.043459 6 C -0.002871 -0.036184 -0.173249 -0.038233 0.006052 0.008971 7 H -0.000961 0.015239 0.009074 0.004713 -0.016499 0.001815 8 H -0.010008 -0.041796 0.027868 0.000946 0.008142 0.003863 9 C -0.049853 -0.032257 -0.058924 -0.029464 0.000629 0.010305 10 H -0.044175 -0.016487 -0.011011 -0.003928 0.000305 0.001808 11 C 0.449616 0.439485 0.000387 -0.000706 -0.000652 -0.000112 12 H -0.018261 -0.004976 0.004348 0.001113 0.000612 -0.000188 13 H 0.419993 -0.002292 -0.001685 -0.000514 -0.000151 -0.000030 14 H -0.002292 0.403102 -0.000729 -0.000536 -0.000470 0.000117 15 C -0.001685 -0.000729 6.599952 0.467253 0.346051 0.467112 16 H -0.000514 -0.000536 0.467253 0.423728 -0.029958 -0.009004 17 H -0.000151 -0.000470 0.346051 -0.029958 0.382484 0.001201 18 H -0.000030 0.000117 0.467112 -0.009004 0.001201 0.417531 19 O 0.000459 -0.002741 0.151585 0.023254 -0.000767 -0.014288 20 O 0.029354 0.021268 0.019867 -0.000243 0.001229 -0.001823 21 O -0.000575 -0.004809 0.003678 -0.009348 -0.000071 0.003388 22 H -0.000859 0.000271 0.002461 -0.006483 -0.004236 0.005195 19 20 21 22 1 C 0.007501 -0.012649 0.005446 -0.003671 2 H 0.002151 -0.001696 -0.000861 0.000067 3 H 0.023179 -0.001273 0.002380 -0.001613 4 H 0.023160 0.001558 0.000199 -0.003727 5 C -0.907927 0.029227 0.010596 0.007042 6 C 0.208971 0.141136 -0.006212 0.037248 7 H -0.014378 0.001368 0.003459 -0.003454 8 H 0.009143 -0.000056 -0.002723 0.010787 9 C 0.034405 -0.271803 -0.003966 -0.020810 10 H 0.003821 -0.081645 -0.044118 0.018774 11 C -0.006369 0.070990 -0.004240 0.003409 12 H 0.000305 -0.009897 0.001239 -0.000021 13 H 0.000459 0.029354 -0.000575 -0.000859 14 H -0.002741 0.021268 -0.004809 0.000271 15 C 0.151585 0.019867 0.003678 0.002461 16 H 0.023254 -0.000243 -0.009348 -0.006483 17 H -0.000767 0.001229 -0.000071 -0.004236 18 H -0.014288 -0.001823 0.003388 0.005195 19 O 9.607651 0.019955 -0.176748 -0.043287 20 O 0.019955 8.761646 -0.275759 0.016376 21 O -0.176748 -0.275759 8.877695 0.061674 22 H -0.043287 0.016376 0.061674 0.631272 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.067743 -0.002226 0.011145 0.006990 -0.026235 0.001723 2 H -0.002226 0.011181 -0.004105 -0.002227 0.008201 -0.004572 3 H 0.011145 -0.004105 0.007487 0.002409 -0.019041 0.004804 4 H 0.006990 -0.002227 0.002409 -0.000521 0.000341 -0.000287 5 C -0.026235 0.008201 -0.019041 0.000341 0.037119 0.023140 6 C 0.001723 -0.004572 0.004804 -0.000287 0.023140 -0.018070 7 H 0.005596 -0.003900 0.004305 0.000607 -0.004137 0.019974 8 H -0.005969 0.003219 -0.006404 -0.000944 0.003837 -0.016858 9 C -0.003368 0.002827 -0.002059 -0.000279 -0.010156 -0.003243 10 H -0.001087 0.000045 -0.000125 0.000045 -0.003706 0.004100 11 C -0.000199 -0.000053 -0.000005 0.000028 -0.003316 0.004290 12 H -0.000118 0.000153 -0.000107 -0.000040 0.000808 -0.002685 13 H 0.000080 -0.000040 0.000020 0.000015 0.000206 0.002084 14 H -0.000047 -0.000023 0.000040 0.000017 -0.001426 0.001784 15 C 0.004874 0.005520 -0.002075 -0.002536 0.011974 0.006206 16 H 0.000571 0.000585 -0.000127 -0.000184 0.002456 -0.000671 17 H -0.000471 -0.000620 0.000060 -0.000118 0.003485 -0.000415 18 H -0.001398 0.000944 -0.000711 -0.000719 -0.007478 -0.001554 19 O 0.002996 -0.004702 0.009380 -0.002293 -0.090133 -0.011659 20 O -0.000252 0.000148 -0.000341 -0.000101 -0.001381 0.002016 21 O 0.003229 -0.000910 0.001332 0.000297 0.024792 -0.007870 22 H -0.003197 -0.000064 -0.000653 0.000771 -0.019767 0.011618 7 8 9 10 11 12 1 C 0.005596 -0.005969 -0.003368 -0.001087 -0.000199 -0.000118 2 H -0.003900 0.003219 0.002827 0.000045 -0.000053 0.000153 3 H 0.004305 -0.006404 -0.002059 -0.000125 -0.000005 -0.000107 4 H 0.000607 -0.000944 -0.000279 0.000045 0.000028 -0.000040 5 C -0.004137 0.003837 -0.010156 -0.003706 -0.003316 0.000808 6 C 0.019974 -0.016858 -0.003243 0.004100 0.004290 -0.002685 7 H 0.025348 -0.021773 -0.015665 -0.000822 0.000709 -0.001725 8 H -0.021773 0.032261 0.010119 0.000900 0.000276 0.001121 9 C -0.015665 0.010119 0.014101 0.003658 0.001004 0.002948 10 H -0.000822 0.000900 0.003658 -0.000549 -0.002394 0.000602 11 C 0.000709 0.000276 0.001004 -0.002394 -0.001510 0.000250 12 H -0.001725 0.001121 0.002948 0.000602 0.000250 0.000581 13 H 0.001382 -0.000865 -0.005829 -0.000645 0.000896 -0.001265 14 H -0.000610 0.000983 0.001489 0.000053 -0.001659 0.000865 15 C -0.009531 0.002884 0.004350 0.000017 -0.000515 0.000092 16 H -0.002942 0.000718 0.002512 -0.000723 -0.000212 0.000103 17 H 0.001658 -0.000282 -0.000446 0.001157 0.000080 -0.000090 18 H -0.000768 0.000633 0.001066 -0.000027 -0.000013 0.000034 19 O -0.001859 0.000773 0.013353 0.003674 0.000459 0.000126 20 O -0.001338 0.005046 -0.015201 -0.004759 0.001779 -0.000891 21 O 0.005588 -0.008699 0.001296 0.004819 0.002047 -0.000156 22 H 0.000730 0.001869 -0.003322 -0.003582 -0.002099 -0.000016 13 14 15 16 17 18 1 C 0.000080 -0.000047 0.004874 0.000571 -0.000471 -0.001398 2 H -0.000040 -0.000023 0.005520 0.000585 -0.000620 0.000944 3 H 0.000020 0.000040 -0.002075 -0.000127 0.000060 -0.000711 4 H 0.000015 0.000017 -0.002536 -0.000184 -0.000118 -0.000719 5 C 0.000206 -0.001426 0.011974 0.002456 0.003485 -0.007478 6 C 0.002084 0.001784 0.006206 -0.000671 -0.000415 -0.001554 7 H 0.001382 -0.000610 -0.009531 -0.002942 0.001658 -0.000768 8 H -0.000865 0.000983 0.002884 0.000718 -0.000282 0.000633 9 C -0.005829 0.001489 0.004350 0.002512 -0.000446 0.001066 10 H -0.000645 0.000053 0.000017 -0.000723 0.001157 -0.000027 11 C 0.000896 -0.001659 -0.000515 -0.000212 0.000080 -0.000013 12 H -0.001265 0.000865 0.000092 0.000103 -0.000090 0.000034 13 H 0.002318 -0.000578 -0.000046 0.000003 0.000000 -0.000006 14 H -0.000578 -0.001181 -0.000075 -0.000051 0.000049 -0.000012 15 C -0.000046 -0.000075 -0.005311 -0.000036 -0.004799 0.004936 16 H 0.000003 -0.000051 -0.000036 0.000559 -0.001240 0.001339 17 H 0.000000 0.000049 -0.004799 -0.001240 0.002921 -0.001182 18 H -0.000006 -0.000012 0.004936 0.001339 -0.001182 0.003523 19 O -0.000231 0.000370 -0.008471 -0.000646 -0.000992 0.002779 20 O 0.003543 -0.000290 -0.000354 -0.000250 0.000054 -0.000007 21 O -0.000245 0.000314 -0.002217 -0.000761 -0.000367 -0.000575 22 H -0.000049 -0.000363 0.000116 0.000900 0.000582 -0.000626 19 20 21 22 1 C 0.002996 -0.000252 0.003229 -0.003197 2 H -0.004702 0.000148 -0.000910 -0.000064 3 H 0.009380 -0.000341 0.001332 -0.000653 4 H -0.002293 -0.000101 0.000297 0.000771 5 C -0.090133 -0.001381 0.024792 -0.019767 6 C -0.011659 0.002016 -0.007870 0.011618 7 H -0.001859 -0.001338 0.005588 0.000730 8 H 0.000773 0.005046 -0.008699 0.001869 9 C 0.013353 -0.015201 0.001296 -0.003322 10 H 0.003674 -0.004759 0.004819 -0.003582 11 C 0.000459 0.001779 0.002047 -0.002099 12 H 0.000126 -0.000891 -0.000156 -0.000016 13 H -0.000231 0.003543 -0.000245 -0.000049 14 H 0.000370 -0.000290 0.000314 -0.000363 15 C -0.008471 -0.000354 -0.002217 0.000116 16 H -0.000646 -0.000250 -0.000761 0.000900 17 H -0.000992 0.000054 -0.000367 0.000582 18 H 0.002779 -0.000007 -0.000575 -0.000626 19 O 0.777931 0.004800 -0.070918 0.040112 20 O 0.004800 0.132555 -0.035550 -0.004172 21 O -0.070918 -0.035550 0.338064 0.050223 22 H 0.040112 -0.004172 0.050223 -0.152770 Mulliken charges and spin densities: 1 2 1 C -1.388285 0.060381 2 H 0.294930 0.009382 3 H 0.229792 0.005229 4 H 0.278447 0.001274 5 C 2.351364 -0.070417 6 C -0.951692 0.013857 7 H 0.342761 0.000828 8 H 0.339225 0.002844 9 C 0.729830 -0.000846 10 H 0.354515 0.000651 11 C -1.200444 -0.000156 12 H 0.267484 0.000592 13 H 0.237538 0.000746 14 H 0.249931 -0.000351 15 C -1.403932 0.005004 16 H 0.333933 0.001904 17 H 0.281784 -0.000975 18 H 0.205727 0.000179 19 O -0.949037 0.664849 20 O -0.457131 0.085053 21 O -0.440325 0.303732 22 H 0.293586 -0.083759 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.585116 0.076266 5 C 2.351364 -0.070417 6 C -0.269707 0.017530 9 C 1.084345 -0.000195 11 C -0.445491 0.000831 15 C -0.582489 0.006111 19 O -0.949037 0.664849 20 O -0.457131 0.085053 21 O -0.146739 0.219973 APT charges: 1 1 C 0.126160 2 H -0.034000 3 H 0.004338 4 H 0.005560 5 C 0.186420 6 C -0.038050 7 H 0.030861 8 H -0.019590 9 C 0.407528 10 H -0.035561 11 C 0.044133 12 H 0.000481 13 H 0.004476 14 H 0.002292 15 C 0.009697 16 H 0.006696 17 H -0.006288 18 H 0.001588 19 O -0.011661 20 O -0.460548 21 O 0.304549 22 H -0.529082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102059 5 C 0.186420 6 C -0.026779 9 C 0.371967 11 C 0.051382 15 C 0.011693 19 O -0.011661 20 O -0.460548 21 O -0.224534 Electronic spatial extent (au): = 1311.6472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6255 Y= -3.4589 Z= 1.1778 Tot= 3.7070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8816 YY= -58.5303 ZZ= -56.2392 XY= 1.7591 XZ= -0.4512 YZ= 0.8984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6687 YY= -1.9799 ZZ= 0.3112 XY= 1.7591 XZ= -0.4512 YZ= 0.8984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9097 YYY= 5.6854 ZZZ= -4.1596 XYY= 0.7701 XXY= -3.8660 XXZ= 2.3696 XZZ= -2.7622 YZZ= 1.9378 YYZ= 0.3265 XYZ= 0.7901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.1866 YYYY= -441.6703 ZZZZ= -249.2195 XXXY= 2.5638 XXXZ= -7.6685 YYYX= -1.1756 YYYZ= -11.2176 ZZZX= -3.3497 ZZZY= 0.7955 XXYY= -252.3046 XXZZ= -213.4936 YYZZ= -113.4014 XXYZ= 4.0652 YYXZ= 2.1873 ZZXY= -2.2858 N-N= 5.180804429275D+02 E-N=-2.116217122092D+03 KE= 4.592885085704D+02 Exact polarizability: 137.679 -7.245 90.892 -5.329 2.494 80.171 Approx polarizability: 120.606 -4.827 101.626 -4.635 1.127 90.864 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03679 41.35588 14.75680 13.79484 2 H(1) 0.00574 25.65953 9.15596 8.55910 3 H(1) -0.00078 -3.50855 -1.25194 -1.17033 4 H(1) -0.00057 -2.56604 -0.91563 -0.85594 5 C(13) -0.01764 -19.83088 -7.07615 -6.61487 6 C(13) 0.02263 25.43620 9.07627 8.48460 7 H(1) 0.00200 8.95196 3.19428 2.98605 8 H(1) -0.00019 -0.86336 -0.30807 -0.28799 9 C(13) -0.00128 -1.43571 -0.51230 -0.47890 10 H(1) 0.00111 4.97918 1.77670 1.66088 11 C(13) -0.00092 -1.03167 -0.36813 -0.34413 12 H(1) -0.00007 -0.30432 -0.10859 -0.10151 13 H(1) 0.00015 0.68292 0.24368 0.22780 14 H(1) -0.00003 -0.12230 -0.04364 -0.04079 15 C(13) 0.00232 2.60961 0.93117 0.87047 16 H(1) 0.00001 0.04931 0.01759 0.01645 17 H(1) -0.00029 -1.31651 -0.46976 -0.43914 18 H(1) -0.00011 -0.50417 -0.17990 -0.16817 19 O(17) 0.00258 -1.56260 -0.55758 -0.52123 20 O(17) 0.01676 -10.15759 -3.62448 -3.38821 21 O(17) -0.02839 17.21218 6.14174 5.74137 22 H(1) -0.02536 -113.33466 -40.44062 -37.80437 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010648 0.026610 -0.037257 2 Atom -0.003892 0.006361 -0.002469 3 Atom -0.006302 0.003612 0.002690 4 Atom 0.012781 -0.002881 -0.009900 5 Atom 0.002358 0.005673 -0.008032 6 Atom -0.013012 0.029815 -0.016803 7 Atom -0.002594 0.005220 -0.002626 8 Atom -0.002121 0.005635 -0.003515 9 Atom -0.001001 0.007132 -0.006131 10 Atom -0.002026 0.000667 0.001359 11 Atom 0.001148 0.001809 -0.002957 12 Atom -0.000037 0.001415 -0.001378 13 Atom 0.001589 0.000401 -0.001991 14 Atom 0.000526 0.001536 -0.002063 15 Atom -0.009487 -0.008768 0.018254 16 Atom -0.003766 -0.005344 0.009110 17 Atom -0.002737 -0.000097 0.002833 18 Atom -0.000106 -0.004900 0.005007 19 Atom 1.216761 -0.971995 -0.244767 20 Atom 0.264621 -0.188528 -0.076093 21 Atom 0.698147 -0.259134 -0.439013 22 Atom 0.139265 -0.064751 -0.074513 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.060298 -0.017319 0.019890 2 Atom -0.003218 -0.000865 -0.005600 3 Atom -0.006277 -0.003083 0.008121 4 Atom -0.005249 0.000094 -0.000789 5 Atom -0.014628 -0.019136 -0.010802 6 Atom 0.011232 -0.000480 0.003095 7 Atom 0.001428 -0.000741 -0.003400 8 Atom 0.004246 0.001674 0.005259 9 Atom 0.003983 -0.001864 -0.005576 10 Atom 0.002029 -0.003215 -0.006417 11 Atom 0.001981 -0.000713 -0.000714 12 Atom 0.001764 -0.000619 -0.000813 13 Atom 0.002794 -0.001016 -0.000699 14 Atom 0.002595 0.000610 0.001040 15 Atom -0.001737 0.006588 -0.004756 16 Atom -0.001717 0.001015 -0.002678 17 Atom -0.001462 0.001349 -0.003838 18 Atom -0.000998 0.006487 -0.001114 19 Atom -0.863390 -1.603909 0.554095 20 Atom -0.179688 -0.306754 0.073980 21 Atom -0.800139 -0.610784 0.355044 22 Atom -0.091187 -0.091434 0.022548 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0429 -5.763 -2.057 -1.922 0.0559 -0.2294 0.9717 1 C(13) Bbb -0.0422 -5.661 -2.020 -1.888 0.7628 0.6378 0.1066 Bcc 0.0851 11.424 4.077 3.811 -0.6442 0.7353 0.2106 Baa -0.0070 -3.716 -1.326 -1.240 0.6287 0.4254 0.6509 2 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 0.7545 -0.1310 -0.6431 Bcc 0.0096 5.101 1.820 1.701 -0.1883 0.8955 -0.4034 Baa -0.0094 -5.027 -1.794 -1.677 0.8699 0.4826 -0.1022 3 H(1) Bbb -0.0041 -2.207 -0.788 -0.736 0.3737 -0.5096 0.7750 Bcc 0.0136 7.234 2.581 2.413 -0.3219 0.7124 0.6236 Baa -0.0100 -5.335 -1.904 -1.780 0.0256 0.1287 0.9914 4 H(1) Bbb -0.0044 -2.338 -0.834 -0.780 0.2906 0.9479 -0.1306 Bcc 0.0144 7.673 2.738 2.560 0.9565 -0.2914 0.0132 Baa -0.0311 -4.172 -1.489 -1.391 0.5829 0.4338 0.6871 5 C(13) Bbb 0.0107 1.439 0.514 0.480 0.2332 0.7207 -0.6529 Bcc 0.0204 2.732 0.975 0.911 0.7784 -0.5407 -0.3189 Baa -0.0177 -2.378 -0.848 -0.793 0.5003 -0.1734 0.8483 6 C(13) Bbb -0.0150 -2.017 -0.720 -0.673 0.8327 -0.1722 -0.5263 Bcc 0.0328 4.395 1.568 1.466 0.2374 0.9697 0.0583 Baa -0.0039 -2.096 -0.748 -0.699 0.1759 0.3186 0.9314 7 H(1) Bbb -0.0028 -1.511 -0.539 -0.504 0.9699 -0.2179 -0.1087 Bcc 0.0068 3.607 1.287 1.203 0.1683 0.9225 -0.3474 Baa -0.0059 -3.166 -1.130 -1.056 0.1013 -0.4422 0.8912 8 H(1) Bbb -0.0038 -2.051 -0.732 -0.684 0.9283 -0.2802 -0.2445 Bcc 0.0098 5.217 1.861 1.740 0.3578 0.8520 0.3821 Baa -0.0082 -1.099 -0.392 -0.367 0.0635 0.3267 0.9430 9 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.9352 -0.3493 0.0580 Bcc 0.0108 1.448 0.517 0.483 0.3484 0.8782 -0.3277 Baa -0.0056 -3.003 -1.072 -1.002 0.2786 0.6401 0.7160 10 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 0.9025 -0.4294 0.0327 Bcc 0.0087 4.662 1.663 1.555 -0.3284 -0.6371 0.6973 Baa -0.0031 -0.418 -0.149 -0.139 0.1215 0.0944 0.9881 11 C(13) Bbb -0.0005 -0.071 -0.025 -0.024 0.7576 -0.6519 -0.0309 Bcc 0.0036 0.488 0.174 0.163 0.6413 0.7524 -0.1507 Baa -0.0016 -0.871 -0.311 -0.291 0.2480 0.1130 0.9622 12 H(1) Bbb -0.0012 -0.646 -0.230 -0.215 0.8017 -0.5816 -0.1383 Bcc 0.0028 1.517 0.541 0.506 0.5439 0.8056 -0.2348 Baa -0.0023 -1.206 -0.430 -0.402 0.2935 -0.0575 0.9542 13 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 -0.5749 0.7869 0.2243 Bcc 0.0041 2.188 0.781 0.730 0.7638 0.6144 -0.1979 Baa -0.0023 -1.252 -0.447 -0.418 0.0708 -0.3018 0.9507 14 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.7826 -0.5742 -0.2406 Bcc 0.0039 2.088 0.745 0.696 0.6185 0.7611 0.1956 Baa -0.0112 -1.507 -0.538 -0.503 0.9190 0.3661 -0.1463 15 C(13) Bbb -0.0094 -1.258 -0.449 -0.419 -0.3271 0.9152 0.2356 Bcc 0.0206 2.764 0.986 0.922 0.2201 -0.1686 0.9608 Baa -0.0066 -3.547 -1.265 -1.183 0.4777 0.8707 0.1172 16 H(1) Bbb -0.0031 -1.638 -0.585 -0.546 0.8731 -0.4557 -0.1730 Bcc 0.0097 5.185 1.850 1.729 0.0972 -0.1850 0.9779 Baa -0.0034 -1.833 -0.654 -0.611 0.8318 0.5348 0.1485 17 H(1) Bbb -0.0025 -1.322 -0.472 -0.441 -0.5099 0.6305 0.5852 Bcc 0.0059 3.155 1.126 1.052 0.2194 -0.5625 0.7972 Baa -0.0051 -2.731 -0.974 -0.911 0.3142 0.9443 -0.0974 18 H(1) Bbb -0.0045 -2.378 -0.849 -0.793 0.7659 -0.3128 -0.5618 Bcc 0.0096 5.109 1.823 1.704 0.5610 -0.1019 0.8215 Baa -1.2767 92.384 32.965 30.816 0.5748 0.1752 0.7993 19 O(17) Bbb -1.2708 91.956 32.812 30.673 0.1327 0.9439 -0.3023 Bcc 2.5476 -184.340 -65.777 -61.489 0.8075 -0.2798 -0.5193 Baa -0.2768 20.033 7.148 6.682 0.5377 0.5869 0.6053 20 O(17) Bbb -0.2222 16.079 5.737 5.363 -0.1184 0.7634 -0.6350 Bcc 0.4991 -36.111 -12.885 -12.045 0.8348 -0.2698 -0.4799 Baa -0.7177 51.934 18.531 17.323 0.2327 0.8159 -0.5293 21 O(17) Bbb -0.7026 50.838 18.140 16.958 0.5344 0.3474 0.7705 Bcc 1.4203 -102.771 -36.671 -34.281 0.8125 -0.4622 -0.3552 Baa -0.1140 -60.848 -21.712 -20.297 0.4452 0.4771 0.7577 22 H(1) Bbb -0.0913 -48.712 -17.382 -16.249 0.0965 0.8158 -0.5703 Bcc 0.2053 109.561 39.094 36.546 0.8902 -0.3270 -0.3172 --------------------------------------------------------------------------------- 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 ----1791.7771 -13.8891 -4.8675 -1.9843 -0.0007 0.0006 Low frequencies --- 0.0011 109.9708 140.9099 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.1175943 7.9515025 5.1831017 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 -- -1791.7768 109.9491 140.8974 Red. masses -- 1.1301 3.8528 2.4401 Frc consts -- 2.1377 0.0274 0.0285 IR Inten -- 4442.0333 0.4157 0.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.05 -0.08 -0.08 0.00 -0.10 2 1 -0.03 0.02 0.02 -0.03 -0.02 -0.22 -0.11 -0.06 -0.21 3 1 0.00 -0.01 0.00 -0.01 0.21 -0.10 -0.16 0.12 -0.10 4 1 0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.07 -0.11 5 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.01 0.00 0.06 6 6 0.00 0.00 0.00 0.00 0.04 -0.06 0.00 -0.02 0.19 7 1 0.03 0.00 -0.01 -0.02 0.00 -0.12 0.00 0.07 0.37 8 1 0.00 0.00 0.00 -0.01 0.11 -0.07 0.04 -0.23 0.23 9 6 0.00 0.01 -0.01 0.02 0.05 -0.02 -0.05 0.02 0.01 10 1 0.00 -0.01 0.00 0.10 0.19 -0.06 -0.18 0.08 0.00 11 6 0.00 0.00 0.00 0.02 -0.01 0.21 -0.01 0.01 -0.12 12 1 0.00 -0.01 0.00 0.05 0.10 0.40 -0.09 0.03 -0.06 13 1 0.01 0.01 0.00 0.04 0.06 0.17 -0.06 0.02 -0.27 14 1 0.00 0.00 0.00 -0.04 -0.23 0.26 0.14 -0.03 -0.12 15 6 0.00 0.00 0.00 0.01 -0.22 0.06 0.19 0.00 0.01 16 1 0.00 0.00 -0.01 0.04 -0.21 0.11 0.14 -0.16 0.15 17 1 0.00 0.00 -0.02 -0.07 -0.28 -0.05 0.45 -0.01 -0.03 18 1 0.00 0.00 0.01 0.04 -0.29 0.15 0.10 0.18 -0.11 19 8 0.05 -0.04 0.00 0.06 0.08 0.18 -0.04 0.00 0.06 20 8 -0.02 -0.03 -0.01 -0.02 -0.03 -0.15 0.03 -0.01 -0.09 21 8 0.03 0.03 0.02 -0.10 0.05 -0.17 -0.05 0.01 0.00 22 1 -0.87 0.47 0.09 -0.02 0.01 -0.01 -0.02 0.02 0.06 4 5 6 A A A Frequencies -- 210.3395 211.0594 222.8041 Red. masses -- 1.0638 1.7639 1.3812 Frc consts -- 0.0277 0.0463 0.0404 IR Inten -- 0.1242 1.4665 1.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.06 0.09 0.01 0.04 0.07 -0.02 2 1 -0.03 -0.03 -0.05 -0.05 -0.03 -0.20 0.43 0.28 0.27 3 1 0.04 0.07 -0.01 0.23 0.34 -0.06 -0.15 -0.33 0.08 4 1 0.02 -0.02 0.06 0.06 0.04 0.30 -0.11 0.38 -0.41 5 6 0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 6 6 0.01 -0.01 0.02 0.01 -0.08 -0.01 0.01 -0.06 0.02 7 1 0.01 0.00 0.05 0.01 -0.05 0.06 0.01 -0.04 0.07 8 1 0.01 -0.04 0.02 0.02 -0.15 0.00 0.01 -0.11 0.03 9 6 0.01 0.00 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 10 1 0.02 0.01 0.01 0.05 0.02 -0.04 0.01 0.02 -0.02 11 6 -0.01 0.02 0.01 -0.07 0.07 0.07 -0.05 0.06 0.01 12 1 0.22 -0.21 -0.47 -0.17 0.12 0.17 -0.10 0.03 -0.03 13 1 0.06 -0.20 0.50 -0.01 0.22 0.03 -0.01 0.11 0.06 14 1 -0.32 0.50 -0.06 -0.11 -0.03 0.09 -0.11 0.10 0.01 15 6 0.01 -0.01 0.01 -0.07 0.00 -0.01 0.00 -0.03 0.00 16 1 -0.02 -0.06 0.03 -0.27 -0.31 0.07 0.09 0.12 -0.04 17 1 0.08 -0.01 -0.01 0.30 -0.01 -0.09 -0.18 -0.02 0.03 18 1 -0.02 0.05 0.00 -0.26 0.35 -0.02 0.09 -0.18 0.02 19 8 0.00 0.00 0.01 -0.05 -0.03 -0.03 -0.04 -0.02 0.01 20 8 0.00 -0.01 -0.01 0.09 -0.02 -0.05 0.06 -0.02 -0.05 21 8 -0.02 0.01 -0.04 0.03 -0.02 0.06 -0.01 0.00 0.03 22 1 -0.01 -0.01 -0.02 0.01 0.05 0.04 0.00 0.03 0.05 7 8 9 A A A Frequencies -- 261.0947 291.5287 308.8913 Red. masses -- 1.2681 2.9858 2.8747 Frc consts -- 0.0509 0.1495 0.1616 IR Inten -- 0.8097 1.7977 0.6219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.14 0.14 -0.02 -0.09 0.01 -0.07 2 1 -0.24 -0.12 -0.26 0.16 0.03 -0.23 0.01 0.03 -0.07 3 1 0.04 0.29 -0.10 0.28 0.38 -0.09 -0.20 -0.02 -0.05 4 1 0.04 -0.15 0.19 0.07 0.20 0.23 -0.10 0.05 -0.20 5 6 -0.01 0.02 0.00 0.02 -0.06 0.01 -0.06 -0.02 -0.01 6 6 0.01 -0.03 0.03 0.01 -0.05 0.07 0.00 -0.02 0.08 7 1 0.04 0.00 0.09 -0.03 -0.02 0.12 -0.01 0.04 0.21 8 1 0.02 -0.10 0.05 -0.02 -0.10 0.09 -0.05 -0.16 0.12 9 6 0.01 -0.02 0.00 0.01 0.01 0.09 0.06 0.07 0.04 10 1 0.00 0.01 -0.01 -0.01 -0.08 0.11 0.01 0.10 0.03 11 6 -0.01 0.01 0.01 -0.01 0.06 -0.08 0.20 -0.09 -0.01 12 1 -0.01 -0.01 -0.01 -0.18 0.05 -0.06 0.40 -0.08 -0.05 13 1 0.01 0.02 0.04 -0.03 0.14 -0.26 0.09 -0.31 -0.02 14 1 -0.04 0.03 0.01 0.18 0.08 -0.10 0.29 -0.08 -0.02 15 6 -0.03 0.05 0.00 0.00 -0.09 0.02 -0.19 -0.06 0.02 16 1 0.18 0.42 -0.16 0.09 0.05 -0.02 -0.31 -0.19 -0.01 17 1 -0.49 0.08 0.12 -0.23 -0.12 0.01 -0.15 -0.09 -0.04 18 1 0.19 -0.35 0.04 0.11 -0.29 0.10 -0.26 0.04 0.17 19 8 -0.01 0.02 0.00 -0.05 -0.10 -0.06 -0.07 -0.04 -0.04 20 8 0.07 -0.03 -0.05 -0.10 0.01 0.15 0.09 0.06 -0.01 21 8 0.01 -0.02 0.04 0.00 0.07 -0.15 0.05 0.10 0.00 22 1 0.01 0.04 0.04 -0.03 -0.09 -0.17 0.04 0.09 0.01 10 11 12 A A A Frequencies -- 317.0872 367.6109 411.4207 Red. masses -- 4.1553 3.1070 2.5363 Frc consts -- 0.2462 0.2474 0.2529 IR Inten -- 5.0944 1.1887 1.9149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.13 -0.07 -0.11 -0.05 -0.01 -0.04 0.11 2 1 0.04 0.10 -0.18 -0.13 -0.10 -0.02 -0.20 0.04 0.31 3 1 -0.31 0.12 -0.09 -0.20 -0.14 -0.02 0.15 -0.21 0.10 4 1 -0.12 0.15 -0.31 0.01 -0.21 -0.18 0.04 -0.13 0.17 5 6 -0.02 0.07 0.03 0.03 -0.02 0.00 -0.01 0.13 -0.10 6 6 -0.03 0.02 0.06 0.08 -0.06 -0.06 0.02 0.03 0.08 7 1 0.10 0.02 0.03 0.13 -0.13 -0.20 0.17 0.14 0.25 8 1 -0.08 0.03 0.06 0.04 0.10 -0.09 -0.06 -0.19 0.13 9 6 -0.06 -0.08 0.09 0.16 -0.09 0.07 0.01 -0.02 0.08 10 1 -0.11 -0.11 0.10 0.21 -0.16 0.09 -0.04 0.01 0.07 11 6 -0.11 -0.01 -0.02 0.03 0.13 -0.05 -0.01 0.04 -0.02 12 1 -0.23 -0.04 -0.04 -0.29 0.08 -0.06 -0.12 0.00 -0.05 13 1 -0.09 0.06 -0.06 0.11 0.38 -0.18 0.00 0.09 -0.08 14 1 -0.05 0.05 -0.03 0.13 0.22 -0.07 0.07 0.10 -0.03 15 6 -0.12 0.04 0.05 -0.07 0.07 0.01 -0.01 -0.15 -0.07 16 1 -0.25 -0.11 0.03 -0.17 0.02 -0.09 0.01 -0.25 0.10 17 1 -0.01 0.03 0.01 0.03 0.13 0.09 -0.08 -0.31 -0.36 18 1 -0.22 0.20 0.14 -0.15 0.22 0.01 0.02 -0.25 0.10 19 8 0.20 0.09 0.03 -0.03 0.03 0.08 0.01 0.15 -0.10 20 8 0.02 -0.09 0.06 0.06 -0.11 0.09 0.04 -0.07 0.00 21 8 0.20 -0.15 -0.12 -0.13 0.10 -0.07 -0.04 -0.02 0.01 22 1 0.02 -0.05 -0.38 -0.03 0.05 0.11 -0.07 0.10 -0.06 13 14 15 A A A Frequencies -- 433.2239 481.8451 504.2724 Red. masses -- 2.6308 3.6172 2.4510 Frc consts -- 0.2909 0.4948 0.3672 IR Inten -- 3.1704 4.3347 5.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.09 -0.10 -0.04 -0.01 -0.06 0.09 -0.01 -0.03 2 1 0.15 -0.08 -0.08 -0.07 -0.05 -0.13 0.16 -0.03 -0.09 3 1 0.10 -0.12 -0.09 -0.30 0.05 -0.02 0.14 0.04 -0.05 4 1 0.14 -0.09 -0.15 0.05 -0.13 -0.25 0.04 0.06 0.03 5 6 0.12 -0.04 -0.08 0.11 0.09 0.10 0.03 -0.05 -0.02 6 6 0.05 -0.02 0.08 0.13 0.12 0.01 -0.08 0.12 0.04 7 1 0.03 0.16 0.43 0.06 0.08 -0.04 -0.10 -0.08 -0.34 8 1 0.06 -0.43 0.16 0.25 0.20 -0.02 -0.29 0.52 -0.02 9 6 -0.03 0.04 -0.04 0.06 0.04 -0.07 -0.06 0.07 0.19 10 1 -0.06 0.05 -0.05 0.05 0.08 -0.08 -0.17 0.21 0.16 11 6 -0.03 0.01 0.01 0.03 0.10 0.01 0.03 0.03 -0.01 12 1 -0.01 0.03 0.04 -0.05 0.10 0.02 0.00 -0.04 -0.13 13 1 -0.01 0.02 0.04 0.12 0.23 0.07 -0.08 -0.08 -0.13 14 1 -0.08 -0.03 0.02 -0.08 0.11 0.02 0.25 0.18 -0.06 15 6 -0.11 0.03 -0.05 -0.01 -0.03 0.20 -0.03 0.01 -0.03 16 1 -0.26 0.01 -0.28 -0.10 -0.15 0.22 -0.09 0.00 -0.12 17 1 -0.17 0.08 0.05 -0.10 -0.15 0.02 -0.03 0.04 0.02 18 1 -0.18 0.12 0.13 -0.02 -0.06 0.48 -0.06 0.06 0.01 19 8 0.12 0.04 0.04 -0.06 -0.09 -0.18 0.04 -0.05 -0.03 20 8 -0.11 0.05 0.01 -0.10 -0.02 -0.04 0.07 -0.08 -0.08 21 8 -0.09 -0.01 0.06 -0.04 -0.14 0.06 -0.08 -0.06 0.05 22 1 0.03 -0.10 0.20 -0.04 -0.07 0.04 0.03 -0.04 0.21 16 17 18 A A A Frequencies -- 548.3027 621.1454 783.8608 Red. masses -- 4.0784 3.6007 3.3239 Frc consts -- 0.7224 0.8185 1.2033 IR Inten -- 16.3653 14.6511 0.5726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.15 0.12 0.07 -0.10 0.06 0.07 2 1 -0.02 0.03 0.07 0.01 0.10 -0.02 -0.06 0.06 0.05 3 1 0.08 -0.04 0.02 -0.14 0.21 0.06 -0.12 0.11 0.07 4 1 -0.07 0.05 0.12 -0.25 0.27 0.11 -0.13 0.11 0.08 5 6 -0.08 -0.06 -0.03 -0.11 -0.02 0.02 0.04 -0.02 0.04 6 6 -0.02 -0.01 -0.01 -0.05 -0.06 -0.04 0.17 0.19 0.11 7 1 -0.10 0.06 0.14 -0.05 0.04 0.15 0.17 0.12 -0.02 8 1 -0.05 -0.17 0.02 -0.02 -0.25 0.00 0.27 0.32 0.08 9 6 0.09 0.13 -0.01 0.06 0.00 -0.03 0.03 -0.03 -0.04 10 1 0.18 0.22 -0.04 0.16 0.01 -0.04 -0.17 -0.08 -0.01 11 6 0.21 0.18 0.00 0.09 0.06 0.00 -0.04 -0.04 -0.02 12 1 0.14 0.15 -0.06 0.06 0.05 -0.01 -0.14 -0.01 0.07 13 1 0.18 0.19 -0.08 0.10 0.09 -0.02 0.12 0.16 0.13 14 1 0.30 0.26 -0.03 0.12 0.08 -0.01 -0.29 -0.09 0.02 15 6 -0.02 0.00 -0.10 0.01 -0.01 -0.02 -0.05 -0.04 -0.25 16 1 0.04 0.08 -0.12 0.14 0.04 0.14 -0.12 -0.06 -0.37 17 1 0.04 0.08 0.01 0.12 0.01 0.00 -0.11 -0.04 -0.24 18 1 -0.02 0.03 -0.27 0.04 -0.04 -0.25 -0.07 -0.02 -0.17 19 8 -0.09 0.04 0.15 0.27 -0.08 -0.10 -0.01 -0.14 0.09 20 8 -0.14 -0.03 -0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 21 8 0.08 -0.24 0.01 -0.14 0.00 0.04 0.01 0.01 -0.01 22 1 -0.18 -0.07 -0.39 0.20 -0.18 0.48 0.05 -0.08 0.12 19 20 21 A A A Frequencies -- 845.9597 892.4635 907.2526 Red. masses -- 2.6485 1.8851 2.0054 Frc consts -- 1.1167 0.8846 0.9726 IR Inten -- 2.8013 7.1265 8.3240 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.04 -0.01 -0.02 0.04 0.02 0.09 -0.01 2 1 0.15 -0.03 -0.03 0.15 -0.07 -0.12 -0.41 0.14 0.21 3 1 0.19 -0.04 -0.07 -0.08 0.10 0.03 -0.12 -0.12 0.05 4 1 -0.05 0.09 0.06 -0.06 0.06 -0.01 0.24 -0.27 -0.11 5 6 -0.06 0.00 -0.02 0.03 -0.07 0.05 0.06 0.12 -0.02 6 6 -0.10 0.22 -0.05 -0.01 -0.09 0.10 -0.04 -0.08 -0.05 7 1 -0.13 0.45 0.39 -0.19 -0.29 -0.24 -0.04 -0.05 0.00 8 1 -0.05 -0.24 0.04 0.02 0.30 0.02 -0.02 -0.08 -0.05 9 6 0.00 0.03 -0.09 -0.04 0.03 -0.08 -0.06 0.08 -0.02 10 1 -0.02 -0.27 -0.01 -0.27 -0.13 -0.02 -0.02 -0.02 0.01 11 6 0.02 0.02 -0.05 0.04 0.08 -0.06 -0.02 0.07 -0.01 12 1 0.17 0.15 0.15 0.40 0.27 0.20 0.35 0.16 0.06 13 1 0.11 0.06 0.15 0.08 -0.04 0.21 -0.18 -0.25 -0.01 14 1 -0.25 -0.19 0.03 -0.24 -0.26 0.04 0.08 -0.11 0.02 15 6 -0.01 -0.01 0.07 0.01 -0.01 -0.04 0.03 0.04 -0.05 16 1 0.06 0.07 0.09 -0.06 -0.04 -0.11 -0.07 -0.09 -0.03 17 1 0.07 0.06 0.16 -0.05 -0.02 -0.05 -0.12 -0.09 -0.26 18 1 0.00 0.01 -0.10 0.00 0.00 0.06 0.03 -0.01 0.24 19 8 -0.03 -0.04 0.01 0.02 0.10 -0.06 0.00 -0.11 0.07 20 8 0.11 -0.12 0.11 0.03 -0.04 0.06 0.04 -0.05 0.06 21 8 -0.03 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 -0.03 -0.03 22 1 0.00 0.04 0.06 -0.08 0.05 -0.16 0.07 -0.11 0.21 22 23 24 A A A Frequencies -- 937.8507 948.1505 986.2214 Red. masses -- 2.1098 1.4294 1.7125 Frc consts -- 1.0933 0.7571 0.9814 IR Inten -- 7.4350 1.5963 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.07 -0.07 0.05 -0.06 0.00 -0.02 -0.08 2 1 -0.01 -0.03 -0.01 -0.25 0.21 0.31 -0.06 0.07 0.13 3 1 0.09 -0.09 -0.06 0.35 -0.25 -0.09 0.29 -0.19 -0.11 4 1 0.15 -0.12 -0.08 -0.09 0.03 0.26 -0.04 0.01 0.14 5 6 -0.11 0.11 0.02 0.02 -0.01 -0.08 -0.11 0.01 -0.04 6 6 -0.07 -0.02 0.09 -0.03 -0.01 0.04 0.16 -0.02 0.03 7 1 -0.03 -0.13 -0.12 -0.02 -0.06 -0.07 0.45 -0.06 -0.14 8 1 -0.14 0.20 0.05 -0.13 0.09 0.03 0.15 0.13 0.00 9 6 0.02 -0.10 -0.02 0.01 -0.04 -0.01 -0.03 0.03 0.02 10 1 -0.18 -0.11 -0.01 -0.14 -0.06 0.01 -0.14 0.06 0.03 11 6 0.10 0.00 -0.02 0.05 -0.01 -0.02 -0.05 0.06 -0.02 12 1 -0.10 0.03 0.08 -0.06 0.02 0.05 0.29 0.14 0.06 13 1 0.33 0.32 0.16 0.19 0.18 0.10 -0.18 -0.23 0.02 14 1 -0.20 0.00 0.01 -0.14 -0.02 0.01 0.02 -0.14 0.02 15 6 -0.05 0.07 -0.02 0.08 -0.03 0.06 -0.06 -0.03 0.06 16 1 0.13 -0.02 0.40 -0.15 -0.02 -0.30 0.15 0.12 0.21 17 1 0.00 -0.14 -0.39 -0.07 0.10 0.30 0.15 0.06 0.18 18 1 0.08 -0.15 -0.08 -0.05 0.16 0.29 -0.01 -0.04 -0.35 19 8 0.02 -0.05 0.04 0.01 -0.01 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 -0.03 -0.02 0.02 -0.02 -0.01 0.01 0.01 21 8 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 22 1 0.09 -0.08 0.12 0.03 -0.04 0.05 0.01 -0.03 0.02 25 26 27 A A A Frequencies -- 1021.5234 1061.2309 1088.2102 Red. masses -- 1.2990 1.8883 5.4960 Frc consts -- 0.7987 1.2530 3.8346 IR Inten -- 1.5063 3.7818 64.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.03 -0.02 -0.03 0.07 0.00 0.00 0.00 2 1 -0.32 0.05 0.05 0.20 -0.12 -0.17 -0.01 0.00 0.00 3 1 -0.30 -0.03 0.12 -0.19 0.23 0.06 -0.02 0.02 0.01 4 1 0.32 -0.32 -0.24 -0.09 0.11 -0.08 0.01 0.00 -0.02 5 6 0.03 -0.02 0.01 0.04 0.03 -0.04 0.00 0.04 -0.03 6 6 -0.01 0.01 0.00 0.01 0.01 -0.09 0.00 -0.01 0.00 7 1 -0.06 0.01 0.02 0.48 0.14 0.05 -0.01 -0.01 -0.01 8 1 -0.15 -0.02 0.02 -0.18 -0.24 -0.02 -0.09 -0.03 0.01 9 6 0.00 0.00 0.02 -0.11 -0.12 0.10 0.04 -0.06 0.06 10 1 -0.13 -0.02 0.03 -0.35 -0.24 0.14 0.06 -0.08 0.06 11 6 0.02 -0.02 -0.02 0.07 0.09 -0.02 0.00 -0.03 -0.02 12 1 -0.06 0.01 0.05 0.25 0.19 0.13 -0.07 -0.01 0.04 13 1 0.12 0.11 0.07 0.10 0.04 0.13 0.05 0.01 0.07 14 1 -0.14 -0.03 0.00 0.00 -0.06 0.03 -0.14 -0.10 0.00 15 6 -0.05 -0.09 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 0.09 0.15 -0.07 -0.03 0.00 -0.09 -0.01 0.00 -0.03 17 1 0.17 0.13 0.35 -0.01 0.02 0.07 -0.01 -0.01 -0.01 18 1 -0.06 0.02 -0.44 0.00 0.03 0.08 -0.01 0.02 0.05 19 8 0.00 0.02 -0.03 -0.02 -0.02 0.02 0.03 -0.07 0.03 20 8 0.00 0.00 -0.01 -0.03 0.03 -0.06 0.21 0.34 0.07 21 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.23 -0.24 -0.08 22 1 0.00 0.02 0.00 0.00 0.04 0.04 -0.45 0.23 -0.60 28 29 30 A A A Frequencies -- 1105.8624 1172.7724 1185.1903 Red. masses -- 2.1256 2.0648 2.0609 Frc consts -- 1.5316 1.6732 1.7056 IR Inten -- 4.7943 6.6168 12.1389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.04 -0.05 0.04 0.03 -0.06 0.02 2 1 0.01 -0.02 -0.04 0.14 -0.11 -0.12 0.17 -0.10 -0.10 3 1 -0.09 0.08 0.04 -0.11 0.16 0.03 -0.03 0.12 0.00 4 1 -0.08 0.07 0.00 -0.01 0.06 -0.10 -0.03 0.06 -0.07 5 6 0.05 -0.07 -0.13 -0.06 0.13 -0.02 -0.10 0.12 0.03 6 6 0.07 -0.04 -0.05 -0.07 -0.01 0.06 0.02 -0.08 -0.03 7 1 0.06 -0.02 -0.03 0.15 -0.03 -0.04 0.32 -0.06 -0.08 8 1 -0.39 -0.10 0.01 -0.35 0.12 0.07 0.11 0.01 -0.06 9 6 0.07 0.16 0.08 0.19 -0.01 0.02 -0.09 0.14 -0.05 10 1 -0.20 0.25 0.08 0.41 0.15 -0.03 -0.28 0.28 -0.07 11 6 -0.02 -0.09 -0.09 -0.09 0.01 -0.08 0.06 -0.08 0.03 12 1 -0.19 0.00 0.11 0.18 0.10 0.04 -0.30 -0.15 -0.03 13 1 0.16 0.12 0.14 -0.16 -0.23 0.06 0.18 0.25 -0.06 14 1 -0.47 -0.19 -0.03 -0.16 -0.31 -0.01 -0.08 0.20 -0.02 15 6 -0.02 0.08 0.05 0.04 -0.06 -0.01 0.05 -0.06 -0.02 16 1 0.08 -0.03 0.35 -0.05 0.02 -0.26 -0.08 -0.01 -0.28 17 1 0.03 -0.08 -0.22 -0.04 0.08 0.24 -0.08 0.08 0.22 18 1 0.09 -0.12 0.10 -0.08 0.15 0.06 -0.07 0.14 0.06 19 8 -0.01 -0.01 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 20 8 -0.01 -0.03 0.01 -0.05 0.00 -0.02 0.04 -0.02 0.07 21 8 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.04 -0.04 22 1 -0.01 -0.08 0.02 0.07 0.04 0.15 0.09 0.11 0.31 31 32 33 A A A Frequencies -- 1213.9326 1217.5799 1261.4099 Red. masses -- 1.8774 2.6405 1.8522 Frc consts -- 1.6300 2.3063 1.7364 IR Inten -- 58.0043 17.8075 54.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.04 0.02 0.00 -0.07 0.04 0.05 0.02 2 1 0.13 0.08 0.11 -0.03 0.05 0.08 -0.13 -0.02 -0.06 3 1 0.23 0.00 -0.09 0.18 -0.19 -0.07 -0.16 -0.07 0.08 4 1 -0.18 0.13 0.21 0.08 -0.11 0.06 0.15 -0.13 -0.10 5 6 0.18 0.06 0.08 -0.11 -0.01 0.22 -0.11 -0.17 -0.04 6 6 -0.04 -0.04 -0.01 0.02 -0.02 -0.12 0.02 0.04 0.03 7 1 -0.14 -0.03 0.04 -0.18 0.09 0.16 0.16 0.04 -0.01 8 1 -0.07 -0.01 -0.01 0.42 -0.21 -0.11 0.07 0.05 0.03 9 6 0.01 0.00 0.03 0.02 0.06 0.20 0.01 -0.02 0.00 10 1 0.04 -0.07 0.05 0.08 -0.08 0.23 0.08 -0.18 0.03 11 6 0.00 0.00 -0.01 0.00 -0.02 -0.10 -0.01 0.01 0.01 12 1 0.00 0.01 0.02 -0.02 0.12 0.18 0.04 0.00 -0.02 13 1 0.01 -0.01 0.03 0.12 0.00 0.20 -0.05 -0.04 -0.01 14 1 -0.04 -0.03 0.00 -0.33 -0.21 -0.02 0.05 -0.01 0.01 15 6 -0.08 -0.02 -0.02 0.05 0.00 -0.06 0.04 0.05 0.00 16 1 0.11 0.11 0.11 -0.12 -0.09 -0.21 -0.07 -0.14 0.08 17 1 0.16 0.01 -0.01 -0.16 -0.03 -0.09 -0.11 0.00 -0.05 18 1 -0.01 -0.08 -0.30 -0.02 0.07 0.12 0.06 -0.03 0.25 19 8 -0.04 0.03 -0.01 0.01 0.03 -0.04 -0.02 0.06 -0.01 20 8 -0.01 0.03 0.01 -0.02 0.00 -0.06 -0.01 0.05 0.01 21 8 0.03 -0.06 -0.06 0.00 0.00 0.02 0.02 -0.07 -0.07 22 1 0.12 0.38 0.61 0.04 0.00 -0.06 0.15 0.38 0.68 34 35 36 A A A Frequencies -- 1306.3305 1324.3853 1367.3481 Red. masses -- 1.4394 1.3799 1.2850 Frc consts -- 1.4472 1.4260 1.4155 IR Inten -- 6.6092 2.5531 10.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.00 2 1 0.02 0.07 0.05 -0.01 -0.01 -0.02 -0.07 0.00 0.02 3 1 0.09 -0.15 -0.02 -0.02 0.03 0.02 -0.05 0.03 0.00 4 1 0.08 -0.14 0.10 0.00 0.01 -0.04 -0.03 0.06 -0.01 5 6 0.04 -0.07 0.13 0.04 -0.01 -0.07 -0.02 0.00 -0.01 6 6 -0.07 0.02 -0.01 -0.08 -0.01 0.04 0.05 0.03 -0.02 7 1 0.70 0.10 -0.06 0.25 -0.01 -0.05 -0.41 -0.02 0.02 8 1 -0.36 -0.09 0.04 0.51 0.11 -0.04 0.04 -0.10 0.00 9 6 0.01 -0.03 -0.05 -0.10 0.00 0.04 -0.03 -0.12 0.02 10 1 0.05 0.41 -0.16 0.67 0.17 -0.04 -0.12 0.80 -0.19 11 6 0.00 0.00 -0.01 0.02 -0.02 -0.06 -0.01 0.02 -0.03 12 1 0.06 0.00 -0.02 0.02 0.09 0.15 0.12 0.08 0.05 13 1 0.02 0.05 -0.02 0.17 0.12 0.13 0.06 0.03 0.13 14 1 -0.01 -0.01 -0.01 -0.11 0.00 -0.05 0.08 -0.04 -0.02 15 6 0.00 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 16 1 -0.05 -0.06 -0.01 0.08 0.05 0.11 0.00 -0.01 0.01 17 1 -0.02 -0.04 -0.13 0.08 0.03 0.06 -0.03 0.00 0.01 18 1 0.04 -0.06 -0.01 -0.02 -0.01 0.05 -0.01 0.02 0.01 19 8 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 0.04 21 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 22 1 -0.01 -0.03 -0.12 -0.03 -0.03 -0.01 0.04 0.17 0.08 37 38 39 A A A Frequencies -- 1395.0275 1408.2973 1421.0410 Red. masses -- 1.2597 1.3207 1.2686 Frc consts -- 1.4444 1.5433 1.5094 IR Inten -- 8.0968 1.4310 13.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.06 0.00 0.00 0.00 -0.02 0.01 0.00 2 1 0.39 -0.10 -0.37 0.03 -0.01 -0.02 0.11 -0.01 -0.06 3 1 0.43 -0.26 -0.01 0.01 -0.02 0.00 0.08 -0.06 -0.01 4 1 0.23 -0.38 -0.25 0.00 0.00 0.02 0.05 -0.09 -0.02 5 6 0.01 0.01 -0.04 -0.02 0.01 0.02 -0.01 0.01 0.01 6 6 -0.02 0.00 0.00 0.10 0.02 0.01 0.02 -0.01 -0.01 7 1 -0.04 0.01 0.02 -0.14 -0.08 -0.09 -0.06 0.01 0.04 8 1 0.18 0.03 -0.03 -0.44 -0.10 0.09 -0.13 0.03 0.00 9 6 0.03 -0.01 0.01 -0.10 0.01 -0.01 0.02 0.02 0.00 10 1 -0.14 0.08 0.00 0.48 -0.14 -0.01 -0.03 -0.10 0.03 11 6 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.10 -0.08 -0.01 12 1 0.00 -0.01 -0.02 0.10 0.08 0.14 0.47 0.13 0.20 13 1 -0.01 -0.01 0.02 0.08 0.12 0.01 0.19 0.41 0.07 14 1 0.02 -0.03 0.00 0.03 0.16 -0.05 0.34 0.32 -0.13 15 6 0.01 0.00 0.05 0.03 0.01 0.08 -0.01 -0.01 -0.06 16 1 -0.08 0.04 -0.15 -0.16 0.03 -0.28 0.11 -0.04 0.19 17 1 -0.02 -0.10 -0.14 -0.16 -0.21 -0.29 0.07 0.14 0.21 18 1 0.02 0.02 -0.18 0.00 0.11 -0.33 -0.02 -0.04 0.24 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 0.05 0.02 0.00 -0.02 0.06 0.01 0.01 -0.03 40 41 42 A A A Frequencies -- 1422.7816 1458.0917 1478.6028 Red. masses -- 1.3849 1.0917 1.0526 Frc consts -- 1.6517 1.3675 1.3559 IR Inten -- 10.0167 2.4792 2.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.02 0.00 0.00 -0.03 -0.02 -0.03 2 1 -0.21 0.03 0.14 -0.13 -0.07 -0.11 0.37 0.26 0.41 3 1 -0.15 0.14 0.00 -0.01 -0.12 0.03 -0.09 0.44 -0.07 4 1 -0.10 0.19 0.02 -0.06 0.13 0.00 0.17 -0.35 0.08 5 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.02 6 6 -0.09 0.00 0.00 0.02 -0.07 -0.03 0.00 -0.02 -0.01 7 1 0.16 0.00 -0.06 0.02 0.28 0.59 -0.01 0.08 0.17 8 1 0.39 -0.04 -0.04 -0.12 0.63 -0.15 0.01 0.19 -0.04 9 6 0.09 0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.30 0.02 0.04 0.04 0.04 -0.02 0.01 0.01 0.00 11 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.24 0.04 0.05 0.03 -0.02 -0.05 0.01 -0.03 -0.07 13 1 0.09 0.20 0.06 0.03 0.05 0.02 0.03 0.04 0.03 14 1 0.21 0.10 -0.05 0.03 -0.05 0.01 0.03 -0.08 0.01 15 6 0.01 0.01 0.09 0.00 0.01 0.02 0.03 0.01 0.00 16 1 -0.17 0.04 -0.27 -0.07 0.02 -0.12 -0.03 -0.16 0.14 17 1 -0.07 -0.20 -0.29 0.09 -0.04 -0.07 -0.29 0.01 0.05 18 1 0.04 0.02 -0.35 0.05 -0.08 -0.03 -0.02 0.10 -0.16 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.05 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1491.2710 1495.4861 1497.7336 Red. masses -- 1.0449 1.0524 1.0503 Frc consts -- 1.3691 1.3868 1.3881 IR Inten -- 6.4685 4.7160 3.0577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.04 2 1 0.03 0.05 0.10 0.00 0.09 0.21 0.31 0.07 0.01 3 1 0.02 0.12 -0.02 0.18 0.31 -0.08 -0.38 -0.11 0.07 4 1 0.03 -0.05 -0.05 0.05 -0.06 -0.26 0.09 -0.21 0.47 5 6 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 -0.02 6 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.03 0.05 -0.03 -0.03 -0.06 -0.03 0.00 -0.01 8 1 -0.01 0.07 -0.01 -0.03 -0.07 0.02 0.03 0.00 0.00 9 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.07 0.00 -0.02 0.07 0.00 0.00 -0.03 0.01 0.00 11 6 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.30 0.25 0.53 0.11 -0.07 -0.16 -0.01 -0.01 -0.01 13 1 -0.12 -0.41 0.17 0.03 0.13 -0.08 0.01 0.00 0.03 14 1 0.05 0.46 -0.12 -0.05 -0.13 0.04 0.03 -0.01 0.00 15 6 -0.01 0.01 0.00 -0.03 0.03 0.01 -0.02 -0.02 0.02 16 1 -0.10 -0.05 -0.08 -0.22 -0.01 -0.29 0.14 0.37 -0.23 17 1 0.13 0.03 0.02 0.48 0.05 0.00 0.35 -0.11 -0.21 18 1 0.09 -0.16 0.01 0.22 -0.44 0.14 -0.06 0.03 0.25 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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.05 -0.03 0.04 0.05 -0.01 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1506.8329 1521.8915 1534.7277 Red. masses -- 1.0521 1.0597 1.1107 Frc consts -- 1.4075 1.4462 1.5413 IR Inten -- 18.5074 11.2851 359.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 2 1 -0.01 -0.01 -0.02 -0.14 0.05 0.16 -0.07 0.00 0.02 3 1 0.02 -0.01 0.00 0.28 0.27 -0.09 0.01 0.00 0.00 4 1 -0.01 0.02 -0.02 0.01 0.02 -0.38 -0.01 0.03 -0.02 5 6 0.00 0.00 0.01 -0.01 -0.04 0.02 0.01 0.00 -0.01 6 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 1 0.03 -0.02 -0.05 0.04 0.04 0.05 0.06 -0.01 -0.01 8 1 -0.06 -0.05 0.02 -0.06 0.05 0.00 -0.01 0.00 0.00 9 6 -0.02 0.03 -0.02 0.00 0.00 -0.01 -0.01 0.03 -0.01 10 1 0.02 -0.07 0.00 -0.03 0.00 -0.01 0.02 -0.07 0.01 11 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 -0.08 -0.11 -0.03 0.01 0.03 -0.04 -0.02 -0.04 13 1 0.19 -0.06 0.62 -0.01 -0.03 0.03 0.03 0.02 0.06 14 1 0.56 -0.32 -0.01 0.03 0.03 -0.01 0.06 -0.04 0.00 15 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 16 1 -0.02 -0.02 -0.01 0.34 0.42 -0.01 0.04 0.03 0.02 17 1 0.03 0.02 0.02 0.04 -0.16 -0.24 -0.06 -0.04 -0.06 18 1 0.02 -0.04 0.01 -0.24 0.36 0.23 -0.03 0.07 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 22 1 -0.05 -0.09 0.04 -0.04 -0.06 0.05 0.47 0.76 -0.38 49 50 51 A A A Frequencies -- 3046.3440 3052.5690 3056.3184 Red. masses -- 1.0572 1.0346 1.0387 Frc consts -- 5.7806 5.6800 5.7164 IR Inten -- 10.7544 14.0463 25.5724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.02 -0.02 -0.01 2 1 0.01 -0.08 0.04 -0.06 0.50 -0.26 -0.03 0.28 -0.15 3 1 -0.02 -0.01 -0.08 0.10 0.06 0.43 0.05 0.04 0.25 4 1 0.06 0.04 0.01 -0.38 -0.24 -0.04 -0.22 -0.14 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 7 1 -0.08 0.56 -0.31 0.00 -0.02 0.01 -0.03 0.19 -0.10 8 1 0.07 0.12 0.65 0.00 0.00 -0.02 0.02 0.04 0.20 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.01 -0.03 -0.14 0.00 -0.01 -0.05 0.01 0.03 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.04 0.00 -0.01 0.00 0.02 -0.10 0.06 13 1 -0.05 0.03 0.02 -0.01 0.00 0.00 -0.08 0.05 0.03 14 1 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.01 -0.03 -0.15 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.04 16 1 -0.09 0.07 0.05 -0.18 0.14 0.10 0.28 -0.22 -0.16 17 1 0.01 -0.17 0.10 0.02 -0.31 0.17 -0.03 0.46 -0.25 18 1 0.13 0.07 0.01 0.24 0.13 0.01 -0.37 -0.21 -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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 3059.7939 3063.5101 3100.2930 Red. masses -- 1.0379 1.0816 1.1032 Frc consts -- 5.7252 5.9806 6.2476 IR Inten -- 15.4153 15.9300 15.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.01 0.07 -0.03 0.00 -0.02 0.01 0.00 0.03 -0.02 3 1 0.01 0.01 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.04 4 1 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.08 7 1 -0.01 0.07 -0.04 -0.03 0.20 -0.11 0.08 -0.59 0.31 8 1 0.01 0.03 0.14 -0.01 -0.01 -0.05 0.07 0.14 0.67 9 6 0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 0.00 -0.02 10 1 -0.01 -0.04 -0.15 0.05 0.22 0.90 0.01 0.05 0.19 11 6 -0.03 -0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 12 1 -0.07 0.45 -0.26 -0.02 0.13 -0.07 -0.01 0.06 -0.03 13 1 0.41 -0.21 -0.16 0.13 -0.07 -0.05 0.02 -0.01 0.00 14 1 0.05 0.12 0.62 0.01 0.01 0.03 -0.01 -0.02 -0.09 15 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.06 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.01 0.01 17 1 -0.01 0.10 -0.05 0.01 -0.11 0.06 0.00 0.01 -0.01 18 1 -0.08 -0.04 -0.01 0.08 0.05 0.01 0.05 0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3131.1186 3136.5651 3137.5655 Red. masses -- 1.1018 1.1017 1.1019 Frc consts -- 6.3645 6.3857 6.3911 IR Inten -- 7.4940 11.6706 28.8239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.02 -0.06 0.05 0.01 0.02 -0.01 2 1 0.03 -0.25 0.13 -0.08 0.57 -0.29 0.02 -0.17 0.08 3 1 0.03 0.03 0.12 -0.08 -0.07 -0.38 0.02 0.02 0.09 4 1 -0.21 -0.13 -0.03 0.38 0.22 0.05 -0.12 -0.07 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.03 -0.01 0.00 0.03 -0.01 0.01 -0.07 0.04 8 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.03 0.12 11 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.08 12 1 0.00 -0.01 0.01 0.03 -0.17 0.09 0.08 -0.53 0.28 13 1 0.01 0.00 0.00 -0.04 0.02 0.01 -0.18 0.10 0.05 14 1 0.00 0.00 0.01 0.02 0.04 0.20 0.06 0.14 0.67 15 6 -0.03 -0.08 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 16 1 -0.17 0.12 0.10 -0.08 0.06 0.05 0.06 -0.05 -0.04 17 1 -0.05 0.55 -0.31 -0.02 0.23 -0.13 0.01 -0.09 0.05 18 1 0.54 0.28 0.05 0.21 0.11 0.02 -0.04 -0.02 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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3145.6219 3147.1604 3148.2132 Red. masses -- 1.1025 1.1029 1.1036 Frc consts -- 6.4273 6.4364 6.4447 IR Inten -- 8.5434 16.4413 20.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.06 -0.03 -0.06 2 1 0.00 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.01 3 1 -0.05 -0.03 -0.23 0.00 0.00 0.00 0.13 0.10 0.68 4 1 -0.15 -0.10 -0.01 0.00 0.00 0.00 0.54 0.34 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 -0.06 0.07 0.02 0.00 0.00 0.00 12 1 -0.01 0.10 -0.06 0.06 -0.43 0.25 0.00 0.02 -0.01 13 1 -0.10 0.05 0.04 0.69 -0.35 -0.27 -0.04 0.02 0.01 14 1 0.00 -0.01 -0.01 -0.03 -0.03 -0.21 0.00 0.00 0.01 15 6 -0.08 0.03 0.02 -0.01 0.01 0.00 -0.03 0.00 0.01 16 1 0.55 -0.44 -0.33 0.10 -0.08 -0.06 0.16 -0.13 -0.10 17 1 0.00 -0.15 0.09 0.00 -0.04 0.02 0.00 -0.01 0.01 18 1 0.41 0.24 0.04 0.06 0.04 0.01 0.17 0.10 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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.839791483.699301793.39187 X 0.99974 0.02231 0.00378 Y -0.02242 0.99924 0.03186 Z -0.00307 -0.03194 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11459 0.05838 0.04830 Rotational constants (GHZ): 2.38773 1.21638 1.00633 1 imaginary frequencies ignored. Zero-point vibrational energy 484044.2 (Joules/Mol) 115.68933 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.19 202.72 302.63 303.67 320.57 (Kelvin) 375.66 419.44 444.43 456.22 528.91 591.94 623.31 693.27 725.53 788.88 893.69 1127.80 1217.15 1284.05 1305.33 1349.36 1364.18 1418.95 1469.74 1526.87 1565.69 1591.09 1687.36 1705.22 1746.58 1751.82 1814.89 1879.52 1905.49 1967.31 2007.13 2026.22 2044.56 2047.06 2097.87 2127.38 2145.60 2151.67 2154.90 2167.99 2189.66 2208.13 4383.00 4391.96 4397.36 4402.36 4407.70 4460.62 4504.98 4512.81 4514.25 4525.84 4528.06 4529.57 Zero-point correction= 0.184363 (Hartree/Particle) Thermal correction to Energy= 0.194292 Thermal correction to Enthalpy= 0.195236 Thermal correction to Gibbs Free Energy= 0.149707 Sum of electronic and zero-point Energies= -461.822674 Sum of electronic and thermal Energies= -461.812745 Sum of electronic and thermal Enthalpies= -461.811800 Sum of electronic and thermal Free Energies= -461.857329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.920 38.226 95.824 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.088 Vibrational 120.143 32.264 24.788 Vibration 1 0.606 1.941 3.270 Vibration 2 0.615 1.912 2.792 Vibration 3 0.643 1.825 2.041 Vibration 4 0.643 1.824 2.034 Vibration 5 0.648 1.806 1.936 Vibration 6 0.669 1.744 1.654 Vibration 7 0.687 1.690 1.465 Vibration 8 0.698 1.657 1.368 Vibration 9 0.704 1.641 1.325 Vibration 10 0.740 1.539 1.090 Vibration 11 0.775 1.445 0.922 Vibration 12 0.794 1.398 0.848 Vibration 13 0.838 1.290 0.705 Vibration 14 0.860 1.241 0.648 Vibration 15 0.904 1.143 0.548 Q Log10(Q) Ln(Q) Total Bot 0.137874D-68 -68.860519 -158.557205 Total V=0 0.871463D+16 15.940249 36.703779 Vib (Bot) 0.225021D-82 -82.647777 -190.303539 Vib (Bot) 1 0.186281D+01 0.270168 0.622085 Vib (Bot) 2 0.144280D+01 0.159205 0.366584 Vib (Bot) 3 0.944137D+00 -0.024965 -0.057484 Vib (Bot) 4 0.940644D+00 -0.026575 -0.061191 Vib (Bot) 5 0.886743D+00 -0.052202 -0.120200 Vib (Bot) 6 0.743512D+00 -0.128712 -0.296370 Vib (Bot) 7 0.655420D+00 -0.183481 -0.422480 Vib (Bot) 8 0.612560D+00 -0.212851 -0.490108 Vib (Bot) 9 0.593870D+00 -0.226308 -0.521094 Vib (Bot) 10 0.496055D+00 -0.304470 -0.701068 Vib (Bot) 11 0.429570D+00 -0.366966 -0.844971 Vib (Bot) 12 0.401177D+00 -0.396663 -0.913351 Vib (Bot) 13 0.346547D+00 -0.460238 -1.059738 Vib (Bot) 14 0.324683D+00 -0.488540 -1.124905 Vib (Bot) 15 0.286681D+00 -0.542601 -1.249384 Vib (V=0) 0.142230D+03 2.152991 4.957445 Vib (V=0) 1 0.242874D+01 0.385382 0.887374 Vib (V=0) 2 0.202698D+01 0.306849 0.706546 Vib (V=0) 3 0.156836D+01 0.195446 0.450031 Vib (V=0) 4 0.156528D+01 0.194591 0.448062 Vib (V=0) 5 0.151799D+01 0.181270 0.417390 Vib (V=0) 6 0.139600D+01 0.144884 0.333609 Vib (V=0) 7 0.132436D+01 0.122007 0.280932 Vib (V=0) 8 0.129071D+01 0.110830 0.255196 Vib (V=0) 9 0.127633D+01 0.105962 0.243986 Vib (V=0) 10 0.120432D+01 0.080743 0.185918 Vib (V=0) 11 0.115919D+01 0.064154 0.147721 Vib (V=0) 12 0.114105D+01 0.057304 0.131948 Vib (V=0) 13 0.110835D+01 0.044678 0.102876 Vib (V=0) 14 0.109617D+01 0.039878 0.091823 Vib (V=0) 15 0.107636D+01 0.031956 0.073581 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.507659D+06 5.705572 13.137565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000266 0.000000649 -0.000000091 2 1 -0.000000189 0.000000915 -0.000000290 3 1 -0.000000036 0.000000438 0.000000437 4 1 -0.000000434 0.000000116 -0.000000091 5 6 0.000000543 0.000002353 0.000002689 6 6 -0.000000361 -0.000000869 -0.000000352 7 1 0.000001483 0.000000739 -0.000000479 8 1 -0.000000993 0.000000118 0.000000366 9 6 -0.000001949 0.000002153 -0.000002025 10 1 0.000000470 -0.000002714 0.000000837 11 6 0.000001058 0.000000559 -0.000001120 12 1 0.000000268 0.000000145 -0.000001123 13 1 0.000000652 -0.000000465 -0.000000102 14 1 0.000000052 0.000000657 -0.000000023 15 6 -0.000001685 -0.000001149 -0.000001124 16 1 0.000007501 -0.000004970 0.000003873 17 1 -0.000000763 -0.000000012 -0.000000153 18 1 -0.000000174 -0.000001002 0.000000204 19 8 -0.000005957 -0.000000321 0.000003092 20 8 -0.000000898 -0.000003195 0.000001767 21 8 0.000005653 0.000003150 -0.000007057 22 1 -0.000003973 0.000002705 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007501 RMS 0.000002215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022119 RMS 0.000003745 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 --- -0.54076 0.00192 0.00211 0.00313 0.00499 Eigenvalues --- 0.01155 0.02930 0.03631 0.03762 0.04195 Eigenvalues --- 0.04362 0.04441 0.04487 0.04517 0.04546 Eigenvalues --- 0.04604 0.04677 0.06103 0.06638 0.07110 Eigenvalues --- 0.07467 0.07606 0.09073 0.11183 0.12052 Eigenvalues --- 0.12418 0.12502 0.13146 0.14103 0.14396 Eigenvalues --- 0.14778 0.14882 0.15210 0.18313 0.18752 Eigenvalues --- 0.20300 0.21859 0.22873 0.25638 0.27436 Eigenvalues --- 0.27726 0.28125 0.28682 0.31798 0.33406 Eigenvalues --- 0.33698 0.33984 0.34098 0.34165 0.34180 Eigenvalues --- 0.34325 0.34441 0.34487 0.34846 0.34940 Eigenvalues --- 0.34950 0.36050 0.40238 0.65711 1.25569 Eigenvectors required to have negative eigenvalues: R21 R20 A21 D49 A15 1 0.79661 -0.23658 -0.22306 -0.20440 -0.18287 A37 R7 A20 A24 D30 1 -0.17069 0.14577 0.11170 0.11006 -0.10920 Angle between quadratic step and forces= 67.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06108 0.00000 0.00000 0.00000 0.00000 2.06107 R2 2.05717 0.00000 0.00000 0.00000 0.00000 2.05716 R3 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R4 2.90390 0.00000 0.00000 0.00000 0.00000 2.90391 R5 2.91836 0.00000 0.00000 0.00000 0.00000 2.91836 R6 2.89082 0.00000 0.00000 0.00000 0.00000 2.89082 R7 2.64031 0.00000 0.00000 -0.00001 -0.00001 2.64030 R8 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R9 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R10 2.88087 0.00000 0.00000 0.00000 0.00000 2.88086 R11 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.86264 0.00000 0.00000 0.00000 0.00000 2.86263 R13 2.71155 0.00001 0.00000 -0.00001 -0.00001 2.71154 R14 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R16 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R17 2.05722 -0.00001 0.00000 -0.00001 -0.00001 2.05721 R18 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R19 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R20 2.60316 0.00000 0.00000 0.00000 0.00000 2.60316 R21 2.03817 0.00000 0.00000 0.00001 0.00001 2.03817 A1 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A2 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A3 1.90249 0.00000 0.00000 -0.00001 -0.00001 1.90249 A4 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A5 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A6 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A7 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A8 1.91873 -0.00001 0.00000 -0.00004 -0.00004 1.91869 A9 1.81281 0.00000 0.00000 -0.00001 -0.00001 1.81281 A10 1.96250 0.00001 0.00000 0.00001 0.00001 1.96250 A11 1.93716 0.00000 0.00000 0.00001 0.00001 1.93717 A12 1.93084 0.00000 0.00000 0.00005 0.00005 1.93089 A13 1.87631 0.00000 0.00000 -0.00003 -0.00003 1.87629 A14 1.88958 0.00001 0.00000 0.00001 0.00001 1.88959 A15 2.05524 0.00000 0.00000 0.00002 0.00002 2.05526 A16 1.87523 0.00000 0.00000 0.00000 0.00000 1.87523 A17 1.87515 0.00001 0.00000 0.00001 0.00001 1.87516 A18 1.88529 -0.00001 0.00000 -0.00002 -0.00002 1.88528 A19 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A20 1.95275 0.00000 0.00000 -0.00002 -0.00002 1.95273 A21 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A22 1.92445 0.00000 0.00000 0.00001 0.00001 1.92446 A23 1.87237 0.00000 0.00000 0.00003 0.00003 1.87239 A24 1.83911 0.00000 0.00000 -0.00001 -0.00001 1.83910 A25 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A26 1.92904 0.00000 0.00000 0.00000 0.00000 1.92905 A27 1.93037 0.00000 0.00000 -0.00001 -0.00001 1.93036 A28 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A29 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A30 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A31 1.93224 0.00001 0.00000 0.00007 0.00007 1.93231 A32 1.93548 0.00000 0.00000 -0.00001 -0.00001 1.93546 A33 1.91419 0.00000 0.00000 -0.00001 -0.00001 1.91419 A34 1.89810 0.00000 0.00000 -0.00003 -0.00003 1.89807 A35 1.88638 0.00000 0.00000 -0.00001 -0.00001 1.88637 A36 1.89639 0.00000 0.00000 -0.00001 -0.00001 1.89638 A37 1.90649 0.00002 0.00000 0.00002 0.00002 1.90652 A38 1.81485 0.00000 0.00000 0.00000 0.00000 1.81485 D1 -1.08814 0.00000 0.00000 -0.00004 -0.00004 -1.08817 D2 1.06578 0.00000 0.00000 -0.00007 -0.00007 1.06572 D3 3.13218 0.00000 0.00000 -0.00004 -0.00004 3.13214 D4 1.00506 0.00000 0.00000 -0.00003 -0.00003 1.00502 D5 -3.12421 0.00000 0.00000 -0.00006 -0.00006 -3.12427 D6 -1.05781 0.00000 0.00000 -0.00003 -0.00003 -1.05785 D7 3.11012 0.00000 0.00000 -0.00003 -0.00003 3.11009 D8 -1.01915 0.00000 0.00000 -0.00006 -0.00006 -1.01921 D9 1.04725 0.00000 0.00000 -0.00003 -0.00003 1.04722 D10 1.09949 0.00000 0.00000 0.00014 0.00014 1.09963 D11 -0.92142 0.00000 0.00000 0.00015 0.00015 -0.92128 D12 -3.06479 0.00000 0.00000 0.00014 0.00014 -3.06465 D13 -1.02795 0.00001 0.00000 0.00020 0.00020 -1.02775 D14 -3.04886 0.00001 0.00000 0.00020 0.00020 -3.04866 D15 1.09096 0.00001 0.00000 0.00020 0.00020 1.09116 D16 3.08187 0.00000 0.00000 0.00012 0.00012 3.08199 D17 1.06096 0.00000 0.00000 0.00013 0.00013 1.06109 D18 -1.08241 0.00001 0.00000 0.00013 0.00013 -1.08228 D19 3.04882 0.00000 0.00000 0.00003 0.00003 3.04886 D20 -1.12581 0.00000 0.00000 0.00003 0.00003 -1.12578 D21 0.96873 0.00000 0.00000 0.00001 0.00001 0.96874 D22 -1.12011 0.00000 0.00000 -0.00002 -0.00002 -1.12012 D23 0.98844 0.00000 0.00000 -0.00001 -0.00001 0.98843 D24 3.08298 0.00000 0.00000 -0.00004 -0.00004 3.08294 D25 1.05673 0.00000 0.00000 0.00004 0.00004 1.05677 D26 -3.11790 0.00000 0.00000 0.00004 0.00004 -3.11786 D27 -1.02336 0.00000 0.00000 0.00002 0.00002 -1.02335 D28 -0.98191 0.00000 0.00000 0.00000 0.00000 -0.98191 D29 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D30 1.09648 0.00001 0.00000 0.00003 0.00003 1.09651 D31 1.13759 0.00000 0.00000 -0.00001 -0.00001 1.13758 D32 -1.02184 0.00000 0.00000 -0.00001 -0.00001 -1.02184 D33 -3.06721 0.00001 0.00000 0.00002 0.00002 -3.06719 D34 -3.12745 0.00000 0.00000 -0.00002 -0.00002 -3.12747 D35 0.99631 0.00000 0.00000 -0.00001 -0.00001 0.99630 D36 -1.04906 0.00001 0.00000 0.00002 0.00002 -1.04905 D37 1.06668 0.00000 0.00000 -0.00008 -0.00008 1.06660 D38 -3.12272 0.00000 0.00000 -0.00007 -0.00007 -3.12279 D39 -1.02183 0.00000 0.00000 -0.00007 -0.00007 -1.02190 D40 -1.10109 0.00000 0.00000 -0.00007 -0.00007 -1.10116 D41 0.99269 0.00000 0.00000 -0.00006 -0.00006 0.99263 D42 3.09358 0.00000 0.00000 -0.00006 -0.00006 3.09351 D43 -3.11624 0.00000 0.00000 -0.00009 -0.00009 -3.11633 D44 -1.02245 0.00000 0.00000 -0.00009 -0.00009 -1.02254 D45 1.07843 0.00000 0.00000 -0.00009 -0.00009 1.07834 D46 -1.32520 0.00000 0.00000 -0.00003 -0.00003 -1.32523 D47 0.79322 0.00001 0.00000 -0.00001 -0.00001 0.79320 D48 2.84391 0.00001 0.00000 0.00000 0.00000 2.84391 D49 1.40002 0.00001 0.00000 -0.00006 -0.00006 1.39996 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.313576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5367 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5443 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5298 -DE/DX = 0.0 ! ! R7 R(5,19) 1.3972 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5148 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4349 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0907 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3775 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0786 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0842 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8326 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.0049 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9402 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6077 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.338 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.6103 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.9352 -DE/DX = 0.0 ! ! A9 A(1,5,19) 103.8666 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4427 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.991 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6292 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5048 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2648 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7568 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4426 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.4383 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0193 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.1164 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.8843 -DE/DX = 0.0 ! ! A21 A(6,9,20) 110.6767 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.2631 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.2787 -DE/DX = 0.0 ! ! A24 A(11,9,20) 105.3735 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9287 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5259 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6022 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6774 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3952 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.7093 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8946 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6751 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7529 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0819 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6554 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.2341 -DE/DX = 0.0 ! ! A38 A(20,21,22) 103.983 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.3456 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.0648 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.4605 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.5857 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.004 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -60.6083 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.1967 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.3929 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.0028 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 62.9962 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -52.7936 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -175.5996 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -58.897 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -174.6868 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.5071 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.5782 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.7884 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.0177 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 174.6848 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -64.504 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 55.504 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -64.1775 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6337 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6417 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 60.5464 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.6424 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.6344 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -56.2593 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -179.9853 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 62.8235 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 65.1791 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -58.5469 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -175.7381 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -179.1898 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 57.0842 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -60.107 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 61.1163 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -178.9186 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -58.5467 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -63.0881 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 56.877 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 177.2489 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -178.5473 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) -58.5822 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) 61.7897 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -75.9285 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 45.4481 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 162.944 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 16:52:08 2018.