Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9390620/Gau-42165.inp" -scrdir="/scratch/9390620/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42170. 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 27-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=2-mp-16-ts06-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; ---- M006 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.19657 0.09623 1.47308 1 -1.60128 -0.82151 1.91609 1 -0.31256 0.39566 2.04 1 -1.94466 0.88939 1.57527 6 -0.87948 -0.13649 -0.00703 6 0.16625 -1.25423 -0.24232 1 0.24955 -1.41127 -1.32665 1 -0.2521 -2.1804 0.17459 6 1.58582 -1.06501 0.33779 1 2.12959 -2.01629 0.20758 1 1.53978 -0.89591 1.42101 6 2.37719 0.04126 -0.31595 1 3.29007 0.36465 0.18723 1 2.45501 0.01227 -1.40572 1 1.50443 1.14308 -0.15307 6 -2.15664 -0.46387 -0.7908 1 -1.94584 -0.54487 -1.86277 1 -2.57635 -1.41602 -0.44768 1 -2.90655 0.32027 -0.64492 8 -0.45107 1.10739 -0.64596 8 0.575 1.74932 0.09476 Add virtual bond connecting atoms O21 and H15 Dist= 2.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5315 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5486 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5338 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4625 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0988 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5452 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1034 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5091 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0914 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(15,21) 1.137 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.419 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5748 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.444 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8587 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8163 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.0731 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9799 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.3486 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.7254 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 110.7088 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 109.3038 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.4676 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 101.666 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7145 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0804 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.3563 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4342 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5628 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.0984 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 107.6299 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5446 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.1355 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6659 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.8107 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.6735 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.1367 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 116.7328 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 114.0798 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.8288 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 110.1468 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.4507 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.4148 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.37 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.5612 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 111.6244 calculate D2E/DX2 analytically ! ! A35 A(15,21,20) 103.6564 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.2791 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 62.972 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 174.9452 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.5135 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -176.2354 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -64.2622 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.5696 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -56.3186 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 55.6546 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 174.4984 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 60.366 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -61.9868 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 50.4691 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -63.6634 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 173.9839 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -60.5957 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -174.7282 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 62.919 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 175.0792 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -64.9484 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 54.9643 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -59.3632 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 60.6092 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -179.4781 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.4218 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 177.3942 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -62.6931 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 50.4375 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -75.9576 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 168.1069 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 171.323 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 56.3823 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -67.8041 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -65.5853 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 179.4741 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 55.2876 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 49.4847 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -65.4559 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 170.3576 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 167.0078 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -52.5041 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) -72.778 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) 67.71 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) 42.3559 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) -177.156 calculate D2E/DX2 analytically ! ! D46 D(5,20,21,15) 76.8301 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196567 0.096230 1.473083 2 1 0 -1.601277 -0.821510 1.916088 3 1 0 -0.312556 0.395663 2.039999 4 1 0 -1.944655 0.889388 1.575271 5 6 0 -0.879483 -0.136493 -0.007032 6 6 0 0.166248 -1.254229 -0.242320 7 1 0 0.249549 -1.411266 -1.326652 8 1 0 -0.252099 -2.180398 0.174592 9 6 0 1.585824 -1.065013 0.337791 10 1 0 2.129591 -2.016295 0.207583 11 1 0 1.539777 -0.895906 1.421005 12 6 0 2.377187 0.041262 -0.315945 13 1 0 3.290072 0.364651 0.187227 14 1 0 2.455007 0.012274 -1.405716 15 1 0 1.504429 1.143077 -0.153069 16 6 0 -2.156638 -0.463874 -0.790800 17 1 0 -1.945843 -0.544870 -1.862767 18 1 0 -2.576345 -1.416019 -0.447683 19 1 0 -2.906554 0.320271 -0.644921 20 8 0 -0.451069 1.107387 -0.645960 21 8 0 0.575004 1.749317 0.094758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096490 0.000000 3 H 1.092030 1.776982 0.000000 4 H 1.095070 1.777987 1.767338 0.000000 5 C 1.531484 2.165323 2.189733 2.165804 0.000000 6 C 2.573638 2.823139 2.856637 3.514917 1.548628 7 H 3.493181 3.780044 3.862032 4.304497 2.154334 8 H 2.785881 2.588371 3.181114 3.774948 2.145727 9 C 3.221657 3.564818 2.938526 4.220820 2.656839 10 H 4.138548 4.273860 3.890935 5.187778 3.554468 11 H 2.911121 3.180702 2.341461 3.918206 2.910123 12 C 3.996919 4.642685 3.593159 4.793155 3.276114 13 H 4.674976 5.321770 4.051253 5.440991 4.204054 14 H 4.650648 5.308768 4.436141 5.386338 3.619015 15 H 3.321993 4.217395 2.944420 3.866225 2.709550 16 C 2.522027 2.786319 3.486096 2.733962 1.533817 17 H 3.478551 3.804603 4.334029 3.725212 2.178910 18 H 2.807138 2.625188 3.820405 3.131497 2.170415 19 H 2.731335 3.092924 3.734074 2.485638 2.173604 20 O 2.463443 3.407009 2.782106 2.685552 1.462534 21 O 2.787641 3.829177 2.530633 3.046322 2.383731 6 7 8 9 10 6 C 0.000000 7 H 1.098806 0.000000 8 H 1.098462 1.759815 0.000000 9 C 1.545163 2.162381 2.156079 0.000000 10 H 2.153572 2.500899 2.387565 1.103437 0.000000 11 H 2.186693 3.078945 2.532644 1.097301 1.753723 12 C 2.563585 2.767347 3.477002 1.509129 2.137505 13 H 3.544511 3.832818 4.361698 2.229590 2.648780 14 H 2.862855 2.626169 3.825390 2.226172 2.612225 15 H 2.746957 3.078423 3.773359 2.263455 3.240761 16 C 2.514218 2.640914 2.739654 3.954884 4.666748 17 H 2.754989 2.420291 3.113608 4.193528 4.802146 18 H 2.755026 2.959440 2.524603 4.250156 4.789106 19 H 3.476097 3.663873 3.737791 4.802728 5.616855 20 O 2.474113 2.701448 3.394470 3.136243 4.140740 21 O 3.049917 3.480749 4.016607 3.000213 4.075451 11 12 13 14 15 11 H 0.000000 12 C 2.143953 0.000000 13 H 2.484903 1.091385 0.000000 14 H 3.106894 1.092931 1.832749 0.000000 15 H 2.576123 1.415002 1.977440 1.936863 0.000000 16 C 4.329228 4.586526 5.595502 4.676763 4.048753 17 H 4.801659 4.628693 5.696008 4.459460 4.204356 18 H 4.550272 5.165124 6.163501 5.317175 4.825815 19 H 5.051435 5.301320 6.252409 5.424021 4.513945 20 O 3.499856 3.040488 3.904100 3.197152 2.016975 21 O 3.112382 2.516742 3.049171 2.967011 1.137003 16 17 18 19 20 16 C 0.000000 17 H 1.095494 0.000000 18 H 1.095657 1.777328 0.000000 19 H 1.094778 1.776115 1.778382 0.000000 20 O 2.323533 2.538685 3.305101 2.578558 0.000000 21 O 3.625506 3.930632 4.499399 3.835433 1.419001 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196567 0.096230 1.473083 2 1 0 -1.601277 -0.821510 1.916088 3 1 0 -0.312556 0.395663 2.039999 4 1 0 -1.944655 0.889388 1.575271 5 6 0 -0.879483 -0.136493 -0.007032 6 6 0 0.166248 -1.254229 -0.242320 7 1 0 0.249549 -1.411266 -1.326652 8 1 0 -0.252099 -2.180398 0.174592 9 6 0 1.585824 -1.065013 0.337791 10 1 0 2.129591 -2.016295 0.207583 11 1 0 1.539777 -0.895906 1.421005 12 6 0 2.377187 0.041262 -0.315945 13 1 0 3.290072 0.364651 0.187227 14 1 0 2.455007 0.012274 -1.405716 15 1 0 1.504429 1.143077 -0.153069 16 6 0 -2.156638 -0.463874 -0.790800 17 1 0 -1.945843 -0.544870 -1.862767 18 1 0 -2.576345 -1.416019 -0.447683 19 1 0 -2.906554 0.320271 -0.644921 20 8 0 -0.451069 1.107387 -0.645960 21 8 0 0.575004 1.749317 0.094758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7328000 1.6568780 1.3963059 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 423.2624478238 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 423.2481299164 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.775553397 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.14664063D+03 **** Warning!!: The largest beta MO coefficient is 0.16057270D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 1.54D-01 9.56D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 4.74D-03 1.34D-02. 60 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 1.46D-04 1.47D-03. 60 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 2.07D-06 1.70D-04. 60 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 2.66D-08 2.23D-05. 60 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 2.82D-10 1.67D-06. 60 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.77D-12 1.75D-07. 44 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.57D-14 1.43D-08. 6 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.62D-15 2.45D-09. 6 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 3.40D-15 3.33D-09. 6 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.09D-14 6.84D-09. 4 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 2.14D-15 2.29D-09. 4 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 4.00D-15 3.16D-09. 4 vectors produced by pass 13 Test12= 6.25D-14 1.52D-09 XBig12= 3.67D-15 2.82D-09. 4 vectors produced by pass 14 Test12= 6.25D-14 1.52D-09 XBig12= 6.50D-15 4.51D-09. 4 vectors produced by pass 15 Test12= 6.25D-14 1.52D-09 XBig12= 1.10D-14 8.80D-09. 4 vectors produced by pass 16 Test12= 6.25D-14 1.52D-09 XBig12= 4.66D-15 4.34D-09. 4 vectors produced by pass 17 Test12= 6.25D-14 1.52D-09 XBig12= 2.22D-14 1.04D-08. 4 vectors produced by pass 18 Test12= 6.25D-14 1.52D-09 XBig12= 7.77D-15 5.90D-09. 4 vectors produced by pass 19 Test12= 6.25D-14 1.52D-09 XBig12= 1.20D-14 6.23D-09. 4 vectors produced by pass 20 Test12= 6.25D-14 1.52D-09 XBig12= 5.10D-15 3.33D-09. 4 vectors produced by pass 21 Test12= 6.25D-14 1.52D-09 XBig12= 1.01D-14 5.73D-09. 4 vectors produced by pass 22 Test12= 6.25D-14 1.52D-09 XBig12= 3.02D-15 2.90D-09. 4 vectors produced by pass 23 Test12= 6.25D-14 1.52D-09 XBig12= 6.09D-15 3.82D-09. 4 vectors produced by pass 24 Test12= 6.25D-14 1.52D-09 XBig12= 5.95D-15 4.05D-09. 4 vectors produced by pass 25 Test12= 6.25D-14 1.52D-09 XBig12= 4.19D-15 3.74D-09. 4 vectors produced by pass 26 Test12= 6.25D-14 1.52D-09 XBig12= 1.39D-14 7.39D-09. 4 vectors produced by pass 27 Test12= 6.25D-14 1.52D-09 XBig12= 3.43D-15 3.24D-09. 4 vectors produced by pass 28 Test12= 6.25D-14 1.52D-09 XBig12= 7.79D-15 4.44D-09. 4 vectors produced by pass 29 Test12= 6.25D-14 1.52D-09 XBig12= 3.62D-15 2.81D-09. 4 vectors produced by pass 30 Test12= 6.25D-14 1.52D-09 XBig12= 4.14D-15 3.63D-09. 4 vectors produced by pass 31 Test12= 6.25D-14 1.52D-09 XBig12= 1.57D-14 7.30D-09. 4 vectors produced by pass 32 Test12= 6.25D-14 1.52D-09 XBig12= 1.24D-14 5.69D-09. 4 vectors produced by pass 33 Test12= 6.25D-14 1.52D-09 XBig12= 1.30D-14 5.21D-09. 3 vectors produced by pass 34 Test12= 6.25D-14 1.52D-09 XBig12= 2.22D-15 2.36D-09. 3 vectors produced by pass 35 Test12= 6.25D-14 1.52D-09 XBig12= 3.75D-15 3.77D-09. 3 vectors produced by pass 36 Test12= 6.25D-14 1.52D-09 XBig12= 1.65D-15 2.86D-09. 3 vectors produced by pass 37 Test12= 6.25D-14 1.52D-09 XBig12= 2.59D-15 4.17D-09. 3 vectors produced by pass 38 Test12= 6.25D-14 1.52D-09 XBig12= 5.31D-15 5.96D-09. 2 vectors produced by pass 39 Test12= 6.25D-14 1.52D-09 XBig12= 1.67D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 591 with 66 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30216 -19.29865 -10.35223 -10.31368 -10.30342 Alpha occ. eigenvalues -- -10.29457 -10.28016 -10.27536 -1.21242 -0.99197 Alpha occ. eigenvalues -- -0.91392 -0.85721 -0.79218 -0.79077 -0.71379 Alpha occ. eigenvalues -- -0.65083 -0.59681 -0.57492 -0.55660 -0.54192 Alpha occ. eigenvalues -- -0.53509 -0.50957 -0.50384 -0.47316 -0.47095 Alpha occ. eigenvalues -- -0.45743 -0.45362 -0.44264 -0.43212 -0.41067 Alpha occ. eigenvalues -- -0.36981 -0.35351 -0.31291 Alpha virt. eigenvalues -- 0.02696 0.03438 0.03787 0.04001 0.05238 Alpha virt. eigenvalues -- 0.05517 0.05545 0.06007 0.06422 0.07457 Alpha virt. eigenvalues -- 0.07962 0.08226 0.08457 0.10296 0.10711 Alpha virt. eigenvalues -- 0.11096 0.11839 0.12013 0.12258 0.12487 Alpha virt. eigenvalues -- 0.12909 0.13588 0.13640 0.14052 0.14430 Alpha virt. eigenvalues -- 0.14746 0.15323 0.15524 0.16322 0.16485 Alpha virt. eigenvalues -- 0.16772 0.17247 0.18327 0.18738 0.19185 Alpha virt. eigenvalues -- 0.20006 0.20401 0.21661 0.22297 0.22641 Alpha virt. eigenvalues -- 0.22909 0.23198 0.24193 0.24589 0.25052 Alpha virt. eigenvalues -- 0.25823 0.26274 0.26456 0.27433 0.27459 Alpha virt. eigenvalues -- 0.27928 0.28094 0.28421 0.29606 0.29790 Alpha virt. eigenvalues -- 0.30494 0.30653 0.31220 0.31615 0.32074 Alpha virt. eigenvalues -- 0.32961 0.33305 0.33778 0.34033 0.34936 Alpha virt. eigenvalues -- 0.35344 0.36163 0.36377 0.37019 0.37406 Alpha virt. eigenvalues -- 0.37612 0.38199 0.38403 0.39363 0.39524 Alpha virt. eigenvalues -- 0.39975 0.40412 0.40977 0.41316 0.41608 Alpha virt. eigenvalues -- 0.41699 0.42143 0.42984 0.43303 0.43559 Alpha virt. eigenvalues -- 0.44332 0.44360 0.44749 0.45357 0.45803 Alpha virt. eigenvalues -- 0.46029 0.46672 0.46874 0.47801 0.48212 Alpha virt. eigenvalues -- 0.48430 0.48787 0.49498 0.50735 0.51031 Alpha virt. eigenvalues -- 0.51783 0.52362 0.52969 0.53784 0.54213 Alpha virt. eigenvalues -- 0.54481 0.54657 0.55052 0.55589 0.56208 Alpha virt. eigenvalues -- 0.56617 0.57437 0.57599 0.58530 0.59006 Alpha virt. eigenvalues -- 0.59646 0.59807 0.60413 0.60595 0.60737 Alpha virt. eigenvalues -- 0.62274 0.62761 0.63356 0.63523 0.64020 Alpha virt. eigenvalues -- 0.64986 0.65641 0.66548 0.67321 0.67801 Alpha virt. eigenvalues -- 0.68470 0.68578 0.70243 0.70752 0.71729 Alpha virt. eigenvalues -- 0.71844 0.73303 0.74094 0.74705 0.75803 Alpha virt. eigenvalues -- 0.76288 0.77118 0.77644 0.78163 0.78484 Alpha virt. eigenvalues -- 0.79317 0.79360 0.79864 0.80993 0.81821 Alpha virt. eigenvalues -- 0.82359 0.83004 0.83489 0.84357 0.85198 Alpha virt. eigenvalues -- 0.85881 0.86122 0.87173 0.87511 0.87866 Alpha virt. eigenvalues -- 0.89191 0.89647 0.90424 0.90987 0.91622 Alpha virt. eigenvalues -- 0.92081 0.92287 0.93271 0.93773 0.94228 Alpha virt. eigenvalues -- 0.95043 0.95350 0.96104 0.96849 0.97950 Alpha virt. eigenvalues -- 0.98364 0.99216 0.99721 0.99853 1.00949 Alpha virt. eigenvalues -- 1.01253 1.01492 1.02154 1.03475 1.03924 Alpha virt. eigenvalues -- 1.04233 1.04663 1.04954 1.06436 1.08020 Alpha virt. eigenvalues -- 1.08281 1.08733 1.08882 1.09544 1.09923 Alpha virt. eigenvalues -- 1.10487 1.11027 1.11672 1.12107 1.13006 Alpha virt. eigenvalues -- 1.14248 1.14938 1.15361 1.16387 1.16626 Alpha virt. eigenvalues -- 1.17040 1.18243 1.20044 1.20201 1.20976 Alpha virt. eigenvalues -- 1.21642 1.21842 1.22918 1.23430 1.23597 Alpha virt. eigenvalues -- 1.23927 1.24955 1.26360 1.26765 1.27570 Alpha virt. eigenvalues -- 1.28909 1.29873 1.30415 1.30711 1.31574 Alpha virt. eigenvalues -- 1.32754 1.33836 1.33911 1.35183 1.35734 Alpha virt. eigenvalues -- 1.37421 1.37633 1.39149 1.39700 1.40079 Alpha virt. eigenvalues -- 1.40651 1.41531 1.41620 1.42727 1.44243 Alpha virt. eigenvalues -- 1.44810 1.45166 1.45460 1.45977 1.47280 Alpha virt. eigenvalues -- 1.47597 1.48127 1.49501 1.50309 1.50490 Alpha virt. eigenvalues -- 1.51276 1.52337 1.52569 1.54613 1.55332 Alpha virt. eigenvalues -- 1.56100 1.56847 1.57277 1.57611 1.58318 Alpha virt. eigenvalues -- 1.58852 1.59907 1.60005 1.60251 1.61664 Alpha virt. eigenvalues -- 1.62554 1.62663 1.64120 1.64652 1.65131 Alpha virt. eigenvalues -- 1.66111 1.66142 1.67037 1.67676 1.68435 Alpha virt. eigenvalues -- 1.69095 1.69669 1.70336 1.71139 1.72063 Alpha virt. eigenvalues -- 1.72505 1.73391 1.73864 1.75570 1.76346 Alpha virt. eigenvalues -- 1.77056 1.77342 1.78098 1.78404 1.78962 Alpha virt. eigenvalues -- 1.80383 1.80876 1.81252 1.82436 1.82941 Alpha virt. eigenvalues -- 1.83902 1.84966 1.85739 1.86630 1.86876 Alpha virt. eigenvalues -- 1.87869 1.88583 1.89735 1.90625 1.91508 Alpha virt. eigenvalues -- 1.92384 1.93660 1.95022 1.95411 1.96734 Alpha virt. eigenvalues -- 1.97007 1.98199 1.99695 2.01089 2.01781 Alpha virt. eigenvalues -- 2.02433 2.03004 2.04850 2.05301 2.05685 Alpha virt. eigenvalues -- 2.06894 2.07859 2.08049 2.10253 2.10511 Alpha virt. eigenvalues -- 2.11563 2.12674 2.13276 2.14784 2.16227 Alpha virt. eigenvalues -- 2.17095 2.17703 2.19327 2.20106 2.20509 Alpha virt. eigenvalues -- 2.22221 2.23215 2.23799 2.24205 2.24576 Alpha virt. eigenvalues -- 2.27815 2.28080 2.29002 2.29926 2.31605 Alpha virt. eigenvalues -- 2.33063 2.35476 2.36290 2.37853 2.37977 Alpha virt. eigenvalues -- 2.38911 2.40945 2.42062 2.42100 2.45614 Alpha virt. eigenvalues -- 2.47374 2.47867 2.49774 2.52713 2.53663 Alpha virt. eigenvalues -- 2.54476 2.55089 2.58530 2.59782 2.61545 Alpha virt. eigenvalues -- 2.63808 2.67133 2.69014 2.69544 2.72613 Alpha virt. eigenvalues -- 2.73014 2.76504 2.80979 2.82019 2.87436 Alpha virt. eigenvalues -- 2.89797 2.90785 2.93373 2.96784 2.97552 Alpha virt. eigenvalues -- 2.98115 3.01952 3.03932 3.06362 3.08701 Alpha virt. eigenvalues -- 3.13436 3.15403 3.16767 3.21416 3.22036 Alpha virt. eigenvalues -- 3.23050 3.24850 3.27070 3.27854 3.28118 Alpha virt. eigenvalues -- 3.30714 3.33087 3.33724 3.34307 3.35002 Alpha virt. eigenvalues -- 3.38040 3.38372 3.40312 3.40842 3.41889 Alpha virt. eigenvalues -- 3.42787 3.44544 3.45942 3.46637 3.48499 Alpha virt. eigenvalues -- 3.49005 3.50554 3.51965 3.53226 3.53613 Alpha virt. eigenvalues -- 3.55260 3.55844 3.57685 3.58844 3.59629 Alpha virt. eigenvalues -- 3.60357 3.60630 3.61739 3.62348 3.62973 Alpha virt. eigenvalues -- 3.64717 3.65340 3.65894 3.66659 3.67980 Alpha virt. eigenvalues -- 3.68769 3.70848 3.71486 3.72372 3.73484 Alpha virt. eigenvalues -- 3.74859 3.75562 3.76621 3.76896 3.78244 Alpha virt. eigenvalues -- 3.79330 3.80196 3.81500 3.82302 3.82488 Alpha virt. eigenvalues -- 3.84709 3.85072 3.85898 3.87488 3.88558 Alpha virt. eigenvalues -- 3.89977 3.90755 3.93120 3.93732 3.95575 Alpha virt. eigenvalues -- 3.96985 3.97530 3.98708 4.01181 4.02038 Alpha virt. eigenvalues -- 4.02719 4.03273 4.04293 4.05921 4.07522 Alpha virt. eigenvalues -- 4.08460 4.09440 4.11519 4.12433 4.13386 Alpha virt. eigenvalues -- 4.15231 4.16472 4.17061 4.17887 4.18147 Alpha virt. eigenvalues -- 4.19610 4.22139 4.22492 4.22855 4.24731 Alpha virt. eigenvalues -- 4.25140 4.25895 4.28398 4.29759 4.31391 Alpha virt. eigenvalues -- 4.32999 4.35295 4.35991 4.39417 4.39787 Alpha virt. eigenvalues -- 4.42646 4.43525 4.44609 4.45381 4.46737 Alpha virt. eigenvalues -- 4.48019 4.50485 4.51736 4.53029 4.54403 Alpha virt. eigenvalues -- 4.56242 4.57717 4.58701 4.60011 4.61595 Alpha virt. eigenvalues -- 4.62232 4.64451 4.65241 4.66913 4.68180 Alpha virt. eigenvalues -- 4.68574 4.69530 4.72468 4.73270 4.74113 Alpha virt. eigenvalues -- 4.75562 4.77336 4.78570 4.80289 4.80946 Alpha virt. eigenvalues -- 4.83012 4.84957 4.87284 4.88000 4.88943 Alpha virt. eigenvalues -- 4.91690 4.92701 4.94340 4.96509 4.99322 Alpha virt. eigenvalues -- 4.99916 5.02167 5.02748 5.03879 5.04575 Alpha virt. eigenvalues -- 5.05750 5.07469 5.09820 5.10593 5.13031 Alpha virt. eigenvalues -- 5.13843 5.14520 5.15300 5.15588 5.17377 Alpha virt. eigenvalues -- 5.18171 5.22112 5.23494 5.24031 5.26353 Alpha virt. eigenvalues -- 5.27243 5.27965 5.29395 5.30851 5.32820 Alpha virt. eigenvalues -- 5.33432 5.33821 5.34579 5.37886 5.38551 Alpha virt. eigenvalues -- 5.40056 5.40733 5.43819 5.47488 5.48718 Alpha virt. eigenvalues -- 5.50196 5.54476 5.55915 5.57372 5.58589 Alpha virt. eigenvalues -- 5.60949 5.63773 5.65326 5.66465 5.71131 Alpha virt. eigenvalues -- 5.73237 5.76236 5.80499 5.81730 5.83362 Alpha virt. eigenvalues -- 5.86595 5.88240 5.90807 5.92419 5.95001 Alpha virt. eigenvalues -- 5.96323 5.99186 6.01630 6.07013 6.09701 Alpha virt. eigenvalues -- 6.10917 6.16279 6.29674 6.34819 6.35902 Alpha virt. eigenvalues -- 6.39906 6.47158 6.48891 6.52990 6.58734 Alpha virt. eigenvalues -- 6.60516 6.64067 6.65829 6.67878 6.69932 Alpha virt. eigenvalues -- 6.73005 6.75057 6.77057 6.78555 6.85694 Alpha virt. eigenvalues -- 6.92757 7.02371 7.04319 7.07082 7.10084 Alpha virt. eigenvalues -- 7.10878 7.17457 7.27052 7.36653 7.47296 Alpha virt. eigenvalues -- 7.49535 7.70802 7.83708 7.97797 8.12531 Alpha virt. eigenvalues -- 8.46181 14.64890 15.56825 16.67268 17.16220 Alpha virt. eigenvalues -- 17.34954 17.94270 17.97540 19.29391 Beta occ. eigenvalues -- -19.30133 -19.28942 -10.35227 -10.30509 -10.30375 Beta occ. eigenvalues -- -10.29431 -10.28018 -10.27535 -1.20118 -0.97835 Beta occ. eigenvalues -- -0.90584 -0.85076 -0.79058 -0.77918 -0.70301 Beta occ. eigenvalues -- -0.64503 -0.58595 -0.56528 -0.55172 -0.53571 Beta occ. eigenvalues -- -0.52602 -0.50261 -0.49107 -0.46904 -0.46812 Beta occ. eigenvalues -- -0.45458 -0.44668 -0.44032 -0.42560 -0.40919 Beta occ. eigenvalues -- -0.35637 -0.33843 Beta virt. eigenvalues -- -0.04078 0.02892 0.03559 0.03873 0.04159 Beta virt. eigenvalues -- 0.05339 0.05603 0.05668 0.06135 0.06571 Beta virt. eigenvalues -- 0.07542 0.08065 0.08389 0.08552 0.10443 Beta virt. eigenvalues -- 0.10857 0.11203 0.11961 0.12241 0.12377 Beta virt. eigenvalues -- 0.12664 0.13079 0.13643 0.13756 0.14264 Beta virt. eigenvalues -- 0.14608 0.14862 0.15579 0.15795 0.16487 Beta virt. eigenvalues -- 0.16598 0.16935 0.17332 0.18418 0.18927 Beta virt. eigenvalues -- 0.19318 0.20194 0.20551 0.21754 0.22534 Beta virt. eigenvalues -- 0.22760 0.23056 0.23353 0.24324 0.24756 Beta virt. eigenvalues -- 0.25284 0.25951 0.26420 0.26655 0.27562 Beta virt. eigenvalues -- 0.27715 0.28032 0.28244 0.28735 0.29758 Beta virt. eigenvalues -- 0.29882 0.30660 0.30774 0.31431 0.31676 Beta virt. eigenvalues -- 0.32299 0.33039 0.33361 0.33884 0.34178 Beta virt. eigenvalues -- 0.35032 0.35505 0.36369 0.36590 0.37146 Beta virt. eigenvalues -- 0.37482 0.37763 0.38444 0.38905 0.39583 Beta virt. eigenvalues -- 0.39704 0.40162 0.40642 0.41095 0.41434 Beta virt. eigenvalues -- 0.41772 0.41796 0.42527 0.43235 0.43409 Beta virt. eigenvalues -- 0.43664 0.44383 0.44528 0.44806 0.45572 Beta virt. eigenvalues -- 0.45974 0.46132 0.46687 0.46988 0.47944 Beta virt. eigenvalues -- 0.48318 0.48694 0.49137 0.49529 0.50981 Beta virt. eigenvalues -- 0.51165 0.51933 0.52476 0.53037 0.53822 Beta virt. eigenvalues -- 0.54311 0.54572 0.54760 0.55276 0.55636 Beta virt. eigenvalues -- 0.56224 0.56686 0.57498 0.57672 0.58560 Beta virt. eigenvalues -- 0.59113 0.59774 0.59881 0.60582 0.60756 Beta virt. eigenvalues -- 0.60839 0.62307 0.63034 0.63414 0.63680 Beta virt. eigenvalues -- 0.64111 0.65041 0.65754 0.66727 0.67340 Beta virt. eigenvalues -- 0.67872 0.68556 0.68661 0.70305 0.70803 Beta virt. eigenvalues -- 0.71797 0.72042 0.73477 0.74111 0.74769 Beta virt. eigenvalues -- 0.75857 0.76596 0.77285 0.77794 0.78210 Beta virt. eigenvalues -- 0.78628 0.79480 0.79623 0.79984 0.81085 Beta virt. eigenvalues -- 0.81904 0.82421 0.83149 0.83715 0.84446 Beta virt. eigenvalues -- 0.85312 0.85942 0.86169 0.87261 0.87622 Beta virt. eigenvalues -- 0.87912 0.89244 0.89731 0.90578 0.91051 Beta virt. eigenvalues -- 0.91744 0.92143 0.92470 0.93334 0.93848 Beta virt. eigenvalues -- 0.94288 0.95105 0.95511 0.96243 0.96973 Beta virt. eigenvalues -- 0.98070 0.98453 0.99300 0.99763 0.99910 Beta virt. eigenvalues -- 1.01018 1.01431 1.01728 1.02232 1.03634 Beta virt. eigenvalues -- 1.04004 1.04287 1.04842 1.05155 1.06534 Beta virt. eigenvalues -- 1.08061 1.08336 1.08900 1.08934 1.09587 Beta virt. eigenvalues -- 1.10018 1.10597 1.11121 1.11714 1.12174 Beta virt. eigenvalues -- 1.13108 1.14280 1.14989 1.15418 1.16530 Beta virt. eigenvalues -- 1.16743 1.17130 1.18287 1.20221 1.20269 Beta virt. eigenvalues -- 1.21030 1.21797 1.21940 1.22993 1.23454 Beta virt. eigenvalues -- 1.23651 1.24074 1.25018 1.26368 1.27026 Beta virt. eigenvalues -- 1.27646 1.29002 1.29940 1.30524 1.30821 Beta virt. eigenvalues -- 1.31625 1.32833 1.33885 1.33936 1.35253 Beta virt. eigenvalues -- 1.35831 1.37512 1.37665 1.39221 1.39746 Beta virt. eigenvalues -- 1.40122 1.40754 1.41577 1.41699 1.42763 Beta virt. eigenvalues -- 1.44259 1.44880 1.45218 1.45625 1.46069 Beta virt. eigenvalues -- 1.47319 1.47702 1.48328 1.49564 1.50475 Beta virt. eigenvalues -- 1.50639 1.51398 1.52437 1.52688 1.54897 Beta virt. eigenvalues -- 1.55406 1.56123 1.56985 1.57371 1.57998 Beta virt. eigenvalues -- 1.58647 1.58922 1.59989 1.60155 1.60374 Beta virt. eigenvalues -- 1.61783 1.62662 1.62808 1.64285 1.64777 Beta virt. eigenvalues -- 1.65390 1.66169 1.66273 1.67128 1.67946 Beta virt. eigenvalues -- 1.68678 1.69202 1.69905 1.70449 1.71491 Beta virt. eigenvalues -- 1.72412 1.72761 1.73571 1.74035 1.75690 Beta virt. eigenvalues -- 1.76605 1.77138 1.77419 1.78224 1.78688 Beta virt. eigenvalues -- 1.79080 1.80487 1.81038 1.81393 1.82532 Beta virt. eigenvalues -- 1.83170 1.84024 1.85094 1.86063 1.86886 Beta virt. eigenvalues -- 1.87097 1.87984 1.88701 1.89876 1.90712 Beta virt. eigenvalues -- 1.91597 1.92739 1.93807 1.95143 1.95495 Beta virt. eigenvalues -- 1.96950 1.97221 1.98354 1.99938 2.01219 Beta virt. eigenvalues -- 2.02006 2.02597 2.03061 2.05004 2.05410 Beta virt. eigenvalues -- 2.06027 2.06988 2.08178 2.08451 2.10385 Beta virt. eigenvalues -- 2.10708 2.11837 2.12978 2.13499 2.15117 Beta virt. eigenvalues -- 2.16292 2.17292 2.17902 2.19482 2.20451 Beta virt. eigenvalues -- 2.20677 2.22482 2.23504 2.23998 2.24299 Beta virt. eigenvalues -- 2.24779 2.28144 2.28195 2.29196 2.30054 Beta virt. eigenvalues -- 2.31873 2.33174 2.35716 2.36523 2.38022 Beta virt. eigenvalues -- 2.38237 2.39052 2.41236 2.42176 2.42309 Beta virt. eigenvalues -- 2.45791 2.47571 2.48133 2.50079 2.52840 Beta virt. eigenvalues -- 2.54016 2.54620 2.55795 2.58906 2.59927 Beta virt. eigenvalues -- 2.61686 2.64082 2.67334 2.69189 2.69804 Beta virt. eigenvalues -- 2.73021 2.73306 2.76768 2.81322 2.82248 Beta virt. eigenvalues -- 2.87699 2.90210 2.91041 2.93623 2.96955 Beta virt. eigenvalues -- 2.97967 2.98567 3.02752 3.04101 3.06690 Beta virt. eigenvalues -- 3.08807 3.13623 3.15637 3.17010 3.21764 Beta virt. eigenvalues -- 3.22359 3.23334 3.25195 3.27281 3.28407 Beta virt. eigenvalues -- 3.28821 3.31110 3.33457 3.33832 3.34647 Beta virt. eigenvalues -- 3.35489 3.38433 3.38822 3.40604 3.41263 Beta virt. eigenvalues -- 3.42124 3.42970 3.45080 3.46405 3.46794 Beta virt. eigenvalues -- 3.48877 3.49318 3.50847 3.52440 3.53488 Beta virt. eigenvalues -- 3.53961 3.55597 3.56162 3.58209 3.59048 Beta virt. eigenvalues -- 3.59931 3.60578 3.60835 3.62151 3.62742 Beta virt. eigenvalues -- 3.63371 3.65088 3.65850 3.66301 3.67334 Beta virt. eigenvalues -- 3.68380 3.69315 3.71017 3.71765 3.72734 Beta virt. eigenvalues -- 3.73616 3.75047 3.75749 3.76933 3.77361 Beta virt. eigenvalues -- 3.78433 3.79465 3.80405 3.81861 3.82548 Beta virt. eigenvalues -- 3.82809 3.84903 3.85243 3.86345 3.87688 Beta virt. eigenvalues -- 3.88851 3.90488 3.91249 3.93229 3.94026 Beta virt. eigenvalues -- 3.95750 3.97381 3.98091 3.99159 4.01670 Beta virt. eigenvalues -- 4.02253 4.02928 4.03399 4.04449 4.06457 Beta virt. eigenvalues -- 4.07825 4.09208 4.09584 4.11726 4.12877 Beta virt. eigenvalues -- 4.13656 4.15632 4.16867 4.17151 4.18369 Beta virt. eigenvalues -- 4.18532 4.20009 4.22282 4.22746 4.23371 Beta virt. eigenvalues -- 4.24863 4.25362 4.26021 4.28564 4.29863 Beta virt. eigenvalues -- 4.31685 4.33267 4.35637 4.36138 4.39473 Beta virt. eigenvalues -- 4.39976 4.42852 4.43740 4.44871 4.45511 Beta virt. eigenvalues -- 4.46940 4.48104 4.50546 4.51843 4.53220 Beta virt. eigenvalues -- 4.54549 4.56408 4.58120 4.58788 4.60231 Beta virt. eigenvalues -- 4.61741 4.62314 4.64535 4.65381 4.67092 Beta virt. eigenvalues -- 4.68312 4.68802 4.69677 4.73074 4.73575 Beta virt. eigenvalues -- 4.74301 4.75647 4.77396 4.78759 4.80654 Beta virt. eigenvalues -- 4.81188 4.83164 4.85250 4.87393 4.88374 Beta virt. eigenvalues -- 4.89119 4.92006 4.92843 4.94551 4.96636 Beta virt. eigenvalues -- 4.99435 5.00010 5.02340 5.02887 5.03965 Beta virt. eigenvalues -- 5.04895 5.05919 5.07587 5.10021 5.10732 Beta virt. eigenvalues -- 5.13243 5.14068 5.14690 5.15413 5.16190 Beta virt. eigenvalues -- 5.17834 5.18442 5.22346 5.23732 5.24153 Beta virt. eigenvalues -- 5.26752 5.27628 5.28098 5.29706 5.30985 Beta virt. eigenvalues -- 5.32991 5.33593 5.34056 5.34870 5.38007 Beta virt. eigenvalues -- 5.38877 5.40223 5.40996 5.44070 5.47675 Beta virt. eigenvalues -- 5.48986 5.50274 5.54551 5.56030 5.57482 Beta virt. eigenvalues -- 5.59222 5.61335 5.64184 5.65418 5.66894 Beta virt. eigenvalues -- 5.71584 5.74603 5.76821 5.80652 5.81795 Beta virt. eigenvalues -- 5.83546 5.86730 5.88287 5.91110 5.92659 Beta virt. eigenvalues -- 5.95326 5.96479 5.99251 6.01726 6.07065 Beta virt. eigenvalues -- 6.09924 6.11051 6.16934 6.29909 6.35025 Beta virt. eigenvalues -- 6.36951 6.40481 6.47987 6.49619 6.53526 Beta virt. eigenvalues -- 6.58792 6.60994 6.64654 6.66098 6.68249 Beta virt. eigenvalues -- 6.70440 6.73192 6.76166 6.77185 6.78906 Beta virt. eigenvalues -- 6.85947 6.94514 7.02805 7.04672 7.08010 Beta virt. eigenvalues -- 7.11669 7.12478 7.18398 7.28880 7.38133 Beta virt. eigenvalues -- 7.48219 7.50290 7.72314 7.84717 7.99390 Beta virt. eigenvalues -- 8.14328 8.46692 14.66076 15.56998 16.68114 Beta virt. eigenvalues -- 17.16277 17.35134 17.94342 17.97864 19.29404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.546456 0.363235 0.443568 0.485419 -0.433522 -0.025023 2 H 0.363235 0.369812 -0.009678 0.004109 0.049929 -0.010192 3 H 0.443568 -0.009678 0.385353 -0.004027 -0.098651 -0.053449 4 H 0.485419 0.004109 -0.004027 0.391309 -0.074772 0.028786 5 C -0.433522 0.049929 -0.098651 -0.074772 6.153905 -0.272149 6 C -0.025023 -0.010192 -0.053449 0.028786 -0.272149 6.225077 7 H 0.039562 0.004118 -0.000770 0.006622 -0.062741 0.454687 8 H 0.001921 -0.008907 0.002616 -0.002792 -0.007873 0.299005 9 C -0.041072 0.003868 -0.005526 -0.000365 0.034763 0.089768 10 H 0.001490 0.000176 -0.000863 -0.000007 -0.013728 -0.049083 11 H 0.017092 -0.000155 -0.012311 0.001747 -0.032693 0.002980 12 C -0.024537 0.000452 -0.003431 -0.000673 0.018481 0.058143 13 H 0.001397 0.000033 0.001942 -0.000138 0.004437 0.004756 14 H -0.003250 -0.000067 -0.000680 -0.000201 -0.006610 0.009462 15 H -0.004922 -0.001215 -0.007637 0.002228 -0.001247 0.007198 16 C -0.125382 -0.023460 0.025487 -0.043458 -0.681755 -0.048396 17 H 0.001957 -0.000528 0.001645 -0.004108 -0.088276 -0.035935 18 H -0.011728 -0.003940 0.001459 -0.000626 -0.049042 0.008290 19 H -0.028355 -0.001494 -0.001214 -0.012599 -0.056954 -0.004845 20 O 0.113610 -0.009620 0.020347 -0.005519 -0.542757 0.169809 21 O -0.030292 0.000666 -0.020751 -0.000664 -0.047394 0.009800 7 8 9 10 11 12 1 C 0.039562 0.001921 -0.041072 0.001490 0.017092 -0.024537 2 H 0.004118 -0.008907 0.003868 0.000176 -0.000155 0.000452 3 H -0.000770 0.002616 -0.005526 -0.000863 -0.012311 -0.003431 4 H 0.006622 -0.002792 -0.000365 -0.000007 0.001747 -0.000673 5 C -0.062741 -0.007873 0.034763 -0.013728 -0.032693 0.018481 6 C 0.454687 0.299005 0.089768 -0.049083 0.002980 0.058143 7 H 0.500065 -0.056434 -0.020315 -0.000511 -0.010055 -0.025186 8 H -0.056434 0.573178 -0.134324 -0.024492 0.004867 0.012481 9 C -0.020315 -0.134324 5.529659 0.442250 0.436265 0.109779 10 H -0.000511 -0.024492 0.442250 0.457536 -0.007589 -0.082913 11 H -0.010055 0.004867 0.436265 -0.007589 0.411739 0.004841 12 C -0.025186 0.012481 0.109779 -0.082913 0.004841 5.874483 13 H 0.002779 -0.002209 -0.048892 -0.007083 -0.008481 0.438343 14 H -0.002578 0.000958 -0.024307 -0.006814 0.001277 0.443888 15 H -0.008011 0.004587 0.000826 0.007397 0.001325 0.041322 16 C -0.137831 0.022266 0.010459 0.001459 0.001375 0.004538 17 H -0.029616 -0.000349 0.004853 -0.000145 0.001016 0.000630 18 H -0.004669 -0.003659 0.003660 0.000107 -0.000355 0.000636 19 H -0.006279 0.004394 0.000284 0.000194 0.000284 0.000715 20 O 0.014289 0.000354 -0.013191 -0.000769 -0.004821 0.065751 21 O -0.013785 0.002006 0.021582 0.002115 0.016588 -0.196221 13 14 15 16 17 18 1 C 0.001397 -0.003250 -0.004922 -0.125382 0.001957 -0.011728 2 H 0.000033 -0.000067 -0.001215 -0.023460 -0.000528 -0.003940 3 H 0.001942 -0.000680 -0.007637 0.025487 0.001645 0.001459 4 H -0.000138 -0.000201 0.002228 -0.043458 -0.004108 -0.000626 5 C 0.004437 -0.006610 -0.001247 -0.681755 -0.088276 -0.049042 6 C 0.004756 0.009462 0.007198 -0.048396 -0.035935 0.008290 7 H 0.002779 -0.002578 -0.008011 -0.137831 -0.029616 -0.004669 8 H -0.002209 0.000958 0.004587 0.022266 -0.000349 -0.003659 9 C -0.048892 -0.024307 0.000826 0.010459 0.004853 0.003660 10 H -0.007083 -0.006814 0.007397 0.001459 -0.000145 0.000107 11 H -0.008481 0.001277 0.001325 0.001375 0.001016 -0.000355 12 C 0.438343 0.443888 0.041322 0.004538 0.000630 0.000636 13 H 0.439246 0.008120 -0.054520 0.000622 -0.000223 0.000234 14 H 0.008120 0.357009 -0.012609 0.003674 -0.000051 0.000207 15 H -0.054520 -0.012609 0.438664 0.003027 0.000081 0.000397 16 C 0.000622 0.003674 0.003027 7.087731 0.480523 0.437166 17 H -0.000223 -0.000051 0.000081 0.480523 0.395168 -0.005071 18 H 0.000234 0.000207 0.000397 0.437166 -0.005071 0.356978 19 H 0.000025 0.000175 0.000150 0.431170 0.011704 -0.004334 20 O 0.009704 0.005133 0.003438 0.030088 0.026873 -0.006962 21 O -0.044974 -0.013264 0.132082 0.002448 -0.003187 0.001706 19 20 21 1 C -0.028355 0.113610 -0.030292 2 H -0.001494 -0.009620 0.000666 3 H -0.001214 0.020347 -0.020751 4 H -0.012599 -0.005519 -0.000664 5 C -0.056954 -0.542757 -0.047394 6 C -0.004845 0.169809 0.009800 7 H -0.006279 0.014289 -0.013785 8 H 0.004394 0.000354 0.002006 9 C 0.000284 -0.013191 0.021582 10 H 0.000194 -0.000769 0.002115 11 H 0.000284 -0.004821 0.016588 12 C 0.000715 0.065751 -0.196221 13 H 0.000025 0.009704 -0.044974 14 H 0.000175 0.005133 -0.013264 15 H 0.000150 0.003438 0.132082 16 C 0.431170 0.030088 0.002448 17 H 0.011704 0.026873 -0.003187 18 H -0.004334 -0.006962 0.001706 19 H 0.378428 0.022152 -0.002885 20 O 0.022152 8.968066 -0.264978 21 O -0.002885 -0.264978 8.976722 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000016 0.000139 0.000808 -0.001094 -0.007301 0.008377 2 H 0.000139 -0.000076 -0.000723 0.000324 0.000441 -0.000055 3 H 0.000808 -0.000723 0.002915 -0.000399 -0.000073 -0.000798 4 H -0.001094 0.000324 -0.000399 0.000536 0.000875 0.000820 5 C -0.007301 0.000441 -0.000073 0.000875 0.033777 -0.011695 6 C 0.008377 -0.000055 -0.000798 0.000820 -0.011695 0.032664 7 H -0.000657 -0.000126 0.000565 0.000281 0.004543 0.001485 8 H -0.001081 -0.000047 -0.000981 -0.000281 -0.008264 -0.001014 9 C 0.000276 -0.000260 -0.000462 0.000056 0.001645 0.005228 10 H 0.000534 -0.000017 0.000317 -0.000011 0.001482 -0.003512 11 H 0.001445 0.000171 -0.001655 -0.000033 -0.006806 0.006020 12 C -0.008745 -0.000053 0.002457 0.000069 0.023083 0.007423 13 H -0.001174 -0.000135 0.000948 0.000055 0.006067 0.000907 14 H 0.000033 0.000001 0.000133 0.000012 0.001544 0.001798 15 H 0.003081 0.000076 -0.000625 -0.000436 -0.013194 -0.001689 16 C -0.000315 0.000200 0.000148 -0.000474 -0.001516 -0.000815 17 H 0.000052 0.000032 -0.000014 -0.000042 -0.000049 0.000155 18 H 0.000354 -0.000294 0.000051 -0.000307 -0.002892 -0.002839 19 H -0.000223 -0.000010 -0.000076 0.000044 -0.001007 0.000603 20 O -0.004674 -0.000394 0.001498 -0.000692 0.003724 -0.001327 21 O 0.009421 0.000358 -0.005049 0.000111 -0.017772 -0.002279 7 8 9 10 11 12 1 C -0.000657 -0.001081 0.000276 0.000534 0.001445 -0.008745 2 H -0.000126 -0.000047 -0.000260 -0.000017 0.000171 -0.000053 3 H 0.000565 -0.000981 -0.000462 0.000317 -0.001655 0.002457 4 H 0.000281 -0.000281 0.000056 -0.000011 -0.000033 0.000069 5 C 0.004543 -0.008264 0.001645 0.001482 -0.006806 0.023083 6 C 0.001485 -0.001014 0.005228 -0.003512 0.006020 0.007423 7 H 0.018186 -0.012985 0.001200 0.000219 -0.001639 0.001842 8 H -0.012985 0.007316 0.000682 -0.000604 0.003189 -0.000793 9 C 0.001200 0.000682 -0.019256 0.020069 -0.003455 -0.066891 10 H 0.000219 -0.000604 0.020069 0.027618 -0.003366 -0.008809 11 H -0.001639 0.003189 -0.003455 -0.003366 0.010421 -0.008378 12 C 0.001842 -0.000793 -0.066891 -0.008809 -0.008378 0.940277 13 H 0.003017 -0.001657 0.004735 -0.000098 -0.002931 0.028766 14 H 0.001001 -0.000351 -0.000953 -0.000727 -0.000344 0.013498 15 H -0.007375 0.005170 0.004991 0.000497 0.003938 -0.044246 16 C -0.001071 0.001509 0.000132 -0.000156 -0.000030 -0.000831 17 H -0.000111 0.000168 0.000125 -0.000024 0.000070 -0.000391 18 H -0.001309 0.002089 0.000459 -0.000012 0.000061 0.000151 19 H -0.000183 0.000191 0.000085 -0.000015 0.000006 -0.000164 20 O 0.005216 -0.001604 -0.004146 -0.000357 -0.001594 0.036196 21 O -0.008514 0.004211 0.012057 0.001020 0.006188 -0.153917 13 14 15 16 17 18 1 C -0.001174 0.000033 0.003081 -0.000315 0.000052 0.000354 2 H -0.000135 0.000001 0.000076 0.000200 0.000032 -0.000294 3 H 0.000948 0.000133 -0.000625 0.000148 -0.000014 0.000051 4 H 0.000055 0.000012 -0.000436 -0.000474 -0.000042 -0.000307 5 C 0.006067 0.001544 -0.013194 -0.001516 -0.000049 -0.002892 6 C 0.000907 0.001798 -0.001689 -0.000815 0.000155 -0.002839 7 H 0.003017 0.001001 -0.007375 -0.001071 -0.000111 -0.001309 8 H -0.001657 -0.000351 0.005170 0.001509 0.000168 0.002089 9 C 0.004735 -0.000953 0.004991 0.000132 0.000125 0.000459 10 H -0.000098 -0.000727 0.000497 -0.000156 -0.000024 -0.000012 11 H -0.002931 -0.000344 0.003938 -0.000030 0.000070 0.000061 12 C 0.028766 0.013498 -0.044246 -0.000831 -0.000391 0.000151 13 H -0.012015 0.001910 -0.012247 0.000220 -0.000102 0.000078 14 H 0.001910 -0.028203 0.000024 0.000006 0.000007 -0.000042 15 H -0.012247 0.000024 -0.089146 -0.001019 0.000134 0.000084 16 C 0.000220 0.000006 -0.001019 -0.001352 -0.000386 0.001409 17 H -0.000102 0.000007 0.000134 -0.000386 -0.000243 0.000411 18 H 0.000078 -0.000042 0.000084 0.001409 0.000411 0.000616 19 H 0.000006 -0.000015 0.000108 -0.000526 -0.000498 0.001018 20 O 0.005734 0.000541 -0.015894 0.000463 0.000071 0.001036 21 O -0.025760 -0.003512 0.029650 0.004002 0.000345 0.000124 19 20 21 1 C -0.000223 -0.004674 0.009421 2 H -0.000010 -0.000394 0.000358 3 H -0.000076 0.001498 -0.005049 4 H 0.000044 -0.000692 0.000111 5 C -0.001007 0.003724 -0.017772 6 C 0.000603 -0.001327 -0.002279 7 H -0.000183 0.005216 -0.008514 8 H 0.000191 -0.001604 0.004211 9 C 0.000085 -0.004146 0.012057 10 H -0.000015 -0.000357 0.001020 11 H 0.000006 -0.001594 0.006188 12 C -0.000164 0.036196 -0.153917 13 H 0.000006 0.005734 -0.025760 14 H -0.000015 0.000541 -0.003512 15 H 0.000108 -0.015894 0.029650 16 C -0.000526 0.000463 0.004002 17 H -0.000498 0.000071 0.000345 18 H 0.001018 0.001036 0.000124 19 H 0.000288 0.000170 0.000505 20 O 0.000170 0.044074 -0.034035 21 O 0.000505 -0.034035 0.510476 Mulliken charges and spin densities: 1 2 1 C -1.287623 -0.000728 2 H 0.272858 -0.000448 3 H 0.336569 -0.001013 4 H 0.229728 -0.000586 5 C 2.208651 0.006612 6 C -0.868688 0.039457 7 H 0.356662 0.003587 8 H 0.312408 -0.005136 9 C -0.400025 -0.043683 10 H 0.281272 0.034049 11 H 0.175064 0.001277 12 C -0.741521 0.760546 13 H 0.254881 -0.003674 14 H 0.240526 -0.013639 15 H 0.447438 -0.138117 16 C -1.481749 -0.000402 17 H 0.243038 -0.000289 18 H 0.279544 0.000245 19 H 0.269283 0.000307 20 O -0.600994 0.034006 21 O -0.527321 0.327628 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.448469 -0.002775 5 C 2.208651 0.006612 6 C -0.199618 0.037908 9 C 0.056311 -0.008357 12 C -0.246114 0.743233 16 C -0.689884 -0.000138 20 O -0.600994 0.034006 21 O -0.079883 0.189511 APT charges: 1 1 C -2.037903 2 H 0.675092 3 H 0.447085 4 H 0.714110 5 C 1.574342 6 C -1.374959 7 H 0.643527 8 H 0.646151 9 C -1.075038 10 H 0.800351 11 H 0.377153 12 C -1.566069 13 H 0.868095 14 H 0.532397 15 H 0.498272 16 C -2.715666 17 H 0.580335 18 H 0.709474 19 H 0.707645 20 O -0.447384 21 O -0.557009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.201616 5 C 1.574342 6 C -0.085282 9 C 0.102466 12 C -0.165577 16 C -0.718213 20 O -0.447384 21 O -0.058737 Electronic spatial extent (au): = 1031.7143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7365 Y= -3.0240 Z= 0.5040 Tot= 3.1529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7931 YY= -55.4292 ZZ= -50.9650 XY= 0.0747 XZ= -0.6112 YZ= 0.9244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9360 YY= -4.7001 ZZ= -0.2358 XY= 0.0747 XZ= -0.6112 YZ= 0.9244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4479 YYY= -2.0362 ZZZ= -3.4149 XYY= -1.3131 XXY= 5.4230 XXZ= -0.1562 XZZ= 1.8534 YZZ= 1.7822 YYZ= 1.5297 XYZ= -0.3980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.6695 YYYY= -377.4217 ZZZZ= -252.0590 XXXY= 4.6021 XXXZ= 4.4581 YYYX= -3.0362 YYYZ= -2.6671 ZZZX= 1.7093 ZZZY= 0.5484 XXYY= -182.7191 XXZZ= -168.3000 YYZZ= -105.6121 XXYZ= 0.3272 YYXZ= -2.6317 ZZXY= 1.4069 N-N= 4.232481299164D+02 E-N=-1.748744449592D+03 KE= 3.841385439145D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.927 -3.508 96.223 1.637 1.540 87.506 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00009 -0.10629 -0.03793 -0.03545 2 H(1) -0.00007 -0.31494 -0.11238 -0.10505 3 H(1) -0.00002 -0.07179 -0.02562 -0.02395 4 H(1) 0.00007 0.29464 0.10514 0.09828 5 C(13) -0.00015 -0.17413 -0.06213 -0.05808 6 C(13) 0.01807 20.31230 7.24793 6.77545 7 H(1) -0.00023 -1.01134 -0.36087 -0.33735 8 H(1) -0.00005 -0.22563 -0.08051 -0.07526 9 C(13) -0.01591 -17.89027 -6.38369 -5.96755 10 H(1) 0.01803 80.61067 28.76389 26.88882 11 H(1) 0.00246 10.98099 3.91829 3.66287 12 C(13) 0.08268 92.94946 33.16668 31.00460 13 H(1) -0.00571 -25.54399 -9.11473 -8.52056 14 H(1) -0.00521 -23.28940 -8.31024 -7.76851 15 H(1) -0.02665 -119.14089 -42.51243 -39.74112 16 C(13) -0.00099 -1.11365 -0.39738 -0.37148 17 H(1) -0.00001 -0.05554 -0.01982 -0.01853 18 H(1) -0.00006 -0.28002 -0.09992 -0.09341 19 H(1) 0.00018 0.78605 0.28048 0.26220 20 O(17) 0.00954 -5.78454 -2.06407 -1.92951 21 O(17) 0.03120 -18.91121 -6.74799 -6.30810 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001660 -0.001375 -0.000286 2 Atom 0.001017 -0.000541 -0.000476 3 Atom -0.000782 -0.002208 0.002990 4 Atom 0.002834 -0.002158 -0.000677 5 Atom 0.005743 -0.000570 -0.005173 6 Atom 0.004015 0.003980 -0.007995 7 Atom 0.000768 0.001445 -0.002213 8 Atom 0.001272 0.002180 -0.003452 9 Atom -0.009442 0.024941 -0.015500 10 Atom -0.003438 0.010585 -0.007148 11 Atom -0.004954 -0.000588 0.005542 12 Atom 0.038776 0.343199 -0.381975 13 Atom 0.032726 -0.007235 -0.025490 14 Atom -0.032078 -0.021771 0.053849 15 Atom 0.080085 0.031462 -0.111547 16 Atom 0.001890 0.000148 -0.002038 17 Atom 0.001747 -0.000716 -0.001031 18 Atom 0.001531 -0.000215 -0.001316 19 Atom 0.002912 -0.001207 -0.001706 20 Atom 0.157125 -0.031753 -0.125373 21 Atom 0.347872 0.221228 -0.569100 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002100 -0.004499 -0.001578 2 Atom 0.001412 -0.002023 -0.001222 3 Atom 0.000914 -0.005153 -0.003181 4 Atom 0.000873 -0.003212 -0.000713 5 Atom 0.004994 -0.001020 -0.001008 6 Atom 0.012130 0.004438 0.004803 7 Atom 0.004577 0.003783 0.004029 8 Atom 0.003689 -0.000694 -0.000770 9 Atom -0.003278 -0.002393 -0.005741 10 Atom -0.000360 -0.002581 -0.003694 11 Atom 0.001341 -0.004913 -0.009747 12 Atom -0.580113 -0.107996 0.141771 13 Atom 0.006264 0.036288 0.025202 14 Atom -0.024460 -0.004718 0.000994 15 Atom -0.167169 -0.041478 0.035730 16 Atom 0.001321 0.000468 0.000462 17 Atom 0.001492 0.001849 0.001052 18 Atom 0.001502 0.000146 0.000156 19 Atom 0.001103 0.000576 0.000217 20 Atom -0.154496 -0.098518 0.000055 21 Atom -1.063425 -0.473848 0.470767 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.526 -0.188 -0.175 0.6383 -0.0505 0.7681 1 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 -0.2217 0.9435 0.2463 Bcc 0.0062 0.832 0.297 0.278 0.7372 0.3275 -0.5910 Baa -0.0019 -1.039 -0.371 -0.347 0.4365 0.2991 0.8485 2 H(1) Bbb -0.0014 -0.733 -0.262 -0.245 -0.5262 0.8499 -0.0288 Bcc 0.0033 1.772 0.632 0.591 0.7298 0.4339 -0.5284 Baa -0.0050 -2.658 -0.948 -0.886 0.6353 0.4824 0.6031 3 H(1) Bbb -0.0026 -1.398 -0.499 -0.466 -0.5687 0.8205 -0.0572 Bcc 0.0076 4.055 1.447 1.353 -0.5225 -0.3067 0.7956 Baa -0.0027 -1.422 -0.507 -0.474 0.3985 0.4434 0.8029 4 H(1) Bbb -0.0023 -1.201 -0.428 -0.400 -0.3498 0.8827 -0.3139 Bcc 0.0049 2.622 0.936 0.875 0.8478 0.1557 -0.5069 Baa -0.0054 -0.722 -0.258 -0.241 -0.0043 0.2092 0.9779 5 C(13) Bbb -0.0032 -0.436 -0.156 -0.145 -0.4931 0.8503 -0.1840 Bcc 0.0086 1.158 0.413 0.386 0.8699 0.4830 -0.0995 Baa -0.0097 -1.301 -0.464 -0.434 -0.0573 -0.2852 0.9567 6 C(13) Bbb -0.0081 -1.086 -0.387 -0.362 0.7271 -0.6686 -0.1558 Bcc 0.0178 2.386 0.852 0.796 0.6842 0.6867 0.2457 Baa -0.0051 -2.697 -0.962 -0.900 -0.3235 -0.3234 0.8892 7 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.7267 -0.6868 0.0145 Bcc 0.0085 4.555 1.625 1.519 0.6061 0.6509 0.4572 Baa -0.0036 -1.905 -0.680 -0.636 0.0801 0.0816 0.9934 8 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.7484 -0.6632 -0.0059 Bcc 0.0056 2.968 1.059 0.990 0.6583 0.7440 -0.1142 Baa -0.0173 -2.326 -0.830 -0.776 0.3443 0.1525 0.9264 9 C(13) Bbb -0.0086 -1.160 -0.414 -0.387 0.9352 0.0310 -0.3527 Bcc 0.0260 3.487 1.244 1.163 -0.0825 0.9878 -0.1320 Baa -0.0091 -4.847 -1.730 -1.617 0.4185 0.1750 0.8912 10 H(1) Bbb -0.0022 -1.195 -0.427 -0.399 0.9082 -0.0921 -0.4083 Bcc 0.0113 6.043 2.156 2.016 0.0106 0.9802 -0.1975 Baa -0.0089 -4.745 -1.693 -1.583 0.5302 0.6080 0.5910 11 H(1) Bbb -0.0050 -2.673 -0.954 -0.892 0.8113 -0.5663 -0.1453 Bcc 0.0139 7.418 2.647 2.474 -0.2463 -0.5565 0.7935 Baa -0.4097 -54.978 -19.617 -18.339 -0.5385 -0.5372 0.6491 12 C(13) Bbb -0.4075 -54.686 -19.513 -18.241 0.5874 0.3130 0.7463 Bcc 0.8172 109.663 39.131 36.580 -0.6041 0.7832 0.1470 Baa -0.0523 -27.926 -9.965 -9.315 -0.3284 -0.4256 0.8432 13 H(1) Bbb -0.0025 -1.344 -0.480 -0.448 -0.4293 0.8625 0.2681 Bcc 0.0549 29.271 10.445 9.764 0.8414 0.2740 0.4659 Baa -0.0520 -27.749 -9.902 -9.256 0.7776 0.6281 0.0288 14 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 -0.6255 0.7774 -0.0665 Bcc 0.0542 28.911 10.316 9.644 -0.0641 0.0337 0.9974 Baa -0.1202 -64.153 -22.891 -21.399 0.1290 -0.0904 0.9875 15 H(1) Bbb -0.1132 -60.373 -21.542 -20.138 0.6522 0.7579 -0.0159 Bcc 0.2334 124.526 44.434 41.537 0.7470 -0.6461 -0.1567 Baa -0.0021 -0.288 -0.103 -0.096 -0.0608 -0.1633 0.9847 16 C(13) Bbb -0.0005 -0.073 -0.026 -0.024 -0.4910 0.8638 0.1129 Bcc 0.0027 0.360 0.129 0.120 0.8690 0.4767 0.1327 Baa -0.0021 -1.103 -0.394 -0.368 -0.2797 -0.3783 0.8824 17 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.5132 0.8357 0.1956 Bcc 0.0035 1.843 0.658 0.615 0.8114 0.3982 0.4279 Baa -0.0013 -0.716 -0.256 -0.239 0.0690 -0.2264 0.9716 18 H(1) Bbb -0.0011 -0.568 -0.203 -0.189 -0.4971 0.8366 0.2302 Bcc 0.0024 1.284 0.458 0.428 0.8649 0.4989 0.0548 Baa -0.0018 -0.958 -0.342 -0.320 -0.0620 -0.2410 0.9685 19 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 -0.2651 0.9395 0.2168 Bcc 0.0033 1.742 0.621 0.581 0.9622 0.2433 0.1221 Baa -0.1803 13.043 4.654 4.351 0.4344 0.4516 0.7793 20 O(17) Bbb -0.0828 5.993 2.139 1.999 0.2539 0.7687 -0.5870 Bcc 0.2631 -19.036 -6.793 -6.350 0.8642 -0.4529 -0.2192 Baa -0.7966 57.640 20.567 19.227 0.3526 0.6704 -0.6528 21 O(17) Bbb -0.7628 55.193 19.694 18.410 0.6289 0.3468 0.6958 Bcc 1.5593 -112.833 -40.262 -37.637 0.6929 -0.6560 -0.2993 --------------------------------------------------------------------------------- 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 0.000208836 -0.000687113 -0.001085989 2 1 0.001474838 0.002865082 -0.002072897 3 1 -0.002179667 -0.001074707 -0.002420285 4 1 0.002631934 -0.002691916 -0.000959920 5 6 0.002220436 0.005688556 -0.002998928 6 6 0.000055184 0.000280218 0.000629209 7 1 -0.000381251 0.001078518 0.003575953 8 1 0.001359721 0.003421179 -0.001246889 9 6 -0.001285132 0.000628899 -0.000317984 10 1 -0.002039685 0.004194689 0.000111697 11 1 -0.000230888 -0.000070899 -0.003911412 12 6 0.001723574 -0.005510515 -0.000162998 13 1 -0.003786033 -0.000909178 -0.001465085 14 1 -0.001219571 0.000309491 0.003871486 15 1 -0.012509044 0.007974130 0.003136712 16 6 0.001005574 -0.000353525 0.000894276 17 1 -0.000081354 0.000344904 0.003837743 18 1 0.001802806 0.003192228 -0.000862621 19 1 0.003014116 -0.002489330 -0.000070372 20 8 0.007607574 -0.002412000 0.011036514 21 8 0.000608031 -0.013778713 -0.009518210 ------------------------------------------------------------------- Cartesian Forces: Max 0.013778713 RMS 0.003920225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015161335 RMS 0.003152684 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.24403 0.00166 0.00279 0.00351 0.00461 Eigenvalues --- 0.01045 0.02737 0.03336 0.03576 0.03769 Eigenvalues --- 0.03910 0.04291 0.04377 0.04470 0.04482 Eigenvalues --- 0.04578 0.05070 0.07098 0.07446 0.07858 Eigenvalues --- 0.08109 0.09406 0.10680 0.11805 0.11980 Eigenvalues --- 0.12353 0.12744 0.13361 0.14195 0.14621 Eigenvalues --- 0.15008 0.15578 0.18278 0.20282 0.20959 Eigenvalues --- 0.23079 0.23809 0.25229 0.26868 0.27381 Eigenvalues --- 0.29730 0.31040 0.31291 0.32067 0.32622 Eigenvalues --- 0.32933 0.33011 0.33089 0.33174 0.33353 Eigenvalues --- 0.33722 0.33760 0.34173 0.34240 0.56777 Eigenvalues --- 0.67460 1.31944 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 0.91061 -0.16478 -0.13062 0.09174 -0.09173 A11 A21 D29 D33 D43 1 -0.08719 -0.08706 0.07918 0.07649 -0.07320 RFO step: Lambda0=6.887427009D-04 Lambda=-2.78078936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394497 RMS(Int)= 0.00015178 Iteration 2 RMS(Cart)= 0.00017622 RMS(Int)= 0.00004616 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07207 -0.00378 0.00000 -0.01166 -0.01166 2.06040 R2 2.06364 -0.00332 0.00000 -0.01011 -0.01011 2.05353 R3 2.06938 -0.00384 0.00000 -0.01092 -0.01092 2.05846 R4 2.89408 -0.00700 0.00000 -0.01859 -0.01859 2.87550 R5 2.92648 -0.00656 0.00000 -0.02086 -0.02086 2.90562 R6 2.89849 -0.00687 0.00000 -0.02098 -0.02098 2.87751 R7 2.76379 -0.01028 0.00000 -0.03185 -0.03185 2.73194 R8 2.07644 -0.00371 0.00000 -0.01051 -0.01051 2.06593 R9 2.07579 -0.00388 0.00000 -0.01176 -0.01176 2.06403 R10 2.91993 -0.00715 0.00000 -0.02444 -0.02444 2.89550 R11 2.08519 -0.00463 0.00000 -0.01503 -0.01503 2.07016 R12 2.07360 -0.00386 0.00000 -0.01116 -0.01116 2.06244 R13 2.85184 -0.00717 0.00000 -0.01433 -0.01433 2.83751 R14 2.06242 -0.00411 0.00000 -0.01071 -0.01071 2.05171 R15 2.06534 -0.00396 0.00000 -0.01008 -0.01008 2.05526 R16 2.14862 -0.01516 0.00000 0.03288 0.03288 2.18150 R17 2.07018 -0.00380 0.00000 -0.01090 -0.01090 2.05928 R18 2.07049 -0.00373 0.00000 -0.01148 -0.01148 2.05901 R19 2.06883 -0.00386 0.00000 -0.01089 -0.01089 2.05794 R20 2.68152 -0.01456 0.00000 -0.06791 -0.06791 2.61361 A1 1.89499 0.00075 0.00000 0.00201 0.00200 1.89699 A2 1.89270 0.00063 0.00000 0.00292 0.00292 1.89562 A3 1.91740 -0.00058 0.00000 -0.00504 -0.00505 1.91235 A4 1.88175 0.00079 0.00000 0.00310 0.00310 1.88485 A5 1.95604 -0.00099 0.00000 -0.00174 -0.00174 1.95430 A6 1.91951 -0.00051 0.00000 -0.00092 -0.00092 1.91859 A7 1.97831 -0.00080 0.00000 -0.00830 -0.00832 1.96999 A8 1.93252 0.00109 0.00000 -0.00133 -0.00138 1.93114 A9 1.93223 -0.00075 0.00000 0.00346 0.00346 1.93569 A10 1.90771 -0.00112 0.00000 -0.00252 -0.00255 1.90516 A11 1.92802 0.00191 0.00000 0.00095 0.00096 1.92899 A12 1.77441 -0.00025 0.00000 0.00957 0.00957 1.78398 A13 1.87997 -0.00016 0.00000 -0.00147 -0.00148 1.87849 A14 1.86891 -0.00061 0.00000 0.00027 0.00029 1.86920 A15 2.06571 0.00066 0.00000 -0.01013 -0.01013 2.05558 A16 1.85763 0.00029 0.00000 0.00294 0.00293 1.86055 A17 1.89478 -0.00005 0.00000 0.00298 0.00295 1.89773 A18 1.88667 -0.00014 0.00000 0.00659 0.00658 1.89325 A19 1.87850 0.00029 0.00000 0.00660 0.00661 1.88511 A20 1.92937 0.00002 0.00000 -0.00090 -0.00094 1.92843 A21 1.99204 -0.00060 0.00000 -0.01087 -0.01088 1.98116 A22 1.84422 0.00024 0.00000 0.00322 0.00322 1.84743 A23 1.89911 -0.00046 0.00000 0.00365 0.00368 1.90278 A24 1.91416 0.00055 0.00000 -0.00039 -0.00043 1.91373 A25 2.04442 0.00010 0.00000 -0.00723 -0.00745 2.03697 A26 2.03737 -0.00029 0.00000 -0.01275 -0.01298 2.02440 A27 1.99107 0.00055 0.00000 -0.00325 -0.00354 1.98753 A28 1.93433 -0.00070 0.00000 -0.00390 -0.00390 1.93042 A29 1.92242 -0.00042 0.00000 -0.00157 -0.00157 1.92085 A30 1.92773 -0.00065 0.00000 -0.00175 -0.00175 1.92598 A31 1.89219 0.00057 0.00000 0.00219 0.00219 1.89438 A32 1.89141 0.00072 0.00000 0.00296 0.00296 1.89437 A33 1.89475 0.00056 0.00000 0.00233 0.00233 1.89708 A34 1.94821 -0.00086 0.00000 0.00547 0.00547 1.95368 A35 1.80915 -0.00049 0.00000 0.01233 0.01233 1.82148 D1 -1.05207 0.00090 0.00000 -0.00110 -0.00111 -1.05318 D2 1.09907 -0.00033 0.00000 -0.01154 -0.01153 1.08754 D3 3.05337 -0.00044 0.00000 0.00121 0.00121 3.05458 D4 1.05616 0.00079 0.00000 -0.00317 -0.00317 1.05299 D5 -3.07589 -0.00044 0.00000 -0.01360 -0.01359 -3.08948 D6 -1.12159 -0.00055 0.00000 -0.00085 -0.00085 -1.12244 D7 -3.13408 0.00079 0.00000 -0.00101 -0.00102 -3.13510 D8 -0.98294 -0.00044 0.00000 -0.01145 -0.01144 -0.99438 D9 0.97136 -0.00054 0.00000 0.00130 0.00130 0.97266 D10 3.04557 -0.00005 0.00000 0.00786 0.00785 3.05343 D11 1.05358 -0.00001 0.00000 0.00503 0.00505 1.05863 D12 -1.08187 0.00023 0.00000 0.00314 0.00315 -1.07872 D13 0.88085 -0.00005 0.00000 0.01743 0.01741 0.89826 D14 -1.11114 -0.00001 0.00000 0.01461 0.01460 -1.09653 D15 3.03659 0.00023 0.00000 0.01271 0.01271 3.04930 D16 -1.05759 -0.00015 0.00000 0.00692 0.00691 -1.05068 D17 -3.04958 -0.00011 0.00000 0.00410 0.00411 -3.04548 D18 1.09814 0.00013 0.00000 0.00221 0.00221 1.10036 D19 3.05571 0.00018 0.00000 0.00662 0.00663 3.06234 D20 -1.13356 0.00016 0.00000 0.00583 0.00583 -1.12773 D21 0.95931 0.00017 0.00000 0.00660 0.00660 0.96591 D22 -1.03608 -0.00088 0.00000 -0.00673 -0.00673 -1.04281 D23 1.05783 -0.00090 0.00000 -0.00752 -0.00752 1.05031 D24 -3.13248 -0.00090 0.00000 -0.00675 -0.00675 -3.13924 D25 1.00220 0.00071 0.00000 -0.00192 -0.00192 1.00028 D26 3.09611 0.00069 0.00000 -0.00271 -0.00271 3.09340 D27 -1.09420 0.00069 0.00000 -0.00194 -0.00194 -1.09615 D28 0.88030 -0.00181 0.00000 -0.01869 -0.01870 0.86160 D29 -1.32571 -0.00163 0.00000 -0.01117 -0.01116 -1.33687 D30 2.93402 -0.00101 0.00000 -0.01361 -0.01360 2.92042 D31 2.99015 -0.00012 0.00000 0.01092 0.01092 3.00107 D32 0.98406 -0.00059 0.00000 0.00385 0.00385 0.98791 D33 -1.18340 -0.00088 0.00000 0.01331 0.01330 -1.17011 D34 -1.14468 0.00011 0.00000 0.00386 0.00386 -1.14082 D35 3.13241 -0.00036 0.00000 -0.00320 -0.00321 3.12921 D36 0.96495 -0.00065 0.00000 0.00626 0.00624 0.97119 D37 0.86367 0.00034 0.00000 0.01232 0.01234 0.87601 D38 -1.14242 -0.00012 0.00000 0.00526 0.00528 -1.13715 D39 2.97330 -0.00042 0.00000 0.01472 0.01472 2.98802 D40 2.91484 -0.00015 0.00000 0.02570 0.02565 2.94049 D41 -0.91637 0.00058 0.00000 -0.00845 -0.00839 -0.92476 D42 -1.27022 -0.00050 0.00000 0.02962 0.02956 -1.24065 D43 1.18176 0.00022 0.00000 -0.00453 -0.00447 1.17729 D44 0.73925 -0.00017 0.00000 0.03528 0.03522 0.77447 D45 -3.09196 0.00056 0.00000 0.00113 0.00118 -3.09077 D46 1.34094 0.00009 0.00000 -0.01051 -0.01051 1.33043 Item Value Threshold Converged? Maximum Force 0.015161 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.077010 0.001800 NO RMS Displacement 0.023983 0.001200 NO Predicted change in Energy=-1.065213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174892 0.093727 1.458904 2 1 0 -1.581562 -0.820336 1.892382 3 1 0 -0.289306 0.380892 2.019394 4 1 0 -1.913025 0.887600 1.566024 5 6 0 -0.867671 -0.133490 -0.013984 6 6 0 0.163648 -1.250481 -0.243961 7 1 0 0.251708 -1.402803 -1.322955 8 1 0 -0.260771 -2.169035 0.167269 9 6 0 1.566376 -1.058899 0.342028 10 1 0 2.118302 -1.996335 0.212900 11 1 0 1.510900 -0.891583 1.419094 12 6 0 2.337910 0.056105 -0.303062 13 1 0 3.253637 0.365657 0.191315 14 1 0 2.414255 0.017798 -1.387299 15 1 0 1.509058 1.112182 -0.142001 16 6 0 -2.139992 -0.461952 -0.783377 17 1 0 -1.932425 -0.545683 -1.849868 18 1 0 -2.553271 -1.408200 -0.435522 19 1 0 -2.884194 0.319281 -0.635747 20 8 0 -0.435974 1.092909 -0.646098 21 8 0 0.556890 1.726293 0.079098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090319 0.000000 3 H 1.086681 1.768900 0.000000 4 H 1.089289 1.770148 1.760330 0.000000 5 C 1.521647 2.148401 2.175711 2.152165 0.000000 6 C 2.549183 2.791907 2.826538 3.487120 1.537588 7 H 3.466054 3.746804 3.826952 4.275303 2.139526 8 H 2.761164 2.557243 3.151715 3.745594 2.131812 9 C 3.176555 3.517104 2.886192 4.170522 2.628252 10 H 4.094632 4.229968 3.835519 5.138056 3.526713 11 H 2.861101 3.129281 2.284796 3.861391 2.878544 12 C 3.930104 4.577159 3.521583 4.717554 3.224168 13 H 4.614390 5.261117 3.986797 5.371838 4.156498 14 H 4.581333 5.236920 4.364245 5.310746 3.560888 15 H 3.286903 4.174358 2.905258 3.831245 2.686434 16 C 2.503602 2.756804 3.462795 2.718913 1.522713 17 H 3.454081 3.768683 4.304599 3.704456 2.161961 18 H 2.782905 2.590162 3.788535 3.112362 2.154954 19 H 2.712960 3.063823 3.713087 2.472640 2.158230 20 O 2.444463 3.378869 2.762847 2.667829 1.445678 21 O 2.751037 3.787650 2.508166 3.002471 2.344531 6 7 8 9 10 6 C 0.000000 7 H 1.093245 0.000000 8 H 1.092238 1.752288 0.000000 9 C 1.532231 2.149137 2.145089 0.000000 10 H 2.141423 2.489037 2.385770 1.095483 0.000000 11 H 2.170172 3.060350 2.517493 1.091395 1.744797 12 C 2.537336 2.742414 3.453346 1.501546 2.127664 13 H 3.514171 3.798952 4.333163 2.213352 2.620774 14 H 2.825064 2.588215 3.788757 2.206524 2.589393 15 H 2.720790 3.049710 3.740899 2.225121 3.187477 16 C 2.493894 2.626133 2.710965 3.919189 4.634649 17 H 2.732984 2.404732 3.081970 4.160458 4.771562 18 H 2.728226 2.942019 2.489534 4.206909 4.752888 19 H 3.450651 3.643037 3.703903 4.760567 5.577387 20 O 2.452088 2.675747 3.366384 3.100980 4.099467 21 O 3.019965 3.442402 3.981196 2.974137 4.039043 11 12 13 14 15 11 H 0.000000 12 C 2.132575 0.000000 13 H 2.474919 1.085719 0.000000 14 H 3.085266 1.087597 1.821425 0.000000 15 H 2.540097 1.352123 1.926643 1.888870 0.000000 16 C 4.285379 4.533287 5.543121 4.619096 4.025522 17 H 4.760488 4.581542 5.647319 4.407393 4.184392 18 H 4.497108 5.107385 6.104070 5.255060 4.789676 19 H 5.000542 5.239305 6.193477 5.359971 4.491452 20 O 3.463170 2.981119 3.852711 3.135132 2.009387 21 O 3.091763 2.471358 3.022643 2.918747 1.154401 16 17 18 19 20 16 C 0.000000 17 H 1.089724 0.000000 18 H 1.089581 1.769113 0.000000 19 H 1.089016 1.768648 1.770252 0.000000 20 O 2.310869 2.524562 3.283722 2.567565 0.000000 21 O 3.578470 3.883230 4.445557 3.785729 1.383063 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167622 0.083364 1.466089 2 1 0 -1.575225 -0.834129 1.891367 3 1 0 -0.278990 0.361963 2.026081 4 1 0 -1.903015 0.878153 1.584660 5 6 0 -0.866906 -0.128915 -0.010365 6 6 0 0.160243 -1.246323 -0.256420 7 1 0 0.243581 -1.387312 -1.337328 8 1 0 -0.265210 -2.168017 0.146634 9 6 0 1.565834 -1.065057 0.325979 10 1 0 2.114518 -2.002629 0.184606 11 1 0 1.515116 -0.909148 1.404988 12 6 0 2.338041 0.054591 -0.310203 13 1 0 3.256617 0.356198 0.183800 14 1 0 2.409974 0.027700 -1.395085 15 1 0 1.512906 1.111248 -0.134521 16 6 0 -2.143217 -0.445459 -0.778144 17 1 0 -1.940125 -0.518337 -1.846292 18 1 0 -2.557861 -1.394198 -0.438801 19 1 0 -2.884555 0.336272 -0.619176 20 8 0 -0.434157 1.102954 -0.631019 21 8 0 0.563411 1.725675 0.096950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7841051 1.6981525 1.4301580 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.7430053448 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.7286025615 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004328 -0.001686 0.000993 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -386.776568578 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000051443 0.000069991 0.000118789 2 1 -0.000018581 -0.000012650 -0.000015555 3 1 0.000039703 -0.000040405 -0.000013985 4 1 -0.000023502 0.000031420 0.000009098 5 6 -0.000321868 -0.000402995 0.000097731 6 6 0.000040853 -0.000128501 -0.000029326 7 1 0.000030561 0.000013209 -0.000031310 8 1 -0.000087191 0.000011878 0.000006943 9 6 0.000215729 -0.000265184 0.000022731 10 1 -0.000006970 -0.000062040 0.000019784 11 1 -0.000097016 0.000039193 0.000054308 12 6 0.000364430 0.000106264 0.000002526 13 1 0.000181766 -0.000215258 -0.000079413 14 1 0.000100994 -0.000121681 -0.000039583 15 1 0.000728420 -0.000328373 -0.000293626 16 6 -0.000151015 -0.000059313 -0.000009652 17 1 0.000005738 -0.000003491 -0.000027828 18 1 -0.000002929 -0.000015073 0.000002361 19 1 -0.000041436 0.000019330 0.000000589 20 8 -0.000330159 -0.000109542 -0.000645329 21 8 -0.000678970 0.001473224 0.000850747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473224 RMS 0.000291973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354439 RMS 0.000454965 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.24258 0.00154 0.00275 0.00349 0.00452 Eigenvalues --- 0.00877 0.02744 0.03317 0.03516 0.03769 Eigenvalues --- 0.03897 0.04289 0.04377 0.04470 0.04482 Eigenvalues --- 0.04578 0.05062 0.07091 0.07445 0.07857 Eigenvalues --- 0.08112 0.09400 0.10682 0.11793 0.11977 Eigenvalues --- 0.12348 0.12743 0.13361 0.14193 0.14622 Eigenvalues --- 0.15021 0.15578 0.18334 0.20282 0.20961 Eigenvalues --- 0.23086 0.23991 0.25228 0.26995 0.27385 Eigenvalues --- 0.29900 0.31123 0.31411 0.32071 0.32629 Eigenvalues --- 0.32933 0.33075 0.33110 0.33179 0.33357 Eigenvalues --- 0.33723 0.33776 0.34222 0.34243 0.56782 Eigenvalues --- 0.67448 1.33018 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91402 0.15818 0.12669 -0.09168 0.09139 A11 A21 D29 D33 D43 1 0.08577 0.08412 -0.07740 -0.07434 0.07356 RFO step: Lambda0=1.036292765D-06 Lambda=-3.14181075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582297 RMS(Int)= 0.00002667 Iteration 2 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06040 0.00001 0.00000 0.00001 0.00001 2.06041 R2 2.05353 0.00002 0.00000 -0.00015 -0.00015 2.05338 R3 2.05846 0.00004 0.00000 0.00001 0.00001 2.05847 R4 2.87550 0.00009 0.00000 0.00017 0.00017 2.87567 R5 2.90562 0.00096 0.00000 0.00069 0.00069 2.90631 R6 2.87751 0.00019 0.00000 0.00033 0.00033 2.87784 R7 2.73194 0.00083 0.00000 0.00176 0.00176 2.73369 R8 2.06593 0.00003 0.00000 0.00001 0.00001 2.06594 R9 2.06403 0.00003 0.00000 0.00003 0.00003 2.06406 R10 2.89550 0.00062 0.00000 0.00039 0.00039 2.89589 R11 2.07016 0.00005 0.00000 0.00009 0.00009 2.07025 R12 2.06244 0.00006 0.00000 0.00016 0.00016 2.06260 R13 2.83751 0.00021 0.00000 0.00088 0.00088 2.83839 R14 2.05171 0.00006 0.00000 0.00008 0.00008 2.05180 R15 2.05526 0.00005 0.00000 0.00024 0.00024 2.05550 R16 2.18150 0.00083 0.00000 0.00271 0.00271 2.18422 R17 2.05928 0.00003 0.00000 0.00006 0.00006 2.05934 R18 2.05901 0.00001 0.00000 -0.00005 -0.00005 2.05896 R19 2.05794 0.00004 0.00000 0.00005 0.00005 2.05799 R20 2.61361 0.00085 0.00000 0.00394 0.00394 2.61755 A1 1.89699 0.00002 0.00000 0.00012 0.00012 1.89711 A2 1.89562 0.00000 0.00000 0.00011 0.00011 1.89573 A3 1.91235 -0.00002 0.00000 -0.00091 -0.00091 1.91144 A4 1.88485 0.00003 0.00000 0.00016 0.00016 1.88501 A5 1.95430 -0.00005 0.00000 0.00063 0.00063 1.95493 A6 1.91859 0.00003 0.00000 -0.00010 -0.00010 1.91849 A7 1.96999 -0.00014 0.00000 -0.00027 -0.00027 1.96972 A8 1.93114 0.00035 0.00000 -0.00010 -0.00010 1.93104 A9 1.93569 -0.00036 0.00000 0.00023 0.00023 1.93592 A10 1.90516 -0.00048 0.00000 0.00041 0.00041 1.90556 A11 1.92899 0.00092 0.00000 -0.00107 -0.00107 1.92792 A12 1.78398 -0.00029 0.00000 0.00091 0.00091 1.78489 A13 1.87849 -0.00050 0.00000 -0.00009 -0.00009 1.87840 A14 1.86920 -0.00099 0.00000 -0.00062 -0.00062 1.86858 A15 2.05558 0.00235 0.00000 -0.00062 -0.00062 2.05496 A16 1.86055 0.00034 0.00000 0.00058 0.00058 1.86114 A17 1.89773 -0.00068 0.00000 0.00003 0.00003 1.89776 A18 1.89325 -0.00067 0.00000 0.00082 0.00082 1.89407 A19 1.88511 -0.00037 0.00000 0.00068 0.00068 1.88579 A20 1.92843 -0.00036 0.00000 -0.00106 -0.00106 1.92737 A21 1.98116 0.00114 0.00000 0.00071 0.00071 1.98187 A22 1.84743 0.00017 0.00000 0.00010 0.00010 1.84753 A23 1.90278 -0.00052 0.00000 -0.00064 -0.00064 1.90214 A24 1.91373 -0.00013 0.00000 0.00018 0.00018 1.91391 A25 2.03697 -0.00012 0.00000 -0.00123 -0.00124 2.03573 A26 2.02440 -0.00009 0.00000 -0.00186 -0.00187 2.02253 A27 1.98753 0.00001 0.00000 -0.00191 -0.00192 1.98561 A28 1.93042 0.00000 0.00000 -0.00023 -0.00023 1.93020 A29 1.92085 -0.00001 0.00000 -0.00016 -0.00016 1.92069 A30 1.92598 0.00002 0.00000 0.00023 0.00023 1.92621 A31 1.89438 0.00000 0.00000 -0.00009 -0.00009 1.89429 A32 1.89437 -0.00001 0.00000 0.00003 0.00003 1.89440 A33 1.89708 -0.00001 0.00000 0.00021 0.00021 1.89729 A34 1.95368 0.00130 0.00000 -0.00013 -0.00013 1.95354 A35 1.82148 0.00003 0.00000 -0.00231 -0.00231 1.81917 D1 -1.05318 0.00043 0.00000 -0.01244 -0.01244 -1.06562 D2 1.08754 -0.00004 0.00000 -0.01218 -0.01218 1.07535 D3 3.05458 -0.00040 0.00000 -0.01100 -0.01100 3.04358 D4 1.05299 0.00041 0.00000 -0.01250 -0.01250 1.04049 D5 -3.08948 -0.00006 0.00000 -0.01224 -0.01224 -3.10172 D6 -1.12244 -0.00042 0.00000 -0.01106 -0.01106 -1.13350 D7 -3.13510 0.00042 0.00000 -0.01195 -0.01195 3.13613 D8 -0.99438 -0.00004 0.00000 -0.01170 -0.01170 -1.00608 D9 0.97266 -0.00041 0.00000 -0.01051 -0.01051 0.96215 D10 3.05343 -0.00023 0.00000 0.00431 0.00431 3.05773 D11 1.05863 0.00010 0.00000 0.00398 0.00398 1.06261 D12 -1.07872 0.00015 0.00000 0.00383 0.00383 -1.07489 D13 0.89826 -0.00023 0.00000 0.00433 0.00433 0.90259 D14 -1.09653 0.00010 0.00000 0.00400 0.00400 -1.09253 D15 3.04930 0.00015 0.00000 0.00385 0.00385 3.05315 D16 -1.05068 -0.00010 0.00000 0.00358 0.00358 -1.04710 D17 -3.04548 0.00023 0.00000 0.00326 0.00326 -3.04222 D18 1.10036 0.00028 0.00000 0.00310 0.00310 1.10346 D19 3.06234 -0.00005 0.00000 -0.00403 -0.00403 3.05830 D20 -1.12773 -0.00005 0.00000 -0.00439 -0.00439 -1.13212 D21 0.96591 -0.00005 0.00000 -0.00408 -0.00408 0.96183 D22 -1.04281 -0.00032 0.00000 -0.00416 -0.00416 -1.04698 D23 1.05031 -0.00033 0.00000 -0.00452 -0.00452 1.04579 D24 -3.13924 -0.00033 0.00000 -0.00421 -0.00421 3.13974 D25 1.00028 0.00038 0.00000 -0.00475 -0.00475 0.99553 D26 3.09340 0.00037 0.00000 -0.00511 -0.00511 3.08829 D27 -1.09615 0.00037 0.00000 -0.00480 -0.00480 -1.10094 D28 0.86160 -0.00057 0.00000 -0.01037 -0.01037 0.85122 D29 -1.33687 -0.00081 0.00000 -0.00940 -0.00940 -1.34627 D30 2.92042 -0.00049 0.00000 -0.00989 -0.00989 2.91053 D31 3.00107 -0.00041 0.00000 0.00044 0.00044 3.00151 D32 0.98791 -0.00021 0.00000 0.00051 0.00051 0.98842 D33 -1.17011 -0.00060 0.00000 0.00056 0.00056 -1.16955 D34 -1.14082 0.00009 0.00000 -0.00011 -0.00011 -1.14093 D35 3.12921 0.00029 0.00000 -0.00004 -0.00004 3.12916 D36 0.97119 -0.00010 0.00000 0.00001 0.00001 0.97120 D37 0.87601 -0.00023 0.00000 0.00103 0.00103 0.87705 D38 -1.13715 -0.00003 0.00000 0.00110 0.00110 -1.13604 D39 2.98802 -0.00042 0.00000 0.00115 0.00115 2.98917 D40 2.94049 0.00029 0.00000 0.01358 0.01357 2.95406 D41 -0.92476 0.00002 0.00000 0.00625 0.00625 -0.91851 D42 -1.24065 0.00020 0.00000 0.01445 0.01445 -1.22620 D43 1.17729 -0.00007 0.00000 0.00712 0.00713 1.18441 D44 0.77447 0.00003 0.00000 0.01430 0.01430 0.78877 D45 -3.09077 -0.00023 0.00000 0.00698 0.00698 -3.08379 D46 1.33043 0.00038 0.00000 0.00204 0.00204 1.33247 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.020965 0.001800 NO RMS Displacement 0.005825 0.001200 NO Predicted change in Energy=-1.523261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172492 0.095274 1.457192 2 1 0 -1.589495 -0.814871 1.889109 3 1 0 -0.284166 0.371909 2.018488 4 1 0 -1.901931 0.897099 1.564697 5 6 0 -0.867748 -0.134381 -0.015927 6 6 0 0.164172 -1.251421 -0.245409 7 1 0 0.253798 -1.402693 -1.324427 8 1 0 -0.261280 -2.169958 0.164838 9 6 0 1.566130 -1.059209 0.342757 10 1 0 2.119572 -1.995852 0.213959 11 1 0 1.507886 -0.892949 1.419927 12 6 0 2.338704 0.057160 -0.299807 13 1 0 3.260002 0.356746 0.190440 14 1 0 2.410822 0.021727 -1.384559 15 1 0 1.507130 1.120162 -0.135753 16 6 0 -2.141514 -0.464729 -0.782466 17 1 0 -1.936417 -0.546176 -1.849646 18 1 0 -2.551206 -1.412714 -0.435174 19 1 0 -2.887399 0.314320 -0.631642 20 8 0 -0.435850 1.091383 -0.651255 21 8 0 0.550883 1.732821 0.079189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090324 0.000000 3 H 1.086602 1.768917 0.000000 4 H 1.089294 1.770226 1.760374 0.000000 5 C 1.521739 2.147824 2.176177 2.152175 0.000000 6 C 2.549334 2.796800 2.821602 3.487320 1.537953 7 H 3.466355 3.751011 3.822787 4.275892 2.139779 8 H 2.762564 2.563889 3.146050 3.749424 2.131678 9 C 3.174090 3.522623 2.877459 4.165060 2.628255 10 H 4.093424 4.237690 3.826300 5.134797 3.527322 11 H 2.856992 3.133687 2.273674 3.853840 2.877628 12 C 3.926448 4.580670 3.514684 4.707957 3.224688 13 H 4.617362 5.270273 3.987871 5.368995 4.161984 14 H 4.573958 5.236347 4.355033 5.297567 3.556198 15 H 3.281500 4.175344 2.899893 3.816148 2.688547 16 C 2.503732 2.750389 3.463387 2.724178 1.522888 17 H 3.454015 3.764418 4.305262 3.707017 2.161979 18 H 2.784946 2.585459 3.787454 3.123504 2.154978 19 H 2.711478 3.051854 3.715283 2.476829 2.158570 20 O 2.445491 3.379076 2.769148 2.664129 1.446609 21 O 2.747813 3.787844 2.512025 2.986881 2.346914 6 7 8 9 10 6 C 0.000000 7 H 1.093251 0.000000 8 H 1.092255 1.752687 0.000000 9 C 1.532440 2.149349 2.145891 0.000000 10 H 2.142145 2.489896 2.387715 1.095530 0.000000 11 H 2.169657 3.060074 2.517131 1.091480 1.744967 12 C 2.538491 2.743693 3.454833 1.502012 2.127635 13 H 3.515726 3.798383 4.334088 2.212992 2.614546 14 H 2.822411 2.585602 3.787379 2.205799 2.590504 15 H 2.727630 3.057546 3.747335 2.232064 3.194828 16 C 2.494694 2.628882 2.709330 3.919968 4.636167 17 H 2.735584 2.409672 3.082352 4.163852 4.776093 18 H 2.726774 2.942604 2.485396 4.205068 4.751587 19 H 3.451493 3.646259 3.701691 4.761297 5.578682 20 O 2.452238 2.673797 3.366427 3.101779 4.099975 21 O 3.026650 3.448166 3.987308 2.982554 4.047462 11 12 13 14 15 11 H 0.000000 12 C 2.133178 0.000000 13 H 2.478565 1.085764 0.000000 14 H 3.084974 1.087724 1.820430 0.000000 15 H 2.544161 1.359560 1.939527 1.892811 0.000000 16 C 4.283926 4.536263 5.549571 4.617674 4.030225 17 H 4.761678 4.587230 5.655085 4.408775 4.191912 18 H 4.493081 5.107844 6.106760 5.251730 4.793245 19 H 4.998496 5.242938 6.202270 5.359443 4.495238 20 O 3.464892 2.981826 3.861018 3.128168 2.010408 21 O 3.099694 2.479472 3.040606 2.920577 1.155837 16 17 18 19 20 16 C 0.000000 17 H 1.089758 0.000000 18 H 1.089557 1.769064 0.000000 19 H 1.089041 1.768716 1.770388 0.000000 20 O 2.312572 2.523775 3.285106 2.571829 0.000000 21 O 3.580596 3.885986 4.447686 3.786714 1.385147 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162794 0.085564 1.466422 2 1 0 -1.580222 -0.827667 1.891357 3 1 0 -0.270693 0.353917 2.025749 4 1 0 -1.889259 0.888398 1.585876 5 6 0 -0.866526 -0.130105 -0.010535 6 6 0 0.160829 -1.247791 -0.256741 7 1 0 0.244301 -1.388429 -1.337690 8 1 0 -0.265187 -2.169171 0.146485 9 6 0 1.566443 -1.065633 0.325873 10 1 0 2.116400 -2.002546 0.184705 11 1 0 1.514389 -0.910082 1.404958 12 6 0 2.338939 0.054895 -0.309506 13 1 0 3.263704 0.346817 0.178831 14 1 0 2.405217 0.030199 -1.394928 15 1 0 1.511418 1.118619 -0.130334 16 6 0 -2.145304 -0.448967 -0.773583 17 1 0 -1.946094 -0.520241 -1.842605 18 1 0 -2.555982 -1.399203 -0.433688 19 1 0 -2.888054 0.330703 -0.610956 20 8 0 -0.434336 1.100737 -0.635767 21 8 0 0.558153 1.731877 0.095849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7781479 1.6984230 1.4286652 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5396097010 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5251988664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000520 -0.000283 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.776575991 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000029289 0.000010632 -0.000027659 2 1 0.000001603 -0.000018948 0.000024811 3 1 -0.000000705 0.000028203 0.000011126 4 1 -0.000024282 0.000004029 0.000005869 5 6 0.000077529 -0.000062264 0.000027481 6 6 -0.000026797 0.000062221 0.000008400 7 1 -0.000024401 -0.000021170 -0.000017877 8 1 0.000034456 -0.000038143 0.000010774 9 6 -0.000064864 0.000134392 0.000030307 10 1 -0.000006036 -0.000031773 -0.000014040 11 1 0.000043061 -0.000014942 0.000016576 12 6 -0.000081591 0.000003280 -0.000068617 13 1 -0.000087965 0.000160481 0.000081994 14 1 -0.000030440 0.000050413 -0.000017981 15 1 -0.000050029 -0.000111023 0.000002789 16 6 0.000033656 0.000065952 -0.000055037 17 1 -0.000001566 -0.000005412 -0.000020948 18 1 -0.000015660 -0.000017640 0.000007924 19 1 -0.000013227 0.000012813 -0.000003144 20 8 0.000054053 0.000078110 0.000137541 21 8 0.000212496 -0.000289211 -0.000140290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289211 RMS 0.000069815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159638 RMS 0.000210495 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.24627 -0.00050 0.00270 0.00349 0.00441 Eigenvalues --- 0.01094 0.02744 0.03344 0.03622 0.03769 Eigenvalues --- 0.03913 0.04289 0.04377 0.04470 0.04482 Eigenvalues --- 0.04578 0.05074 0.07092 0.07445 0.07857 Eigenvalues --- 0.08112 0.09404 0.10682 0.11804 0.11981 Eigenvalues --- 0.12350 0.12743 0.13361 0.14193 0.14623 Eigenvalues --- 0.15021 0.15578 0.18335 0.20284 0.20961 Eigenvalues --- 0.23086 0.23998 0.25232 0.26990 0.27385 Eigenvalues --- 0.29900 0.31131 0.31420 0.32071 0.32632 Eigenvalues --- 0.32934 0.33077 0.33111 0.33181 0.33360 Eigenvalues --- 0.33724 0.33791 0.34229 0.34250 0.56786 Eigenvalues --- 0.67457 1.33735 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 A11 1 -0.91105 0.15925 0.13039 -0.10489 0.08756 A21 D41 D42 D33 D29 1 0.08558 0.08506 -0.07847 -0.07640 -0.06949 RFO step: Lambda0=1.409305437D-06 Lambda=-5.04841876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08545250 RMS(Int)= 0.00804141 Iteration 2 RMS(Cart)= 0.00880993 RMS(Int)= 0.00009623 Iteration 3 RMS(Cart)= 0.00009976 RMS(Int)= 0.00002624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00003 0.00000 -0.00060 -0.00060 2.05982 R2 2.05338 0.00001 0.00000 -0.00036 -0.00036 2.05302 R3 2.05847 0.00002 0.00000 -0.00005 -0.00005 2.05842 R4 2.87567 0.00003 0.00000 -0.00058 -0.00058 2.87509 R5 2.90631 -0.00039 0.00000 -0.00016 -0.00016 2.90615 R6 2.87784 0.00002 0.00000 -0.00050 -0.00050 2.87734 R7 2.73369 -0.00021 0.00000 0.00250 0.00250 2.73619 R8 2.06594 0.00002 0.00000 -0.00073 -0.00073 2.06521 R9 2.06406 0.00002 0.00000 -0.00058 -0.00058 2.06348 R10 2.89589 -0.00016 0.00000 0.00021 0.00021 2.89610 R11 2.07025 0.00003 0.00000 -0.00084 -0.00084 2.06941 R12 2.06260 0.00001 0.00000 -0.00037 -0.00037 2.06223 R13 2.83839 0.00006 0.00000 0.00142 0.00142 2.83981 R14 2.05180 0.00001 0.00000 0.00039 0.00039 2.05218 R15 2.05550 0.00002 0.00000 -0.00016 -0.00016 2.05534 R16 2.18422 0.00002 0.00000 0.01950 0.01950 2.20372 R17 2.05934 0.00002 0.00000 -0.00054 -0.00054 2.05880 R18 2.05896 0.00002 0.00000 -0.00021 -0.00021 2.05875 R19 2.05799 0.00002 0.00000 -0.00056 -0.00056 2.05743 R20 2.61755 -0.00014 0.00000 -0.00031 -0.00031 2.61723 A1 1.89711 -0.00001 0.00000 -0.00038 -0.00039 1.89672 A2 1.89573 -0.00001 0.00000 -0.00042 -0.00044 1.89529 A3 1.91144 0.00002 0.00000 0.00190 0.00188 1.91332 A4 1.88501 -0.00001 0.00000 0.00279 0.00282 1.88783 A5 1.95493 0.00001 0.00000 -0.01106 -0.01106 1.94388 A6 1.91849 0.00000 0.00000 0.00734 0.00734 1.92583 A7 1.96972 0.00006 0.00000 -0.00436 -0.00436 1.96536 A8 1.93104 -0.00017 0.00000 0.00123 0.00121 1.93225 A9 1.93592 0.00017 0.00000 0.00437 0.00437 1.94030 A10 1.90556 0.00028 0.00000 -0.00353 -0.00353 1.90203 A11 1.92792 -0.00047 0.00000 0.00299 0.00300 1.93091 A12 1.78489 0.00013 0.00000 -0.00037 -0.00037 1.78452 A13 1.87840 0.00026 0.00000 0.00185 0.00184 1.88024 A14 1.86858 0.00048 0.00000 -0.00527 -0.00527 1.86331 A15 2.05496 -0.00116 0.00000 0.00258 0.00257 2.05753 A16 1.86114 -0.00017 0.00000 -0.00020 -0.00019 1.86094 A17 1.89776 0.00033 0.00000 0.00241 0.00240 1.90016 A18 1.89407 0.00033 0.00000 -0.00168 -0.00167 1.89240 A19 1.88579 0.00015 0.00000 -0.00292 -0.00293 1.88286 A20 1.92737 0.00014 0.00000 -0.00094 -0.00094 1.92643 A21 1.98187 -0.00048 0.00000 -0.00011 -0.00012 1.98175 A22 1.84753 -0.00007 0.00000 0.00374 0.00374 1.85127 A23 1.90214 0.00025 0.00000 -0.00253 -0.00253 1.89961 A24 1.91391 0.00005 0.00000 0.00291 0.00291 1.91683 A25 2.03573 0.00008 0.00000 -0.00736 -0.00748 2.02825 A26 2.02253 0.00005 0.00000 -0.00545 -0.00558 2.01695 A27 1.98561 -0.00001 0.00000 -0.00659 -0.00676 1.97885 A28 1.93020 0.00001 0.00000 0.00576 0.00576 1.93596 A29 1.92069 0.00001 0.00000 -0.00248 -0.00249 1.91821 A30 1.92621 0.00000 0.00000 -0.00379 -0.00380 1.92241 A31 1.89429 0.00000 0.00000 0.00065 0.00065 1.89495 A32 1.89440 -0.00001 0.00000 0.00084 0.00084 1.89524 A33 1.89729 0.00000 0.00000 -0.00096 -0.00098 1.89632 A34 1.95354 -0.00059 0.00000 0.00843 0.00843 1.96198 A35 1.81917 -0.00020 0.00000 0.01442 0.01442 1.83359 D1 -1.06562 -0.00023 0.00000 0.21724 0.21724 -0.84838 D2 1.07535 0.00005 0.00000 0.21044 0.21044 1.28579 D3 3.04358 0.00021 0.00000 0.21318 0.21319 -3.02642 D4 1.04049 -0.00022 0.00000 0.21085 0.21086 1.25135 D5 -3.10172 0.00005 0.00000 0.20405 0.20405 -2.89767 D6 -1.13350 0.00021 0.00000 0.20679 0.20681 -0.92669 D7 3.13613 -0.00023 0.00000 0.21212 0.21210 -2.93495 D8 -1.00608 0.00005 0.00000 0.20532 0.20530 -0.80078 D9 0.96215 0.00021 0.00000 0.20806 0.20805 1.17020 D10 3.05773 0.00011 0.00000 0.03180 0.03180 3.08953 D11 1.06261 -0.00004 0.00000 0.03370 0.03371 1.09632 D12 -1.07489 -0.00007 0.00000 0.03844 0.03845 -1.03644 D13 0.90259 0.00009 0.00000 0.03584 0.03583 0.93842 D14 -1.09253 -0.00007 0.00000 0.03774 0.03774 -1.05479 D15 3.05315 -0.00009 0.00000 0.04248 0.04248 3.09563 D16 -1.04710 0.00003 0.00000 0.03661 0.03661 -1.01049 D17 -3.04222 -0.00013 0.00000 0.03852 0.03852 -3.00370 D18 1.10346 -0.00015 0.00000 0.04326 0.04326 1.14672 D19 3.05830 0.00001 0.00000 0.11833 0.11833 -3.10655 D20 -1.13212 0.00002 0.00000 0.12122 0.12121 -1.01091 D21 0.96183 0.00002 0.00000 0.11603 0.11603 1.07787 D22 -1.04698 0.00017 0.00000 0.11117 0.11117 -0.93581 D23 1.04579 0.00017 0.00000 0.11406 0.11405 1.15984 D24 3.13974 0.00017 0.00000 0.10887 0.10887 -3.03457 D25 0.99553 -0.00018 0.00000 0.11291 0.11291 1.10844 D26 3.08829 -0.00018 0.00000 0.11580 0.11579 -3.07910 D27 -1.10094 -0.00018 0.00000 0.11061 0.11061 -0.99033 D28 0.85122 0.00032 0.00000 0.01926 0.01927 0.87049 D29 -1.34627 0.00046 0.00000 0.01948 0.01948 -1.32679 D30 2.91053 0.00027 0.00000 0.02246 0.02245 2.93298 D31 3.00151 0.00017 0.00000 -0.01628 -0.01629 2.98522 D32 0.98842 0.00010 0.00000 -0.01859 -0.01859 0.96983 D33 -1.16955 0.00028 0.00000 -0.02161 -0.02161 -1.19116 D34 -1.14093 -0.00006 0.00000 -0.00985 -0.00985 -1.15078 D35 3.12916 -0.00014 0.00000 -0.01215 -0.01215 3.11702 D36 0.97120 0.00004 0.00000 -0.01518 -0.01517 0.95602 D37 0.87705 0.00009 0.00000 -0.00969 -0.00970 0.86735 D38 -1.13604 0.00002 0.00000 -0.01200 -0.01200 -1.14804 D39 2.98917 0.00020 0.00000 -0.01502 -0.01502 2.97415 D40 2.95406 -0.00018 0.00000 -0.05258 -0.05262 2.90144 D41 -0.91851 -0.00002 0.00000 -0.08033 -0.08029 -0.99880 D42 -1.22620 -0.00013 0.00000 -0.05817 -0.05820 -1.28440 D43 1.18441 0.00002 0.00000 -0.08591 -0.08588 1.09854 D44 0.78877 -0.00005 0.00000 -0.05351 -0.05354 0.73523 D45 -3.08379 0.00011 0.00000 -0.08125 -0.08122 3.11817 D46 1.33247 -0.00016 0.00000 -0.04513 -0.04513 1.28734 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.449981 0.001800 NO RMS Displacement 0.088101 0.001200 NO Predicted change in Energy=-1.550306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155641 0.088303 1.459210 2 1 0 -1.351375 -0.873235 1.933813 3 1 0 -0.314022 0.558526 1.960073 4 1 0 -2.029083 0.725423 1.592176 5 6 0 -0.873768 -0.120524 -0.021226 6 6 0 0.157002 -1.233115 -0.275558 7 1 0 0.258591 -1.351760 -1.357203 8 1 0 -0.280859 -2.159999 0.100624 9 6 0 1.551842 -1.072092 0.338608 10 1 0 2.092632 -2.013628 0.196234 11 1 0 1.477443 -0.926641 1.417594 12 6 0 2.351547 0.044010 -0.272200 13 1 0 3.240839 0.349838 0.270898 14 1 0 2.503443 -0.021237 -1.347200 15 1 0 1.510636 1.115785 -0.164233 16 6 0 -2.156182 -0.452569 -0.771922 17 1 0 -1.953070 -0.637514 -1.826192 18 1 0 -2.615458 -1.343702 -0.345501 19 1 0 -2.860948 0.373622 -0.693971 20 8 0 -0.458541 1.114004 -0.653705 21 8 0 0.554574 1.750152 0.044210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090008 0.000000 3 H 1.086414 1.768256 0.000000 4 H 1.089267 1.769664 1.761998 0.000000 5 C 1.521431 2.148688 2.167941 2.157184 0.000000 6 C 2.545309 2.699266 2.903427 3.478975 1.537866 7 H 3.464970 3.694829 3.870581 4.271648 2.140798 8 H 2.768729 2.482407 3.293786 3.688722 2.127404 9 C 3.151623 3.318567 2.961336 4.198275 2.630313 10 H 4.069951 4.022544 3.939427 5.141944 3.525714 11 H 2.822228 2.876029 2.389424 3.880144 2.871972 12 C 3.911535 4.406752 3.514687 4.809380 3.239246 13 H 4.561745 5.034841 3.941307 5.446000 4.151695 14 H 4.612681 5.133280 4.383182 5.453551 3.629547 15 H 3.286384 4.068059 2.855274 3.970764 2.689664 16 C 2.504311 2.854063 3.446688 2.644386 1.522624 17 H 3.457828 3.815133 4.295672 3.680845 2.165658 18 H 2.727396 2.648493 3.772366 2.894772 2.152860 19 H 2.761461 3.276997 3.683065 2.458095 2.155377 20 O 2.449984 3.382532 2.676056 2.767956 1.447930 21 O 2.772869 3.753052 2.417636 3.181439 2.354542 6 7 8 9 10 6 C 0.000000 7 H 1.092864 0.000000 8 H 1.091948 1.752004 0.000000 9 C 1.532549 2.150928 2.144522 0.000000 10 H 2.139732 2.492979 2.379922 1.095087 0.000000 11 H 2.168930 3.060364 2.519367 1.091285 1.746917 12 C 2.539111 2.739685 3.453436 1.502763 2.126109 13 H 3.509189 3.799994 4.327891 2.208887 2.628674 14 H 2.850061 2.609550 3.797741 2.202677 2.553542 15 H 2.713310 3.013233 3.743043 2.245296 3.203417 16 C 2.491274 2.642390 2.682068 3.920016 4.628893 17 H 2.685444 2.370979 2.971005 4.142418 4.727748 18 H 2.775546 3.046927 2.513110 4.231804 4.786271 19 H 3.444517 3.626064 3.702361 4.756997 5.570402 20 O 2.455780 2.662552 3.364473 3.131348 4.124677 21 O 3.026582 3.416640 3.998802 3.007703 4.068756 11 12 13 14 15 11 H 0.000000 12 C 2.135796 0.000000 13 H 2.460463 1.085968 0.000000 14 H 3.084886 1.087637 1.816506 0.000000 15 H 2.583561 1.366562 1.941550 1.917784 0.000000 16 C 4.268718 4.562448 5.555103 4.714774 4.034175 17 H 4.730134 4.626996 5.687649 4.524349 4.222964 18 H 4.475967 5.157738 6.127336 5.381028 4.806931 19 H 4.997102 5.239908 6.177649 5.418423 4.465666 20 O 3.493215 3.031011 3.888992 3.247007 2.029099 21 O 3.146918 2.498029 3.037810 2.978579 1.166158 16 17 18 19 20 16 C 0.000000 17 H 1.089470 0.000000 18 H 1.089444 1.769154 0.000000 19 H 1.088744 1.768775 1.769434 0.000000 20 O 2.313030 2.583827 3.284448 2.514228 0.000000 21 O 3.586955 3.935433 4.446674 3.755733 1.384981 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136756 0.039419 1.478274 2 1 0 -1.323746 -0.935621 1.928217 3 1 0 -0.292206 0.499506 1.983596 4 1 0 -2.011508 0.668748 1.637194 5 6 0 -0.868666 -0.127528 -0.010017 6 6 0 0.164201 -1.228120 -0.304829 7 1 0 0.255582 -1.316646 -1.390262 8 1 0 -0.266022 -2.166905 0.050052 9 6 0 1.564359 -1.077743 0.299862 10 1 0 2.107663 -2.012601 0.126440 11 1 0 1.500026 -0.962227 1.383107 12 6 0 2.353289 0.058229 -0.287892 13 1 0 3.246617 0.353042 0.254673 14 1 0 2.494816 0.023124 -1.365710 15 1 0 1.508993 1.122877 -0.142358 16 6 0 -2.157037 -0.444619 -0.756968 17 1 0 -1.963589 -0.599716 -1.817849 18 1 0 -2.608327 -1.349139 -0.350680 19 1 0 -2.864461 0.375969 -0.649503 20 8 0 -0.464905 1.125700 -0.612426 21 8 0 0.552384 1.747019 0.092739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7649514 1.6935449 1.4189192 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 426.8636024554 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 426.8491954484 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008541 -0.002830 -0.002587 Ang= -1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -386.776026212 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 -0.000007356 0.000480475 0.000211439 2 1 -0.000641243 0.000032883 0.000193304 3 1 0.000459094 -0.000343108 0.000169985 4 1 0.000228590 0.000455998 0.000048889 5 6 0.000303317 -0.000448807 -0.000146201 6 6 0.000315848 0.000333893 -0.000031224 7 1 0.000100912 0.000129948 -0.000193270 8 1 -0.000029735 -0.000259383 -0.000131366 9 6 -0.000603848 0.000601582 0.000008837 10 1 0.000249982 -0.000145281 0.000310078 11 1 -0.000196150 0.000160633 0.000097337 12 6 -0.001493427 0.001630973 0.000360410 13 1 -0.000146167 0.000612313 -0.000040642 14 1 -0.000709825 0.000769710 -0.000234119 15 1 0.000581833 -0.002070427 -0.000171177 16 6 0.000063964 -0.000053728 -0.000143589 17 1 -0.000091422 0.000199093 -0.000217556 18 1 0.000031021 -0.000265393 -0.000065501 19 1 -0.000216372 0.000044275 0.000254567 20 8 0.001304412 0.000243968 0.000186611 21 8 0.000496571 -0.002109617 -0.000466812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109617 RMS 0.000580764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012928658 RMS 0.002389626 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.24638 0.00148 0.00272 0.00362 0.00449 Eigenvalues --- 0.01095 0.02747 0.03345 0.03629 0.03769 Eigenvalues --- 0.03914 0.04289 0.04377 0.04470 0.04482 Eigenvalues --- 0.04578 0.05074 0.07092 0.07445 0.07857 Eigenvalues --- 0.08112 0.09404 0.10682 0.11800 0.11980 Eigenvalues --- 0.12350 0.12743 0.13360 0.14193 0.14623 Eigenvalues --- 0.15021 0.15578 0.18335 0.20284 0.20961 Eigenvalues --- 0.23086 0.24000 0.25232 0.26990 0.27386 Eigenvalues --- 0.29901 0.31131 0.31421 0.32071 0.32632 Eigenvalues --- 0.32934 0.33077 0.33111 0.33181 0.33360 Eigenvalues --- 0.33724 0.33791 0.34229 0.34250 0.56787 Eigenvalues --- 0.67457 1.34006 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91141 0.15916 0.13017 -0.10132 0.08929 A11 A21 D33 D42 D29 1 0.08734 0.08557 -0.07517 -0.07448 -0.07073 RFO step: Lambda0=2.688710498D-04 Lambda=-1.05917754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05432013 RMS(Int)= 0.00275908 Iteration 2 RMS(Cart)= 0.00287726 RMS(Int)= 0.00004318 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00004275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 0.00017 0.00000 0.00067 0.00067 2.06049 R2 2.05302 0.00029 0.00000 0.00051 0.00051 2.05353 R3 2.05842 0.00009 0.00000 0.00022 0.00022 2.05864 R4 2.87509 0.00068 0.00000 0.00160 0.00160 2.87669 R5 2.90615 -0.00448 0.00000 -0.00049 -0.00049 2.90566 R6 2.87734 0.00028 0.00000 0.00047 0.00047 2.87781 R7 2.73619 -0.00248 0.00000 -0.00156 -0.00156 2.73463 R8 2.06521 0.00019 0.00000 0.00080 0.00080 2.06601 R9 2.06348 0.00019 0.00000 0.00060 0.00060 2.06408 R10 2.89610 -0.00206 0.00000 -0.00006 -0.00006 2.89604 R11 2.06941 0.00021 0.00000 0.00093 0.00093 2.07034 R12 2.06223 0.00013 0.00000 0.00044 0.00044 2.06267 R13 2.83981 0.00095 0.00000 -0.00129 -0.00129 2.83852 R14 2.05218 0.00003 0.00000 -0.00036 -0.00036 2.05183 R15 2.05534 0.00009 0.00000 -0.00003 -0.00003 2.05531 R16 2.20372 0.00163 0.00000 -0.02340 -0.02340 2.18032 R17 2.05880 0.00016 0.00000 0.00057 0.00057 2.05938 R18 2.05875 0.00018 0.00000 0.00051 0.00051 2.05926 R19 2.05743 0.00019 0.00000 0.00061 0.00061 2.05804 R20 2.61723 -0.00145 0.00000 0.00006 0.00006 2.61729 A1 1.89672 -0.00008 0.00000 0.00020 0.00019 1.89691 A2 1.89529 -0.00019 0.00000 -0.00022 -0.00023 1.89506 A3 1.91332 0.00042 0.00000 0.00061 0.00060 1.91392 A4 1.88783 0.00003 0.00000 -0.00184 -0.00183 1.88600 A5 1.94388 -0.00018 0.00000 0.00596 0.00596 1.94984 A6 1.92583 0.00000 0.00000 -0.00480 -0.00480 1.92103 A7 1.96536 0.00074 0.00000 0.00404 0.00403 1.96939 A8 1.93225 -0.00191 0.00000 -0.00048 -0.00050 1.93175 A9 1.94030 0.00166 0.00000 -0.00454 -0.00453 1.93576 A10 1.90203 0.00306 0.00000 0.00424 0.00424 1.90627 A11 1.93091 -0.00536 0.00000 -0.00366 -0.00366 1.92726 A12 1.78452 0.00189 0.00000 0.00013 0.00013 1.78466 A13 1.88024 0.00292 0.00000 -0.00177 -0.00179 1.87845 A14 1.86331 0.00508 0.00000 0.00574 0.00574 1.86905 A15 2.05753 -0.01293 0.00000 -0.00365 -0.00366 2.05387 A16 1.86094 -0.00182 0.00000 -0.00003 -0.00002 1.86092 A17 1.90016 0.00354 0.00000 -0.00280 -0.00282 1.89734 A18 1.89240 0.00399 0.00000 0.00293 0.00294 1.89533 A19 1.88286 0.00177 0.00000 0.00286 0.00286 1.88571 A20 1.92643 0.00152 0.00000 0.00156 0.00156 1.92799 A21 1.98175 -0.00566 0.00000 -0.00238 -0.00238 1.97937 A22 1.85127 -0.00077 0.00000 -0.00278 -0.00278 1.84849 A23 1.89961 0.00281 0.00000 0.00300 0.00300 1.90261 A24 1.91683 0.00071 0.00000 -0.00217 -0.00217 1.91466 A25 2.02825 0.00071 0.00000 0.00963 0.00942 2.03767 A26 2.01695 0.00041 0.00000 0.00783 0.00762 2.02457 A27 1.97885 -0.00021 0.00000 0.00857 0.00829 1.98714 A28 1.93596 0.00015 0.00000 -0.00254 -0.00254 1.93342 A29 1.91821 -0.00001 0.00000 0.00145 0.00144 1.91965 A30 1.92241 -0.00006 0.00000 0.00162 0.00162 1.92403 A31 1.89495 -0.00004 0.00000 -0.00040 -0.00040 1.89454 A32 1.89524 -0.00003 0.00000 -0.00041 -0.00041 1.89484 A33 1.89632 -0.00001 0.00000 0.00029 0.00028 1.89660 A34 1.96198 -0.00802 0.00000 -0.00691 -0.00691 1.95506 A35 1.83359 -0.00236 0.00000 -0.01232 -0.01232 1.82127 D1 -0.84838 -0.00313 0.00000 -0.12873 -0.12874 -0.97712 D2 1.28579 -0.00004 0.00000 -0.12072 -0.12072 1.16507 D3 -3.02642 0.00211 0.00000 -0.12344 -0.12344 3.13332 D4 1.25135 -0.00308 0.00000 -0.12425 -0.12425 1.12710 D5 -2.89767 0.00002 0.00000 -0.11624 -0.11623 -3.01390 D6 -0.92669 0.00216 0.00000 -0.11896 -0.11895 -1.04564 D7 -2.93495 -0.00316 0.00000 -0.12586 -0.12587 -3.06081 D8 -0.80078 -0.00007 0.00000 -0.11785 -0.11785 -0.91863 D9 1.17020 0.00208 0.00000 -0.12057 -0.12057 1.04963 D10 3.08953 0.00166 0.00000 -0.01768 -0.01768 3.07185 D11 1.09632 -0.00009 0.00000 -0.01960 -0.01960 1.07673 D12 -1.03644 -0.00059 0.00000 -0.02565 -0.02564 -1.06208 D13 0.93842 0.00139 0.00000 -0.02290 -0.02291 0.91551 D14 -1.05479 -0.00036 0.00000 -0.02482 -0.02483 -1.07962 D15 3.09563 -0.00087 0.00000 -0.03087 -0.03087 3.06476 D16 -1.01049 0.00027 0.00000 -0.02345 -0.02346 -1.03394 D17 -3.00370 -0.00148 0.00000 -0.02537 -0.02537 -3.02907 D18 1.14672 -0.00199 0.00000 -0.03142 -0.03142 1.11531 D19 -3.10655 -0.00005 0.00000 -0.06621 -0.06621 3.11042 D20 -1.01091 -0.00002 0.00000 -0.06740 -0.06740 -1.07830 D21 1.07787 -0.00007 0.00000 -0.06512 -0.06512 1.01275 D22 -0.93581 0.00172 0.00000 -0.05848 -0.05848 -0.99429 D23 1.15984 0.00175 0.00000 -0.05967 -0.05967 1.10017 D24 -3.03457 0.00170 0.00000 -0.05739 -0.05739 -3.09197 D25 1.10844 -0.00215 0.00000 -0.06080 -0.06080 1.04764 D26 -3.07910 -0.00212 0.00000 -0.06198 -0.06198 -3.14108 D27 -0.99033 -0.00217 0.00000 -0.05971 -0.05970 -1.05003 D28 0.87049 0.00250 0.00000 -0.00991 -0.00990 0.86059 D29 -1.32679 0.00432 0.00000 -0.00906 -0.00907 -1.33586 D30 2.93298 0.00208 0.00000 -0.01246 -0.01246 2.92052 D31 2.98522 0.00200 0.00000 0.00329 0.00328 2.98851 D32 0.96983 0.00111 0.00000 0.00415 0.00415 0.97398 D33 -1.19116 0.00319 0.00000 0.00755 0.00755 -1.18361 D34 -1.15078 -0.00073 0.00000 -0.00425 -0.00425 -1.15502 D35 3.11702 -0.00162 0.00000 -0.00339 -0.00338 3.11363 D36 0.95602 0.00046 0.00000 0.00002 0.00002 0.95604 D37 0.86735 0.00115 0.00000 -0.00420 -0.00420 0.86315 D38 -1.14804 0.00026 0.00000 -0.00334 -0.00334 -1.15138 D39 2.97415 0.00233 0.00000 0.00007 0.00007 2.97422 D40 2.90144 -0.00104 0.00000 0.03130 0.03125 2.93269 D41 -0.99880 -0.00003 0.00000 0.06667 0.06672 -0.93208 D42 -1.28440 -0.00050 0.00000 0.03548 0.03543 -1.24897 D43 1.09854 0.00051 0.00000 0.07086 0.07091 1.16945 D44 0.73523 0.00055 0.00000 0.03265 0.03259 0.76783 D45 3.11817 0.00156 0.00000 0.06802 0.06807 -3.09694 D46 1.28734 -0.00194 0.00000 0.03517 0.03517 1.32251 Item Value Threshold Converged? Maximum Force 0.012929 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.276959 0.001800 NO RMS Displacement 0.054259 0.001200 NO Predicted change in Energy=-4.972993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168061 0.090090 1.459411 2 1 0 -1.497935 -0.845719 1.911447 3 1 0 -0.294181 0.447550 1.997402 4 1 0 -1.960450 0.828919 1.573468 5 6 0 -0.869117 -0.131572 -0.016674 6 6 0 0.162333 -1.246545 -0.255800 7 1 0 0.258657 -1.382265 -1.336343 8 1 0 -0.266683 -2.170547 0.138162 9 6 0 1.560937 -1.062871 0.343187 10 1 0 2.110163 -2.002411 0.217085 11 1 0 1.496098 -0.896378 1.419980 12 6 0 2.342098 0.050024 -0.295167 13 1 0 3.251343 0.361258 0.210131 14 1 0 2.432913 0.008551 -1.378196 15 1 0 1.507883 1.111426 -0.145186 16 6 0 -2.145481 -0.457014 -0.780952 17 1 0 -1.938051 -0.585049 -1.843114 18 1 0 -2.583128 -1.379239 -0.399579 19 1 0 -2.870294 0.347328 -0.663684 20 8 0 -0.438852 1.098010 -0.646837 21 8 0 0.559409 1.730102 0.075791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090363 0.000000 3 H 1.086681 1.768885 0.000000 4 H 1.089384 1.769904 1.761140 0.000000 5 C 1.522277 2.150132 2.173116 2.154553 0.000000 6 C 2.549214 2.759368 2.855746 3.487116 1.537607 7 H 3.466929 3.731172 3.842878 4.275602 2.139541 8 H 2.769235 2.532922 3.211224 3.731722 2.131741 9 C 3.165865 3.444313 2.908481 4.182419 2.627162 10 H 4.082730 4.150563 3.866874 5.140632 3.525733 11 H 2.841200 3.034525 2.311852 3.866255 2.871088 12 C 3.924457 4.518557 3.516230 4.755039 3.228381 13 H 4.600582 5.187187 3.971464 5.407418 4.156021 14 H 4.585376 5.196450 4.361700 5.356021 3.574462 15 H 3.283067 4.134621 2.877299 3.881097 2.685459 16 C 2.504775 2.796323 3.459017 2.689080 1.522872 17 H 3.457654 3.789245 4.303270 3.697680 2.164289 18 H 2.759925 2.608281 3.784435 3.025988 2.154326 19 H 2.733369 3.152464 3.705102 2.462640 2.157006 20 O 2.446207 3.382981 2.726909 2.705074 1.447103 21 O 2.754668 3.773215 2.462955 3.066734 2.348418 6 7 8 9 10 6 C 0.000000 7 H 1.093285 0.000000 8 H 1.092264 1.752580 0.000000 9 C 1.532519 2.149132 2.146899 0.000000 10 H 2.142194 2.495154 2.384092 1.095576 0.000000 11 H 2.170204 3.060174 2.524671 1.091515 1.745664 12 C 2.536537 2.734269 3.453180 1.502080 2.128071 13 H 3.513417 3.793102 4.334941 2.214343 2.624742 14 H 2.826759 2.581377 3.786241 2.207135 2.587094 15 H 2.717125 3.032806 3.741753 2.229100 3.192172 16 C 2.495025 2.635229 2.703859 3.920241 4.636253 17 H 2.714546 2.391213 3.038541 4.153450 4.758295 18 H 2.752424 2.992203 2.506243 4.221974 4.774474 19 H 3.450164 3.637898 3.709642 4.757968 5.576915 20 O 2.451790 2.667152 3.365907 3.106237 4.105661 21 O 3.021267 3.430948 3.987654 2.979137 4.044312 11 12 13 14 15 11 H 0.000000 12 C 2.133804 0.000000 13 H 2.475129 1.085780 0.000000 14 H 3.086471 1.087621 1.821267 0.000000 15 H 2.545811 1.358301 1.930972 1.895343 0.000000 16 C 4.277644 4.542185 5.547749 4.640597 4.026322 17 H 4.747430 4.595556 5.660488 4.435519 4.199458 18 H 4.492665 5.129478 6.118997 5.295688 4.796300 19 H 4.995382 5.233854 6.183703 5.361837 4.474496 20 O 3.463141 2.992596 3.859370 3.157347 2.010376 21 O 3.095582 2.477550 3.022961 2.930501 1.153774 16 17 18 19 20 16 C 0.000000 17 H 1.089775 0.000000 18 H 1.089715 1.769366 0.000000 19 H 1.089069 1.769027 1.770099 0.000000 20 O 2.312719 2.551737 3.285699 2.544743 0.000000 21 O 3.582445 3.908891 4.446292 3.771174 1.385012 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157479 0.074396 1.469819 2 1 0 -1.485734 -0.866603 1.912155 3 1 0 -0.279850 0.424070 2.006822 4 1 0 -1.948221 0.812674 1.597997 5 6 0 -0.867923 -0.129143 -0.010741 6 6 0 0.160632 -1.242253 -0.270155 7 1 0 0.250120 -1.364564 -1.352885 8 1 0 -0.267106 -2.170603 0.114873 9 6 0 1.563133 -1.067732 0.322423 10 1 0 2.110391 -2.006268 0.181195 11 1 0 1.505145 -0.914641 1.401592 12 6 0 2.341740 0.052137 -0.306790 13 1 0 3.254473 0.355956 0.196727 14 1 0 2.425821 0.024103 -1.390794 15 1 0 1.509798 1.112563 -0.138402 16 6 0 -2.149384 -0.443497 -0.771121 17 1 0 -1.948669 -0.558484 -1.836062 18 1 0 -2.585828 -1.369903 -0.398605 19 1 0 -2.872449 0.360169 -0.639331 20 8 0 -0.440009 1.107715 -0.628136 21 8 0 0.563483 1.729545 0.096149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7804765 1.6966989 1.4280857 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5207854790 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5063754135 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006623 0.002238 0.002546 Ang= 0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -386.776502602 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.000006074 -0.000046828 -0.000078985 2 1 -0.000218427 0.000031083 -0.000114039 3 1 0.000038838 -0.000178298 -0.000004081 4 1 0.000176751 0.000183265 -0.000008560 5 6 0.000001535 0.000162781 0.000102912 6 6 0.000048629 -0.000018121 -0.000036392 7 1 -0.000043092 -0.000028986 0.000028915 8 1 0.000031926 0.000029367 0.000042323 9 6 0.000077756 -0.000056089 -0.000066798 10 1 0.000024536 0.000034995 0.000030763 11 1 -0.000041387 0.000013508 -0.000039612 12 6 0.000162032 -0.000118405 0.000175643 13 1 0.000058393 -0.000128332 -0.000053286 14 1 -0.000044477 -0.000026269 0.000002774 15 1 -0.000146973 0.000286616 0.000037788 16 6 0.000025274 -0.000166774 0.000092703 17 1 -0.000002832 0.000115912 0.000005270 18 1 0.000067606 -0.000052055 -0.000094793 19 1 -0.000022716 -0.000071638 0.000074866 20 8 -0.000231776 -0.000046694 0.000028571 21 8 0.000032330 0.000080961 -0.000125980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286616 RMS 0.000097304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037099 RMS 0.000224082 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.24540 0.00125 0.00271 0.00383 0.00452 Eigenvalues --- 0.01112 0.02753 0.03346 0.03641 0.03769 Eigenvalues --- 0.03912 0.04291 0.04377 0.04470 0.04482 Eigenvalues --- 0.04578 0.05075 0.07095 0.07445 0.07857 Eigenvalues --- 0.08113 0.09404 0.10682 0.11806 0.11982 Eigenvalues --- 0.12350 0.12743 0.13361 0.14193 0.14624 Eigenvalues --- 0.15021 0.15578 0.18333 0.20281 0.20961 Eigenvalues --- 0.23086 0.24007 0.25232 0.26998 0.27387 Eigenvalues --- 0.29909 0.31123 0.31410 0.32071 0.32631 Eigenvalues --- 0.32934 0.33075 0.33110 0.33180 0.33359 Eigenvalues --- 0.33724 0.33785 0.34226 0.34247 0.56787 Eigenvalues --- 0.67460 1.34292 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91188 0.15747 0.12939 -0.09917 0.09207 A11 A21 D33 D43 D42 1 0.08704 0.08491 -0.07467 0.07379 -0.07260 RFO step: Lambda0=2.794077310D-06 Lambda=-1.74187719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03716608 RMS(Int)= 0.00149568 Iteration 2 RMS(Cart)= 0.00154809 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 -0.00001 0.00000 -0.00013 -0.00013 2.06036 R2 2.05353 -0.00003 0.00000 -0.00019 -0.00019 2.05334 R3 2.05864 -0.00001 0.00000 -0.00015 -0.00015 2.05849 R4 2.87669 -0.00020 0.00000 -0.00223 -0.00223 2.87446 R5 2.90566 0.00039 0.00000 0.00090 0.00090 2.90656 R6 2.87781 -0.00006 0.00000 0.00003 0.00003 2.87784 R7 2.73463 0.00020 0.00000 -0.00170 -0.00170 2.73293 R8 2.06601 -0.00003 0.00000 -0.00024 -0.00024 2.06577 R9 2.06408 -0.00002 0.00000 -0.00008 -0.00008 2.06400 R10 2.89604 0.00020 0.00000 0.00018 0.00018 2.89623 R11 2.07034 -0.00002 0.00000 -0.00020 -0.00020 2.07014 R12 2.06267 -0.00003 0.00000 -0.00035 -0.00035 2.06232 R13 2.83852 -0.00017 0.00000 -0.00036 -0.00036 2.83816 R14 2.05183 -0.00001 0.00000 -0.00004 -0.00004 2.05178 R15 2.05531 -0.00001 0.00000 0.00028 0.00028 2.05558 R16 2.18032 -0.00028 0.00000 0.00585 0.00585 2.18617 R17 2.05938 -0.00002 0.00000 -0.00008 -0.00008 2.05930 R18 2.05926 -0.00002 0.00000 -0.00041 -0.00041 2.05886 R19 2.05804 -0.00003 0.00000 -0.00014 -0.00014 2.05790 R20 2.61729 0.00004 0.00000 -0.00081 -0.00081 2.61648 A1 1.89691 0.00007 0.00000 0.00115 0.00115 1.89806 A2 1.89506 0.00004 0.00000 0.00125 0.00125 1.89631 A3 1.91392 -0.00008 0.00000 -0.00303 -0.00303 1.91089 A4 1.88600 0.00000 0.00000 -0.00169 -0.00168 1.88431 A5 1.94984 -0.00002 0.00000 0.00532 0.00532 1.95516 A6 1.92103 -0.00001 0.00000 -0.00301 -0.00301 1.91802 A7 1.96939 -0.00010 0.00000 0.00059 0.00058 1.96997 A8 1.93175 0.00018 0.00000 -0.00069 -0.00069 1.93106 A9 1.93576 -0.00011 0.00000 0.00075 0.00075 1.93651 A10 1.90627 -0.00026 0.00000 -0.00190 -0.00190 1.90437 A11 1.92726 0.00049 0.00000 0.00146 0.00146 1.92872 A12 1.78466 -0.00021 0.00000 -0.00034 -0.00034 1.78432 A13 1.87845 -0.00026 0.00000 -0.00002 -0.00002 1.87843 A14 1.86905 -0.00038 0.00000 -0.00081 -0.00081 1.86825 A15 2.05387 0.00104 0.00000 0.00138 0.00138 2.05525 A16 1.86092 0.00015 0.00000 0.00026 0.00027 1.86118 A17 1.89734 -0.00022 0.00000 0.00172 0.00172 1.89906 A18 1.89533 -0.00039 0.00000 -0.00264 -0.00263 1.89270 A19 1.88571 -0.00015 0.00000 -0.00032 -0.00032 1.88540 A20 1.92799 -0.00016 0.00000 -0.00108 -0.00108 1.92691 A21 1.97937 0.00055 0.00000 0.00316 0.00316 1.98253 A22 1.84849 0.00007 0.00000 -0.00078 -0.00078 1.84771 A23 1.90261 -0.00025 0.00000 -0.00086 -0.00086 1.90175 A24 1.91466 -0.00010 0.00000 -0.00040 -0.00040 1.91426 A25 2.03767 -0.00006 0.00000 -0.00270 -0.00273 2.03495 A26 2.02457 -0.00006 0.00000 -0.00347 -0.00350 2.02107 A27 1.98714 0.00004 0.00000 -0.00239 -0.00242 1.98472 A28 1.93342 -0.00004 0.00000 -0.00399 -0.00399 1.92943 A29 1.91965 0.00002 0.00000 0.00148 0.00148 1.92113 A30 1.92403 0.00002 0.00000 0.00262 0.00262 1.92665 A31 1.89454 0.00000 0.00000 -0.00028 -0.00028 1.89426 A32 1.89484 0.00000 0.00000 -0.00068 -0.00068 1.89416 A33 1.89660 0.00000 0.00000 0.00086 0.00086 1.89746 A34 1.95506 0.00097 0.00000 -0.00012 -0.00012 1.95494 A35 1.82127 0.00026 0.00000 0.00092 0.00092 1.82219 D1 -0.97712 0.00010 0.00000 -0.09639 -0.09639 -1.07351 D2 1.16507 -0.00017 0.00000 -0.09896 -0.09896 1.06611 D3 3.13332 -0.00038 0.00000 -0.09934 -0.09934 3.03398 D4 1.12710 0.00012 0.00000 -0.09353 -0.09353 1.03357 D5 -3.01390 -0.00015 0.00000 -0.09610 -0.09610 -3.11000 D6 -1.04564 -0.00036 0.00000 -0.09648 -0.09648 -1.14212 D7 -3.06081 0.00010 0.00000 -0.09420 -0.09421 3.12816 D8 -0.91863 -0.00017 0.00000 -0.09677 -0.09678 -1.01541 D9 1.04963 -0.00038 0.00000 -0.09716 -0.09716 0.95247 D10 3.07185 -0.00015 0.00000 -0.01009 -0.01009 3.06177 D11 1.07673 -0.00001 0.00000 -0.00999 -0.00999 1.06673 D12 -1.06208 0.00009 0.00000 -0.00680 -0.00680 -1.06888 D13 0.91551 -0.00012 0.00000 -0.00820 -0.00820 0.90731 D14 -1.07962 0.00002 0.00000 -0.00811 -0.00811 -1.08773 D15 3.06476 0.00011 0.00000 -0.00491 -0.00491 3.05984 D16 -1.03394 0.00001 0.00000 -0.00754 -0.00754 -1.04148 D17 -3.02907 0.00015 0.00000 -0.00744 -0.00744 -3.03651 D18 1.11531 0.00024 0.00000 -0.00425 -0.00425 1.11106 D19 3.11042 -0.00007 0.00000 -0.05688 -0.05688 3.05354 D20 -1.07830 -0.00008 0.00000 -0.05882 -0.05883 -1.13713 D21 1.01275 -0.00006 0.00000 -0.05516 -0.05516 0.95759 D22 -0.99429 -0.00025 0.00000 -0.05795 -0.05795 -1.05224 D23 1.10017 -0.00026 0.00000 -0.05989 -0.05989 1.04028 D24 -3.09197 -0.00024 0.00000 -0.05623 -0.05623 3.13499 D25 1.04764 0.00009 0.00000 -0.05725 -0.05725 0.99039 D26 -3.14108 0.00009 0.00000 -0.05920 -0.05920 3.08290 D27 -1.05003 0.00010 0.00000 -0.05553 -0.05553 -1.10556 D28 0.86059 -0.00019 0.00000 -0.00629 -0.00629 0.85431 D29 -1.33586 -0.00034 0.00000 -0.00868 -0.00868 -1.34455 D30 2.92052 -0.00014 0.00000 -0.00694 -0.00694 2.91358 D31 2.98851 -0.00016 0.00000 0.01412 0.01412 3.00262 D32 0.97398 -0.00008 0.00000 0.01580 0.01580 0.98978 D33 -1.18361 -0.00023 0.00000 0.01483 0.01483 -1.16878 D34 -1.15502 0.00007 0.00000 0.01656 0.01656 -1.13846 D35 3.11363 0.00015 0.00000 0.01824 0.01825 3.13188 D36 0.95604 0.00000 0.00000 0.01727 0.01727 0.97332 D37 0.86315 -0.00009 0.00000 0.01638 0.01638 0.87953 D38 -1.15138 0.00000 0.00000 0.01806 0.01806 -1.13332 D39 2.97422 -0.00016 0.00000 0.01709 0.01709 2.99131 D40 2.93269 0.00014 0.00000 0.01040 0.01040 2.94309 D41 -0.93208 0.00005 0.00000 -0.00180 -0.00179 -0.93387 D42 -1.24897 0.00013 0.00000 0.01146 0.01145 -1.23752 D43 1.16945 0.00004 0.00000 -0.00074 -0.00073 1.16871 D44 0.76783 0.00002 0.00000 0.00983 0.00982 0.77765 D45 -3.09694 -0.00007 0.00000 -0.00237 -0.00236 -3.09930 D46 1.32251 0.00023 0.00000 0.00034 0.00034 1.32285 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.177295 0.001800 NO RMS Displacement 0.037154 0.001200 NO Predicted change in Energy=-9.591432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169061 0.096884 1.456518 2 1 0 -1.591755 -0.810976 1.887639 3 1 0 -0.278267 0.367636 2.016725 4 1 0 -1.892617 0.903846 1.565441 5 6 0 -0.868335 -0.133344 -0.016675 6 6 0 0.163664 -1.249957 -0.248739 7 1 0 0.253333 -1.398740 -1.328005 8 1 0 -0.262136 -2.169246 0.159368 9 6 0 1.565104 -1.060706 0.342078 10 1 0 2.118210 -1.996923 0.209310 11 1 0 1.505124 -0.899869 1.419824 12 6 0 2.339465 0.058014 -0.293921 13 1 0 3.254570 0.361128 0.205650 14 1 0 2.425144 0.018197 -1.377579 15 1 0 1.505262 1.119472 -0.141975 16 6 0 -2.143701 -0.466758 -0.779212 17 1 0 -1.941690 -0.543803 -1.847284 18 1 0 -2.548149 -1.417609 -0.433794 19 1 0 -2.892406 0.308591 -0.623697 20 8 0 -0.441118 1.092043 -0.654968 21 8 0 0.548961 1.735766 0.067829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090296 0.000000 3 H 1.086579 1.769475 0.000000 4 H 1.089305 1.770577 1.759917 0.000000 5 C 1.521098 2.146842 2.175748 2.151280 0.000000 6 C 2.549125 2.799699 2.818552 3.486891 1.538084 7 H 3.466073 3.753689 3.819673 4.275398 2.139849 8 H 2.764137 2.568989 3.144170 3.752253 2.131517 9 C 3.171380 3.523760 2.870997 4.160759 2.628751 10 H 4.092152 4.241120 3.821124 5.132279 3.527527 11 H 2.854142 3.133275 2.267894 3.849576 2.878263 12 C 3.921136 4.579175 3.505350 4.699275 3.225441 13 H 4.604672 5.262108 3.970009 5.351365 4.158399 14 H 4.577839 5.242581 4.353371 5.299887 3.566796 15 H 3.279157 4.175821 2.899348 3.808852 2.686860 16 C 2.503219 2.745036 3.463138 2.727452 1.522887 17 H 3.452904 3.760782 4.304447 3.707396 2.161411 18 H 2.787267 2.582972 3.787415 3.133021 2.155250 19 H 2.709618 3.041699 3.716051 2.479159 2.158852 20 O 2.445121 3.377913 2.772947 2.659414 1.446204 21 O 2.750634 3.792132 2.520770 2.982656 2.347220 6 7 8 9 10 6 C 0.000000 7 H 1.093157 0.000000 8 H 1.092222 1.752617 0.000000 9 C 1.532617 2.150392 2.145005 0.000000 10 H 2.141965 2.489764 2.387097 1.095470 0.000000 11 H 2.169373 3.060460 2.514612 1.091331 1.744920 12 C 2.539082 2.746526 3.454632 1.501887 2.127196 13 H 3.515077 3.802191 4.332684 2.212357 2.617582 14 H 2.827859 2.593632 3.790592 2.204749 2.583241 15 H 2.724973 3.052111 3.745687 2.234069 3.195469 16 C 2.493740 2.629741 2.705492 3.919860 4.634918 17 H 2.736150 2.412197 3.080523 4.166305 4.777439 18 H 2.723286 2.940795 2.478439 4.200977 4.745956 19 H 3.450975 3.647835 3.697457 4.762047 5.578133 20 O 2.452702 2.671935 3.366182 3.106985 4.103517 21 O 3.027080 3.443962 3.989408 2.987979 4.051608 11 12 13 14 15 11 H 0.000000 12 C 2.133210 0.000000 13 H 2.474852 1.085756 0.000000 14 H 3.084598 1.087769 1.819935 0.000000 15 H 2.552832 1.358557 1.938042 1.893596 0.000000 16 C 4.282204 4.539788 5.549476 4.633311 4.029533 17 H 4.762489 4.593845 5.659908 4.427833 4.189994 18 H 4.486979 5.107427 6.102815 5.261741 4.790834 19 H 4.997461 5.248239 6.202893 5.378569 4.497674 20 O 3.472799 2.988514 3.864325 3.144959 2.013035 21 O 3.112669 2.480247 3.037918 2.925630 1.156870 16 17 18 19 20 16 C 0.000000 17 H 1.089735 0.000000 18 H 1.089500 1.768978 0.000000 19 H 1.088995 1.768502 1.770408 0.000000 20 O 2.311728 2.519787 3.284335 2.573633 0.000000 21 O 3.580366 3.881680 4.448314 3.789200 1.384584 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157255 0.079498 1.468520 2 1 0 -1.579703 -0.833511 1.888874 3 1 0 -0.262279 0.339662 2.027076 4 1 0 -1.877952 0.886642 1.593812 5 6 0 -0.866294 -0.129796 -0.009748 6 6 0 0.161244 -1.245544 -0.264645 7 1 0 0.243816 -1.378655 -1.346521 8 1 0 -0.264482 -2.169635 0.132550 9 6 0 1.566825 -1.068648 0.320131 10 1 0 2.116581 -2.004240 0.170159 11 1 0 1.513965 -0.923539 1.400479 12 6 0 2.340228 0.057302 -0.304170 13 1 0 3.259224 0.350655 0.194082 14 1 0 2.419074 0.033221 -1.388810 15 1 0 1.509836 1.118568 -0.131426 16 6 0 -2.147256 -0.448639 -0.769129 17 1 0 -1.952083 -0.510476 -1.839459 18 1 0 -2.552106 -1.403421 -0.435214 19 1 0 -2.892897 0.326275 -0.597559 20 8 0 -0.439756 1.103743 -0.632607 21 8 0 0.556513 1.734185 0.093383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7765584 1.6986362 1.4273564 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.4960180740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.4816076215 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000004 -0.000245 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.776567816 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 -0.000046330 0.000209436 0.000128458 2 1 0.000056558 0.000009019 0.000130100 3 1 0.000025655 0.000008497 0.000066759 4 1 -0.000096057 -0.000064847 0.000020662 5 6 -0.000017797 -0.000351216 -0.000168891 6 6 0.000086916 0.000118201 0.000186004 7 1 0.000032204 0.000000859 -0.000058253 8 1 -0.000024987 -0.000047659 -0.000013967 9 6 -0.000159420 0.000139331 0.000005308 10 1 0.000003349 -0.000057384 0.000020598 11 1 0.000016830 0.000001543 0.000071610 12 6 -0.000175310 0.000185257 -0.000294995 13 1 -0.000062406 0.000189294 0.000065056 14 1 -0.000054766 0.000128589 -0.000027483 15 1 0.000306441 -0.000529127 -0.000071226 16 6 -0.000010967 0.000125038 -0.000155507 17 1 -0.000021146 -0.000033022 -0.000044215 18 1 -0.000026377 -0.000013935 0.000047741 19 1 -0.000034464 0.000048579 0.000008781 20 8 0.000308391 0.000059371 -0.000243481 21 8 -0.000106316 -0.000125823 0.000326941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529127 RMS 0.000144147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001901222 RMS 0.000410476 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.24669 0.00161 0.00272 0.00393 0.00441 Eigenvalues --- 0.01133 0.02784 0.03346 0.03706 0.03772 Eigenvalues --- 0.03926 0.04292 0.04378 0.04470 0.04483 Eigenvalues --- 0.04578 0.05079 0.07091 0.07445 0.07859 Eigenvalues --- 0.08116 0.09409 0.10686 0.11812 0.11983 Eigenvalues --- 0.12349 0.12744 0.13361 0.14194 0.14624 Eigenvalues --- 0.15021 0.15578 0.18339 0.20292 0.20966 Eigenvalues --- 0.23085 0.24022 0.25230 0.26995 0.27388 Eigenvalues --- 0.29911 0.31141 0.31428 0.32072 0.32631 Eigenvalues --- 0.32934 0.33077 0.33114 0.33180 0.33359 Eigenvalues --- 0.33726 0.33782 0.34226 0.34249 0.56838 Eigenvalues --- 0.67473 1.34749 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91115 0.15681 0.12990 -0.10309 0.09152 A11 A21 D42 D33 D43 1 0.08755 0.08549 -0.07640 -0.07520 0.07297 RFO step: Lambda0=9.356774168D-06 Lambda=-3.15927257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808841 RMS(Int)= 0.00003471 Iteration 2 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00002 0.00000 0.00012 0.00012 2.06048 R2 2.05334 0.00006 0.00000 0.00013 0.00013 2.05347 R3 2.05849 0.00002 0.00000 0.00005 0.00005 2.05853 R4 2.87446 0.00037 0.00000 0.00127 0.00127 2.87573 R5 2.90656 -0.00070 0.00000 -0.00041 -0.00041 2.90615 R6 2.87784 0.00012 0.00000 0.00007 0.00007 2.87791 R7 2.73293 -0.00036 0.00000 0.00066 0.00066 2.73359 R8 2.06577 0.00006 0.00000 0.00024 0.00024 2.06600 R9 2.06400 0.00004 0.00000 0.00012 0.00012 2.06412 R10 2.89623 -0.00039 0.00000 -0.00014 -0.00014 2.89608 R11 2.07014 0.00005 0.00000 0.00019 0.00019 2.07033 R12 2.06232 0.00007 0.00000 0.00026 0.00026 2.06258 R13 2.83816 0.00033 0.00000 0.00012 0.00012 2.83828 R14 2.05178 0.00003 0.00000 0.00002 0.00002 2.05180 R15 2.05558 0.00002 0.00000 -0.00015 -0.00015 2.05544 R16 2.18617 0.00055 0.00000 -0.00359 -0.00359 2.18258 R17 2.05930 0.00004 0.00000 0.00008 0.00008 2.05938 R18 2.05886 0.00004 0.00000 0.00020 0.00020 2.05906 R19 2.05790 0.00006 0.00000 0.00014 0.00014 2.05804 R20 2.61648 -0.00003 0.00000 0.00067 0.00067 2.61715 A1 1.89806 -0.00011 0.00000 -0.00087 -0.00087 1.89719 A2 1.89631 -0.00008 0.00000 -0.00061 -0.00061 1.89570 A3 1.91089 0.00014 0.00000 0.00104 0.00104 1.91194 A4 1.88431 0.00000 0.00000 0.00067 0.00067 1.88499 A5 1.95516 0.00003 0.00000 -0.00083 -0.00082 1.95433 A6 1.91802 0.00001 0.00000 0.00056 0.00056 1.91858 A7 1.96997 0.00022 0.00000 0.00002 0.00002 1.96999 A8 1.93106 -0.00033 0.00000 0.00022 0.00022 1.93127 A9 1.93651 0.00017 0.00000 -0.00098 -0.00098 1.93553 A10 1.90437 0.00047 0.00000 0.00132 0.00132 1.90569 A11 1.92872 -0.00091 0.00000 -0.00057 -0.00057 1.92815 A12 1.78432 0.00040 0.00000 0.00004 0.00004 1.78436 A13 1.87843 0.00049 0.00000 -0.00003 -0.00003 1.87840 A14 1.86825 0.00068 0.00000 0.00058 0.00058 1.86883 A15 2.05525 -0.00189 0.00000 -0.00004 -0.00004 2.05522 A16 1.86118 -0.00027 0.00000 -0.00029 -0.00028 1.86090 A17 1.89906 0.00038 0.00000 -0.00130 -0.00130 1.89775 A18 1.89270 0.00073 0.00000 0.00107 0.00107 1.89377 A19 1.88540 0.00030 0.00000 -0.00008 -0.00008 1.88531 A20 1.92691 0.00030 0.00000 0.00079 0.00079 1.92771 A21 1.98253 -0.00106 0.00000 -0.00086 -0.00086 1.98166 A22 1.84771 -0.00015 0.00000 -0.00013 -0.00013 1.84758 A23 1.90175 0.00046 0.00000 0.00067 0.00067 1.90242 A24 1.91426 0.00022 0.00000 -0.00032 -0.00032 1.91394 A25 2.03495 0.00011 0.00000 0.00159 0.00157 2.03652 A26 2.02107 0.00012 0.00000 0.00251 0.00250 2.02357 A27 1.98472 -0.00005 0.00000 0.00193 0.00192 1.98664 A28 1.92943 0.00006 0.00000 0.00094 0.00094 1.93037 A29 1.92113 -0.00003 0.00000 -0.00039 -0.00039 1.92074 A30 1.92665 -0.00002 0.00000 -0.00059 -0.00059 1.92606 A31 1.89426 -0.00001 0.00000 0.00007 0.00007 1.89433 A32 1.89416 -0.00001 0.00000 0.00025 0.00025 1.89440 A33 1.89746 0.00000 0.00000 -0.00028 -0.00028 1.89718 A34 1.95494 -0.00190 0.00000 -0.00133 -0.00133 1.95361 A35 1.82219 -0.00045 0.00000 -0.00286 -0.00286 1.81933 D1 -1.07351 -0.00043 0.00000 0.01434 0.01434 -1.05917 D2 1.06611 0.00009 0.00000 0.01623 0.01623 1.08234 D3 3.03398 0.00048 0.00000 0.01585 0.01585 3.04983 D4 1.03357 -0.00045 0.00000 0.01341 0.01341 1.04699 D5 -3.11000 0.00006 0.00000 0.01530 0.01530 -3.09470 D6 -1.14212 0.00046 0.00000 0.01492 0.01492 -1.12720 D7 3.12816 -0.00042 0.00000 0.01410 0.01410 -3.14092 D8 -1.01541 0.00009 0.00000 0.01599 0.01599 -0.99941 D9 0.95247 0.00048 0.00000 0.01561 0.01561 0.96808 D10 3.06177 0.00023 0.00000 -0.00437 -0.00437 3.05740 D11 1.06673 -0.00003 0.00000 -0.00430 -0.00430 1.06243 D12 -1.06888 -0.00023 0.00000 -0.00617 -0.00617 -1.07505 D13 0.90731 0.00017 0.00000 -0.00563 -0.00563 0.90168 D14 -1.08773 -0.00009 0.00000 -0.00556 -0.00556 -1.09329 D15 3.05984 -0.00030 0.00000 -0.00743 -0.00743 3.05241 D16 -1.04148 -0.00009 0.00000 -0.00609 -0.00609 -1.04757 D17 -3.03651 -0.00035 0.00000 -0.00603 -0.00603 -3.04254 D18 1.11106 -0.00055 0.00000 -0.00790 -0.00790 1.10317 D19 3.05354 -0.00002 0.00000 0.00753 0.00753 3.06107 D20 -1.13713 -0.00001 0.00000 0.00797 0.00797 -1.12916 D21 0.95759 -0.00004 0.00000 0.00700 0.00700 0.96459 D22 -1.05224 0.00035 0.00000 0.00863 0.00863 -1.04361 D23 1.04028 0.00037 0.00000 0.00906 0.00906 1.04934 D24 3.13499 0.00034 0.00000 0.00809 0.00809 -3.14010 D25 0.99039 -0.00029 0.00000 0.00855 0.00855 0.99894 D26 3.08290 -0.00027 0.00000 0.00899 0.00899 3.09189 D27 -1.10556 -0.00030 0.00000 0.00802 0.00802 -1.09755 D28 0.85431 0.00029 0.00000 0.00128 0.00128 0.85558 D29 -1.34455 0.00057 0.00000 0.00240 0.00240 -1.34214 D30 2.91358 0.00020 0.00000 0.00111 0.00111 2.91469 D31 3.00262 0.00031 0.00000 -0.00287 -0.00287 2.99975 D32 0.98978 0.00015 0.00000 -0.00309 -0.00309 0.98668 D33 -1.16878 0.00042 0.00000 -0.00264 -0.00264 -1.17143 D34 -1.13846 -0.00013 0.00000 -0.00404 -0.00404 -1.14251 D35 3.13188 -0.00028 0.00000 -0.00427 -0.00427 3.12761 D36 0.97332 -0.00001 0.00000 -0.00381 -0.00381 0.96950 D37 0.87953 0.00015 0.00000 -0.00450 -0.00450 0.87502 D38 -1.13332 -0.00001 0.00000 -0.00473 -0.00473 -1.13804 D39 2.99131 0.00026 0.00000 -0.00427 -0.00427 2.98703 D40 2.94309 -0.00020 0.00000 0.00332 0.00332 2.94641 D41 -0.93387 0.00001 0.00000 0.01184 0.01184 -0.92203 D42 -1.23752 -0.00019 0.00000 0.00312 0.00312 -1.23440 D43 1.16871 0.00002 0.00000 0.01164 0.01164 1.18035 D44 0.77765 0.00001 0.00000 0.00316 0.00316 0.78081 D45 -3.09930 0.00022 0.00000 0.01168 0.01168 -3.08762 D46 1.32285 -0.00040 0.00000 0.00897 0.00897 1.33182 Item Value Threshold Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.027939 0.001800 NO RMS Displacement 0.008085 0.001200 NO Predicted change in Energy=-1.117601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173192 0.094443 1.458079 2 1 0 -1.584157 -0.817848 1.891343 3 1 0 -0.285843 0.377062 2.018032 4 1 0 -1.907402 0.891927 1.565752 5 6 0 -0.868060 -0.134174 -0.015151 6 6 0 0.163938 -1.250838 -0.245548 7 1 0 0.253395 -1.401381 -1.324714 8 1 0 -0.261153 -2.169908 0.163960 9 6 0 1.566102 -1.059241 0.342589 10 1 0 2.118445 -1.996651 0.214291 11 1 0 1.508293 -0.892127 1.419640 12 6 0 2.339351 0.055966 -0.301039 13 1 0 3.257225 0.360940 0.192298 14 1 0 2.414873 0.018571 -1.385461 15 1 0 1.507409 1.117096 -0.139448 16 6 0 -2.141557 -0.463414 -0.782683 17 1 0 -1.935560 -0.546857 -1.849556 18 1 0 -2.553491 -1.410096 -0.434339 19 1 0 -2.886151 0.317271 -0.633767 20 8 0 -0.436455 1.092356 -0.649073 21 8 0 0.553590 1.730553 0.079328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090361 0.000000 3 H 1.086649 1.769033 0.000000 4 H 1.089329 1.770262 1.760425 0.000000 5 C 1.521768 2.148238 2.175815 2.152294 0.000000 6 C 2.549519 2.794570 2.824209 3.487506 1.537869 7 H 3.466494 3.749684 3.824603 4.275874 2.139727 8 H 2.762942 2.561690 3.150436 3.748331 2.131814 9 C 3.174750 3.518670 2.880934 4.167543 2.628473 10 H 4.093233 4.232179 3.829961 5.135929 3.527134 11 H 2.857475 3.129101 2.277683 3.856316 2.877529 12 C 3.928605 4.578647 3.517505 4.713667 3.225736 13 H 4.615389 5.264530 3.985837 5.370446 4.160066 14 H 4.578830 5.237297 4.359604 5.306078 3.560720 15 H 3.283829 4.174434 2.901400 3.823525 2.687746 16 C 2.503987 2.754403 3.463246 2.721566 1.522924 17 H 3.454407 3.767128 4.305047 3.706106 2.162154 18 H 2.783903 2.588275 3.788177 3.117227 2.155081 19 H 2.712878 3.059390 3.714460 2.475089 2.158514 20 O 2.445139 3.379322 2.765462 2.666328 1.446553 21 O 2.749470 3.787837 2.509016 2.994868 2.346747 6 7 8 9 10 6 C 0.000000 7 H 1.093281 0.000000 8 H 1.092286 1.752582 0.000000 9 C 1.532541 2.149456 2.145775 0.000000 10 H 2.141912 2.490239 2.386427 1.095573 0.000000 11 H 2.169981 3.060324 2.518014 1.091470 1.745029 12 C 2.538354 2.742806 3.454470 1.501952 2.127817 13 H 3.515390 3.798697 4.334164 2.213458 2.618309 14 H 2.824449 2.586879 3.788306 2.206411 2.590018 15 H 2.724570 3.052889 3.744898 2.229853 3.192791 16 C 2.494766 2.628569 2.710014 3.920202 4.635988 17 H 2.734287 2.407737 3.080939 4.162893 4.774549 18 H 2.728630 2.944733 2.487989 4.206871 4.753078 19 H 3.451481 3.645260 3.703113 4.761367 5.578478 20 O 2.452318 2.674156 3.366619 3.102096 4.100594 21 O 3.024247 3.445354 3.985545 2.979503 4.044630 11 12 13 14 15 11 H 0.000000 12 C 2.133137 0.000000 13 H 2.476955 1.085764 0.000000 14 H 3.085424 1.087691 1.821015 0.000000 15 H 2.543173 1.358026 1.934860 1.892827 0.000000 16 C 4.284323 4.536548 5.547701 4.621331 4.028239 17 H 4.760985 4.586520 5.653166 4.411503 4.188943 18 H 4.494844 5.109502 6.106854 5.256459 4.792136 19 H 4.999027 5.242601 6.198819 5.362380 4.493044 20 O 3.464071 2.983342 3.858257 3.134541 2.009710 21 O 3.096182 2.477471 3.032860 2.922475 1.154973 16 17 18 19 20 16 C 0.000000 17 H 1.089778 0.000000 18 H 1.089606 1.769141 0.000000 19 H 1.089066 1.768752 1.770376 0.000000 20 O 2.312065 2.524975 3.284847 2.569436 0.000000 21 O 3.580555 3.886266 4.447638 3.786515 1.384938 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164366 0.084619 1.466524 2 1 0 -1.575804 -0.830874 1.892526 3 1 0 -0.273537 0.359097 2.024999 4 1 0 -1.895801 0.882999 1.585816 5 6 0 -0.866983 -0.129908 -0.010405 6 6 0 0.160745 -1.247032 -0.257085 7 1 0 0.244577 -1.386884 -1.338140 8 1 0 -0.264952 -2.169023 0.145162 9 6 0 1.566262 -1.065280 0.326155 10 1 0 2.115339 -2.002867 0.185706 11 1 0 1.514116 -0.908924 1.405108 12 6 0 2.339536 0.054246 -0.309902 13 1 0 3.260631 0.351668 0.182040 14 1 0 2.409725 0.027628 -1.394999 15 1 0 1.511372 1.115981 -0.133554 16 6 0 -2.145085 -0.447834 -0.775045 17 1 0 -1.944469 -0.521037 -1.843694 18 1 0 -2.557999 -1.396853 -0.434302 19 1 0 -2.886753 0.333359 -0.614633 20 8 0 -0.434987 1.101781 -0.633974 21 8 0 0.560349 1.729827 0.096037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7799863 1.6976328 1.4287255 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5578853395 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5434785548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 0.000761 0.000386 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.776578959 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000004339 -0.000001623 -0.000006973 2 1 0.000002158 0.000000563 0.000000222 3 1 -0.000011260 -0.000009081 0.000011813 4 1 -0.000001728 -0.000001936 -0.000000870 5 6 0.000001329 0.000004585 -0.000003361 6 6 -0.000004889 -0.000000454 0.000004766 7 1 -0.000007095 -0.000008138 0.000001741 8 1 0.000004916 0.000001140 0.000009316 9 6 0.000014788 -0.000004925 -0.000017985 10 1 -0.000003614 -0.000001123 0.000001566 11 1 0.000000703 0.000005221 0.000002040 12 6 0.000027390 -0.000026014 0.000010045 13 1 0.000000970 -0.000005009 0.000005101 14 1 -0.000005971 0.000005182 0.000001996 15 1 0.000000605 0.000019090 -0.000009403 16 6 0.000004548 0.000000217 -0.000008145 17 1 0.000000604 0.000001091 -0.000000610 18 1 0.000002525 -0.000001795 -0.000001067 19 1 -0.000000446 -0.000002666 0.000000834 20 8 -0.000022153 0.000000785 -0.000000130 21 8 0.000000956 0.000024891 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027390 RMS 0.000008618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127024 RMS 0.000025087 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.24269 0.00168 0.00219 0.00347 0.00384 Eigenvalues --- 0.01091 0.02777 0.03340 0.03703 0.03768 Eigenvalues --- 0.03910 0.04293 0.04378 0.04470 0.04483 Eigenvalues --- 0.04578 0.05081 0.07096 0.07446 0.07858 Eigenvalues --- 0.08114 0.09406 0.10685 0.11811 0.11983 Eigenvalues --- 0.12349 0.12744 0.13361 0.14194 0.14625 Eigenvalues --- 0.15020 0.15578 0.18325 0.20281 0.20965 Eigenvalues --- 0.23084 0.24052 0.25226 0.27010 0.27390 Eigenvalues --- 0.29936 0.31104 0.31378 0.32069 0.32624 Eigenvalues --- 0.32932 0.33067 0.33102 0.33174 0.33353 Eigenvalues --- 0.33721 0.33759 0.34201 0.34240 0.56844 Eigenvalues --- 0.67491 1.35699 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91300 0.15114 0.12913 -0.10289 0.09163 A11 A21 D42 D43 D33 1 0.08850 0.08408 -0.07638 0.07327 -0.07086 RFO step: Lambda0=2.192271070D-08 Lambda=-2.08754077D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105862 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06047 R2 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R3 2.05853 0.00000 0.00000 -0.00001 -0.00001 2.05852 R4 2.87573 0.00001 0.00000 -0.00001 -0.00001 2.87572 R5 2.90615 0.00004 0.00000 0.00003 0.00003 2.90618 R6 2.87791 0.00000 0.00000 0.00001 0.00001 2.87792 R7 2.73359 0.00004 0.00000 -0.00006 -0.00006 2.73353 R8 2.06600 0.00000 0.00000 -0.00001 -0.00001 2.06599 R9 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R10 2.89608 0.00003 0.00000 0.00001 0.00001 2.89609 R11 2.07033 0.00000 0.00000 -0.00001 -0.00001 2.07032 R12 2.06258 0.00000 0.00000 0.00002 0.00002 2.06260 R13 2.83828 -0.00002 0.00000 -0.00004 -0.00004 2.83824 R14 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.18258 -0.00001 0.00000 0.00048 0.00048 2.18306 R17 2.05938 0.00000 0.00000 -0.00001 -0.00001 2.05937 R18 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R19 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05803 R20 2.61715 0.00002 0.00000 -0.00003 -0.00003 2.61712 A1 1.89719 -0.00001 0.00000 -0.00012 -0.00012 1.89706 A2 1.89570 0.00000 0.00000 -0.00001 -0.00001 1.89569 A3 1.91194 0.00000 0.00000 -0.00006 -0.00006 1.91188 A4 1.88499 -0.00001 0.00000 0.00005 0.00005 1.88504 A5 1.95433 0.00002 0.00000 0.00009 0.00009 1.95443 A6 1.91858 0.00000 0.00000 0.00005 0.00005 1.91863 A7 1.96999 -0.00001 0.00000 -0.00020 -0.00020 1.96979 A8 1.93127 0.00001 0.00000 -0.00002 -0.00002 1.93125 A9 1.93553 0.00000 0.00000 0.00010 0.00010 1.93562 A10 1.90569 -0.00002 0.00000 -0.00013 -0.00013 1.90556 A11 1.92815 0.00005 0.00000 0.00037 0.00037 1.92852 A12 1.78436 -0.00003 0.00000 -0.00011 -0.00011 1.78425 A13 1.87840 -0.00003 0.00000 0.00015 0.00015 1.87855 A14 1.86883 -0.00004 0.00000 -0.00022 -0.00022 1.86861 A15 2.05522 0.00013 0.00000 0.00026 0.00026 2.05548 A16 1.86090 0.00002 0.00000 -0.00005 -0.00005 1.86085 A17 1.89775 -0.00003 0.00000 0.00008 0.00008 1.89784 A18 1.89377 -0.00005 0.00000 -0.00025 -0.00025 1.89351 A19 1.88531 -0.00003 0.00000 -0.00013 -0.00013 1.88519 A20 1.92771 -0.00001 0.00000 -0.00009 -0.00009 1.92762 A21 1.98166 0.00007 0.00000 0.00028 0.00028 1.98194 A22 1.84758 0.00001 0.00000 0.00002 0.00002 1.84760 A23 1.90242 -0.00002 0.00000 0.00003 0.00003 1.90245 A24 1.91394 -0.00002 0.00000 -0.00013 -0.00013 1.91381 A25 2.03652 -0.00001 0.00000 -0.00020 -0.00020 2.03632 A26 2.02357 0.00000 0.00000 -0.00001 -0.00001 2.02356 A27 1.98664 0.00000 0.00000 -0.00001 -0.00001 1.98663 A28 1.93037 0.00000 0.00000 -0.00007 -0.00007 1.93030 A29 1.92074 0.00000 0.00000 -0.00002 -0.00002 1.92073 A30 1.92606 0.00000 0.00000 0.00006 0.00006 1.92612 A31 1.89433 0.00000 0.00000 0.00001 0.00001 1.89434 A32 1.89440 0.00000 0.00000 0.00002 0.00002 1.89442 A33 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A34 1.95361 0.00011 0.00000 0.00014 0.00014 1.95375 A35 1.81933 0.00001 0.00000 0.00004 0.00004 1.81936 D1 -1.05917 0.00003 0.00000 0.00001 0.00001 -1.05916 D2 1.08234 0.00000 0.00000 -0.00032 -0.00032 1.08202 D3 3.04983 -0.00003 0.00000 -0.00040 -0.00040 3.04943 D4 1.04699 0.00002 0.00000 -0.00013 -0.00013 1.04686 D5 -3.09470 0.00000 0.00000 -0.00045 -0.00045 -3.09515 D6 -1.12720 -0.00003 0.00000 -0.00054 -0.00054 -1.12774 D7 -3.14092 0.00003 0.00000 0.00004 0.00004 -3.14088 D8 -0.99941 0.00000 0.00000 -0.00029 -0.00029 -0.99971 D9 0.96808 -0.00002 0.00000 -0.00038 -0.00038 0.96770 D10 3.05740 -0.00003 0.00000 -0.00212 -0.00212 3.05528 D11 1.06243 -0.00001 0.00000 -0.00203 -0.00203 1.06040 D12 -1.07505 0.00000 0.00000 -0.00169 -0.00169 -1.07674 D13 0.90168 -0.00002 0.00000 -0.00186 -0.00186 0.89982 D14 -1.09329 0.00000 0.00000 -0.00176 -0.00176 -1.09506 D15 3.05241 0.00001 0.00000 -0.00143 -0.00143 3.05098 D16 -1.04757 0.00000 0.00000 -0.00185 -0.00185 -1.04942 D17 -3.04254 0.00002 0.00000 -0.00176 -0.00176 -3.04430 D18 1.10317 0.00003 0.00000 -0.00143 -0.00143 1.10174 D19 3.06107 0.00000 0.00000 -0.00101 -0.00101 3.06007 D20 -1.12916 0.00000 0.00000 -0.00105 -0.00105 -1.13021 D21 0.96459 0.00000 0.00000 -0.00102 -0.00102 0.96357 D22 -1.04361 -0.00002 0.00000 -0.00137 -0.00137 -1.04498 D23 1.04934 -0.00002 0.00000 -0.00140 -0.00140 1.04793 D24 -3.14010 -0.00002 0.00000 -0.00138 -0.00138 -3.14148 D25 0.99894 0.00001 0.00000 -0.00105 -0.00105 0.99788 D26 3.09189 0.00001 0.00000 -0.00109 -0.00109 3.09080 D27 -1.09755 0.00001 0.00000 -0.00107 -0.00107 -1.09861 D28 0.85558 0.00000 0.00000 0.00072 0.00072 0.85630 D29 -1.34214 -0.00002 0.00000 0.00063 0.00063 -1.34152 D30 2.91469 0.00000 0.00000 0.00067 0.00067 2.91536 D31 2.99975 -0.00002 0.00000 0.00058 0.00058 3.00033 D32 0.98668 -0.00001 0.00000 0.00068 0.00068 0.98736 D33 -1.17143 -0.00002 0.00000 0.00071 0.00071 -1.17072 D34 -1.14251 0.00001 0.00000 0.00104 0.00104 -1.14147 D35 3.12761 0.00002 0.00000 0.00114 0.00114 3.12875 D36 0.96950 0.00000 0.00000 0.00117 0.00117 0.97067 D37 0.87502 -0.00001 0.00000 0.00089 0.00089 0.87592 D38 -1.13804 0.00000 0.00000 0.00099 0.00099 -1.13705 D39 2.98703 -0.00001 0.00000 0.00102 0.00102 2.98806 D40 2.94641 0.00001 0.00000 0.00064 0.00064 2.94705 D41 -0.92203 0.00001 0.00000 0.00036 0.00036 -0.92166 D42 -1.23440 0.00001 0.00000 0.00069 0.00069 -1.23371 D43 1.18035 0.00001 0.00000 0.00041 0.00041 1.18076 D44 0.78081 -0.00001 0.00000 0.00066 0.00066 0.78147 D45 -3.08762 0.00000 0.00000 0.00037 0.00037 -3.08725 D46 1.33182 0.00004 0.00000 0.00054 0.00054 1.33237 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004440 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-9.341564D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173986 0.094265 1.458248 2 1 0 -1.585388 -0.818092 1.890945 3 1 0 -0.286929 0.376406 2.018912 4 1 0 -1.908102 0.891846 1.565777 5 6 0 -0.868049 -0.133985 -0.014869 6 6 0 0.163865 -1.250867 -0.244698 7 1 0 0.252555 -1.402891 -1.323716 8 1 0 -0.261048 -2.169350 0.166310 9 6 0 1.566443 -1.059014 0.342381 10 1 0 2.118600 -1.996511 0.213991 11 1 0 1.509299 -0.891594 1.419431 12 6 0 2.339461 0.055987 -0.301835 13 1 0 3.257923 0.360366 0.190774 14 1 0 2.414091 0.018594 -1.386318 15 1 0 1.507968 1.117350 -0.139641 16 6 0 -2.141128 -0.463167 -0.783127 17 1 0 -1.934695 -0.545330 -1.850008 18 1 0 -2.552561 -1.410486 -0.435934 19 1 0 -2.886277 0.316870 -0.633625 20 8 0 -0.436329 1.092660 -0.648417 21 8 0 0.553890 1.730590 0.079950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090355 0.000000 3 H 1.086654 1.768953 0.000000 4 H 1.089323 1.770245 1.760458 0.000000 5 C 1.521765 2.148186 2.175882 2.152320 0.000000 6 C 2.549362 2.794306 2.824033 3.487419 1.537886 7 H 3.466383 3.748875 3.824931 4.275912 2.139849 8 H 2.761614 2.560105 3.148599 3.747295 2.131663 9 C 3.175714 3.519961 2.882043 4.168335 2.628698 10 H 4.093976 4.233246 3.830802 5.136561 3.527244 11 H 2.858923 3.131263 2.278954 3.857551 2.878014 12 C 3.929843 4.580036 3.519440 4.714703 3.225920 13 H 4.617263 5.266593 3.988523 5.372236 4.160566 14 H 4.579473 5.237969 4.361092 5.306485 3.560420 15 H 3.285244 4.175891 2.903446 3.824766 2.688283 16 C 2.503968 2.754175 3.463287 2.721712 1.522929 17 H 3.454318 3.767113 4.305028 3.705911 2.162100 18 H 2.784362 2.588575 3.788448 3.118158 2.155071 19 H 2.712457 3.058415 3.714311 2.474832 2.158559 20 O 2.445193 3.379300 2.765860 2.666289 1.446522 21 O 2.750057 3.788402 2.510052 2.995426 2.346815 6 7 8 9 10 6 C 0.000000 7 H 1.093277 0.000000 8 H 1.092286 1.752548 0.000000 9 C 1.532545 2.149519 2.145593 0.000000 10 H 2.141815 2.489790 2.386393 1.095565 0.000000 11 H 2.169930 3.060340 2.517359 1.091481 1.745043 12 C 2.538573 2.743673 3.454552 1.501932 2.127817 13 H 3.515524 3.799341 4.333961 2.213308 2.617913 14 H 2.824597 2.587814 3.788683 2.206388 2.590165 15 H 2.725088 3.054458 3.745053 2.229871 3.192814 16 C 2.494668 2.627743 2.710571 3.920189 4.635803 17 H 2.734731 2.407583 3.082868 4.162740 4.774434 18 H 2.727823 2.942259 2.487892 4.206602 4.752429 19 H 3.451439 3.645006 3.703109 4.761550 5.578439 20 O 2.452620 2.675512 3.366781 3.102012 4.100535 21 O 3.024335 3.446706 3.985111 2.979265 4.044449 11 12 13 14 15 11 H 0.000000 12 C 2.133035 0.000000 13 H 2.476831 1.085764 0.000000 14 H 3.085339 1.087690 1.821010 0.000000 15 H 2.542944 1.358006 1.935081 1.892757 0.000000 16 C 4.284907 4.536170 5.547652 4.620168 4.028401 17 H 4.761325 4.585502 5.652288 4.409644 4.188292 18 H 4.495590 5.108856 6.106587 5.254820 4.792248 19 H 4.999651 5.242755 6.199413 5.361848 4.493794 20 O 3.463918 2.983256 3.858496 3.134168 2.009914 21 O 3.095620 2.477563 3.033412 2.922536 1.155226 16 17 18 19 20 16 C 0.000000 17 H 1.089770 0.000000 18 H 1.089602 1.769140 0.000000 19 H 1.089062 1.768753 1.770369 0.000000 20 O 2.311944 2.524269 3.284712 2.569887 0.000000 21 O 3.580586 3.885564 4.447756 3.787155 1.384921 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165575 0.084431 1.466272 2 1 0 -1.577543 -0.831104 1.891657 3 1 0 -0.275180 0.358471 2.025661 4 1 0 -1.896961 0.882903 1.585194 5 6 0 -0.867013 -0.129810 -0.010457 6 6 0 0.160714 -1.247153 -0.256252 7 1 0 0.244047 -1.388544 -1.337141 8 1 0 -0.264880 -2.168557 0.147446 9 6 0 1.566491 -1.065077 0.326272 10 1 0 2.115435 -2.002748 0.185920 11 1 0 1.514738 -0.908358 1.405203 12 6 0 2.339670 0.054227 -0.310244 13 1 0 3.261221 0.351104 0.181174 14 1 0 2.409238 0.027554 -1.395379 15 1 0 1.511896 1.116184 -0.133559 16 6 0 -2.144505 -0.447738 -0.776126 17 1 0 -1.943181 -0.519718 -1.844717 18 1 0 -2.556993 -1.397371 -0.436591 19 1 0 -2.886781 0.332799 -0.615359 20 8 0 -0.434767 1.101963 -0.633612 21 8 0 0.560549 1.729800 0.096574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7798449 1.6974368 1.4286090 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5459437248 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5315378503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000125 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.776579019 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.000003431 0.000007084 0.000002380 2 1 -0.000005025 -0.000000270 0.000001135 3 1 0.000004725 -0.000000074 0.000000383 4 1 -0.000000504 0.000003459 -0.000000113 5 6 -0.000001848 -0.000016978 0.000009485 6 6 0.000003359 0.000004115 -0.000005871 7 1 0.000005614 0.000006608 -0.000003134 8 1 -0.000001003 -0.000005335 -0.000006372 9 6 -0.000007237 0.000004981 0.000008363 10 1 0.000001357 -0.000003420 0.000005230 11 1 -0.000001567 0.000003200 0.000003248 12 6 -0.000014167 0.000018089 -0.000001381 13 1 -0.000000416 0.000006330 0.000001700 14 1 -0.000002108 0.000004006 -0.000001998 15 1 0.000018677 -0.000028613 -0.000004343 16 6 -0.000001265 0.000001097 -0.000000269 17 1 0.000000352 -0.000001967 -0.000003422 18 1 -0.000001124 -0.000002588 0.000000413 19 1 -0.000001673 0.000001283 -0.000001460 20 8 0.000009580 0.000001192 -0.000010474 21 8 -0.000009157 -0.000002196 0.000006500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028613 RMS 0.000007004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112596 RMS 0.000020612 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24231 0.00095 0.00272 0.00364 0.00477 Eigenvalues --- 0.01132 0.02772 0.03330 0.03696 0.03766 Eigenvalues --- 0.03905 0.04292 0.04379 0.04470 0.04484 Eigenvalues --- 0.04578 0.05082 0.07100 0.07446 0.07858 Eigenvalues --- 0.08113 0.09405 0.10684 0.11813 0.11982 Eigenvalues --- 0.12349 0.12744 0.13361 0.14194 0.14628 Eigenvalues --- 0.15020 0.15579 0.18315 0.20278 0.20964 Eigenvalues --- 0.23083 0.24057 0.25224 0.27008 0.27390 Eigenvalues --- 0.29938 0.31078 0.31351 0.32068 0.32620 Eigenvalues --- 0.32931 0.33055 0.33097 0.33172 0.33350 Eigenvalues --- 0.33717 0.33749 0.34186 0.34239 0.56841 Eigenvalues --- 0.67493 1.36412 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91438 0.14921 0.12717 -0.10380 0.09031 A11 A21 D42 D33 D43 1 0.08603 0.08184 -0.07723 -0.07304 0.07200 RFO step: Lambda0=2.911531471D-08 Lambda=-9.21304838D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044638 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00000 0.00000 0.00002 0.00002 2.06049 R2 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R3 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R4 2.87572 0.00001 0.00000 0.00002 0.00002 2.87573 R5 2.90618 -0.00004 0.00000 -0.00002 -0.00002 2.90616 R6 2.87792 0.00001 0.00000 0.00001 0.00001 2.87793 R7 2.73353 -0.00002 0.00000 0.00005 0.00005 2.73358 R8 2.06599 0.00000 0.00000 0.00001 0.00001 2.06601 R9 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R10 2.89609 -0.00002 0.00000 0.00001 0.00001 2.89610 R11 2.07032 0.00000 0.00000 0.00002 0.00002 2.07034 R12 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R13 2.83824 0.00001 0.00000 0.00001 0.00001 2.83825 R14 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.18306 0.00003 0.00000 -0.00028 -0.00028 2.18278 R17 2.05937 0.00000 0.00000 0.00001 0.00001 2.05938 R18 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R19 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R20 2.61712 -0.00001 0.00000 0.00007 0.00007 2.61719 A1 1.89706 0.00000 0.00000 0.00002 0.00002 1.89708 A2 1.89569 0.00000 0.00000 -0.00001 -0.00001 1.89568 A3 1.91188 0.00000 0.00000 0.00001 0.00001 1.91188 A4 1.88504 0.00000 0.00000 -0.00003 -0.00003 1.88501 A5 1.95443 0.00000 0.00000 0.00007 0.00007 1.95450 A6 1.91863 0.00000 0.00000 -0.00006 -0.00006 1.91857 A7 1.96979 0.00001 0.00000 0.00014 0.00014 1.96994 A8 1.93125 -0.00001 0.00000 0.00000 0.00000 1.93125 A9 1.93562 0.00001 0.00000 -0.00006 -0.00006 1.93556 A10 1.90556 0.00003 0.00000 0.00009 0.00009 1.90564 A11 1.92852 -0.00005 0.00000 -0.00019 -0.00019 1.92833 A12 1.78425 0.00002 0.00000 0.00000 0.00000 1.78425 A13 1.87855 0.00003 0.00000 -0.00007 -0.00007 1.87848 A14 1.86861 0.00004 0.00000 0.00014 0.00014 1.86874 A15 2.05548 -0.00011 0.00000 -0.00014 -0.00014 2.05534 A16 1.86085 -0.00002 0.00000 0.00001 0.00001 1.86087 A17 1.89784 0.00003 0.00000 -0.00003 -0.00003 1.89781 A18 1.89351 0.00003 0.00000 0.00010 0.00010 1.89361 A19 1.88519 0.00001 0.00000 0.00007 0.00007 1.88525 A20 1.92762 0.00001 0.00000 0.00004 0.00004 1.92766 A21 1.98194 -0.00005 0.00000 -0.00012 -0.00012 1.98182 A22 1.84760 -0.00001 0.00000 -0.00004 -0.00004 1.84756 A23 1.90245 0.00002 0.00000 0.00006 0.00006 1.90250 A24 1.91381 0.00001 0.00000 0.00000 0.00000 1.91381 A25 2.03632 0.00001 0.00000 0.00014 0.00014 2.03646 A26 2.02356 0.00000 0.00000 0.00008 0.00008 2.02364 A27 1.98663 0.00000 0.00000 0.00009 0.00009 1.98672 A28 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A29 1.92073 0.00000 0.00000 0.00002 0.00002 1.92074 A30 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A31 1.89434 0.00000 0.00000 -0.00001 -0.00001 1.89433 A32 1.89442 0.00000 0.00000 -0.00001 -0.00001 1.89441 A33 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A34 1.95375 -0.00007 0.00000 -0.00010 -0.00010 1.95365 A35 1.81936 -0.00002 0.00000 -0.00011 -0.00011 1.81925 D1 -1.05916 -0.00003 0.00000 -0.00126 -0.00126 -1.06042 D2 1.08202 0.00000 0.00000 -0.00104 -0.00104 1.08098 D3 3.04943 0.00002 0.00000 -0.00107 -0.00107 3.04835 D4 1.04686 -0.00003 0.00000 -0.00119 -0.00119 1.04567 D5 -3.09515 0.00000 0.00000 -0.00097 -0.00097 -3.09612 D6 -1.12774 0.00002 0.00000 -0.00100 -0.00100 -1.12875 D7 -3.14088 -0.00003 0.00000 -0.00122 -0.00122 3.14108 D8 -0.99971 0.00000 0.00000 -0.00100 -0.00100 -1.00071 D9 0.96770 0.00002 0.00000 -0.00103 -0.00103 0.96666 D10 3.05528 0.00002 0.00000 0.00066 0.00066 3.05594 D11 1.06040 0.00000 0.00000 0.00061 0.00061 1.06101 D12 -1.07674 0.00000 0.00000 0.00047 0.00047 -1.07628 D13 0.89982 0.00001 0.00000 0.00049 0.00049 0.90031 D14 -1.09506 0.00000 0.00000 0.00044 0.00044 -1.09461 D15 3.05098 0.00000 0.00000 0.00029 0.00029 3.05128 D16 -1.04942 0.00001 0.00000 0.00054 0.00054 -1.04888 D17 -3.04430 -0.00001 0.00000 0.00049 0.00049 -3.04381 D18 1.10174 -0.00001 0.00000 0.00035 0.00035 1.10209 D19 3.06007 0.00000 0.00000 -0.00033 -0.00033 3.05973 D20 -1.13021 0.00000 0.00000 -0.00033 -0.00033 -1.13054 D21 0.96357 0.00000 0.00000 -0.00032 -0.00032 0.96325 D22 -1.04498 0.00002 0.00000 -0.00009 -0.00009 -1.04506 D23 1.04793 0.00002 0.00000 -0.00009 -0.00009 1.04785 D24 -3.14148 0.00002 0.00000 -0.00007 -0.00007 -3.14155 D25 0.99788 -0.00002 0.00000 -0.00026 -0.00026 0.99762 D26 3.09080 -0.00002 0.00000 -0.00026 -0.00026 3.09053 D27 -1.09861 -0.00002 0.00000 -0.00025 -0.00025 -1.09886 D28 0.85630 0.00002 0.00000 -0.00024 -0.00024 0.85606 D29 -1.34152 0.00003 0.00000 -0.00024 -0.00024 -1.34176 D30 2.91536 0.00001 0.00000 -0.00026 -0.00026 2.91511 D31 3.00033 0.00001 0.00000 -0.00044 -0.00044 2.99989 D32 0.98736 0.00001 0.00000 -0.00046 -0.00046 0.98690 D33 -1.17072 0.00002 0.00000 -0.00040 -0.00040 -1.17111 D34 -1.14147 -0.00001 0.00000 -0.00066 -0.00066 -1.14213 D35 3.12875 -0.00001 0.00000 -0.00067 -0.00067 3.12808 D36 0.97067 0.00000 0.00000 -0.00062 -0.00062 0.97006 D37 0.87592 0.00001 0.00000 -0.00061 -0.00061 0.87531 D38 -1.13705 0.00000 0.00000 -0.00062 -0.00062 -1.13767 D39 2.98806 0.00002 0.00000 -0.00056 -0.00056 2.98749 D40 2.94705 -0.00001 0.00000 0.00005 0.00005 2.94710 D41 -0.92166 0.00000 0.00000 0.00049 0.00049 -0.92117 D42 -1.23371 0.00000 0.00000 0.00010 0.00010 -1.23361 D43 1.18076 0.00000 0.00000 0.00054 0.00054 1.18130 D44 0.78147 0.00000 0.00000 0.00009 0.00009 0.78156 D45 -3.08725 0.00001 0.00000 0.00052 0.00052 -3.08672 D46 1.33237 -0.00002 0.00000 0.00011 0.00011 1.33248 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.150755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173831 0.094314 1.458223 2 1 0 -1.586286 -0.817622 1.890826 3 1 0 -0.286558 0.375497 2.019031 4 1 0 -1.907104 0.892687 1.565691 5 6 0 -0.868032 -0.134157 -0.014896 6 6 0 0.163955 -1.250928 -0.244867 7 1 0 0.252891 -1.402489 -1.323936 8 1 0 -0.260911 -2.169643 0.165686 9 6 0 1.566396 -1.058971 0.342519 10 1 0 2.118640 -1.996476 0.214481 11 1 0 1.509031 -0.891321 1.419523 12 6 0 2.339424 0.055970 -0.301796 13 1 0 3.257828 0.360597 0.190768 14 1 0 2.413879 0.018698 -1.386297 15 1 0 1.507786 1.117252 -0.139583 16 6 0 -2.141208 -0.463306 -0.783022 17 1 0 -1.934924 -0.545295 -1.849952 18 1 0 -2.552544 -1.410709 -0.435922 19 1 0 -2.886387 0.316670 -0.633301 20 8 0 -0.436278 1.092439 -0.648579 21 8 0 0.553837 1.730438 0.079936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090363 0.000000 3 H 1.086657 1.768972 0.000000 4 H 1.089328 1.770252 1.760446 0.000000 5 C 1.521773 2.148206 2.175941 2.152286 0.000000 6 C 2.549483 2.795046 2.823731 3.487476 1.537875 7 H 3.466462 3.749578 3.824613 4.275903 2.139794 8 H 2.762169 2.561384 3.148537 3.748043 2.131762 9 C 3.175485 3.520640 2.881290 4.167771 2.628586 10 H 4.093736 4.233947 3.829836 5.136112 3.527189 11 H 2.858448 3.131859 2.277801 3.856686 2.877723 12 C 3.929643 4.580605 3.519107 4.713873 3.225869 13 H 4.617029 5.267242 3.988163 5.371225 4.160505 14 H 4.579156 5.238347 4.360725 5.305561 3.560203 15 H 3.284883 4.176072 2.903357 3.823592 2.688137 16 C 2.503985 2.753714 3.463354 2.722127 1.522936 17 H 3.454328 3.766846 4.305113 3.706101 2.162110 18 H 2.784552 2.588275 3.788406 3.119083 2.155093 19 H 2.712335 3.057466 3.714489 2.475148 2.158570 20 O 2.445169 3.379264 2.766327 2.665750 1.446549 21 O 2.749802 3.788411 2.510422 2.994248 2.346789 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.092292 1.752566 0.000000 9 C 1.532551 2.149505 2.145673 0.000000 10 H 2.141878 2.490094 2.386343 1.095575 0.000000 11 H 2.169964 3.060351 2.517720 1.091483 1.745027 12 C 2.538482 2.743263 3.454509 1.501935 2.127868 13 H 3.515515 3.799006 4.334082 2.213402 2.618035 14 H 2.824353 2.587186 3.788402 2.206446 2.590479 15 H 2.724930 3.053939 3.745017 2.229755 3.192774 16 C 2.494741 2.627996 2.710563 3.920203 4.635940 17 H 2.734868 2.407905 3.082794 4.162935 4.774850 18 H 2.727893 2.942635 2.487870 4.206585 4.752485 19 H 3.451496 3.645209 3.703141 4.761500 5.578501 20 O 2.452474 2.675019 3.366743 3.101861 4.100473 21 O 3.024243 3.446252 3.985197 2.979099 4.044330 11 12 13 14 15 11 H 0.000000 12 C 2.133038 0.000000 13 H 2.476980 1.085764 0.000000 14 H 3.085370 1.087692 1.821065 0.000000 15 H 2.542671 1.358033 1.935021 1.892649 0.000000 16 C 4.284700 4.536220 5.547673 4.620075 4.028317 17 H 4.761305 4.585668 5.652420 4.409665 4.188278 18 H 4.495424 5.108864 6.106611 5.254691 4.792148 19 H 4.999303 5.242800 6.199387 5.361772 4.493711 20 O 3.463608 2.983127 3.858305 3.133774 2.009745 21 O 3.095240 2.477475 3.033203 2.922267 1.155077 16 17 18 19 20 16 C 0.000000 17 H 1.089777 0.000000 18 H 1.089609 1.769146 0.000000 19 H 1.089068 1.768758 1.770380 0.000000 20 O 2.311970 2.524165 3.284746 2.570036 0.000000 21 O 3.580569 3.885531 4.447754 3.787160 1.384956 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165369 0.084698 1.466300 2 1 0 -1.578417 -0.830363 1.891677 3 1 0 -0.274726 0.357774 2.025770 4 1 0 -1.895866 0.884003 1.585137 5 6 0 -0.867011 -0.129878 -0.010430 6 6 0 0.160727 -1.247174 -0.256329 7 1 0 0.244260 -1.388180 -1.337258 8 1 0 -0.264853 -2.168758 0.146989 9 6 0 1.566399 -1.065027 0.326439 10 1 0 2.115380 -2.002745 0.186482 11 1 0 1.514473 -0.908000 1.405319 12 6 0 2.339617 0.054139 -0.310280 13 1 0 3.261143 0.351253 0.181041 14 1 0 2.408969 0.027511 -1.395432 15 1 0 1.511756 1.116066 -0.133618 16 6 0 -2.144643 -0.447764 -0.775897 17 1 0 -1.943509 -0.519651 -1.844537 18 1 0 -2.557067 -1.397437 -0.436378 19 1 0 -2.886903 0.332756 -0.614938 20 8 0 -0.434695 1.101784 -0.633820 21 8 0 0.560575 1.729691 0.096436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7800021 1.6974704 1.4286924 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5514650001 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5370589894 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000019 0.000018 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.776579035 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000002239 -0.000003906 0.000000451 2 1 0.000001546 0.000000822 -0.000000726 3 1 -0.000001442 0.000001699 -0.000001934 4 1 -0.000001132 -0.000002299 -0.000001409 5 6 0.000001243 0.000008466 -0.000007045 6 6 -0.000000883 -0.000002695 0.000004274 7 1 0.000000831 -0.000000136 0.000001779 8 1 -0.000000021 0.000001952 0.000000556 9 6 0.000003149 -0.000003524 -0.000001786 10 1 -0.000000618 0.000002517 -0.000000757 11 1 0.000000082 0.000000773 -0.000000586 12 6 0.000003654 -0.000004898 0.000000629 13 1 -0.000000555 -0.000001364 0.000000950 14 1 0.000002838 -0.000002479 0.000002611 15 1 -0.000004598 0.000010473 0.000003486 16 6 0.000000629 -0.000003237 -0.000000193 17 1 0.000001031 -0.000001755 0.000000860 18 1 0.000000624 0.000001038 -0.000000245 19 1 0.000001667 -0.000001144 -0.000001992 20 8 -0.000003129 -0.000000279 0.000004051 21 8 -0.000002674 -0.000000024 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010473 RMS 0.000002830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043715 RMS 0.000007876 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24437 0.00154 0.00261 0.00376 0.00499 Eigenvalues --- 0.01126 0.02786 0.03335 0.03716 0.03771 Eigenvalues --- 0.03936 0.04293 0.04379 0.04471 0.04484 Eigenvalues --- 0.04578 0.05084 0.07105 0.07446 0.07860 Eigenvalues --- 0.08114 0.09407 0.10684 0.11819 0.11984 Eigenvalues --- 0.12350 0.12744 0.13361 0.14194 0.14630 Eigenvalues --- 0.15020 0.15579 0.18317 0.20281 0.20965 Eigenvalues --- 0.23084 0.24055 0.25225 0.27007 0.27389 Eigenvalues --- 0.29934 0.31090 0.31357 0.32069 0.32622 Eigenvalues --- 0.32932 0.33060 0.33098 0.33173 0.33352 Eigenvalues --- 0.33721 0.33755 0.34195 0.34240 0.56846 Eigenvalues --- 0.67499 1.36747 Eigenvectors required to have negative eigenvalues: R16 R20 A15 D44 D41 1 -0.91336 0.14952 0.12765 -0.09900 0.09779 A11 A21 D43 D33 D42 1 0.08540 0.08178 0.07997 -0.07358 -0.07189 RFO step: Lambda0=3.518773009D-09 Lambda=-1.63264967D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027896 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06048 R2 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R3 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R4 2.87573 0.00000 0.00000 0.00000 0.00000 2.87573 R5 2.90616 0.00001 0.00000 0.00000 0.00000 2.90617 R6 2.87793 0.00000 0.00000 -0.00001 -0.00001 2.87793 R7 2.73358 0.00000 0.00000 -0.00002 -0.00002 2.73356 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06600 R9 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06413 R10 2.89610 0.00000 0.00000 -0.00001 -0.00001 2.89609 R11 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07033 R12 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R13 2.83825 -0.00001 0.00000 0.00000 0.00000 2.83825 R14 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.18278 -0.00001 0.00000 0.00006 0.00006 2.18284 R17 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R18 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.61719 0.00000 0.00000 -0.00002 -0.00002 2.61717 A1 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A2 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A3 1.91188 0.00000 0.00000 0.00001 0.00001 1.91189 A4 1.88501 0.00000 0.00000 0.00001 0.00001 1.88502 A5 1.95450 0.00000 0.00000 -0.00004 -0.00004 1.95446 A6 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A7 1.96994 0.00000 0.00000 -0.00003 -0.00003 1.96991 A8 1.93125 0.00001 0.00000 -0.00001 -0.00001 1.93124 A9 1.93556 -0.00001 0.00000 0.00002 0.00002 1.93558 A10 1.90564 -0.00001 0.00000 -0.00002 -0.00002 1.90562 A11 1.92833 0.00002 0.00000 0.00003 0.00003 1.92836 A12 1.78425 0.00000 0.00000 0.00002 0.00002 1.78427 A13 1.87848 -0.00001 0.00000 0.00000 0.00000 1.87848 A14 1.86874 -0.00002 0.00000 -0.00002 -0.00002 1.86872 A15 2.05534 0.00004 0.00000 0.00002 0.00002 2.05536 A16 1.86087 0.00001 0.00000 0.00000 0.00000 1.86087 A17 1.89781 -0.00001 0.00000 0.00000 0.00000 1.89780 A18 1.89361 -0.00001 0.00000 0.00000 0.00000 1.89361 A19 1.88525 -0.00001 0.00000 -0.00001 -0.00001 1.88524 A20 1.92766 0.00000 0.00000 -0.00001 -0.00001 1.92765 A21 1.98182 0.00002 0.00000 0.00001 0.00001 1.98183 A22 1.84756 0.00000 0.00000 0.00002 0.00002 1.84758 A23 1.90250 -0.00001 0.00000 -0.00002 -0.00002 1.90249 A24 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A25 2.03646 0.00000 0.00000 -0.00003 -0.00003 2.03642 A26 2.02364 0.00000 0.00000 -0.00003 -0.00003 2.02361 A27 1.98672 0.00000 0.00000 -0.00003 -0.00003 1.98669 A28 1.93030 0.00000 0.00000 0.00002 0.00002 1.93032 A29 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A30 1.92612 0.00000 0.00000 -0.00002 -0.00002 1.92610 A31 1.89433 0.00000 0.00000 0.00000 0.00000 1.89434 A32 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A33 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A34 1.95365 0.00002 0.00000 0.00003 0.00003 1.95367 A35 1.81925 0.00001 0.00000 0.00007 0.00007 1.81932 D1 -1.06042 0.00001 0.00000 0.00062 0.00062 -1.05979 D2 1.08098 0.00000 0.00000 0.00056 0.00056 1.08154 D3 3.04835 -0.00001 0.00000 0.00059 0.00059 3.04894 D4 1.04567 0.00001 0.00000 0.00060 0.00060 1.04628 D5 -3.09612 0.00000 0.00000 0.00054 0.00054 -3.09557 D6 -1.12875 -0.00001 0.00000 0.00058 0.00058 -1.12817 D7 3.14108 0.00001 0.00000 0.00061 0.00061 -3.14150 D8 -1.00071 0.00000 0.00000 0.00055 0.00055 -1.00016 D9 0.96666 -0.00001 0.00000 0.00058 0.00058 0.96724 D10 3.05594 -0.00001 0.00000 0.00009 0.00009 3.05604 D11 1.06101 0.00000 0.00000 0.00010 0.00010 1.06112 D12 -1.07628 0.00000 0.00000 0.00010 0.00010 -1.07618 D13 0.90031 0.00000 0.00000 0.00014 0.00014 0.90046 D14 -1.09461 0.00000 0.00000 0.00015 0.00015 -1.09446 D15 3.05128 0.00000 0.00000 0.00015 0.00015 3.05143 D16 -1.04888 0.00000 0.00000 0.00012 0.00012 -1.04876 D17 -3.04381 0.00000 0.00000 0.00013 0.00013 -3.04368 D18 1.10209 0.00000 0.00000 0.00013 0.00013 1.10221 D19 3.05973 0.00000 0.00000 0.00048 0.00048 3.06021 D20 -1.13054 0.00000 0.00000 0.00049 0.00049 -1.13005 D21 0.96325 0.00000 0.00000 0.00047 0.00047 0.96372 D22 -1.04506 -0.00001 0.00000 0.00041 0.00041 -1.04465 D23 1.04785 -0.00001 0.00000 0.00043 0.00043 1.04827 D24 -3.14155 -0.00001 0.00000 0.00041 0.00041 -3.14114 D25 0.99762 0.00001 0.00000 0.00044 0.00044 0.99807 D26 3.09053 0.00001 0.00000 0.00046 0.00046 3.09099 D27 -1.09886 0.00001 0.00000 0.00044 0.00044 -1.09843 D28 0.85606 -0.00001 0.00000 0.00003 0.00003 0.85609 D29 -1.34176 -0.00002 0.00000 0.00003 0.00003 -1.34172 D30 2.91511 -0.00001 0.00000 0.00004 0.00004 2.91515 D31 2.99989 -0.00001 0.00000 0.00005 0.00005 2.99993 D32 0.98690 0.00000 0.00000 0.00003 0.00003 0.98693 D33 -1.17111 -0.00001 0.00000 0.00002 0.00002 -1.17109 D34 -1.14213 0.00000 0.00000 0.00006 0.00006 -1.14207 D35 3.12808 0.00000 0.00000 0.00004 0.00004 3.12812 D36 0.97006 0.00000 0.00000 0.00003 0.00003 0.97009 D37 0.87531 0.00000 0.00000 0.00006 0.00006 0.87537 D38 -1.13767 0.00000 0.00000 0.00004 0.00004 -1.13763 D39 2.98749 -0.00001 0.00000 0.00004 0.00004 2.98753 D40 2.94710 0.00000 0.00000 -0.00017 -0.00017 2.94694 D41 -0.92117 0.00000 0.00000 -0.00030 -0.00030 -0.92147 D42 -1.23361 0.00000 0.00000 -0.00018 -0.00018 -1.23379 D43 1.18130 0.00000 0.00000 -0.00032 -0.00032 1.18098 D44 0.78156 0.00000 0.00000 -0.00017 -0.00017 0.78139 D45 -3.08672 0.00000 0.00000 -0.00030 -0.00030 -3.08702 D46 1.33248 0.00001 0.00000 -0.00018 -0.00018 1.33230 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-6.403862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5218 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4465 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5326 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5019 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0858 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(15,21) 1.1551 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0898 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0896 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0891 -DE/DX = 0.0 ! ! R20 R(20,21) 1.385 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6145 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5429 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0033 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9845 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9258 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8692 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.6526 -DE/DX = 0.0 ! ! A9 A(1,5,20) 110.8996 -DE/DX = 0.0 ! ! A10 A(6,5,16) 109.1854 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.4851 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.2302 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.629 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0712 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7625 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6198 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7363 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4958 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.0171 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4466 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.5502 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.8576 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0055 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.6533 -DE/DX = 0.0 ! ! A25 A(9,12,13) 116.6804 -DE/DX = 0.0 ! ! A26 A(9,12,14) 115.9461 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.8309 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.5981 -DE/DX = 0.0 ! ! A29 A(5,16,18) 110.0505 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.3585 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5371 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.5417 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.7003 -DE/DX = 0.0 ! ! A34 A(5,20,21) 111.9357 -DE/DX = 0.0 ! ! A35 A(15,21,20) 104.2354 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.7574 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 61.9355 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 174.6576 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.9126 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.3946 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -64.6724 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -180.0293 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -57.3364 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 55.3857 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 175.0927 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 60.7917 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -61.6662 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 51.5842 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -62.7168 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 174.8253 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -60.0962 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -174.3972 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 63.1449 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 175.3098 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -64.7753 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 55.1899 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -59.8777 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 60.0371 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -179.9976 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.1595 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 177.0744 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -62.9603 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 49.0487 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -76.877 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 167.0232 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 171.8808 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 56.5453 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -67.0999 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -65.439 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 179.2255 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 55.5803 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 50.1516 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -65.1839 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 171.1708 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 168.8566 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.7794 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -70.6806 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) 67.6834 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) 44.7799 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) -176.8562 -DE/DX = 0.0 ! ! D46 D(5,20,21,15) 76.3456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173831 0.094314 1.458223 2 1 0 -1.586286 -0.817622 1.890826 3 1 0 -0.286558 0.375497 2.019031 4 1 0 -1.907104 0.892687 1.565691 5 6 0 -0.868032 -0.134157 -0.014896 6 6 0 0.163955 -1.250928 -0.244867 7 1 0 0.252891 -1.402489 -1.323936 8 1 0 -0.260911 -2.169643 0.165686 9 6 0 1.566396 -1.058971 0.342519 10 1 0 2.118640 -1.996476 0.214481 11 1 0 1.509031 -0.891321 1.419523 12 6 0 2.339424 0.055970 -0.301796 13 1 0 3.257828 0.360597 0.190768 14 1 0 2.413879 0.018698 -1.386297 15 1 0 1.507786 1.117252 -0.139583 16 6 0 -2.141208 -0.463306 -0.783022 17 1 0 -1.934924 -0.545295 -1.849952 18 1 0 -2.552544 -1.410709 -0.435922 19 1 0 -2.886387 0.316670 -0.633301 20 8 0 -0.436278 1.092439 -0.648579 21 8 0 0.553837 1.730438 0.079936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090363 0.000000 3 H 1.086657 1.768972 0.000000 4 H 1.089328 1.770252 1.760446 0.000000 5 C 1.521773 2.148206 2.175941 2.152286 0.000000 6 C 2.549483 2.795046 2.823731 3.487476 1.537875 7 H 3.466462 3.749578 3.824613 4.275903 2.139794 8 H 2.762169 2.561384 3.148537 3.748043 2.131762 9 C 3.175485 3.520640 2.881290 4.167771 2.628586 10 H 4.093736 4.233947 3.829836 5.136112 3.527189 11 H 2.858448 3.131859 2.277801 3.856686 2.877723 12 C 3.929643 4.580605 3.519107 4.713873 3.225869 13 H 4.617029 5.267242 3.988163 5.371225 4.160505 14 H 4.579156 5.238347 4.360725 5.305561 3.560203 15 H 3.284883 4.176072 2.903357 3.823592 2.688137 16 C 2.503985 2.753714 3.463354 2.722127 1.522936 17 H 3.454328 3.766846 4.305113 3.706101 2.162110 18 H 2.784552 2.588275 3.788406 3.119083 2.155093 19 H 2.712335 3.057466 3.714489 2.475148 2.158570 20 O 2.445169 3.379264 2.766327 2.665750 1.446549 21 O 2.749802 3.788411 2.510422 2.994248 2.346789 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.092292 1.752566 0.000000 9 C 1.532551 2.149505 2.145673 0.000000 10 H 2.141878 2.490094 2.386343 1.095575 0.000000 11 H 2.169964 3.060351 2.517720 1.091483 1.745027 12 C 2.538482 2.743263 3.454509 1.501935 2.127868 13 H 3.515515 3.799006 4.334082 2.213402 2.618035 14 H 2.824353 2.587186 3.788402 2.206446 2.590479 15 H 2.724930 3.053939 3.745017 2.229755 3.192774 16 C 2.494741 2.627996 2.710563 3.920203 4.635940 17 H 2.734868 2.407905 3.082794 4.162935 4.774850 18 H 2.727893 2.942635 2.487870 4.206585 4.752485 19 H 3.451496 3.645209 3.703141 4.761500 5.578501 20 O 2.452474 2.675019 3.366743 3.101861 4.100473 21 O 3.024243 3.446252 3.985197 2.979099 4.044330 11 12 13 14 15 11 H 0.000000 12 C 2.133038 0.000000 13 H 2.476980 1.085764 0.000000 14 H 3.085370 1.087692 1.821065 0.000000 15 H 2.542671 1.358033 1.935021 1.892649 0.000000 16 C 4.284700 4.536220 5.547673 4.620075 4.028317 17 H 4.761305 4.585668 5.652420 4.409665 4.188278 18 H 4.495424 5.108864 6.106611 5.254691 4.792148 19 H 4.999303 5.242800 6.199387 5.361772 4.493711 20 O 3.463608 2.983127 3.858305 3.133774 2.009745 21 O 3.095240 2.477475 3.033203 2.922267 1.155077 16 17 18 19 20 16 C 0.000000 17 H 1.089777 0.000000 18 H 1.089609 1.769146 0.000000 19 H 1.089068 1.768758 1.770380 0.000000 20 O 2.311970 2.524165 3.284746 2.570036 0.000000 21 O 3.580569 3.885531 4.447754 3.787160 1.384956 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165369 0.084698 1.466300 2 1 0 -1.578417 -0.830363 1.891677 3 1 0 -0.274726 0.357774 2.025770 4 1 0 -1.895866 0.884003 1.585137 5 6 0 -0.867011 -0.129878 -0.010430 6 6 0 0.160727 -1.247174 -0.256329 7 1 0 0.244260 -1.388180 -1.337258 8 1 0 -0.264853 -2.168758 0.146989 9 6 0 1.566399 -1.065027 0.326439 10 1 0 2.115380 -2.002745 0.186482 11 1 0 1.514473 -0.908000 1.405319 12 6 0 2.339617 0.054139 -0.310280 13 1 0 3.261143 0.351253 0.181041 14 1 0 2.408969 0.027511 -1.395432 15 1 0 1.511756 1.116066 -0.133618 16 6 0 -2.144643 -0.447764 -0.775897 17 1 0 -1.943509 -0.519651 -1.844537 18 1 0 -2.557067 -1.397437 -0.436378 19 1 0 -2.886903 0.332756 -0.614938 20 8 0 -0.434695 1.101784 -0.633820 21 8 0 0.560575 1.729691 0.096436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7800021 1.6974704 1.4286924 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30786 -19.30322 -10.34903 -10.30450 -10.29709 Alpha occ. eigenvalues -- -10.29019 -10.27768 -10.27335 -1.23556 -0.99628 Alpha occ. eigenvalues -- -0.91681 -0.85893 -0.79424 -0.79250 -0.71637 Alpha occ. eigenvalues -- -0.65561 -0.60212 -0.58108 -0.56146 -0.54510 Alpha occ. eigenvalues -- -0.53753 -0.51150 -0.50746 -0.47704 -0.47239 Alpha occ. eigenvalues -- -0.45988 -0.45448 -0.44336 -0.43270 -0.41113 Alpha occ. eigenvalues -- -0.37210 -0.35532 -0.31174 Alpha virt. eigenvalues -- 0.02759 0.03456 0.03798 0.04020 0.05268 Alpha virt. eigenvalues -- 0.05536 0.05556 0.05998 0.06418 0.07497 Alpha virt. eigenvalues -- 0.07976 0.08235 0.08468 0.10453 0.10825 Alpha virt. eigenvalues -- 0.11123 0.11901 0.12052 0.12394 0.12513 Alpha virt. eigenvalues -- 0.13140 0.13605 0.13729 0.14178 0.14695 Alpha virt. eigenvalues -- 0.14760 0.15387 0.15940 0.16368 0.16558 Alpha virt. eigenvalues -- 0.16895 0.17307 0.18426 0.18861 0.19297 Alpha virt. eigenvalues -- 0.20239 0.20551 0.21838 0.22405 0.22961 Alpha virt. eigenvalues -- 0.23079 0.23421 0.24317 0.24716 0.25168 Alpha virt. eigenvalues -- 0.25968 0.26521 0.26696 0.27667 0.27744 Alpha virt. eigenvalues -- 0.27984 0.28252 0.28757 0.29703 0.30001 Alpha virt. eigenvalues -- 0.30552 0.30752 0.31336 0.31853 0.32221 Alpha virt. eigenvalues -- 0.33140 0.33523 0.33911 0.34211 0.35085 Alpha virt. eigenvalues -- 0.35592 0.36476 0.36543 0.37186 0.37604 Alpha virt. eigenvalues -- 0.37791 0.38505 0.38794 0.39648 0.39733 Alpha virt. eigenvalues -- 0.40176 0.40716 0.41210 0.41544 0.41809 Alpha virt. eigenvalues -- 0.41923 0.42467 0.43273 0.43550 0.43884 Alpha virt. eigenvalues -- 0.44603 0.44677 0.45035 0.45629 0.46148 Alpha virt. eigenvalues -- 0.46294 0.46907 0.47018 0.48084 0.48562 Alpha virt. eigenvalues -- 0.48806 0.49118 0.49726 0.50934 0.51097 Alpha virt. eigenvalues -- 0.52000 0.52581 0.53198 0.54002 0.54532 Alpha virt. eigenvalues -- 0.54624 0.54914 0.55453 0.55793 0.56357 Alpha virt. eigenvalues -- 0.56892 0.57609 0.57867 0.58832 0.59292 Alpha virt. eigenvalues -- 0.59883 0.60043 0.60858 0.61014 0.61071 Alpha virt. eigenvalues -- 0.62437 0.63143 0.63650 0.63756 0.64278 Alpha virt. eigenvalues -- 0.65303 0.65801 0.66852 0.67626 0.68226 Alpha virt. eigenvalues -- 0.68776 0.68876 0.70364 0.71070 0.71866 Alpha virt. eigenvalues -- 0.72203 0.73538 0.74330 0.74862 0.75878 Alpha virt. eigenvalues -- 0.76627 0.77449 0.77958 0.78335 0.78766 Alpha virt. eigenvalues -- 0.79436 0.79772 0.80104 0.81190 0.82053 Alpha virt. eigenvalues -- 0.82495 0.83233 0.83819 0.84779 0.85631 Alpha virt. eigenvalues -- 0.86356 0.86472 0.87329 0.87832 0.88222 Alpha virt. eigenvalues -- 0.89414 0.89923 0.90861 0.91302 0.91914 Alpha virt. eigenvalues -- 0.92516 0.92610 0.93372 0.93910 0.94446 Alpha virt. eigenvalues -- 0.95251 0.95814 0.96497 0.97264 0.98406 Alpha virt. eigenvalues -- 0.98594 0.99567 1.00002 1.00384 1.01180 Alpha virt. eigenvalues -- 1.01580 1.01899 1.02731 1.04197 1.04457 Alpha virt. eigenvalues -- 1.04715 1.05195 1.05425 1.07238 1.08273 Alpha virt. eigenvalues -- 1.08764 1.08869 1.09258 1.09778 1.10468 Alpha virt. eigenvalues -- 1.11023 1.11548 1.12451 1.12671 1.13417 Alpha virt. eigenvalues -- 1.14631 1.15455 1.15933 1.16823 1.17259 Alpha virt. eigenvalues -- 1.17484 1.18699 1.20354 1.20711 1.21308 Alpha virt. eigenvalues -- 1.22322 1.22486 1.23362 1.24042 1.24167 Alpha virt. eigenvalues -- 1.24336 1.25735 1.26728 1.27270 1.28148 Alpha virt. eigenvalues -- 1.29620 1.30502 1.31045 1.31493 1.32261 Alpha virt. eigenvalues -- 1.33473 1.34158 1.34792 1.35748 1.36332 Alpha virt. eigenvalues -- 1.38088 1.38366 1.39695 1.40211 1.40551 Alpha virt. eigenvalues -- 1.41151 1.42096 1.42439 1.43444 1.44871 Alpha virt. eigenvalues -- 1.45318 1.45792 1.46022 1.47022 1.47745 Alpha virt. eigenvalues -- 1.48015 1.48773 1.50158 1.50739 1.51142 Alpha virt. eigenvalues -- 1.52038 1.52733 1.53248 1.55282 1.56226 Alpha virt. eigenvalues -- 1.56791 1.57364 1.58032 1.58541 1.59282 Alpha virt. eigenvalues -- 1.59363 1.60398 1.60720 1.60897 1.62380 Alpha virt. eigenvalues -- 1.63046 1.63436 1.64827 1.65254 1.65825 Alpha virt. eigenvalues -- 1.66730 1.66985 1.67734 1.68140 1.69444 Alpha virt. eigenvalues -- 1.69733 1.70368 1.71133 1.71951 1.73209 Alpha virt. eigenvalues -- 1.73505 1.73837 1.74813 1.76275 1.77054 Alpha virt. eigenvalues -- 1.77768 1.78087 1.78956 1.79530 1.79760 Alpha virt. eigenvalues -- 1.80931 1.81728 1.82039 1.83564 1.84027 Alpha virt. eigenvalues -- 1.84955 1.85658 1.87160 1.87396 1.87862 Alpha virt. eigenvalues -- 1.88715 1.89643 1.90773 1.91543 1.92853 Alpha virt. eigenvalues -- 1.93348 1.94846 1.95832 1.96604 1.97696 Alpha virt. eigenvalues -- 1.98328 1.99691 2.00884 2.02194 2.02604 Alpha virt. eigenvalues -- 2.03513 2.03893 2.05633 2.06523 2.07315 Alpha virt. eigenvalues -- 2.08015 2.09267 2.09526 2.11161 2.11486 Alpha virt. eigenvalues -- 2.12530 2.14046 2.14291 2.15793 2.16810 Alpha virt. eigenvalues -- 2.17974 2.18920 2.20082 2.20928 2.21316 Alpha virt. eigenvalues -- 2.22903 2.24194 2.25147 2.25371 2.25881 Alpha virt. eigenvalues -- 2.28746 2.29467 2.30089 2.31381 2.32808 Alpha virt. eigenvalues -- 2.34140 2.36163 2.37145 2.38747 2.38950 Alpha virt. eigenvalues -- 2.40096 2.41803 2.42881 2.43096 2.46305 Alpha virt. eigenvalues -- 2.48245 2.49192 2.51469 2.53672 2.54856 Alpha virt. eigenvalues -- 2.55167 2.55879 2.59592 2.61000 2.63107 Alpha virt. eigenvalues -- 2.65092 2.67789 2.70213 2.70357 2.73161 Alpha virt. eigenvalues -- 2.74715 2.77684 2.81127 2.83599 2.90094 Alpha virt. eigenvalues -- 2.91079 2.92049 2.95099 2.98461 2.99121 Alpha virt. eigenvalues -- 3.00138 3.03837 3.05685 3.07541 3.09935 Alpha virt. eigenvalues -- 3.15248 3.16931 3.17561 3.22378 3.22921 Alpha virt. eigenvalues -- 3.23869 3.26154 3.27693 3.29563 3.29897 Alpha virt. eigenvalues -- 3.32280 3.33843 3.34142 3.34721 3.36079 Alpha virt. eigenvalues -- 3.39044 3.39911 3.41329 3.41755 3.43216 Alpha virt. eigenvalues -- 3.43467 3.45490 3.47008 3.47659 3.49121 Alpha virt. eigenvalues -- 3.49832 3.51985 3.52828 3.54579 3.54814 Alpha virt. eigenvalues -- 3.56667 3.57011 3.58396 3.60157 3.60528 Alpha virt. eigenvalues -- 3.61697 3.62140 3.62715 3.63349 3.63606 Alpha virt. eigenvalues -- 3.65330 3.66277 3.67311 3.68542 3.69221 Alpha virt. eigenvalues -- 3.70014 3.71634 3.72940 3.73529 3.74653 Alpha virt. eigenvalues -- 3.76037 3.76725 3.77678 3.78478 3.79631 Alpha virt. eigenvalues -- 3.80484 3.81422 3.82612 3.83302 3.83597 Alpha virt. eigenvalues -- 3.85702 3.86736 3.87401 3.89028 3.89696 Alpha virt. eigenvalues -- 3.90702 3.92028 3.94385 3.95259 3.97906 Alpha virt. eigenvalues -- 3.98301 3.98443 3.99754 4.02249 4.03579 Alpha virt. eigenvalues -- 4.03802 4.04627 4.05534 4.07931 4.09214 Alpha virt. eigenvalues -- 4.10656 4.10744 4.12966 4.14393 4.14442 Alpha virt. eigenvalues -- 4.16953 4.18239 4.18704 4.19734 4.19901 Alpha virt. eigenvalues -- 4.21825 4.23749 4.24350 4.25763 4.27098 Alpha virt. eigenvalues -- 4.27610 4.28454 4.30511 4.30884 4.33768 Alpha virt. eigenvalues -- 4.35533 4.37583 4.38402 4.41290 4.41714 Alpha virt. eigenvalues -- 4.44832 4.46274 4.46755 4.47982 4.48491 Alpha virt. eigenvalues -- 4.50199 4.52230 4.54205 4.54928 4.56712 Alpha virt. eigenvalues -- 4.58301 4.59515 4.60705 4.62636 4.62855 Alpha virt. eigenvalues -- 4.64112 4.66570 4.67132 4.69041 4.69854 Alpha virt. eigenvalues -- 4.71243 4.71551 4.74505 4.75709 4.76790 Alpha virt. eigenvalues -- 4.77503 4.79719 4.81141 4.82532 4.83065 Alpha virt. eigenvalues -- 4.85685 4.87968 4.89605 4.91105 4.91439 Alpha virt. eigenvalues -- 4.93862 4.95090 4.96740 4.98372 5.01524 Alpha virt. eigenvalues -- 5.02544 5.04100 5.05386 5.06424 5.06609 Alpha virt. eigenvalues -- 5.08372 5.09346 5.12165 5.13152 5.15304 Alpha virt. eigenvalues -- 5.15917 5.16422 5.17517 5.18253 5.19455 Alpha virt. eigenvalues -- 5.21010 5.24395 5.25838 5.26055 5.29246 Alpha virt. eigenvalues -- 5.30263 5.30939 5.32390 5.33917 5.35708 Alpha virt. eigenvalues -- 5.36572 5.36759 5.37752 5.40148 5.41511 Alpha virt. eigenvalues -- 5.42867 5.43919 5.46996 5.50286 5.52352 Alpha virt. eigenvalues -- 5.53343 5.57449 5.58863 5.60650 5.62000 Alpha virt. eigenvalues -- 5.64064 5.67771 5.68363 5.70336 5.74812 Alpha virt. eigenvalues -- 5.79034 5.81351 5.83610 5.85551 5.86262 Alpha virt. eigenvalues -- 5.89968 5.91102 5.93994 5.96262 5.98370 Alpha virt. eigenvalues -- 5.99407 6.01987 6.04998 6.10119 6.12882 Alpha virt. eigenvalues -- 6.14336 6.18694 6.31686 6.35818 6.38545 Alpha virt. eigenvalues -- 6.38825 6.48592 6.50116 6.53064 6.59079 Alpha virt. eigenvalues -- 6.61308 6.64862 6.66441 6.69076 6.71116 Alpha virt. eigenvalues -- 6.73845 6.75830 6.77776 6.79710 6.87183 Alpha virt. eigenvalues -- 6.93505 7.04929 7.09823 7.10047 7.12735 Alpha virt. eigenvalues -- 7.16073 7.20148 7.29247 7.40464 7.51341 Alpha virt. eigenvalues -- 7.51848 7.73263 7.86964 8.02873 8.18006 Alpha virt. eigenvalues -- 8.50366 14.74096 15.87400 16.98947 17.44332 Alpha virt. eigenvalues -- 17.60693 18.18882 18.21137 19.52329 Beta occ. eigenvalues -- -19.30638 -19.29252 -10.34909 -10.29742 -10.29655 Beta occ. eigenvalues -- -10.28993 -10.27770 -10.27333 -1.22213 -0.98105 Beta occ. eigenvalues -- -0.90886 -0.85213 -0.79373 -0.78078 -0.70623 Beta occ. eigenvalues -- -0.64871 -0.59081 -0.57028 -0.55671 -0.53861 Beta occ. eigenvalues -- -0.52822 -0.50236 -0.49578 -0.47228 -0.46970 Beta occ. eigenvalues -- -0.45738 -0.44545 -0.44115 -0.42596 -0.40975 Beta occ. eigenvalues -- -0.35650 -0.33768 Beta virt. eigenvalues -- -0.04125 0.02922 0.03566 0.03872 0.04169 Beta virt. eigenvalues -- 0.05357 0.05614 0.05667 0.06128 0.06549 Beta virt. eigenvalues -- 0.07574 0.08069 0.08388 0.08553 0.10555 Beta virt. eigenvalues -- 0.10936 0.11218 0.11973 0.12283 0.12493 Beta virt. eigenvalues -- 0.12660 0.13290 0.13655 0.13831 0.14345 Beta virt. eigenvalues -- 0.14818 0.14901 0.15604 0.16283 0.16541 Beta virt. eigenvalues -- 0.16662 0.17124 0.17399 0.18507 0.19035 Beta virt. eigenvalues -- 0.19427 0.20435 0.20711 0.21927 0.22668 Beta virt. eigenvalues -- 0.23085 0.23216 0.23557 0.24457 0.24876 Beta virt. eigenvalues -- 0.25381 0.26100 0.26646 0.26878 0.27856 Beta virt. eigenvalues -- 0.27929 0.28087 0.28377 0.29030 0.29865 Beta virt. eigenvalues -- 0.30086 0.30670 0.30882 0.31550 0.31946 Beta virt. eigenvalues -- 0.32410 0.33204 0.33583 0.34013 0.34329 Beta virt. eigenvalues -- 0.35161 0.35742 0.36574 0.36766 0.37295 Beta virt. eigenvalues -- 0.37666 0.37933 0.38648 0.39200 0.39760 Beta virt. eigenvalues -- 0.40017 0.40346 0.40946 0.41304 0.41676 Beta virt. eigenvalues -- 0.41984 0.41999 0.42878 0.43534 0.43690 Beta virt. eigenvalues -- 0.43986 0.44708 0.44776 0.45081 0.45825 Beta virt. eigenvalues -- 0.46301 0.46413 0.46969 0.47115 0.48166 Beta virt. eigenvalues -- 0.48617 0.49024 0.49599 0.49765 0.51156 Beta virt. eigenvalues -- 0.51293 0.52138 0.52696 0.53259 0.54051 Beta virt. eigenvalues -- 0.54619 0.54706 0.55027 0.55672 0.55835 Beta virt. eigenvalues -- 0.56371 0.56953 0.57671 0.57935 0.58868 Beta virt. eigenvalues -- 0.59378 0.59994 0.60129 0.60926 0.61097 Beta virt. eigenvalues -- 0.61328 0.62471 0.63424 0.63690 0.63979 Beta virt. eigenvalues -- 0.64374 0.65380 0.65920 0.67013 0.67647 Beta virt. eigenvalues -- 0.68292 0.68855 0.68993 0.70419 0.71118 Beta virt. eigenvalues -- 0.71950 0.72377 0.73712 0.74338 0.74920 Beta virt. eigenvalues -- 0.75923 0.76864 0.77588 0.78107 0.78353 Beta virt. eigenvalues -- 0.78953 0.79586 0.80040 0.80228 0.81284 Beta virt. eigenvalues -- 0.82126 0.82553 0.83387 0.84011 0.84880 Beta virt. eigenvalues -- 0.85729 0.86419 0.86525 0.87401 0.87933 Beta virt. eigenvalues -- 0.88276 0.89462 0.89993 0.91013 0.91356 Beta virt. eigenvalues -- 0.92004 0.92577 0.92818 0.93432 0.93988 Beta virt. eigenvalues -- 0.94498 0.95300 0.96000 0.96608 0.97404 Beta virt. eigenvalues -- 0.98490 0.98698 0.99657 1.00052 1.00452 Beta virt. eigenvalues -- 1.01262 1.01752 1.02171 1.02816 1.04331 Beta virt. eigenvalues -- 1.04511 1.04811 1.05314 1.05655 1.07327 Beta virt. eigenvalues -- 1.08321 1.08801 1.09068 1.09291 1.09837 Beta virt. eigenvalues -- 1.10552 1.11151 1.11645 1.12500 1.12724 Beta virt. eigenvalues -- 1.13523 1.14658 1.15499 1.15988 1.16968 Beta virt. eigenvalues -- 1.17362 1.17572 1.18736 1.20517 1.20767 Beta virt. eigenvalues -- 1.21363 1.22527 1.22542 1.23461 1.24091 Beta virt. eigenvalues -- 1.24208 1.24465 1.25792 1.26731 1.27508 Beta virt. eigenvalues -- 1.28231 1.29707 1.30578 1.31143 1.31580 Beta virt. eigenvalues -- 1.32331 1.33533 1.34200 1.34830 1.35825 Beta virt. eigenvalues -- 1.36436 1.38151 1.38407 1.39776 1.40254 Beta virt. eigenvalues -- 1.40597 1.41244 1.42135 1.42524 1.43488 Beta virt. eigenvalues -- 1.44885 1.45396 1.45855 1.46173 1.47108 Beta virt. eigenvalues -- 1.47780 1.48124 1.48935 1.50228 1.50937 Beta virt. eigenvalues -- 1.51222 1.52196 1.52841 1.53339 1.55551 Beta virt. eigenvalues -- 1.56298 1.56817 1.57446 1.58149 1.58885 Beta virt. eigenvalues -- 1.59425 1.59580 1.60463 1.60817 1.61045 Beta virt. eigenvalues -- 1.62491 1.63114 1.63576 1.64996 1.65388 Beta virt. eigenvalues -- 1.66023 1.66782 1.67114 1.67827 1.68371 Beta virt. eigenvalues -- 1.69614 1.69822 1.70546 1.71242 1.72103 Beta virt. eigenvalues -- 1.73671 1.73781 1.73980 1.75043 1.76380 Beta virt. eigenvalues -- 1.77305 1.77892 1.78153 1.79164 1.79650 Beta virt. eigenvalues -- 1.79878 1.81076 1.81852 1.82192 1.83660 Beta virt. eigenvalues -- 1.84202 1.85084 1.85758 1.87497 1.87589 Beta virt. eigenvalues -- 1.88092 1.88827 1.89764 1.90916 1.91610 Beta virt. eigenvalues -- 1.92963 1.93645 1.94978 1.95919 1.96694 Beta virt. eigenvalues -- 1.97919 1.98528 1.99861 2.01114 2.02317 Beta virt. eigenvalues -- 2.02813 2.03582 2.04076 2.05747 2.06686 Beta virt. eigenvalues -- 2.07563 2.08095 2.09425 2.09951 2.11287 Beta virt. eigenvalues -- 2.11711 2.12765 2.14283 2.14463 2.16214 Beta virt. eigenvalues -- 2.16896 2.18127 2.19148 2.20233 2.21259 Beta virt. eigenvalues -- 2.21443 2.23202 2.24484 2.25272 2.25471 Beta virt. eigenvalues -- 2.26177 2.28948 2.29691 2.30320 2.31578 Beta virt. eigenvalues -- 2.33033 2.34286 2.36513 2.37293 2.38977 Beta virt. eigenvalues -- 2.39163 2.40202 2.42090 2.43037 2.43255 Beta virt. eigenvalues -- 2.46492 2.48431 2.49450 2.51769 2.53807 Beta virt. eigenvalues -- 2.55194 2.55568 2.56471 2.59965 2.61162 Beta virt. eigenvalues -- 2.63283 2.65395 2.68020 2.70415 2.70614 Beta virt. eigenvalues -- 2.73623 2.74992 2.77979 2.81462 2.83856 Beta virt. eigenvalues -- 2.90408 2.91432 2.92325 2.95414 2.98778 Beta virt. eigenvalues -- 2.99505 3.00453 3.04628 3.05953 3.07892 Beta virt. eigenvalues -- 3.10079 3.15469 3.17206 3.17841 3.22620 Beta virt. eigenvalues -- 3.23244 3.24096 3.26527 3.27920 3.30094 Beta virt. eigenvalues -- 3.30478 3.32654 3.34191 3.34435 3.34980 Beta virt. eigenvalues -- 3.36398 3.39423 3.40289 3.41611 3.42121 Beta virt. eigenvalues -- 3.43420 3.43647 3.45884 3.47393 3.47941 Beta virt. eigenvalues -- 3.49461 3.50189 3.52255 3.53239 3.54710 Beta virt. eigenvalues -- 3.55227 3.56952 3.57233 3.59019 3.60335 Beta virt. eigenvalues -- 3.60853 3.61914 3.62290 3.62983 3.63704 Beta virt. eigenvalues -- 3.63938 3.65828 3.66523 3.67668 3.68745 Beta virt. eigenvalues -- 3.69499 3.70969 3.71775 3.73154 3.73938 Beta virt. eigenvalues -- 3.74780 3.76286 3.76907 3.77831 3.79018 Beta virt. eigenvalues -- 3.79803 3.80631 3.81590 3.82871 3.83516 Beta virt. eigenvalues -- 3.83936 3.86022 3.86942 3.87816 3.89315 Beta virt. eigenvalues -- 3.90002 3.91145 3.92288 3.94593 3.95546 Beta virt. eigenvalues -- 3.98042 3.98708 3.98969 3.99979 4.02612 Beta virt. eigenvalues -- 4.03699 4.03954 4.04736 4.05761 4.08331 Beta virt. eigenvalues -- 4.09345 4.10835 4.11304 4.13133 4.14561 Beta virt. eigenvalues -- 4.14921 4.17237 4.18499 4.18883 4.20129 Beta virt. eigenvalues -- 4.20358 4.22124 4.23934 4.24650 4.26363 Beta virt. eigenvalues -- 4.27283 4.27790 4.28552 4.30704 4.31009 Beta virt. eigenvalues -- 4.34050 4.35796 4.37825 4.38598 4.41339 Beta virt. eigenvalues -- 4.41944 4.45070 4.46486 4.46916 4.48166 Beta virt. eigenvalues -- 4.48773 4.50295 4.52293 4.54332 4.55163 Beta virt. eigenvalues -- 4.56755 4.58406 4.59929 4.60787 4.62800 Beta virt. eigenvalues -- 4.63025 4.64195 4.66643 4.67270 4.69202 Beta virt. eigenvalues -- 4.70023 4.71478 4.71708 4.74823 4.76113 Beta virt. eigenvalues -- 4.76950 4.77610 4.79819 4.81316 4.82965 Beta virt. eigenvalues -- 4.83247 4.85844 4.88155 4.89931 4.91279 Beta virt. eigenvalues -- 4.91666 4.94162 4.95201 4.96946 4.98530 Beta virt. eigenvalues -- 5.01629 5.02636 5.04276 5.05604 5.06506 Beta virt. eigenvalues -- 5.06842 5.08496 5.09432 5.12354 5.13279 Beta virt. eigenvalues -- 5.15378 5.16130 5.16635 5.17616 5.18757 Beta virt. eigenvalues -- 5.19853 5.21341 5.24579 5.26009 5.26229 Beta virt. eigenvalues -- 5.29558 5.30439 5.31211 5.32672 5.34049 Beta virt. eigenvalues -- 5.35885 5.36762 5.36952 5.38035 5.40222 Beta virt. eigenvalues -- 5.41777 5.43272 5.44109 5.47211 5.50454 Beta virt. eigenvalues -- 5.52657 5.53425 5.57526 5.58973 5.60751 Beta virt. eigenvalues -- 5.62499 5.64357 5.67981 5.68602 5.70798 Beta virt. eigenvalues -- 5.75215 5.80184 5.81906 5.83782 5.85788 Beta virt. eigenvalues -- 5.86487 5.90097 5.91193 5.94265 5.96549 Beta virt. eigenvalues -- 5.98740 5.99578 6.02083 6.05104 6.10171 Beta virt. eigenvalues -- 6.13189 6.14501 6.19372 6.31958 6.36253 Beta virt. eigenvalues -- 6.39182 6.39464 6.49375 6.50796 6.53911 Beta virt. eigenvalues -- 6.59182 6.61970 6.65434 6.66832 6.69371 Beta virt. eigenvalues -- 6.71869 6.74067 6.77209 6.77977 6.80056 Beta virt. eigenvalues -- 6.87650 6.95530 7.05443 7.10488 7.11358 Beta virt. eigenvalues -- 7.14828 7.17432 7.21399 7.31160 7.42244 Beta virt. eigenvalues -- 7.52417 7.52895 7.75127 7.88009 8.04874 Beta virt. eigenvalues -- 8.19834 8.50909 14.75401 15.87698 16.99608 Beta virt. eigenvalues -- 17.44387 17.60865 18.19002 18.21409 19.52346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.598532 0.359722 0.449393 0.493277 -0.482429 -0.021720 2 H 0.359722 0.375534 -0.010604 0.002734 0.056198 -0.010043 3 H 0.449393 -0.010604 0.390716 -0.003246 -0.109626 -0.053546 4 H 0.493277 0.002734 -0.003246 0.397790 -0.077899 0.029038 5 C -0.482429 0.056198 -0.109626 -0.077899 6.253126 -0.306696 6 C -0.021720 -0.010043 -0.053546 0.029038 -0.306696 6.275137 7 H 0.041128 0.004325 -0.000835 0.006993 -0.071693 0.457879 8 H 0.005286 -0.010859 0.003636 -0.002987 -0.003248 0.293134 9 C -0.044030 0.003981 -0.007810 0.000163 0.042086 0.064964 10 H 0.000736 0.000359 -0.001238 -0.000052 -0.015305 -0.053282 11 H 0.019780 -0.001168 -0.012495 0.002355 -0.036556 0.012051 12 C -0.023409 0.000497 -0.003059 -0.000677 0.025755 0.062362 13 H 0.002065 0.000010 0.001856 -0.000109 0.004837 0.001808 14 H -0.003849 -0.000037 -0.000797 -0.000253 -0.008188 0.011016 15 H -0.007088 -0.001220 -0.008453 0.002421 0.003346 0.006329 16 C -0.126816 -0.022564 0.026418 -0.044009 -0.750926 -0.041039 17 H 0.002139 -0.000840 0.002134 -0.004801 -0.085845 -0.037863 18 H -0.013108 -0.003898 0.000812 -0.000216 -0.052319 0.010809 19 H -0.027837 -0.001551 -0.000947 -0.013953 -0.060764 -0.004740 20 O 0.120056 -0.010735 0.022265 -0.007136 -0.560613 0.168346 21 O -0.048068 0.000184 -0.022385 -0.000354 -0.046644 0.021581 7 8 9 10 11 12 1 C 0.041128 0.005286 -0.044030 0.000736 0.019780 -0.023409 2 H 0.004325 -0.010859 0.003981 0.000359 -0.001168 0.000497 3 H -0.000835 0.003636 -0.007810 -0.001238 -0.012495 -0.003059 4 H 0.006993 -0.002987 0.000163 -0.000052 0.002355 -0.000677 5 C -0.071693 -0.003248 0.042086 -0.015305 -0.036556 0.025755 6 C 0.457879 0.293134 0.064964 -0.053282 0.012051 0.062362 7 H 0.499517 -0.059462 -0.015072 0.000333 -0.007632 -0.027248 8 H -0.059462 0.591682 -0.148023 -0.027415 0.004284 0.012166 9 C -0.015072 -0.148023 5.582977 0.454303 0.434725 0.079475 10 H 0.000333 -0.027415 0.454303 0.463269 -0.006631 -0.088122 11 H -0.007632 0.004284 0.434725 -0.006631 0.405267 0.003830 12 C -0.027248 0.012166 0.079475 -0.088122 0.003830 5.900380 13 H 0.001736 -0.001803 -0.053479 -0.009705 -0.007571 0.465719 14 H -0.002121 0.001100 -0.022952 -0.008076 0.000862 0.450183 15 H -0.007177 0.004102 0.005771 0.008849 0.001976 0.053138 16 C -0.139823 0.021965 0.007128 0.001188 0.000564 0.004931 17 H -0.030765 0.000156 0.003779 -0.000190 0.000776 0.000694 18 H -0.005573 -0.005911 0.004692 0.000072 -0.000126 0.000806 19 H -0.006454 0.004811 0.000112 0.000233 0.000179 0.000631 20 O 0.013530 -0.000133 -0.012869 -0.000902 -0.004602 0.074351 21 O -0.014403 0.001294 0.020363 0.002979 0.015551 -0.225479 13 14 15 16 17 18 1 C 0.002065 -0.003849 -0.007088 -0.126816 0.002139 -0.013108 2 H 0.000010 -0.000037 -0.001220 -0.022564 -0.000840 -0.003898 3 H 0.001856 -0.000797 -0.008453 0.026418 0.002134 0.000812 4 H -0.000109 -0.000253 0.002421 -0.044009 -0.004801 -0.000216 5 C 0.004837 -0.008188 0.003346 -0.750926 -0.085845 -0.052319 6 C 0.001808 0.011016 0.006329 -0.041039 -0.037863 0.010809 7 H 0.001736 -0.002121 -0.007177 -0.139823 -0.030765 -0.005573 8 H -0.001803 0.001100 0.004102 0.021965 0.000156 -0.005911 9 C -0.053479 -0.022952 0.005771 0.007128 0.003779 0.004692 10 H -0.009705 -0.008076 0.008849 0.001188 -0.000190 0.000072 11 H -0.007571 0.000862 0.001976 0.000564 0.000776 -0.000126 12 C 0.465719 0.450183 0.053138 0.004931 0.000694 0.000806 13 H 0.447417 0.008574 -0.062603 0.000464 -0.000214 0.000238 14 H 0.008574 0.356793 -0.014682 0.003800 -0.000214 0.000309 15 H -0.062603 -0.014682 0.441168 0.002661 0.000147 0.000330 16 C 0.000464 0.003800 0.002661 7.147951 0.481978 0.441993 17 H -0.000214 -0.000214 0.000147 0.481978 0.397640 -0.002318 18 H 0.000238 0.000309 0.000330 0.441993 -0.002318 0.357337 19 H 0.000009 0.000126 0.000254 0.435183 0.011710 -0.004102 20 O 0.011077 0.006213 -0.000847 0.033845 0.026595 -0.007401 21 O -0.049102 -0.012397 0.120287 0.005475 -0.003244 0.001914 19 20 21 1 C -0.027837 0.120056 -0.048068 2 H -0.001551 -0.010735 0.000184 3 H -0.000947 0.022265 -0.022385 4 H -0.013953 -0.007136 -0.000354 5 C -0.060764 -0.560613 -0.046644 6 C -0.004740 0.168346 0.021581 7 H -0.006454 0.013530 -0.014403 8 H 0.004811 -0.000133 0.001294 9 C 0.000112 -0.012869 0.020363 10 H 0.000233 -0.000902 0.002979 11 H 0.000179 -0.004602 0.015551 12 C 0.000631 0.074351 -0.225479 13 H 0.000009 0.011077 -0.049102 14 H 0.000126 0.006213 -0.012397 15 H 0.000254 -0.000847 0.120287 16 C 0.435183 0.033845 0.005475 17 H 0.011710 0.026595 -0.003244 18 H -0.004102 -0.007401 0.001914 19 H 0.383891 0.023631 -0.002836 20 O 0.023631 9.032515 -0.331486 21 O -0.002836 -0.331486 9.079819 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000315 -0.000825 0.001452 -0.001180 -0.011926 0.010627 2 H -0.000825 -0.000004 -0.001137 0.000398 0.001497 -0.000084 3 H 0.001452 -0.001137 0.003823 -0.000457 -0.001410 -0.000633 4 H -0.001180 0.000398 -0.000457 0.000633 0.001214 0.000805 5 C -0.011926 0.001497 -0.001410 0.001214 0.035121 -0.008686 6 C 0.010627 -0.000084 -0.000633 0.000805 -0.008686 0.028598 7 H -0.001545 -0.000169 0.000514 0.000321 0.003684 0.002736 8 H -0.000325 -0.000053 -0.000847 -0.000341 -0.009248 0.000188 9 C 0.000713 -0.000284 -0.000416 0.000040 0.002674 0.002810 10 H 0.000691 -0.000014 0.000316 0.000002 0.001476 -0.003038 11 H 0.001979 0.000176 -0.001633 -0.000095 -0.007267 0.005616 12 C -0.010267 0.000001 0.002339 0.000197 0.022910 0.005443 13 H -0.001398 -0.000131 0.000959 0.000059 0.005756 0.000543 14 H 0.000118 0.000011 0.000112 0.000019 0.001905 0.000988 15 H 0.004102 0.000033 -0.000582 -0.000470 -0.012005 -0.003071 16 C 0.000166 0.000329 0.000107 -0.000448 -0.002249 -0.001108 17 H 0.000011 0.000044 -0.000013 -0.000055 -0.000171 0.000210 18 H 0.000873 -0.000267 0.000086 -0.000299 -0.001748 -0.003322 19 H -0.000034 -0.000020 -0.000067 0.000023 -0.002311 0.000770 20 O -0.005114 -0.000639 0.001872 -0.000840 0.001135 -0.002326 21 O 0.010433 0.000687 -0.005807 -0.000125 -0.013863 -0.002201 7 8 9 10 11 12 1 C -0.001545 -0.000325 0.000713 0.000691 0.001979 -0.010267 2 H -0.000169 -0.000053 -0.000284 -0.000014 0.000176 0.000001 3 H 0.000514 -0.000847 -0.000416 0.000316 -0.001633 0.002339 4 H 0.000321 -0.000341 0.000040 0.000002 -0.000095 0.000197 5 C 0.003684 -0.009248 0.002674 0.001476 -0.007267 0.022910 6 C 0.002736 0.000188 0.002810 -0.003038 0.005616 0.005443 7 H 0.016724 -0.012140 0.001083 -0.000024 -0.001737 0.003717 8 H -0.012140 0.005223 0.001215 0.000015 0.003157 -0.001905 9 C 0.001083 0.001215 -0.017934 0.017246 -0.003241 -0.057505 10 H -0.000024 0.000015 0.017246 0.023360 -0.002969 -0.008005 11 H -0.001737 0.003157 -0.003241 -0.002969 0.010507 -0.008481 12 C 0.003717 -0.001905 -0.057505 -0.008005 -0.008481 0.865537 13 H 0.003004 -0.001689 0.004475 -0.000347 -0.003096 0.029893 14 H 0.000732 -0.000203 -0.000830 -0.000651 -0.000180 0.010783 15 H -0.007560 0.005273 0.004858 0.000636 0.003814 -0.043652 16 C -0.001435 0.001806 -0.000175 -0.000184 0.000002 -0.001179 17 H -0.000101 0.000077 0.000164 -0.000008 0.000076 -0.000419 18 H -0.001137 0.002120 0.000324 -0.000025 0.000053 0.000180 19 H -0.000291 0.000257 0.000182 -0.000016 0.000022 -0.000272 20 O 0.006559 -0.001995 -0.004703 -0.000460 -0.001883 0.041632 21 O -0.008684 0.004441 0.011597 0.001108 0.006885 -0.161563 13 14 15 16 17 18 1 C -0.001398 0.000118 0.004102 0.000166 0.000011 0.000873 2 H -0.000131 0.000011 0.000033 0.000329 0.000044 -0.000267 3 H 0.000959 0.000112 -0.000582 0.000107 -0.000013 0.000086 4 H 0.000059 0.000019 -0.000470 -0.000448 -0.000055 -0.000299 5 C 0.005756 0.001905 -0.012005 -0.002249 -0.000171 -0.001748 6 C 0.000543 0.000988 -0.003071 -0.001108 0.000210 -0.003322 7 H 0.003004 0.000732 -0.007560 -0.001435 -0.000101 -0.001137 8 H -0.001689 -0.000203 0.005273 0.001806 0.000077 0.002120 9 C 0.004475 -0.000830 0.004858 -0.000175 0.000164 0.000324 10 H -0.000347 -0.000651 0.000636 -0.000184 -0.000008 -0.000025 11 H -0.003096 -0.000180 0.003814 0.000002 0.000076 0.000053 12 C 0.029893 0.010783 -0.043652 -0.001179 -0.000419 0.000180 13 H -0.011000 0.000146 -0.010282 0.000147 -0.000111 0.000089 14 H 0.000146 -0.024996 0.001919 -0.000034 0.000041 -0.000057 15 H -0.010282 0.001919 -0.099260 -0.000858 0.000158 0.000006 16 C 0.000147 -0.000034 -0.000858 -0.000463 0.000015 0.000707 17 H -0.000111 0.000041 0.000158 0.000015 -0.000255 0.000521 18 H 0.000089 -0.000057 0.000006 0.000707 0.000521 -0.000119 19 H -0.000004 -0.000024 0.000177 -0.000236 -0.000723 0.001314 20 O 0.006587 -0.000256 -0.015760 0.000661 -0.000027 0.001026 21 O -0.027660 -0.002009 0.026347 0.004404 0.000257 0.000049 19 20 21 1 C -0.000034 -0.005114 0.010433 2 H -0.000020 -0.000639 0.000687 3 H -0.000067 0.001872 -0.005807 4 H 0.000023 -0.000840 -0.000125 5 C -0.002311 0.001135 -0.013863 6 C 0.000770 -0.002326 -0.002201 7 H -0.000291 0.006559 -0.008684 8 H 0.000257 -0.001995 0.004441 9 C 0.000182 -0.004703 0.011597 10 H -0.000016 -0.000460 0.001108 11 H 0.000022 -0.001883 0.006885 12 C -0.000272 0.041632 -0.161563 13 H -0.000004 0.006587 -0.027660 14 H -0.000024 -0.000256 -0.002009 15 H 0.000177 -0.015760 0.026347 16 C -0.000236 0.000661 0.004404 17 H -0.000723 -0.000027 0.000257 18 H 0.001314 0.001026 0.000049 19 H 0.000257 0.000720 0.000625 20 O 0.000720 0.080322 -0.050105 21 O 0.000625 -0.050105 0.591582 Mulliken charges and spin densities: 1 2 1 C -1.293759 -0.001135 2 H 0.269975 -0.000450 3 H 0.337811 -0.001424 4 H 0.220922 -0.000600 5 C 2.283403 0.006489 6 C -0.885525 0.034867 7 H 0.362818 0.004250 8 H 0.316226 -0.004976 9 C -0.400284 -0.037706 10 H 0.278598 0.029110 11 H 0.174581 0.001704 12 C -0.766923 0.689385 13 H 0.238775 -0.004062 14 H 0.234588 -0.012467 15 H 0.451291 -0.146178 16 C -1.490368 -0.000025 17 H 0.238547 -0.000310 18 H 0.275659 0.000375 19 H 0.262413 0.000348 20 O -0.595699 0.056406 21 O -0.513048 0.386397 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.465050 -0.003609 5 C 2.283403 0.006489 6 C -0.206481 0.034142 9 C 0.052894 -0.006892 12 C -0.293560 0.672856 16 C -0.713750 0.000388 20 O -0.595699 0.056406 21 O -0.061757 0.240219 Electronic spatial extent (au): = 1012.2904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4854 Y= -2.8424 Z= 0.5034 Tot= 2.9271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4175 YY= -55.0415 ZZ= -50.9139 XY= 0.0388 XZ= -0.5279 YZ= 0.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3734 YY= -4.2505 ZZ= -0.1229 XY= 0.0388 XZ= -0.5279 YZ= 0.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7413 YYY= -1.0413 ZZZ= -3.3637 XYY= -1.6007 XXY= 5.1583 XXZ= 0.1562 XZZ= 1.6272 YZZ= 1.8983 YYZ= 1.4636 XYZ= -0.2775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.7897 YYYY= -369.4865 ZZZZ= -248.5122 XXXY= 3.8445 XXXZ= 4.5854 YYYX= -2.5596 YYYZ= -2.4666 ZZZX= 1.9321 ZZZY= 0.3741 XXYY= -178.9954 XXZZ= -165.2484 YYZZ= -103.8256 XXYZ= 0.3852 YYXZ= -2.6861 ZZXY= 1.4215 N-N= 4.275370589894D+02 E-N=-1.757463066053D+03 KE= 3.844356012403D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00012 0.13143 0.04690 0.04384 2 H(1) -0.00011 -0.50912 -0.18167 -0.16982 3 H(1) -0.00003 -0.13599 -0.04853 -0.04536 4 H(1) 0.00009 0.40831 0.14569 0.13620 5 C(13) -0.00086 -0.96203 -0.34328 -0.32090 6 C(13) 0.01901 21.36802 7.62464 7.12760 7 H(1) -0.00020 -0.87521 -0.31229 -0.29194 8 H(1) 0.00011 0.50944 0.18178 0.16993 9 C(13) -0.01415 -15.90308 -5.67462 -5.30470 10 H(1) 0.01543 68.98740 24.61642 23.01172 11 H(1) 0.00230 10.28917 3.67143 3.43210 12 C(13) 0.08574 96.38644 34.39308 32.15106 13 H(1) -0.00471 -21.04843 -7.51060 -7.02100 14 H(1) -0.00442 -19.73546 -7.04210 -6.58304 15 H(1) -0.02689 -120.17647 -42.88195 -40.08656 16 C(13) -0.00098 -1.10025 -0.39260 -0.36700 17 H(1) -0.00002 -0.09287 -0.03314 -0.03098 18 H(1) -0.00006 -0.26237 -0.09362 -0.08752 19 H(1) 0.00016 0.72276 0.25790 0.24109 20 O(17) 0.01283 -7.77521 -2.77439 -2.59353 21 O(17) 0.03522 -21.34825 -7.61759 -7.12101 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000944 -0.001575 0.000631 2 Atom 0.000806 -0.000368 -0.000438 3 Atom -0.001490 -0.002149 0.003639 4 Atom 0.002963 -0.002518 -0.000444 5 Atom 0.004801 0.000913 -0.005714 6 Atom 0.000621 0.007480 -0.008101 7 Atom 0.000046 0.002125 -0.002171 8 Atom 0.000862 0.002565 -0.003427 9 Atom -0.008846 0.023504 -0.014658 10 Atom -0.003041 0.009920 -0.006879 11 Atom -0.004804 0.000118 0.004687 12 Atom 0.032176 0.306112 -0.338288 13 Atom 0.031683 -0.008174 -0.023509 14 Atom -0.028698 -0.020062 0.048760 15 Atom 0.085321 0.031464 -0.116786 16 Atom 0.001888 0.000512 -0.002400 17 Atom 0.001689 -0.000601 -0.001088 18 Atom 0.001495 -0.000047 -0.001448 19 Atom 0.003447 -0.001396 -0.002051 20 Atom 0.196573 -0.037018 -0.159555 21 Atom 0.429604 0.232242 -0.661846 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002620 -0.005219 -0.001966 2 Atom 0.001638 -0.002140 -0.001509 3 Atom 0.001170 -0.005175 -0.004057 4 Atom 0.001168 -0.003858 -0.000994 5 Atom 0.006200 -0.001014 -0.001761 6 Atom 0.010850 0.003201 0.005449 7 Atom 0.004054 0.003454 0.004328 8 Atom 0.003449 -0.000660 -0.000733 9 Atom -0.003510 -0.002224 -0.005062 10 Atom -0.000644 -0.002224 -0.003289 11 Atom 0.000898 -0.004018 -0.009531 12 Atom -0.520974 -0.110970 0.145713 13 Atom 0.004538 0.032564 0.022617 14 Atom -0.022570 -0.004284 0.001397 15 Atom -0.173300 -0.041596 0.036795 16 Atom 0.002001 0.000548 0.000730 17 Atom 0.001868 0.002100 0.001378 18 Atom 0.001751 0.000142 0.000159 19 Atom 0.001475 0.000637 0.000243 20 Atom -0.222740 -0.144879 0.036200 21 Atom -1.244565 -0.569664 0.540667 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.607 -0.217 -0.202 0.7258 -0.2078 0.6558 1 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.0939 0.9145 0.3937 Bcc 0.0072 0.968 0.345 0.323 0.6815 0.3473 -0.6442 Baa -0.0021 -1.131 -0.403 -0.377 0.4400 0.3134 0.8415 2 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 -0.5771 0.8167 -0.0024 Bcc 0.0036 1.942 0.693 0.648 0.6880 0.4846 -0.5402 Baa -0.0054 -2.877 -1.027 -0.960 0.6276 0.5096 0.5885 3 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.6247 0.7808 -0.0099 Bcc 0.0084 4.496 1.604 1.500 -0.4645 -0.3615 0.8084 Baa -0.0031 -1.647 -0.588 -0.549 0.3733 0.5456 0.7504 4 H(1) Bbb -0.0027 -1.425 -0.508 -0.475 -0.4305 0.8183 -0.3808 Bcc 0.0058 3.072 1.096 1.025 0.8218 0.1809 -0.5403 Baa -0.0062 -0.832 -0.297 -0.277 -0.0882 0.3113 0.9462 5 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 -0.5994 0.7421 -0.3000 Bcc 0.0096 1.286 0.459 0.429 0.7956 0.5936 -0.1211 Baa -0.0098 -1.319 -0.471 -0.440 0.0555 -0.3313 0.9419 6 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.8211 -0.5216 -0.2318 Bcc 0.0170 2.282 0.814 0.761 0.5681 0.7862 0.2431 Baa -0.0051 -2.733 -0.975 -0.912 -0.3141 -0.3511 0.8821 7 H(1) Bbb -0.0031 -1.653 -0.590 -0.551 0.7784 -0.6271 0.0276 Bcc 0.0082 4.386 1.565 1.463 0.5435 0.6953 0.4702 Baa -0.0035 -1.889 -0.674 -0.630 0.0997 0.0629 0.9930 8 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.7833 -0.6204 -0.0394 Bcc 0.0054 2.869 1.024 0.957 0.6136 0.7818 -0.1111 Baa -0.0163 -2.187 -0.780 -0.730 0.3463 0.1483 0.9263 9 C(13) Bbb -0.0082 -1.097 -0.391 -0.366 0.9332 0.0465 -0.3563 Bcc 0.0245 3.284 1.172 1.095 -0.0959 0.9878 -0.1223 Baa -0.0085 -4.523 -1.614 -1.509 0.3904 0.1752 0.9038 10 H(1) Bbb -0.0021 -1.103 -0.393 -0.368 0.9205 -0.0566 -0.3867 Bcc 0.0105 5.626 2.007 1.877 -0.0166 0.9829 -0.1834 Baa -0.0085 -4.515 -1.611 -1.506 0.5099 0.6149 0.6016 11 H(1) Bbb -0.0045 -2.413 -0.861 -0.805 0.8352 -0.5213 -0.1751 Bcc 0.0130 6.928 2.472 2.311 -0.2059 -0.5917 0.7794 Baa -0.3706 -49.726 -17.744 -16.587 -0.5031 -0.5337 0.6798 12 C(13) Bbb -0.3684 -49.435 -17.640 -16.490 0.6202 0.3248 0.7140 Bcc 0.7390 99.162 35.383 33.077 -0.6019 0.7808 0.1676 Baa -0.0478 -25.502 -9.100 -8.507 -0.3183 -0.4422 0.8385 13 H(1) Bbb -0.0024 -1.272 -0.454 -0.424 -0.4038 0.8635 0.3021 Bcc 0.0502 26.774 9.554 8.931 0.8577 0.2424 0.4534 Baa -0.0474 -25.301 -9.028 -8.439 0.7718 0.6354 0.0251 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.6324 0.7710 -0.0751 Bcc 0.0491 26.201 9.349 8.740 -0.0671 0.0420 0.9969 Baa -0.1255 -66.940 -23.886 -22.329 0.0487 -0.1767 0.9831 15 H(1) Bbb -0.1169 -62.371 -22.255 -20.805 0.6593 0.7450 0.1012 Bcc 0.2424 129.311 46.141 43.133 0.7503 -0.6432 -0.1528 Baa -0.0026 -0.345 -0.123 -0.115 -0.0229 -0.2160 0.9761 16 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 -0.6001 0.7839 0.1593 Bcc 0.0034 0.462 0.165 0.154 0.7996 0.5821 0.1476 Baa -0.0024 -1.261 -0.450 -0.421 -0.2703 -0.3988 0.8763 17 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.5713 0.7991 0.1874 Bcc 0.0040 2.122 0.757 0.708 0.7750 0.4500 0.4438 Baa -0.0015 -0.784 -0.280 -0.261 0.0652 -0.1897 0.9797 18 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.5448 0.8158 0.1942 Bcc 0.0026 1.412 0.504 0.471 0.8361 0.5463 0.0502 Baa -0.0021 -1.142 -0.407 -0.381 -0.0567 -0.2067 0.9768 19 H(1) Bbb -0.0018 -0.960 -0.342 -0.320 -0.2867 0.9405 0.1823 Bcc 0.0039 2.101 0.750 0.701 0.9563 0.2697 0.1126 Baa -0.2294 16.601 5.924 5.538 0.4773 0.4059 0.7794 20 O(17) Bbb -0.1406 10.172 3.630 3.393 0.2687 0.7770 -0.5692 Bcc 0.3700 -26.773 -9.553 -8.930 0.8366 -0.4811 -0.2618 Baa -0.9244 66.890 23.868 22.312 0.4371 0.7214 -0.5372 21 O(17) Bbb -0.9028 65.323 23.309 21.789 0.5652 0.2444 0.7880 Bcc 1.8272 -132.213 -47.177 -44.102 0.6997 -0.6480 -0.3009 --------------------------------------------------------------------------------- 1\1\GINC-NODE136\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\29-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M006\\0,2\C,-1.1738314108,0.0943144297,1.4582228236\H,-1.586285688,-0 .8176219961,1.8908259227\H,-0.286558463,0.3754971255,2.0190306922\H,-1 .9071037784,0.8926865405,1.5656910631\C,-0.8680322964,-0.1341569331,-0 .0148962991\C,0.1639545528,-1.2509277705,-0.2448673798\H,0.2528909966, -1.4024887732,-1.3239355622\H,-0.2609110023,-2.1696427391,0.1656856024 \C,1.566395685,-1.0589713147,0.3425190709\H,2.1186404929,-1.9964761595 ,0.2144806066\H,1.5090310777,-0.8913206722,1.4195234001\C,2.3394235999 ,0.0559703724,-0.3017957038\H,3.2578281635,0.3605970613,0.1907683906\H ,2.4138789247,0.0186983457,-1.3862965534\H,1.5077855432,1.1172520767,- 0.1395827987\C,-2.1412084197,-0.4633059903,-0.7830223061\H,-1.93492361 7,-0.5452947558,-1.8499521665\H,-2.5525443253,-1.4107085129,-0.4359224 703\H,-2.88638657,0.3166698462,-0.6333010808\O,-0.4362779869,1.0924390 494,-0.648579031\O,0.5538365213,1.7304377702,0.0799357797\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-386.776579\S2=0.758621\S2-1=0.\S2A=0.75004 \RMSD=4.185e-09\RMSF=2.830e-06\Dipole=0.1931587,-1.1157004,0.2100991\Q uadrupole=3.2549173,-3.1463749,-0.1085424,0.0399477,-0.3792824,0.69454 05\PG=C01 [X(C6H13O2)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 10 days 17 hours 7 minutes 23.7 seconds. File lengths (MBytes): RWF= 1023 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 01:22:16 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: "2-mp-16-ts06-avtz.chk" ---- M006 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.1738314108,0.0943144297,1.4582228236 H,0,-1.586285688,-0.8176219961,1.8908259227 H,0,-0.286558463,0.3754971255,2.0190306922 H,0,-1.9071037784,0.8926865405,1.5656910631 C,0,-0.8680322964,-0.1341569331,-0.0148962991 C,0,0.1639545528,-1.2509277705,-0.2448673798 H,0,0.2528909966,-1.4024887732,-1.3239355622 H,0,-0.2609110023,-2.1696427391,0.1656856024 C,0,1.566395685,-1.0589713147,0.3425190709 H,0,2.1186404929,-1.9964761595,0.2144806066 H,0,1.5090310777,-0.8913206722,1.4195234001 C,0,2.3394235999,0.0559703724,-0.3017957038 H,0,3.2578281635,0.3605970613,0.1907683906 H,0,2.4138789247,0.0186983457,-1.3862965534 H,0,1.5077855432,1.1172520767,-0.1395827987 C,0,-2.1412084197,-0.4633059903,-0.7830223061 H,0,-1.934923617,-0.5452947558,-1.8499521665 H,0,-2.5525443253,-1.4107085129,-0.4359224703 H,0,-2.88638657,0.3166698462,-0.6333010808 O,0,-0.4362779869,1.0924390494,-0.648579031 O,0,0.5538365213,1.7304377702,0.0799357797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4465 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5326 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5019 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(15,21) 1.1551 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.385 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6946 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6145 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5429 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0033 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.9845 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9258 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.8692 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.6526 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 110.8996 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 109.1854 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.4851 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 102.2302 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.629 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0712 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.7625 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6198 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7363 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4958 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.0171 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4466 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.5502 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.8576 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0055 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.6533 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 116.6804 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 115.9461 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.8309 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.5981 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 110.0505 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.3585 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.5371 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.5417 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.7003 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 111.9357 calculate D2E/DX2 analytically ! ! A35 A(15,21,20) 104.2354 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.7574 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 61.9355 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 174.6576 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.9126 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -177.3946 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -64.6724 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.9707 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -57.3364 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 55.3857 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 175.0927 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 60.7917 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -61.6662 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 51.5842 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -62.7168 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 174.8253 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -60.0962 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -174.3972 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 63.1449 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 175.3098 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -64.7753 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 55.1899 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -59.8777 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 60.0371 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -179.9976 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.1595 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 177.0744 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -62.9603 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 49.0487 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -76.877 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 167.0232 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 171.8808 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 56.5453 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -67.0999 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -65.439 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 179.2255 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 55.5803 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 50.1516 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -65.1839 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 171.1708 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 168.8566 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -52.7794 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) -70.6806 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) 67.6834 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) 44.7799 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) -176.8562 calculate D2E/DX2 analytically ! ! D46 D(5,20,21,15) 76.3456 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173831 0.094314 1.458223 2 1 0 -1.586286 -0.817622 1.890826 3 1 0 -0.286558 0.375497 2.019031 4 1 0 -1.907104 0.892687 1.565691 5 6 0 -0.868032 -0.134157 -0.014896 6 6 0 0.163955 -1.250928 -0.244867 7 1 0 0.252891 -1.402489 -1.323936 8 1 0 -0.260911 -2.169643 0.165686 9 6 0 1.566396 -1.058971 0.342519 10 1 0 2.118640 -1.996476 0.214481 11 1 0 1.509031 -0.891321 1.419523 12 6 0 2.339424 0.055970 -0.301796 13 1 0 3.257828 0.360597 0.190768 14 1 0 2.413879 0.018698 -1.386297 15 1 0 1.507786 1.117252 -0.139583 16 6 0 -2.141208 -0.463306 -0.783022 17 1 0 -1.934924 -0.545295 -1.849952 18 1 0 -2.552544 -1.410709 -0.435922 19 1 0 -2.886387 0.316670 -0.633301 20 8 0 -0.436278 1.092439 -0.648579 21 8 0 0.553837 1.730438 0.079936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090363 0.000000 3 H 1.086657 1.768972 0.000000 4 H 1.089328 1.770252 1.760446 0.000000 5 C 1.521773 2.148206 2.175941 2.152286 0.000000 6 C 2.549483 2.795046 2.823731 3.487476 1.537875 7 H 3.466462 3.749578 3.824613 4.275903 2.139794 8 H 2.762169 2.561384 3.148537 3.748043 2.131762 9 C 3.175485 3.520640 2.881290 4.167771 2.628586 10 H 4.093736 4.233947 3.829836 5.136112 3.527189 11 H 2.858448 3.131859 2.277801 3.856686 2.877723 12 C 3.929643 4.580605 3.519107 4.713873 3.225869 13 H 4.617029 5.267242 3.988163 5.371225 4.160505 14 H 4.579156 5.238347 4.360725 5.305561 3.560203 15 H 3.284883 4.176072 2.903357 3.823592 2.688137 16 C 2.503985 2.753714 3.463354 2.722127 1.522936 17 H 3.454328 3.766846 4.305113 3.706101 2.162110 18 H 2.784552 2.588275 3.788406 3.119083 2.155093 19 H 2.712335 3.057466 3.714489 2.475148 2.158570 20 O 2.445169 3.379264 2.766327 2.665750 1.446549 21 O 2.749802 3.788411 2.510422 2.994248 2.346789 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.092292 1.752566 0.000000 9 C 1.532551 2.149505 2.145673 0.000000 10 H 2.141878 2.490094 2.386343 1.095575 0.000000 11 H 2.169964 3.060351 2.517720 1.091483 1.745027 12 C 2.538482 2.743263 3.454509 1.501935 2.127868 13 H 3.515515 3.799006 4.334082 2.213402 2.618035 14 H 2.824353 2.587186 3.788402 2.206446 2.590479 15 H 2.724930 3.053939 3.745017 2.229755 3.192774 16 C 2.494741 2.627996 2.710563 3.920203 4.635940 17 H 2.734868 2.407905 3.082794 4.162935 4.774850 18 H 2.727893 2.942635 2.487870 4.206585 4.752485 19 H 3.451496 3.645209 3.703141 4.761500 5.578501 20 O 2.452474 2.675019 3.366743 3.101861 4.100473 21 O 3.024243 3.446252 3.985197 2.979099 4.044330 11 12 13 14 15 11 H 0.000000 12 C 2.133038 0.000000 13 H 2.476980 1.085764 0.000000 14 H 3.085370 1.087692 1.821065 0.000000 15 H 2.542671 1.358033 1.935021 1.892649 0.000000 16 C 4.284700 4.536220 5.547673 4.620075 4.028317 17 H 4.761305 4.585668 5.652420 4.409665 4.188278 18 H 4.495424 5.108864 6.106611 5.254691 4.792148 19 H 4.999303 5.242800 6.199387 5.361772 4.493711 20 O 3.463608 2.983127 3.858305 3.133774 2.009745 21 O 3.095240 2.477475 3.033203 2.922267 1.155077 16 17 18 19 20 16 C 0.000000 17 H 1.089777 0.000000 18 H 1.089609 1.769146 0.000000 19 H 1.089068 1.768758 1.770380 0.000000 20 O 2.311970 2.524165 3.284746 2.570036 0.000000 21 O 3.580569 3.885531 4.447754 3.787160 1.384956 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165369 0.084698 1.466300 2 1 0 -1.578417 -0.830363 1.891677 3 1 0 -0.274726 0.357774 2.025770 4 1 0 -1.895866 0.884003 1.585137 5 6 0 -0.867011 -0.129878 -0.010430 6 6 0 0.160727 -1.247174 -0.256329 7 1 0 0.244260 -1.388180 -1.337258 8 1 0 -0.264853 -2.168758 0.146989 9 6 0 1.566399 -1.065027 0.326439 10 1 0 2.115380 -2.002745 0.186482 11 1 0 1.514473 -0.908000 1.405319 12 6 0 2.339617 0.054139 -0.310280 13 1 0 3.261143 0.351253 0.181041 14 1 0 2.408969 0.027511 -1.395432 15 1 0 1.511756 1.116066 -0.133618 16 6 0 -2.144643 -0.447764 -0.775897 17 1 0 -1.943509 -0.519651 -1.844537 18 1 0 -2.557067 -1.397437 -0.436378 19 1 0 -2.886903 0.332756 -0.614938 20 8 0 -0.434695 1.101784 -0.633820 21 8 0 0.560575 1.729691 0.096436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7800021 1.6974704 1.4286924 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 427.5514650001 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 427.5370589894 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts06-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 = 0.7586 S= 0.5043 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) = -386.776579035 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.14346089D+03 **** Warning!!: The largest beta MO coefficient is 0.14706181D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 8.34D+01 3.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 7.78D+00 4.17D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.00D-01 7.62D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 4.35D-03 6.31D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.39D-05 6.19D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.95D-07 5.53D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 5.72D-09 4.98D-06. 38 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.59D-11 4.51D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 5.27D-13 5.39D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 6.41D-15 6.17D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.13D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 487 with 66 vectors. Isotropic polarizability for W= 0.000000 90.32 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30786 -19.30322 -10.34903 -10.30450 -10.29709 Alpha occ. eigenvalues -- -10.29019 -10.27768 -10.27335 -1.23556 -0.99628 Alpha occ. eigenvalues -- -0.91681 -0.85893 -0.79424 -0.79250 -0.71637 Alpha occ. eigenvalues -- -0.65561 -0.60212 -0.58108 -0.56146 -0.54510 Alpha occ. eigenvalues -- -0.53753 -0.51150 -0.50746 -0.47704 -0.47239 Alpha occ. eigenvalues -- -0.45988 -0.45448 -0.44336 -0.43270 -0.41113 Alpha occ. eigenvalues -- -0.37210 -0.35532 -0.31174 Alpha virt. eigenvalues -- 0.02759 0.03456 0.03798 0.04020 0.05268 Alpha virt. eigenvalues -- 0.05536 0.05556 0.05998 0.06418 0.07497 Alpha virt. eigenvalues -- 0.07976 0.08235 0.08468 0.10453 0.10825 Alpha virt. eigenvalues -- 0.11123 0.11901 0.12052 0.12394 0.12513 Alpha virt. eigenvalues -- 0.13140 0.13605 0.13729 0.14178 0.14695 Alpha virt. eigenvalues -- 0.14760 0.15387 0.15940 0.16368 0.16558 Alpha virt. eigenvalues -- 0.16895 0.17307 0.18426 0.18861 0.19297 Alpha virt. eigenvalues -- 0.20239 0.20551 0.21838 0.22405 0.22961 Alpha virt. eigenvalues -- 0.23079 0.23421 0.24317 0.24716 0.25168 Alpha virt. eigenvalues -- 0.25968 0.26521 0.26696 0.27667 0.27744 Alpha virt. eigenvalues -- 0.27984 0.28252 0.28757 0.29703 0.30001 Alpha virt. eigenvalues -- 0.30552 0.30752 0.31336 0.31853 0.32221 Alpha virt. eigenvalues -- 0.33140 0.33523 0.33911 0.34211 0.35085 Alpha virt. eigenvalues -- 0.35592 0.36476 0.36543 0.37186 0.37604 Alpha virt. eigenvalues -- 0.37791 0.38505 0.38794 0.39648 0.39733 Alpha virt. eigenvalues -- 0.40176 0.40716 0.41210 0.41544 0.41809 Alpha virt. eigenvalues -- 0.41923 0.42467 0.43273 0.43550 0.43884 Alpha virt. eigenvalues -- 0.44603 0.44677 0.45035 0.45629 0.46148 Alpha virt. eigenvalues -- 0.46294 0.46907 0.47018 0.48084 0.48562 Alpha virt. eigenvalues -- 0.48806 0.49118 0.49726 0.50934 0.51097 Alpha virt. eigenvalues -- 0.52000 0.52581 0.53198 0.54002 0.54532 Alpha virt. eigenvalues -- 0.54624 0.54914 0.55453 0.55793 0.56357 Alpha virt. eigenvalues -- 0.56892 0.57609 0.57867 0.58832 0.59292 Alpha virt. eigenvalues -- 0.59883 0.60043 0.60858 0.61014 0.61071 Alpha virt. eigenvalues -- 0.62437 0.63143 0.63650 0.63756 0.64278 Alpha virt. eigenvalues -- 0.65303 0.65801 0.66852 0.67626 0.68226 Alpha virt. eigenvalues -- 0.68776 0.68876 0.70364 0.71070 0.71866 Alpha virt. eigenvalues -- 0.72203 0.73538 0.74330 0.74862 0.75878 Alpha virt. eigenvalues -- 0.76627 0.77449 0.77958 0.78335 0.78766 Alpha virt. eigenvalues -- 0.79436 0.79772 0.80104 0.81190 0.82053 Alpha virt. eigenvalues -- 0.82495 0.83233 0.83819 0.84779 0.85631 Alpha virt. eigenvalues -- 0.86356 0.86472 0.87329 0.87832 0.88222 Alpha virt. eigenvalues -- 0.89414 0.89923 0.90861 0.91302 0.91914 Alpha virt. eigenvalues -- 0.92516 0.92610 0.93372 0.93910 0.94446 Alpha virt. eigenvalues -- 0.95251 0.95814 0.96497 0.97264 0.98406 Alpha virt. eigenvalues -- 0.98594 0.99567 1.00002 1.00384 1.01180 Alpha virt. eigenvalues -- 1.01580 1.01899 1.02731 1.04197 1.04457 Alpha virt. eigenvalues -- 1.04715 1.05195 1.05425 1.07238 1.08273 Alpha virt. eigenvalues -- 1.08764 1.08869 1.09258 1.09778 1.10468 Alpha virt. eigenvalues -- 1.11023 1.11548 1.12451 1.12671 1.13417 Alpha virt. eigenvalues -- 1.14631 1.15455 1.15933 1.16823 1.17259 Alpha virt. eigenvalues -- 1.17484 1.18699 1.20354 1.20711 1.21308 Alpha virt. eigenvalues -- 1.22322 1.22486 1.23362 1.24042 1.24167 Alpha virt. eigenvalues -- 1.24336 1.25735 1.26728 1.27270 1.28148 Alpha virt. eigenvalues -- 1.29620 1.30502 1.31045 1.31493 1.32261 Alpha virt. eigenvalues -- 1.33473 1.34158 1.34792 1.35748 1.36332 Alpha virt. eigenvalues -- 1.38088 1.38366 1.39695 1.40211 1.40551 Alpha virt. eigenvalues -- 1.41151 1.42096 1.42439 1.43444 1.44871 Alpha virt. eigenvalues -- 1.45318 1.45792 1.46022 1.47022 1.47745 Alpha virt. eigenvalues -- 1.48015 1.48773 1.50158 1.50739 1.51142 Alpha virt. eigenvalues -- 1.52038 1.52733 1.53248 1.55282 1.56226 Alpha virt. eigenvalues -- 1.56791 1.57364 1.58032 1.58541 1.59282 Alpha virt. eigenvalues -- 1.59363 1.60398 1.60720 1.60897 1.62380 Alpha virt. eigenvalues -- 1.63046 1.63436 1.64827 1.65254 1.65825 Alpha virt. eigenvalues -- 1.66730 1.66985 1.67734 1.68140 1.69444 Alpha virt. eigenvalues -- 1.69733 1.70368 1.71133 1.71951 1.73209 Alpha virt. eigenvalues -- 1.73505 1.73837 1.74813 1.76275 1.77054 Alpha virt. eigenvalues -- 1.77768 1.78087 1.78956 1.79530 1.79760 Alpha virt. eigenvalues -- 1.80931 1.81728 1.82039 1.83564 1.84027 Alpha virt. eigenvalues -- 1.84955 1.85658 1.87160 1.87396 1.87862 Alpha virt. eigenvalues -- 1.88715 1.89643 1.90773 1.91543 1.92853 Alpha virt. eigenvalues -- 1.93348 1.94846 1.95832 1.96604 1.97696 Alpha virt. eigenvalues -- 1.98328 1.99691 2.00884 2.02194 2.02604 Alpha virt. eigenvalues -- 2.03513 2.03893 2.05633 2.06523 2.07315 Alpha virt. eigenvalues -- 2.08015 2.09267 2.09526 2.11161 2.11486 Alpha virt. eigenvalues -- 2.12530 2.14046 2.14291 2.15793 2.16810 Alpha virt. eigenvalues -- 2.17974 2.18920 2.20082 2.20928 2.21316 Alpha virt. eigenvalues -- 2.22903 2.24194 2.25147 2.25371 2.25881 Alpha virt. eigenvalues -- 2.28746 2.29467 2.30089 2.31381 2.32808 Alpha virt. eigenvalues -- 2.34140 2.36163 2.37145 2.38747 2.38950 Alpha virt. eigenvalues -- 2.40096 2.41803 2.42881 2.43096 2.46305 Alpha virt. eigenvalues -- 2.48245 2.49192 2.51469 2.53672 2.54856 Alpha virt. eigenvalues -- 2.55167 2.55879 2.59592 2.61000 2.63107 Alpha virt. eigenvalues -- 2.65092 2.67789 2.70213 2.70357 2.73161 Alpha virt. eigenvalues -- 2.74715 2.77684 2.81127 2.83599 2.90094 Alpha virt. eigenvalues -- 2.91079 2.92049 2.95099 2.98461 2.99121 Alpha virt. eigenvalues -- 3.00138 3.03837 3.05685 3.07541 3.09935 Alpha virt. eigenvalues -- 3.15248 3.16931 3.17561 3.22378 3.22921 Alpha virt. eigenvalues -- 3.23869 3.26154 3.27693 3.29563 3.29897 Alpha virt. eigenvalues -- 3.32280 3.33843 3.34142 3.34721 3.36079 Alpha virt. eigenvalues -- 3.39044 3.39911 3.41329 3.41755 3.43216 Alpha virt. eigenvalues -- 3.43467 3.45490 3.47008 3.47659 3.49121 Alpha virt. eigenvalues -- 3.49832 3.51985 3.52828 3.54579 3.54814 Alpha virt. eigenvalues -- 3.56667 3.57011 3.58396 3.60157 3.60528 Alpha virt. eigenvalues -- 3.61697 3.62140 3.62715 3.63349 3.63606 Alpha virt. eigenvalues -- 3.65330 3.66277 3.67311 3.68542 3.69221 Alpha virt. eigenvalues -- 3.70014 3.71634 3.72940 3.73529 3.74653 Alpha virt. eigenvalues -- 3.76037 3.76725 3.77678 3.78478 3.79631 Alpha virt. eigenvalues -- 3.80484 3.81422 3.82612 3.83302 3.83597 Alpha virt. eigenvalues -- 3.85702 3.86736 3.87401 3.89028 3.89696 Alpha virt. eigenvalues -- 3.90702 3.92028 3.94385 3.95259 3.97906 Alpha virt. eigenvalues -- 3.98301 3.98443 3.99754 4.02249 4.03579 Alpha virt. eigenvalues -- 4.03802 4.04627 4.05534 4.07931 4.09214 Alpha virt. eigenvalues -- 4.10656 4.10744 4.12966 4.14393 4.14442 Alpha virt. eigenvalues -- 4.16953 4.18239 4.18704 4.19734 4.19901 Alpha virt. eigenvalues -- 4.21825 4.23749 4.24350 4.25763 4.27098 Alpha virt. eigenvalues -- 4.27610 4.28454 4.30511 4.30884 4.33768 Alpha virt. eigenvalues -- 4.35533 4.37583 4.38402 4.41290 4.41714 Alpha virt. eigenvalues -- 4.44832 4.46274 4.46755 4.47982 4.48491 Alpha virt. eigenvalues -- 4.50199 4.52230 4.54205 4.54928 4.56712 Alpha virt. eigenvalues -- 4.58301 4.59515 4.60705 4.62636 4.62855 Alpha virt. eigenvalues -- 4.64112 4.66570 4.67132 4.69041 4.69854 Alpha virt. eigenvalues -- 4.71243 4.71551 4.74505 4.75709 4.76790 Alpha virt. eigenvalues -- 4.77503 4.79719 4.81141 4.82532 4.83065 Alpha virt. eigenvalues -- 4.85685 4.87968 4.89605 4.91105 4.91439 Alpha virt. eigenvalues -- 4.93862 4.95090 4.96740 4.98372 5.01524 Alpha virt. eigenvalues -- 5.02544 5.04100 5.05386 5.06424 5.06609 Alpha virt. eigenvalues -- 5.08372 5.09346 5.12165 5.13152 5.15304 Alpha virt. eigenvalues -- 5.15917 5.16422 5.17517 5.18253 5.19455 Alpha virt. eigenvalues -- 5.21010 5.24395 5.25838 5.26055 5.29246 Alpha virt. eigenvalues -- 5.30263 5.30939 5.32390 5.33917 5.35708 Alpha virt. eigenvalues -- 5.36572 5.36759 5.37752 5.40148 5.41511 Alpha virt. eigenvalues -- 5.42867 5.43919 5.46996 5.50286 5.52352 Alpha virt. eigenvalues -- 5.53343 5.57449 5.58863 5.60650 5.62000 Alpha virt. eigenvalues -- 5.64064 5.67771 5.68363 5.70336 5.74812 Alpha virt. eigenvalues -- 5.79034 5.81351 5.83610 5.85551 5.86262 Alpha virt. eigenvalues -- 5.89968 5.91102 5.93994 5.96262 5.98370 Alpha virt. eigenvalues -- 5.99407 6.01987 6.04998 6.10119 6.12882 Alpha virt. eigenvalues -- 6.14336 6.18694 6.31686 6.35818 6.38545 Alpha virt. eigenvalues -- 6.38825 6.48592 6.50116 6.53064 6.59079 Alpha virt. eigenvalues -- 6.61308 6.64862 6.66441 6.69076 6.71116 Alpha virt. eigenvalues -- 6.73845 6.75830 6.77776 6.79710 6.87183 Alpha virt. eigenvalues -- 6.93505 7.04929 7.09823 7.10047 7.12735 Alpha virt. eigenvalues -- 7.16073 7.20148 7.29247 7.40464 7.51341 Alpha virt. eigenvalues -- 7.51848 7.73263 7.86964 8.02873 8.18006 Alpha virt. eigenvalues -- 8.50366 14.74096 15.87400 16.98947 17.44332 Alpha virt. eigenvalues -- 17.60693 18.18882 18.21137 19.52329 Beta occ. eigenvalues -- -19.30638 -19.29252 -10.34909 -10.29742 -10.29655 Beta occ. eigenvalues -- -10.28993 -10.27770 -10.27333 -1.22213 -0.98105 Beta occ. eigenvalues -- -0.90886 -0.85213 -0.79373 -0.78078 -0.70623 Beta occ. eigenvalues -- -0.64871 -0.59081 -0.57028 -0.55671 -0.53861 Beta occ. eigenvalues -- -0.52822 -0.50236 -0.49578 -0.47228 -0.46970 Beta occ. eigenvalues -- -0.45738 -0.44545 -0.44115 -0.42596 -0.40975 Beta occ. eigenvalues -- -0.35650 -0.33768 Beta virt. eigenvalues -- -0.04125 0.02922 0.03566 0.03872 0.04169 Beta virt. eigenvalues -- 0.05357 0.05614 0.05667 0.06128 0.06549 Beta virt. eigenvalues -- 0.07574 0.08069 0.08388 0.08553 0.10555 Beta virt. eigenvalues -- 0.10936 0.11218 0.11973 0.12283 0.12493 Beta virt. eigenvalues -- 0.12660 0.13290 0.13655 0.13831 0.14345 Beta virt. eigenvalues -- 0.14818 0.14901 0.15604 0.16283 0.16541 Beta virt. eigenvalues -- 0.16662 0.17124 0.17399 0.18507 0.19035 Beta virt. eigenvalues -- 0.19427 0.20435 0.20711 0.21927 0.22668 Beta virt. eigenvalues -- 0.23085 0.23216 0.23557 0.24457 0.24876 Beta virt. eigenvalues -- 0.25381 0.26100 0.26646 0.26878 0.27856 Beta virt. eigenvalues -- 0.27929 0.28087 0.28377 0.29030 0.29865 Beta virt. eigenvalues -- 0.30086 0.30670 0.30882 0.31550 0.31946 Beta virt. eigenvalues -- 0.32410 0.33204 0.33583 0.34013 0.34329 Beta virt. eigenvalues -- 0.35161 0.35742 0.36574 0.36766 0.37295 Beta virt. eigenvalues -- 0.37666 0.37933 0.38648 0.39200 0.39760 Beta virt. eigenvalues -- 0.40017 0.40346 0.40946 0.41304 0.41676 Beta virt. eigenvalues -- 0.41984 0.41999 0.42878 0.43534 0.43690 Beta virt. eigenvalues -- 0.43986 0.44708 0.44776 0.45081 0.45825 Beta virt. eigenvalues -- 0.46301 0.46413 0.46969 0.47115 0.48166 Beta virt. eigenvalues -- 0.48617 0.49024 0.49599 0.49765 0.51156 Beta virt. eigenvalues -- 0.51293 0.52138 0.52696 0.53259 0.54051 Beta virt. eigenvalues -- 0.54619 0.54706 0.55027 0.55672 0.55835 Beta virt. eigenvalues -- 0.56371 0.56953 0.57671 0.57935 0.58868 Beta virt. eigenvalues -- 0.59378 0.59994 0.60129 0.60926 0.61097 Beta virt. eigenvalues -- 0.61328 0.62471 0.63424 0.63690 0.63979 Beta virt. eigenvalues -- 0.64374 0.65380 0.65920 0.67013 0.67647 Beta virt. eigenvalues -- 0.68292 0.68855 0.68993 0.70419 0.71118 Beta virt. eigenvalues -- 0.71950 0.72377 0.73712 0.74338 0.74920 Beta virt. eigenvalues -- 0.75923 0.76864 0.77588 0.78107 0.78353 Beta virt. eigenvalues -- 0.78953 0.79586 0.80040 0.80228 0.81284 Beta virt. eigenvalues -- 0.82126 0.82553 0.83387 0.84011 0.84880 Beta virt. eigenvalues -- 0.85729 0.86419 0.86525 0.87401 0.87933 Beta virt. eigenvalues -- 0.88276 0.89462 0.89993 0.91013 0.91356 Beta virt. eigenvalues -- 0.92004 0.92577 0.92818 0.93432 0.93988 Beta virt. eigenvalues -- 0.94498 0.95300 0.96000 0.96608 0.97404 Beta virt. eigenvalues -- 0.98490 0.98698 0.99657 1.00052 1.00452 Beta virt. eigenvalues -- 1.01262 1.01752 1.02171 1.02816 1.04331 Beta virt. eigenvalues -- 1.04511 1.04811 1.05314 1.05655 1.07327 Beta virt. eigenvalues -- 1.08321 1.08801 1.09068 1.09291 1.09837 Beta virt. eigenvalues -- 1.10552 1.11151 1.11645 1.12500 1.12724 Beta virt. eigenvalues -- 1.13523 1.14658 1.15499 1.15988 1.16968 Beta virt. eigenvalues -- 1.17362 1.17572 1.18736 1.20517 1.20767 Beta virt. eigenvalues -- 1.21363 1.22527 1.22542 1.23461 1.24091 Beta virt. eigenvalues -- 1.24208 1.24465 1.25792 1.26731 1.27508 Beta virt. eigenvalues -- 1.28231 1.29707 1.30578 1.31143 1.31580 Beta virt. eigenvalues -- 1.32331 1.33533 1.34200 1.34830 1.35825 Beta virt. eigenvalues -- 1.36436 1.38151 1.38407 1.39776 1.40254 Beta virt. eigenvalues -- 1.40597 1.41244 1.42135 1.42524 1.43488 Beta virt. eigenvalues -- 1.44885 1.45396 1.45855 1.46173 1.47108 Beta virt. eigenvalues -- 1.47780 1.48124 1.48935 1.50228 1.50937 Beta virt. eigenvalues -- 1.51222 1.52196 1.52841 1.53339 1.55551 Beta virt. eigenvalues -- 1.56298 1.56817 1.57446 1.58149 1.58885 Beta virt. eigenvalues -- 1.59425 1.59580 1.60463 1.60817 1.61045 Beta virt. eigenvalues -- 1.62491 1.63114 1.63576 1.64996 1.65388 Beta virt. eigenvalues -- 1.66023 1.66782 1.67114 1.67827 1.68371 Beta virt. eigenvalues -- 1.69614 1.69822 1.70546 1.71242 1.72103 Beta virt. eigenvalues -- 1.73671 1.73781 1.73980 1.75043 1.76380 Beta virt. eigenvalues -- 1.77305 1.77892 1.78153 1.79164 1.79650 Beta virt. eigenvalues -- 1.79878 1.81076 1.81852 1.82192 1.83660 Beta virt. eigenvalues -- 1.84202 1.85084 1.85758 1.87497 1.87589 Beta virt. eigenvalues -- 1.88092 1.88827 1.89764 1.90916 1.91610 Beta virt. eigenvalues -- 1.92963 1.93645 1.94978 1.95919 1.96694 Beta virt. eigenvalues -- 1.97919 1.98528 1.99861 2.01114 2.02317 Beta virt. eigenvalues -- 2.02813 2.03582 2.04076 2.05747 2.06686 Beta virt. eigenvalues -- 2.07563 2.08095 2.09425 2.09951 2.11287 Beta virt. eigenvalues -- 2.11711 2.12765 2.14283 2.14463 2.16214 Beta virt. eigenvalues -- 2.16896 2.18127 2.19148 2.20233 2.21259 Beta virt. eigenvalues -- 2.21443 2.23202 2.24484 2.25272 2.25471 Beta virt. eigenvalues -- 2.26177 2.28948 2.29691 2.30320 2.31578 Beta virt. eigenvalues -- 2.33033 2.34286 2.36513 2.37293 2.38977 Beta virt. eigenvalues -- 2.39163 2.40202 2.42090 2.43037 2.43255 Beta virt. eigenvalues -- 2.46492 2.48431 2.49450 2.51769 2.53807 Beta virt. eigenvalues -- 2.55194 2.55568 2.56471 2.59965 2.61162 Beta virt. eigenvalues -- 2.63283 2.65395 2.68020 2.70415 2.70614 Beta virt. eigenvalues -- 2.73623 2.74992 2.77979 2.81462 2.83856 Beta virt. eigenvalues -- 2.90408 2.91432 2.92325 2.95414 2.98778 Beta virt. eigenvalues -- 2.99505 3.00453 3.04628 3.05953 3.07892 Beta virt. eigenvalues -- 3.10079 3.15469 3.17206 3.17841 3.22620 Beta virt. eigenvalues -- 3.23244 3.24096 3.26527 3.27920 3.30094 Beta virt. eigenvalues -- 3.30478 3.32654 3.34191 3.34435 3.34980 Beta virt. eigenvalues -- 3.36398 3.39423 3.40289 3.41611 3.42121 Beta virt. eigenvalues -- 3.43420 3.43647 3.45884 3.47393 3.47941 Beta virt. eigenvalues -- 3.49461 3.50189 3.52255 3.53239 3.54710 Beta virt. eigenvalues -- 3.55227 3.56952 3.57233 3.59019 3.60335 Beta virt. eigenvalues -- 3.60853 3.61914 3.62290 3.62983 3.63704 Beta virt. eigenvalues -- 3.63938 3.65828 3.66523 3.67668 3.68745 Beta virt. eigenvalues -- 3.69499 3.70969 3.71775 3.73154 3.73938 Beta virt. eigenvalues -- 3.74780 3.76286 3.76907 3.77831 3.79018 Beta virt. eigenvalues -- 3.79803 3.80631 3.81590 3.82871 3.83516 Beta virt. eigenvalues -- 3.83936 3.86022 3.86942 3.87816 3.89315 Beta virt. eigenvalues -- 3.90002 3.91145 3.92288 3.94593 3.95546 Beta virt. eigenvalues -- 3.98042 3.98708 3.98969 3.99979 4.02612 Beta virt. eigenvalues -- 4.03699 4.03954 4.04736 4.05761 4.08331 Beta virt. eigenvalues -- 4.09345 4.10835 4.11304 4.13133 4.14561 Beta virt. eigenvalues -- 4.14921 4.17237 4.18499 4.18883 4.20129 Beta virt. eigenvalues -- 4.20358 4.22124 4.23934 4.24650 4.26363 Beta virt. eigenvalues -- 4.27283 4.27790 4.28552 4.30704 4.31009 Beta virt. eigenvalues -- 4.34050 4.35796 4.37825 4.38598 4.41339 Beta virt. eigenvalues -- 4.41944 4.45070 4.46486 4.46916 4.48166 Beta virt. eigenvalues -- 4.48773 4.50295 4.52293 4.54332 4.55163 Beta virt. eigenvalues -- 4.56755 4.58406 4.59929 4.60787 4.62800 Beta virt. eigenvalues -- 4.63025 4.64195 4.66643 4.67270 4.69202 Beta virt. eigenvalues -- 4.70023 4.71478 4.71708 4.74823 4.76113 Beta virt. eigenvalues -- 4.76950 4.77610 4.79819 4.81316 4.82965 Beta virt. eigenvalues -- 4.83247 4.85844 4.88155 4.89931 4.91279 Beta virt. eigenvalues -- 4.91666 4.94162 4.95201 4.96946 4.98530 Beta virt. eigenvalues -- 5.01629 5.02636 5.04276 5.05604 5.06506 Beta virt. eigenvalues -- 5.06842 5.08496 5.09432 5.12354 5.13279 Beta virt. eigenvalues -- 5.15378 5.16130 5.16635 5.17616 5.18757 Beta virt. eigenvalues -- 5.19853 5.21341 5.24579 5.26009 5.26229 Beta virt. eigenvalues -- 5.29558 5.30439 5.31211 5.32672 5.34049 Beta virt. eigenvalues -- 5.35885 5.36762 5.36952 5.38035 5.40222 Beta virt. eigenvalues -- 5.41777 5.43272 5.44109 5.47211 5.50454 Beta virt. eigenvalues -- 5.52657 5.53425 5.57526 5.58973 5.60751 Beta virt. eigenvalues -- 5.62499 5.64357 5.67981 5.68602 5.70798 Beta virt. eigenvalues -- 5.75215 5.80184 5.81906 5.83782 5.85788 Beta virt. eigenvalues -- 5.86487 5.90097 5.91193 5.94265 5.96549 Beta virt. eigenvalues -- 5.98740 5.99578 6.02083 6.05104 6.10171 Beta virt. eigenvalues -- 6.13189 6.14501 6.19372 6.31958 6.36253 Beta virt. eigenvalues -- 6.39182 6.39464 6.49375 6.50796 6.53911 Beta virt. eigenvalues -- 6.59182 6.61970 6.65434 6.66832 6.69371 Beta virt. eigenvalues -- 6.71869 6.74067 6.77209 6.77977 6.80056 Beta virt. eigenvalues -- 6.87650 6.95530 7.05443 7.10488 7.11358 Beta virt. eigenvalues -- 7.14828 7.17432 7.21399 7.31160 7.42244 Beta virt. eigenvalues -- 7.52417 7.52895 7.75127 7.88009 8.04874 Beta virt. eigenvalues -- 8.19834 8.50909 14.75401 15.87698 16.99608 Beta virt. eigenvalues -- 17.44387 17.60865 18.19002 18.21409 19.52346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.598532 0.359722 0.449393 0.493277 -0.482429 -0.021720 2 H 0.359722 0.375534 -0.010604 0.002734 0.056198 -0.010043 3 H 0.449393 -0.010604 0.390716 -0.003246 -0.109626 -0.053546 4 H 0.493277 0.002734 -0.003246 0.397790 -0.077899 0.029038 5 C -0.482429 0.056198 -0.109626 -0.077899 6.253126 -0.306696 6 C -0.021720 -0.010043 -0.053546 0.029038 -0.306696 6.275137 7 H 0.041128 0.004325 -0.000835 0.006993 -0.071693 0.457879 8 H 0.005286 -0.010859 0.003636 -0.002987 -0.003248 0.293134 9 C -0.044030 0.003981 -0.007810 0.000163 0.042086 0.064964 10 H 0.000736 0.000359 -0.001238 -0.000052 -0.015305 -0.053282 11 H 0.019780 -0.001168 -0.012495 0.002355 -0.036556 0.012051 12 C -0.023409 0.000497 -0.003059 -0.000677 0.025755 0.062362 13 H 0.002065 0.000010 0.001856 -0.000109 0.004837 0.001808 14 H -0.003849 -0.000037 -0.000797 -0.000253 -0.008188 0.011016 15 H -0.007088 -0.001220 -0.008453 0.002421 0.003346 0.006329 16 C -0.126816 -0.022564 0.026418 -0.044009 -0.750926 -0.041039 17 H 0.002139 -0.000840 0.002134 -0.004801 -0.085845 -0.037863 18 H -0.013108 -0.003898 0.000812 -0.000216 -0.052319 0.010809 19 H -0.027837 -0.001551 -0.000947 -0.013953 -0.060764 -0.004740 20 O 0.120056 -0.010735 0.022265 -0.007136 -0.560613 0.168346 21 O -0.048068 0.000184 -0.022386 -0.000354 -0.046644 0.021581 7 8 9 10 11 12 1 C 0.041128 0.005286 -0.044030 0.000736 0.019780 -0.023409 2 H 0.004325 -0.010859 0.003981 0.000359 -0.001168 0.000497 3 H -0.000835 0.003636 -0.007810 -0.001238 -0.012495 -0.003059 4 H 0.006993 -0.002987 0.000163 -0.000052 0.002355 -0.000677 5 C -0.071693 -0.003248 0.042086 -0.015305 -0.036556 0.025755 6 C 0.457879 0.293134 0.064964 -0.053282 0.012051 0.062362 7 H 0.499517 -0.059462 -0.015072 0.000333 -0.007632 -0.027248 8 H -0.059462 0.591682 -0.148023 -0.027415 0.004284 0.012166 9 C -0.015072 -0.148023 5.582977 0.454303 0.434725 0.079475 10 H 0.000333 -0.027415 0.454303 0.463269 -0.006631 -0.088122 11 H -0.007632 0.004284 0.434725 -0.006631 0.405267 0.003830 12 C -0.027248 0.012166 0.079475 -0.088122 0.003830 5.900380 13 H 0.001736 -0.001803 -0.053479 -0.009705 -0.007571 0.465719 14 H -0.002121 0.001100 -0.022952 -0.008076 0.000862 0.450183 15 H -0.007177 0.004102 0.005771 0.008849 0.001976 0.053138 16 C -0.139823 0.021965 0.007128 0.001188 0.000564 0.004931 17 H -0.030765 0.000156 0.003779 -0.000190 0.000776 0.000694 18 H -0.005573 -0.005911 0.004692 0.000072 -0.000126 0.000806 19 H -0.006454 0.004811 0.000112 0.000233 0.000179 0.000631 20 O 0.013530 -0.000133 -0.012869 -0.000902 -0.004602 0.074351 21 O -0.014403 0.001294 0.020363 0.002979 0.015551 -0.225479 13 14 15 16 17 18 1 C 0.002065 -0.003849 -0.007088 -0.126816 0.002139 -0.013108 2 H 0.000010 -0.000037 -0.001220 -0.022564 -0.000840 -0.003898 3 H 0.001856 -0.000797 -0.008453 0.026418 0.002134 0.000812 4 H -0.000109 -0.000253 0.002421 -0.044009 -0.004801 -0.000216 5 C 0.004837 -0.008188 0.003346 -0.750926 -0.085845 -0.052319 6 C 0.001808 0.011016 0.006329 -0.041039 -0.037863 0.010809 7 H 0.001736 -0.002121 -0.007177 -0.139823 -0.030765 -0.005573 8 H -0.001803 0.001100 0.004102 0.021965 0.000156 -0.005911 9 C -0.053479 -0.022952 0.005771 0.007128 0.003779 0.004692 10 H -0.009705 -0.008076 0.008849 0.001188 -0.000190 0.000072 11 H -0.007571 0.000862 0.001976 0.000564 0.000776 -0.000126 12 C 0.465719 0.450183 0.053138 0.004931 0.000694 0.000806 13 H 0.447417 0.008574 -0.062603 0.000464 -0.000214 0.000238 14 H 0.008574 0.356793 -0.014682 0.003800 -0.000214 0.000309 15 H -0.062603 -0.014682 0.441168 0.002661 0.000147 0.000330 16 C 0.000464 0.003800 0.002661 7.147951 0.481978 0.441993 17 H -0.000214 -0.000214 0.000147 0.481978 0.397640 -0.002318 18 H 0.000238 0.000309 0.000330 0.441993 -0.002318 0.357337 19 H 0.000009 0.000126 0.000254 0.435183 0.011710 -0.004102 20 O 0.011077 0.006213 -0.000847 0.033845 0.026595 -0.007401 21 O -0.049102 -0.012397 0.120287 0.005475 -0.003244 0.001914 19 20 21 1 C -0.027837 0.120056 -0.048068 2 H -0.001551 -0.010735 0.000184 3 H -0.000947 0.022265 -0.022386 4 H -0.013953 -0.007136 -0.000354 5 C -0.060764 -0.560613 -0.046644 6 C -0.004740 0.168346 0.021581 7 H -0.006454 0.013530 -0.014403 8 H 0.004811 -0.000133 0.001294 9 C 0.000112 -0.012869 0.020363 10 H 0.000233 -0.000902 0.002979 11 H 0.000179 -0.004602 0.015551 12 C 0.000631 0.074351 -0.225479 13 H 0.000009 0.011077 -0.049102 14 H 0.000126 0.006213 -0.012397 15 H 0.000254 -0.000847 0.120287 16 C 0.435183 0.033845 0.005475 17 H 0.011710 0.026595 -0.003244 18 H -0.004102 -0.007401 0.001914 19 H 0.383891 0.023631 -0.002836 20 O 0.023631 9.032515 -0.331486 21 O -0.002836 -0.331486 9.079820 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000315 -0.000825 0.001452 -0.001180 -0.011926 0.010627 2 H -0.000825 -0.000004 -0.001137 0.000398 0.001497 -0.000084 3 H 0.001452 -0.001137 0.003823 -0.000457 -0.001410 -0.000633 4 H -0.001180 0.000398 -0.000457 0.000633 0.001214 0.000805 5 C -0.011926 0.001497 -0.001410 0.001214 0.035121 -0.008686 6 C 0.010627 -0.000084 -0.000633 0.000805 -0.008686 0.028598 7 H -0.001545 -0.000169 0.000514 0.000321 0.003684 0.002736 8 H -0.000325 -0.000053 -0.000847 -0.000341 -0.009248 0.000188 9 C 0.000713 -0.000284 -0.000416 0.000040 0.002674 0.002810 10 H 0.000691 -0.000014 0.000316 0.000002 0.001476 -0.003038 11 H 0.001979 0.000176 -0.001633 -0.000095 -0.007267 0.005616 12 C -0.010267 0.000001 0.002339 0.000197 0.022910 0.005443 13 H -0.001398 -0.000131 0.000959 0.000059 0.005756 0.000543 14 H 0.000118 0.000011 0.000112 0.000019 0.001905 0.000988 15 H 0.004102 0.000033 -0.000582 -0.000470 -0.012005 -0.003071 16 C 0.000166 0.000329 0.000107 -0.000448 -0.002249 -0.001108 17 H 0.000011 0.000044 -0.000013 -0.000055 -0.000171 0.000210 18 H 0.000873 -0.000267 0.000086 -0.000299 -0.001748 -0.003322 19 H -0.000034 -0.000020 -0.000067 0.000023 -0.002311 0.000770 20 O -0.005114 -0.000639 0.001872 -0.000840 0.001135 -0.002326 21 O 0.010433 0.000687 -0.005807 -0.000125 -0.013863 -0.002201 7 8 9 10 11 12 1 C -0.001545 -0.000325 0.000713 0.000691 0.001979 -0.010267 2 H -0.000169 -0.000053 -0.000284 -0.000014 0.000176 0.000001 3 H 0.000514 -0.000847 -0.000416 0.000316 -0.001633 0.002339 4 H 0.000321 -0.000341 0.000040 0.000002 -0.000095 0.000197 5 C 0.003684 -0.009248 0.002674 0.001476 -0.007267 0.022910 6 C 0.002736 0.000188 0.002810 -0.003038 0.005616 0.005443 7 H 0.016724 -0.012140 0.001083 -0.000024 -0.001737 0.003717 8 H -0.012140 0.005223 0.001215 0.000015 0.003157 -0.001905 9 C 0.001083 0.001215 -0.017934 0.017246 -0.003241 -0.057505 10 H -0.000024 0.000015 0.017246 0.023360 -0.002969 -0.008005 11 H -0.001737 0.003157 -0.003241 -0.002969 0.010507 -0.008481 12 C 0.003717 -0.001905 -0.057505 -0.008005 -0.008481 0.865537 13 H 0.003004 -0.001689 0.004475 -0.000347 -0.003096 0.029893 14 H 0.000732 -0.000203 -0.000830 -0.000651 -0.000180 0.010783 15 H -0.007560 0.005273 0.004858 0.000636 0.003814 -0.043652 16 C -0.001435 0.001806 -0.000175 -0.000184 0.000002 -0.001179 17 H -0.000101 0.000077 0.000164 -0.000008 0.000076 -0.000419 18 H -0.001137 0.002120 0.000324 -0.000025 0.000053 0.000180 19 H -0.000291 0.000257 0.000182 -0.000016 0.000022 -0.000272 20 O 0.006559 -0.001995 -0.004703 -0.000460 -0.001883 0.041632 21 O -0.008684 0.004441 0.011597 0.001108 0.006885 -0.161563 13 14 15 16 17 18 1 C -0.001398 0.000118 0.004102 0.000166 0.000011 0.000873 2 H -0.000131 0.000011 0.000033 0.000329 0.000044 -0.000267 3 H 0.000959 0.000112 -0.000582 0.000107 -0.000013 0.000086 4 H 0.000059 0.000019 -0.000470 -0.000448 -0.000055 -0.000299 5 C 0.005756 0.001905 -0.012005 -0.002249 -0.000171 -0.001748 6 C 0.000543 0.000988 -0.003071 -0.001108 0.000210 -0.003322 7 H 0.003004 0.000732 -0.007560 -0.001435 -0.000101 -0.001137 8 H -0.001689 -0.000203 0.005273 0.001806 0.000077 0.002120 9 C 0.004475 -0.000830 0.004858 -0.000175 0.000164 0.000324 10 H -0.000347 -0.000651 0.000636 -0.000184 -0.000008 -0.000025 11 H -0.003096 -0.000180 0.003814 0.000002 0.000076 0.000053 12 C 0.029893 0.010783 -0.043652 -0.001179 -0.000419 0.000180 13 H -0.011000 0.000146 -0.010282 0.000147 -0.000111 0.000089 14 H 0.000146 -0.024996 0.001919 -0.000034 0.000041 -0.000057 15 H -0.010282 0.001919 -0.099260 -0.000858 0.000158 0.000006 16 C 0.000147 -0.000034 -0.000858 -0.000463 0.000015 0.000707 17 H -0.000111 0.000041 0.000158 0.000015 -0.000255 0.000521 18 H 0.000089 -0.000057 0.000006 0.000707 0.000521 -0.000119 19 H -0.000004 -0.000024 0.000177 -0.000236 -0.000723 0.001314 20 O 0.006587 -0.000256 -0.015760 0.000661 -0.000027 0.001026 21 O -0.027660 -0.002009 0.026347 0.004404 0.000257 0.000049 19 20 21 1 C -0.000034 -0.005114 0.010433 2 H -0.000020 -0.000639 0.000687 3 H -0.000067 0.001872 -0.005807 4 H 0.000023 -0.000840 -0.000125 5 C -0.002311 0.001135 -0.013863 6 C 0.000770 -0.002326 -0.002201 7 H -0.000291 0.006559 -0.008684 8 H 0.000257 -0.001995 0.004441 9 C 0.000182 -0.004703 0.011597 10 H -0.000016 -0.000460 0.001108 11 H 0.000022 -0.001883 0.006885 12 C -0.000272 0.041632 -0.161563 13 H -0.000004 0.006587 -0.027660 14 H -0.000024 -0.000256 -0.002009 15 H 0.000177 -0.015760 0.026347 16 C -0.000236 0.000661 0.004404 17 H -0.000723 -0.000027 0.000257 18 H 0.001314 0.001026 0.000049 19 H 0.000257 0.000720 0.000625 20 O 0.000720 0.080322 -0.050105 21 O 0.000625 -0.050105 0.591582 Mulliken charges and spin densities: 1 2 1 C -1.293759 -0.001135 2 H 0.269975 -0.000450 3 H 0.337811 -0.001424 4 H 0.220922 -0.000600 5 C 2.283404 0.006489 6 C -0.885525 0.034867 7 H 0.362818 0.004250 8 H 0.316226 -0.004976 9 C -0.400284 -0.037706 10 H 0.278598 0.029110 11 H 0.174581 0.001704 12 C -0.766924 0.689385 13 H 0.238775 -0.004062 14 H 0.234588 -0.012467 15 H 0.451291 -0.146178 16 C -1.490368 -0.000025 17 H 0.238547 -0.000310 18 H 0.275659 0.000375 19 H 0.262413 0.000348 20 O -0.595699 0.056406 21 O -0.513048 0.386397 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.465050 -0.003609 5 C 2.283404 0.006489 6 C -0.206481 0.034142 9 C 0.052894 -0.006892 12 C -0.293560 0.672856 16 C -0.713750 0.000388 20 O -0.595699 0.056406 21 O -0.061757 0.240220 APT charges: 1 1 C -0.024312 2 H 0.000397 3 H 0.007682 4 H 0.000907 5 C 0.435176 6 C 0.020695 7 H -0.031785 8 H -0.010013 9 C -0.018557 10 H -0.015444 11 H -0.010623 12 C 0.322648 13 H -0.028912 14 H -0.037205 15 H -0.281324 16 C 0.013220 17 H 0.000526 18 H -0.003058 19 H 0.000048 20 O -0.438024 21 O 0.097960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015326 5 C 0.435176 6 C -0.021103 9 C -0.044624 12 C 0.256530 16 C 0.010735 20 O -0.438024 21 O -0.183364 Electronic spatial extent (au): = 1012.2904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4854 Y= -2.8424 Z= 0.5034 Tot= 2.9271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4175 YY= -55.0415 ZZ= -50.9139 XY= 0.0388 XZ= -0.5279 YZ= 0.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3734 YY= -4.2505 ZZ= -0.1229 XY= 0.0388 XZ= -0.5279 YZ= 0.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7413 YYY= -1.0413 ZZZ= -3.3637 XYY= -1.6007 XXY= 5.1583 XXZ= 0.1562 XZZ= 1.6272 YZZ= 1.8983 YYZ= 1.4636 XYZ= -0.2775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.7896 YYYY= -369.4865 ZZZZ= -248.5122 XXXY= 3.8445 XXXZ= 4.5854 YYYX= -2.5596 YYYZ= -2.4666 ZZZX= 1.9321 ZZZY= 0.3741 XXYY= -178.9954 XXZZ= -165.2484 YYZZ= -103.8256 XXYZ= 0.3852 YYXZ= -2.6861 ZZXY= 1.4215 N-N= 4.275370589894D+02 E-N=-1.757463066677D+03 KE= 3.844356016978D+02 Exact polarizability: 109.263 -6.029 84.734 -0.456 1.508 76.969 Approx polarizability: 103.144 -4.766 94.980 1.544 1.546 86.216 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00012 0.13143 0.04690 0.04384 2 H(1) -0.00011 -0.50911 -0.18166 -0.16982 3 H(1) -0.00003 -0.13599 -0.04853 -0.04536 4 H(1) 0.00009 0.40831 0.14569 0.13620 5 C(13) -0.00086 -0.96200 -0.34326 -0.32089 6 C(13) 0.01901 21.36801 7.62464 7.12760 7 H(1) -0.00020 -0.87521 -0.31230 -0.29194 8 H(1) 0.00011 0.50944 0.18178 0.16993 9 C(13) -0.01415 -15.90309 -5.67462 -5.30470 10 H(1) 0.01543 68.98741 24.61642 23.01172 11 H(1) 0.00230 10.28914 3.67142 3.43209 12 C(13) 0.08574 96.38645 34.39308 32.15106 13 H(1) -0.00471 -21.04843 -7.51060 -7.02100 14 H(1) -0.00442 -19.73547 -7.04211 -6.58304 15 H(1) -0.02689 -120.17648 -42.88195 -40.08656 16 C(13) -0.00098 -1.10025 -0.39260 -0.36700 17 H(1) -0.00002 -0.09287 -0.03314 -0.03098 18 H(1) -0.00006 -0.26237 -0.09362 -0.08752 19 H(1) 0.00016 0.72276 0.25790 0.24109 20 O(17) 0.01283 -7.77515 -2.77437 -2.59351 21 O(17) 0.03522 -21.34827 -7.61759 -7.12101 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000944 -0.001575 0.000631 2 Atom 0.000806 -0.000368 -0.000438 3 Atom -0.001490 -0.002149 0.003639 4 Atom 0.002963 -0.002518 -0.000444 5 Atom 0.004801 0.000913 -0.005714 6 Atom 0.000621 0.007480 -0.008101 7 Atom 0.000046 0.002125 -0.002171 8 Atom 0.000862 0.002565 -0.003427 9 Atom -0.008846 0.023504 -0.014658 10 Atom -0.003041 0.009920 -0.006879 11 Atom -0.004804 0.000118 0.004687 12 Atom 0.032175 0.306112 -0.338288 13 Atom 0.031683 -0.008174 -0.023509 14 Atom -0.028698 -0.020062 0.048760 15 Atom 0.085322 0.031464 -0.116786 16 Atom 0.001888 0.000512 -0.002400 17 Atom 0.001689 -0.000601 -0.001088 18 Atom 0.001495 -0.000047 -0.001448 19 Atom 0.003447 -0.001396 -0.002051 20 Atom 0.196573 -0.037018 -0.159555 21 Atom 0.429603 0.232244 -0.661848 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002620 -0.005219 -0.001966 2 Atom 0.001638 -0.002140 -0.001509 3 Atom 0.001170 -0.005175 -0.004057 4 Atom 0.001168 -0.003858 -0.000994 5 Atom 0.006200 -0.001014 -0.001762 6 Atom 0.010850 0.003201 0.005449 7 Atom 0.004054 0.003454 0.004328 8 Atom 0.003449 -0.000660 -0.000733 9 Atom -0.003510 -0.002224 -0.005062 10 Atom -0.000644 -0.002224 -0.003289 11 Atom 0.000898 -0.004018 -0.009531 12 Atom -0.520974 -0.110970 0.145713 13 Atom 0.004538 0.032564 0.022617 14 Atom -0.022570 -0.004285 0.001397 15 Atom -0.173300 -0.041596 0.036795 16 Atom 0.002001 0.000548 0.000730 17 Atom 0.001868 0.002100 0.001378 18 Atom 0.001751 0.000142 0.000159 19 Atom 0.001475 0.000637 0.000243 20 Atom -0.222740 -0.144878 0.036200 21 Atom -1.244566 -0.569663 0.540666 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.607 -0.217 -0.202 0.7258 -0.2078 0.6558 1 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.0939 0.9145 0.3937 Bcc 0.0072 0.968 0.345 0.323 0.6815 0.3473 -0.6442 Baa -0.0021 -1.131 -0.403 -0.377 0.4400 0.3134 0.8415 2 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 -0.5771 0.8167 -0.0024 Bcc 0.0036 1.942 0.693 0.648 0.6880 0.4846 -0.5402 Baa -0.0054 -2.877 -1.027 -0.960 0.6276 0.5096 0.5885 3 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.6247 0.7808 -0.0099 Bcc 0.0084 4.496 1.604 1.500 -0.4645 -0.3615 0.8084 Baa -0.0031 -1.647 -0.588 -0.549 0.3733 0.5456 0.7504 4 H(1) Bbb -0.0027 -1.425 -0.508 -0.475 -0.4305 0.8183 -0.3808 Bcc 0.0058 3.072 1.096 1.025 0.8218 0.1809 -0.5403 Baa -0.0062 -0.832 -0.297 -0.277 -0.0882 0.3113 0.9462 5 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 -0.5994 0.7421 -0.3000 Bcc 0.0096 1.286 0.459 0.429 0.7956 0.5936 -0.1211 Baa -0.0098 -1.319 -0.471 -0.440 0.0555 -0.3313 0.9419 6 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.8211 -0.5216 -0.2318 Bcc 0.0170 2.282 0.814 0.761 0.5681 0.7862 0.2431 Baa -0.0051 -2.733 -0.975 -0.912 -0.3141 -0.3511 0.8821 7 H(1) Bbb -0.0031 -1.653 -0.590 -0.551 0.7784 -0.6271 0.0276 Bcc 0.0082 4.386 1.565 1.463 0.5435 0.6953 0.4702 Baa -0.0035 -1.889 -0.674 -0.630 0.0997 0.0629 0.9930 8 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.7833 -0.6204 -0.0394 Bcc 0.0054 2.869 1.024 0.957 0.6136 0.7818 -0.1111 Baa -0.0163 -2.187 -0.780 -0.730 0.3463 0.1483 0.9263 9 C(13) Bbb -0.0082 -1.097 -0.391 -0.366 0.9332 0.0465 -0.3563 Bcc 0.0245 3.284 1.172 1.095 -0.0959 0.9878 -0.1223 Baa -0.0085 -4.523 -1.614 -1.509 0.3904 0.1752 0.9038 10 H(1) Bbb -0.0021 -1.103 -0.393 -0.368 0.9205 -0.0566 -0.3867 Bcc 0.0105 5.626 2.007 1.877 -0.0166 0.9829 -0.1834 Baa -0.0085 -4.515 -1.611 -1.506 0.5099 0.6149 0.6016 11 H(1) Bbb -0.0045 -2.413 -0.861 -0.805 0.8352 -0.5213 -0.1751 Bcc 0.0130 6.928 2.472 2.311 -0.2059 -0.5917 0.7794 Baa -0.3706 -49.726 -17.744 -16.587 -0.5031 -0.5337 0.6798 12 C(13) Bbb -0.3684 -49.435 -17.640 -16.490 0.6202 0.3248 0.7140 Bcc 0.7390 99.162 35.383 33.077 -0.6019 0.7808 0.1676 Baa -0.0478 -25.502 -9.100 -8.507 -0.3183 -0.4422 0.8385 13 H(1) Bbb -0.0024 -1.272 -0.454 -0.424 -0.4038 0.8635 0.3021 Bcc 0.0502 26.774 9.554 8.931 0.8577 0.2424 0.4534 Baa -0.0474 -25.301 -9.028 -8.439 0.7718 0.6354 0.0251 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.6324 0.7710 -0.0751 Bcc 0.0491 26.201 9.349 8.740 -0.0671 0.0420 0.9969 Baa -0.1255 -66.940 -23.886 -22.329 0.0487 -0.1767 0.9831 15 H(1) Bbb -0.1169 -62.371 -22.255 -20.805 0.6593 0.7450 0.1012 Bcc 0.2424 129.311 46.141 43.133 0.7503 -0.6432 -0.1528 Baa -0.0026 -0.345 -0.123 -0.115 -0.0229 -0.2160 0.9761 16 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 -0.6001 0.7839 0.1593 Bcc 0.0034 0.462 0.165 0.154 0.7996 0.5821 0.1476 Baa -0.0024 -1.261 -0.450 -0.421 -0.2703 -0.3988 0.8763 17 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.5713 0.7991 0.1874 Bcc 0.0040 2.122 0.757 0.708 0.7750 0.4500 0.4438 Baa -0.0015 -0.784 -0.280 -0.261 0.0652 -0.1897 0.9797 18 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.5448 0.8158 0.1942 Bcc 0.0026 1.412 0.504 0.471 0.8361 0.5463 0.0502 Baa -0.0021 -1.142 -0.407 -0.381 -0.0567 -0.2067 0.9768 19 H(1) Bbb -0.0018 -0.960 -0.342 -0.320 -0.2867 0.9405 0.1823 Bcc 0.0039 2.101 0.750 0.701 0.9563 0.2697 0.1126 Baa -0.2294 16.601 5.924 5.538 0.4773 0.4059 0.7794 20 O(17) Bbb -0.1406 10.172 3.630 3.393 0.2687 0.7770 -0.5692 Bcc 0.3700 -26.773 -9.553 -8.930 0.8366 -0.4811 -0.2618 Baa -0.9244 66.890 23.868 22.312 0.4371 0.7214 -0.5372 21 O(17) Bbb -0.9028 65.323 23.309 21.789 0.5652 0.2444 0.7880 Bcc 1.8272 -132.213 -47.177 -44.102 0.6997 -0.6480 -0.3009 --------------------------------------------------------------------------------- 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 ----1960.7578 0.0004 0.0008 0.0008 8.6610 9.7302 Low frequencies --- 14.0852 103.6593 171.4125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.7868534 5.8329985 4.8503197 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 -- -1960.7577 103.6547 171.4072 Red. masses -- 1.1121 2.6577 1.7590 Frc consts -- 2.5190 0.0168 0.0304 IR Inten -- 1426.2045 1.2557 0.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.15 0.01 0.00 0.03 0.08 -0.02 2 1 0.00 0.00 0.00 -0.26 0.03 -0.05 -0.37 0.24 -0.07 3 1 0.00 0.00 0.00 -0.19 -0.06 0.09 0.10 -0.30 0.05 4 1 0.00 0.00 0.00 -0.11 0.06 -0.08 0.35 0.38 -0.06 5 6 0.00 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.13 -0.02 -0.07 0.04 7 1 0.00 0.00 0.00 -0.05 -0.17 0.15 -0.09 -0.16 0.05 8 1 -0.01 0.01 0.00 0.03 0.04 0.29 -0.01 -0.03 0.15 9 6 0.01 -0.01 0.00 0.04 0.09 0.01 0.02 -0.05 -0.07 10 1 -0.02 -0.01 0.01 0.03 0.06 0.14 0.06 0.00 -0.23 11 1 -0.01 0.00 0.00 0.11 0.28 -0.01 0.10 -0.20 -0.04 12 6 -0.04 0.06 0.01 -0.02 -0.01 -0.23 -0.06 0.07 0.03 13 1 0.04 -0.09 -0.03 0.11 -0.04 -0.45 -0.01 -0.02 -0.02 14 1 0.07 -0.09 0.01 -0.26 -0.08 -0.25 -0.18 0.25 0.02 15 1 0.76 -0.61 -0.13 0.05 0.01 -0.09 -0.03 0.06 0.20 16 6 0.00 0.00 0.00 0.06 0.00 -0.10 0.01 0.01 0.01 17 1 0.00 0.00 0.00 0.16 0.06 -0.09 -0.03 0.15 -0.01 18 1 0.00 0.00 0.00 0.06 -0.03 -0.19 0.07 -0.06 -0.10 19 1 0.00 0.00 0.00 0.02 -0.03 -0.13 -0.03 -0.05 0.13 20 8 0.02 0.02 0.01 0.03 0.00 0.07 0.08 -0.07 -0.06 21 8 -0.05 0.00 -0.01 0.05 -0.06 0.10 -0.07 0.03 0.07 4 5 6 A A A Frequencies -- 223.3939 250.7949 270.7618 Red. masses -- 1.1750 1.5442 1.8929 Frc consts -- 0.0345 0.0572 0.0818 IR Inten -- 0.1300 0.4305 0.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.07 -0.05 0.01 -0.07 0.13 0.01 2 1 -0.20 0.05 -0.05 0.45 -0.19 0.09 0.19 0.07 0.14 3 1 0.02 -0.20 0.06 0.04 0.29 -0.10 -0.14 0.46 -0.04 4 1 0.14 0.13 0.03 -0.20 -0.31 0.07 -0.30 -0.06 -0.10 5 6 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.04 0.04 6 6 0.01 0.03 -0.01 -0.02 -0.06 0.04 -0.02 0.02 0.02 7 1 0.02 0.06 -0.01 -0.02 -0.13 0.05 -0.10 0.02 0.02 8 1 0.01 0.02 -0.03 -0.04 -0.02 0.10 -0.04 0.04 0.04 9 6 0.00 0.01 0.02 -0.04 -0.01 0.04 0.05 -0.12 -0.11 10 1 -0.03 -0.01 0.07 0.00 0.01 0.07 -0.01 -0.11 -0.37 11 1 -0.03 0.05 0.01 -0.05 0.02 0.04 0.17 -0.34 -0.07 12 6 0.05 -0.03 0.01 -0.10 0.00 -0.01 0.01 -0.02 0.02 13 1 -0.01 0.03 0.08 -0.02 -0.06 -0.13 -0.01 -0.03 0.07 14 1 0.15 -0.11 0.02 -0.26 0.04 -0.02 0.04 0.08 0.02 15 1 0.00 -0.04 -0.10 -0.02 0.05 0.09 -0.02 -0.05 0.06 16 6 0.00 -0.01 0.00 0.03 0.06 -0.04 0.07 -0.11 -0.02 17 1 -0.06 0.49 -0.04 0.03 0.40 -0.06 0.13 -0.03 -0.02 18 1 0.28 -0.27 -0.36 0.14 -0.08 -0.31 0.23 -0.20 -0.09 19 1 -0.21 -0.29 0.38 -0.05 -0.06 0.19 -0.09 -0.26 -0.02 20 8 -0.05 0.02 0.01 0.05 -0.03 -0.02 -0.03 0.05 0.04 21 8 0.02 -0.02 -0.05 -0.02 0.08 -0.02 0.01 0.02 0.02 7 8 9 A A A Frequencies -- 304.0050 312.0183 377.6214 Red. masses -- 2.7707 2.4453 2.5254 Frc consts -- 0.1509 0.1403 0.2122 IR Inten -- 2.2365 0.7254 3.4053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.07 0.13 0.07 -0.04 0.18 0.09 0.01 2 1 0.25 0.06 0.09 0.03 0.13 -0.01 0.28 0.14 0.21 3 1 -0.09 0.45 -0.14 0.18 -0.03 -0.08 0.31 0.14 -0.23 4 1 -0.25 -0.08 -0.18 0.25 0.17 -0.03 0.23 0.12 0.09 5 6 -0.03 -0.02 -0.05 0.04 0.04 -0.05 -0.05 -0.02 -0.02 6 6 0.00 0.02 -0.07 0.02 0.04 -0.09 -0.02 -0.02 0.05 7 1 0.01 0.07 -0.08 0.15 0.18 -0.09 -0.06 -0.19 0.07 8 1 0.07 -0.03 -0.11 -0.08 0.01 -0.26 0.01 0.03 0.21 9 6 -0.02 0.11 -0.02 -0.09 -0.02 0.10 0.02 0.02 -0.01 10 1 -0.01 0.09 0.13 -0.07 -0.03 0.27 0.01 0.01 -0.01 11 1 -0.12 0.21 -0.04 -0.19 0.13 0.07 0.05 0.03 -0.01 12 6 0.08 0.05 -0.01 -0.11 -0.09 -0.04 0.04 0.01 0.00 13 1 0.08 -0.03 0.03 0.01 -0.14 -0.25 -0.10 0.17 0.17 14 1 0.10 0.07 -0.01 -0.36 -0.12 -0.05 0.28 -0.09 0.02 15 1 0.08 0.03 0.04 -0.03 -0.03 0.08 -0.08 -0.05 -0.14 16 6 -0.12 -0.02 0.10 0.06 -0.15 0.00 0.00 0.06 -0.14 17 1 -0.32 0.15 0.05 0.05 -0.24 0.00 0.17 0.10 -0.11 18 1 0.04 -0.12 0.03 0.20 -0.17 0.10 -0.13 0.08 -0.26 19 1 -0.18 -0.13 0.35 -0.06 -0.25 -0.07 0.05 0.12 -0.23 20 8 0.11 -0.08 -0.07 -0.02 0.09 0.01 -0.12 0.00 0.03 21 8 0.00 -0.15 0.15 -0.02 0.02 0.10 -0.08 -0.14 0.06 10 11 12 A A A Frequencies -- 419.4211 425.3240 478.2747 Red. masses -- 1.9522 3.0944 2.3446 Frc consts -- 0.2023 0.3298 0.3160 IR Inten -- 0.7748 0.6540 2.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.06 -0.02 -0.02 -0.13 0.02 -0.04 0.10 2 1 0.10 -0.18 -0.20 0.03 -0.07 -0.20 0.11 -0.15 -0.04 3 1 0.09 -0.19 -0.07 -0.08 0.03 -0.07 0.10 -0.17 0.05 4 1 0.04 -0.13 0.14 -0.10 -0.09 -0.14 0.01 -0.09 0.38 5 6 -0.02 0.08 -0.09 0.04 0.04 -0.11 -0.08 0.09 0.04 6 6 -0.09 -0.01 0.09 0.14 0.01 0.07 -0.02 0.19 0.06 7 1 -0.20 -0.42 0.14 0.22 -0.12 0.09 0.02 0.34 0.04 8 1 -0.10 0.17 0.47 0.03 0.08 0.12 -0.02 0.12 -0.10 9 6 -0.04 0.03 -0.04 0.19 -0.12 0.10 0.03 0.01 0.03 10 1 -0.08 0.02 -0.08 0.14 -0.13 -0.03 -0.12 -0.05 -0.18 11 1 0.02 0.01 -0.03 0.28 -0.18 0.12 0.19 -0.14 0.05 12 6 0.03 0.02 0.02 0.02 -0.07 -0.01 0.07 -0.03 0.02 13 1 -0.03 -0.01 0.16 0.12 0.01 -0.25 0.27 -0.25 -0.23 14 1 0.19 0.02 0.03 -0.26 -0.08 -0.02 -0.29 0.13 -0.01 15 1 0.05 0.02 -0.03 -0.09 -0.12 0.10 0.03 -0.04 0.20 16 6 -0.05 -0.09 0.01 -0.08 0.09 0.07 -0.02 -0.02 -0.05 17 1 -0.15 -0.21 0.00 -0.34 0.14 0.02 0.13 -0.04 -0.03 18 1 0.12 -0.10 0.18 -0.09 0.11 0.12 0.02 -0.04 -0.08 19 1 -0.15 -0.18 0.00 0.02 0.14 0.30 -0.10 -0.07 -0.18 20 8 0.03 0.10 -0.04 -0.10 0.10 -0.05 0.04 -0.05 -0.13 21 8 0.06 0.01 0.04 -0.10 -0.03 0.04 -0.06 -0.07 0.00 13 14 15 A A A Frequencies -- 543.0320 577.5653 632.4248 Red. masses -- 2.2205 2.6182 2.3400 Frc consts -- 0.3858 0.5146 0.5514 IR Inten -- 5.8700 0.9489 0.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.03 2 1 0.02 0.12 0.19 -0.04 -0.03 -0.07 -0.04 0.00 -0.07 3 1 0.12 0.05 -0.19 -0.10 0.02 0.16 -0.06 0.02 0.06 4 1 0.12 0.11 -0.05 -0.07 -0.04 -0.04 -0.02 -0.01 -0.13 5 6 -0.09 -0.09 -0.01 0.07 0.03 0.02 0.06 0.01 -0.01 6 6 0.00 -0.05 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.03 7 1 0.01 -0.08 0.00 -0.18 -0.22 -0.02 -0.09 -0.18 -0.01 8 1 0.08 -0.07 0.02 -0.03 0.07 0.18 -0.02 0.08 0.16 9 6 0.03 0.03 0.00 -0.05 0.01 -0.08 -0.06 0.05 -0.03 10 1 0.02 0.01 0.06 -0.08 -0.06 0.31 0.00 0.09 -0.02 11 1 0.01 0.04 0.00 -0.23 0.30 -0.12 -0.14 -0.02 -0.02 12 6 0.14 -0.01 0.04 0.18 -0.11 -0.03 -0.03 0.08 0.11 13 1 0.42 -0.46 -0.22 0.25 -0.45 0.05 0.22 -0.28 -0.15 14 1 -0.25 0.26 0.01 0.27 -0.01 -0.03 -0.52 0.52 0.07 15 1 0.12 0.02 0.26 0.01 -0.01 0.17 0.03 -0.07 0.13 16 6 -0.15 -0.04 -0.08 0.13 0.04 0.06 0.11 0.03 0.05 17 1 -0.14 -0.04 -0.08 0.16 0.04 0.07 0.09 0.04 0.05 18 1 -0.18 -0.04 -0.09 0.11 0.04 0.05 0.10 0.04 0.06 19 1 -0.12 -0.02 -0.07 0.14 0.05 0.04 0.13 0.05 0.08 20 8 -0.02 0.01 0.10 -0.04 0.00 -0.04 -0.11 0.02 0.02 21 8 0.04 0.12 -0.03 -0.19 0.07 0.04 0.07 -0.17 -0.08 16 17 18 A A A Frequencies -- 725.1952 826.6756 863.8395 Red. masses -- 2.4720 1.6289 2.1126 Frc consts -- 0.7660 0.6559 0.9288 IR Inten -- 4.0574 13.0873 1.4298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.19 0.01 0.00 -0.10 0.01 -0.02 0.09 2 1 -0.03 -0.02 0.09 0.06 -0.04 -0.15 -0.09 0.08 0.21 3 1 -0.06 -0.02 0.25 0.05 -0.05 -0.14 -0.08 0.11 0.18 4 1 -0.07 0.00 0.30 0.03 -0.01 0.01 0.01 0.02 -0.14 5 6 -0.03 0.06 0.00 -0.01 0.06 0.01 0.07 -0.03 -0.04 6 6 0.05 -0.15 -0.09 -0.03 0.07 0.03 0.12 0.18 -0.07 7 1 -0.03 -0.22 -0.09 -0.10 0.12 0.02 -0.08 -0.37 -0.01 8 1 0.02 -0.09 0.01 -0.10 0.09 0.00 0.15 0.40 0.48 9 6 0.09 -0.08 -0.01 0.06 -0.09 -0.02 -0.01 0.02 -0.05 10 1 0.25 -0.05 0.46 -0.06 -0.21 0.42 -0.14 -0.07 0.01 11 1 -0.21 0.28 -0.08 -0.04 0.35 -0.09 -0.18 0.01 -0.06 12 6 -0.01 0.03 0.01 0.00 -0.01 -0.03 -0.08 -0.08 0.04 13 1 -0.07 0.19 0.02 -0.19 0.30 0.14 -0.13 0.06 0.04 14 1 -0.10 0.30 0.00 -0.01 0.46 -0.04 -0.10 -0.10 0.04 15 1 -0.04 -0.13 0.12 -0.07 -0.23 0.25 -0.03 -0.08 0.07 16 6 -0.07 -0.01 -0.04 0.00 0.02 0.00 -0.06 -0.04 -0.06 17 1 0.00 -0.05 -0.03 0.00 -0.04 0.00 -0.22 0.01 -0.10 18 1 -0.01 -0.04 -0.05 0.09 0.00 0.06 -0.16 0.01 -0.04 19 1 -0.16 -0.07 -0.14 -0.07 -0.05 -0.03 0.06 0.06 0.07 20 8 0.01 0.11 -0.10 0.02 -0.09 0.09 0.02 -0.05 0.03 21 8 0.03 -0.04 0.01 -0.01 0.01 -0.04 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 881.9298 922.6053 953.1085 Red. masses -- 1.9643 1.6661 1.4035 Frc consts -- 0.9002 0.8356 0.7512 IR Inten -- 10.1455 7.1515 0.4877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.01 -0.05 -0.01 -0.10 -0.03 0.05 2 1 0.03 -0.05 -0.16 -0.06 0.08 0.21 0.06 0.09 0.46 3 1 -0.02 -0.04 0.09 0.01 0.07 -0.10 0.19 0.00 -0.41 4 1 -0.05 -0.02 0.15 0.06 0.03 -0.19 0.13 0.15 0.25 5 6 0.02 0.14 -0.04 -0.04 -0.08 0.02 -0.05 -0.02 -0.07 6 6 -0.03 -0.05 -0.11 -0.11 0.04 -0.08 0.00 0.00 0.00 7 1 -0.08 -0.24 -0.09 -0.23 -0.14 -0.06 0.07 -0.02 0.01 8 1 -0.06 0.06 0.10 -0.13 0.13 0.12 0.01 -0.01 -0.02 9 6 0.03 0.00 0.05 0.03 -0.04 0.07 -0.01 0.01 0.00 10 1 0.14 0.08 -0.09 -0.14 -0.13 0.04 -0.04 -0.01 -0.01 11 1 -0.12 -0.23 0.08 -0.14 -0.15 0.07 0.05 0.01 0.00 12 6 0.04 0.04 0.03 0.10 0.05 0.00 0.00 -0.01 -0.01 13 1 0.18 0.14 -0.28 0.09 0.60 -0.31 -0.03 0.01 0.03 14 1 -0.12 -0.39 0.02 -0.20 -0.13 -0.01 0.01 0.06 -0.01 15 1 0.01 0.15 -0.17 -0.01 -0.08 0.02 -0.01 -0.03 0.04 16 6 -0.01 0.06 -0.03 0.04 -0.02 0.05 0.11 0.04 -0.03 17 1 -0.07 -0.17 -0.03 0.19 0.08 0.07 -0.34 -0.10 -0.10 18 1 0.34 -0.01 0.20 -0.11 -0.01 -0.11 0.29 0.09 0.33 19 1 -0.28 -0.17 -0.12 0.13 0.07 0.00 0.11 -0.02 0.28 20 8 0.00 -0.11 0.10 0.02 0.04 -0.04 0.01 0.00 0.00 21 8 -0.04 0.00 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 968.8943 1016.6879 1039.7669 Red. masses -- 1.9221 1.3434 1.3589 Frc consts -- 1.0631 0.8182 0.8656 IR Inten -- 3.7014 2.8939 4.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.10 -0.03 0.06 -0.02 -0.01 0.09 0.00 2 1 -0.11 0.04 0.02 0.13 -0.10 -0.19 0.11 -0.12 -0.30 3 1 -0.17 0.11 0.40 0.08 -0.15 -0.09 0.02 -0.15 0.07 4 1 -0.05 -0.05 -0.22 -0.04 0.00 0.37 -0.09 -0.04 0.35 5 6 0.14 0.00 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 6 6 -0.09 -0.01 0.05 -0.01 0.03 0.01 0.03 -0.05 -0.01 7 1 0.14 0.14 0.05 -0.23 0.09 -0.02 0.09 -0.05 0.00 8 1 -0.36 0.01 -0.20 -0.11 0.07 0.00 0.24 -0.15 0.00 9 6 -0.06 -0.04 0.06 0.02 -0.06 -0.02 -0.07 0.08 0.00 10 1 -0.17 -0.08 -0.06 0.15 -0.01 0.18 -0.24 0.01 -0.21 11 1 0.14 -0.04 0.07 -0.20 0.04 -0.05 -0.01 -0.14 0.03 12 6 0.07 0.07 -0.06 -0.01 0.05 0.03 0.05 -0.05 -0.01 13 1 0.04 0.10 -0.01 0.11 -0.10 -0.10 -0.08 0.39 -0.04 14 1 0.09 0.26 -0.07 -0.02 -0.14 0.03 -0.10 0.01 -0.02 15 1 0.02 0.02 -0.01 0.07 0.20 -0.26 -0.05 -0.33 0.36 16 6 -0.02 -0.04 -0.10 0.03 -0.09 -0.03 0.02 -0.04 -0.01 17 1 -0.44 -0.05 -0.18 -0.21 0.13 -0.08 -0.07 0.06 -0.03 18 1 -0.05 0.04 0.08 -0.30 0.05 -0.07 -0.12 0.02 -0.03 19 1 0.10 0.02 0.19 0.36 0.17 0.25 0.15 0.07 0.10 20 8 -0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.01 0.03 21 8 -0.01 -0.01 -0.01 0.03 0.02 0.03 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1071.7184 1085.4795 1099.4916 Red. masses -- 5.3111 1.8857 1.5533 Frc consts -- 3.5941 1.3091 1.1064 IR Inten -- 14.0368 4.4217 1.8318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.03 0.01 -0.01 0.04 -0.02 -0.02 2 1 0.04 -0.02 -0.05 0.04 -0.01 0.01 -0.04 0.01 -0.03 3 1 0.03 -0.05 -0.07 0.05 -0.04 -0.10 -0.05 0.05 0.08 4 1 0.01 0.00 0.05 0.01 0.02 0.12 0.01 -0.03 -0.20 5 6 0.01 -0.03 0.07 -0.01 0.00 -0.01 0.02 -0.03 0.06 6 6 0.05 -0.01 0.06 0.14 0.01 0.03 0.02 -0.01 0.11 7 1 -0.10 0.12 0.03 0.31 -0.14 0.07 -0.26 0.33 0.04 8 1 0.13 -0.08 -0.01 0.17 0.01 0.08 0.33 -0.21 -0.04 9 6 -0.03 -0.03 -0.05 -0.14 -0.12 0.02 -0.02 0.00 -0.10 10 1 -0.05 -0.07 0.10 -0.42 -0.28 0.04 -0.05 -0.05 0.11 11 1 -0.24 -0.05 -0.06 -0.27 -0.18 0.02 -0.33 0.01 -0.12 12 6 0.02 0.00 0.04 0.05 0.09 -0.06 0.02 -0.01 0.06 13 1 0.06 0.01 -0.06 0.08 0.04 -0.06 0.06 0.25 -0.18 14 1 -0.17 0.04 0.02 0.05 0.28 -0.07 -0.19 -0.26 0.05 15 1 -0.19 0.48 -0.46 0.13 0.23 -0.35 0.01 -0.06 -0.03 16 6 -0.03 -0.05 -0.02 -0.03 0.03 0.03 0.00 0.06 -0.07 17 1 -0.12 0.00 -0.04 0.17 -0.01 0.07 -0.24 -0.16 -0.10 18 1 -0.16 0.00 -0.05 0.07 -0.03 -0.04 0.23 0.04 0.20 19 1 0.02 0.00 0.04 -0.13 -0.04 -0.13 -0.15 -0.11 0.05 20 8 0.28 0.22 0.17 -0.03 -0.03 -0.02 -0.04 0.01 -0.05 21 8 -0.24 -0.16 -0.18 0.02 0.02 0.03 0.02 0.01 0.03 28 29 30 A A A Frequencies -- 1175.0774 1208.0643 1240.2024 Red. masses -- 1.4675 2.0071 1.7241 Frc consts -- 1.1939 1.7258 1.5625 IR Inten -- 5.6126 33.6399 2.3536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 -0.05 -0.06 0.01 -0.03 -0.02 -0.04 2 1 0.01 0.04 0.21 0.00 0.06 0.29 0.06 -0.03 0.01 3 1 0.05 0.06 -0.20 0.04 0.09 -0.19 0.07 -0.02 -0.20 4 1 0.12 0.09 -0.03 0.12 0.11 0.01 0.06 0.06 -0.01 5 6 0.06 0.09 0.03 0.11 0.14 -0.07 0.08 0.02 0.15 6 6 0.06 -0.01 0.05 -0.01 -0.06 0.06 0.02 -0.02 -0.05 7 1 -0.02 0.10 0.03 0.23 0.09 0.05 -0.41 0.07 -0.09 8 1 -0.17 0.06 -0.02 -0.17 -0.07 -0.15 0.03 0.05 0.11 9 6 -0.07 -0.03 0.00 -0.02 0.06 -0.10 -0.02 0.04 0.10 10 1 0.29 0.18 -0.02 -0.02 0.05 -0.02 0.24 0.22 -0.14 11 1 -0.35 -0.19 0.01 0.13 0.17 -0.11 -0.05 -0.27 0.14 12 6 0.01 0.08 -0.05 0.04 -0.10 0.09 0.03 -0.09 -0.05 13 1 0.07 -0.06 -0.06 -0.03 0.35 -0.07 -0.15 0.06 0.18 14 1 0.21 -0.26 -0.03 -0.35 0.04 0.06 -0.07 0.49 -0.07 15 1 -0.19 -0.21 0.54 0.18 0.01 -0.36 0.17 -0.01 -0.26 16 6 -0.04 -0.03 0.01 -0.04 -0.05 0.05 -0.02 0.01 -0.04 17 1 0.02 0.06 0.01 0.14 0.13 0.06 -0.17 -0.06 -0.07 18 1 -0.14 -0.02 -0.10 -0.21 -0.06 -0.20 -0.04 0.03 0.02 19 1 -0.01 0.02 -0.07 0.03 0.07 -0.14 -0.10 -0.07 -0.01 20 8 0.01 0.00 0.01 -0.01 -0.04 0.01 -0.02 0.00 -0.04 21 8 0.00 -0.03 -0.02 -0.01 0.02 0.02 -0.01 0.01 0.02 31 32 33 A A A Frequencies -- 1256.4302 1291.0165 1320.6680 Red. masses -- 2.1920 1.5574 1.5561 Frc consts -- 2.0388 1.5294 1.5991 IR Inten -- 10.0610 2.5568 10.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 0.02 0.04 0.02 0.00 0.01 -0.02 2 1 0.24 -0.08 0.04 -0.02 0.01 -0.05 0.03 -0.06 -0.16 3 1 0.09 -0.22 -0.14 -0.04 -0.06 0.16 0.08 -0.06 -0.11 4 1 0.00 0.07 0.38 -0.09 -0.07 0.13 -0.03 -0.01 -0.12 5 6 0.22 -0.17 0.00 -0.05 -0.12 -0.11 -0.04 -0.02 0.17 6 6 -0.02 0.02 0.00 0.02 0.05 0.07 0.05 0.00 -0.03 7 1 -0.18 0.09 -0.02 0.08 0.06 0.07 0.45 -0.27 0.04 8 1 -0.29 0.13 -0.03 -0.33 0.16 -0.06 -0.50 0.24 -0.04 9 6 0.03 0.02 -0.01 -0.04 -0.01 -0.03 -0.07 -0.01 -0.06 10 1 -0.26 -0.14 0.01 0.58 0.35 -0.02 0.11 0.08 -0.01 11 1 0.15 0.14 -0.02 -0.32 -0.15 -0.03 0.28 0.22 -0.08 12 6 -0.02 0.03 0.02 0.04 -0.06 -0.01 0.02 0.00 0.04 13 1 0.04 -0.04 -0.04 -0.07 0.16 0.05 0.05 0.15 -0.10 14 1 0.01 -0.18 0.03 -0.12 0.15 -0.03 -0.08 -0.14 0.04 15 1 -0.07 0.00 0.13 0.07 -0.04 -0.10 -0.02 -0.02 0.01 16 6 -0.07 0.07 0.02 0.00 0.04 0.03 0.02 0.01 -0.05 17 1 0.10 -0.19 0.06 0.16 -0.07 0.07 -0.14 -0.07 -0.06 18 1 0.14 -0.08 -0.13 0.17 -0.04 0.01 -0.04 0.08 0.10 19 1 -0.32 -0.13 -0.23 -0.04 0.00 -0.02 -0.07 -0.11 0.13 20 8 -0.02 0.03 -0.01 0.01 0.00 0.01 0.00 0.01 -0.03 21 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1382.5629 1403.9235 1412.3519 Red. masses -- 1.4310 1.3848 1.4142 Frc consts -- 1.6116 1.6082 1.6620 IR Inten -- 9.0364 4.1459 15.3291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 0.01 0.06 0.00 0.01 0.08 2 1 0.08 -0.05 -0.01 0.11 -0.19 -0.25 -0.06 -0.12 -0.27 3 1 0.03 -0.04 -0.04 0.16 -0.02 -0.24 0.16 0.05 -0.20 4 1 0.02 0.05 -0.02 0.05 0.12 -0.25 -0.04 0.02 -0.26 5 6 0.06 -0.01 -0.01 0.05 -0.01 0.02 -0.04 -0.01 -0.07 6 6 -0.07 0.07 -0.02 -0.12 0.05 0.01 0.06 -0.01 0.01 7 1 0.06 -0.07 0.01 0.54 -0.19 0.09 -0.30 0.11 -0.03 8 1 0.57 -0.17 0.11 0.19 -0.12 -0.04 -0.05 0.03 -0.01 9 6 -0.11 -0.10 0.01 0.08 0.02 -0.02 -0.04 -0.01 0.00 10 1 0.44 0.22 0.03 0.05 -0.01 0.06 0.01 0.01 0.03 11 1 0.42 0.27 -0.01 -0.43 -0.22 -0.01 0.18 0.04 0.01 12 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 13 1 0.10 0.11 -0.19 -0.03 -0.06 0.05 0.00 0.02 0.00 14 1 0.11 0.01 0.02 0.02 0.06 -0.02 -0.02 -0.03 0.00 15 1 -0.02 -0.03 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 16 6 -0.02 0.00 0.00 0.02 0.01 0.01 0.10 0.03 0.08 17 1 0.03 -0.01 0.01 -0.10 -0.08 -0.01 -0.42 -0.11 -0.03 18 1 0.06 -0.04 -0.02 -0.09 0.01 -0.11 -0.30 0.04 -0.36 19 1 0.03 0.05 -0.03 -0.07 -0.07 -0.02 -0.24 -0.21 -0.29 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1428.0009 1457.5882 1474.0485 Red. masses -- 1.2510 1.1426 1.0747 Frc consts -- 1.5030 1.4303 1.3758 IR Inten -- 11.2498 4.3543 1.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.10 0.00 0.00 0.02 0.02 0.01 0.01 2 1 0.06 -0.24 -0.36 -0.05 -0.02 -0.08 -0.27 0.12 -0.02 3 1 0.20 0.04 -0.29 0.04 0.04 -0.07 0.11 0.01 -0.16 4 1 0.04 0.13 -0.38 -0.01 0.00 -0.03 -0.20 -0.20 0.07 5 6 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.05 -0.01 0.01 0.01 -0.03 -0.01 -0.02 -0.03 -0.03 7 1 -0.24 0.02 -0.02 0.04 0.21 -0.03 0.22 0.35 -0.05 8 1 -0.11 0.02 -0.08 -0.11 0.10 0.17 0.02 0.14 0.39 9 6 -0.02 0.01 0.00 0.02 0.02 0.00 -0.01 0.02 -0.03 10 1 -0.05 -0.02 0.04 -0.05 0.01 -0.13 0.02 -0.03 0.35 11 1 0.10 -0.02 0.01 -0.12 0.05 -0.01 0.18 -0.30 0.04 12 6 0.01 0.01 0.00 -0.07 -0.05 0.05 0.01 0.01 -0.01 13 1 -0.03 -0.01 0.07 0.22 0.11 -0.57 -0.03 -0.03 0.09 14 1 -0.07 -0.05 -0.01 0.56 0.31 0.07 -0.09 -0.06 -0.01 15 1 0.01 0.01 0.02 -0.11 -0.09 -0.09 -0.02 -0.02 -0.01 16 6 -0.08 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 17 1 0.32 0.12 0.04 0.02 -0.03 0.01 -0.07 -0.16 0.00 18 1 0.30 -0.08 0.24 0.04 -0.02 -0.01 0.17 -0.14 -0.17 19 1 0.22 0.22 0.12 0.03 0.03 0.02 0.14 0.16 -0.01 20 8 0.00 0.00 0.00 0.01 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 40 41 42 A A A Frequencies -- 1482.7190 1488.7444 1492.8661 Red. masses -- 1.0726 1.0623 1.0775 Frc consts -- 1.3893 1.3872 1.4149 IR Inten -- 4.3845 13.8926 2.1223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 2 1 0.19 0.00 0.16 0.23 -0.08 0.05 -0.26 0.10 -0.03 3 1 0.01 -0.27 0.11 -0.02 -0.16 0.10 0.06 0.09 -0.13 4 1 -0.06 -0.02 -0.14 0.05 0.09 -0.15 -0.12 -0.14 0.12 5 6 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.01 6 6 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.00 0.03 0.02 7 1 -0.06 -0.10 0.02 0.15 0.39 -0.05 -0.09 -0.25 0.04 8 1 -0.01 -0.03 -0.11 0.02 0.14 0.39 0.00 -0.10 -0.26 9 6 -0.02 0.04 -0.04 0.00 -0.02 0.00 0.00 0.02 -0.02 10 1 0.03 -0.02 0.48 0.01 0.00 -0.06 0.01 -0.01 0.16 11 1 0.23 -0.45 0.06 -0.03 0.08 -0.01 0.06 -0.15 0.01 12 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.03 -0.04 0.00 13 1 0.05 -0.01 -0.12 -0.06 0.09 0.05 -0.01 0.17 -0.14 14 1 0.12 0.07 0.01 -0.02 -0.05 -0.01 0.19 0.04 0.02 15 1 -0.14 -0.14 -0.11 0.34 0.35 0.25 0.46 0.46 0.35 16 6 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 17 1 0.04 0.28 -0.02 0.10 0.21 0.00 0.00 -0.01 0.00 18 1 -0.13 0.14 0.24 -0.15 0.15 0.22 0.01 -0.01 -0.01 19 1 -0.13 -0.13 -0.09 -0.13 -0.14 0.00 0.00 0.01 0.00 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 21 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 43 44 45 A A A Frequencies -- 1498.7731 1501.0335 1524.4645 Red. masses -- 1.0519 1.0642 1.0574 Frc consts -- 1.3921 1.4128 1.4478 IR Inten -- 5.4018 3.2216 6.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.04 -0.01 2 1 -0.16 0.13 0.08 0.39 -0.09 0.16 -0.04 -0.12 -0.25 3 1 0.18 -0.23 -0.15 -0.10 -0.25 0.24 -0.21 0.50 0.06 4 1 -0.29 -0.25 -0.06 0.10 0.14 -0.20 0.34 0.25 0.28 5 6 0.02 -0.01 0.02 -0.04 0.02 0.02 0.00 -0.04 0.01 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 7 1 0.04 -0.03 0.01 0.00 -0.05 0.01 0.08 0.03 0.00 8 1 0.00 -0.01 -0.02 -0.06 0.01 -0.05 -0.03 0.04 0.06 9 6 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.01 10 1 -0.01 0.02 -0.22 -0.01 -0.01 0.04 0.02 0.00 0.13 11 1 -0.15 0.19 -0.03 0.01 -0.05 0.00 0.08 -0.11 0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.03 0.00 0.05 -0.04 0.00 0.00 0.00 14 1 -0.03 0.00 0.00 0.05 0.02 0.01 0.00 -0.01 0.00 15 1 -0.04 -0.04 -0.03 0.13 0.13 0.09 0.00 0.00 0.00 16 6 0.00 -0.04 0.02 -0.01 0.00 0.03 0.01 -0.02 0.02 17 1 -0.23 0.45 -0.06 -0.31 -0.13 -0.03 -0.20 0.32 -0.05 18 1 0.17 -0.02 0.22 0.32 -0.24 -0.28 0.12 -0.01 0.16 19 1 0.03 0.11 -0.47 0.25 0.29 -0.21 0.00 0.06 -0.36 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 46 47 48 A A A Frequencies -- 3018.9224 3043.0366 3057.0855 Red. masses -- 1.0690 1.0606 1.0354 Frc consts -- 5.7403 5.7866 5.7011 IR Inten -- 22.3023 22.1852 17.3817 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 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.03 -0.06 0.03 -0.08 -0.19 0.08 3 1 0.01 0.00 0.00 0.04 0.01 0.02 0.11 0.03 0.06 4 1 0.00 0.00 0.00 -0.04 0.05 0.00 -0.13 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 0.01 0.00 -0.01 -0.05 -0.05 0.00 0.00 -0.01 7 1 0.01 -0.01 -0.13 -0.06 0.09 0.77 -0.01 0.01 0.08 8 1 -0.06 -0.14 0.07 0.22 0.46 -0.22 0.02 0.03 -0.02 9 6 0.04 -0.06 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.47 0.81 0.13 -0.08 0.13 0.02 0.00 0.00 0.00 11 1 0.02 -0.05 -0.25 0.01 -0.03 -0.18 0.00 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 17 1 0.00 0.00 0.01 0.02 -0.01 -0.08 -0.11 0.03 0.55 18 1 0.00 0.01 0.00 -0.03 -0.07 0.03 0.20 0.48 -0.18 19 1 0.00 0.00 0.00 -0.04 0.05 0.01 0.35 -0.38 -0.08 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 49 50 51 A A A Frequencies -- 3063.1817 3079.2340 3092.5895 Red. masses -- 1.0384 1.0935 1.0968 Frc consts -- 5.7406 6.1088 6.1806 IR Inten -- 16.2218 9.3429 24.5935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.24 0.54 -0.24 -0.01 -0.03 0.01 0.01 0.02 -0.01 3 1 -0.33 -0.10 -0.19 -0.03 -0.01 -0.02 -0.01 0.00 0.00 4 1 0.37 -0.41 -0.05 0.00 0.00 0.00 0.04 -0.04 -0.01 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 -0.02 -0.03 0.03 -0.02 -0.04 0.06 7 1 -0.01 0.02 0.14 0.02 -0.04 -0.23 0.04 -0.07 -0.52 8 1 0.02 0.04 -0.02 0.20 0.43 -0.19 0.24 0.52 -0.22 9 6 0.00 0.00 0.00 0.01 -0.03 -0.06 -0.01 0.01 0.04 10 1 -0.02 0.02 0.00 -0.12 0.21 0.02 0.04 -0.07 0.00 11 1 0.00 0.00 0.00 -0.04 0.11 0.76 0.02 -0.08 -0.50 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.03 0.01 0.02 -0.10 -0.03 -0.06 14 1 0.00 0.00 -0.01 0.01 0.00 -0.13 -0.01 0.01 0.21 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.04 0.01 0.19 -0.01 0.00 0.03 -0.01 0.00 0.06 18 1 0.06 0.15 -0.05 0.00 -0.01 0.00 -0.01 -0.03 0.01 19 1 0.11 -0.12 -0.03 0.02 -0.02 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 52 53 54 A A A Frequencies -- 3099.1690 3133.2839 3136.8961 Red. masses -- 1.0564 1.1024 1.1025 Frc consts -- 5.9780 6.3763 6.3921 IR Inten -- 23.2364 6.2824 23.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.00 0.24 0.52 -0.24 -0.06 -0.12 0.06 3 1 0.01 0.00 0.00 0.07 0.00 0.05 -0.01 0.00 0.00 4 1 0.01 -0.01 0.00 -0.46 0.49 0.07 0.10 -0.10 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.01 -0.01 -0.10 0.00 0.00 -0.01 -0.01 0.01 0.05 8 1 0.03 0.07 -0.03 0.01 0.01 0.00 -0.02 -0.05 0.02 9 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.03 -0.21 0.00 0.00 0.01 0.00 0.00 0.02 12 6 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.52 0.17 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.03 -0.02 -0.73 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 0.01 -0.08 17 1 0.00 0.00 0.01 -0.02 0.02 0.12 -0.14 0.05 0.75 18 1 0.00 -0.01 0.00 -0.11 -0.26 0.09 -0.19 -0.46 0.15 19 1 0.00 0.00 0.00 0.12 -0.12 -0.03 -0.20 0.23 0.03 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 55 56 57 A A A Frequencies -- 3142.1949 3160.7457 3190.3384 Red. masses -- 1.1027 1.0996 1.1124 Frc consts -- 6.4145 6.4723 6.6706 IR Inten -- 24.1158 14.8245 12.5242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 -0.01 -0.03 0.00 0.00 0.00 2 1 0.08 0.17 -0.08 0.08 0.20 -0.10 0.00 0.00 0.00 3 1 0.04 0.01 0.02 0.75 0.23 0.46 0.01 0.00 0.00 4 1 -0.14 0.15 0.02 0.21 -0.26 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 0.01 0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.08 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.66 0.21 0.35 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.02 0.62 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.22 0.48 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.51 0.54 0.12 0.01 -0.01 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 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 649.186991063.194501263.21188 X 0.99997 0.00622 -0.00502 Y -0.00608 0.99958 0.02819 Z 0.00520 -0.02816 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13342 0.08147 0.06857 Rotational constants (GHZ): 2.78000 1.69747 1.42869 1 imaginary frequencies ignored. Zero-point vibrational energy 471330.5 (Joules/Mol) 112.65069 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.14 246.62 321.41 360.84 389.57 (Kelvin) 437.39 448.92 543.31 603.45 611.95 688.13 781.30 830.99 909.92 1043.39 1189.40 1242.87 1268.90 1327.42 1371.31 1394.02 1462.79 1495.99 1541.96 1561.76 1581.92 1690.67 1738.13 1784.37 1807.72 1857.48 1900.14 1989.20 2019.93 2032.06 2054.57 2097.14 2120.82 2133.30 2141.97 2147.90 2156.40 2159.65 2193.36 4343.55 4378.25 4398.46 4407.23 4430.33 4449.54 4459.01 4508.09 4513.29 4520.91 4547.60 4590.18 Zero-point correction= 0.179520 (Hartree/Particle) Thermal correction to Energy= 0.188364 Thermal correction to Enthalpy= 0.189308 Thermal correction to Gibbs Free Energy= 0.146326 Sum of electronic and zero-point Energies= -386.597059 Sum of electronic and thermal Energies= -386.588215 Sum of electronic and thermal Enthalpies= -386.587271 Sum of electronic and thermal Free Energies= -386.630253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.200 34.708 90.462 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.257 Vibrational 116.423 28.746 20.639 Vibration 1 0.605 1.946 3.384 Vibration 2 0.626 1.878 2.420 Vibration 3 0.649 1.805 1.931 Vibration 4 0.663 1.761 1.725 Vibration 5 0.674 1.727 1.591 Vibration 6 0.695 1.666 1.395 Vibration 7 0.700 1.651 1.352 Vibration 8 0.748 1.518 1.049 Vibration 9 0.782 1.428 0.894 Vibration 10 0.787 1.415 0.874 Vibration 11 0.835 1.298 0.715 Vibration 12 0.898 1.155 0.559 Vibration 13 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.495137D-67 -67.305275 -154.976122 Total V=0 0.185420D+16 15.268157 35.156230 Vib (Bot) 0.148722D-80 -80.827624 -186.112482 Vib (Bot) 1 0.197849D+01 0.296335 0.682336 Vib (Bot) 2 0.117517D+01 0.070102 0.161415 Vib (Bot) 3 0.884180D+00 -0.053459 -0.123094 Vib (Bot) 4 0.777919D+00 -0.109066 -0.251133 Vib (Bot) 5 0.713492D+00 -0.146611 -0.337584 Vib (Bot) 6 0.624154D+00 -0.204708 -0.471358 Vib (Bot) 7 0.605320D+00 -0.218015 -0.501998 Vib (Bot) 8 0.479596D+00 -0.319124 -0.734811 Vib (Bot) 9 0.418832D+00 -0.377960 -0.870285 Vib (Bot) 10 0.411151D+00 -0.385998 -0.888794 Vib (Bot) 11 0.350204D+00 -0.455678 -1.049238 Vib (Bot) 12 0.290923D+00 -0.536222 -1.234698 Vib (Bot) 13 0.264478D+00 -0.577610 -1.329996 Vib (V=0) 0.556939D+02 1.745807 4.019870 Vib (V=0) 1 0.254070D+01 0.404953 0.932438 Vib (V=0) 2 0.177712D+01 0.249716 0.574993 Vib (V=0) 3 0.151576D+01 0.180631 0.415919 Vib (V=0) 4 0.142475D+01 0.153738 0.353995 Vib (V=0) 5 0.137125D+01 0.137116 0.315720 Vib (V=0) 6 0.129973D+01 0.113853 0.262157 Vib (V=0) 7 0.128512D+01 0.108943 0.250852 Vib (V=0) 8 0.119283D+01 0.076578 0.176328 Vib (V=0) 9 0.115224D+01 0.061544 0.141710 Vib (V=0) 10 0.114734D+01 0.059691 0.137444 Vib (V=0) 11 0.111044D+01 0.045497 0.104761 Vib (V=0) 12 0.107848D+01 0.032811 0.075550 Vib (V=0) 13 0.106564D+01 0.027611 0.063576 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.334253D+06 5.524076 12.719655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002236 -0.000003905 0.000000429 2 1 0.000001547 0.000000830 -0.000000727 3 1 -0.000001448 0.000001699 -0.000001938 4 1 -0.000001121 -0.000002304 -0.000001411 5 6 0.000001250 0.000008463 -0.000007027 6 6 -0.000000928 -0.000002706 0.000004276 7 1 0.000000832 -0.000000131 0.000001787 8 1 -0.000000010 0.000001969 0.000000544 9 6 0.000003139 -0.000003524 -0.000001775 10 1 -0.000000616 0.000002528 -0.000000763 11 1 0.000000082 0.000000771 -0.000000588 12 6 0.000003601 -0.000004908 0.000000659 13 1 -0.000000530 -0.000001361 0.000000963 14 1 0.000002845 -0.000002485 0.000002579 15 1 -0.000004598 0.000010489 0.000003490 16 6 0.000000665 -0.000003244 -0.000000159 17 1 0.000001030 -0.000001756 0.000000847 18 1 0.000000624 0.000001039 -0.000000249 19 1 0.000001661 -0.000001139 -0.000001995 20 8 -0.000003151 -0.000000312 0.000004046 21 8 -0.000002639 -0.000000012 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010489 RMS 0.000002830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043672 RMS 0.000007874 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 --- -0.22803 0.00179 0.00297 0.00409 0.00496 Eigenvalues --- 0.01136 0.02962 0.03516 0.03818 0.03871 Eigenvalues --- 0.04140 0.04399 0.04425 0.04515 0.04533 Eigenvalues --- 0.04631 0.05336 0.07346 0.07574 0.07937 Eigenvalues --- 0.08264 0.10010 0.10873 0.12155 0.12306 Eigenvalues --- 0.12613 0.13155 0.13680 0.14447 0.14926 Eigenvalues --- 0.15373 0.16039 0.18904 0.21105 0.22168 Eigenvalues --- 0.25001 0.25989 0.26859 0.28870 0.29080 Eigenvalues --- 0.32306 0.32843 0.33040 0.33293 0.33747 Eigenvalues --- 0.34099 0.34206 0.34317 0.34346 0.34486 Eigenvalues --- 0.34766 0.34852 0.35325 0.35385 0.68977 Eigenvalues --- 0.79635 1.79008 Eigenvectors required to have negative eigenvalues: R16 R20 D41 D44 A15 1 -0.92848 0.18741 0.09344 -0.09261 0.08663 D43 D42 R13 A11 A21 1 0.08080 -0.06922 -0.06752 0.06697 0.06271 Angle between quadratic step and forces= 85.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025964 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06048 R2 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R3 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R4 2.87573 0.00000 0.00000 0.00000 0.00000 2.87573 R5 2.90616 0.00001 0.00000 0.00000 0.00000 2.90617 R6 2.87793 0.00000 0.00000 -0.00001 -0.00001 2.87793 R7 2.73358 0.00000 0.00000 -0.00002 -0.00002 2.73356 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06600 R9 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06413 R10 2.89610 0.00000 0.00000 -0.00001 -0.00001 2.89609 R11 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07033 R12 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R13 2.83825 -0.00001 0.00000 0.00000 0.00000 2.83825 R14 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.18278 -0.00001 0.00000 0.00006 0.00006 2.18284 R17 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R18 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.61719 0.00000 0.00000 -0.00002 -0.00002 2.61717 A1 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A2 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A3 1.91188 0.00000 0.00000 0.00001 0.00001 1.91189 A4 1.88501 0.00000 0.00000 0.00001 0.00001 1.88502 A5 1.95450 0.00000 0.00000 -0.00004 -0.00004 1.95446 A6 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A7 1.96994 0.00000 0.00000 -0.00003 -0.00003 1.96991 A8 1.93125 0.00001 0.00000 -0.00001 -0.00001 1.93125 A9 1.93556 -0.00001 0.00000 0.00002 0.00002 1.93558 A10 1.90564 -0.00001 0.00000 -0.00002 -0.00002 1.90562 A11 1.92833 0.00002 0.00000 0.00003 0.00003 1.92836 A12 1.78425 0.00000 0.00000 0.00002 0.00002 1.78427 A13 1.87848 -0.00001 0.00000 0.00000 0.00000 1.87848 A14 1.86874 -0.00002 0.00000 -0.00002 -0.00002 1.86872 A15 2.05534 0.00004 0.00000 0.00002 0.00002 2.05537 A16 1.86087 0.00001 0.00000 0.00000 0.00000 1.86087 A17 1.89781 -0.00001 0.00000 0.00000 0.00000 1.89780 A18 1.89361 -0.00001 0.00000 0.00000 0.00000 1.89361 A19 1.88525 -0.00001 0.00000 -0.00001 -0.00001 1.88524 A20 1.92766 0.00000 0.00000 -0.00001 -0.00001 1.92765 A21 1.98182 0.00002 0.00000 0.00001 0.00001 1.98183 A22 1.84756 0.00000 0.00000 0.00002 0.00002 1.84758 A23 1.90250 -0.00001 0.00000 -0.00002 -0.00002 1.90249 A24 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A25 2.03646 0.00000 0.00000 -0.00004 -0.00004 2.03642 A26 2.02364 0.00000 0.00000 -0.00003 -0.00003 2.02361 A27 1.98672 0.00000 0.00000 -0.00003 -0.00003 1.98669 A28 1.93030 0.00000 0.00000 0.00002 0.00002 1.93032 A29 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A30 1.92612 0.00000 0.00000 -0.00002 -0.00002 1.92610 A31 1.89433 0.00000 0.00000 0.00000 0.00000 1.89433 A32 1.89441 0.00000 0.00000 0.00000 0.00000 1.89441 A33 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A34 1.95365 0.00002 0.00000 0.00002 0.00002 1.95367 A35 1.81925 0.00001 0.00000 0.00006 0.00006 1.81931 D1 -1.06042 0.00001 0.00000 0.00057 0.00057 -1.05984 D2 1.08098 0.00000 0.00000 0.00052 0.00052 1.08149 D3 3.04835 -0.00001 0.00000 0.00055 0.00055 3.04890 D4 1.04567 0.00001 0.00000 0.00056 0.00056 1.04623 D5 -3.09612 0.00000 0.00000 0.00050 0.00050 -3.09562 D6 -1.12875 -0.00001 0.00000 0.00053 0.00053 -1.12822 D7 3.14108 0.00001 0.00000 0.00056 0.00056 -3.14155 D8 -1.00071 0.00000 0.00000 0.00050 0.00050 -1.00021 D9 0.96666 -0.00001 0.00000 0.00053 0.00053 0.96719 D10 3.05594 -0.00001 0.00000 0.00008 0.00008 3.05603 D11 1.06101 0.00000 0.00000 0.00009 0.00009 1.06111 D12 -1.07628 0.00000 0.00000 0.00009 0.00009 -1.07618 D13 0.90031 0.00000 0.00000 0.00013 0.00013 0.90044 D14 -1.09461 0.00000 0.00000 0.00014 0.00014 -1.09448 D15 3.05128 0.00000 0.00000 0.00014 0.00014 3.05142 D16 -1.04888 0.00000 0.00000 0.00010 0.00010 -1.04877 D17 -3.04381 0.00000 0.00000 0.00011 0.00011 -3.04369 D18 1.10209 0.00000 0.00000 0.00012 0.00012 1.10220 D19 3.05973 0.00000 0.00000 0.00044 0.00044 3.06017 D20 -1.13054 0.00000 0.00000 0.00045 0.00045 -1.13009 D21 0.96325 0.00000 0.00000 0.00043 0.00043 0.96368 D22 -1.04506 -0.00001 0.00000 0.00038 0.00038 -1.04469 D23 1.04785 -0.00001 0.00000 0.00039 0.00039 1.04824 D24 -3.14155 -0.00001 0.00000 0.00037 0.00037 -3.14118 D25 0.99762 0.00001 0.00000 0.00041 0.00041 0.99803 D26 3.09053 0.00001 0.00000 0.00042 0.00042 3.09095 D27 -1.09886 0.00001 0.00000 0.00040 0.00040 -1.09846 D28 0.85606 -0.00001 0.00000 0.00002 0.00002 0.85608 D29 -1.34176 -0.00002 0.00000 0.00003 0.00003 -1.34173 D30 2.91511 -0.00001 0.00000 0.00003 0.00003 2.91514 D31 2.99989 -0.00001 0.00000 0.00006 0.00006 2.99994 D32 0.98690 0.00000 0.00000 0.00004 0.00004 0.98695 D33 -1.17111 -0.00001 0.00000 0.00003 0.00003 -1.17108 D34 -1.14213 0.00000 0.00000 0.00007 0.00007 -1.14205 D35 3.12808 0.00000 0.00000 0.00006 0.00006 3.12813 D36 0.97006 0.00000 0.00000 0.00005 0.00005 0.97011 D37 0.87531 0.00000 0.00000 0.00007 0.00007 0.87538 D38 -1.13767 0.00000 0.00000 0.00006 0.00006 -1.13762 D39 2.98749 -0.00001 0.00000 0.00005 0.00005 2.98754 D40 2.94710 0.00000 0.00000 -0.00017 -0.00017 2.94694 D41 -0.92117 0.00000 0.00000 -0.00030 -0.00030 -0.92148 D42 -1.23361 0.00000 0.00000 -0.00019 -0.00019 -1.23380 D43 1.18130 0.00000 0.00000 -0.00033 -0.00033 1.18097 D44 0.78156 0.00000 0.00000 -0.00017 -0.00017 0.78138 D45 -3.08672 0.00000 0.00000 -0.00031 -0.00031 -3.08703 D46 1.33248 0.00001 0.00000 -0.00017 -0.00017 1.33231 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.148572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5218 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4465 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5326 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5019 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0858 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(15,21) 1.1551 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0898 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0896 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0891 -DE/DX = 0.0 ! ! R20 R(20,21) 1.385 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6145 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5429 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0033 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9845 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9258 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8692 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.6526 -DE/DX = 0.0 ! ! A9 A(1,5,20) 110.8996 -DE/DX = 0.0 ! ! A10 A(6,5,16) 109.1854 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.4851 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.2302 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.629 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0712 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7625 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6198 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7363 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4958 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.0171 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4466 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.5502 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.8576 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0055 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.6533 -DE/DX = 0.0 ! ! A25 A(9,12,13) 116.6804 -DE/DX = 0.0 ! ! A26 A(9,12,14) 115.9461 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.8309 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.5981 -DE/DX = 0.0 ! ! A29 A(5,16,18) 110.0505 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.3585 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5371 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.5417 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.7003 -DE/DX = 0.0 ! ! A34 A(5,20,21) 111.9357 -DE/DX = 0.0 ! ! A35 A(15,21,20) 104.2354 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.7574 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 61.9355 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 174.6576 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.9126 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.3946 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -64.6724 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -180.0293 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -57.3364 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 55.3857 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 175.0927 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 60.7917 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -61.6662 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 51.5842 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -62.7168 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 174.8253 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -60.0962 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -174.3972 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 63.1449 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 175.3098 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -64.7753 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 55.1899 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -59.8777 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 60.0371 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -179.9976 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.1595 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 177.0744 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -62.9603 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 49.0487 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -76.877 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 167.0232 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 171.8808 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 56.5453 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -67.0999 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -65.439 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 179.2255 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 55.5803 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 50.1516 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -65.1839 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 171.1708 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 168.8566 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.7794 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -70.6806 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) 67.6834 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) 44.7799 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) -176.8562 -DE/DX = 0.0 ! ! D46 D(5,20,21,15) 76.3456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE136\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\29-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M006\\0,2\C,-1.1738314108,0.0943144297,1.4582228236\H,-1.586285 688,-0.8176219961,1.8908259227\H,-0.286558463,0.3754971255,2.019030692 2\H,-1.9071037784,0.8926865405,1.5656910631\C,-0.8680322964,-0.1341569 331,-0.0148962991\C,0.1639545528,-1.2509277705,-0.2448673798\H,0.25289 09966,-1.4024887732,-1.3239355622\H,-0.2609110023,-2.1696427391,0.1656 856024\C,1.566395685,-1.0589713147,0.3425190709\H,2.1186404929,-1.9964 761595,0.2144806066\H,1.5090310777,-0.8913206722,1.4195234001\C,2.3394 235999,0.0559703724,-0.3017957038\H,3.2578281635,0.3605970613,0.190768 3906\H,2.4138789247,0.0186983457,-1.3862965534\H,1.5077855432,1.117252 0767,-0.1395827987\C,-2.1412084197,-0.4633059903,-0.7830223061\H,-1.93 4923617,-0.5452947558,-1.8499521665\H,-2.5525443253,-1.4107085129,-0.4 359224703\H,-2.88638657,0.3166698462,-0.6333010808\O,-0.4362779869,1.0 924390494,-0.648579031\O,0.5538365213,1.7304377702,0.0799357797\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-386.776579\S2=0.758621\S2-1=0.\S2A=0 .75004\RMSD=1.498e-09\RMSF=2.830e-06\ZeroPoint=0.1795203\Thermal=0.188 3637\Dipole=0.1931586,-1.1157005,0.2100992\DipoleDeriv=-0.0038292,0.00 23585,0.0023729,-0.0251951,0.0462945,-0.0680146,0.0300542,-0.0094523,- 0.1154015,0.036942,-0.0486969,0.0405779,-0.0848661,-0.0750512,0.082877 9,0.0481694,0.0355945,0.0393004,-0.0400812,-0.0247983,-0.0997747,-0.01 25423,0.0641276,-0.0320996,-0.067149,-0.0143152,-0.0010004,-0.0199529, 0.0888859,0.0392735,0.1107322,-0.0245178,-0.0363231,-0.0051784,0.00755 26,0.0471918,0.493313,-0.0027933,-0.0577725,0.2997384,0.4388648,-0.072 4805,-0.2511391,-0.0483577,0.3733509,-0.048557,0.1041533,-0.0197505,-0 .082117,0.0368241,0.0050287,0.0466773,0.0072499,0.0738176,0.0046705,0. 0231529,0.0202604,0.0246489,0.0513363,-0.0123827,0.0070452,-0.0589717, -0.1513611,0.0087757,-0.0950675,0.0244599,-0.1038174,-0.0778885,0.0479 509,0.0293421,0.0786457,0.0390733,-0.0958121,0.057751,-0.0342749,0.173 7112,-0.0417653,0.0175847,0.0148306,-0.0319964,0.081906,0.0197719,0.02 94114,0.0064994,0.1312,-0.1354307,0.0077661,-0.0199537,0.0085126,0.069 3266,0.0502338,-0.0438583,0.0254371,-0.0458526,0.0490321,-0.0363704,-0 .0107409,0.0022305,-0.1311357,0.476408,-0.180369,-0.0046978,-0.7222709 ,0.3806333,0.0452504,-0.0492505,0.0294374,0.1109015,-0.1304593,-0.0507 31,-0.0361324,0.0563994,0.0148741,-0.0042074,-0.028542,-0.026602,0.028 8494,-0.0278489,0.0094368,-0.0018784,0.0902518,0.0063332,-0.0344562,0. 0322255,0.0188316,-0.0901003,-0.7596739,0.4191542,0.0369486,0.6818287, -0.1886509,-0.0643571,0.1249558,-0.1129294,0.1043523,-0.0426201,-0.047 0426,-0.0492727,-0.0564412,0.054683,-0.0010553,-0.0133693,-0.0199183,0 .0275956,0.0501918,0.0049725,0.0595593,0.0089492,0.0725016,-0.0194367, -0.0004041,-0.0306164,-0.1211152,0.0186894,-0.0359606,-0.0008636,-0.09 2417,-0.070312,0.0460769,0.018332,0.073747,0.0424475,-0.0361406,0.0583 743,-0.0058098,0.1240168,-0.0236522,-0.0173836,0.0204074,-0.041518,0.0 59936,-0.7614609,0.2651883,0.0942619,-0.5127312,-0.2582995,0.0599603,- 0.251398,0.2325025,-0.2943119,0.8074399,-0.5335214,-0.0394233,0.036774 1,-0.3199366,0.0860715,0.3250855,-0.099627,-0.1936229\Polar=109.300602 5,-5.9703423,84.7296604,-0.2510091,1.4019682,76.9361781\PG=C01 [X(C6H1 3O2)]\NImag=1\\0.58213617,0.00326538,0.58799812,0.03113959,-0.01146133 ,0.48561330,-0.08492039,-0.08422733,0.04032156,0.08791075,-0.08483117, -0.23504195,0.08839038,0.09361347,0.25403203,0.03958983,0.08580355,-0. 08802272,-0.04429337,-0.09539621,0.09568533,-0.23345988,-0.05695947,-0 .11598883,-0.00876141,-0.00138517,-0.00482955,0.25444924,-0.05736764,- 0.06490379,-0.03771982,-0.02171985,-0.00607659,-0.01482486,0.06305505, 0.06771350,-0.11325886,-0.03626963,-0.11859866,0.01208486,0.00261099,0 .00718445,0.12408678,0.04091360,0.12863560,-0.16999683,0.13357521,0.01 600838,0.00968338,-0.01027182,-0.00203427,-0.01675180,0.02010364,0.002 95038,0.18108031,0.13361204,-0.19204867,-0.01834057,0.01817699,-0.0176 3391,-0.00311462,-0.00668277,0.00710934,0.00127342,-0.14697022,0.20528 498,0.01436561,-0.01560431,-0.04879125,-0.00983329,0.00872364,0.000493 73,-0.01016510,0.01305875,0.00125751,-0.01778060,0.02079570,0.05432278 ,-0.08530354,0.00475376,0.01665526,-0.00397562,0.00254488,0.01085140,0 .00773134,-0.00401313,-0.02897838,-0.00640940,0.00296160,0.02288706,0. 49802475,0.00704448,-0.08083000,-0.02298338,-0.00541193,0.00244473,0.0 2795271,0.00280359,-0.00269901,-0.00831581,0.00532972,-0.00550280,-0.0 2608112,-0.01789523,0.44404643,0.01781979,-0.03049092,-0.17754176,0.00 053229,-0.00269195,-0.00880251,0.00277268,-0.00172217,-0.01430957,0.00 092260,0.00060392,-0.00430856,0.03090299,0.03069961,0.52739398,-0.0051 3739,0.00657237,0.00434267,-0.00004544,0.00020494,-0.00007053,0.000135 05,-0.00050870,-0.00077420,0.00044414,-0.00043273,0.00028676,-0.124375 93,0.04239046,0.00797475,0.48022466,0.00743621,-0.00337517,-0.00678478 ,-0.00036525,-0.00034411,0.00042967,0.00020865,-0.00008315,0.00063937, -0.00061033,0.00068744,0.00031558,0.04193481,-0.11566737,-0.01711615,0 .04092883,0.52411915,0.02444467,-0.02492186,-0.00636021,0.00010822,-0. 00011810,0.00085340,-0.00074023,-0.00005932,0.00071184,0.00124675,-0.0 0137336,-0.00662298,0.01426833,-0.01917199,-0.08500021,-0.02580864,-0. 02896181,0.58339790,-0.00307435,0.00371547,-0.00040022,0.00012998,-0.0 0006327,-0.00039654,0.00007550,0.00006952,0.00000649,-0.00009486,0.000 52281,0.00146991,-0.00433554,0.00233470,0.02234003,-0.04916133,0.00255 111,0.02116839,0.06055148,0.00315824,-0.00343436,0.00079494,0.00013747 ,0.00026743,-0.00010700,-0.00018863,0.00009255,0.00015957,0.00045598,- 0.00005611,-0.00147478,0.00501660,-0.00557112,-0.02652812,0.00176760,- 0.05241870,-0.03133430,-0.00567357,0.05427689,0.00097992,-0.00123071,0 .00125948,-0.00017399,0.00007007,0.00025724,-0.00006316,0.00013209,0.0 0007462,0.00014827,-0.00024124,-0.00043197,0.00108364,0.00014050,-0.00 844465,0.02292056,-0.03346276,-0.29819566,-0.02159319,0.03702033,0.325 19835,0.00034804,-0.00029988,0.00015595,-0.00009654,0.00030973,0.00030 406,-0.00007410,-0.00003328,0.00004447,0.00005550,-0.00011761,-0.00023 061,0.00747082,0.01484277,-0.00769167,-0.08398187,-0.08320310,0.039180 15,-0.00161200,-0.00192154,0.00090226,0.09923551,-0.00086913,0.0004897 6,0.00026486,0.00057402,0.00019422,-0.00085420,0.00006519,-0.00001077, 0.00005720,0.00014656,0.00046131,0.00003774,-0.01171236,-0.01965554,0. 01063144,-0.08291202,-0.23197255,0.08299405,0.00225703,0.00438628,-0.0 0175268,0.08986174,0.25133608,-0.00003254,-0.00021233,-0.00014410,0.00 037395,-0.00045441,-0.00016028,-0.00002878,-0.00008266,-0.00002831,-0. 00014571,0.00012655,0.00009405,-0.00150980,-0.00518177,0.00064134,0.03 921566,0.08404601,-0.08644376,0.01173766,0.02728560,-0.01117824,-0.040 81490,-0.09197421,0.09015519,0.00052660,-0.00030987,-0.00001429,-0.000 14602,-0.00018218,0.00024460,-0.00091711,0.00032460,0.00021224,0.00028 477,-0.00026113,-0.00059025,-0.01871362,0.00191756,-0.00788647,-0.1646 3470,-0.01499035,-0.03676158,-0.00000214,0.00003698,-0.00013444,-0.013 91285,-0.00151670,-0.00749764,0.46400067,0.00004355,0.00007940,0.00048 862,0.00026495,0.00016547,-0.00017503,0.00062693,-0.00029922,-0.000174 52,-0.00003624,0.00008771,0.00001419,0.01953047,0.00879696,0.01265786, -0.00533624,-0.08002289,-0.00701927,-0.00485321,-0.00094397,-0.0016583 5,-0.02572074,-0.00274869,-0.01247589,-0.02594655,0.51892988,0.0008938 8,0.00037905,0.00060930,0.00001538,0.00002614,0.00004377,0.00051036,-0 .00089663,-0.00020895,-0.00019394,-0.00009392,-0.00042223,0.00296941,0 .00522492,0.00355113,-0.03529812,-0.00623031,-0.10081924,-0.03237901,- 0.00512534,-0.01382121,0.01265759,0.00169912,0.00521735,-0.01409456,0. 02076477,0.56937982,0.00024657,0.00013214,-0.00053410,0.00001090,0.000 01015,-0.00004085,0.00008105,-0.00014013,0.00000496,-0.00010898,0.0000 2814,0.00009211,-0.00429173,-0.00543195,-0.00291331,-0.01944071,0.0271 6448,0.00437858,0.00095992,-0.00000397,-0.00032031,0.00066561,0.000245 28,0.00105892,-0.10524252,0.10379919,0.01674886,0.12130805,-0.00011500 ,0.00011002,-0.00007919,0.00006125,0.00004613,-0.00005111,-0.00000147, -0.00001989,0.00012944,-0.00000057,0.00001229,0.00006495,-0.00152920,- 0.00022937,0.00017774,-0.00352727,0.00430356,0.00013295,0.00034385,0.0 0004583,0.00038988,0.00007371,0.00116941,0.00006623,0.11310055,-0.2292 2936,-0.02976017,-0.11603183,0.25271729,-0.00016404,-0.00035823,-0.000 18687,0.00000511,0.00000317,0.00005042,0.00003565,0.00031616,0.0003032 5,0.00015795,0.00009336,0.00016862,-0.00123211,-0.00141715,-0.00145214 ,-0.01002194,0.01147658,0.00134571,0.00041156,0.00046479,0.00015733,0. 00102090,-0.00023080,0.00052112,0.01589960,-0.02602275,-0.04995461,-0. 01702949,0.02925887,0.05168861,-0.00081034,0.00023369,-0.00003804,-0.0 0006398,-0.00003322,0.00001101,-0.00113409,0.00115437,0.00077332,0.000 26061,-0.00000464,0.00018672,0.00140092,-0.00005544,-0.00033980,0.0025 8961,-0.00550902,-0.03164163,-0.00572979,-0.00088348,-0.00258454,0.000 83727,-0.00012348,0.00064324,-0.05012629,0.00156578,0.01497845,-0.0013 9095,0.00269677,0.01612956,0.05617817,0.00052874,0.00016717,0.00007624 ,-0.00019787,-0.00009696,0.00000325,0.00107603,-0.00032331,-0.00041222 ,-0.00013654,-0.00006726,0.00009159,0.00013343,-0.00011210,0.00078218, 0.00009319,-0.00106556,-0.00371641,-0.00093996,0.00054337,0.00013026,- 0.00000776,-0.00021609,-0.00021030,0.00200764,-0.05373663,-0.04364496, 0.00165867,-0.00478174,-0.02784014,0.00010519,0.05932867,0.00012826,-0 .00044529,-0.00011631,-0.00004356,0.00007449,-0.00006570,0.00088081,0. 00001643,0.00038616,0.00025000,0.00011252,0.00036554,0.00079035,-0.000 55870,-0.00073777,-0.00054236,-0.00204589,-0.01210764,-0.00234943,-0.0 0072038,0.00048208,-0.00035088,-0.00028885,0.00028088,0.01421755,-0.04 087644,-0.29958173,0.00060217,-0.00122252,-0.00435331,-0.01676704,0.04 478202,0.32810698,0.00001715,0.00092378,-0.00008686,0.00033608,0.00025 284,-0.00048818,-0.00000018,-0.00033243,0.00019181,-0.00022957,0.00002 795,0.00017834,-0.00231362,-0.00675417,0.00394737,-0.01702142,-0.02485 402,0.01198467,0.00177450,0.00030972,0.00089590,-0.00617732,0.00024268 ,-0.00184384,-0.10217209,-0.07080131,0.02466216,0.00583569,0.00673372, -0.00476957,-0.00159932,-0.00177643,0.00153700,0.43683544,-0.00048430, -0.00223932,0.00024566,-0.00048552,-0.00042888,0.00076753,-0.00003449, 0.00091256,0.00013865,0.00071310,0.00003031,-0.00028935,0.00558924,0.0 1297655,-0.00577156,-0.01187284,-0.00854229,-0.00057223,0.00067219,0.0 0019446,0.00047434,0.00151918,0.00007736,0.00023283,-0.06294214,-0.135 21632,0.04659116,-0.01199003,-0.02431084,0.01266261,0.00350530,0.00216 377,-0.00109081,0.17246042,0.25979255,-0.00009449,-0.00017551,-0.00024 381,-0.00010714,-0.00004273,0.00001708,0.00014468,0.00016177,-0.000006 43,0.00001915,-0.00000343,0.00008291,0.00160521,0.00004944,-0.00076231 ,-0.00503861,-0.01199115,0.00783700,-0.00090559,-0.00110344,0.00109157 ,-0.00417655,-0.00100026,-0.00095832,0.02401938,0.05053820,-0.11156408 ,-0.00153227,0.00008805,0.00054731,0.01738349,0.02834411,-0.01437147,0 .06124905,-0.01498679,0.57270411,-0.00011516,-0.00008278,-0.00006656,0 .00000453,-0.00003360,0.00003453,-0.00000978,0.00001095,0.00000695,0.0 0001168,0.00003456,0.00001504,0.00076374,0.00039745,-0.00053340,-0.000 17013,-0.00275979,0.00180676,0.00013281,0.00006053,0.00001014,-0.00078 820,-0.00006353,-0.00030555,-0.00783390,-0.00020490,-0.00697214,-0.000 19172,-0.00061799,-0.00003088,0.00018822,0.00040481,0.00021831,-0.2461 9936,-0.08022944,-0.11463603,0.25833810,0.00002613,0.00037129,-0.00003 870,0.00008393,0.00008299,-0.00016368,0.00000630,-0.00010298,0.0000184 4,-0.00010209,0.00001981,0.00009428,-0.00067331,-0.00278565,0.00096376 ,-0.00050622,-0.00338745,0.00371693,0.00031719,0.00005110,0.00004850,- 0.00184901,-0.00001278,-0.00048775,-0.02141711,-0.00211019,-0.01337252 ,0.00099252,0.00052592,-0.00024952,0.00061849,0.00073979,0.00044967,-0 .06978958,-0.05111273,-0.02678255,0.08165261,0.05608102,0.00001509,0.0 0008694,0.00002514,0.00000938,0.00001226,-0.00000996,0.00000508,-0.000 02808,0.00000278,-0.00002493,-0.00000245,0.00000582,-0.00010259,-0.000 25504,0.00027775,0.00097513,0.00244341,-0.00111134,0.00026482,0.000202 21,0.00034425,0.00060360,0.00023131,0.00045908,0.01272929,0.00346701,0 .00807310,-0.00014503,0.00011681,0.00015798,-0.00015553,-0.00090976,0. 00083888,-0.11029100,-0.03155745,-0.11183835,0.11988541,0.03334795,0.1 1163886,0.00010256,-0.00019545,0.00004870,-0.00002418,-0.00003142,0.00 005250,-0.00003545,0.00000773,-0.00006325,0.00003871,0.00000453,-0.000 07457,-0.00007839,0.00117395,-0.00053525,0.00092672,0.00084705,0.00168 784,-0.00020698,-0.00023139,-0.00060206,0.00032921,-0.00004238,-0.0002 4018,0.00049298,0.00226105,0.01326236,0.00030623,-0.00036854,0.0001292 6,-0.00068710,-0.00277630,0.00182561,-0.04385609,-0.01468734,0.0217449 0,0.00526135,-0.00214247,-0.02543981,0.04119945,0.00001864,0.00030873, 0.00000355,0.00010804,0.00006315,-0.00006881,-0.00001733,-0.00021426,- 0.00004264,-0.00013884,-0.00001006,-0.00002867,-0.00035097,-0.00173135 ,0.00064909,0.00119497,0.00127488,0.00006096,-0.00021877,-0.00006589,- 0.00069776,0.00018976,0.00015529,-0.00018282,-0.00164868,0.00363042,0. 02687232,0.00053057,0.00088877,-0.00080312,-0.00325899,-0.00353786,0.0 0182790,-0.01441483,-0.03327781,-0.01993803,0.00108430,0.00168242,-0.0 0645934,0.01182975,0.03622643,-0.00008770,-0.00007172,-0.00002933,-0.0 0002432,-0.00001235,0.00000552,-0.00000321,0.00008435,0.00004436,0.000 05489,0.00001271,0.00003307,0.00011578,0.00030141,-0.00020516,-0.00052 115,-0.00031992,0.00083143,0.00084239,0.00021034,0.00032359,-0.0000451 0,0.00001124,0.00028835,0.00027564,-0.00284207,-0.01078060,-0.00018007 ,0.00025052,0.00031706,0.00109949,0.00240948,0.00037085,0.01430269,-0. 00882908,-0.32535413,0.00361810,-0.00072076,-0.00872600,-0.01993911,0. 01042153,0.34603469,-0.00080119,-0.00212582,0.00000972,-0.00024703,-0. 00035598,0.00087018,-0.00013696,0.00063662,0.00047466,0.00068370,0.000 05998,-0.00032507,0.00426420,0.01401720,-0.00581846,-0.00342560,-0.005 48399,0.00062742,-0.00001961,0.00027445,0.00011532,0.00157324,-0.00128 278,0.00000471,-0.00768104,0.01480631,0.00109405,0.00432030,0.00002833 ,-0.00193588,0.00068761,-0.00059787,0.00020633,0.05203107,-0.10493041, -0.01218204,-0.01222025,0.01848287,0.00374269,-0.00944500,0.01232802,0 .00018501,-0.04323023,0.00039600,0.00130105,0.00007356,0.00029985,0.00 033571,-0.00061823,-0.00001419,-0.00048129,-0.00002530,-0.00039782,-0. 00006066,0.00015498,-0.00821397,-0.00868397,0.00468142,0.00310724,0.00 323276,-0.00097938,0.00002193,-0.00017862,0.00000479,-0.00109383,0.001 31556,-0.00004468,0.01326726,-0.02980833,-0.00048963,-0.00413630,-0.00 267630,0.00329947,-0.00041899,0.00087909,-0.00022730,-0.04988664,0.049 66479,0.00534752,0.00143095,-0.00518516,-0.00231814,0.00791139,-0.0099 9165,-0.00055968,0.09428435,-0.00650246,0.00043893,0.00037243,-0.00001 663,-0.00005405,0.00008810,-0.00014024,0.00024603,-0.00011604,-0.00038 311,-0.00031450,-0.00005427,-0.00001535,-0.00025289,-0.00212246,0.0011 5369,0.00107718,0.00063766,0.00038317,-0.00005581,-0.00020538,-0.00021 623,-0.00032174,0.00025434,-0.00012683,-0.00062913,0.00159529,0.000005 60,-0.00016777,0.00078453,0.00047441,-0.00019098,0.00073800,-0.0003253 7,-0.01639667,0.01931225,-0.01801740,-0.00356293,0.00286783,-0.0005005 8,0.00889896,-0.01244935,-0.00429771,0.02564797,-0.00153275,0.04573903 ,0.00522279,0.00181869,-0.00184985,0.00001565,0.00000787,0.00008763,0. 00006742,0.00058588,0.00300491,0.00046648,0.00014553,0.00132474,-0.153 59616,-0.01667363,-0.04721188,-0.02932928,0.00161816,-0.01297895,0.000 33013,-0.00121413,-0.00100803,0.00014398,-0.00116085,-0.00011428,-0.00 083546,0.00216758,0.00113868,-0.00083271,-0.00003407,-0.00021880,-0.00 003623,0.00006334,-0.00011512,-0.00014964,0.00088741,-0.00018887,0.000 03649,-0.00023651,-0.00000351,-0.00001780,-0.00002731,0.00003566,0.000 68296,-0.00066831,-0.00010054,0.51315474,-0.00356681,-0.00024281,-0.00 536121,0.00002181,0.00000950,0.00082717,-0.00000389,-0.00001387,-0.000 15024,-0.00088114,-0.00013134,-0.00055156,-0.00978260,-0.07632334,-0.0 0825120,0.02300819,0.00634218,0.01064378,0.00024071,0.00055248,0.00070 427,0.00032242,0.00031372,0.00036134,0.00203930,-0.00352315,-0.0010667 6,0.00180606,0.00013678,0.00030659,-0.00004993,0.00002493,0.00013395,0 .00087317,-0.00249594,0.00025431,-0.00001578,0.00051891,0.00002089,-0. 00016047,0.00030744,-0.00011970,-0.00158329,0.00038372,0.00016254,-0.0 2035661,0.58709556,-0.02985226,-0.00978289,-0.02425164,-0.00060571,-0. 00024551,0.00107677,0.00076636,-0.00097118,-0.00604601,-0.00082306,0.0 0056111,0.00136322,-0.05045912,-0.01338277,-0.10990640,0.00170398,0.00 210435,0.00211224,0.00173097,-0.00063448,0.00065496,-0.00037167,0.0001 6919,-0.00021814,0.00146736,-0.00149501,-0.00025616,0.00032625,-0.0000 8248,0.00031895,0.00012073,-0.00007587,0.00005029,-0.00059056,0.000939 65,0.00021010,0.00010720,-0.00013832,-0.00010164,0.00014167,-0.0001716 7,-0.00000876,0.00087133,-0.00031230,-0.00002157,-0.04774477,-0.011172 07,0.55819624,-0.00456703,-0.00129902,-0.00153024,-0.00011221,0.000176 22,0.00005001,0.00032457,-0.00042093,-0.00163930,0.00000158,-0.0002598 2,-0.00005783,0.00582982,-0.00123510,-0.02826458,0.00143037,-0.0006510 4,-0.00119546,-0.00073112,0.00039678,0.00028135,-0.00006625,0.00006936 ,0.00004472,0.00006269,-0.00011167,0.00026562,0.00000232,-0.00001365,0 .00001987,0.00014621,-0.00002116,0.00004373,-0.00003973,0.00012558,-0. 00001642,0.00002206,-0.00001694,0.00000441,-0.00001474,-0.00002819,0.0 0002030,0.00015683,-0.00005454,-0.00006252,-0.05922377,0.00470754,0.05 400993,0.06281771,-0.00153672,-0.00049449,-0.00036676,0.00013881,0.000 20686,-0.00025560,-0.00009599,0.00046186,-0.00059020,-0.00016704,0.000 25095,0.00034630,0.00158440,-0.00244358,-0.00763866,0.00038262,-0.0002 1438,0.00088134,0.00050983,0.00025869,0.00014318,0.00001869,0.00002143 ,0.00015449,0.00005638,-0.00019085,-0.00012580,-0.00002796,-0.00002490 ,0.00005088,-0.00003372,-0.00002310,0.00000922,-0.00016173,0.00032574, -0.00002184,0.00000962,-0.00005978,0.00000035,0.00001445,-0.00002279,0 .00001679,0.00030693,-0.00015910,-0.00006077,0.00471708,-0.04842234,-0 .01878487,-0.00449458,0.04768778,-0.00435468,-0.00092320,-0.00079239,0 .00008435,0.00003719,0.00039996,0.00035933,-0.00017020,-0.00115724,0.0 0005366,0.00010768,0.00027870,0.00456288,-0.00112239,-0.01758964,0.001 31888,-0.00040608,0.00016779,-0.00065690,0.00057165,0.00069600,-0.0000 4076,-0.00013951,0.00004436,-0.00024526,0.00007381,0.00042296,-0.00006 608,0.00000209,-0.00000486,0.00023262,0.00000199,0.00016720,0.00005766 ,-0.00008079,-0.00004889,0.00000077,0.00001215,0.00001844,-0.00004942, 0.00000172,0.00002446,-0.00007118,0.00008010,-0.00003284,0.05124254,-0 .01942526,-0.30311380,-0.05496254,0.02174698,0.33001601,0.00064765,0.0 0008594,0.00095268,0.00028173,0.00013415,-0.00051998,-0.00003684,0.000 31833,0.00013896,0.00001278,0.00011450,-0.00008768,-0.00800572,-0.0227 7770,0.01199822,0.00048023,-0.00062364,0.00052824,-0.00002418,-0.00000 093,0.00004794,-0.00081938,0.00074612,-0.00048749,0.00004024,0.0004465 1,-0.00016709,0.00007743,0.00005167,-0.00005714,0.00005590,-0.00001195 ,0.00002771,0.00054425,-0.00081779,0.00010956,-0.00000631,0.00019610,0 .00000172,-0.00006854,0.00010199,-0.00002903,-0.00055793,0.00030829,0. 00007462,-0.08443196,-0.08609113,0.03118056,-0.00317271,-0.00484066,0. 00135041,0.09068260,0.00032500,-0.00016467,0.00040816,-0.00002429,0.00 036512,-0.00056076,0.00011106,0.00027950,-0.00014684,-0.00011336,-0.00 001339,0.00006034,0.00003552,-0.00690538,0.00353334,0.00084175,-0.0002 9972,0.00044157,-0.00005143,-0.00001258,-0.00014312,0.00046698,0.00059 614,0.00005198,-0.00020670,0.00042416,-0.00023245,-0.00000094,0.000041 70,-0.00005682,-0.00001250,-0.00001739,-0.00001648,0.00039930,-0.00055 541,0.00002149,-0.00002080,0.00012908,0.00001132,-0.00004811,0.0000772 8,-0.00001426,-0.00061988,0.00030143,0.00004074,-0.08848071,-0.2506993 2,0.07539731,0.00211580,0.00354931,-0.00136167,0.09652460,0.27096420,0 .00024336,-0.00034458,0.00042511,-0.00035244,-0.00004152,-0.00055665,0 .00014583,0.00014827,0.00020496,-0.00001569,-0.00006919,-0.00004834,-0 .00485505,-0.01485165,0.00480580,0.00028006,-0.00009175,0.00020426,0.0 0006848,0.00021995,-0.00007240,-0.00018895,0.00008557,0.00028006,0.000 07423,-0.00013779,-0.00006868,0.00008727,0.00001333,0.00000083,-0.0000 3391,-0.00000566,-0.00002120,0.00009897,-0.00022496,-0.00001453,-0.000 01100,0.00003952,0.00001732,-0.00003367,0.00004630,-0.00000310,-0.0002 1386,0.00000320,-0.00000484,0.03277356,0.07706059,-0.07463293,0.011307 56,0.02821144,-0.00811570,-0.03319346,-0.08347490,0.07832835,0.0008784 7,0.00058102,0.00149123,0.00003258,-0.00011751,-0.00005747,0.00025156, -0.00034591,0.00021920,0.00046501,-0.00047445,-0.00079403,-0.02043364, 0.02106281,0.00474213,-0.00434706,-0.00290679,-0.00303948,0.00020549,- 0.00033200,-0.00012364,0.00022579,0.00009087,-0.00012669,-0.00016939,0 .00138646,0.00039700,-0.00064794,-0.00008273,-0.00016397,-0.00008178,- 0.00001338,-0.00010033,-0.00028508,0.00088894,-0.00005070,-0.00000749, -0.00019016,-0.00000517,0.00005671,-0.00008387,0.00003085,0.00089371,- 0.00044506,-0.00008535,-0.17067369,0.13084075,0.02594625,-0.00404989,0 .00353733,0.00030936,0.00975328,-0.00967495,-0.00259585,0.18628973,-0. 00047009,0.00037526,0.00024633,0.00015702,-0.00004556,-0.00003695,-0.0 0016413,0.00013022,0.00009581,-0.00000960,0.00023476,0.00017824,-0.005 88119,0.00399506,0.00092217,-0.00056400,-0.00000060,-0.00005857,-0.000 22387,-0.00007878,0.00002457,-0.00017467,0.00035651,-0.00021946,-0.000 40644,0.00029655,-0.00019309,-0.00008192,0.00000131,0.00002460,0.00005 744,0.00000933,0.00004670,0.00011246,0.00016030,0.00004070,0.00005105, 0.00000289,-0.00003001,-0.00001234,-0.00000042,0.00000214,0.00006266,- 0.00004621,-0.00000258,0.13361216,-0.18813312,-0.02813037,-0.00013805, -0.00103653,0.00026074,0.01906763,-0.01797844,-0.00493665,-0.14460765, 0.20065035,-0.00056273,0.00124193,0.00078852,-0.00001233,0.00007460,-0 .00008346,0.00026623,-0.00011990,0.00012945,-0.00022029,-0.00052894,-0 .00050929,-0.01149615,0.01327545,0.00103454,-0.00233075,-0.00131659,-0 .00181004,-0.00027811,0.00013155,0.00040008,0.00005704,-0.00030758,-0. 00009077,-0.00063749,0.00064871,0.00085178,-0.00033541,-0.00001120,-0. 00008728,0.00014603,0.00000939,0.00002941,-0.00007404,0.00021889,-0.00 011117,-0.00000968,-0.00006797,0.00001557,-0.00000707,-0.00002119,0.00 001175,0.00017106,-0.00007099,-0.00003593,0.02723763,-0.02946807,-0.05 405963,0.02116401,-0.02342530,-0.00275588,-0.00814460,0.00742292,0.000 72610,-0.02621188,0.03183869,0.05535717,-0.00457409,-0.01343315,0.0095 6741,-0.00054997,-0.00052013,0.00326338,-0.00039569,0.00008851,-0.0005 2730,0.00092737,-0.00058963,-0.00179329,-0.05920262,-0.00749073,0.0003 5682,0.00911669,0.01163468,-0.00809040,0.00077370,-0.00067732,-0.00068 000,-0.00111122,0.00322691,0.00013091,-0.00370066,0.00374911,0.0008548 9,0.00208238,0.00138223,-0.00106542,0.00007889,0.00016849,-0.00048851, 0.01373890,-0.02896788,-0.00475014,-0.00191584,0.00484176,0.00102595,- 0.00143158,0.00231484,0.00063138,-0.06338489,0.01597802,-0.01232297,-0 .02031613,-0.03524729,0.00801873,0.00092699,0.00000812,0.00085128,-0.0 0437963,-0.00174612,-0.00220588,0.00201028,-0.00059362,0.00127135,0.24 978002,-0.00798097,-0.01058038,0.01120417,-0.00092118,0.00141026,0.001 79194,-0.00035901,-0.00001317,-0.00058867,0.00019032,0.00137422,-0.000 18327,0.00765598,-0.12437707,0.06084294,-0.01503510,-0.04446412,0.0197 5194,-0.00146548,0.00241898,0.00006758,0.00716902,-0.00695104,-0.00094 249,-0.00583249,0.00454539,0.00089537,0.00222836,0.00154891,-0.0010969 5,0.00068134,-0.00004786,0.00000146,0.01590509,-0.02367880,0.00001302, -0.00121260,0.00306707,0.00086096,-0.00293862,0.00376477,0.00023422,-0 .03075959,0.03185164,0.01256117,-0.01608177,-0.01874198,0.00202465,0.0 0084520,0.00036990,0.00075097,-0.00098840,-0.00048648,-0.00055770,0.00 133960,0.00089471,0.00038799,0.10892958,0.27944821,0.01622882,0.040961 78,-0.02163147,0.00035962,-0.00189446,-0.00903295,-0.00157420,-0.00002 053,0.00110594,-0.00004416,0.00026009,0.00266861,-0.00935031,0.0435132 9,-0.12317911,-0.00025602,0.00532797,0.00132977,-0.00098531,0.00002160 ,0.00137588,0.00002934,-0.00046508,0.00130307,-0.00365239,0.00419426,- 0.00023821,0.00130734,0.00042966,-0.00090503,0.00032394,-0.00021721,-0 .00002848,0.01047810,-0.01823717,0.00062922,-0.00073253,0.00178920,0.0 0066127,-0.00232844,0.00306688,0.00043096,-0.03114087,0.02242756,0.005 76133,-0.00724846,-0.01677036,0.00807521,0.00014020,-0.00067601,0.0007 6561,-0.00406454,-0.00199001,-0.00202642,0.00057048,-0.00015222,0.0004 1496,0.10681533,-0.04000212,0.25563932,0.00263421,0.00327533,-0.000184 18,0.00053722,0.00057121,-0.00262835,-0.00140244,-0.00147321,0.0010413 2,-0.00082457,0.00010435,0.00092602,-0.03445005,-0.02958880,-0.0031148 6,0.00572339,0.00763335,-0.00117366,0.00005839,-0.00048741,-0.00010194 ,-0.00224524,0.00215746,-0.00006237,0.01067984,-0.01763702,-0.00134381 ,-0.00374920,-0.00214975,0.00287979,-0.00076352,0.00023967,0.00002940, -0.09106964,0.13108082,0.01740344,0.00469917,-0.01029450,-0.00309498,0 .00715191,-0.00951310,-0.00038250,0.07585609,-0.07167561,-0.00186582,- 0.00067781,-0.00612102,0.00405583,0.00025632,0.00007411,0.00002309,-0. 00107290,0.00017976,-0.00137956,-0.00036665,0.00020716,0.00000720,-0.1 1847288,-0.06136928,-0.07487594,0.14749837,0.00136740,0.00215482,0.000 93927,-0.00028440,0.00004438,-0.00134875,-0.00204628,-0.00145823,0.000 67958,-0.00067891,-0.00002893,0.00027676,-0.03168874,-0.01874206,-0.02 693475,0.00020294,0.00189808,-0.00033691,-0.00006679,-0.00032793,-0.00 016373,-0.00035258,0.00069438,0.00014376,0.00291007,0.00087366,-0.0012 2127,-0.00075053,-0.00027553,0.00011839,-0.00023495,0.00016973,0.00003 830,0.04053000,-0.04444005,-0.00881289,0.00010436,0.00148444,0.0007588 6,-0.00041507,0.00047248,-0.00046522,-0.00754812,-0.02549200,-0.022871 29,-0.00068979,-0.00695801,0.00418351,0.00030822,-0.00004068,-0.000017 97,-0.00194363,0.00040483,-0.00109182,-0.00045330,0.00021240,0.0000876 0,-0.06305638,-0.10135319,-0.04156712,0.06478647,0.19070740,0.00211957 ,0.00344683,-0.00199370,0.00160548,0.00078620,0.00080682,0.00317325,0. 00189997,0.00069735,-0.00021489,-0.00012508,0.00001542,0.00154410,-0.0 0571310,0.01338155,0.00056672,0.00130658,-0.00070342,-0.00004058,0.000 15070,0.00004495,-0.00072251,0.00057712,0.00006391,0.00300361,-0.00156 560,-0.00043911,-0.00134178,-0.00069839,0.00089249,-0.00027711,-0.0003 3599,0.00063071,0.00495700,0.00005662,0.00017159,0.00115750,-0.0013264 4,-0.00024839,0.00152104,-0.00208683,0.00068870,0.01766691,-0.02889422 ,-0.02938258,0.00193771,0.00186099,0.00055871,0.00037716,0.00038484,0. 00060976,0.00034040,0.00060812,0.00057202,-0.00035192,0.00007920,-0.00 021588,-0.10086352,-0.06801719,-0.12311947,0.06384187,0.09760567,0.136 96857\\0.00000224,0.00000391,-0.00000043,-0.00000155,-0.00000083,0.000 00073,0.00000145,-0.00000170,0.00000194,0.00000112,0.00000230,0.000001 41,-0.00000125,-0.00000846,0.00000703,0.00000093,0.00000271,-0.0000042 8,-0.00000083,0.00000013,-0.00000179,0.,-0.00000197,-0.00000054,-0.000 00314,0.00000352,0.00000178,0.00000062,-0.00000253,0.00000076,-0.00000 008,-0.00000077,0.00000059,-0.00000360,0.00000491,-0.00000066,0.000000 53,0.00000136,-0.00000096,-0.00000285,0.00000249,-0.00000258,0.0000046 0,-0.00001049,-0.00000349,-0.00000067,0.00000324,0.00000016,-0.0000010 3,0.00000176,-0.00000085,-0.00000062,-0.00000104,0.00000025,-0.0000016 6,0.00000114,0.00000199,0.00000315,0.00000031,-0.00000405,0.00000264,0 .00000001,0.00000299\\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 6 days 1 hours 4 minutes 43.4 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 19:53:35 2018.