Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242814/Gau-30014.inp" -scrdir="/scratch/8242814/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30025. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p23.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.97632 2.39781 -0.84985 6 -1.49443 1.91613 -0.0163 1 -1.29831 2.49185 0.89439 1 -2.5698 1.95169 -0.21677 6 -1.04275 0.46604 0.17763 6 0.48169 0.38548 0.5062 1 0.61116 1.06557 1.36137 6 1.43297 0.81817 -0.61641 1 1.12945 1.81589 -0.95515 1 1.32034 0.14629 -1.47207 6 2.89819 0.85221 -0.16708 1 3.23961 -0.14217 0.13298 1 3.04007 1.53182 0.68323 1 3.53844 1.20208 -0.98497 6 -1.89844 -0.24964 1.22074 1 -1.73367 0.2082 2.20204 1 -1.64165 -1.30688 1.29868 1 -2.95899 -0.15471 0.96579 8 -1.34639 -0.1233 -1.16931 8 -1.21392 -1.43328 -1.24666 8 0.85636 -0.85861 1.1155 8 1.1735 -1.86219 0.11442 1 0.27984 -2.11882 -0.19987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5311 estimate D2E/DX2 ! ! R5 R(5,6) 1.5615 estimate D2E/DX2 ! ! R6 R(5,15) 1.5272 estimate D2E/DX2 ! ! R7 R(5,19) 1.5013 estimate D2E/DX2 ! ! R8 R(6,7) 1.1003 estimate D2E/DX2 ! ! R9 R(6,8) 1.5338 estimate D2E/DX2 ! ! R10 R(6,21) 1.4351 estimate D2E/DX2 ! ! R11 R(8,9) 1.0965 estimate D2E/DX2 ! ! R12 R(8,10) 1.0937 estimate D2E/DX2 ! ! R13 R(8,11) 1.533 estimate D2E/DX2 ! ! R14 R(11,12) 1.0933 estimate D2E/DX2 ! ! R15 R(11,13) 1.0977 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0908 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(19,20) 1.3189 estimate D2E/DX2 ! ! R21 R(21,22) 1.4525 estimate D2E/DX2 ! ! R22 R(22,23) 0.9815 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5138 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1595 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.9649 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1313 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8608 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1096 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.3149 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.4094 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.448 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.2773 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.4684 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.3922 estimate D2E/DX2 ! ! A13 A(5,6,7) 104.2727 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.9083 estimate D2E/DX2 ! ! A15 A(5,6,21) 112.889 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.7551 estimate D2E/DX2 ! ! A17 A(7,6,21) 100.0865 estimate D2E/DX2 ! ! A18 A(8,6,21) 113.1664 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.1272 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.5995 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.6156 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.7848 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.5683 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.9604 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.0219 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.3659 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.2857 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0667 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2228 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7524 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.3748 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7841 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.0626 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.8008 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5475 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.1905 estimate D2E/DX2 ! ! A37 A(5,19,20) 114.9737 estimate D2E/DX2 ! ! A38 A(6,21,22) 111.3066 estimate D2E/DX2 ! ! A39 A(21,22,23) 101.6869 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 61.2582 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -172.5798 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.4174 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.3872 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 66.7748 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.0628 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -178.3744 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -52.2124 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.95 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 53.1187 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -66.3801 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 160.7902 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -72.5631 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 167.9382 estimate D2E/DX2 ! ! D15 D(15,5,6,21) 35.1084 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 165.6001 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 46.1014 estimate D2E/DX2 ! ! D18 D(19,5,6,21) -86.7284 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.8652 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.8255 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.3045 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.7651 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.5442 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.9348 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.6608 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.0299 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.4911 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -171.6468 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 69.7877 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -54.2712 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 52.6925 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -63.355 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 173.9011 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -64.3334 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 179.6191 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 56.8752 estimate D2E/DX2 ! ! D37 D(21,6,8,9) -174.6052 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 69.3473 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -53.3966 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 87.492 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -162.2095 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -46.6575 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 62.211 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -58.2598 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -177.8411 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -177.4057 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 62.1235 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -57.4578 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -60.3302 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 179.199 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 59.6176 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -76.0065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.976317 2.397813 -0.849847 2 6 0 -1.494426 1.916126 -0.016301 3 1 0 -1.298308 2.491850 0.894386 4 1 0 -2.569795 1.951690 -0.216772 5 6 0 -1.042751 0.466035 0.177632 6 6 0 0.481688 0.385481 0.506201 7 1 0 0.611164 1.065569 1.361369 8 6 0 1.432968 0.818174 -0.616414 9 1 0 1.129448 1.815891 -0.955150 10 1 0 1.320344 0.146288 -1.472074 11 6 0 2.898193 0.852206 -0.167083 12 1 0 3.239607 -0.142170 0.132977 13 1 0 3.040067 1.531821 0.683228 14 1 0 3.538440 1.202079 -0.984971 15 6 0 -1.898438 -0.249636 1.220736 16 1 0 -1.733665 0.208197 2.202037 17 1 0 -1.641654 -1.306881 1.298682 18 1 0 -2.958992 -0.154706 0.965788 19 8 0 -1.346387 -0.123299 -1.169309 20 8 0 -1.213922 -1.433275 -1.246660 21 8 0 0.856364 -0.858608 1.115496 22 8 0 1.173496 -1.862185 0.114423 23 1 0 0.279838 -2.118819 -0.199874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093279 0.000000 3 H 1.776195 1.095112 0.000000 4 H 1.771717 1.094473 1.772886 0.000000 5 C 2.189039 1.531138 2.164018 2.166700 0.000000 6 C 2.830923 2.553607 2.784935 3.505317 1.561525 7 H 3.030585 2.656112 2.428669 3.659814 2.120403 8 C 2.890399 3.183594 3.541691 4.179316 2.623680 9 H 2.187228 2.788584 3.125972 3.774658 2.797098 10 H 3.275848 3.629674 4.237822 4.468606 2.899653 11 C 4.226925 4.522141 4.628798 5.577654 3.974795 12 H 5.019111 5.164294 5.301931 6.185121 4.325563 13 H 4.385385 4.604200 4.448341 5.697091 4.249815 14 H 4.672373 5.174739 5.346927 6.201821 4.783379 15 C 3.485198 2.526660 2.825315 2.713482 1.527236 16 H 3.831709 2.809854 2.667313 3.096695 2.154544 17 H 4.334006 3.484054 3.835583 3.711648 2.181437 18 H 3.707140 2.719889 3.125257 2.446799 2.162981 19 O 2.568076 2.347466 3.331689 2.590296 1.501253 20 O 3.858906 3.579239 4.471891 3.789070 2.380186 21 O 4.222034 3.808717 3.989620 4.627232 2.498180 22 O 4.868172 4.627151 5.067127 5.354210 3.215020 23 H 4.732901 4.411632 4.994619 4.968877 2.928007 6 7 8 9 10 6 C 0.000000 7 H 1.100271 0.000000 8 C 1.533761 2.155967 0.000000 9 H 2.145044 2.489550 1.096497 0.000000 10 H 2.161973 3.062093 1.093741 1.758188 0.000000 11 C 2.551596 2.759020 1.532952 2.162914 2.165855 12 H 2.832636 3.142657 2.178943 3.077466 2.518525 13 H 2.809046 2.564534 2.186579 2.532873 3.085851 14 H 3.497736 3.754050 2.171688 2.486141 2.504379 15 C 2.564943 2.836837 3.951405 4.262508 4.215274 16 H 2.795546 2.634394 4.282908 4.555209 4.778064 17 H 2.828550 3.272253 4.199613 4.744520 4.308390 18 H 3.513019 3.793622 4.768561 4.928346 4.934216 19 O 2.531412 3.413172 2.986114 3.152155 2.697369 20 O 3.042283 4.046848 3.531609 4.016645 2.994718 21 O 1.435054 1.955258 2.478625 3.393390 2.814358 22 O 2.384133 3.231538 2.790300 3.830688 2.563689 23 H 2.609752 3.561963 3.182631 4.095634 2.798545 11 12 13 14 15 11 C 0.000000 12 H 1.093336 0.000000 13 H 1.097740 1.773369 0.000000 14 H 1.096024 1.773729 1.772003 0.000000 15 C 5.113489 5.253025 5.277436 6.044192 0.000000 16 H 5.242288 5.397889 5.181436 6.240185 1.095314 17 H 5.236443 5.151905 5.509585 6.192199 1.090771 18 H 6.050114 6.254307 6.238022 6.918305 1.094890 19 O 4.469063 4.767352 5.041061 5.064794 2.456224 20 O 4.826842 4.837796 5.532873 5.440452 2.820923 21 O 2.956511 2.675533 3.266430 3.981448 2.823271 22 O 3.228273 2.688422 3.914959 4.023847 3.641569 23 H 3.960284 3.574656 4.661106 4.718393 3.202634 16 17 18 19 20 16 H 0.000000 17 H 1.766346 0.000000 18 H 1.778043 1.781490 0.000000 19 O 3.409670 2.753004 2.675840 0.000000 20 O 3.854617 2.584124 3.094339 1.318927 0.000000 21 O 3.004479 2.544523 3.882632 3.257779 3.193134 22 O 4.134755 3.104175 4.551677 3.319865 2.781416 23 H 3.903636 2.568471 3.963146 2.750729 1.948602 21 22 23 21 O 0.000000 22 O 1.452545 0.000000 23 H 1.910684 0.981462 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.976317 2.397813 -0.849847 2 6 0 -1.494426 1.916126 -0.016301 3 1 0 -1.298308 2.491850 0.894386 4 1 0 -2.569795 1.951690 -0.216772 5 6 0 -1.042751 0.466035 0.177632 6 6 0 0.481688 0.385481 0.506201 7 1 0 0.611164 1.065569 1.361369 8 6 0 1.432968 0.818174 -0.616414 9 1 0 1.129448 1.815891 -0.955150 10 1 0 1.320344 0.146288 -1.472074 11 6 0 2.898193 0.852206 -0.167083 12 1 0 3.239607 -0.142170 0.132977 13 1 0 3.040067 1.531821 0.683228 14 1 0 3.538440 1.202080 -0.984971 15 6 0 -1.898438 -0.249636 1.220736 16 1 0 -1.733665 0.208197 2.202037 17 1 0 -1.641654 -1.306881 1.298682 18 1 0 -2.958992 -0.154706 0.965788 19 8 0 -1.346387 -0.123299 -1.169309 20 8 0 -1.213922 -1.433275 -1.246660 21 8 0 0.856364 -0.858608 1.115496 22 8 0 1.173496 -1.862185 0.114423 23 1 0 0.279838 -2.118819 -0.199874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6606782 1.0842474 0.9116119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6604842058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 618.6439455110 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.180021509 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38495 -19.34118 -19.31378 -19.29975 -10.38145 Alpha occ. eigenvalues -- -10.36149 -10.30493 -10.29665 -10.29478 -10.27609 Alpha occ. eigenvalues -- -1.30633 -1.21699 -1.02623 -0.99429 -0.89636 Alpha occ. eigenvalues -- -0.87397 -0.81330 -0.78492 -0.70811 -0.68326 Alpha occ. eigenvalues -- -0.62887 -0.61822 -0.59903 -0.58765 -0.57347 Alpha occ. eigenvalues -- -0.55391 -0.52898 -0.50939 -0.50548 -0.49928 Alpha occ. eigenvalues -- -0.49225 -0.48728 -0.47072 -0.45525 -0.44228 Alpha occ. eigenvalues -- -0.42991 -0.42669 -0.38782 -0.38230 -0.38069 Alpha occ. eigenvalues -- -0.35659 Alpha virt. eigenvalues -- 0.02518 0.03325 0.03693 0.04086 0.05238 Alpha virt. eigenvalues -- 0.05456 0.05665 0.05809 0.06474 0.07506 Alpha virt. eigenvalues -- 0.07682 0.07906 0.08904 0.09372 0.09950 Alpha virt. eigenvalues -- 0.10596 0.10931 0.11104 0.11545 0.11976 Alpha virt. eigenvalues -- 0.12347 0.13079 0.13394 0.13878 0.14228 Alpha virt. eigenvalues -- 0.14337 0.14671 0.15246 0.15445 0.16005 Alpha virt. eigenvalues -- 0.16237 0.17003 0.17308 0.17435 0.18148 Alpha virt. eigenvalues -- 0.19097 0.19652 0.19751 0.20196 0.20830 Alpha virt. eigenvalues -- 0.21119 0.21471 0.21868 0.22404 0.23442 Alpha virt. eigenvalues -- 0.23509 0.23878 0.24641 0.25006 0.25186 Alpha virt. eigenvalues -- 0.25448 0.26582 0.26737 0.27228 0.27523 Alpha virt. eigenvalues -- 0.27601 0.28169 0.28900 0.29069 0.29638 Alpha virt. eigenvalues -- 0.29851 0.30062 0.30997 0.31424 0.31722 Alpha virt. eigenvalues -- 0.32405 0.33163 0.33375 0.34033 0.34312 Alpha virt. eigenvalues -- 0.34547 0.34875 0.35307 0.36260 0.36498 Alpha virt. eigenvalues -- 0.37200 0.37664 0.37876 0.38152 0.38479 Alpha virt. eigenvalues -- 0.38729 0.38948 0.39582 0.40030 0.40876 Alpha virt. eigenvalues -- 0.41231 0.41723 0.42023 0.42309 0.42811 Alpha virt. eigenvalues -- 0.43572 0.43803 0.44016 0.44409 0.44875 Alpha virt. eigenvalues -- 0.45350 0.45786 0.46133 0.46694 0.47052 Alpha virt. eigenvalues -- 0.47319 0.47917 0.48142 0.48692 0.48950 Alpha virt. eigenvalues -- 0.49124 0.49461 0.50076 0.50818 0.50992 Alpha virt. eigenvalues -- 0.52029 0.52905 0.53306 0.53529 0.53796 Alpha virt. eigenvalues -- 0.54779 0.55018 0.55767 0.56347 0.56954 Alpha virt. eigenvalues -- 0.57241 0.57325 0.57606 0.58218 0.58485 Alpha virt. eigenvalues -- 0.58892 0.59464 0.60279 0.60705 0.61770 Alpha virt. eigenvalues -- 0.62262 0.62622 0.63142 0.63901 0.64237 Alpha virt. eigenvalues -- 0.65130 0.65373 0.66365 0.67036 0.67992 Alpha virt. eigenvalues -- 0.68330 0.69088 0.69740 0.70549 0.71061 Alpha virt. eigenvalues -- 0.71251 0.71757 0.73303 0.74006 0.74684 Alpha virt. eigenvalues -- 0.75357 0.75733 0.76703 0.76785 0.77394 Alpha virt. eigenvalues -- 0.77700 0.78441 0.79328 0.79813 0.80590 Alpha virt. eigenvalues -- 0.81214 0.81563 0.81914 0.82430 0.83340 Alpha virt. eigenvalues -- 0.83782 0.83846 0.84210 0.85087 0.85627 Alpha virt. eigenvalues -- 0.87069 0.87359 0.87714 0.88302 0.89038 Alpha virt. eigenvalues -- 0.89121 0.89789 0.90760 0.90921 0.91236 Alpha virt. eigenvalues -- 0.91589 0.92701 0.93198 0.93381 0.93587 Alpha virt. eigenvalues -- 0.94248 0.95159 0.96052 0.96173 0.97122 Alpha virt. eigenvalues -- 0.97488 0.98369 0.98796 0.99264 0.99461 Alpha virt. eigenvalues -- 1.00330 1.00496 1.01533 1.03032 1.03744 Alpha virt. eigenvalues -- 1.03918 1.04859 1.05233 1.05630 1.05954 Alpha virt. eigenvalues -- 1.06804 1.07282 1.07749 1.08051 1.08795 Alpha virt. eigenvalues -- 1.09228 1.09426 1.10108 1.11101 1.11351 Alpha virt. eigenvalues -- 1.11553 1.12557 1.12786 1.13776 1.14060 Alpha virt. eigenvalues -- 1.14863 1.15396 1.16688 1.17252 1.17734 Alpha virt. eigenvalues -- 1.18698 1.19269 1.20024 1.20531 1.21939 Alpha virt. eigenvalues -- 1.22316 1.22986 1.23890 1.24503 1.25212 Alpha virt. eigenvalues -- 1.25903 1.26518 1.26849 1.27808 1.28302 Alpha virt. eigenvalues -- 1.29340 1.29574 1.30187 1.30364 1.31212 Alpha virt. eigenvalues -- 1.31926 1.33019 1.33982 1.34592 1.35215 Alpha virt. eigenvalues -- 1.35731 1.35848 1.36627 1.37225 1.38866 Alpha virt. eigenvalues -- 1.39780 1.40120 1.40306 1.40665 1.40826 Alpha virt. eigenvalues -- 1.41544 1.43653 1.44261 1.44951 1.45759 Alpha virt. eigenvalues -- 1.46565 1.47238 1.47847 1.48733 1.48890 Alpha virt. eigenvalues -- 1.50429 1.50658 1.51559 1.52215 1.53457 Alpha virt. eigenvalues -- 1.53575 1.54555 1.54775 1.55304 1.56112 Alpha virt. eigenvalues -- 1.57250 1.57643 1.57961 1.58900 1.59093 Alpha virt. eigenvalues -- 1.59908 1.60226 1.60773 1.61102 1.62241 Alpha virt. eigenvalues -- 1.63044 1.63284 1.63666 1.63838 1.64370 Alpha virt. eigenvalues -- 1.65108 1.65956 1.66497 1.66967 1.67454 Alpha virt. eigenvalues -- 1.69126 1.69814 1.70380 1.70894 1.71771 Alpha virt. eigenvalues -- 1.72137 1.73095 1.73794 1.74593 1.75020 Alpha virt. eigenvalues -- 1.75139 1.76747 1.77329 1.77478 1.79091 Alpha virt. eigenvalues -- 1.79528 1.79680 1.80084 1.81256 1.82645 Alpha virt. eigenvalues -- 1.82948 1.84193 1.85066 1.85448 1.85972 Alpha virt. eigenvalues -- 1.86453 1.86973 1.87500 1.88876 1.89335 Alpha virt. eigenvalues -- 1.89876 1.90690 1.92294 1.92885 1.94399 Alpha virt. eigenvalues -- 1.94624 1.95303 1.97112 1.97876 1.98622 Alpha virt. eigenvalues -- 1.99578 2.00081 2.02086 2.02416 2.02884 Alpha virt. eigenvalues -- 2.03451 2.04195 2.05759 2.06766 2.07463 Alpha virt. eigenvalues -- 2.08289 2.09446 2.10121 2.10945 2.11599 Alpha virt. eigenvalues -- 2.12794 2.12986 2.14541 2.15410 2.15679 Alpha virt. eigenvalues -- 2.16727 2.17021 2.17961 2.18906 2.19993 Alpha virt. eigenvalues -- 2.20752 2.21257 2.22210 2.22947 2.24258 Alpha virt. eigenvalues -- 2.24987 2.25929 2.27368 2.29656 2.29722 Alpha virt. eigenvalues -- 2.30795 2.31699 2.33633 2.34673 2.34891 Alpha virt. eigenvalues -- 2.35459 2.35741 2.36732 2.37086 2.38847 Alpha virt. eigenvalues -- 2.41158 2.41942 2.42193 2.44269 2.45311 Alpha virt. eigenvalues -- 2.47308 2.48612 2.49910 2.50538 2.51709 Alpha virt. eigenvalues -- 2.54775 2.55570 2.56487 2.57537 2.59359 Alpha virt. eigenvalues -- 2.61669 2.62434 2.63082 2.63707 2.66122 Alpha virt. eigenvalues -- 2.67665 2.68274 2.69673 2.71701 2.72516 Alpha virt. eigenvalues -- 2.74172 2.76964 2.77891 2.79519 2.80701 Alpha virt. eigenvalues -- 2.82906 2.84401 2.85071 2.87563 2.88414 Alpha virt. eigenvalues -- 2.90807 2.93725 2.95412 2.98952 3.00886 Alpha virt. eigenvalues -- 3.01174 3.02762 3.03588 3.04573 3.06147 Alpha virt. eigenvalues -- 3.09188 3.11027 3.13016 3.14538 3.16953 Alpha virt. eigenvalues -- 3.17538 3.20811 3.22107 3.23446 3.26240 Alpha virt. eigenvalues -- 3.28018 3.28563 3.29075 3.29329 3.30538 Alpha virt. eigenvalues -- 3.31977 3.32278 3.33602 3.36067 3.37056 Alpha virt. eigenvalues -- 3.39000 3.39403 3.41509 3.41953 3.43001 Alpha virt. eigenvalues -- 3.44562 3.45119 3.46590 3.47286 3.49439 Alpha virt. eigenvalues -- 3.50302 3.52551 3.52949 3.54026 3.54153 Alpha virt. eigenvalues -- 3.54882 3.56676 3.57567 3.58607 3.60093 Alpha virt. eigenvalues -- 3.60799 3.61380 3.62939 3.63827 3.64336 Alpha virt. eigenvalues -- 3.65947 3.66420 3.66646 3.67676 3.68938 Alpha virt. eigenvalues -- 3.69651 3.71992 3.72426 3.73203 3.73822 Alpha virt. eigenvalues -- 3.74387 3.75906 3.77053 3.77872 3.79131 Alpha virt. eigenvalues -- 3.79679 3.80834 3.81529 3.82775 3.84168 Alpha virt. eigenvalues -- 3.85448 3.86037 3.87080 3.88906 3.89875 Alpha virt. eigenvalues -- 3.91403 3.91923 3.94023 3.94967 3.97255 Alpha virt. eigenvalues -- 3.97797 3.98593 3.99191 4.00989 4.01712 Alpha virt. eigenvalues -- 4.01767 4.03158 4.04334 4.05150 4.06122 Alpha virt. eigenvalues -- 4.07053 4.07839 4.10671 4.11308 4.11941 Alpha virt. eigenvalues -- 4.12398 4.13366 4.14772 4.15638 4.18770 Alpha virt. eigenvalues -- 4.19437 4.20594 4.21518 4.22819 4.24465 Alpha virt. eigenvalues -- 4.25997 4.26693 4.28690 4.29870 4.32137 Alpha virt. eigenvalues -- 4.33115 4.34165 4.35333 4.36809 4.38025 Alpha virt. eigenvalues -- 4.39037 4.41451 4.43111 4.43892 4.45603 Alpha virt. eigenvalues -- 4.45794 4.47917 4.48887 4.50594 4.51917 Alpha virt. eigenvalues -- 4.52834 4.53368 4.55442 4.56838 4.57573 Alpha virt. eigenvalues -- 4.59013 4.60241 4.61781 4.62433 4.62636 Alpha virt. eigenvalues -- 4.63592 4.65324 4.67287 4.68760 4.69119 Alpha virt. eigenvalues -- 4.70955 4.72141 4.73527 4.74432 4.74730 Alpha virt. eigenvalues -- 4.76539 4.78400 4.78956 4.79928 4.81368 Alpha virt. eigenvalues -- 4.83569 4.85559 4.87485 4.89201 4.90164 Alpha virt. eigenvalues -- 4.91639 4.93251 4.94006 4.97960 4.98390 Alpha virt. eigenvalues -- 4.99485 5.00293 5.01267 5.03086 5.03343 Alpha virt. eigenvalues -- 5.06205 5.06834 5.08189 5.10374 5.11036 Alpha virt. eigenvalues -- 5.11765 5.12863 5.15356 5.16076 5.16454 Alpha virt. eigenvalues -- 5.17215 5.19034 5.19556 5.21573 5.22247 Alpha virt. eigenvalues -- 5.23713 5.24755 5.25975 5.29552 5.30297 Alpha virt. eigenvalues -- 5.30431 5.32062 5.34330 5.36458 5.38330 Alpha virt. eigenvalues -- 5.39982 5.41137 5.44771 5.45969 5.47263 Alpha virt. eigenvalues -- 5.48957 5.50024 5.52239 5.53888 5.55267 Alpha virt. eigenvalues -- 5.56243 5.58201 5.60052 5.64061 5.66702 Alpha virt. eigenvalues -- 5.68562 5.69496 5.75331 5.78151 5.80306 Alpha virt. eigenvalues -- 5.83769 5.86244 5.88126 5.88783 5.93186 Alpha virt. eigenvalues -- 5.94039 5.94492 5.96111 5.98373 6.00163 Alpha virt. eigenvalues -- 6.01379 6.04346 6.04601 6.07136 6.11307 Alpha virt. eigenvalues -- 6.13296 6.19185 6.26630 6.27628 6.35230 Alpha virt. eigenvalues -- 6.37403 6.39720 6.45889 6.47319 6.47992 Alpha virt. eigenvalues -- 6.52365 6.53582 6.54541 6.56477 6.58543 Alpha virt. eigenvalues -- 6.59663 6.61554 6.62411 6.63090 6.64368 Alpha virt. eigenvalues -- 6.67897 6.70865 6.72336 6.73154 6.74616 Alpha virt. eigenvalues -- 6.78541 6.82040 6.84477 6.86342 6.90199 Alpha virt. eigenvalues -- 6.92038 6.94835 6.96926 7.01295 7.03122 Alpha virt. eigenvalues -- 7.04085 7.05375 7.08451 7.10265 7.14236 Alpha virt. eigenvalues -- 7.17174 7.21044 7.22789 7.25779 7.30253 Alpha virt. eigenvalues -- 7.32520 7.40790 7.44830 7.47754 7.50607 Alpha virt. eigenvalues -- 7.69466 7.76456 7.84623 7.89836 7.97728 Alpha virt. eigenvalues -- 8.17142 8.37275 8.43518 13.83213 15.50763 Alpha virt. eigenvalues -- 15.66938 15.85270 17.28051 17.36662 17.83240 Alpha virt. eigenvalues -- 18.18051 18.31879 19.35395 Beta occ. eigenvalues -- -19.37562 -19.32472 -19.31376 -19.29960 -10.38179 Beta occ. eigenvalues -- -10.36125 -10.30494 -10.29647 -10.29479 -10.27609 Beta occ. eigenvalues -- -1.27721 -1.21657 -1.02109 -0.97337 -0.88507 Beta occ. eigenvalues -- -0.86776 -0.81253 -0.78408 -0.70671 -0.67475 Beta occ. eigenvalues -- -0.62491 -0.60039 -0.58550 -0.57895 -0.56750 Beta occ. eigenvalues -- -0.52816 -0.51862 -0.50578 -0.50088 -0.49737 Beta occ. eigenvalues -- -0.49138 -0.47819 -0.46340 -0.45332 -0.43771 Beta occ. eigenvalues -- -0.42863 -0.42645 -0.38031 -0.36421 -0.35915 Beta virt. eigenvalues -- -0.05254 0.02516 0.03334 0.03685 0.04115 Beta virt. eigenvalues -- 0.05239 0.05481 0.05683 0.05824 0.06471 Beta virt. eigenvalues -- 0.07518 0.07714 0.07912 0.08924 0.09403 Beta virt. eigenvalues -- 0.09964 0.10660 0.10946 0.11203 0.11547 Beta virt. eigenvalues -- 0.12134 0.12365 0.13100 0.13515 0.13969 Beta virt. eigenvalues -- 0.14244 0.14364 0.14686 0.15299 0.15459 Beta virt. eigenvalues -- 0.16061 0.16375 0.17071 0.17312 0.17618 Beta virt. eigenvalues -- 0.18289 0.19213 0.19653 0.19878 0.20326 Beta virt. eigenvalues -- 0.20913 0.21260 0.21646 0.22049 0.22540 Beta virt. eigenvalues -- 0.23457 0.23523 0.23911 0.24741 0.25058 Beta virt. eigenvalues -- 0.25303 0.25457 0.26744 0.26991 0.27404 Beta virt. eigenvalues -- 0.27637 0.27655 0.28198 0.29023 0.29112 Beta virt. eigenvalues -- 0.29669 0.29956 0.30079 0.31118 0.31436 Beta virt. eigenvalues -- 0.31729 0.32468 0.33203 0.33380 0.34045 Beta virt. eigenvalues -- 0.34380 0.34576 0.34925 0.35396 0.36287 Beta virt. eigenvalues -- 0.36520 0.37207 0.37678 0.37880 0.38169 Beta virt. eigenvalues -- 0.38484 0.38759 0.38983 0.39649 0.40041 Beta virt. eigenvalues -- 0.40895 0.41247 0.41738 0.42071 0.42313 Beta virt. eigenvalues -- 0.42831 0.43591 0.43822 0.44113 0.44412 Beta virt. eigenvalues -- 0.44911 0.45379 0.45832 0.46146 0.46704 Beta virt. eigenvalues -- 0.47095 0.47351 0.47931 0.48168 0.48724 Beta virt. eigenvalues -- 0.48994 0.49130 0.49507 0.50089 0.50830 Beta virt. eigenvalues -- 0.51002 0.52064 0.52927 0.53347 0.53565 Beta virt. eigenvalues -- 0.53810 0.54786 0.55080 0.55774 0.56366 Beta virt. eigenvalues -- 0.56991 0.57258 0.57333 0.57635 0.58257 Beta virt. eigenvalues -- 0.58493 0.58962 0.59493 0.60316 0.60718 Beta virt. eigenvalues -- 0.61781 0.62297 0.62637 0.63185 0.63957 Beta virt. eigenvalues -- 0.64257 0.65206 0.65409 0.66416 0.67093 Beta virt. eigenvalues -- 0.68010 0.68398 0.69154 0.69750 0.70572 Beta virt. eigenvalues -- 0.71126 0.71309 0.71872 0.73320 0.74074 Beta virt. eigenvalues -- 0.74720 0.75421 0.75762 0.76711 0.76913 Beta virt. eigenvalues -- 0.77449 0.77773 0.78465 0.79399 0.79859 Beta virt. eigenvalues -- 0.80710 0.81318 0.81687 0.81939 0.82603 Beta virt. eigenvalues -- 0.83358 0.83832 0.84001 0.84246 0.85183 Beta virt. eigenvalues -- 0.85742 0.87099 0.87454 0.87750 0.88358 Beta virt. eigenvalues -- 0.89067 0.89137 0.89840 0.90762 0.90981 Beta virt. eigenvalues -- 0.91328 0.91649 0.92724 0.93284 0.93468 Beta virt. eigenvalues -- 0.93668 0.94397 0.95233 0.96140 0.96287 Beta virt. eigenvalues -- 0.97144 0.97594 0.98415 0.98921 0.99326 Beta virt. eigenvalues -- 0.99535 1.00382 1.00598 1.01553 1.03054 Beta virt. eigenvalues -- 1.03801 1.03989 1.04885 1.05330 1.05678 Beta virt. eigenvalues -- 1.06025 1.06875 1.07347 1.07778 1.08117 Beta virt. eigenvalues -- 1.08807 1.09244 1.09474 1.10182 1.11139 Beta virt. eigenvalues -- 1.11406 1.11581 1.12617 1.12885 1.13787 Beta virt. eigenvalues -- 1.14234 1.14977 1.15463 1.16710 1.17316 Beta virt. eigenvalues -- 1.17758 1.18729 1.19292 1.20035 1.20548 Beta virt. eigenvalues -- 1.21946 1.22339 1.23025 1.23971 1.24524 Beta virt. eigenvalues -- 1.25281 1.25961 1.26658 1.26915 1.27854 Beta virt. eigenvalues -- 1.28350 1.29389 1.29590 1.30214 1.30397 Beta virt. eigenvalues -- 1.31299 1.32054 1.33123 1.34061 1.34616 Beta virt. eigenvalues -- 1.35256 1.35756 1.35899 1.36699 1.37260 Beta virt. eigenvalues -- 1.38998 1.39898 1.40143 1.40321 1.40700 Beta virt. eigenvalues -- 1.40867 1.41606 1.43822 1.44282 1.45081 Beta virt. eigenvalues -- 1.45810 1.46632 1.47303 1.47984 1.48915 Beta virt. eigenvalues -- 1.49023 1.50474 1.50732 1.51618 1.52296 Beta virt. eigenvalues -- 1.53563 1.53623 1.54593 1.54817 1.55514 Beta virt. eigenvalues -- 1.56140 1.57317 1.57690 1.58006 1.58943 Beta virt. eigenvalues -- 1.59143 1.59954 1.60279 1.60835 1.61208 Beta virt. eigenvalues -- 1.62290 1.63069 1.63370 1.63766 1.63866 Beta virt. eigenvalues -- 1.64406 1.65248 1.66055 1.66545 1.67130 Beta virt. eigenvalues -- 1.67477 1.69260 1.69840 1.70466 1.70974 Beta virt. eigenvalues -- 1.71837 1.72182 1.73155 1.73860 1.74673 Beta virt. eigenvalues -- 1.75119 1.75300 1.76796 1.77384 1.77532 Beta virt. eigenvalues -- 1.79217 1.79599 1.79728 1.80188 1.81292 Beta virt. eigenvalues -- 1.82686 1.83051 1.84317 1.85151 1.85577 Beta virt. eigenvalues -- 1.86069 1.86494 1.87101 1.87567 1.88979 Beta virt. eigenvalues -- 1.89388 1.89960 1.90845 1.92359 1.93017 Beta virt. eigenvalues -- 1.94514 1.94687 1.95372 1.97188 1.98054 Beta virt. eigenvalues -- 1.98735 1.99814 2.00208 2.02238 2.02611 Beta virt. eigenvalues -- 2.02939 2.03536 2.04381 2.05837 2.06846 Beta virt. eigenvalues -- 2.07526 2.08501 2.09586 2.10243 2.11011 Beta virt. eigenvalues -- 2.11784 2.13113 2.13203 2.14692 2.15630 Beta virt. eigenvalues -- 2.15782 2.17027 2.17264 2.18191 2.19182 Beta virt. eigenvalues -- 2.20239 2.20975 2.21549 2.22431 2.23262 Beta virt. eigenvalues -- 2.24435 2.25108 2.26004 2.27751 2.29776 Beta virt. eigenvalues -- 2.29886 2.31025 2.31882 2.34086 2.35036 Beta virt. eigenvalues -- 2.35147 2.35767 2.36142 2.36923 2.37242 Beta virt. eigenvalues -- 2.39160 2.41439 2.42264 2.42527 2.44506 Beta virt. eigenvalues -- 2.45405 2.47534 2.48886 2.50171 2.50702 Beta virt. eigenvalues -- 2.52118 2.54982 2.55935 2.56644 2.57921 Beta virt. eigenvalues -- 2.59509 2.61919 2.62850 2.63242 2.64049 Beta virt. eigenvalues -- 2.66316 2.67876 2.68421 2.69955 2.72062 Beta virt. eigenvalues -- 2.72912 2.74509 2.77227 2.78207 2.79699 Beta virt. eigenvalues -- 2.80934 2.83103 2.84646 2.85230 2.87762 Beta virt. eigenvalues -- 2.88741 2.90951 2.94059 2.95634 2.99076 Beta virt. eigenvalues -- 3.01146 3.01280 3.02931 3.03853 3.04858 Beta virt. eigenvalues -- 3.06274 3.09401 3.11312 3.13072 3.14710 Beta virt. eigenvalues -- 3.17118 3.17880 3.20996 3.22412 3.23651 Beta virt. eigenvalues -- 3.26511 3.28168 3.28803 3.29171 3.29558 Beta virt. eigenvalues -- 3.30753 3.32098 3.32519 3.34088 3.36213 Beta virt. eigenvalues -- 3.37132 3.39347 3.39543 3.41672 3.42059 Beta virt. eigenvalues -- 3.43076 3.44634 3.45321 3.46659 3.47324 Beta virt. eigenvalues -- 3.49543 3.50369 3.52595 3.53009 3.54077 Beta virt. eigenvalues -- 3.54183 3.54967 3.56714 3.57647 3.58722 Beta virt. eigenvalues -- 3.60181 3.60829 3.61429 3.62975 3.63918 Beta virt. eigenvalues -- 3.64387 3.65965 3.66470 3.66758 3.67730 Beta virt. eigenvalues -- 3.68964 3.69712 3.72044 3.72460 3.73263 Beta virt. eigenvalues -- 3.73878 3.74423 3.75953 3.77098 3.77928 Beta virt. eigenvalues -- 3.79181 3.79741 3.80927 3.81589 3.82816 Beta virt. eigenvalues -- 3.84233 3.85480 3.86118 3.87144 3.88947 Beta virt. eigenvalues -- 3.89956 3.91462 3.91994 3.94139 3.95025 Beta virt. eigenvalues -- 3.97351 3.97844 3.98642 3.99235 4.01038 Beta virt. eigenvalues -- 4.01757 4.01819 4.03193 4.04405 4.05230 Beta virt. eigenvalues -- 4.06180 4.07101 4.07862 4.10752 4.11409 Beta virt. eigenvalues -- 4.12012 4.12434 4.13447 4.14824 4.15706 Beta virt. eigenvalues -- 4.18817 4.19484 4.20774 4.21554 4.22892 Beta virt. eigenvalues -- 4.24522 4.26146 4.26775 4.28746 4.29897 Beta virt. eigenvalues -- 4.32203 4.33153 4.34417 4.35361 4.36899 Beta virt. eigenvalues -- 4.38088 4.39097 4.41546 4.43290 4.43987 Beta virt. eigenvalues -- 4.45692 4.46026 4.48099 4.49022 4.51002 Beta virt. eigenvalues -- 4.51971 4.52918 4.53740 4.55503 4.57211 Beta virt. eigenvalues -- 4.57668 4.59143 4.60477 4.62151 4.62569 Beta virt. eigenvalues -- 4.63160 4.63851 4.65680 4.67553 4.68881 Beta virt. eigenvalues -- 4.69279 4.71193 4.72219 4.73702 4.74574 Beta virt. eigenvalues -- 4.75367 4.76716 4.78525 4.79551 4.80099 Beta virt. eigenvalues -- 4.81503 4.84353 4.85965 4.87640 4.89298 Beta virt. eigenvalues -- 4.90463 4.91744 4.93420 4.94085 4.97985 Beta virt. eigenvalues -- 4.98552 4.99536 5.00338 5.01560 5.03182 Beta virt. eigenvalues -- 5.03420 5.06247 5.06887 5.08351 5.10415 Beta virt. eigenvalues -- 5.11100 5.11896 5.12919 5.15602 5.16141 Beta virt. eigenvalues -- 5.16621 5.17291 5.19096 5.19599 5.21640 Beta virt. eigenvalues -- 5.22288 5.23846 5.24935 5.26044 5.29576 Beta virt. eigenvalues -- 5.30374 5.30526 5.32118 5.34386 5.36512 Beta virt. eigenvalues -- 5.38372 5.40023 5.41164 5.44817 5.46002 Beta virt. eigenvalues -- 5.47302 5.49008 5.50062 5.52360 5.53946 Beta virt. eigenvalues -- 5.55305 5.56353 5.58229 5.60124 5.64160 Beta virt. eigenvalues -- 5.66769 5.68707 5.69545 5.75464 5.78536 Beta virt. eigenvalues -- 5.80409 5.83925 5.86895 5.88181 5.88828 Beta virt. eigenvalues -- 5.93274 5.94178 5.94852 5.96398 5.98564 Beta virt. eigenvalues -- 6.00239 6.01704 6.04639 6.04932 6.08290 Beta virt. eigenvalues -- 6.12328 6.13916 6.19494 6.26902 6.28644 Beta virt. eigenvalues -- 6.37733 6.39259 6.40766 6.47478 6.48209 Beta virt. eigenvalues -- 6.48501 6.52860 6.54751 6.56371 6.56979 Beta virt. eigenvalues -- 6.59185 6.59994 6.61897 6.63708 6.64124 Beta virt. eigenvalues -- 6.65018 6.69189 6.71847 6.72706 6.73762 Beta virt. eigenvalues -- 6.76235 6.78970 6.82458 6.84694 6.90178 Beta virt. eigenvalues -- 6.93172 6.94482 6.95667 6.97282 7.02614 Beta virt. eigenvalues -- 7.05028 7.05700 7.06531 7.09249 7.10663 Beta virt. eigenvalues -- 7.15040 7.20503 7.21497 7.24273 7.26790 Beta virt. eigenvalues -- 7.31147 7.34750 7.41281 7.45833 7.48740 Beta virt. eigenvalues -- 7.52940 7.69555 7.76633 7.85674 7.89991 Beta virt. eigenvalues -- 7.99020 8.17190 8.37436 8.44382 13.85871 Beta virt. eigenvalues -- 15.51257 15.67161 15.86029 17.28052 17.36638 Beta virt. eigenvalues -- 17.83286 18.18067 18.31910 19.35418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.448184 0.434668 -0.017847 -0.017202 -0.055190 -0.121894 2 C 0.434668 7.775674 0.513135 0.520328 -1.281877 -0.146465 3 H -0.017847 0.513135 0.389749 0.015091 -0.114155 -0.014494 4 H -0.017202 0.520328 0.015091 0.421470 -0.175380 0.056090 5 C -0.055190 -1.281877 -0.114155 -0.175380 8.141893 -0.690957 6 C -0.121894 -0.146465 -0.014494 0.056090 -0.690957 7.159974 7 H -0.007241 0.012344 0.000001 0.009442 -0.385236 0.074957 8 C 0.006040 -0.075474 0.008407 -0.007591 0.166778 -0.309979 9 H -0.010650 -0.051609 -0.009542 -0.000445 0.025337 0.000762 10 H -0.000122 0.001952 0.001485 -0.001149 -0.125039 -0.051601 11 C -0.003502 0.010036 0.002322 0.000632 -0.049804 0.028356 12 H -0.000208 0.000328 -0.000013 0.000070 -0.001059 -0.020979 13 H 0.000554 0.002046 0.000677 -0.000046 0.011859 -0.010640 14 H -0.000072 0.001189 0.000104 -0.000070 -0.011584 0.003192 15 C 0.018212 -0.328864 -0.035351 -0.066769 -0.746057 -0.013592 16 H -0.000377 -0.067776 -0.008256 -0.006899 -0.016510 -0.003509 17 H 0.003713 0.046416 0.001157 0.001408 -0.033642 -0.071706 18 H -0.002014 -0.050132 -0.002895 -0.018699 -0.030185 -0.014081 19 O 0.034939 0.045384 -0.000851 0.028331 -0.579083 0.196455 20 O -0.005624 0.039723 0.002236 -0.000934 -0.120504 -0.068544 21 O 0.007832 -0.012146 0.001051 -0.004497 0.084310 -0.359844 22 O -0.000134 0.002563 -0.000836 0.000535 0.014190 -0.103752 23 H -0.000652 0.006845 0.000355 0.000293 0.006931 -0.016963 7 8 9 10 11 12 1 H -0.007241 0.006040 -0.010650 -0.000122 -0.003502 -0.000208 2 C 0.012344 -0.075474 -0.051609 0.001952 0.010036 0.000328 3 H 0.000001 0.008407 -0.009542 0.001485 0.002322 -0.000013 4 H 0.009442 -0.007591 -0.000445 -0.001149 0.000632 0.000070 5 C -0.385236 0.166778 0.025337 -0.125039 -0.049804 -0.001059 6 C 0.074957 -0.309979 0.000762 -0.051601 0.028356 -0.020979 7 H 0.874362 -0.090453 0.023012 0.030059 -0.021878 0.000145 8 C -0.090453 6.124215 0.271211 0.468603 -0.065254 0.004227 9 H 0.023012 0.271211 0.509256 -0.044574 -0.096026 0.006089 10 H 0.030059 0.468603 -0.044574 0.495064 -0.016136 -0.008342 11 C -0.021878 -0.065254 -0.096026 -0.016136 6.079679 0.368359 12 H 0.000145 0.004227 0.006089 -0.008342 0.368359 0.332447 13 H -0.016904 0.028348 -0.010542 -0.005896 0.398787 0.008250 14 H -0.001574 -0.033850 -0.017608 0.012562 0.429379 -0.009799 15 C 0.002203 0.010847 0.001915 0.011400 -0.001480 -0.000336 16 H -0.006992 0.006078 0.001729 0.001021 -0.001242 0.000040 17 H -0.004555 -0.000918 -0.000478 0.000090 0.000566 0.000037 18 H -0.002276 0.002839 0.000518 0.000264 0.000145 -0.000020 19 O 0.018315 0.046382 0.001588 0.009439 0.001736 0.000448 20 O 0.007274 0.009066 -0.000931 0.020450 0.001584 0.000399 21 O 0.038060 -0.050221 -0.015615 0.000150 0.020577 0.006832 22 O -0.011551 -0.024811 0.013301 0.035545 -0.001829 -0.001802 23 H -0.004385 0.001729 -0.000232 -0.011630 0.000908 0.001942 13 14 15 16 17 18 1 H 0.000554 -0.000072 0.018212 -0.000377 0.003713 -0.002014 2 C 0.002046 0.001189 -0.328864 -0.067776 0.046416 -0.050132 3 H 0.000677 0.000104 -0.035351 -0.008256 0.001157 -0.002895 4 H -0.000046 -0.000070 -0.066769 -0.006899 0.001408 -0.018699 5 C 0.011859 -0.011584 -0.746057 -0.016510 -0.033642 -0.030185 6 C -0.010640 0.003192 -0.013592 -0.003509 -0.071706 -0.014081 7 H -0.016904 -0.001574 0.002203 -0.006992 -0.004555 -0.002276 8 C 0.028348 -0.033850 0.010847 0.006078 -0.000918 0.002839 9 H -0.010542 -0.017608 0.001915 0.001729 -0.000478 0.000518 10 H -0.005896 0.012562 0.011400 0.001021 0.000090 0.000264 11 C 0.398787 0.429379 -0.001480 -0.001242 0.000566 0.000145 12 H 0.008250 -0.009799 -0.000336 0.000040 0.000037 -0.000020 13 H 0.371553 -0.009027 -0.001779 -0.000265 -0.000290 0.000004 14 H -0.009027 0.374263 0.001990 0.000013 0.000174 0.000051 15 C -0.001779 0.001990 7.218126 0.460019 0.340834 0.501432 16 H -0.000265 0.000013 0.460019 0.386261 -0.014539 0.007615 17 H -0.000290 0.000174 0.340834 -0.014539 0.371374 -0.009696 18 H 0.000004 0.000051 0.501432 0.007615 -0.009696 0.396238 19 O 0.000169 0.000182 0.061555 -0.002155 -0.004047 -0.017292 20 O 0.000172 -0.000186 -0.003011 -0.007659 0.017018 0.005601 21 O -0.008798 0.002161 0.036713 0.004781 0.007985 0.004613 22 O -0.000629 0.001090 0.003320 -0.001156 0.008135 -0.000440 23 H 0.000189 -0.000373 -0.001916 -0.002017 0.004112 -0.000180 19 20 21 22 23 1 H 0.034939 -0.005624 0.007832 -0.000134 -0.000652 2 C 0.045384 0.039723 -0.012146 0.002563 0.006845 3 H -0.000851 0.002236 0.001051 -0.000836 0.000355 4 H 0.028331 -0.000934 -0.004497 0.000535 0.000293 5 C -0.579083 -0.120504 0.084310 0.014190 0.006931 6 C 0.196455 -0.068544 -0.359844 -0.103752 -0.016963 7 H 0.018315 0.007274 0.038060 -0.011551 -0.004385 8 C 0.046382 0.009066 -0.050221 -0.024811 0.001729 9 H 0.001588 -0.000931 -0.015615 0.013301 -0.000232 10 H 0.009439 0.020450 0.000150 0.035545 -0.011630 11 C 0.001736 0.001584 0.020577 -0.001829 0.000908 12 H 0.000448 0.000399 0.006832 -0.001802 0.001942 13 H 0.000169 0.000172 -0.008798 -0.000629 0.000189 14 H 0.000182 -0.000186 0.002161 0.001090 -0.000373 15 C 0.061555 -0.003011 0.036713 0.003320 -0.001916 16 H -0.002155 -0.007659 0.004781 -0.001156 -0.002017 17 H -0.004047 0.017018 0.007985 0.008135 0.004112 18 H -0.017292 0.005601 0.004613 -0.000440 -0.000180 19 O 8.809338 -0.288146 0.010934 -0.010820 -0.003906 20 O -0.288146 8.846067 -0.006750 -0.007015 -0.016230 21 O 0.010934 -0.006750 8.985656 -0.203367 0.032809 22 O -0.010820 -0.007015 -0.203367 8.556773 0.168732 23 H -0.003906 -0.016230 0.032809 0.168732 0.541805 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001504 -0.008954 0.002287 -0.002530 0.009277 0.002151 2 C -0.008954 0.041407 0.003853 0.012698 -0.044393 -0.013638 3 H 0.002287 0.003853 -0.000636 0.001668 -0.005473 -0.002913 4 H -0.002530 0.012698 0.001668 0.006966 -0.023583 -0.001854 5 C 0.009277 -0.044393 -0.005473 -0.023583 -0.008856 0.043617 6 C 0.002151 -0.013638 -0.002913 -0.001854 0.043617 0.054131 7 H -0.004166 0.016173 0.002585 0.003716 -0.035546 -0.066214 8 C 0.002560 -0.001587 -0.000145 -0.000942 0.005908 0.006529 9 H -0.000180 -0.000537 -0.000217 0.000256 0.001429 0.001162 10 H -0.000174 0.000007 -0.000157 -0.000142 0.006078 -0.003926 11 C -0.000360 0.001717 0.000168 0.000371 -0.002052 -0.002515 12 H -0.000041 0.000225 0.000014 0.000050 0.000448 -0.001759 13 H 0.000022 -0.000006 0.000024 0.000000 0.000114 0.000974 14 H 0.000006 -0.000002 -0.000001 0.000019 0.000129 -0.000779 15 C 0.000674 -0.013095 -0.001377 -0.000479 0.020242 0.006107 16 H 0.000396 -0.008074 -0.001583 -0.002229 0.009379 0.000376 17 H -0.000030 0.003755 0.000462 0.000870 -0.008917 0.003494 18 H -0.000031 0.003320 0.000175 0.000737 -0.003743 -0.000345 19 O 0.000644 0.017327 0.001493 0.006767 0.000063 -0.002550 20 O -0.000355 -0.001302 -0.000155 -0.000450 0.025569 -0.016199 21 O 0.000225 -0.000791 -0.000117 -0.000329 0.008008 0.000660 22 O 0.000003 0.000003 -0.000007 0.000032 -0.002375 -0.000222 23 H 0.000042 0.000651 -0.000008 0.000060 0.001188 -0.001191 7 8 9 10 11 12 1 H -0.004166 0.002560 -0.000180 -0.000174 -0.000360 -0.000041 2 C 0.016173 -0.001587 -0.000537 0.000007 0.001717 0.000225 3 H 0.002585 -0.000145 -0.000217 -0.000157 0.000168 0.000014 4 H 0.003716 -0.000942 0.000256 -0.000142 0.000371 0.000050 5 C -0.035546 0.005908 0.001429 0.006078 -0.002052 0.000448 6 C -0.066214 0.006529 0.001162 -0.003926 -0.002515 -0.001759 7 H 0.128501 -0.034587 -0.005984 0.004760 0.004285 0.001968 8 C -0.034587 0.019348 0.003870 -0.005148 -0.002698 -0.000971 9 H -0.005984 0.003870 0.002555 -0.002521 -0.002383 -0.000369 10 H 0.004760 -0.005148 -0.002521 0.004721 0.000830 0.000014 11 C 0.004285 -0.002698 -0.002383 0.000830 0.003239 0.000419 12 H 0.001968 -0.000971 -0.000369 0.000014 0.000419 0.000079 13 H -0.003290 0.002028 0.000742 -0.000423 -0.000599 -0.000162 14 H -0.000916 0.001232 0.000971 -0.000544 -0.000767 -0.000201 15 C -0.000853 0.001017 0.000130 0.001802 -0.000220 0.000143 16 H -0.009903 -0.000109 -0.000050 0.000051 -0.000221 -0.000094 17 H 0.006585 0.000176 -0.000077 0.000190 0.000272 0.000143 18 H 0.001010 0.000008 0.000015 0.000013 0.000042 0.000015 19 O -0.008955 0.006192 0.002029 -0.010202 -0.001847 -0.000544 20 O 0.004722 -0.003011 -0.001162 0.003522 0.001755 0.000417 21 O -0.009445 0.001975 0.000431 -0.001501 -0.000165 -0.000111 22 O 0.002391 -0.001402 0.000026 0.000906 0.000065 0.000284 23 H -0.000338 0.000529 -0.000167 -0.000318 0.000113 0.000018 13 14 15 16 17 18 1 H 0.000022 0.000006 0.000674 0.000396 -0.000030 -0.000031 2 C -0.000006 -0.000002 -0.013095 -0.008074 0.003755 0.003320 3 H 0.000024 -0.000001 -0.001377 -0.001583 0.000462 0.000175 4 H 0.000000 0.000019 -0.000479 -0.002229 0.000870 0.000737 5 C 0.000114 0.000129 0.020242 0.009379 -0.008917 -0.003743 6 C 0.000974 -0.000779 0.006107 0.000376 0.003494 -0.000345 7 H -0.003290 -0.000916 -0.000853 -0.009903 0.006585 0.001010 8 C 0.002028 0.001232 0.001017 -0.000109 0.000176 0.000008 9 H 0.000742 0.000971 0.000130 -0.000050 -0.000077 0.000015 10 H -0.000423 -0.000544 0.001802 0.000051 0.000190 0.000013 11 C -0.000599 -0.000767 -0.000220 -0.000221 0.000272 0.000042 12 H -0.000162 -0.000201 0.000143 -0.000094 0.000143 0.000015 13 H 0.000240 0.000445 -0.000100 0.000005 -0.000016 -0.000003 14 H 0.000445 0.000592 -0.000116 -0.000015 0.000000 -0.000002 15 C -0.000100 -0.000116 0.008926 0.011131 -0.006375 -0.001882 16 H 0.000005 -0.000015 0.011131 0.006284 -0.002367 -0.003407 17 H -0.000016 0.000000 -0.006375 -0.002367 0.001047 0.001406 18 H -0.000003 -0.000002 -0.001882 -0.003407 0.001406 0.002702 19 O 0.000096 0.000228 -0.023478 -0.002696 0.003222 0.000639 20 O -0.000065 -0.000123 -0.002452 0.002948 -0.006780 -0.001067 21 O 0.000236 0.000084 -0.000001 0.000580 -0.000772 -0.000203 22 O -0.000158 -0.000106 -0.000720 -0.000047 0.000141 0.000059 23 H 0.000048 -0.000013 -0.000244 -0.000088 0.000084 0.000042 19 20 21 22 23 1 H 0.000644 -0.000355 0.000225 0.000003 0.000042 2 C 0.017327 -0.001302 -0.000791 0.000003 0.000651 3 H 0.001493 -0.000155 -0.000117 -0.000007 -0.000008 4 H 0.006767 -0.000450 -0.000329 0.000032 0.000060 5 C 0.000063 0.025569 0.008008 -0.002375 0.001188 6 C -0.002550 -0.016199 0.000660 -0.000222 -0.001191 7 H -0.008955 0.004722 -0.009445 0.002391 -0.000338 8 C 0.006192 -0.003011 0.001975 -0.001402 0.000529 9 H 0.002029 -0.001162 0.000431 0.000026 -0.000167 10 H -0.010202 0.003522 -0.001501 0.000906 -0.000318 11 C -0.001847 0.001755 -0.000165 0.000065 0.000113 12 H -0.000544 0.000417 -0.000111 0.000284 0.000018 13 H 0.000096 -0.000065 0.000236 -0.000158 0.000048 14 H 0.000228 -0.000123 0.000084 -0.000106 -0.000013 15 C -0.023478 -0.002452 -0.000001 -0.000720 -0.000244 16 H -0.002696 0.002948 0.000580 -0.000047 -0.000088 17 H 0.003222 -0.006780 -0.000772 0.000141 0.000084 18 H 0.000639 -0.001067 -0.000203 0.000059 0.000042 19 O 0.488390 -0.166896 0.001743 0.000090 -0.001362 20 O -0.166896 0.845954 -0.001012 0.000883 -0.000906 21 O 0.001743 -0.001012 0.001287 0.000399 -0.000261 22 O 0.000090 0.000883 0.000399 0.007141 -0.000591 23 H -0.001362 -0.000906 -0.000261 -0.000591 -0.001006 Mulliken charges and spin densities: 1 2 1 H 0.288586 -0.000038 2 C -1.398289 0.008757 3 H 0.268470 -0.000060 4 H 0.245992 0.001674 5 C 1.964963 -0.003489 6 C 0.499212 0.005094 7 H 0.462871 -0.003502 8 C -0.496219 0.000772 9 H 0.403532 -0.000033 10 H 0.176408 -0.002162 11 C -1.085915 -0.000551 12 H 0.312943 -0.000016 13 H 0.242206 0.000152 14 H 0.257795 0.000118 15 C -1.469411 -0.001220 16 H 0.271797 0.000268 17 H 0.336851 -0.003487 18 H 0.228590 -0.000500 19 O -0.358895 0.310393 20 O -0.424055 0.683836 21 O -0.583226 0.000918 22 O -0.436042 0.006793 23 H 0.291835 -0.003718 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.595240 0.010333 5 C 1.964963 -0.003489 6 C 0.962083 0.001592 8 C 0.083721 -0.001422 11 C -0.272970 -0.000297 15 C -0.632173 -0.004938 19 O -0.358895 0.310393 20 O -0.424055 0.683836 21 O -0.583226 0.000918 22 O -0.144207 0.003075 Electronic spatial extent (au): = 1509.1908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5062 Y= 3.2066 Z= 0.8049 Tot= 3.6330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8467 YY= -60.9663 ZZ= -63.9287 XY= 1.4528 XZ= -4.6859 YZ= 1.0495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4005 YY= 1.2810 ZZ= -1.6815 XY= 1.4528 XZ= -4.6859 YZ= 1.0495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7472 YYY= -12.4373 ZZZ= -0.5221 XYY= -7.0355 XXY= 3.0361 XXZ= 0.2452 XZZ= 1.3131 YZZ= 1.4026 YYZ= -2.3345 XYZ= 4.1891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.3933 YYYY= -554.5369 ZZZZ= -334.7821 XXXY= -6.5619 XXXZ= 5.7011 YYYX= 2.2653 YYYZ= 7.5555 ZZZX= 2.2853 ZZZY= 6.1184 XXYY= -278.3985 XXZZ= -234.3280 YYZZ= -149.6269 XXYZ= -3.0279 YYXZ= -1.3845 ZZXY= -1.6317 N-N= 6.186439455110D+02 E-N=-2.494714848775D+03 KE= 5.337037101758D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.52540 -0.18748 -0.17526 2 C(13) -0.00106 -1.19407 -0.42607 -0.39830 3 H(1) -0.00040 -1.78030 -0.63526 -0.59384 4 H(1) -0.00002 -0.10600 -0.03782 -0.03536 5 C(13) -0.00907 -10.19809 -3.63893 -3.40172 6 C(13) 0.00920 10.34814 3.69247 3.45177 7 H(1) -0.00002 -0.09875 -0.03524 -0.03294 8 C(13) -0.00061 -0.68489 -0.24439 -0.22846 9 H(1) 0.00004 0.16671 0.05949 0.05561 10 H(1) 0.00001 0.02601 0.00928 0.00868 11 C(13) -0.00002 -0.02101 -0.00750 -0.00701 12 H(1) 0.00000 -0.00859 -0.00307 -0.00287 13 H(1) 0.00001 0.04247 0.01515 0.01417 14 H(1) 0.00004 0.16029 0.05719 0.05347 15 C(13) 0.00211 2.36823 0.84504 0.78996 16 H(1) -0.00041 -1.83037 -0.65312 -0.61055 17 H(1) -0.00010 -0.46280 -0.16514 -0.15437 18 H(1) -0.00025 -1.10298 -0.39357 -0.36792 19 O(17) 0.04189 -25.39470 -9.06146 -8.47076 20 O(17) 0.04093 -24.80993 -8.85280 -8.27570 21 O(17) 0.00001 -0.00530 -0.00189 -0.00177 22 O(17) 0.00223 -1.35392 -0.48311 -0.45162 23 H(1) -0.00026 -1.15962 -0.41378 -0.38681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004221 0.008600 -0.004379 2 Atom -0.004184 0.006583 -0.002399 3 Atom -0.002313 0.002522 -0.000209 4 Atom -0.002317 0.005461 -0.003145 5 Atom -0.006416 -0.001021 0.007437 6 Atom 0.013110 -0.009393 -0.003717 7 Atom -0.000960 -0.000561 0.001521 8 Atom 0.004564 -0.001154 -0.003409 9 Atom 0.001339 0.001806 -0.003145 10 Atom 0.009445 -0.003002 -0.006443 11 Atom 0.002008 -0.000785 -0.001223 12 Atom 0.002226 -0.001162 -0.001064 13 Atom 0.000976 -0.000345 -0.000631 14 Atom 0.001492 -0.000482 -0.001011 15 Atom -0.010926 -0.003331 0.014257 16 Atom -0.003362 -0.001880 0.005241 17 Atom -0.007512 -0.005636 0.013148 18 Atom 0.000396 -0.004604 0.004209 19 Atom 1.452414 -0.850177 -0.602237 20 Atom 2.483669 -1.428088 -1.055581 21 Atom 0.008768 -0.008851 0.000083 22 Atom 0.004983 -0.008320 0.003336 23 Atom 0.007698 -0.007510 -0.000189 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001172 0.000072 0.001826 2 Atom 0.000546 -0.000495 0.006080 3 Atom 0.000025 -0.000151 0.003271 4 Atom -0.004677 -0.001836 0.003835 5 Atom 0.001468 0.002497 0.009057 6 Atom 0.007710 0.014337 0.006038 7 Atom 0.001872 0.002754 0.003504 8 Atom 0.004728 0.001944 0.000632 9 Atom 0.004596 0.000494 0.000465 10 Atom 0.005594 -0.001574 -0.000573 11 Atom 0.001391 0.000769 0.000394 12 Atom 0.000678 0.001040 0.000202 13 Atom 0.001110 0.000858 0.000480 14 Atom 0.001101 0.000098 0.000036 15 Atom 0.004569 -0.009569 -0.006291 16 Atom 0.000114 -0.000736 0.002721 17 Atom -0.000464 -0.002706 -0.001028 18 Atom -0.002025 -0.007280 0.002642 19 Atom 0.314938 -0.676065 -0.063314 20 Atom 0.503114 -1.247840 -0.164764 21 Atom -0.002495 0.002688 0.000761 22 Atom -0.017684 0.026191 -0.013798 23 Atom -0.011554 0.018953 -0.010384 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.484 -0.886 -0.828 0.2579 -0.1542 0.9538 1 H(1) Bbb -0.0043 -2.295 -0.819 -0.766 0.9621 -0.0495 -0.2682 Bcc 0.0090 4.778 1.705 1.594 0.0885 0.9868 0.1356 Baa -0.0058 -0.774 -0.276 -0.258 0.3995 -0.4191 0.8153 2 C(13) Bbb -0.0039 -0.522 -0.186 -0.174 0.9165 0.1640 -0.3648 Bcc 0.0097 1.296 0.462 0.432 0.0191 0.8930 0.4496 Baa -0.0025 -1.332 -0.475 -0.444 0.6088 -0.4354 0.6632 3 H(1) Bbb -0.0022 -1.177 -0.420 -0.393 0.7933 0.3436 -0.5026 Bcc 0.0047 2.509 0.895 0.837 -0.0090 0.8321 0.5546 Baa -0.0046 -2.468 -0.881 -0.823 0.3713 -0.1746 0.9119 4 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 0.8370 0.4881 -0.2474 Bcc 0.0091 4.870 1.738 1.625 -0.4020 0.8551 0.3274 Baa -0.0069 -0.928 -0.331 -0.310 0.7739 0.4661 -0.4288 5 C(13) Bbb -0.0067 -0.900 -0.321 -0.300 -0.6170 0.7077 -0.3442 Bcc 0.0136 1.828 0.652 0.610 0.1430 0.5310 0.8353 Baa -0.0134 -1.801 -0.643 -0.601 0.1611 0.7135 -0.6819 6 C(13) Bbb -0.0107 -1.436 -0.513 -0.479 -0.5369 0.6431 0.5460 Bcc 0.0241 3.238 1.155 1.080 0.8281 0.2781 0.4867 Baa -0.0032 -1.710 -0.610 -0.570 0.1948 0.7301 -0.6550 7 H(1) Bbb -0.0026 -1.373 -0.490 -0.458 0.8752 -0.4309 -0.2200 Bcc 0.0058 3.083 1.100 1.028 0.4428 0.5304 0.7229 Baa -0.0042 -0.563 -0.201 -0.188 -0.4606 0.5756 0.6756 8 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 0.2195 -0.6637 0.7151 Bcc 0.0076 1.019 0.364 0.340 0.8600 0.4777 0.1793 Baa -0.0032 -1.708 -0.610 -0.570 -0.2009 0.0938 0.9751 9 H(1) Bbb -0.0030 -1.612 -0.575 -0.538 0.6980 -0.6848 0.2096 Bcc 0.0062 3.320 1.185 1.108 0.6874 0.7227 0.0721 Baa -0.0066 -3.520 -1.256 -1.174 0.0925 0.0148 0.9956 10 H(1) Bbb -0.0051 -2.746 -0.980 -0.916 -0.3561 0.9343 0.0192 Bcc 0.0117 6.266 2.236 2.090 0.9299 0.3563 -0.0917 Baa -0.0015 -0.196 -0.070 -0.065 0.0616 -0.5962 0.8004 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.4271 0.7091 0.5610 Bcc 0.0028 0.372 0.133 0.124 0.9021 0.3765 0.2110 Baa -0.0014 -0.729 -0.260 -0.243 -0.2657 -0.0678 0.9617 12 H(1) Bbb -0.0013 -0.690 -0.246 -0.230 -0.1938 0.9809 0.0157 Bcc 0.0027 1.418 0.506 0.473 0.9444 0.1822 0.2738 Baa -0.0010 -0.535 -0.191 -0.179 -0.4080 0.0219 0.9127 13 H(1) Bbb -0.0010 -0.520 -0.185 -0.173 -0.4138 0.8867 -0.2062 Bcc 0.0020 1.055 0.376 0.352 0.8138 0.4618 0.3527 Baa -0.0010 -0.542 -0.193 -0.181 -0.1031 0.1471 0.9837 14 H(1) Bbb -0.0010 -0.518 -0.185 -0.173 -0.3956 0.9013 -0.1763 Bcc 0.0020 1.060 0.378 0.354 0.9126 0.4073 0.0348 Baa -0.0147 -1.974 -0.704 -0.658 0.9373 -0.2332 0.2590 15 C(13) Bbb -0.0052 -0.693 -0.247 -0.231 0.1294 0.9229 0.3627 Bcc 0.0199 2.666 0.951 0.889 -0.3236 -0.3065 0.8952 Baa -0.0036 -1.900 -0.678 -0.634 0.9098 -0.3690 0.1901 16 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.4093 0.8736 -0.2632 Bcc 0.0062 3.312 1.182 1.105 -0.0689 0.3172 0.9458 Baa -0.0080 -4.274 -1.525 -1.426 0.9599 0.2457 0.1347 17 H(1) Bbb -0.0055 -2.953 -1.054 -0.985 -0.2502 0.9681 0.0170 Bcc 0.0135 7.227 2.579 2.411 -0.1262 -0.0500 0.9907 Baa -0.0053 -2.847 -1.016 -0.950 0.0523 0.9720 -0.2291 18 H(1) Bbb -0.0052 -2.786 -0.994 -0.929 0.8008 0.0962 0.5912 Bcc 0.0106 5.634 2.010 1.879 -0.5967 0.2144 0.7733 Baa -0.8995 65.090 23.226 21.712 -0.1989 0.9475 -0.2504 19 O(17) Bbb -0.7956 57.567 20.541 19.202 0.2372 0.2944 0.9258 Bcc 1.6951 -122.657 -43.767 -40.914 0.9509 0.1247 -0.2833 Baa -1.4928 108.017 38.543 36.030 -0.0780 0.9858 0.1487 20 O(17) Bbb -1.4507 104.972 37.457 35.015 0.3138 -0.1173 0.9422 Bcc 2.9435 -212.989 -76.000 -71.045 0.9463 0.1202 -0.3002 Baa -0.0093 0.676 0.241 0.225 0.1534 0.9805 -0.1230 21 O(17) Bbb -0.0005 0.033 0.012 0.011 -0.2369 0.1573 0.9587 Bcc 0.0098 -0.709 -0.253 -0.236 0.9594 -0.1179 0.2564 Baa -0.0231 1.671 0.596 0.557 0.7472 0.3958 -0.5338 22 O(17) Bbb -0.0175 1.264 0.451 0.422 -0.0241 0.8189 0.5735 Bcc 0.0406 -2.935 -1.047 -0.979 0.6641 -0.4157 0.6214 Baa -0.0159 -8.469 -3.022 -2.825 -0.4895 0.3273 0.8083 23 H(1) Bbb -0.0137 -7.326 -2.614 -2.444 0.5040 0.8626 -0.0440 Bcc 0.0296 15.795 5.636 5.269 0.7116 -0.3858 0.5872 --------------------------------------------------------------------------------- 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 1 -0.001311085 -0.002123790 0.002658606 2 6 0.000549222 -0.000880634 0.000839586 3 1 -0.000317352 -0.002523200 -0.002933045 4 1 0.003723259 -0.000703387 0.000746631 5 6 -0.000735050 -0.002521810 -0.004591882 6 6 0.001064852 -0.004687000 0.002268325 7 1 -0.000609671 -0.001359467 -0.002809619 8 6 -0.000778563 -0.000257840 0.000917882 9 1 0.000916781 -0.003416187 0.001499937 10 1 0.000025199 0.001719980 0.003103073 11 6 -0.000964123 0.000376457 -0.000213595 12 1 -0.001602659 0.003157771 -0.001023883 13 1 -0.001046029 -0.002540708 -0.003071829 14 1 -0.002741379 -0.001398227 0.003037965 15 6 0.000916289 0.000824822 -0.000758593 16 1 -0.000065831 -0.001163463 -0.003610353 17 1 -0.000126649 0.003335370 -0.000793255 18 1 0.003819011 -0.000006575 0.000445357 19 8 0.003901375 -0.016887594 0.005448229 20 8 -0.001826742 0.021602275 0.002697668 21 8 0.001188257 -0.003513625 -0.015069643 22 8 -0.013532848 0.008832886 0.007923241 23 1 0.009553737 0.004133950 0.003289195 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602275 RMS 0.005000062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021796795 RMS 0.003757715 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00319 0.00330 0.00352 0.00354 Eigenvalues --- 0.00406 0.00600 0.01228 0.03142 0.03506 Eigenvalues --- 0.03989 0.04656 0.04814 0.05461 0.05464 Eigenvalues --- 0.05523 0.05573 0.05639 0.05695 0.05787 Eigenvalues --- 0.07105 0.07861 0.08304 0.12187 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16752 0.18756 0.21075 0.21915 0.25000 Eigenvalues --- 0.25000 0.26694 0.29079 0.29153 0.29319 Eigenvalues --- 0.29680 0.32246 0.33652 0.33933 0.34072 Eigenvalues --- 0.34126 0.34206 0.34228 0.34254 0.34301 Eigenvalues --- 0.34384 0.34430 0.34436 0.34724 0.37913 Eigenvalues --- 0.40272 0.51102 0.62200 RFO step: Lambda=-4.45679634D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04777752 RMS(Int)= 0.00273974 Iteration 2 RMS(Cart)= 0.00263810 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00002428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 -0.00358 0.00000 -0.01027 -0.01027 2.05572 R2 2.06946 -0.00382 0.00000 -0.01103 -0.01103 2.05844 R3 2.06825 -0.00382 0.00000 -0.01099 -0.01099 2.05727 R4 2.89343 -0.00685 0.00000 -0.02301 -0.02301 2.87042 R5 2.95085 -0.00841 0.00000 -0.03098 -0.03098 2.91987 R6 2.88606 -0.00717 0.00000 -0.02379 -0.02379 2.86227 R7 2.83696 -0.00958 0.00000 -0.02930 -0.02930 2.80766 R8 2.07921 -0.00310 0.00000 -0.00908 -0.00908 2.07013 R9 2.89839 -0.00762 0.00000 -0.02579 -0.02579 2.87259 R10 2.71186 -0.01056 0.00000 -0.02594 -0.02594 2.68592 R11 2.07208 -0.00383 0.00000 -0.01108 -0.01108 2.06100 R12 2.06687 -0.00349 0.00000 -0.01001 -0.01001 2.05686 R13 2.89686 -0.00646 0.00000 -0.02181 -0.02181 2.87505 R14 2.06611 -0.00365 0.00000 -0.01048 -0.01048 2.05563 R15 2.07443 -0.00409 0.00000 -0.01189 -0.01189 2.06254 R16 2.07118 -0.00431 0.00000 -0.01248 -0.01248 2.05870 R17 2.06984 -0.00373 0.00000 -0.01077 -0.01077 2.05908 R18 2.06126 -0.00332 0.00000 -0.00944 -0.00944 2.05182 R19 2.06904 -0.00380 0.00000 -0.01096 -0.01096 2.05808 R20 2.49241 -0.02180 0.00000 -0.03479 -0.03479 2.45762 R21 2.74491 -0.01756 0.00000 -0.04577 -0.04577 2.69915 R22 1.85469 -0.01083 0.00000 -0.02102 -0.02102 1.83368 A1 1.89392 0.00065 0.00000 0.00323 0.00322 1.89714 A2 1.88774 0.00067 0.00000 0.00437 0.00437 1.89211 A3 1.95416 -0.00069 0.00000 -0.00444 -0.00445 1.94970 A4 1.88725 0.00066 0.00000 0.00447 0.00446 1.89171 A5 1.91743 -0.00069 0.00000 -0.00438 -0.00439 1.91304 A6 1.92178 -0.00051 0.00000 -0.00273 -0.00273 1.91904 A7 1.94281 -0.00045 0.00000 -0.00401 -0.00401 1.93880 A8 1.94446 0.00062 0.00000 0.00421 0.00419 1.94865 A9 1.77060 0.00024 0.00000 0.00517 0.00516 1.77576 A10 1.95961 -0.00041 0.00000 -0.00516 -0.00516 1.95445 A11 1.94549 0.00010 0.00000 -0.00057 -0.00056 1.94493 A12 1.89180 -0.00001 0.00000 0.00156 0.00154 1.89334 A13 1.81990 0.00056 0.00000 0.00636 0.00642 1.82632 A14 2.02298 -0.00164 0.00000 -0.01261 -0.01268 2.01030 A15 1.97029 0.00002 0.00000 -0.00560 -0.00572 1.96456 A16 1.89813 0.00042 0.00000 0.00697 0.00700 1.90513 A17 1.74684 0.00019 0.00000 0.01173 0.01173 1.75857 A18 1.97513 0.00075 0.00000 -0.00121 -0.00137 1.97375 A19 1.88718 0.00032 0.00000 0.00046 0.00048 1.88765 A20 1.91287 0.00003 0.00000 -0.00341 -0.00341 1.90947 A21 1.96551 -0.00140 0.00000 -0.00769 -0.00770 1.95781 A22 1.86375 -0.00003 0.00000 0.00456 0.00455 1.86829 A23 1.91233 0.00050 0.00000 0.00356 0.00355 1.91588 A24 1.91917 0.00066 0.00000 0.00313 0.00310 1.92227 A25 1.93770 -0.00055 0.00000 -0.00374 -0.00375 1.93395 A26 1.94370 -0.00056 0.00000 -0.00361 -0.00362 1.94009 A27 1.92485 -0.00014 0.00000 -0.00023 -0.00023 1.92462 A28 1.88612 0.00046 0.00000 0.00166 0.00165 1.88777 A29 1.88884 0.00040 0.00000 0.00277 0.00277 1.89162 A30 1.88063 0.00046 0.00000 0.00357 0.00357 1.88420 A31 1.90895 -0.00070 0.00000 -0.00439 -0.00440 1.90455 A32 1.95100 -0.00098 0.00000 -0.00626 -0.00628 1.94473 A33 1.92095 -0.00042 0.00000 -0.00215 -0.00216 1.91880 A34 1.88148 0.00076 0.00000 0.00382 0.00380 1.88528 A35 1.89451 0.00063 0.00000 0.00444 0.00443 1.89894 A36 1.90573 0.00078 0.00000 0.00498 0.00497 1.91071 A37 2.00667 -0.00365 0.00000 -0.01436 -0.01436 1.99231 A38 1.94267 -0.00412 0.00000 -0.01621 -0.01621 1.92646 A39 1.77477 -0.00160 0.00000 -0.00971 -0.00971 1.76506 D1 1.06916 0.00012 0.00000 0.00344 0.00344 1.07260 D2 -3.01209 -0.00030 0.00000 -0.00323 -0.00324 -3.01533 D3 -1.00212 0.00007 0.00000 0.00301 0.00302 -0.99910 D4 -1.03650 0.00023 0.00000 0.00528 0.00527 -1.03123 D5 1.16544 -0.00019 0.00000 -0.00140 -0.00141 1.16403 D6 -3.10778 0.00018 0.00000 0.00485 0.00485 -3.10293 D7 -3.11322 0.00016 0.00000 0.00417 0.00417 -3.10905 D8 -0.91128 -0.00025 0.00000 -0.00250 -0.00251 -0.91379 D9 1.09868 0.00011 0.00000 0.00374 0.00375 1.10243 D10 0.92710 -0.00031 0.00000 -0.02627 -0.02626 0.90083 D11 -1.15855 -0.00030 0.00000 -0.03228 -0.03224 -1.19079 D12 2.80632 0.00022 0.00000 -0.01161 -0.01164 2.79468 D13 -1.26647 -0.00045 0.00000 -0.02472 -0.02472 -1.29119 D14 2.93107 -0.00044 0.00000 -0.03073 -0.03070 2.90037 D15 0.61276 0.00007 0.00000 -0.01006 -0.01010 0.60265 D16 2.89027 -0.00022 0.00000 -0.02263 -0.02263 2.86764 D17 0.80462 -0.00021 0.00000 -0.02864 -0.02861 0.77601 D18 -1.51370 0.00031 0.00000 -0.00797 -0.00801 -1.52170 D19 -1.14956 0.00026 0.00000 0.00330 0.00331 -1.14625 D20 3.05128 0.00039 0.00000 0.00535 0.00536 3.05664 D21 0.93034 0.00035 0.00000 0.00474 0.00474 0.93508 D22 1.04310 -0.00017 0.00000 -0.00274 -0.00274 1.04036 D23 -1.03924 -0.00004 0.00000 -0.00069 -0.00069 -1.03994 D24 3.12300 -0.00008 0.00000 -0.00130 -0.00131 3.12169 D25 -3.08331 -0.00033 0.00000 -0.00581 -0.00581 -3.08912 D26 1.11753 -0.00020 0.00000 -0.00376 -0.00377 1.11377 D27 -1.00341 -0.00024 0.00000 -0.00438 -0.00438 -1.00779 D28 -2.99580 -0.00036 0.00000 -0.00006 -0.00006 -2.99587 D29 1.21803 -0.00001 0.00000 0.00197 0.00197 1.21999 D30 -0.94721 0.00045 0.00000 0.00778 0.00778 -0.93943 D31 0.91966 0.00038 0.00000 0.01372 0.01369 0.93335 D32 -1.10575 0.00022 0.00000 0.00986 0.00985 -1.09590 D33 3.03515 0.00033 0.00000 0.01362 0.01360 3.04874 D34 -1.12283 0.00039 0.00000 0.00851 0.00852 -1.11431 D35 3.13494 0.00023 0.00000 0.00466 0.00468 3.13962 D36 0.99266 0.00034 0.00000 0.00842 0.00842 1.00108 D37 -3.04744 -0.00048 0.00000 -0.00905 -0.00905 -3.05648 D38 1.21034 -0.00064 0.00000 -0.01291 -0.01289 1.19745 D39 -0.93195 -0.00053 0.00000 -0.00914 -0.00914 -0.94109 D40 1.52702 -0.00094 0.00000 -0.02064 -0.02065 1.50638 D41 -2.83109 -0.00019 0.00000 -0.00928 -0.00929 -2.84038 D42 -0.81433 0.00071 0.00000 0.00488 0.00490 -0.80942 D43 1.08579 -0.00017 0.00000 -0.00245 -0.00245 1.08334 D44 -1.01682 0.00000 0.00000 0.00043 0.00043 -1.01640 D45 -3.10391 -0.00011 0.00000 -0.00155 -0.00155 -3.10547 D46 -3.09631 -0.00034 0.00000 -0.00445 -0.00446 -3.10077 D47 1.08426 -0.00017 0.00000 -0.00157 -0.00158 1.08268 D48 -1.00283 -0.00029 0.00000 -0.00355 -0.00356 -1.00639 D49 -1.05296 0.00030 0.00000 0.00502 0.00503 -1.04793 D50 3.12761 0.00047 0.00000 0.00790 0.00791 3.13552 D51 1.04052 0.00035 0.00000 0.00592 0.00593 1.04645 D52 -1.32656 0.00189 0.00000 0.18060 0.18060 -1.14597 Item Value Threshold Converged? Maximum Force 0.021797 0.000450 NO RMS Force 0.003758 0.000300 NO Maximum Displacement 0.348416 0.001800 NO RMS Displacement 0.047563 0.001200 NO Predicted change in Energy=-2.341210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.960285 2.380297 -0.836014 2 6 0 -1.481138 1.899610 -0.010756 3 1 0 -1.290498 2.466142 0.899862 4 1 0 -2.549987 1.928149 -0.215519 5 6 0 -1.027873 0.462294 0.178775 6 6 0 0.478219 0.394421 0.517159 7 1 0 0.605330 1.088682 1.354949 8 6 0 1.413486 0.797801 -0.611247 9 1 0 1.113185 1.784754 -0.965115 10 1 0 1.291894 0.109172 -1.445342 11 6 0 2.868266 0.830950 -0.167169 12 1 0 3.197762 -0.155740 0.150896 13 1 0 3.010290 1.521908 0.665698 14 1 0 3.505996 1.158205 -0.987558 15 6 0 -1.873248 -0.259126 1.207875 16 1 0 -1.713655 0.197322 2.184322 17 1 0 -1.602008 -1.308063 1.279097 18 1 0 -2.927523 -0.173500 0.948477 19 8 0 -1.311134 -0.122786 -1.157223 20 8 0 -1.166603 -1.413990 -1.214145 21 8 0 0.844127 -0.833538 1.132303 22 8 0 1.136661 -1.818881 0.140518 23 1 0 0.265697 -1.934445 -0.271340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087842 0.000000 3 H 1.769089 1.089278 0.000000 4 H 1.765391 1.088659 1.766302 0.000000 5 C 2.170968 1.518963 2.145773 2.149658 0.000000 6 C 2.800728 2.526533 2.750790 3.472631 1.545129 7 H 2.986594 2.622233 2.387187 3.623134 2.107866 8 C 2.861748 3.154904 3.518286 4.140459 2.587844 9 H 2.161161 2.766677 3.117710 3.741828 2.764329 10 H 3.256010 3.599085 4.209992 4.425064 2.853730 11 C 4.183974 4.481497 4.594314 5.528440 3.928802 12 H 4.969390 5.112994 5.251637 6.124824 4.270684 13 H 4.330986 4.557760 4.409443 5.644312 4.203170 14 H 4.632941 5.135692 5.317839 6.153356 4.732927 15 C 3.460858 2.509772 2.803846 2.695960 1.514646 16 H 3.802023 2.787511 2.641296 3.074809 2.136054 17 H 4.299942 3.459407 3.805979 3.688577 2.162060 18 H 3.684606 2.703691 3.106433 2.431944 2.146007 19 O 2.547880 2.330959 3.306745 2.574470 1.485747 20 O 3.818660 3.539353 4.420384 3.752452 2.340922 21 O 4.178386 3.766104 3.936818 4.578596 2.468356 22 O 4.794152 4.550048 4.982883 5.268621 3.144906 23 H 4.520939 4.221294 4.812340 4.780254 2.760487 6 7 8 9 10 6 C 0.000000 7 H 1.095467 0.000000 8 C 1.520112 2.145613 0.000000 9 H 2.129165 2.474900 1.090632 0.000000 10 H 2.143559 3.045068 1.088443 1.752178 0.000000 11 C 2.524121 2.739370 1.521410 2.150993 2.153982 12 H 2.798703 3.117537 2.161885 3.058834 2.500098 13 H 2.775729 2.539013 2.169033 2.515482 3.066789 14 H 3.466262 3.729080 2.156409 2.473584 2.492445 15 C 2.536456 2.825166 3.902425 4.221150 4.146484 16 H 2.760904 2.619174 4.237309 4.519946 4.713338 17 H 2.793984 3.259215 4.135368 4.687673 4.219691 18 H 3.479605 3.773510 4.713866 4.880975 4.859399 19 O 2.504564 3.384006 2.927306 3.090782 2.629177 20 O 2.995531 4.000420 3.451429 3.935913 2.901324 21 O 1.421328 1.949749 2.454670 3.365562 2.780908 22 O 2.339682 3.195478 2.736569 3.769504 2.501287 23 H 2.467897 3.449560 2.982973 3.877113 2.570551 11 12 13 14 15 11 C 0.000000 12 H 1.087792 0.000000 13 H 1.091449 1.764843 0.000000 14 H 1.089419 1.765655 1.763877 0.000000 15 C 5.055785 5.181026 5.226373 5.980386 0.000000 16 H 5.188930 5.327428 5.135796 6.182951 1.089617 17 H 5.162404 5.063446 5.445943 6.108348 1.085776 18 H 5.987049 6.177020 6.181586 6.849222 1.089090 19 O 4.399682 4.694934 4.970187 4.987431 2.434799 20 O 4.734562 4.742807 5.440564 5.338606 2.774750 21 O 2.925113 2.638592 3.233900 3.942892 2.778450 22 O 3.180366 2.648449 3.866157 3.968544 3.554101 23 H 3.798898 3.455298 4.511896 4.536187 3.093518 16 17 18 19 20 16 H 0.000000 17 H 1.760136 0.000000 18 H 1.771525 1.775818 0.000000 19 O 3.380889 2.724911 2.655044 0.000000 20 O 3.800680 2.533190 3.052309 1.300514 0.000000 21 O 2.951553 2.496057 3.833378 3.223700 3.144166 22 O 4.045555 3.009586 4.458438 3.248472 2.702605 23 H 3.806907 2.506897 3.845197 2.559940 1.791993 21 22 23 21 O 0.000000 22 O 1.428326 0.000000 23 H 1.875311 0.970340 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.961551 2.383266 -0.826915 2 6 0 -1.484201 1.895818 -0.006774 3 1 0 -1.295652 2.454914 0.908861 4 1 0 -2.552592 1.925943 -0.213687 5 6 0 -1.031221 0.457039 0.172034 6 6 0 0.474117 0.386526 0.513221 7 1 0 0.599287 1.073936 1.356932 8 6 0 1.411866 0.799176 -0.609761 9 1 0 1.112260 1.788960 -0.956233 10 1 0 1.292207 0.117367 -1.449718 11 6 0 2.865646 0.828814 -0.162174 12 1 0 3.194526 -0.160413 0.148565 13 1 0 3.005740 1.512963 0.676620 14 1 0 3.505177 1.162804 -0.978437 15 6 0 -1.878824 -0.272823 1.193319 16 1 0 -1.721460 0.175654 2.173813 17 1 0 -1.607643 -1.322284 1.256584 18 1 0 -2.932526 -0.185166 0.932271 19 8 0 -1.311437 -0.117140 -1.169324 20 8 0 -1.166653 -1.407825 -1.236459 21 8 0 0.838768 -0.846384 1.119140 22 8 0 1.133615 -1.823577 0.120003 23 1 0 0.263586 -1.935845 -0.294731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7068741 1.1143511 0.9421160 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 627.0726779990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 627.0559803393 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001866 0.002329 -0.000315 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.181481116 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000145151 0.000163557 0.000079275 2 6 -0.000320134 0.000752621 0.000700220 3 1 -0.000140670 0.000080781 -0.000235265 4 1 -0.000007732 0.000327875 -0.000051225 5 6 -0.001263314 0.001440781 -0.002502469 6 6 0.001420804 -0.001847976 0.003822306 7 1 -0.000262516 0.000657780 -0.000751267 8 6 0.000484378 0.001059425 -0.000156696 9 1 0.000161432 -0.000131446 -0.000208958 10 1 0.000362886 0.000658723 -0.000242792 11 6 0.000418671 0.000241073 -0.000637786 12 1 0.000077669 0.000097957 -0.000050624 13 1 0.000023490 -0.000022164 -0.000010628 14 1 0.000316412 -0.000043581 0.000243311 15 6 -0.000993200 -0.000409889 0.000373061 16 1 -0.000020219 -0.000142782 -0.000142134 17 1 -0.000147027 0.000191706 0.000312931 18 1 -0.000162399 -0.000036126 0.000266275 19 8 -0.000393464 -0.005422387 0.002060067 20 8 -0.001638035 0.005352889 -0.003207181 21 8 0.002443113 -0.000101617 -0.003633591 22 8 0.000215746 0.001714281 0.004532476 23 1 -0.000430742 -0.004581483 -0.000559307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422387 RMS 0.001599706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016228641 RMS 0.002281988 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-03 DEPred=-2.34D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7646D-01 Trust test= 6.23D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00319 0.00330 0.00352 0.00354 Eigenvalues --- 0.00406 0.00837 0.01230 0.03521 0.03579 Eigenvalues --- 0.03987 0.04681 0.04839 0.05502 0.05506 Eigenvalues --- 0.05572 0.05587 0.05727 0.05740 0.05828 Eigenvalues --- 0.07076 0.07777 0.08233 0.12128 0.15369 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16271 Eigenvalues --- 0.16739 0.18291 0.19935 0.21839 0.22358 Eigenvalues --- 0.25020 0.27098 0.29102 0.29245 0.29544 Eigenvalues --- 0.30884 0.32957 0.33688 0.33967 0.34089 Eigenvalues --- 0.34156 0.34215 0.34241 0.34284 0.34355 Eigenvalues --- 0.34407 0.34434 0.34692 0.35851 0.38683 Eigenvalues --- 0.45495 0.51710 0.57772 RFO step: Lambda=-3.71082456D-03 EMin= 2.15732614D-03 Quartic linear search produced a step of -0.26269. Iteration 1 RMS(Cart)= 0.11795767 RMS(Int)= 0.00902843 Iteration 2 RMS(Cart)= 0.01274988 RMS(Int)= 0.00047810 Iteration 3 RMS(Cart)= 0.00052486 RMS(Int)= 0.00006994 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00006994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 -0.00006 0.00270 -0.01186 -0.00916 2.04656 R2 2.05844 -0.00018 0.00290 -0.01299 -0.01009 2.04835 R3 2.05727 0.00003 0.00289 -0.01250 -0.00962 2.04765 R4 2.87042 0.00138 0.00604 -0.02286 -0.01682 2.85360 R5 2.91987 0.00572 0.00814 -0.01980 -0.01166 2.90821 R6 2.86227 0.00148 0.00625 -0.02356 -0.01731 2.84495 R7 2.80766 0.00145 0.00770 -0.03021 -0.02251 2.78514 R8 2.07013 -0.00019 0.00238 -0.01079 -0.00840 2.06173 R9 2.87259 0.00242 0.00678 -0.02341 -0.01664 2.85596 R10 2.68592 0.00329 0.00681 -0.02367 -0.01686 2.66906 R11 2.06100 -0.00010 0.00291 -0.01287 -0.00996 2.05103 R12 2.05686 -0.00027 0.00263 -0.01202 -0.00939 2.04747 R13 2.87505 0.00067 0.00573 -0.02324 -0.01751 2.85754 R14 2.05563 -0.00008 0.00275 -0.01214 -0.00939 2.04624 R15 2.06254 -0.00002 0.00312 -0.01363 -0.01051 2.05203 R16 2.05870 -0.00001 0.00328 -0.01429 -0.01101 2.04769 R17 2.05908 -0.00019 0.00283 -0.01271 -0.00988 2.04919 R18 2.05182 -0.00020 0.00248 -0.01121 -0.00873 2.04309 R19 2.05808 0.00009 0.00288 -0.01233 -0.00945 2.04863 R20 2.45762 -0.00536 0.00914 -0.04611 -0.03697 2.42065 R21 2.69915 -0.00083 0.01202 -0.05391 -0.04188 2.65726 R22 1.83368 0.00117 0.00552 -0.02235 -0.01683 1.81685 A1 1.89714 -0.00022 -0.00084 0.00258 0.00173 1.89887 A2 1.89211 -0.00030 -0.00115 0.00365 0.00250 1.89461 A3 1.94970 0.00019 0.00117 -0.00426 -0.00309 1.94661 A4 1.89171 -0.00028 -0.00117 0.00390 0.00273 1.89444 A5 1.91304 0.00020 0.00115 -0.00414 -0.00298 1.91006 A6 1.91904 0.00038 0.00072 -0.00136 -0.00064 1.91840 A7 1.93880 -0.00101 0.00105 -0.01460 -0.01354 1.92526 A8 1.94865 0.00029 -0.00110 -0.00241 -0.00357 1.94507 A9 1.77576 -0.00132 -0.00136 -0.00548 -0.00673 1.76904 A10 1.95445 -0.00009 0.00135 -0.00326 -0.00208 1.95237 A11 1.94493 0.00215 0.00015 0.01936 0.01946 1.96439 A12 1.89334 -0.00004 -0.00040 0.00725 0.00677 1.90011 A13 1.82632 -0.00118 -0.00169 -0.01461 -0.01635 1.80997 A14 2.01030 -0.00160 0.00333 -0.00992 -0.00699 2.00332 A15 1.96456 0.00419 0.00150 0.02456 0.02600 1.99057 A16 1.90513 0.00040 -0.00184 -0.00752 -0.00953 1.89561 A17 1.75857 -0.00163 -0.00308 -0.00755 -0.01039 1.74818 A18 1.97375 -0.00043 0.00036 0.01121 0.01140 1.98515 A19 1.88765 -0.00015 -0.00012 0.00004 -0.00008 1.88757 A20 1.90947 0.00031 0.00089 0.00023 0.00112 1.91059 A21 1.95781 0.00057 0.00202 -0.00608 -0.00405 1.95376 A22 1.86829 -0.00010 -0.00119 0.00217 0.00098 1.86928 A23 1.91588 -0.00024 -0.00093 0.00182 0.00088 1.91676 A24 1.92227 -0.00042 -0.00081 0.00216 0.00136 1.92363 A25 1.93395 0.00003 0.00099 -0.00426 -0.00328 1.93067 A26 1.94009 -0.00008 0.00095 -0.00460 -0.00365 1.93643 A27 1.92462 0.00057 0.00006 0.00251 0.00257 1.92719 A28 1.88777 -0.00004 -0.00043 0.00128 0.00083 1.88860 A29 1.89162 -0.00028 -0.00073 0.00212 0.00139 1.89301 A30 1.88420 -0.00022 -0.00094 0.00327 0.00234 1.88654 A31 1.90455 -0.00011 0.00116 -0.00605 -0.00490 1.89965 A32 1.94473 0.00038 0.00165 -0.00528 -0.00364 1.94109 A33 1.91880 0.00035 0.00057 -0.00057 0.00000 1.91879 A34 1.88528 -0.00023 -0.00100 0.00268 0.00167 1.88694 A35 1.89894 -0.00018 -0.00116 0.00387 0.00270 1.90165 A36 1.91071 -0.00023 -0.00131 0.00558 0.00427 1.91498 A37 1.99231 0.00883 0.00377 0.00933 0.01310 2.00541 A38 1.92646 0.01623 0.00426 0.02876 0.03302 1.95947 A39 1.76506 0.00604 0.00255 0.01620 0.01875 1.78381 D1 1.07260 0.00064 -0.00090 0.01005 0.00915 1.08175 D2 -3.01533 -0.00003 0.00085 -0.00728 -0.00641 -3.02174 D3 -0.99910 -0.00067 -0.00079 -0.00287 -0.00369 -1.00280 D4 -1.03123 0.00066 -0.00139 0.01235 0.01097 -1.02026 D5 1.16403 -0.00001 0.00037 -0.00498 -0.00459 1.15944 D6 -3.10293 -0.00065 -0.00127 -0.00057 -0.00187 -3.10480 D7 -3.10905 0.00065 -0.00110 0.01094 0.00985 -3.09920 D8 -0.91379 -0.00002 0.00066 -0.00639 -0.00571 -0.91950 D9 1.10243 -0.00067 -0.00099 -0.00198 -0.00299 1.09944 D10 0.90083 -0.00097 0.00690 -0.15438 -0.14733 0.75350 D11 -1.19079 0.00026 0.00847 -0.12925 -0.12075 -1.31154 D12 2.79468 -0.00173 0.00306 -0.16063 -0.15758 2.63709 D13 -1.29119 -0.00050 0.00650 -0.13743 -0.13083 -1.42202 D14 2.90037 0.00073 0.00807 -0.11230 -0.10426 2.79612 D15 0.60265 -0.00127 0.00265 -0.14368 -0.14109 0.46157 D16 2.86764 -0.00192 0.00594 -0.15837 -0.15238 2.71526 D17 0.77601 -0.00069 0.00751 -0.13324 -0.12580 0.65021 D18 -1.52170 -0.00269 0.00210 -0.16462 -0.16263 -1.68434 D19 -1.14625 -0.00011 -0.00087 0.00428 0.00342 -1.14283 D20 3.05664 0.00001 -0.00141 0.00812 0.00671 3.06335 D21 0.93508 -0.00018 -0.00125 0.00498 0.00374 0.93882 D22 1.04036 -0.00129 0.00072 -0.01946 -0.01873 1.02163 D23 -1.03994 -0.00117 0.00018 -0.01563 -0.01544 -1.05537 D24 3.12169 -0.00136 0.00034 -0.01877 -0.01841 3.10328 D25 -3.08912 0.00134 0.00153 0.00802 0.00953 -3.07959 D26 1.11377 0.00147 0.00099 0.01185 0.01282 1.12659 D27 -1.00779 0.00127 0.00115 0.00872 0.00985 -0.99794 D28 -2.99587 -0.00011 0.00002 0.00962 0.00963 -2.98623 D29 1.21999 0.00083 -0.00052 0.02098 0.02055 1.24054 D30 -0.93943 -0.00045 -0.00204 0.00720 0.00506 -0.93436 D31 0.93335 -0.00214 -0.00360 -0.01707 -0.02061 0.91274 D32 -1.09590 -0.00210 -0.00259 -0.01980 -0.02233 -1.11823 D33 3.04874 -0.00217 -0.00357 -0.01860 -0.02211 3.02664 D34 -1.11431 0.00010 -0.00224 0.01316 0.01089 -1.10342 D35 3.13962 0.00013 -0.00123 0.01043 0.00917 -3.13440 D36 1.00108 0.00006 -0.00221 0.01163 0.00939 1.01048 D37 -3.05648 0.00206 0.00238 0.02074 0.02309 -3.03339 D38 1.19745 0.00210 0.00339 0.01801 0.02136 1.21881 D39 -0.94109 0.00203 0.00240 0.01921 0.02159 -0.91950 D40 1.50638 0.00074 0.00542 0.00479 0.01047 1.51684 D41 -2.84038 0.00007 0.00244 -0.00689 -0.00445 -2.84484 D42 -0.80942 -0.00057 -0.00129 -0.01522 -0.01676 -0.82618 D43 1.08334 0.00012 0.00064 -0.00006 0.00059 1.08393 D44 -1.01640 0.00021 -0.00011 0.00425 0.00414 -1.01226 D45 -3.10547 0.00017 0.00041 0.00148 0.00189 -3.10358 D46 -3.10077 0.00015 0.00117 -0.00274 -0.00156 -3.10233 D47 1.08268 0.00023 0.00041 0.00157 0.00198 1.08466 D48 -1.00639 0.00019 0.00094 -0.00120 -0.00027 -1.00665 D49 -1.04793 -0.00037 -0.00132 0.00230 0.00098 -1.04695 D50 3.13552 -0.00028 -0.00208 0.00661 0.00453 3.14005 D51 1.04645 -0.00033 -0.00156 0.00384 0.00228 1.04873 D52 -1.14597 -0.00547 -0.04744 -0.21475 -0.26219 -1.40816 Item Value Threshold Converged? Maximum Force 0.016229 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.730505 0.001800 NO RMS Displacement 0.125306 0.001200 NO Predicted change in Energy=-2.590194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.959121 2.460761 -0.716132 2 6 0 -1.477158 1.922762 0.068129 3 1 0 -1.284970 2.414572 1.014761 4 1 0 -2.541472 1.962926 -0.131236 5 6 0 -1.022570 0.484933 0.147414 6 6 0 0.476144 0.416692 0.490335 7 1 0 0.596051 1.165054 1.275131 8 6 0 1.403682 0.762517 -0.651650 9 1 0 1.097622 1.721602 -1.057226 10 1 0 1.290439 0.031172 -1.442997 11 6 0 2.847112 0.831194 -0.206256 12 1 0 3.177933 -0.130857 0.164584 13 1 0 2.974485 1.562434 0.586346 14 1 0 3.484975 1.117666 -1.034046 15 6 0 -1.857023 -0.303227 1.121568 16 1 0 -1.691134 0.086161 2.119942 17 1 0 -1.579970 -1.348274 1.118027 18 1 0 -2.907732 -0.202503 0.874362 19 8 0 -1.311893 0.013288 -1.218612 20 8 0 -1.184962 -1.249596 -1.391390 21 8 0 0.852711 -0.747261 1.196243 22 8 0 1.158058 -1.816838 0.335976 23 1 0 0.285754 -2.155537 0.115226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082993 0.000000 3 H 1.761903 1.083939 0.000000 4 H 1.758915 1.083570 1.759571 0.000000 5 C 2.157228 1.510062 2.131818 2.137562 0.000000 6 C 2.773764 2.502378 2.714419 3.447202 1.538959 7 H 2.839463 2.515785 2.273176 3.529663 2.086683 8 C 2.910502 3.188023 3.568621 4.156447 2.569485 9 H 2.211988 2.817159 3.232658 3.762805 2.734176 10 H 3.389948 3.677119 4.284144 4.487308 2.843468 11 C 4.171675 4.468347 4.590432 5.506659 3.901207 12 H 4.960580 5.088863 5.207640 6.097790 4.245435 13 H 4.239893 4.496167 4.364932 5.576837 4.162946 14 H 4.653489 5.146429 5.350883 6.152040 4.702569 15 C 3.438459 2.491798 2.779403 2.678327 1.505485 16 H 3.770661 2.762032 2.609194 3.051741 2.120582 17 H 4.272978 3.436936 3.775804 3.667314 2.147891 18 H 3.663295 2.685759 3.082555 2.415461 2.134211 19 O 2.523303 2.308486 3.279457 2.548596 1.473833 20 O 3.778059 3.504201 4.384710 3.707884 2.324409 21 O 4.151063 3.718865 3.820969 4.541784 2.476898 22 O 4.887457 4.582654 4.932947 5.309560 3.176294 23 H 4.852945 4.443264 4.915509 5.001569 2.947004 6 7 8 9 10 6 C 0.000000 7 H 1.091021 0.000000 8 C 1.511308 2.127625 0.000000 9 H 2.117539 2.449737 1.085360 0.000000 10 H 2.132949 3.025901 1.083475 1.744577 0.000000 11 C 2.505701 2.715372 1.512145 2.139554 2.143081 12 H 2.775894 3.094966 2.147632 3.041729 2.484594 13 H 2.750209 2.507845 2.154049 2.499856 3.049427 14 H 3.445020 3.698706 2.145726 2.462667 2.482680 15 C 2.521985 2.863041 3.861646 4.192493 4.073736 16 H 2.731660 2.666258 4.209165 4.532794 4.646217 17 H 2.781493 3.328147 4.060711 4.617939 4.086680 18 H 3.461430 3.782502 4.674213 4.845211 4.800978 19 O 2.506055 3.344484 2.873523 2.958063 2.612048 20 O 3.012753 4.014085 3.361085 3.761631 2.787587 21 O 1.412408 1.931074 2.449022 3.351625 2.786243 22 O 2.340404 3.176404 2.772871 3.803317 2.568543 23 H 2.606399 3.531004 3.217593 4.131099 2.866906 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.085889 1.756846 0.000000 14 H 1.083593 1.757782 1.756157 0.000000 15 C 5.017859 5.127993 5.206787 5.933174 0.000000 16 H 5.153829 5.251508 5.128285 6.148476 1.084387 17 H 5.109095 5.002879 5.431203 6.030418 1.081154 18 H 5.945964 6.127335 6.148043 6.800850 1.084087 19 O 4.357884 4.700271 4.902118 4.925815 2.423591 20 O 4.689547 4.765238 5.396291 5.247851 2.768074 21 O 2.904506 2.617428 3.195089 3.921856 2.746890 22 O 3.187318 2.636628 3.844682 3.987834 3.463941 23 H 3.947717 3.530789 4.612433 4.719078 3.005872 16 17 18 19 20 16 H 0.000000 17 H 1.753225 0.000000 18 H 1.764910 1.770626 0.000000 19 O 3.360816 2.717646 2.640797 0.000000 20 O 3.790767 2.542231 3.032816 1.280953 0.000000 21 O 2.831778 2.507044 3.813306 3.330987 3.331711 22 O 3.862879 2.885819 4.407560 3.444817 2.965687 23 H 3.598914 2.266761 3.819553 3.005895 2.292079 21 22 23 21 O 0.000000 22 O 1.406162 0.000000 23 H 1.863673 0.961437 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -1.057703 2.445581 -0.466154 2 6 0 -1.535367 1.821696 0.279149 3 1 0 -1.330390 2.231821 1.261344 4 1 0 -2.605868 1.844176 0.112877 5 6 0 -1.034500 0.398599 0.214256 6 6 0 0.475135 0.349677 0.509225 7 1 0 0.595176 1.027407 1.355747 8 6 0 1.357219 0.828397 -0.620733 9 1 0 1.009811 1.809531 -0.928453 10 1 0 1.243116 0.168420 -1.472396 11 6 0 2.810443 0.904617 -0.209742 12 1 0 3.181650 -0.075493 0.062466 13 1 0 2.938704 1.564848 0.642782 14 1 0 3.414286 1.286101 -1.024614 15 6 0 -1.814932 -0.502064 1.134157 16 1 0 -1.631534 -0.199451 2.159186 17 1 0 -1.506011 -1.532642 1.027533 18 1 0 -2.875129 -0.414515 0.925442 19 8 0 -1.349608 0.043315 -1.180973 20 8 0 -1.188983 -1.193759 -1.471986 21 8 0 0.908229 -0.860234 1.095262 22 8 0 1.220713 -1.836625 0.132815 23 1 0 0.353095 -2.182881 -0.094575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6931819 1.0932836 0.9547261 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 627.1944491789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 627.1776582107 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998843 -0.045342 -0.009687 -0.012800 Ang= -5.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.179563459 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.001587485 0.002213919 -0.002426900 2 6 -0.000681171 0.002516318 0.001730187 3 1 -0.000233528 0.002474837 0.002574144 4 1 -0.003235794 0.000952442 -0.001006094 5 6 -0.002806883 -0.000787229 -0.002149760 6 6 -0.000087565 0.002484139 0.000204742 7 1 0.001370258 0.001553949 0.002034283 8 6 0.000877397 -0.000982331 -0.000857529 9 1 -0.001506758 0.002724064 -0.001960851 10 1 -0.000282817 -0.002019436 -0.002815820 11 6 0.001266625 0.000170778 -0.000425347 12 1 0.001951296 -0.002693607 0.001230802 13 1 0.001111610 0.002367412 0.002760074 14 1 0.002822441 0.000917289 -0.002548990 15 6 -0.000758193 -0.000223112 0.001218030 16 1 0.000077041 0.000187396 0.003372298 17 1 -0.001115038 -0.003306446 0.001012030 18 1 -0.003360163 -0.000556294 -0.000403106 19 8 -0.000315466 0.012405446 -0.001108430 20 8 0.003307354 -0.016767504 -0.000419444 21 8 0.001142759 0.002901899 0.009440166 22 8 0.002509321 -0.003941185 -0.004870195 23 1 -0.003640211 -0.002592745 -0.004584290 ------------------------------------------------------------------- Cartesian Forces: Max 0.016767504 RMS 0.003446629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016914059 RMS 0.003299864 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.92D-03 DEPred=-2.59D-03 R=-7.40D-01 Trust test=-7.40D-01 RLast= 5.09D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71688. Iteration 1 RMS(Cart)= 0.08900239 RMS(Int)= 0.00427302 Iteration 2 RMS(Cart)= 0.00530219 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00005413 RMS(Int)= 0.00001460 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04656 0.00362 0.00657 0.00000 0.00657 2.05313 R2 2.04835 0.00333 0.00723 0.00000 0.00723 2.05558 R3 2.04765 0.00340 0.00689 0.00000 0.00689 2.05455 R4 2.85360 0.00849 0.01206 0.00000 0.01206 2.86566 R5 2.90821 0.00676 0.00836 0.00000 0.00836 2.91657 R6 2.84495 0.00826 0.01241 0.00000 0.01241 2.85736 R7 2.78514 0.00223 0.01614 0.00000 0.01614 2.80128 R8 2.06173 0.00268 0.00602 0.00000 0.00602 2.06775 R9 2.85596 0.00743 0.01193 0.00000 0.01193 2.86788 R10 2.66906 0.00299 0.01208 0.00000 0.01208 2.68115 R11 2.05103 0.00357 0.00714 0.00000 0.00714 2.05818 R12 2.04747 0.00345 0.00673 0.00000 0.00673 2.05420 R13 2.85754 0.00716 0.01255 0.00000 0.01255 2.87009 R14 2.04624 0.00341 0.00673 0.00000 0.00673 2.05297 R15 2.05203 0.00374 0.00753 0.00000 0.00753 2.05956 R16 2.04769 0.00385 0.00789 0.00000 0.00789 2.05559 R17 2.04919 0.00318 0.00708 0.00000 0.00708 2.05628 R18 2.04309 0.00291 0.00626 0.00000 0.00626 2.04935 R19 2.04863 0.00330 0.00678 0.00000 0.00678 2.05540 R20 2.42065 0.01691 0.02650 0.00000 0.02650 2.44715 R21 2.65726 0.01051 0.03003 0.00000 0.03003 2.68729 R22 1.81685 0.00527 0.01206 0.00000 0.01206 1.82891 A1 1.89887 -0.00083 -0.00124 0.00000 -0.00124 1.89763 A2 1.89461 -0.00073 -0.00180 0.00000 -0.00180 1.89282 A3 1.94661 0.00015 0.00222 0.00000 0.00222 1.94883 A4 1.89444 -0.00105 -0.00195 0.00000 -0.00195 1.89248 A5 1.91006 0.00160 0.00214 0.00000 0.00214 1.91220 A6 1.91840 0.00078 0.00046 0.00000 0.00046 1.91886 A7 1.92526 0.00084 0.00971 0.00000 0.00971 1.93497 A8 1.94507 -0.00240 0.00256 0.00000 0.00258 1.94765 A9 1.76904 0.00329 0.00482 0.00000 0.00480 1.77384 A10 1.95237 0.00253 0.00149 0.00000 0.00153 1.95390 A11 1.96439 -0.00425 -0.01395 0.00000 -0.01394 1.95045 A12 1.90011 -0.00014 -0.00486 0.00000 -0.00484 1.89527 A13 1.80997 0.00110 0.01172 0.00000 0.01173 1.82170 A14 2.00332 0.00236 0.00501 0.00000 0.00509 2.00841 A15 1.99057 -0.00342 -0.01864 0.00000 -0.01862 1.97194 A16 1.89561 -0.00120 0.00683 0.00000 0.00686 1.90247 A17 1.74818 0.00203 0.00745 0.00000 0.00740 1.75558 A18 1.98515 -0.00063 -0.00817 0.00000 -0.00813 1.97702 A19 1.88757 -0.00089 0.00006 0.00000 0.00006 1.88763 A20 1.91059 -0.00060 -0.00080 0.00000 -0.00080 1.90978 A21 1.95376 0.00254 0.00291 0.00000 0.00291 1.95666 A22 1.86928 0.00007 -0.00070 0.00000 -0.00070 1.86857 A23 1.91676 -0.00053 -0.00063 0.00000 -0.00063 1.91613 A24 1.92363 -0.00070 -0.00097 0.00000 -0.00097 1.92265 A25 1.93067 0.00107 0.00235 0.00000 0.00235 1.93302 A26 1.93643 0.00064 0.00262 0.00000 0.00262 1.93905 A27 1.92719 0.00058 -0.00184 0.00000 -0.00185 1.92535 A28 1.88860 -0.00082 -0.00060 0.00000 -0.00060 1.88801 A29 1.89301 -0.00090 -0.00100 0.00000 -0.00100 1.89201 A30 1.88654 -0.00067 -0.00168 0.00000 -0.00168 1.88486 A31 1.89965 0.00106 0.00351 0.00000 0.00351 1.90317 A32 1.94109 0.00256 0.00261 0.00000 0.00261 1.94370 A33 1.91879 0.00036 0.00000 0.00000 0.00000 1.91880 A34 1.88694 -0.00154 -0.00120 0.00000 -0.00119 1.88575 A35 1.90165 -0.00069 -0.00194 0.00000 -0.00194 1.89971 A36 1.91498 -0.00181 -0.00306 0.00000 -0.00306 1.91192 A37 2.00541 -0.00538 -0.00939 0.00000 -0.00939 1.99602 A38 1.95947 -0.01036 -0.02367 0.00000 -0.02367 1.93581 A39 1.78381 0.00534 -0.01344 0.00000 -0.01344 1.77037 D1 1.08175 -0.00170 -0.00656 0.00000 -0.00656 1.07519 D2 -3.02174 0.00046 0.00460 0.00000 0.00459 -3.01715 D3 -1.00280 0.00106 0.00265 0.00000 0.00265 -1.00014 D4 -1.02026 -0.00182 -0.00786 0.00000 -0.00787 -1.02812 D5 1.15944 0.00034 0.00329 0.00000 0.00329 1.16273 D6 -3.10480 0.00094 0.00134 0.00000 0.00135 -3.10346 D7 -3.09920 -0.00199 -0.00706 0.00000 -0.00706 -3.10626 D8 -0.91950 0.00017 0.00409 0.00000 0.00409 -0.91541 D9 1.09944 0.00077 0.00215 0.00000 0.00215 1.10159 D10 0.75350 -0.00013 0.10562 0.00000 0.10559 0.85909 D11 -1.31154 -0.00062 0.08657 0.00000 0.08656 -1.22499 D12 2.63709 0.00147 0.11297 0.00000 0.11297 2.75007 D13 -1.42202 0.00053 0.09379 0.00000 0.09377 -1.32825 D14 2.79612 0.00003 0.07474 0.00000 0.07474 2.87086 D15 0.46157 0.00213 0.10114 0.00000 0.10116 0.56272 D16 2.71526 0.00198 0.10924 0.00000 0.10923 2.82449 D17 0.65021 0.00148 0.09019 0.00000 0.09020 0.74041 D18 -1.68434 0.00357 0.11659 0.00000 0.11662 -1.56772 D19 -1.14283 0.00047 -0.00245 0.00000 -0.00246 -1.14529 D20 3.06335 0.00015 -0.00481 0.00000 -0.00481 3.05854 D21 0.93882 0.00049 -0.00268 0.00000 -0.00268 0.93614 D22 1.02163 0.00165 0.01343 0.00000 0.01342 1.03506 D23 -1.05537 0.00133 0.01107 0.00000 0.01107 -1.04431 D24 3.10328 0.00167 0.01320 0.00000 0.01320 3.11648 D25 -3.07959 -0.00214 -0.00683 0.00000 -0.00683 -3.08642 D26 1.12659 -0.00245 -0.00919 0.00000 -0.00919 1.11740 D27 -0.99794 -0.00212 -0.00706 0.00000 -0.00706 -1.00500 D28 -2.98623 -0.00009 -0.00691 0.00000 -0.00691 -2.99314 D29 1.24054 -0.00107 -0.01473 0.00000 -0.01475 1.22579 D30 -0.93436 -0.00125 -0.00363 0.00000 -0.00361 -0.93798 D31 0.91274 0.00120 0.01477 0.00000 0.01476 0.92751 D32 -1.11823 0.00194 0.01601 0.00000 0.01600 -1.10224 D33 3.02664 0.00154 0.01585 0.00000 0.01584 3.04247 D34 -1.10342 -0.00078 -0.00781 0.00000 -0.00780 -1.11122 D35 -3.13440 -0.00003 -0.00657 0.00000 -0.00657 -3.14096 D36 1.01048 -0.00044 -0.00673 0.00000 -0.00673 1.00375 D37 -3.03339 -0.00219 -0.01655 0.00000 -0.01655 -3.04994 D38 1.21881 -0.00144 -0.01532 0.00000 -0.01531 1.20350 D39 -0.91950 -0.00185 -0.01548 0.00000 -0.01547 -0.93497 D40 1.51684 -0.00071 -0.00750 0.00000 -0.00755 1.50929 D41 -2.84484 0.00044 0.00319 0.00000 0.00319 -2.84164 D42 -0.82618 -0.00006 0.01201 0.00000 0.01206 -0.81412 D43 1.08393 0.00016 -0.00042 0.00000 -0.00042 1.08350 D44 -1.01226 0.00007 -0.00296 0.00000 -0.00296 -1.01523 D45 -3.10358 0.00012 -0.00135 0.00000 -0.00135 -3.10493 D46 -3.10233 0.00034 0.00112 0.00000 0.00112 -3.10121 D47 1.08466 0.00025 -0.00142 0.00000 -0.00142 1.08324 D48 -1.00665 0.00029 0.00019 0.00000 0.00019 -1.00646 D49 -1.04695 -0.00032 -0.00070 0.00000 -0.00071 -1.04765 D50 3.14005 -0.00042 -0.00325 0.00000 -0.00325 3.13680 D51 1.04873 -0.00037 -0.00163 0.00000 -0.00163 1.04710 D52 -1.40816 0.00381 0.18796 0.00000 0.18796 -1.22020 Item Value Threshold Converged? Maximum Force 0.016914 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.532611 0.001800 NO RMS Displacement 0.089996 0.001200 NO Predicted change in Energy=-2.527953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.959948 2.404081 -0.802823 2 6 0 -1.480001 1.907024 0.011359 3 1 0 -1.289091 2.452981 0.932620 4 1 0 -2.547554 1.938679 -0.192044 5 6 0 -1.026145 0.468828 0.170128 6 6 0 0.477889 0.401330 0.509766 7 1 0 0.602708 1.111612 1.332693 8 6 0 1.410976 0.788289 -0.622833 9 1 0 1.108829 1.767430 -0.991908 10 1 0 1.291998 0.086978 -1.444816 11 6 0 2.862502 0.831994 -0.177999 12 1 0 3.192587 -0.147809 0.155558 13 1 0 3.000121 1.534931 0.643443 14 1 0 3.500279 1.147555 -1.000742 15 6 0 -1.868390 -0.271703 1.184298 16 1 0 -1.707155 0.166204 2.167294 17 1 0 -1.595336 -1.320024 1.234647 18 1 0 -2.921652 -0.181926 0.928150 19 8 0 -1.310925 -0.084741 -1.175195 20 8 0 -1.171206 -1.369025 -1.264952 21 8 0 0.847117 -0.808876 1.151696 22 8 0 1.143635 -1.820034 0.196780 23 1 0 0.265727 -2.004135 -0.166619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086469 0.000000 3 H 1.767056 1.087766 0.000000 4 H 1.763559 1.087218 1.764398 0.000000 5 C 2.167077 1.516443 2.141821 2.146233 0.000000 6 C 2.793077 2.519694 2.740492 3.465441 1.543382 7 H 2.944962 2.591578 2.353345 3.596250 2.101878 8 C 2.874798 3.164098 3.532845 4.144748 2.582712 9 H 2.172767 2.779941 3.150208 3.746764 2.755868 10 H 3.294296 3.621739 4.232280 4.443016 2.850902 11 C 4.180070 4.477597 4.593125 5.522105 3.921054 12 H 4.967312 5.106487 5.239597 6.117473 4.263585 13 H 4.304562 4.539766 4.395882 5.624744 4.191828 14 H 4.638065 5.138514 5.327296 6.152735 4.724418 15 C 3.454524 2.504692 2.796932 2.690979 1.512052 16 H 3.793153 2.780307 2.632213 3.068292 2.131672 17 H 4.292314 3.453052 3.797442 3.682569 2.158047 18 H 3.678584 2.698624 3.099679 2.427293 2.142667 19 O 2.540882 2.324570 3.298998 2.567112 1.482374 20 O 3.807167 3.529422 4.410323 3.739836 2.336279 21 O 4.172376 3.753925 3.905264 4.569298 2.470853 22 O 4.823631 4.561667 4.971747 5.282422 3.153973 23 H 4.619459 4.286771 4.846820 4.843653 2.810316 6 7 8 9 10 6 C 0.000000 7 H 1.094208 0.000000 8 C 1.517619 2.140542 0.000000 9 H 2.125873 2.467798 1.089140 0.000000 10 H 2.140556 3.039663 1.087037 1.750027 0.000000 11 C 2.518903 2.732590 1.518787 2.147756 2.150896 12 H 2.792239 3.111151 2.157848 3.053992 2.495708 13 H 2.768497 2.530188 2.164789 2.511058 3.061875 14 H 3.460249 3.720501 2.153386 2.470497 2.489685 15 C 2.532389 2.835826 3.891471 4.213996 4.126614 16 H 2.752654 2.631696 4.230194 4.524848 4.695587 17 H 2.790479 3.279308 4.114988 4.669306 4.182807 18 H 3.474495 3.775978 4.703034 4.871487 4.843359 19 O 2.505038 3.373834 2.911363 3.052760 2.622479 20 O 3.000549 4.006007 3.425490 3.887218 2.866997 21 O 1.418803 1.944420 2.453126 3.361678 2.782507 22 O 2.340007 3.190212 2.747105 3.779430 2.520624 23 H 2.507742 3.474101 3.052435 3.951787 2.657023 11 12 13 14 15 11 C 0.000000 12 H 1.086385 0.000000 13 H 1.089875 1.762581 0.000000 14 H 1.087770 1.763427 1.761693 0.000000 15 C 5.045329 5.165960 5.221001 5.967520 0.000000 16 H 5.179329 5.305955 5.133613 6.173886 1.088136 17 H 5.147725 5.046060 5.442289 6.086969 1.084468 18 H 5.975621 6.162952 6.172200 6.835886 1.087673 19 O 4.387744 4.696435 4.951353 4.969575 2.431651 20 O 4.721944 4.748885 5.429079 5.312792 2.772906 21 O 2.919302 2.632590 3.222915 3.936989 2.768320 22 O 3.182487 2.645041 3.860291 3.974219 3.527721 23 H 3.845387 3.480841 4.545119 4.592520 3.062801 16 17 18 19 20 16 H 0.000000 17 H 1.758183 0.000000 18 H 1.769654 1.774351 0.000000 19 O 3.375234 2.722894 2.651027 0.000000 20 O 3.797957 2.535800 3.046795 1.294976 0.000000 21 O 2.916595 2.496744 3.827096 3.255141 3.198059 22 O 3.994380 2.971386 4.443519 3.304304 2.774628 23 H 3.748304 2.427984 3.831233 2.680882 1.916892 21 22 23 21 O 0.000000 22 O 1.422051 0.000000 23 H 1.872062 0.967820 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.988628 2.404423 -0.735837 2 6 0 -1.499240 1.880316 0.067282 3 1 0 -1.307059 2.401914 1.002289 4 1 0 -2.568302 1.908440 -0.128573 5 6 0 -1.032242 0.442210 0.182879 6 6 0 0.474452 0.378212 0.511219 7 1 0 0.598529 1.066246 1.352947 8 6 0 1.396968 0.804739 -0.615816 9 1 0 1.084203 1.791178 -0.955433 10 1 0 1.278662 0.125697 -1.456384 11 6 0 2.850890 0.848501 -0.178883 12 1 0 3.191370 -0.137367 0.125042 13 1 0 2.987819 1.529344 0.661076 14 1 0 3.480699 1.192444 -0.996371 15 6 0 -1.861692 -0.333639 1.181064 16 1 0 -1.697875 0.077971 2.174936 17 1 0 -1.579473 -1.380564 1.200327 18 1 0 -2.917293 -0.245820 0.934027 19 8 0 -1.320939 -0.075943 -1.175651 20 8 0 -1.170950 -1.355960 -1.302228 21 8 0 0.857993 -0.846247 1.116690 22 8 0 1.156926 -1.827701 0.132000 23 1 0 0.278297 -2.009129 -0.231002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7026373 1.1086047 0.9457082 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 627.0421673972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 627.0254228869 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.010892 -0.002595 -0.003421 Ang= -1.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.034441 0.007119 0.009376 Ang= 4.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.182038720 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000367174 0.000686459 -0.000654693 2 6 -0.000354584 0.001273388 0.000993992 3 1 -0.000169672 0.000806226 0.000513717 4 1 -0.000903990 0.000480430 -0.000323466 5 6 -0.001820040 0.000768425 -0.002564941 6 6 0.000988403 -0.000578892 0.002826262 7 1 0.000161710 0.000877226 0.000072242 8 6 0.000570661 0.000444631 -0.000375831 9 1 -0.000321986 0.000689352 -0.000665701 10 1 0.000165390 -0.000106213 -0.000946936 11 6 0.000629831 0.000230134 -0.000576821 12 1 0.000623267 -0.000680859 0.000275425 13 1 0.000344440 0.000612001 0.000789662 14 1 0.001016121 0.000246640 -0.000528768 15 6 -0.000901092 -0.000357022 0.000582742 16 1 0.000014242 -0.000029813 0.000848781 17 1 -0.000439426 -0.000765259 0.000632718 18 1 -0.001054486 -0.000161474 0.000075871 19 8 -0.000117839 -0.000783467 0.000997078 20 8 0.000539069 -0.001032641 -0.001336087 21 8 0.002219266 0.000386973 -0.000033936 22 8 -0.000427650 0.000048161 0.001935620 23 1 -0.001128813 -0.003054408 -0.002536930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054408 RMS 0.000995676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005844798 RMS 0.001256600 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00321 0.00330 0.00354 0.00368 Eigenvalues --- 0.00406 0.01174 0.01336 0.03564 0.03826 Eigenvalues --- 0.04384 0.04799 0.04838 0.05513 0.05514 Eigenvalues --- 0.05578 0.05585 0.05737 0.05838 0.06318 Eigenvalues --- 0.07507 0.07817 0.08230 0.12119 0.14927 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16258 Eigenvalues --- 0.16882 0.18886 0.21319 0.21951 0.24921 Eigenvalues --- 0.26898 0.29055 0.29176 0.29529 0.29606 Eigenvalues --- 0.31364 0.33663 0.33960 0.34087 0.34154 Eigenvalues --- 0.34203 0.34227 0.34277 0.34342 0.34390 Eigenvalues --- 0.34429 0.34676 0.34749 0.35817 0.38650 Eigenvalues --- 0.47522 0.51701 0.58775 RFO step: Lambda=-7.81062937D-04 EMin= 2.91607478D-03 Quartic linear search produced a step of -0.00847. Iteration 1 RMS(Cart)= 0.03123898 RMS(Int)= 0.00100676 Iteration 2 RMS(Cart)= 0.00108323 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05313 0.00098 0.00002 0.00104 0.00106 2.05419 R2 2.05558 0.00081 0.00002 0.00046 0.00049 2.05607 R3 2.05455 0.00096 0.00002 0.00087 0.00089 2.05544 R4 2.86566 0.00334 0.00004 0.00688 0.00692 2.87258 R5 2.91657 0.00481 0.00003 0.01161 0.01163 2.92820 R6 2.85736 0.00340 0.00004 0.00677 0.00681 2.86417 R7 2.80128 0.00090 0.00005 -0.00212 -0.00206 2.79922 R8 2.06775 0.00064 0.00002 0.00034 0.00036 2.06812 R9 2.86788 0.00374 0.00004 0.00763 0.00767 2.87555 R10 2.68115 0.00212 0.00004 0.00068 0.00072 2.68186 R11 2.05818 0.00093 0.00002 0.00081 0.00083 2.05901 R12 2.05420 0.00077 0.00002 0.00053 0.00055 2.05475 R13 2.87009 0.00250 0.00004 0.00447 0.00451 2.87460 R14 2.05297 0.00089 0.00002 0.00076 0.00078 2.05375 R15 2.05956 0.00103 0.00003 0.00095 0.00098 2.06054 R16 2.05559 0.00107 0.00003 0.00093 0.00096 2.05655 R17 2.05628 0.00076 0.00002 0.00037 0.00039 2.05667 R18 2.04935 0.00066 0.00002 0.00029 0.00031 2.04966 R19 2.05540 0.00099 0.00002 0.00094 0.00096 2.05636 R20 2.44715 0.00118 0.00009 -0.00353 -0.00344 2.44371 R21 2.68729 0.00222 0.00010 -0.00185 -0.00175 2.68554 R22 1.82891 0.00256 0.00004 0.00109 0.00113 1.83004 A1 1.89763 -0.00039 0.00000 -0.00158 -0.00158 1.89605 A2 1.89282 -0.00040 -0.00001 -0.00210 -0.00211 1.89071 A3 1.94883 0.00014 0.00001 -0.00017 -0.00016 1.94867 A4 1.89248 -0.00050 -0.00001 -0.00169 -0.00170 1.89078 A5 1.91220 0.00062 0.00001 0.00316 0.00316 1.91536 A6 1.91886 0.00048 0.00000 0.00223 0.00223 1.92109 A7 1.93497 -0.00001 0.00003 -0.00094 -0.00090 1.93407 A8 1.94765 -0.00087 0.00001 -0.00371 -0.00370 1.94395 A9 1.77384 0.00073 0.00002 0.00608 0.00610 1.77994 A10 1.95390 0.00084 0.00000 0.00296 0.00296 1.95686 A11 1.95045 -0.00076 -0.00005 -0.00511 -0.00516 1.94529 A12 1.89527 0.00002 -0.00002 0.00078 0.00077 1.89605 A13 1.82170 -0.00007 0.00004 -0.00230 -0.00227 1.81942 A14 2.00841 0.00021 0.00002 -0.00036 -0.00036 2.00805 A15 1.97194 0.00005 -0.00006 0.00308 0.00301 1.97496 A16 1.90247 -0.00053 0.00002 -0.00719 -0.00718 1.89529 A17 1.75558 0.00015 0.00003 0.00336 0.00339 1.75897 A18 1.97702 0.00010 -0.00003 0.00264 0.00261 1.97963 A19 1.88763 -0.00038 0.00000 -0.00171 -0.00171 1.88592 A20 1.90978 0.00000 0.00000 0.00269 0.00268 1.91246 A21 1.95666 0.00119 0.00001 0.00515 0.00516 1.96182 A22 1.86857 -0.00003 0.00000 -0.00401 -0.00401 1.86456 A23 1.91613 -0.00034 0.00000 -0.00185 -0.00185 1.91428 A24 1.92265 -0.00049 0.00000 -0.00070 -0.00073 1.92193 A25 1.93302 0.00036 0.00001 0.00145 0.00146 1.93448 A26 1.93905 0.00013 0.00001 0.00012 0.00012 1.93918 A27 1.92535 0.00056 -0.00001 0.00324 0.00323 1.92858 A28 1.88801 -0.00028 0.00000 -0.00155 -0.00155 1.88645 A29 1.89201 -0.00047 0.00000 -0.00212 -0.00213 1.88989 A30 1.88486 -0.00035 -0.00001 -0.00135 -0.00135 1.88351 A31 1.90317 0.00022 0.00001 0.00040 0.00041 1.90358 A32 1.94370 0.00108 0.00001 0.00542 0.00542 1.94912 A33 1.91880 0.00031 0.00000 0.00142 0.00142 1.92022 A34 1.88575 -0.00066 0.00000 -0.00321 -0.00322 1.88254 A35 1.89971 -0.00031 -0.00001 -0.00145 -0.00145 1.89826 A36 1.91192 -0.00068 -0.00001 -0.00279 -0.00280 1.90911 A37 1.99602 0.00271 -0.00003 0.00724 0.00721 2.00323 A38 1.93581 0.00535 -0.00008 0.01611 0.01603 1.95183 A39 1.77037 0.00584 -0.00004 0.03119 0.03115 1.80152 D1 1.07519 -0.00034 -0.00002 -0.01408 -0.01410 1.06108 D2 -3.01715 0.00010 0.00002 -0.01369 -0.01367 -3.03082 D3 -1.00014 0.00015 0.00001 -0.01107 -0.01106 -1.01121 D4 -1.02812 -0.00036 -0.00003 -0.01411 -0.01413 -1.04226 D5 1.16273 0.00008 0.00001 -0.01372 -0.01371 1.14902 D6 -3.10346 0.00013 0.00000 -0.01110 -0.01110 -3.11455 D7 -3.10626 -0.00042 -0.00002 -0.01533 -0.01536 -3.12162 D8 -0.91541 0.00002 0.00001 -0.01494 -0.01493 -0.93034 D9 1.10159 0.00007 0.00001 -0.01232 -0.01232 1.08927 D10 0.85909 -0.00058 0.00035 0.00484 0.00520 0.86429 D11 -1.22499 0.00000 0.00029 0.01550 0.01579 -1.20919 D12 2.75007 -0.00042 0.00038 0.00879 0.00917 2.75923 D13 -1.32825 -0.00006 0.00031 0.00821 0.00852 -1.31973 D14 2.87086 0.00052 0.00025 0.01887 0.01912 2.88998 D15 0.56272 0.00010 0.00034 0.01216 0.01249 0.57522 D16 2.82449 -0.00014 0.00037 0.00876 0.00913 2.83361 D17 0.74041 0.00044 0.00030 0.01942 0.01972 0.76013 D18 -1.56772 0.00002 0.00039 0.01271 0.01310 -1.55463 D19 -1.14529 0.00014 -0.00001 -0.00383 -0.00383 -1.14912 D20 3.05854 0.00016 -0.00002 -0.00343 -0.00345 3.05509 D21 0.93614 0.00008 -0.00001 -0.00450 -0.00451 0.93163 D22 1.03506 0.00010 0.00004 -0.00565 -0.00561 1.02945 D23 -1.04431 0.00012 0.00004 -0.00526 -0.00522 -1.04953 D24 3.11648 0.00004 0.00004 -0.00632 -0.00628 3.11020 D25 -3.08642 -0.00029 -0.00002 -0.00960 -0.00962 -3.09604 D26 1.11740 -0.00028 -0.00003 -0.00921 -0.00924 1.10816 D27 -1.00500 -0.00035 -0.00002 -0.01027 -0.01030 -1.01529 D28 -2.99314 -0.00032 -0.00002 -0.10812 -0.10815 -3.10129 D29 1.22579 -0.00037 -0.00005 -0.10815 -0.10820 1.11759 D30 -0.93798 -0.00094 -0.00001 -0.10902 -0.10903 -1.04701 D31 0.92751 -0.00042 0.00005 -0.02429 -0.02423 0.90327 D32 -1.10224 -0.00018 0.00005 -0.02001 -0.01995 -1.12219 D33 3.04247 -0.00036 0.00005 -0.02450 -0.02445 3.01802 D34 -1.11122 -0.00010 -0.00003 -0.01613 -0.01617 -1.12739 D35 -3.14096 0.00014 -0.00002 -0.01186 -0.01188 3.13034 D36 1.00375 -0.00004 -0.00002 -0.01635 -0.01639 0.98736 D37 -3.04994 -0.00003 -0.00006 -0.01735 -0.01740 -3.06735 D38 1.20350 0.00022 -0.00005 -0.01308 -0.01312 1.19038 D39 -0.93497 0.00004 -0.00005 -0.01757 -0.01762 -0.95260 D40 1.50929 -0.00024 -0.00002 -0.02439 -0.02441 1.48488 D41 -2.84164 -0.00022 0.00001 -0.02414 -0.02413 -2.86578 D42 -0.81412 -0.00071 0.00004 -0.02951 -0.02947 -0.84359 D43 1.08350 0.00013 0.00000 0.00438 0.00438 1.08788 D44 -1.01523 0.00016 -0.00001 0.00529 0.00528 -1.00995 D45 -3.10493 0.00015 0.00000 0.00478 0.00478 -3.10016 D46 -3.10121 0.00020 0.00000 0.00433 0.00433 -3.09688 D47 1.08324 0.00023 0.00000 0.00524 0.00523 1.08848 D48 -1.00646 0.00022 0.00000 0.00473 0.00473 -1.00173 D49 -1.04765 -0.00034 0.00000 -0.00210 -0.00211 -1.04976 D50 3.13680 -0.00031 -0.00001 -0.00120 -0.00120 3.13560 D51 1.04710 -0.00032 -0.00001 -0.00171 -0.00171 1.04539 D52 -1.22020 -0.00095 0.00063 -0.04117 -0.04054 -1.26074 Item Value Threshold Converged? Maximum Force 0.005845 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.188898 0.001800 NO RMS Displacement 0.031117 0.001200 NO Predicted change in Energy=-4.090580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.944094 2.407438 -0.794188 2 6 0 -1.475364 1.911438 0.014125 3 1 0 -1.290110 2.456056 0.937635 4 1 0 -2.540888 1.953798 -0.200195 5 6 0 -1.032202 0.466037 0.172674 6 6 0 0.478760 0.386918 0.507046 7 1 0 0.609332 1.093781 1.332277 8 6 0 1.411434 0.787126 -0.626731 9 1 0 1.095086 1.762181 -0.996022 10 1 0 1.302833 0.087518 -1.451981 11 6 0 2.865579 0.853699 -0.185145 12 1 0 3.214334 -0.121200 0.145112 13 1 0 2.993930 1.556128 0.638914 14 1 0 3.498772 1.182397 -1.006955 15 6 0 -1.881730 -0.263477 1.194106 16 1 0 -1.709940 0.172915 2.176216 17 1 0 -1.626780 -1.316307 1.248669 18 1 0 -2.935777 -0.159580 0.944452 19 8 0 -1.320351 -0.092864 -1.168518 20 8 0 -1.071246 -1.355540 -1.294406 21 8 0 0.847690 -0.829363 1.138416 22 8 0 1.109505 -1.857447 0.192849 23 1 0 0.228192 -2.082011 -0.139852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087029 0.000000 3 H 1.766721 1.088025 0.000000 4 H 1.763057 1.087690 1.763906 0.000000 5 C 2.170627 1.520104 2.147523 2.151418 0.000000 6 C 2.792888 2.527001 2.756019 3.474706 1.549539 7 H 2.942903 2.598470 2.370530 3.607213 2.105558 8 C 2.863907 3.163602 3.539902 4.142935 2.591043 9 H 2.148336 2.765843 3.147960 3.726978 2.751580 10 H 3.295968 3.632428 4.247775 4.452433 2.869698 11 C 4.159165 4.472394 4.593249 5.517276 3.933321 12 H 4.956694 5.112929 5.249796 6.127596 4.287035 13 H 4.276277 4.526720 4.387722 5.612171 4.197072 14 H 4.613573 5.129926 5.323254 6.141940 4.736499 15 C 3.459228 2.507537 2.794932 2.700902 1.515655 16 H 3.795117 2.784264 2.631173 3.083723 2.135282 17 H 4.301814 3.459099 3.800106 3.691665 2.165188 18 H 3.685004 2.699525 3.090278 2.435677 2.147239 19 O 2.556013 2.332359 3.306628 2.572195 1.481282 20 O 3.798208 3.542416 4.422462 3.782706 2.339228 21 O 4.174006 3.764652 3.924854 4.584793 2.478853 22 O 4.835365 4.573618 4.991910 5.292017 3.160046 23 H 4.685890 4.344359 4.905127 4.894814 2.859863 6 7 8 9 10 6 C 0.000000 7 H 1.094400 0.000000 8 C 1.521676 2.138953 0.000000 9 H 2.128478 2.470565 1.089579 0.000000 10 H 2.146281 3.040658 1.087329 1.748015 0.000000 11 C 2.528619 2.729627 1.521174 2.148839 2.152692 12 H 2.805805 3.109916 2.161307 3.056227 2.499621 13 H 2.776782 2.526030 2.167376 2.514176 3.064061 14 H 3.470656 3.718699 2.158191 2.472646 2.493784 15 C 2.543025 2.840181 3.906935 4.214425 4.155287 16 H 2.760858 2.634245 4.239899 4.522945 4.716769 17 H 2.807896 3.288725 4.143948 4.682337 4.224555 18 H 3.485549 3.780095 4.718380 4.868928 4.875424 19 O 2.504897 3.374282 2.920713 3.050456 2.644614 20 O 2.946847 3.965221 3.346715 3.808176 2.782713 21 O 1.419182 1.947532 2.458981 3.366471 2.785315 22 O 2.352389 3.202845 2.785074 3.809898 2.554550 23 H 2.564542 3.521092 3.141507 4.032660 2.753796 11 12 13 14 15 11 C 0.000000 12 H 1.086796 0.000000 13 H 1.090392 1.762342 0.000000 14 H 1.088277 1.762818 1.761654 0.000000 15 C 5.068269 5.204853 5.233666 5.990410 0.000000 16 H 5.193734 5.334825 5.138382 6.187270 1.088342 17 H 5.190958 5.107103 5.474820 6.132100 1.084632 18 H 5.996537 6.201958 6.180488 6.856553 1.088181 19 O 4.402842 4.721207 4.959739 4.987619 2.434388 20 O 4.648633 4.686363 5.361081 5.235342 2.835874 21 O 2.942173 2.662545 3.247525 3.959549 2.788021 22 O 3.252228 2.728944 3.924605 4.048305 3.534224 23 H 3.946677 3.583717 4.635930 4.701587 3.088411 16 17 18 19 20 16 H 0.000000 17 H 1.756428 0.000000 18 H 1.769314 1.773143 0.000000 19 O 3.377819 2.726445 2.660581 0.000000 20 O 3.845689 2.603342 3.149489 1.293156 0.000000 21 O 2.936505 2.524336 3.847188 3.250350 3.142896 22 O 4.000673 2.982423 4.451063 3.297162 2.686915 23 H 3.768981 2.440331 3.857740 2.722654 1.883956 21 22 23 21 O 0.000000 22 O 1.421126 0.000000 23 H 1.893905 0.968418 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.983667 2.404058 -0.738005 2 6 0 -1.511284 1.878892 0.054116 3 1 0 -1.338554 2.401402 0.992703 4 1 0 -2.576297 1.911164 -0.164460 5 6 0 -1.047334 0.436501 0.176484 6 6 0 0.463044 0.370886 0.516374 7 1 0 0.579138 1.057374 1.360747 8 6 0 1.394984 0.814917 -0.601580 9 1 0 1.065856 1.794671 -0.946457 10 1 0 1.300749 0.136006 -1.445667 11 6 0 2.845869 0.891228 -0.150937 12 1 0 3.207582 -0.086851 0.155091 13 1 0 2.959815 1.573283 0.692136 14 1 0 3.477959 1.251038 -0.960471 15 6 0 -1.890689 -0.332459 1.173813 16 1 0 -1.730083 0.080115 2.168035 17 1 0 -1.620302 -1.382478 1.201697 18 1 0 -2.944979 -0.237568 0.921610 19 8 0 -1.320759 -0.090684 -1.180538 20 8 0 -1.052226 -1.345731 -1.338644 21 8 0 0.847112 -0.856184 1.117095 22 8 0 1.128723 -1.854728 0.145908 23 1 0 0.252445 -2.083377 -0.197152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6795009 1.1143929 0.9468524 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 626.3035218570 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 626.2868203018 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001243 0.007064 -0.003343 Ang= -0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181809319 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000103057 0.000379804 -0.000347410 2 6 -0.000120748 -0.000111470 0.000042725 3 1 -0.000020435 0.000209584 0.000568140 4 1 -0.000691536 0.000143586 -0.000191243 5 6 0.000284252 0.000219894 -0.001521339 6 6 0.000010918 -0.001116192 0.000082052 7 1 0.000172872 -0.000024816 0.000540799 8 6 0.000106061 -0.000002472 -0.000251071 9 1 -0.000056730 0.000486038 -0.000408081 10 1 0.000024167 -0.000626712 -0.000452335 11 6 -0.000315966 -0.000128861 0.000001710 12 1 0.000268065 -0.000767714 0.000315628 13 1 0.000216270 0.000427279 0.000579465 14 1 0.000415061 0.000166722 -0.000522684 15 6 -0.000105061 0.000149561 -0.000391069 16 1 0.000059325 0.000010163 0.000719046 17 1 0.000269527 -0.001022941 0.000016576 18 1 -0.000648044 0.000006014 -0.000095499 19 8 -0.000043405 0.002739347 0.000389342 20 8 -0.003355123 -0.002422814 -0.001211915 21 8 -0.000540130 -0.000280628 0.000438819 22 8 0.004857550 -0.000526485 0.002110557 23 1 -0.000889948 0.002093113 -0.000412211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857550 RMS 0.001014120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005100710 RMS 0.001469649 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.29D-04 DEPred=-4.09D-04 R=-5.61D-01 Trust test=-5.61D-01 RLast= 2.19D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61840. Iteration 1 RMS(Cart)= 0.01913129 RMS(Int)= 0.00038525 Iteration 2 RMS(Cart)= 0.00041917 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 0.00048 -0.00066 0.00000 -0.00066 2.05353 R2 2.05607 0.00058 -0.00030 0.00000 -0.00030 2.05577 R3 2.05544 0.00072 -0.00055 0.00000 -0.00055 2.05489 R4 2.87258 0.00080 -0.00428 0.00000 -0.00428 2.86830 R5 2.92820 0.00461 -0.00719 0.00000 -0.00719 2.92101 R6 2.86417 0.00082 -0.00421 0.00000 -0.00421 2.85996 R7 2.79922 0.00129 0.00128 0.00000 0.00128 2.80049 R8 2.06812 0.00041 -0.00022 0.00000 -0.00022 2.06789 R9 2.87555 0.00083 -0.00474 0.00000 -0.00474 2.87081 R10 2.68186 0.00074 -0.00044 0.00000 -0.00044 2.68142 R11 2.05901 0.00059 -0.00051 0.00000 -0.00051 2.05849 R12 2.05475 0.00074 -0.00034 0.00000 -0.00034 2.05441 R13 2.87460 0.00065 -0.00279 0.00000 -0.00279 2.87181 R14 2.05375 0.00087 -0.00048 0.00000 -0.00048 2.05327 R15 2.06054 0.00074 -0.00060 0.00000 -0.00060 2.05994 R16 2.05655 0.00069 -0.00059 0.00000 -0.00059 2.05595 R17 2.05667 0.00066 -0.00024 0.00000 -0.00024 2.05643 R18 2.04966 0.00106 -0.00019 0.00000 -0.00019 2.04947 R19 2.05636 0.00065 -0.00059 0.00000 -0.00059 2.05577 R20 2.44371 0.00184 0.00213 0.00000 0.00213 2.44584 R21 2.68554 -0.00153 0.00108 0.00000 0.00108 2.68662 R22 1.83004 0.00047 -0.00070 0.00000 -0.00070 1.82935 A1 1.89605 -0.00002 0.00098 0.00000 0.00098 1.89703 A2 1.89071 -0.00020 0.00130 0.00000 0.00130 1.89201 A3 1.94867 0.00031 0.00010 0.00000 0.00010 1.94877 A4 1.89078 -0.00006 0.00105 0.00000 0.00105 1.89183 A5 1.91536 -0.00015 -0.00196 0.00000 -0.00196 1.91341 A6 1.92109 0.00011 -0.00138 0.00000 -0.00138 1.91971 A7 1.93407 -0.00177 0.00056 0.00000 0.00056 1.93462 A8 1.94395 0.00134 0.00229 0.00000 0.00229 1.94624 A9 1.77994 -0.00139 -0.00377 0.00000 -0.00377 1.77616 A10 1.95686 -0.00051 -0.00183 0.00000 -0.00183 1.95503 A11 1.94529 0.00392 0.00319 0.00000 0.00319 1.94848 A12 1.89605 -0.00158 -0.00048 0.00000 -0.00048 1.89557 A13 1.81942 -0.00208 0.00141 0.00000 0.00141 1.82083 A14 2.00805 0.00026 0.00022 0.00000 0.00022 2.00828 A15 1.97496 0.00416 -0.00186 0.00000 -0.00186 1.97309 A16 1.89529 0.00135 0.00444 0.00000 0.00444 1.89973 A17 1.75897 -0.00105 -0.00210 0.00000 -0.00210 1.75687 A18 1.97963 -0.00290 -0.00161 0.00000 -0.00161 1.97802 A19 1.88592 0.00038 0.00105 0.00000 0.00105 1.88697 A20 1.91246 0.00008 -0.00166 0.00000 -0.00165 1.91081 A21 1.96182 -0.00057 -0.00319 0.00000 -0.00319 1.95863 A22 1.86456 -0.00008 0.00248 0.00000 0.00248 1.86704 A23 1.91428 0.00019 0.00114 0.00000 0.00114 1.91543 A24 1.92193 0.00003 0.00045 0.00000 0.00045 1.92238 A25 1.93448 -0.00004 -0.00090 0.00000 -0.00090 1.93358 A26 1.93918 0.00020 -0.00008 0.00000 -0.00008 1.93910 A27 1.92858 0.00000 -0.00200 0.00000 -0.00200 1.92658 A28 1.88645 -0.00010 0.00096 0.00000 0.00096 1.88741 A29 1.88989 0.00000 0.00132 0.00000 0.00132 1.89120 A30 1.88351 -0.00006 0.00084 0.00000 0.00084 1.88435 A31 1.90358 0.00036 -0.00025 0.00000 -0.00025 1.90332 A32 1.94912 -0.00017 -0.00335 0.00000 -0.00335 1.94577 A33 1.92022 0.00009 -0.00088 0.00000 -0.00088 1.91934 A34 1.88254 -0.00015 0.00199 0.00000 0.00199 1.88453 A35 1.89826 -0.00012 0.00090 0.00000 0.00090 1.89916 A36 1.90911 -0.00002 0.00173 0.00000 0.00173 1.91085 A37 2.00323 0.00510 -0.00446 0.00000 -0.00446 1.99877 A38 1.95183 0.00141 -0.00991 0.00000 -0.00991 1.94192 A39 1.80152 -0.00284 -0.01926 0.00000 -0.01926 1.78226 D1 1.06108 0.00131 0.00872 0.00000 0.00872 1.06981 D2 -3.03082 0.00031 0.00846 0.00000 0.00845 -3.02236 D3 -1.01121 -0.00168 0.00684 0.00000 0.00684 -1.00437 D4 -1.04226 0.00124 0.00874 0.00000 0.00874 -1.03352 D5 1.14902 0.00025 0.00848 0.00000 0.00848 1.15750 D6 -3.11455 -0.00175 0.00686 0.00000 0.00686 -3.10769 D7 -3.12162 0.00133 0.00950 0.00000 0.00950 -3.11212 D8 -0.93034 0.00034 0.00923 0.00000 0.00923 -0.92111 D9 1.08927 -0.00165 0.00762 0.00000 0.00762 1.09689 D10 0.86429 0.00007 -0.00321 0.00000 -0.00321 0.86107 D11 -1.20919 -0.00034 -0.00976 0.00000 -0.00976 -1.21896 D12 2.75923 -0.00055 -0.00567 0.00000 -0.00567 2.75357 D13 -1.31973 0.00004 -0.00527 0.00000 -0.00527 -1.32500 D14 2.88998 -0.00038 -0.01182 0.00000 -0.01182 2.87815 D15 0.57522 -0.00058 -0.00773 0.00000 -0.00773 0.56749 D16 2.83361 -0.00040 -0.00564 0.00000 -0.00564 2.82797 D17 0.76013 -0.00081 -0.01220 0.00000 -0.01220 0.74794 D18 -1.55463 -0.00102 -0.00810 0.00000 -0.00810 -1.56272 D19 -1.14912 -0.00014 0.00237 0.00000 0.00237 -1.14675 D20 3.05509 -0.00009 0.00213 0.00000 0.00213 3.05722 D21 0.93163 -0.00001 0.00279 0.00000 0.00279 0.93442 D22 1.02945 -0.00183 0.00347 0.00000 0.00347 1.03292 D23 -1.04953 -0.00178 0.00323 0.00000 0.00323 -1.04630 D24 3.11020 -0.00170 0.00388 0.00000 0.00388 3.11408 D25 -3.09604 0.00170 0.00595 0.00000 0.00595 -3.09009 D26 1.10816 0.00174 0.00571 0.00000 0.00571 1.11388 D27 -1.01529 0.00182 0.00637 0.00000 0.00637 -1.00892 D28 -3.10129 0.00202 0.06688 0.00000 0.06688 -3.03441 D29 1.11759 0.00309 0.06691 0.00000 0.06691 1.18450 D30 -1.04701 0.00220 0.06742 0.00000 0.06742 -0.97958 D31 0.90327 -0.00163 0.01498 0.00000 0.01498 0.91826 D32 -1.12219 -0.00179 0.01234 0.00000 0.01234 -1.10985 D33 3.01802 -0.00150 0.01512 0.00000 0.01512 3.03314 D34 -1.12739 -0.00011 0.01000 0.00000 0.01000 -1.11739 D35 3.13034 -0.00027 0.00735 0.00000 0.00735 3.13769 D36 0.98736 0.00003 0.01013 0.00000 0.01014 0.99750 D37 -3.06735 0.00188 0.01076 0.00000 0.01076 -3.05658 D38 1.19038 0.00173 0.00811 0.00000 0.00811 1.19849 D39 -0.95260 0.00202 0.01090 0.00000 0.01090 -0.94170 D40 1.48488 0.00410 0.01510 0.00000 0.01509 1.49998 D41 -2.86578 0.00268 0.01492 0.00000 0.01492 -2.85085 D42 -0.84359 0.00244 0.01822 0.00000 0.01823 -0.82536 D43 1.08788 -0.00018 -0.00271 0.00000 -0.00271 1.08517 D44 -1.00995 -0.00016 -0.00327 0.00000 -0.00327 -1.01321 D45 -3.10016 -0.00021 -0.00295 0.00000 -0.00295 -3.10311 D46 -3.09688 0.00006 -0.00268 0.00000 -0.00268 -3.09956 D47 1.08848 0.00008 -0.00324 0.00000 -0.00324 1.08524 D48 -1.00173 0.00003 -0.00292 0.00000 -0.00292 -1.00466 D49 -1.04976 0.00009 0.00130 0.00000 0.00130 -1.04846 D50 3.13560 0.00011 0.00075 0.00000 0.00074 3.13634 D51 1.04539 0.00006 0.00106 0.00000 0.00106 1.04644 D52 -1.26074 0.00294 0.02507 0.00000 0.02507 -1.23567 Item Value Threshold Converged? Maximum Force 0.005101 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.115918 0.001800 NO RMS Displacement 0.019201 0.001200 NO Predicted change in Energy=-1.380457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.953867 2.405506 -0.799466 2 6 0 -1.478223 1.908816 0.012463 3 1 0 -1.289468 2.454212 0.934615 4 1 0 -2.545025 1.944586 -0.195120 5 6 0 -1.028472 0.467845 0.171101 6 6 0 0.478214 0.395883 0.508750 7 1 0 0.605240 1.104835 1.332583 8 6 0 1.411146 0.787912 -0.624308 9 1 0 1.103576 1.765532 -0.993430 10 1 0 1.296111 0.087255 -1.447556 11 6 0 2.863725 0.840305 -0.180740 12 1 0 3.200941 -0.137682 0.151525 13 1 0 2.997824 1.543039 0.641719 14 1 0 3.499769 1.160904 -1.003132 15 6 0 -1.873541 -0.268512 1.188006 16 1 0 -1.708275 0.168797 2.170685 17 1 0 -1.607416 -1.318602 1.239918 18 1 0 -2.927127 -0.173320 0.934330 19 8 0 -1.314524 -0.087708 -1.172674 20 8 0 -1.132587 -1.364986 -1.275748 21 8 0 0.847315 -0.816675 1.146621 22 8 0 1.130540 -1.834357 0.195132 23 1 0 0.251083 -2.033943 -0.156774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086683 0.000000 3 H 1.766929 1.087865 0.000000 4 H 1.763368 1.087398 1.764212 0.000000 5 C 2.168432 1.517840 2.143997 2.148212 0.000000 6 C 2.793004 2.522482 2.746412 3.468989 1.545732 7 H 2.944180 2.594210 2.359897 3.600448 2.103286 8 C 2.870641 3.163915 3.535549 4.144078 2.585895 9 H 2.163391 2.774534 3.149333 3.739204 2.754224 10 H 3.294952 3.625834 4.238212 4.446639 2.858074 11 C 4.172132 4.475663 4.593225 5.520345 3.925775 12 H 4.963328 5.109019 5.243560 6.121448 4.272585 13 H 4.293800 4.534837 4.392822 5.620027 4.193874 14 H 4.628756 5.135290 5.325814 6.148704 4.729071 15 C 3.456331 2.505780 2.796172 2.694760 1.513427 16 H 3.793916 2.781818 2.631803 3.074184 2.133050 17 H 4.295951 3.455367 3.798477 3.686033 2.160773 18 H 3.681053 2.698972 3.096103 2.430470 2.144412 19 O 2.546660 2.327543 3.301917 2.569039 1.481957 20 O 3.804655 3.535072 4.415494 3.757127 2.337410 21 O 4.173004 3.758024 3.912734 4.575238 2.473906 22 O 4.828087 4.566219 4.979467 5.286065 3.156271 23 H 4.644746 4.308653 4.869082 4.862960 2.829082 6 7 8 9 10 6 C 0.000000 7 H 1.094281 0.000000 8 C 1.519167 2.139941 0.000000 9 H 2.126867 2.468845 1.089308 0.000000 10 H 2.142741 3.040057 1.087148 1.749260 0.000000 11 C 2.522612 2.731461 1.519698 2.148169 2.151585 12 H 2.797418 3.110693 2.159168 3.054846 2.497206 13 H 2.771657 2.528591 2.165776 2.512247 3.062711 14 H 3.464223 3.719812 2.155220 2.471316 2.491253 15 C 2.536447 2.837489 3.897394 4.214170 4.137567 16 H 2.755781 2.632667 4.233920 4.524124 4.703686 17 H 2.797126 3.282908 4.126070 4.674313 4.198741 18 H 3.478715 3.777553 4.708920 4.870521 4.855618 19 O 2.504987 3.374014 2.914909 3.051858 2.630892 20 O 2.979895 3.990420 3.395574 3.857496 2.834978 21 O 1.418947 1.945606 2.455360 3.363522 2.783571 22 O 2.344750 3.195088 2.761615 3.791122 2.533463 23 H 2.529538 3.492211 3.086616 3.982806 2.694009 11 12 13 14 15 11 C 0.000000 12 H 1.086542 0.000000 13 H 1.090072 1.762490 0.000000 14 H 1.087963 1.763195 1.761678 0.000000 15 C 5.054170 5.180906 5.225930 5.976352 0.000000 16 H 5.184912 5.317080 5.135528 6.179087 1.088215 17 H 5.164325 5.069465 5.454820 6.104307 1.084531 18 H 5.983710 6.177967 6.175480 6.843895 1.087867 19 O 4.393507 4.705893 4.954564 4.976464 2.432694 20 O 4.693917 4.724706 5.403108 5.283291 2.796668 21 O 2.928033 2.644013 3.232315 3.945601 2.775834 22 O 3.209209 2.677157 3.884970 4.002583 3.530181 23 H 3.884298 3.520300 4.580062 4.634364 3.072329 16 17 18 19 20 16 H 0.000000 17 H 1.757514 0.000000 18 H 1.769524 1.773892 0.000000 19 O 3.376224 2.724241 2.654672 0.000000 20 O 3.815994 2.560506 3.086242 1.294281 0.000000 21 O 2.924193 2.507258 3.834760 3.253318 3.176245 22 O 3.996787 2.975565 4.446360 3.301517 2.739624 23 H 3.756090 2.432382 3.841021 2.696481 1.901092 21 22 23 21 O 0.000000 22 O 1.421698 0.000000 23 H 1.880445 0.968048 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.986636 2.404291 -0.737355 2 6 0 -1.503802 1.880021 0.061745 3 1 0 -1.319013 2.402204 0.998029 4 1 0 -2.571374 1.909734 -0.142808 5 6 0 -1.038039 0.440284 0.180322 6 6 0 0.470065 0.375677 0.513092 7 1 0 0.591134 1.063342 1.355654 8 6 0 1.396229 0.808526 -0.610621 9 1 0 1.077234 1.792384 -0.952462 10 1 0 1.287062 0.129269 -1.452395 11 6 0 2.849103 0.864752 -0.168490 12 1 0 3.197668 -0.118148 0.136442 13 1 0 2.977309 1.546316 0.672516 14 1 0 3.479844 1.214514 -0.983044 15 6 0 -1.872845 -0.332629 1.178402 16 1 0 -1.710237 0.079613 2.172297 17 1 0 -1.595185 -1.380764 1.201259 18 1 0 -2.927949 -0.242122 0.929365 19 8 0 -1.320915 -0.081667 -1.177524 20 8 0 -1.125296 -1.353606 -1.315616 21 8 0 0.853726 -0.849644 1.117083 22 8 0 1.145971 -1.837947 0.137759 23 1 0 0.267985 -2.037518 -0.217809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6935316 1.1110064 0.9461732 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 626.7604219601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 626.7436918855 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000296 0.002697 -0.001274 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000947 -0.004365 0.002072 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.182188451 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000273246 0.000569292 -0.000536949 2 6 -0.000263398 0.000730569 0.000616905 3 1 -0.000109700 0.000573373 0.000531964 4 1 -0.000822552 0.000353718 -0.000272470 5 6 -0.000982112 0.000572821 -0.002175432 6 6 0.000633872 -0.000827790 0.001776952 7 1 0.000163064 0.000536042 0.000252495 8 6 0.000383618 0.000270205 -0.000321664 9 1 -0.000229976 0.000616624 -0.000566267 10 1 0.000114576 -0.000315089 -0.000752299 11 6 0.000256350 0.000089165 -0.000361154 12 1 0.000479031 -0.000730009 0.000294411 13 1 0.000294714 0.000539601 0.000710518 14 1 0.000786174 0.000216979 -0.000526194 15 6 -0.000611792 -0.000167993 0.000182752 16 1 0.000032531 -0.000019267 0.000796624 17 1 -0.000152596 -0.000865909 0.000398932 18 1 -0.000902057 -0.000092262 0.000010719 19 8 -0.000048859 0.000490721 0.000804905 20 8 -0.000934119 -0.001551990 -0.001217282 21 8 0.001143671 0.000144457 0.000095559 22 8 0.001618430 -0.000107146 0.001995317 23 1 -0.001122115 -0.001026115 -0.001738340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175432 RMS 0.000763443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004621413 RMS 0.000974973 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00319 0.00330 0.00349 0.00403 Eigenvalues --- 0.00599 0.01142 0.02636 0.03599 0.03823 Eigenvalues --- 0.04314 0.04822 0.04893 0.05506 0.05511 Eigenvalues --- 0.05569 0.05576 0.05726 0.05833 0.06217 Eigenvalues --- 0.07642 0.08236 0.08669 0.12115 0.12779 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16064 0.16756 Eigenvalues --- 0.16868 0.21057 0.21662 0.22134 0.25437 Eigenvalues --- 0.28205 0.28656 0.29188 0.29244 0.29569 Eigenvalues --- 0.31658 0.33666 0.33958 0.34086 0.34149 Eigenvalues --- 0.34213 0.34237 0.34278 0.34340 0.34402 Eigenvalues --- 0.34435 0.34649 0.35159 0.37909 0.38647 Eigenvalues --- 0.47654 0.51863 0.59679 RFO step: Lambda=-6.96309624D-04 EMin= 2.80561964D-03 Quartic linear search produced a step of 0.00158. Iteration 1 RMS(Cart)= 0.03343587 RMS(Int)= 0.00179363 Iteration 2 RMS(Cart)= 0.00194385 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00001678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05353 0.00079 0.00000 0.00134 0.00134 2.05487 R2 2.05577 0.00072 0.00000 0.00034 0.00034 2.05611 R3 2.05489 0.00087 0.00000 0.00116 0.00116 2.05604 R4 2.86830 0.00235 0.00000 0.01071 0.01072 2.87902 R5 2.92101 0.00462 0.00001 0.02135 0.02136 2.94237 R6 2.85996 0.00240 0.00000 0.01048 0.01048 2.87045 R7 2.80049 0.00096 0.00000 -0.00584 -0.00584 2.79465 R8 2.06789 0.00056 0.00000 0.00018 0.00018 2.06807 R9 2.87081 0.00259 0.00000 0.01165 0.01166 2.88247 R10 2.68142 0.00143 0.00000 -0.00147 -0.00147 2.67995 R11 2.05849 0.00081 0.00000 0.00097 0.00097 2.05946 R12 2.05441 0.00076 0.00000 0.00070 0.00070 2.05511 R13 2.87181 0.00177 0.00000 0.00649 0.00649 2.87830 R14 2.05327 0.00090 0.00000 0.00117 0.00117 2.05444 R15 2.05994 0.00092 0.00000 0.00125 0.00125 2.06119 R16 2.05595 0.00092 0.00000 0.00112 0.00112 2.05707 R17 2.05643 0.00072 0.00000 0.00025 0.00025 2.05668 R18 2.04947 0.00082 0.00000 0.00059 0.00059 2.05006 R19 2.05577 0.00086 0.00000 0.00123 0.00123 2.05700 R20 2.44584 0.00150 0.00000 -0.00813 -0.00813 2.43771 R21 2.68662 0.00074 0.00000 -0.00865 -0.00865 2.67797 R22 1.82935 0.00186 0.00000 0.00048 0.00048 1.82983 A1 1.89703 -0.00025 0.00000 -0.00237 -0.00237 1.89465 A2 1.89201 -0.00032 0.00000 -0.00352 -0.00352 1.88850 A3 1.94877 0.00020 0.00000 -0.00011 -0.00011 1.94865 A4 1.89183 -0.00033 0.00000 -0.00286 -0.00287 1.88896 A5 1.91341 0.00031 0.00000 0.00480 0.00480 1.91821 A6 1.91971 0.00035 0.00000 0.00380 0.00380 1.92351 A7 1.93462 -0.00066 0.00000 -0.00514 -0.00514 1.92948 A8 1.94624 -0.00004 0.00000 -0.00775 -0.00775 1.93849 A9 1.77616 -0.00002 0.00000 0.00887 0.00888 1.78505 A10 1.95503 0.00035 0.00000 0.00451 0.00448 1.95951 A11 1.94848 0.00095 0.00000 0.00112 0.00113 1.94961 A12 1.89557 -0.00061 0.00000 -0.00139 -0.00138 1.89419 A13 1.82083 -0.00080 0.00000 -0.00885 -0.00888 1.81195 A14 2.00828 0.00029 0.00000 0.00138 0.00129 2.00957 A15 1.97309 0.00150 0.00000 0.01100 0.01096 1.98406 A16 1.89973 0.00017 0.00000 -0.01128 -0.01132 1.88841 A17 1.75687 -0.00024 0.00000 0.00235 0.00240 1.75927 A18 1.97802 -0.00104 0.00000 0.00271 0.00264 1.98066 A19 1.88697 -0.00008 0.00000 -0.00142 -0.00142 1.88555 A20 1.91081 0.00004 0.00000 0.00343 0.00343 1.91423 A21 1.95863 0.00049 0.00000 0.00734 0.00733 1.96596 A22 1.86704 -0.00005 0.00000 -0.00622 -0.00623 1.86081 A23 1.91543 -0.00012 0.00000 -0.00174 -0.00175 1.91368 A24 1.92238 -0.00030 0.00000 -0.00202 -0.00205 1.92033 A25 1.93358 0.00019 0.00000 0.00199 0.00198 1.93556 A26 1.93910 0.00016 0.00000 0.00033 0.00033 1.93943 A27 1.92658 0.00035 0.00000 0.00563 0.00563 1.93221 A28 1.88741 -0.00020 0.00000 -0.00278 -0.00278 1.88463 A29 1.89120 -0.00028 0.00000 -0.00353 -0.00354 1.88766 A30 1.88435 -0.00024 0.00000 -0.00200 -0.00201 1.88234 A31 1.90332 0.00028 0.00000 0.00109 0.00108 1.90441 A32 1.94577 0.00059 0.00000 0.00849 0.00848 1.95425 A33 1.91934 0.00023 0.00000 0.00246 0.00245 1.92179 A34 1.88453 -0.00046 0.00000 -0.00574 -0.00574 1.87878 A35 1.89916 -0.00024 0.00000 -0.00206 -0.00206 1.89710 A36 1.91085 -0.00042 0.00000 -0.00459 -0.00461 1.90624 A37 1.99877 0.00335 0.00000 0.01462 0.01463 2.01340 A38 1.94192 0.00338 0.00001 0.02381 0.02382 1.96574 A39 1.78226 0.00240 0.00002 0.04743 0.04745 1.82971 D1 1.06981 0.00026 -0.00001 -0.02050 -0.02053 1.04928 D2 -3.02236 0.00019 -0.00001 -0.02428 -0.02427 -3.04663 D3 -1.00437 -0.00054 -0.00001 -0.02438 -0.02439 -1.02876 D4 -1.03352 0.00022 -0.00001 -0.02067 -0.02070 -1.05421 D5 1.15750 0.00016 -0.00001 -0.02445 -0.02444 1.13306 D6 -3.10769 -0.00057 -0.00001 -0.02455 -0.02456 -3.13225 D7 -3.11212 0.00022 -0.00001 -0.02244 -0.02247 -3.13460 D8 -0.92111 0.00015 -0.00001 -0.02622 -0.02622 -0.94732 D9 1.09689 -0.00057 -0.00001 -0.02632 -0.02634 1.07055 D10 0.86107 -0.00032 0.00000 -0.02175 -0.02173 0.83934 D11 -1.21896 -0.00014 0.00001 -0.00257 -0.00255 -1.22151 D12 2.75357 -0.00041 0.00001 -0.01923 -0.01925 2.73431 D13 -1.32500 -0.00002 0.00001 -0.01103 -0.01099 -1.33599 D14 2.87815 0.00015 0.00001 0.00815 0.00818 2.88633 D15 0.56749 -0.00011 0.00001 -0.00851 -0.00852 0.55898 D16 2.82797 -0.00018 0.00001 -0.01329 -0.01327 2.81470 D17 0.74794 0.00000 0.00001 0.00589 0.00591 0.75384 D18 -1.56272 -0.00027 0.00001 -0.01077 -0.01079 -1.57352 D19 -1.14675 0.00004 0.00000 -0.00765 -0.00764 -1.15439 D20 3.05722 0.00007 0.00000 -0.00646 -0.00646 3.05076 D21 0.93442 0.00005 0.00000 -0.00802 -0.00802 0.92640 D22 1.03292 -0.00059 0.00000 -0.01694 -0.01695 1.01597 D23 -1.04630 -0.00056 0.00000 -0.01576 -0.01576 -1.06207 D24 3.11408 -0.00058 0.00000 -0.01732 -0.01733 3.09675 D25 -3.09009 0.00042 -0.00001 -0.01346 -0.01346 -3.10356 D26 1.11388 0.00045 -0.00001 -0.01227 -0.01228 1.10160 D27 -1.00892 0.00043 -0.00001 -0.01383 -0.01385 -1.02277 D28 -3.03441 0.00058 -0.00007 -0.01259 -0.01265 -3.04706 D29 1.18450 0.00093 -0.00007 -0.01210 -0.01218 1.17232 D30 -0.97958 0.00028 -0.00007 -0.01760 -0.01766 -0.99724 D31 0.91826 -0.00082 -0.00001 -0.03955 -0.03956 0.87870 D32 -1.10985 -0.00073 -0.00001 -0.03321 -0.03320 -1.14305 D33 3.03314 -0.00071 -0.00001 -0.03807 -0.03808 2.99506 D34 -1.11739 -0.00010 -0.00001 -0.02137 -0.02139 -1.13878 D35 3.13769 -0.00001 -0.00001 -0.01503 -0.01504 3.12265 D36 0.99750 0.00001 -0.00001 -0.01989 -0.01992 0.97758 D37 -3.05658 0.00064 -0.00001 -0.01895 -0.01897 -3.07555 D38 1.19849 0.00073 -0.00001 -0.01261 -0.01261 1.18588 D39 -0.94170 0.00075 -0.00001 -0.01747 -0.01749 -0.95919 D40 1.49998 0.00138 -0.00001 0.02659 0.02660 1.52657 D41 -2.85085 0.00088 -0.00001 0.02167 0.02166 -2.82919 D42 -0.82536 0.00051 -0.00002 0.01097 0.01092 -0.81444 D43 1.08517 0.00000 0.00000 0.00446 0.00446 1.08964 D44 -1.01321 0.00003 0.00000 0.00642 0.00642 -1.00679 D45 -3.10311 0.00000 0.00000 0.00501 0.00502 -3.09809 D46 -3.09956 0.00014 0.00000 0.00627 0.00627 -3.09329 D47 1.08524 0.00017 0.00000 0.00823 0.00823 1.09347 D48 -1.00466 0.00014 0.00000 0.00682 0.00682 -0.99783 D49 -1.04846 -0.00017 0.00000 -0.00357 -0.00357 -1.05202 D50 3.13634 -0.00014 0.00000 -0.00161 -0.00161 3.13474 D51 1.04644 -0.00017 0.00000 -0.00302 -0.00301 1.04343 D52 -1.23567 0.00067 -0.00002 0.12665 0.12662 -1.10905 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.154631 0.001800 NO RMS Displacement 0.034197 0.001200 NO Predicted change in Energy=-3.612149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.929440 2.418431 -0.772274 2 6 0 -1.473663 1.916353 0.024066 3 1 0 -1.296835 2.451218 0.954921 4 1 0 -2.536213 1.971179 -0.203424 5 6 0 -1.041163 0.462906 0.170762 6 6 0 0.476729 0.375535 0.506515 7 1 0 0.606550 1.096732 1.319335 8 6 0 1.415454 0.765458 -0.630765 9 1 0 1.090238 1.729578 -1.021166 10 1 0 1.319739 0.051664 -1.445645 11 6 0 2.869237 0.857195 -0.185756 12 1 0 3.229765 -0.107438 0.162706 13 1 0 2.986809 1.574425 0.627547 14 1 0 3.504220 1.179349 -1.009142 15 6 0 -1.899570 -0.261669 1.193216 16 1 0 -1.717151 0.164561 2.177875 17 1 0 -1.664332 -1.319480 1.244042 18 1 0 -2.953665 -0.140267 0.950291 19 8 0 -1.337795 -0.090104 -1.168356 20 8 0 -1.162150 -1.362060 -1.292137 21 8 0 0.847593 -0.828422 1.157784 22 8 0 1.159693 -1.867621 0.246252 23 1 0 0.332911 -2.037882 -0.228146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087390 0.000000 3 H 1.766142 1.088044 0.000000 4 H 1.762199 1.088012 1.763026 0.000000 5 C 2.173907 1.523510 2.152593 2.156403 0.000000 6 C 2.790347 2.531977 2.766777 3.482515 1.557036 7 H 2.912213 2.583948 2.364382 3.600057 2.106161 8 C 2.872433 3.178107 3.565487 4.153560 2.601721 9 H 2.148387 2.775065 3.181792 3.725348 2.751003 10 H 3.333740 3.666089 4.285678 4.482858 2.890631 11 C 4.148663 4.475111 4.604151 5.519072 3.946365 12 H 4.955117 5.122225 5.259698 6.140130 4.308849 13 H 4.243683 4.514079 4.384694 5.599258 4.203413 14 H 4.609639 5.137121 5.340910 6.145161 4.750365 15 C 3.462259 2.508404 2.789234 2.709526 1.518975 16 H 3.795233 2.786926 2.626990 3.099244 2.138802 17 H 4.310171 3.463425 3.799580 3.699158 2.171905 18 H 3.689397 2.697774 3.075858 2.442033 2.151546 19 O 2.572232 2.337991 3.311842 2.572195 1.478867 20 O 3.823155 3.546466 4.428148 3.766142 2.342052 21 O 4.174329 3.769262 3.923743 4.597912 2.491814 22 O 4.875665 4.615452 5.018875 5.347739 3.206372 23 H 4.663510 4.354686 4.920135 4.930015 2.881171 6 7 8 9 10 6 C 0.000000 7 H 1.094374 0.000000 8 C 1.525336 2.137045 0.000000 9 H 2.131580 2.472326 1.089819 0.000000 10 H 2.150927 3.040711 1.087516 1.745923 0.000000 11 C 2.536795 2.728081 1.523132 2.150301 2.153402 12 H 2.816145 3.109513 2.164086 3.058391 2.502060 13 H 2.784328 2.524360 2.169546 2.517797 3.065296 14 H 3.479803 3.718215 2.162733 2.475925 2.496830 15 C 2.554288 2.853384 3.920623 4.219894 4.174412 16 H 2.766056 2.646813 4.250030 4.534818 4.729201 17 H 2.828633 3.316724 4.164967 4.692076 4.244894 18 H 3.497227 3.787017 4.733844 4.871973 4.902992 19 O 2.512869 3.373080 2.932809 3.037804 2.675719 20 O 2.990035 3.999218 3.407020 3.834697 2.860411 21 O 1.418169 1.946900 2.462077 3.368985 2.788425 22 O 2.359222 3.200761 2.787056 3.814579 2.563549 23 H 2.526854 3.506477 3.031949 3.923796 2.611960 11 12 13 14 15 11 C 0.000000 12 H 1.087163 0.000000 13 H 1.090735 1.761751 0.000000 14 H 1.088554 1.761923 1.761406 0.000000 15 C 5.088707 5.234101 5.250516 6.010645 0.000000 16 H 5.205905 5.348538 5.149608 6.200773 1.088348 17 H 5.228335 5.156599 5.512519 6.167245 1.084843 18 H 6.015956 6.233472 6.191410 6.876412 1.088517 19 O 4.422894 4.757586 4.969720 5.008190 2.433526 20 O 4.732995 4.793700 5.433413 5.321076 2.816315 21 O 2.955241 2.680437 3.260532 3.972956 2.805239 22 O 3.245581 2.718533 3.915536 4.044360 3.582585 23 H 3.849184 3.503019 4.563348 4.584509 3.187345 16 17 18 19 20 16 H 0.000000 17 H 1.754199 0.000000 18 H 1.768856 1.771783 0.000000 19 O 3.377281 2.727207 2.664999 0.000000 20 O 3.831394 2.585769 3.119421 1.289978 0.000000 21 O 2.933345 2.560927 3.868614 3.275967 3.213401 22 O 4.017109 3.044858 4.516541 3.376111 2.830757 23 H 3.852589 2.583102 3.973819 2.732963 1.955509 21 22 23 21 O 0.000000 22 O 1.417121 0.000000 23 H 1.910103 0.968303 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.973368 2.423545 -0.687923 2 6 0 -1.505750 1.883414 0.091337 3 1 0 -1.333384 2.386183 1.040733 4 1 0 -2.570074 1.929243 -0.129764 5 6 0 -1.049079 0.432799 0.182177 6 6 0 0.471542 0.357888 0.508459 7 1 0 0.593350 1.050448 1.347017 8 6 0 1.398637 0.805069 -0.617229 9 1 0 1.056060 1.777561 -0.970223 10 1 0 1.310801 0.120541 -1.457704 11 6 0 2.852751 0.904013 -0.174855 12 1 0 3.230453 -0.066857 0.136071 13 1 0 2.962378 1.592390 0.664086 14 1 0 3.478674 1.266858 -0.988190 15 6 0 -1.890964 -0.343182 1.180359 16 1 0 -1.711001 0.049137 2.179460 17 1 0 -1.638378 -1.398158 1.190886 18 1 0 -2.947984 -0.230120 0.946276 19 8 0 -1.342796 -0.074909 -1.175398 20 8 0 -1.147117 -1.338348 -1.347083 21 8 0 0.864836 -0.863179 1.113040 22 8 0 1.189593 -1.862582 0.162271 23 1 0 0.363530 -2.028629 -0.314865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6728020 1.0936944 0.9324729 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.5999083217 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.5832125000 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003789 -0.001142 -0.002057 Ang= -0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.181762844 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000129815 0.000315140 -0.000291368 2 6 0.000534507 -0.001148360 -0.001077961 3 1 0.000204319 -0.000264423 0.000649796 4 1 -0.000466531 -0.000352964 -0.000111949 5 6 0.001501459 -0.000918175 0.001583297 6 6 0.000152031 0.001174563 -0.000956291 7 1 0.000139171 -0.000263176 0.000737211 8 6 -0.000365426 -0.000237608 0.000015575 9 1 -0.000123687 0.000292053 -0.000215133 10 1 -0.000098657 -0.000753262 -0.000521273 11 6 -0.000850457 -0.000464024 0.000716761 12 1 -0.000070793 -0.000693153 0.000251011 13 1 0.000001922 0.000381846 0.000353748 14 1 -0.000124174 0.000184343 -0.000645530 15 6 0.001057162 0.000144778 -0.000195416 16 1 0.000114369 0.000406687 0.000580159 17 1 0.000919924 -0.000838803 -0.000704112 18 1 -0.000340934 0.000288164 -0.000373554 19 8 -0.002141252 0.006701312 -0.001424712 20 8 0.002821977 -0.005242948 0.001188490 21 8 -0.003934828 0.000552340 0.001514057 22 8 0.005760920 -0.001112591 -0.003426884 23 1 -0.004820835 0.001848261 0.002354077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701312 RMS 0.001724692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008719303 RMS 0.001592195 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 DE= 4.26D-04 DEPred=-3.61D-04 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.93D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69486. Iteration 1 RMS(Cart)= 0.02409523 RMS(Int)= 0.00088236 Iteration 2 RMS(Cart)= 0.00089116 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 0.00042 -0.00093 0.00000 -0.00093 2.05394 R2 2.05611 0.00046 -0.00023 0.00000 -0.00023 2.05587 R3 2.05604 0.00046 -0.00081 0.00000 -0.00081 2.05524 R4 2.87902 -0.00142 -0.00745 0.00000 -0.00745 2.87157 R5 2.94237 -0.00424 -0.01484 0.00000 -0.01484 2.92753 R6 2.87045 -0.00145 -0.00729 0.00000 -0.00729 2.86316 R7 2.79465 -0.00047 0.00406 0.00000 0.00406 2.79871 R8 2.06807 0.00039 -0.00012 0.00000 -0.00012 2.06795 R9 2.88247 -0.00130 -0.00810 0.00000 -0.00810 2.87437 R10 2.67995 -0.00167 0.00102 0.00000 0.00102 2.68097 R11 2.05946 0.00037 -0.00067 0.00000 -0.00067 2.05879 R12 2.05511 0.00089 -0.00048 0.00000 -0.00048 2.05462 R13 2.87830 -0.00084 -0.00451 0.00000 -0.00451 2.87379 R14 2.05444 0.00067 -0.00082 0.00000 -0.00082 2.05363 R15 2.06119 0.00051 -0.00087 0.00000 -0.00087 2.06032 R16 2.05707 0.00047 -0.00078 0.00000 -0.00078 2.05629 R17 2.05668 0.00070 -0.00018 0.00000 -0.00018 2.05650 R18 2.05006 0.00099 -0.00041 0.00000 -0.00041 2.04965 R19 2.05700 0.00045 -0.00085 0.00000 -0.00085 2.05615 R20 2.43771 0.00544 0.00565 0.00000 0.00565 2.44336 R21 2.67797 0.00036 0.00601 0.00000 0.00601 2.68398 R22 1.82983 0.00264 -0.00034 0.00000 -0.00034 1.82949 A1 1.89465 0.00024 0.00165 0.00000 0.00165 1.89630 A2 1.88850 0.00010 0.00244 0.00000 0.00244 1.89094 A3 1.94865 0.00048 0.00008 0.00000 0.00008 1.94873 A4 1.88896 0.00048 0.00199 0.00000 0.00200 1.89096 A5 1.91821 -0.00079 -0.00333 0.00000 -0.00333 1.91487 A6 1.92351 -0.00048 -0.00264 0.00000 -0.00264 1.92087 A7 1.92948 0.00170 0.00357 0.00000 0.00357 1.93306 A8 1.93849 0.00039 0.00538 0.00000 0.00538 1.94387 A9 1.78505 -0.00030 -0.00617 0.00000 -0.00617 1.77887 A10 1.95951 -0.00148 -0.00311 0.00000 -0.00310 1.95641 A11 1.94961 -0.00105 -0.00078 0.00000 -0.00078 1.94882 A12 1.89419 0.00085 0.00096 0.00000 0.00096 1.89514 A13 1.81195 0.00148 0.00617 0.00000 0.00618 1.81813 A14 2.00957 -0.00001 -0.00090 0.00000 -0.00088 2.00869 A15 1.98406 -0.00266 -0.00762 0.00000 -0.00761 1.97645 A16 1.88841 -0.00004 0.00786 0.00000 0.00787 1.89628 A17 1.75927 0.00015 -0.00166 0.00000 -0.00167 1.75759 A18 1.98066 0.00131 -0.00183 0.00000 -0.00182 1.97884 A19 1.88555 0.00058 0.00099 0.00000 0.00099 1.88654 A20 1.91423 0.00033 -0.00238 0.00000 -0.00238 1.91185 A21 1.96596 -0.00160 -0.00509 0.00000 -0.00509 1.96087 A22 1.86081 -0.00022 0.00433 0.00000 0.00433 1.86514 A23 1.91368 0.00057 0.00121 0.00000 0.00121 1.91489 A24 1.92033 0.00041 0.00143 0.00000 0.00143 1.92176 A25 1.93556 -0.00029 -0.00138 0.00000 -0.00138 1.93418 A26 1.93943 0.00010 -0.00023 0.00000 -0.00023 1.93920 A27 1.93221 -0.00064 -0.00391 0.00000 -0.00391 1.92830 A28 1.88463 0.00016 0.00193 0.00000 0.00193 1.88656 A29 1.88766 0.00045 0.00246 0.00000 0.00246 1.89012 A30 1.88234 0.00027 0.00139 0.00000 0.00140 1.88374 A31 1.90441 0.00019 -0.00075 0.00000 -0.00075 1.90366 A32 1.95425 -0.00142 -0.00589 0.00000 -0.00589 1.94836 A33 1.92179 -0.00026 -0.00170 0.00000 -0.00170 1.92009 A34 1.87878 0.00061 0.00399 0.00000 0.00399 1.88277 A35 1.89710 0.00018 0.00143 0.00000 0.00143 1.89853 A36 1.90624 0.00076 0.00320 0.00000 0.00320 1.90945 A37 2.01340 -0.00543 -0.01016 0.00000 -0.01016 2.00324 A38 1.96574 -0.00615 -0.01655 0.00000 -0.01655 1.94919 A39 1.82971 -0.00872 -0.03297 0.00000 -0.03297 1.79674 D1 1.04928 -0.00011 0.01426 0.00000 0.01427 1.06355 D2 -3.04663 -0.00049 0.01686 0.00000 0.01686 -3.02977 D3 -1.02876 0.00050 0.01695 0.00000 0.01695 -1.01181 D4 -1.05421 -0.00019 0.01438 0.00000 0.01438 -1.03983 D5 1.13306 -0.00057 0.01698 0.00000 0.01697 1.15004 D6 -3.13225 0.00042 0.01706 0.00000 0.01706 -3.11518 D7 -3.13460 0.00001 0.01562 0.00000 0.01562 -3.11898 D8 -0.94732 -0.00037 0.01822 0.00000 0.01821 -0.92911 D9 1.07055 0.00062 0.01830 0.00000 0.01830 1.08886 D10 0.83934 0.00028 0.01510 0.00000 0.01510 0.85444 D11 -1.22151 -0.00065 0.00177 0.00000 0.00177 -1.21974 D12 2.73431 0.00018 0.01338 0.00000 0.01338 2.74770 D13 -1.33599 -0.00042 0.00764 0.00000 0.00763 -1.32836 D14 2.88633 -0.00135 -0.00569 0.00000 -0.00569 2.88065 D15 0.55898 -0.00052 0.00592 0.00000 0.00592 0.56490 D16 2.81470 0.00032 0.00922 0.00000 0.00922 2.82392 D17 0.75384 -0.00061 -0.00411 0.00000 -0.00411 0.74974 D18 -1.57352 0.00022 0.00750 0.00000 0.00751 -1.56601 D19 -1.15439 -0.00042 0.00531 0.00000 0.00531 -1.14908 D20 3.05076 -0.00042 0.00449 0.00000 0.00448 3.05525 D21 0.92640 -0.00025 0.00557 0.00000 0.00557 0.93197 D22 1.01597 0.00100 0.01178 0.00000 0.01178 1.02775 D23 -1.06207 0.00100 0.01095 0.00000 0.01095 -1.05111 D24 3.09675 0.00118 0.01204 0.00000 0.01204 3.10880 D25 -3.10356 -0.00073 0.00936 0.00000 0.00936 -3.09420 D26 1.10160 -0.00073 0.00853 0.00000 0.00853 1.11013 D27 -1.02277 -0.00056 0.00962 0.00000 0.00962 -1.01315 D28 -3.04706 -0.00089 0.00879 0.00000 0.00879 -3.03827 D29 1.17232 -0.00223 0.00846 0.00000 0.00847 1.18079 D30 -0.99724 -0.00024 0.01227 0.00000 0.01227 -0.98497 D31 0.87870 0.00160 0.02749 0.00000 0.02748 0.90619 D32 -1.14305 0.00136 0.02307 0.00000 0.02306 -1.11999 D33 2.99506 0.00171 0.02646 0.00000 0.02646 3.02152 D34 -1.13878 -0.00022 0.01487 0.00000 0.01487 -1.12391 D35 3.12265 -0.00046 0.01045 0.00000 0.01045 3.13310 D36 0.97758 -0.00012 0.01384 0.00000 0.01384 0.99142 D37 -3.07555 -0.00106 0.01318 0.00000 0.01318 -3.06237 D38 1.18588 -0.00130 0.00876 0.00000 0.00876 1.19464 D39 -0.95919 -0.00096 0.01216 0.00000 0.01216 -0.94703 D40 1.52657 -0.00268 -0.01848 0.00000 -0.01848 1.50809 D41 -2.82919 -0.00187 -0.01505 0.00000 -0.01506 -2.84424 D42 -0.81444 -0.00128 -0.00759 0.00000 -0.00759 -0.82202 D43 1.08964 -0.00014 -0.00310 0.00000 -0.00310 1.08654 D44 -1.00679 -0.00022 -0.00446 0.00000 -0.00446 -1.01125 D45 -3.09809 -0.00019 -0.00349 0.00000 -0.00349 -3.10158 D46 -3.09329 -0.00006 -0.00436 0.00000 -0.00436 -3.09764 D47 1.09347 -0.00014 -0.00572 0.00000 -0.00572 1.08775 D48 -0.99783 -0.00011 -0.00474 0.00000 -0.00474 -1.00258 D49 -1.05202 0.00025 0.00248 0.00000 0.00248 -1.04955 D50 3.13474 0.00018 0.00112 0.00000 0.00111 3.13585 D51 1.04343 0.00020 0.00209 0.00000 0.00209 1.04552 D52 -1.10905 -0.00281 -0.08799 0.00000 -0.08799 -1.19703 Item Value Threshold Converged? Maximum Force 0.008719 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.110977 0.001800 NO RMS Displacement 0.023867 0.001200 NO Predicted change in Energy=-9.217656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.946478 2.409446 -0.791299 2 6 0 -1.476858 1.911054 0.015949 3 1 0 -1.291725 2.453268 0.940773 4 1 0 -2.542442 1.952541 -0.197714 5 6 0 -1.032276 0.466273 0.171021 6 6 0 0.477854 0.389711 0.508077 7 1 0 0.605702 1.102463 1.328536 8 6 0 1.412538 0.781076 -0.626290 9 1 0 1.099501 1.754630 -1.001965 10 1 0 1.303420 0.076318 -1.446988 11 6 0 2.865566 0.845552 -0.182193 12 1 0 3.209976 -0.128419 0.155072 13 1 0 2.994599 1.552794 0.637476 14 1 0 3.501291 1.166621 -1.004886 15 6 0 -1.881394 -0.266499 1.189663 16 1 0 -1.710858 0.167537 2.172939 17 1 0 -1.624633 -1.319031 1.241278 18 1 0 -2.935221 -0.163361 0.939271 19 8 0 -1.321560 -0.088602 -1.171302 20 8 0 -1.141459 -1.364289 -1.280642 21 8 0 0.847535 -0.820185 1.150125 22 8 0 1.139699 -1.844647 0.210777 23 1 0 0.274184 -2.034609 -0.179179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086899 0.000000 3 H 1.766689 1.087920 0.000000 4 H 1.763012 1.087586 1.763852 0.000000 5 C 2.170102 1.519570 2.146621 2.150712 0.000000 6 C 2.792209 2.525386 2.752618 3.473150 1.549181 7 H 2.934480 2.591093 2.361199 3.600400 2.104175 8 C 2.871197 3.168270 3.544708 4.147033 2.590738 9 H 2.158517 2.774572 3.159160 3.734936 2.753223 10 H 3.306880 3.638185 4.252772 4.457752 2.868011 11 C 4.165147 4.475623 4.596614 5.520165 3.932147 12 H 4.961097 5.113240 5.248594 6.127411 4.283762 13 H 4.278708 4.528640 4.390377 5.613926 4.196884 14 H 4.623082 5.135977 5.330483 6.147838 4.735660 15 C 3.458174 2.506590 2.794063 2.699248 1.515120 16 H 3.794356 2.783381 2.630299 3.081844 2.134805 17 H 4.300326 3.457849 3.798864 3.690021 2.164174 18 H 3.683655 2.698619 3.089957 2.433938 2.146590 19 O 2.554474 2.330732 3.304975 2.569960 1.481014 20 O 3.810321 3.538575 4.419389 3.759900 2.338846 21 O 4.173503 3.761493 3.916089 4.582207 2.479377 22 O 4.842892 4.581444 4.991672 5.305061 3.171657 23 H 4.649122 4.321167 4.883380 4.881710 2.843218 6 7 8 9 10 6 C 0.000000 7 H 1.094310 0.000000 8 C 1.521050 2.139071 0.000000 9 H 2.128304 2.469899 1.089464 0.000000 10 H 2.145239 3.040283 1.087260 1.748245 0.000000 11 C 2.526941 2.730438 1.520746 2.148821 2.152145 12 H 2.803134 3.110359 2.160669 3.055931 2.498694 13 H 2.775520 2.527290 2.166926 2.513941 3.063504 14 H 3.468980 3.719330 2.157515 2.472723 2.492961 15 C 2.541893 2.842356 3.904496 4.215915 4.148794 16 H 2.758910 2.636958 4.238834 4.527361 4.711481 17 H 2.806748 3.293272 4.137955 4.679791 4.212750 18 H 3.484380 3.780473 4.716562 4.870942 4.870087 19 O 2.507388 3.373747 2.920389 3.047576 2.644564 20 O 2.982986 3.993149 3.399068 3.850612 2.842613 21 O 1.418710 1.945993 2.457421 3.365212 2.785057 22 O 2.349209 3.196873 2.769395 3.798310 2.542655 23 H 2.528068 3.496331 3.069828 3.964399 2.668834 11 12 13 14 15 11 C 0.000000 12 H 1.086732 0.000000 13 H 1.090274 1.762265 0.000000 14 H 1.088144 1.762809 1.761596 0.000000 15 C 5.064807 5.197258 5.233550 5.986917 0.000000 16 H 5.191339 5.326723 5.139835 6.185729 1.088256 17 H 5.183973 5.096160 5.472592 6.123628 1.084626 18 H 5.993723 6.195130 6.180537 6.853999 1.088065 19 O 4.402614 4.721830 4.959344 4.986299 2.432945 20 O 4.705978 4.745907 5.412534 5.294967 2.802687 21 O 2.936359 2.655146 3.240945 3.953972 2.784813 22 O 3.220282 2.689719 3.894269 4.015307 3.546234 23 H 3.874351 3.516271 4.575701 4.619944 3.105875 16 17 18 19 20 16 H 0.000000 17 H 1.756505 0.000000 18 H 1.769321 1.773252 0.000000 19 O 3.376553 2.725133 2.657821 0.000000 20 O 3.820723 2.568187 3.096421 1.292968 0.000000 21 O 2.926963 2.523642 3.845142 3.260247 3.187596 22 O 4.003079 2.996621 4.467931 3.324400 2.767446 23 H 3.784481 2.476945 3.879792 2.705116 1.914836 21 22 23 21 O 0.000000 22 O 1.420301 0.000000 23 H 1.889604 0.968126 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.982543 2.410303 -0.722571 2 6 0 -1.504353 1.881196 0.070593 3 1 0 -1.323312 2.397554 1.010895 4 1 0 -2.570982 1.915761 -0.139048 5 6 0 -1.041388 0.438075 0.180867 6 6 0 0.470544 0.370299 0.511672 7 1 0 0.591881 1.059533 1.352949 8 6 0 1.397012 0.807362 -0.612706 9 1 0 1.070807 1.787805 -0.958036 10 1 0 1.294302 0.126358 -1.454026 11 6 0 2.850400 0.876606 -0.170509 12 1 0 3.207870 -0.102703 0.136338 13 1 0 2.972989 1.560371 0.669809 14 1 0 3.479707 1.230269 -0.984727 15 6 0 -1.878383 -0.335651 1.179052 16 1 0 -1.710425 0.070641 2.174550 17 1 0 -1.608402 -1.385963 1.198228 18 1 0 -2.934130 -0.238213 0.934530 19 8 0 -1.327617 -0.079652 -1.176864 20 8 0 -1.131977 -1.349107 -1.325112 21 8 0 0.857096 -0.853683 1.115976 22 8 0 1.159271 -1.845617 0.145403 23 1 0 0.295065 -2.034557 -0.247938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6871697 1.1056762 0.9419398 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.7892373886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.7725146520 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001115 -0.000351 -0.000603 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002673 0.000791 0.001454 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.182294650 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000231112 0.000491533 -0.000460170 2 6 -0.000015194 0.000144399 0.000093032 3 1 -0.000010791 0.000314593 0.000567200 4 1 -0.000711280 0.000139298 -0.000221534 5 6 -0.000175417 0.000143434 -0.001004837 6 6 0.000481554 -0.000227957 0.000924065 7 1 0.000153044 0.000290467 0.000397085 8 6 0.000149046 0.000105577 -0.000215351 9 1 -0.000201644 0.000519998 -0.000458372 10 1 0.000046013 -0.000460330 -0.000674610 11 6 -0.000091634 -0.000080759 -0.000032132 12 1 0.000300177 -0.000725501 0.000283659 13 1 0.000204304 0.000495109 0.000601149 14 1 0.000506818 0.000211234 -0.000561504 15 6 -0.000101735 -0.000072398 0.000053189 16 1 0.000057174 0.000111851 0.000726293 17 1 0.000217315 -0.000861423 0.000055313 18 1 -0.000732679 0.000027227 -0.000105982 19 8 -0.000709245 0.002337445 0.000117126 20 8 0.000293557 -0.002654809 -0.000434974 21 8 -0.000450618 0.000152934 0.000554734 22 8 0.002815699 -0.000250722 0.000208617 23 1 -0.002255575 -0.000151200 -0.000411995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815699 RMS 0.000725313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696403 RMS 0.000525948 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 ITU= 0 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00326 0.00330 0.00354 0.00405 Eigenvalues --- 0.00635 0.01368 0.03542 0.03766 0.03894 Eigenvalues --- 0.04698 0.04811 0.04915 0.05503 0.05507 Eigenvalues --- 0.05553 0.05563 0.05719 0.05823 0.06163 Eigenvalues --- 0.07675 0.08265 0.09095 0.12148 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16049 0.16674 0.16799 Eigenvalues --- 0.19274 0.21098 0.21746 0.23071 0.25347 Eigenvalues --- 0.28193 0.28566 0.29225 0.29343 0.29583 Eigenvalues --- 0.31843 0.33666 0.33955 0.34088 0.34149 Eigenvalues --- 0.34214 0.34239 0.34277 0.34339 0.34402 Eigenvalues --- 0.34439 0.34623 0.35026 0.37956 0.39040 Eigenvalues --- 0.51613 0.54020 0.62821 RFO step: Lambda=-1.57352373D-04 EMin= 2.52883005D-03 Quartic linear search produced a step of 0.00183. Iteration 1 RMS(Cart)= 0.03304506 RMS(Int)= 0.00031934 Iteration 2 RMS(Cart)= 0.00044352 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.00068 0.00000 0.00217 0.00217 2.05611 R2 2.05587 0.00064 0.00000 0.00194 0.00194 2.05781 R3 2.05524 0.00075 0.00000 0.00229 0.00229 2.05753 R4 2.87157 0.00119 0.00001 0.00543 0.00543 2.87701 R5 2.92753 0.00175 0.00001 0.00788 0.00789 2.93542 R6 2.86316 0.00119 0.00001 0.00533 0.00534 2.86850 R7 2.79871 0.00049 0.00000 0.00045 0.00045 2.79916 R8 2.06795 0.00050 0.00000 0.00156 0.00156 2.06951 R9 2.87437 0.00137 0.00001 0.00589 0.00590 2.88027 R10 2.68097 0.00040 0.00000 0.00041 0.00041 2.68139 R11 2.05879 0.00068 0.00000 0.00214 0.00214 2.06093 R12 2.05462 0.00080 0.00000 0.00241 0.00241 2.05704 R13 2.87379 0.00096 0.00000 0.00422 0.00423 2.87802 R14 2.05363 0.00083 0.00000 0.00252 0.00252 2.05614 R15 2.06032 0.00080 0.00000 0.00249 0.00249 2.06281 R16 2.05629 0.00078 0.00000 0.00243 0.00243 2.05873 R17 2.05650 0.00071 0.00000 0.00210 0.00210 2.05861 R18 2.04965 0.00089 0.00000 0.00254 0.00254 2.05219 R19 2.05615 0.00074 0.00000 0.00227 0.00227 2.05841 R20 2.44336 0.00270 0.00000 0.00385 0.00384 2.44720 R21 2.68398 0.00054 0.00000 0.00098 0.00098 2.68496 R22 1.82949 0.00221 0.00000 0.00409 0.00409 1.83359 A1 1.89630 -0.00009 0.00000 -0.00057 -0.00058 1.89573 A2 1.89094 -0.00019 0.00000 -0.00148 -0.00148 1.88946 A3 1.94873 0.00029 0.00000 0.00168 0.00168 1.95041 A4 1.89096 -0.00008 0.00000 -0.00125 -0.00126 1.88971 A5 1.91487 -0.00003 0.00000 0.00065 0.00065 1.91552 A6 1.92087 0.00009 0.00000 0.00085 0.00085 1.92172 A7 1.93306 0.00013 0.00000 0.00229 0.00229 1.93534 A8 1.94387 0.00010 0.00000 -0.00045 -0.00046 1.94342 A9 1.77887 -0.00008 0.00000 0.00350 0.00350 1.78237 A10 1.95641 -0.00026 0.00000 -0.00142 -0.00142 1.95498 A11 1.94882 0.00027 0.00000 -0.00076 -0.00077 1.94805 A12 1.89514 -0.00014 0.00000 -0.00284 -0.00284 1.89230 A13 1.81813 -0.00005 0.00000 0.00248 0.00247 1.82060 A14 2.00869 0.00024 0.00000 0.00104 0.00103 2.00972 A15 1.97645 0.00005 0.00001 -0.00250 -0.00249 1.97396 A16 1.89628 0.00007 -0.00001 0.00131 0.00130 1.89758 A17 1.75759 -0.00008 0.00000 0.00104 0.00104 1.75863 A18 1.97884 -0.00025 0.00000 -0.00256 -0.00256 1.97628 A19 1.88654 0.00013 0.00000 0.00159 0.00158 1.88812 A20 1.91185 0.00013 0.00000 0.00032 0.00032 1.91217 A21 1.96087 -0.00018 0.00000 0.00065 0.00065 1.96153 A22 1.86514 -0.00010 0.00000 -0.00192 -0.00193 1.86321 A23 1.91489 0.00011 0.00000 0.00120 0.00120 1.91609 A24 1.92176 -0.00008 0.00000 -0.00189 -0.00190 1.91987 A25 1.93418 0.00002 0.00000 0.00048 0.00048 1.93466 A26 1.93920 0.00014 0.00000 0.00100 0.00100 1.94020 A27 1.92830 0.00005 0.00000 0.00092 0.00092 1.92922 A28 1.88656 -0.00009 0.00000 -0.00091 -0.00091 1.88565 A29 1.89012 -0.00005 0.00000 -0.00094 -0.00094 1.88918 A30 1.88374 -0.00008 0.00000 -0.00066 -0.00066 1.88307 A31 1.90366 0.00025 0.00000 0.00184 0.00184 1.90549 A32 1.94836 -0.00007 0.00000 0.00078 0.00078 1.94914 A33 1.92009 0.00009 0.00000 0.00081 0.00081 1.92090 A34 1.88277 -0.00012 0.00000 -0.00174 -0.00174 1.88103 A35 1.89853 -0.00011 0.00000 -0.00045 -0.00046 1.89807 A36 1.90945 -0.00004 0.00000 -0.00130 -0.00130 1.90815 A37 2.00324 0.00054 0.00001 0.00122 0.00123 2.00447 A38 1.94919 0.00024 0.00001 -0.00047 -0.00046 1.94873 A39 1.79674 -0.00109 0.00003 -0.00048 -0.00046 1.79628 D1 1.06355 0.00014 -0.00001 -0.01273 -0.01274 1.05081 D2 -3.02977 -0.00003 -0.00001 -0.01321 -0.01322 -3.04299 D3 -1.01181 -0.00020 -0.00001 -0.01480 -0.01482 -1.02662 D4 -1.03983 0.00009 -0.00001 -0.01354 -0.01355 -1.05338 D5 1.15004 -0.00008 -0.00001 -0.01401 -0.01403 1.13601 D6 -3.11518 -0.00025 -0.00001 -0.01561 -0.01562 -3.13081 D7 -3.11898 0.00015 -0.00001 -0.01292 -0.01293 -3.13190 D8 -0.92911 -0.00002 -0.00001 -0.01340 -0.01341 -0.94252 D9 1.08886 -0.00018 -0.00001 -0.01499 -0.01501 1.07385 D10 0.85444 -0.00012 -0.00001 -0.04513 -0.04514 0.80930 D11 -1.21974 -0.00031 0.00000 -0.04898 -0.04898 -1.26872 D12 2.74770 -0.00022 -0.00001 -0.04362 -0.04363 2.70407 D13 -1.32836 -0.00016 -0.00001 -0.04521 -0.04522 -1.37358 D14 2.88065 -0.00034 0.00000 -0.04907 -0.04906 2.83158 D15 0.56490 -0.00025 0.00000 -0.04370 -0.04370 0.52119 D16 2.82392 0.00002 -0.00001 -0.03994 -0.03995 2.78397 D17 0.74974 -0.00017 0.00000 -0.04380 -0.04379 0.70594 D18 -1.56601 -0.00008 -0.00001 -0.03843 -0.03844 -1.60445 D19 -1.14908 -0.00011 0.00000 -0.00556 -0.00556 -1.15465 D20 3.05525 -0.00007 0.00000 -0.00507 -0.00507 3.05018 D21 0.93197 -0.00004 0.00000 -0.00450 -0.00451 0.92746 D22 1.02775 -0.00006 -0.00001 -0.00396 -0.00397 1.02377 D23 -1.05111 -0.00002 -0.00001 -0.00347 -0.00348 -1.05459 D24 3.10880 0.00001 -0.00001 -0.00291 -0.00292 3.10588 D25 -3.09420 0.00001 -0.00001 -0.00792 -0.00793 -3.10213 D26 1.11013 0.00005 -0.00001 -0.00743 -0.00744 1.10269 D27 -1.01315 0.00008 -0.00001 -0.00687 -0.00687 -1.02002 D28 -3.03827 0.00009 -0.00001 -0.01408 -0.01409 -3.05236 D29 1.18079 -0.00015 -0.00001 -0.01839 -0.01839 1.16240 D30 -0.98497 0.00010 -0.00001 -0.01406 -0.01407 -0.99905 D31 0.90619 0.00000 -0.00002 -0.00192 -0.00194 0.90424 D32 -1.11999 -0.00002 -0.00002 -0.00068 -0.00070 -1.12069 D33 3.02152 0.00011 -0.00002 0.00107 0.00105 3.02257 D34 -1.12391 -0.00013 -0.00001 -0.00658 -0.00660 -1.13051 D35 3.13310 -0.00015 -0.00001 -0.00534 -0.00535 3.12775 D36 0.99142 -0.00002 -0.00001 -0.00359 -0.00360 0.98782 D37 -3.06237 0.00005 -0.00001 -0.00726 -0.00727 -3.06964 D38 1.19464 0.00003 -0.00001 -0.00602 -0.00603 1.18861 D39 -0.94703 0.00016 -0.00001 -0.00427 -0.00428 -0.95131 D40 1.50809 0.00006 0.00001 -0.00522 -0.00520 1.50289 D41 -2.84424 -0.00001 0.00001 -0.00273 -0.00272 -2.84696 D42 -0.82202 -0.00008 0.00001 -0.00168 -0.00168 -0.82371 D43 1.08654 -0.00005 0.00000 -0.00258 -0.00258 1.08396 D44 -1.01125 -0.00005 0.00000 -0.00242 -0.00241 -1.01367 D45 -3.10158 -0.00007 0.00000 -0.00285 -0.00284 -3.10442 D46 -3.09764 0.00008 0.00000 0.00067 0.00068 -3.09697 D47 1.08775 0.00008 0.00000 0.00084 0.00084 1.08859 D48 -1.00258 0.00006 0.00000 0.00041 0.00041 -1.00216 D49 -1.04955 -0.00003 0.00000 -0.00208 -0.00208 -1.05162 D50 3.13585 -0.00003 0.00000 -0.00191 -0.00191 3.13394 D51 1.04552 -0.00005 0.00000 -0.00234 -0.00234 1.04318 D52 -1.19703 -0.00033 0.00007 0.02977 0.02984 -1.16719 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.097576 0.001800 NO RMS Displacement 0.033067 0.001200 NO Predicted change in Energy=-8.039783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.958904 2.447027 -0.748736 2 6 0 -1.494404 1.922343 0.039801 3 1 0 -1.329554 2.446298 0.980067 4 1 0 -2.558386 1.957565 -0.188636 5 6 0 -1.034379 0.476807 0.168809 6 6 0 0.479664 0.405691 0.508701 7 1 0 0.611475 1.138152 1.312100 8 6 0 1.418359 0.762773 -0.637790 9 1 0 1.108224 1.726190 -1.044053 10 1 0 1.308484 0.034277 -1.439122 11 6 0 2.873773 0.834486 -0.194956 12 1 0 3.214856 -0.131304 0.172193 13 1 0 3.007027 1.566151 0.604096 14 1 0 3.512493 1.127839 -1.027327 15 6 0 -1.879500 -0.284453 1.174000 16 1 0 -1.711804 0.128427 2.168049 17 1 0 -1.616088 -1.337576 1.203661 18 1 0 -2.935509 -0.183773 0.926593 19 8 0 -1.316151 -0.061059 -1.182267 20 8 0 -1.106171 -1.331826 -1.316760 21 8 0 0.844212 -0.790846 1.178598 22 8 0 1.127111 -1.839321 0.262413 23 1 0 0.262134 -2.014229 -0.140934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088047 0.000000 3 H 1.768090 1.088946 0.000000 4 H 1.763982 1.088798 1.764867 0.000000 5 C 2.174708 1.522446 2.150387 2.154765 0.000000 6 C 2.796011 2.533189 2.767586 3.482003 1.553355 7 H 2.902807 2.582330 2.364125 3.601620 2.110291 8 C 2.915544 3.207480 3.605931 4.176574 2.597750 9 H 2.209035 2.826109 3.249365 3.772175 2.760931 10 H 3.382165 3.688928 4.316197 4.496158 2.875810 11 C 4.194803 4.507718 4.652587 5.547045 3.941308 12 H 4.991610 5.139273 5.286620 6.150114 4.292529 13 H 4.281904 4.550625 4.440940 5.635198 4.208219 14 H 4.670253 5.180639 5.404941 6.184451 4.746434 15 C 3.464881 2.510907 2.792320 2.710038 1.517945 16 H 3.801368 2.791923 2.632479 3.101034 2.139447 17 H 4.308940 3.463589 3.801289 3.699239 2.168245 18 H 3.692534 2.701649 3.082082 2.443622 2.150558 19 O 2.570228 2.336474 3.310998 2.570077 1.481250 20 O 3.824143 3.546915 4.427137 3.768513 2.341629 21 O 4.177280 3.758641 3.904327 4.582660 2.481073 22 O 4.873054 4.590427 4.991669 5.310620 3.169424 23 H 4.665100 4.314475 4.866869 4.871628 2.825269 6 7 8 9 10 6 C 0.000000 7 H 1.095136 0.000000 8 C 1.524171 2.143372 0.000000 9 H 2.133038 2.478710 1.090599 0.000000 10 H 2.149164 3.045256 1.088537 1.748930 0.000000 11 C 2.531947 2.735219 1.522982 2.152502 2.153698 12 H 2.807646 3.112635 2.163988 3.060627 2.501601 13 H 2.782684 2.534388 2.170613 2.519416 3.066990 14 H 3.475476 3.726786 2.161113 2.477663 2.494616 15 C 2.546484 2.871905 3.905784 4.229532 4.134397 16 H 2.762760 2.673915 4.251241 4.563223 4.705601 17 H 2.813205 3.332120 4.124352 4.675548 4.173655 18 H 3.490775 3.804892 4.722226 4.887042 4.863705 19 O 2.510415 3.372791 2.907354 3.015122 2.638896 20 O 2.977608 3.995249 3.349866 3.785417 2.777007 21 O 1.418928 1.947568 2.458179 3.368286 2.783672 22 O 2.349452 3.198917 2.768770 3.797378 2.537417 23 H 2.515026 3.488675 3.048846 3.939825 2.641309 11 12 13 14 15 11 C 0.000000 12 H 1.088065 0.000000 13 H 1.091592 1.763827 0.000000 14 H 1.089432 1.764334 1.763279 0.000000 15 C 5.071457 5.194183 5.256204 5.992830 0.000000 16 H 5.206710 5.321924 5.174975 6.205041 1.089369 17 H 5.180041 5.084981 5.492203 6.112112 1.085971 18 H 6.003539 6.196682 6.203223 6.864027 1.089266 19 O 4.396846 4.729643 4.952654 4.975268 2.432954 20 O 4.668117 4.725411 5.385756 5.240781 2.810501 21 O 2.940658 2.658533 3.250116 3.958179 2.770391 22 O 3.226338 2.698915 3.904878 4.019641 3.505470 23 H 3.865068 3.515967 4.572596 4.606855 3.050865 16 17 18 19 20 16 H 0.000000 17 H 1.757376 0.000000 18 H 1.770914 1.774514 0.000000 19 O 3.378915 2.722519 2.661705 0.000000 20 O 3.826621 2.571492 3.114023 1.295002 0.000000 21 O 2.890899 2.520440 3.836448 3.282293 3.213015 22 O 3.944987 2.943270 4.436987 3.349455 2.781886 23 H 3.717366 2.406972 3.836027 2.718498 1.928859 21 22 23 21 O 0.000000 22 O 1.420819 0.000000 23 H 1.891202 0.970292 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -1.024786 2.438066 -0.641683 2 6 0 -1.544831 1.865096 0.123238 3 1 0 -1.388911 2.349009 1.086213 4 1 0 -2.610187 1.885513 -0.100553 5 6 0 -1.050344 0.426487 0.184302 6 6 0 0.466205 0.375783 0.516599 7 1 0 0.583667 1.073435 1.352547 8 6 0 1.391959 0.807418 -0.614670 9 1 0 1.057670 1.780867 -0.975299 10 1 0 1.296340 0.114151 -1.448427 11 6 0 2.846905 0.893223 -0.172806 12 1 0 3.212043 -0.080061 0.148561 13 1 0 2.965812 1.590314 0.658758 14 1 0 3.475437 1.239640 -0.992443 15 6 0 -1.873535 -0.400061 1.155554 16 1 0 -1.711949 -0.029480 2.167129 17 1 0 -1.585233 -1.446881 1.135971 18 1 0 -2.932535 -0.313211 0.915809 19 8 0 -1.324345 -0.055198 -1.189382 20 8 0 -1.084932 -1.313088 -1.382832 21 8 0 0.861368 -0.841309 1.129698 22 8 0 1.165538 -1.839514 0.165440 23 1 0 0.303442 -2.016173 -0.243277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6823552 1.0987219 0.9457691 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.1762614866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.1595144736 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007807 0.001877 -0.005133 Ang= -1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.182339155 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000320441 0.000008102 -0.000015330 2 6 0.000240464 -0.000617585 -0.000239377 3 1 -0.000009802 -0.000291754 0.000035147 4 1 0.000054807 -0.000095408 -0.000096386 5 6 -0.000108240 -0.000297820 0.000028259 6 6 0.000545099 0.000077809 -0.000002475 7 1 0.000041648 -0.000177739 -0.000129891 8 6 -0.000088117 0.000121840 -0.000024912 9 1 -0.000271358 0.000114773 -0.000068804 10 1 0.000063937 0.000115058 0.000148100 11 6 -0.000282818 0.000010278 0.000255106 12 1 -0.000142513 -0.000015907 -0.000024024 13 1 -0.000005964 -0.000028316 -0.000054364 14 1 -0.000162036 -0.000014142 -0.000022004 15 6 0.000008596 0.000384139 0.000073692 16 1 0.000067898 -0.000121444 -0.000057254 17 1 -0.000028525 0.000009248 -0.000040310 18 1 0.000079755 0.000070365 -0.000123876 19 8 -0.000505058 0.001358500 -0.000088346 20 8 0.000217636 -0.000661614 0.000518506 21 8 -0.000265936 0.000504101 0.000329836 22 8 0.000564851 -0.000437707 -0.000174629 23 1 -0.000334767 -0.000014774 -0.000226663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358500 RMS 0.000287889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455829 RMS 0.000279384 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 DE= -4.45D-05 DEPred=-8.04D-05 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0607D-01 4.4471D-01 Trust test= 5.54D-01 RLast= 1.48D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00249 0.00326 0.00330 0.00398 0.00437 Eigenvalues --- 0.00696 0.01381 0.03524 0.03795 0.03928 Eigenvalues --- 0.04747 0.04832 0.04956 0.05494 0.05499 Eigenvalues --- 0.05549 0.05553 0.05712 0.05803 0.06392 Eigenvalues --- 0.07682 0.08296 0.09110 0.12138 0.15888 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16144 0.16713 0.17008 Eigenvalues --- 0.19584 0.21068 0.21906 0.22779 0.24834 Eigenvalues --- 0.28164 0.28973 0.29202 0.29506 0.30080 Eigenvalues --- 0.32623 0.33668 0.33970 0.34041 0.34155 Eigenvalues --- 0.34215 0.34235 0.34283 0.34353 0.34381 Eigenvalues --- 0.34432 0.34700 0.36762 0.38425 0.38971 Eigenvalues --- 0.50158 0.51908 0.61653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.81969019D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69738 0.30262 Iteration 1 RMS(Cart)= 0.01263371 RMS(Int)= 0.00005728 Iteration 2 RMS(Cart)= 0.00007989 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00017 -0.00066 0.00126 0.00060 2.05671 R2 2.05781 -0.00011 -0.00059 0.00063 0.00004 2.05785 R3 2.05753 -0.00004 -0.00069 0.00094 0.00025 2.05778 R4 2.87701 -0.00110 -0.00164 -0.00048 -0.00212 2.87489 R5 2.93542 -0.00034 -0.00239 0.00233 -0.00006 2.93535 R6 2.86850 -0.00034 -0.00162 0.00123 -0.00039 2.86811 R7 2.79916 -0.00059 -0.00014 -0.00087 -0.00101 2.79815 R8 2.06951 -0.00021 -0.00047 0.00027 -0.00021 2.06930 R9 2.88027 -0.00063 -0.00179 0.00090 -0.00088 2.87938 R10 2.68139 -0.00009 -0.00012 0.00006 -0.00006 2.68132 R11 2.06093 0.00020 -0.00065 0.00132 0.00067 2.06160 R12 2.05704 -0.00019 -0.00073 0.00072 -0.00001 2.05703 R13 2.87802 -0.00053 -0.00128 0.00038 -0.00090 2.87712 R14 2.05614 -0.00004 -0.00076 0.00106 0.00030 2.05644 R15 2.06281 -0.00006 -0.00075 0.00098 0.00022 2.06303 R16 2.05873 -0.00008 -0.00074 0.00090 0.00016 2.05889 R17 2.05861 -0.00009 -0.00064 0.00078 0.00014 2.05875 R18 2.05219 -0.00002 -0.00077 0.00117 0.00040 2.05259 R19 2.05841 -0.00004 -0.00069 0.00092 0.00023 2.05865 R20 2.44720 0.00063 -0.00116 0.00243 0.00126 2.44846 R21 2.68496 0.00064 -0.00030 0.00135 0.00105 2.68601 R22 1.83359 0.00039 -0.00124 0.00256 0.00132 1.83491 A1 1.89573 0.00019 0.00017 0.00022 0.00040 1.89612 A2 1.88946 0.00016 0.00045 0.00049 0.00094 1.89040 A3 1.95041 -0.00016 -0.00051 0.00030 -0.00021 1.95020 A4 1.88971 0.00018 0.00038 0.00027 0.00065 1.89035 A5 1.91552 -0.00033 -0.00020 -0.00165 -0.00184 1.91368 A6 1.92172 -0.00002 -0.00026 0.00040 0.00014 1.92187 A7 1.93534 -0.00052 -0.00069 -0.00171 -0.00240 1.93295 A8 1.94342 0.00020 0.00014 0.00054 0.00068 1.94410 A9 1.78237 0.00000 -0.00106 -0.00055 -0.00161 1.78077 A10 1.95498 0.00033 0.00043 0.00102 0.00145 1.95643 A11 1.94805 0.00017 0.00023 0.00171 0.00194 1.94999 A12 1.89230 -0.00020 0.00086 -0.00112 -0.00027 1.89204 A13 1.82060 0.00016 -0.00075 0.00021 -0.00054 1.82006 A14 2.00972 -0.00070 -0.00031 -0.00162 -0.00194 2.00779 A15 1.97396 0.00028 0.00075 0.00098 0.00174 1.97569 A16 1.89758 0.00002 -0.00039 -0.00056 -0.00095 1.89663 A17 1.75863 -0.00012 -0.00031 -0.00021 -0.00052 1.75811 A18 1.97628 0.00042 0.00078 0.00121 0.00198 1.97826 A19 1.88812 0.00000 -0.00048 0.00051 0.00003 1.88815 A20 1.91217 0.00017 -0.00010 0.00048 0.00038 1.91255 A21 1.96153 -0.00044 -0.00020 -0.00166 -0.00186 1.95967 A22 1.86321 -0.00008 0.00058 -0.00057 0.00002 1.86323 A23 1.91609 0.00026 -0.00036 0.00199 0.00163 1.91772 A24 1.91987 0.00010 0.00057 -0.00067 -0.00010 1.91977 A25 1.93466 -0.00017 -0.00014 -0.00070 -0.00084 1.93382 A26 1.94020 0.00007 -0.00030 0.00082 0.00052 1.94072 A27 1.92922 -0.00018 -0.00028 -0.00054 -0.00082 1.92840 A28 1.88565 0.00007 0.00028 0.00010 0.00037 1.88602 A29 1.88918 0.00015 0.00028 0.00020 0.00048 1.88967 A30 1.88307 0.00007 0.00020 0.00014 0.00034 1.88342 A31 1.90549 0.00007 -0.00056 0.00124 0.00068 1.90617 A32 1.94914 0.00001 -0.00024 -0.00033 -0.00056 1.94857 A33 1.92090 -0.00023 -0.00025 -0.00062 -0.00087 1.92003 A34 1.88103 -0.00003 0.00053 -0.00062 -0.00009 1.88094 A35 1.89807 0.00011 0.00014 0.00057 0.00071 1.89879 A36 1.90815 0.00007 0.00039 -0.00021 0.00018 1.90833 A37 2.00447 -0.00146 -0.00037 -0.00298 -0.00336 2.00111 A38 1.94873 0.00002 0.00014 0.00056 0.00070 1.94943 A39 1.79628 0.00000 0.00014 -0.00250 -0.00236 1.79392 D1 1.05081 -0.00022 0.00385 -0.02341 -0.01956 1.03125 D2 -3.04299 -0.00003 0.00400 -0.02295 -0.01895 -3.06195 D3 -1.02662 -0.00018 0.00448 -0.02432 -0.01983 -1.04646 D4 -1.05338 -0.00014 0.00410 -0.02277 -0.01867 -1.07205 D5 1.13601 0.00005 0.00424 -0.02232 -0.01807 1.11794 D6 -3.13081 -0.00010 0.00473 -0.02368 -0.01895 3.13343 D7 -3.13190 -0.00014 0.00391 -0.02233 -0.01842 3.13287 D8 -0.94252 0.00005 0.00406 -0.02187 -0.01781 -0.96033 D9 1.07385 -0.00010 0.00454 -0.02323 -0.01869 1.05516 D10 0.80930 0.00015 0.01366 0.00037 0.01403 0.82333 D11 -1.26872 0.00040 0.01482 0.00182 0.01664 -1.25208 D12 2.70407 0.00020 0.01320 0.00064 0.01385 2.71792 D13 -1.37358 0.00003 0.01368 0.00019 0.01387 -1.35970 D14 2.83158 0.00029 0.01485 0.00164 0.01649 2.84807 D15 0.52119 0.00009 0.01323 0.00046 0.01369 0.53488 D16 2.78397 -0.00007 0.01209 -0.00032 0.01177 2.79574 D17 0.70594 0.00018 0.01325 0.00113 0.01438 0.72033 D18 -1.60445 -0.00001 0.01163 -0.00004 0.01159 -1.59286 D19 -1.15465 0.00005 0.00168 -0.00770 -0.00602 -1.16066 D20 3.05018 0.00003 0.00153 -0.00753 -0.00599 3.04418 D21 0.92746 0.00009 0.00136 -0.00661 -0.00525 0.92221 D22 1.02377 -0.00023 0.00120 -0.00876 -0.00756 1.01621 D23 -1.05459 -0.00025 0.00105 -0.00859 -0.00753 -1.06213 D24 3.10588 -0.00019 0.00088 -0.00767 -0.00679 3.09909 D25 -3.10213 0.00006 0.00240 -0.00671 -0.00431 -3.10643 D26 1.10269 0.00005 0.00225 -0.00653 -0.00428 1.09841 D27 -1.02002 0.00011 0.00208 -0.00562 -0.00354 -1.02356 D28 -3.05236 -0.00018 0.00426 -0.00099 0.00327 -3.04909 D29 1.16240 0.00035 0.00557 0.00053 0.00609 1.16849 D30 -0.99905 -0.00004 0.00426 -0.00111 0.00315 -0.99590 D31 0.90424 -0.00017 0.00059 -0.00923 -0.00864 0.89560 D32 -1.12069 -0.00017 0.00021 -0.00910 -0.00888 -1.12957 D33 3.02257 -0.00012 -0.00032 -0.00744 -0.00776 3.01481 D34 -1.13051 0.00005 0.00200 -0.00811 -0.00611 -1.13662 D35 3.12775 0.00005 0.00162 -0.00797 -0.00635 3.12140 D36 0.98782 0.00010 0.00109 -0.00632 -0.00523 0.98259 D37 -3.06964 -0.00004 0.00220 -0.00817 -0.00597 -3.07561 D38 1.18861 -0.00004 0.00182 -0.00803 -0.00621 1.18241 D39 -0.95131 0.00001 0.00129 -0.00638 -0.00508 -0.95639 D40 1.50289 -0.00008 0.00157 0.00173 0.00330 1.50619 D41 -2.84696 0.00014 0.00082 0.00221 0.00303 -2.84393 D42 -0.82371 0.00027 0.00051 0.00195 0.00246 -0.82125 D43 1.08396 0.00004 0.00078 -0.00271 -0.00193 1.08203 D44 -1.01367 0.00002 0.00073 -0.00291 -0.00218 -1.01585 D45 -3.10442 0.00001 0.00086 -0.00327 -0.00241 -3.10684 D46 -3.09697 -0.00006 -0.00020 -0.00179 -0.00200 -3.09897 D47 1.08859 -0.00009 -0.00025 -0.00199 -0.00225 1.08635 D48 -1.00216 -0.00010 -0.00012 -0.00235 -0.00248 -1.00464 D49 -1.05162 0.00006 0.00063 -0.00169 -0.00106 -1.05269 D50 3.13394 0.00004 0.00058 -0.00189 -0.00131 3.13262 D51 1.04318 0.00002 0.00071 -0.00225 -0.00155 1.04163 D52 -1.16719 0.00015 -0.00903 -0.00620 -0.01523 -1.18243 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.048964 0.001800 NO RMS Displacement 0.012634 0.001200 NO Predicted change in Energy=-3.048374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.932993 2.441586 -0.746055 2 6 0 -1.484632 1.919307 0.033341 3 1 0 -1.332029 2.440983 0.976959 4 1 0 -2.544742 1.959568 -0.212247 5 6 0 -1.033796 0.472750 0.169894 6 6 0 0.480418 0.397831 0.508059 7 1 0 0.612880 1.124248 1.316672 8 6 0 1.415850 0.766454 -0.636825 9 1 0 1.098922 1.729926 -1.038641 10 1 0 1.311001 0.041011 -1.441588 11 6 0 2.869875 0.844068 -0.192066 12 1 0 3.214703 -0.121747 0.171973 13 1 0 2.998986 1.573719 0.609663 14 1 0 3.507497 1.143250 -1.023318 15 6 0 -1.882111 -0.278430 1.179656 16 1 0 -1.706917 0.134072 2.172652 17 1 0 -1.628308 -1.334116 1.209729 18 1 0 -2.937931 -0.168045 0.935057 19 8 0 -1.321901 -0.068841 -1.177769 20 8 0 -1.123075 -1.343121 -1.302035 21 8 0 0.846755 -0.803065 1.169049 22 8 0 1.133395 -1.844765 0.245466 23 1 0 0.265113 -2.027000 -0.149127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088365 0.000000 3 H 1.768617 1.088967 0.000000 4 H 1.764943 1.088929 1.765401 0.000000 5 C 2.173808 1.521324 2.148078 2.153977 0.000000 6 C 2.783427 2.530152 2.771155 3.479864 1.553322 7 H 2.894814 2.584302 2.373155 3.606373 2.109761 8 C 2.887051 3.192333 3.599886 4.158133 2.595731 9 H 2.172728 2.803527 3.236938 3.743254 2.754911 10 H 3.358874 3.676816 4.312173 4.478715 2.877733 11 C 4.161823 4.490955 4.644647 5.528365 3.937961 12 H 4.961536 5.125317 5.280943 6.136017 4.289892 13 H 4.248721 4.533698 4.432239 5.617592 4.203435 14 H 4.634706 5.161409 5.395019 6.160666 4.743065 15 C 3.465209 2.510393 2.781885 2.717556 1.517738 16 H 3.800319 2.795197 2.625274 3.118033 2.139821 17 H 4.308651 3.462555 3.793854 3.702731 2.167825 18 H 3.695415 2.698556 3.063936 2.449008 2.149843 19 O 2.576795 2.333667 3.307895 2.557736 1.480717 20 O 3.830046 3.543640 4.422320 3.757197 2.339216 21 O 4.166880 3.759855 3.912524 4.587196 2.482435 22 O 4.860646 4.589913 4.998103 5.311416 3.173846 23 H 4.664766 4.320676 4.876659 4.877703 2.835081 6 7 8 9 10 6 C 0.000000 7 H 1.095027 0.000000 8 C 1.523704 2.142178 0.000000 9 H 2.132910 2.480037 1.090953 0.000000 10 H 2.149026 3.044467 1.088533 1.749221 0.000000 11 C 2.529587 2.729252 1.522506 2.153534 2.153206 12 H 2.803432 3.103599 2.163083 3.061177 2.500830 13 H 2.781407 2.528911 2.170653 2.520228 3.066940 14 H 3.473323 3.722193 2.160171 2.479043 2.492884 15 C 2.547531 2.865529 3.907420 4.223848 4.143541 16 H 2.761317 2.663570 4.247910 4.553228 4.709482 17 H 2.817570 3.328350 4.133890 4.677745 4.190465 18 H 3.491082 3.797882 4.722235 4.877906 4.872943 19 O 2.511604 3.374771 2.913008 3.019157 2.648367 20 O 2.979689 3.994882 3.367336 3.801351 2.803574 21 O 1.418894 1.947056 2.459357 3.369499 2.782699 22 O 2.350441 3.198977 2.770682 3.798491 2.536504 23 H 2.521518 3.492831 3.060298 3.949805 2.653490 11 12 13 14 15 11 C 0.000000 12 H 1.088223 0.000000 13 H 1.091709 1.764288 0.000000 14 H 1.089519 1.764842 1.763665 0.000000 15 C 5.071784 5.197835 5.251710 5.993508 0.000000 16 H 5.200289 5.318882 5.163434 6.198611 1.089445 17 H 5.190680 5.099170 5.497948 6.123751 1.086183 18 H 6.002116 6.199948 6.195693 6.862818 1.089389 19 O 4.401819 4.733433 4.956107 4.981577 2.432122 20 O 4.686095 4.741390 5.399439 5.263261 2.805084 21 O 2.942566 2.658107 3.254861 3.959061 2.778860 22 O 3.230576 2.702968 3.911407 4.021742 3.524116 23 H 3.876811 3.526071 4.584213 4.618197 3.071438 16 17 18 19 20 16 H 0.000000 17 H 1.757548 0.000000 18 H 1.771528 1.774902 0.000000 19 O 3.378570 2.719366 2.661847 0.000000 20 O 3.820526 2.562089 3.111123 1.295671 0.000000 21 O 2.899428 2.531720 3.844717 3.278675 3.205955 22 O 3.961971 2.969439 4.456750 3.347833 2.781738 23 H 3.734941 2.431382 3.858841 2.722335 1.929755 21 22 23 21 O 0.000000 22 O 1.421375 0.000000 23 H 1.890479 0.970993 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.984871 2.438793 -0.648166 2 6 0 -1.524303 1.873895 0.109754 3 1 0 -1.378307 2.357945 1.074238 4 1 0 -2.585755 1.904857 -0.131342 5 6 0 -1.046480 0.431459 0.183854 6 6 0 0.469932 0.370376 0.514878 7 1 0 0.591589 1.064283 1.353195 8 6 0 1.394747 0.804344 -0.615636 9 1 0 1.058853 1.777907 -0.975536 10 1 0 1.300694 0.111760 -1.450133 11 6 0 2.848515 0.890009 -0.171512 12 1 0 3.212228 -0.083780 0.150478 13 1 0 2.966740 1.587376 0.660073 14 1 0 3.477856 1.235832 -0.990895 15 6 0 -1.877585 -0.377331 1.162962 16 1 0 -1.706835 -0.004009 2.172103 17 1 0 -1.604297 -1.428461 1.147702 18 1 0 -2.936036 -0.276283 0.925812 19 8 0 -1.328882 -0.057910 -1.184827 20 8 0 -1.107032 -1.321894 -1.363407 21 8 0 0.860428 -0.850401 1.123547 22 8 0 1.163235 -1.846629 0.156002 23 1 0 0.297195 -2.028072 -0.243848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6819930 1.1005925 0.9432560 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.1008685166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.0841328930 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001818 -0.000889 0.002509 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.182370347 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000077162 -0.000028727 0.000177094 2 6 0.000106097 0.000006468 -0.000030287 3 1 -0.000050138 -0.000085270 -0.000038108 4 1 0.000136751 -0.000069615 0.000001399 5 6 -0.000029658 -0.000107581 -0.000008434 6 6 -0.000049036 0.000035047 -0.000226659 7 1 -0.000060686 -0.000053410 -0.000052088 8 6 -0.000052243 0.000039843 -0.000012457 9 1 0.000081064 -0.000191106 0.000082002 10 1 -0.000018030 0.000056648 0.000139166 11 6 -0.000000749 0.000037591 0.000020351 12 1 -0.000084628 0.000096032 -0.000053068 13 1 -0.000028958 -0.000087364 -0.000118954 14 1 -0.000060173 -0.000047117 0.000103192 15 6 0.000063949 0.000205071 0.000144913 16 1 0.000012690 -0.000071765 -0.000132410 17 1 -0.000000068 0.000135326 -0.000077072 18 1 0.000121076 -0.000001714 -0.000000413 19 8 0.000047386 0.000158762 0.000195645 20 8 0.000113329 -0.000234519 -0.000023345 21 8 -0.000175149 0.000287685 0.000178647 22 8 -0.000384264 -0.000197215 -0.000349909 23 1 0.000388602 0.000116931 0.000080795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388602 RMS 0.000131205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485060 RMS 0.000118949 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 DE= -3.12D-05 DEPred=-3.05D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.7838D-01 2.3475D-01 Trust test= 1.02D+00 RLast= 7.83D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00320 0.00330 0.00400 0.00469 Eigenvalues --- 0.00670 0.01393 0.03524 0.03803 0.04015 Eigenvalues --- 0.04754 0.04836 0.05016 0.05493 0.05505 Eigenvalues --- 0.05548 0.05558 0.05721 0.05794 0.06415 Eigenvalues --- 0.07738 0.08276 0.09058 0.12190 0.15813 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16072 0.16110 0.16700 0.17310 Eigenvalues --- 0.19619 0.21229 0.21900 0.23698 0.26756 Eigenvalues --- 0.28128 0.28943 0.29240 0.29579 0.30284 Eigenvalues --- 0.32644 0.33722 0.33970 0.34152 0.34201 Eigenvalues --- 0.34229 0.34267 0.34298 0.34352 0.34412 Eigenvalues --- 0.34679 0.34823 0.36599 0.37761 0.39023 Eigenvalues --- 0.51297 0.54676 0.60965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.92159516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02121 -0.02559 0.00438 Iteration 1 RMS(Cart)= 0.00857593 RMS(Int)= 0.00005454 Iteration 2 RMS(Cart)= 0.00005758 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00018 0.00000 -0.00016 -0.00015 2.05656 R2 2.05785 -0.00008 -0.00001 -0.00008 -0.00009 2.05776 R3 2.05778 -0.00014 0.00000 -0.00012 -0.00012 2.05765 R4 2.87489 -0.00021 -0.00007 -0.00073 -0.00080 2.87409 R5 2.93535 -0.00049 -0.00004 -0.00045 -0.00049 2.93487 R6 2.86811 -0.00029 -0.00003 -0.00044 -0.00048 2.86763 R7 2.79815 -0.00016 -0.00002 -0.00090 -0.00092 2.79722 R8 2.06930 -0.00008 -0.00001 -0.00020 -0.00021 2.06909 R9 2.87938 -0.00024 -0.00004 -0.00031 -0.00036 2.87903 R10 2.68132 -0.00026 0.00000 -0.00065 -0.00065 2.68067 R11 2.06160 -0.00022 0.00000 -0.00028 -0.00028 2.06132 R12 2.05703 -0.00014 -0.00001 -0.00021 -0.00022 2.05681 R13 2.87712 -0.00018 -0.00004 -0.00047 -0.00051 2.87661 R14 2.05644 -0.00013 0.00000 -0.00005 -0.00006 2.05638 R15 2.06303 -0.00015 -0.00001 -0.00016 -0.00016 2.06287 R16 2.05889 -0.00013 -0.00001 -0.00011 -0.00012 2.05877 R17 2.05875 -0.00014 -0.00001 -0.00022 -0.00023 2.05853 R18 2.05259 -0.00013 0.00000 -0.00003 -0.00003 2.05255 R19 2.05865 -0.00012 -0.00001 -0.00006 -0.00007 2.05858 R20 2.44846 0.00025 0.00001 0.00078 0.00079 2.44926 R21 2.68601 0.00023 0.00002 0.00063 0.00065 2.68666 R22 1.83491 -0.00040 0.00001 0.00003 0.00004 1.83495 A1 1.89612 -0.00001 0.00001 0.00012 0.00014 1.89626 A2 1.89040 0.00001 0.00003 0.00032 0.00035 1.89074 A3 1.95020 0.00011 -0.00001 0.00100 0.00099 1.95119 A4 1.89035 0.00005 0.00002 0.00001 0.00002 1.89038 A5 1.91368 -0.00006 -0.00004 -0.00094 -0.00098 1.91270 A6 1.92187 -0.00010 0.00000 -0.00051 -0.00051 1.92135 A7 1.93295 0.00007 -0.00006 -0.00062 -0.00068 1.93227 A8 1.94410 -0.00011 0.00002 -0.00077 -0.00075 1.94334 A9 1.78077 0.00011 -0.00005 0.00128 0.00123 1.78200 A10 1.95643 0.00000 0.00004 -0.00036 -0.00032 1.95611 A11 1.94999 -0.00013 0.00004 0.00030 0.00035 1.95034 A12 1.89204 0.00007 0.00001 0.00032 0.00033 1.89236 A13 1.82006 -0.00002 -0.00002 -0.00034 -0.00037 1.81969 A14 2.00779 0.00013 -0.00005 -0.00012 -0.00016 2.00762 A15 1.97569 -0.00020 0.00005 -0.00052 -0.00047 1.97522 A16 1.89663 0.00001 -0.00003 0.00054 0.00052 1.89715 A17 1.75811 0.00007 -0.00002 0.00032 0.00030 1.75842 A18 1.97826 0.00001 0.00005 0.00021 0.00026 1.97852 A19 1.88815 0.00004 -0.00001 0.00073 0.00072 1.88888 A20 1.91255 -0.00004 0.00001 -0.00045 -0.00044 1.91211 A21 1.95967 -0.00004 -0.00004 -0.00068 -0.00073 1.95894 A22 1.86323 0.00001 0.00001 -0.00006 -0.00005 1.86318 A23 1.91772 0.00000 0.00003 0.00084 0.00087 1.91859 A24 1.91977 0.00003 0.00001 -0.00033 -0.00032 1.91945 A25 1.93382 -0.00007 -0.00002 -0.00076 -0.00078 1.93304 A26 1.94072 -0.00001 0.00001 0.00022 0.00023 1.94095 A27 1.92840 0.00004 -0.00002 0.00025 0.00023 1.92863 A28 1.88602 0.00004 0.00001 0.00017 0.00018 1.88620 A29 1.88967 0.00001 0.00001 0.00003 0.00005 1.88971 A30 1.88342 0.00000 0.00001 0.00011 0.00012 1.88353 A31 1.90617 0.00001 0.00001 0.00056 0.00056 1.90674 A32 1.94857 -0.00011 -0.00002 -0.00085 -0.00086 1.94771 A33 1.92003 -0.00002 -0.00002 -0.00019 -0.00021 1.91982 A34 1.88094 0.00004 0.00001 -0.00011 -0.00010 1.88084 A35 1.89879 0.00003 0.00002 0.00061 0.00063 1.89941 A36 1.90833 0.00005 0.00001 0.00002 0.00003 1.90836 A37 2.00111 -0.00005 -0.00008 -0.00017 -0.00025 2.00086 A38 1.94943 -0.00043 0.00002 -0.00004 -0.00002 1.94941 A39 1.79392 0.00005 -0.00005 0.00062 0.00057 1.79449 D1 1.03125 -0.00004 -0.00036 -0.01621 -0.01657 1.01468 D2 -3.06195 -0.00007 -0.00034 -0.01772 -0.01806 -3.08001 D3 -1.04646 0.00002 -0.00036 -0.01699 -0.01735 -1.06380 D4 -1.07205 -0.00006 -0.00034 -0.01639 -0.01672 -1.08877 D5 1.11794 -0.00009 -0.00032 -0.01789 -0.01821 1.09973 D6 3.13343 0.00000 -0.00033 -0.01716 -0.01750 3.11593 D7 3.13287 -0.00002 -0.00033 -0.01550 -0.01583 3.11703 D8 -0.96033 -0.00005 -0.00032 -0.01700 -0.01732 -0.97765 D9 1.05516 0.00004 -0.00033 -0.01628 -0.01661 1.03855 D10 0.82333 -0.00003 0.00050 -0.00815 -0.00766 0.81567 D11 -1.25208 -0.00010 0.00057 -0.00853 -0.00796 -1.26004 D12 2.71792 -0.00004 0.00048 -0.00818 -0.00770 2.71022 D13 -1.35970 0.00006 0.00049 -0.00641 -0.00592 -1.36562 D14 2.84807 -0.00001 0.00056 -0.00678 -0.00621 2.84186 D15 0.53488 0.00005 0.00048 -0.00644 -0.00595 0.52893 D16 2.79574 0.00007 0.00042 -0.00678 -0.00636 2.78938 D17 0.72033 0.00000 0.00050 -0.00715 -0.00666 0.71367 D18 -1.59286 0.00006 0.00041 -0.00681 -0.00640 -1.59926 D19 -1.16066 0.00001 -0.00010 -0.00524 -0.00535 -1.16601 D20 3.04418 0.00002 -0.00010 -0.00495 -0.00505 3.03913 D21 0.92221 0.00004 -0.00009 -0.00427 -0.00436 0.91785 D22 1.01621 0.00001 -0.00014 -0.00692 -0.00706 1.00916 D23 -1.06213 0.00002 -0.00014 -0.00662 -0.00676 -1.06889 D24 3.09909 0.00005 -0.00013 -0.00594 -0.00607 3.09302 D25 -3.10643 -0.00011 -0.00006 -0.00655 -0.00660 -3.11304 D26 1.09841 -0.00010 -0.00006 -0.00625 -0.00631 1.09210 D27 -1.02356 -0.00007 -0.00004 -0.00557 -0.00562 -1.02918 D28 -3.04909 -0.00001 0.00013 -0.01175 -0.01161 -3.06070 D29 1.16849 -0.00009 0.00021 -0.01189 -0.01168 1.15681 D30 -0.99590 -0.00005 0.00013 -0.01186 -0.01173 -1.00763 D31 0.89560 0.00008 -0.00017 -0.00154 -0.00171 0.89389 D32 -1.12957 0.00007 -0.00019 -0.00163 -0.00181 -1.13138 D33 3.01481 0.00008 -0.00017 -0.00042 -0.00059 3.01422 D34 -1.13662 0.00001 -0.00010 -0.00140 -0.00151 -1.13813 D35 3.12140 0.00001 -0.00011 -0.00150 -0.00161 3.11979 D36 0.98259 0.00002 -0.00010 -0.00029 -0.00039 0.98221 D37 -3.07561 -0.00008 -0.00009 -0.00222 -0.00231 -3.07792 D38 1.18241 -0.00009 -0.00011 -0.00231 -0.00242 1.17999 D39 -0.95639 -0.00008 -0.00009 -0.00111 -0.00120 -0.95759 D40 1.50619 0.00005 0.00009 0.00449 0.00459 1.51078 D41 -2.84393 -0.00001 0.00008 0.00408 0.00416 -2.83977 D42 -0.82125 0.00004 0.00006 0.00498 0.00504 -0.81621 D43 1.08203 -0.00003 -0.00003 -0.00314 -0.00317 1.07885 D44 -1.01585 -0.00003 -0.00004 -0.00299 -0.00303 -1.01888 D45 -3.10684 -0.00004 -0.00004 -0.00343 -0.00347 -3.11031 D46 -3.09897 0.00000 -0.00005 -0.00209 -0.00214 -3.10111 D47 1.08635 0.00000 -0.00005 -0.00194 -0.00200 1.08435 D48 -1.00464 -0.00001 -0.00005 -0.00239 -0.00244 -1.00708 D49 -1.05269 0.00002 -0.00001 -0.00186 -0.00188 -1.05457 D50 3.13262 0.00003 -0.00002 -0.00171 -0.00173 3.13089 D51 1.04163 0.00001 -0.00002 -0.00216 -0.00218 1.03946 D52 -1.18243 0.00016 -0.00045 0.01188 0.01142 -1.17101 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.033084 0.001800 NO RMS Displacement 0.008578 0.001200 NO Predicted change in Energy=-6.253689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.923813 2.450613 -0.728547 2 6 0 -1.486000 1.920310 0.037668 3 1 0 -1.349050 2.433823 0.988087 4 1 0 -2.542334 1.959999 -0.223501 5 6 0 -1.034634 0.473958 0.169858 6 6 0 0.479423 0.399776 0.507694 7 1 0 0.612216 1.129870 1.312785 8 6 0 1.414287 0.762172 -0.639388 9 1 0 1.097234 1.722838 -1.047373 10 1 0 1.309581 0.031644 -1.439399 11 6 0 2.867958 0.841673 -0.194724 12 1 0 3.210683 -0.121834 0.177238 13 1 0 2.997817 1.577530 0.601072 14 1 0 3.506500 1.132906 -1.028009 15 6 0 -1.881730 -0.278987 1.178951 16 1 0 -1.701539 0.127374 2.173451 17 1 0 -1.630975 -1.335554 1.202256 18 1 0 -2.937931 -0.164075 0.938274 19 8 0 -1.322834 -0.065480 -1.178112 20 8 0 -1.110026 -1.337364 -1.308020 21 8 0 0.844632 -0.798144 1.173947 22 8 0 1.135936 -1.842876 0.254729 23 1 0 0.271562 -2.020530 -0.150437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088284 0.000000 3 H 1.768599 1.088921 0.000000 4 H 1.765045 1.088864 1.765328 0.000000 5 C 2.174069 1.520901 2.146958 2.153185 0.000000 6 C 2.775481 2.529000 2.776948 3.478500 1.553064 7 H 2.875897 2.579386 2.377454 3.605617 2.109175 8 C 2.885392 3.195521 3.616507 4.154828 2.595219 9 H 2.171620 2.808809 3.260813 3.739179 2.754309 10 H 3.368199 3.682942 4.327987 4.475959 2.877620 11 C 4.153454 4.491594 4.660165 5.524739 3.936796 12 H 4.952977 5.123345 5.289614 6.131216 4.286927 13 H 4.231943 4.532057 4.447277 5.614221 4.202914 14 H 4.631813 5.165339 5.416031 6.157898 4.742468 15 C 3.465093 2.509190 2.771194 2.723293 1.517486 16 H 3.797879 2.796899 2.617067 3.132224 2.139922 17 H 4.308496 3.460915 3.785968 3.704596 2.166980 18 H 3.697507 2.695155 3.045669 2.453143 2.149439 19 O 2.586899 2.334117 3.307510 2.549711 1.480228 20 O 3.836565 3.544668 4.421661 3.755035 2.338951 21 O 4.159483 3.756723 3.910549 4.586039 2.481548 22 O 4.862452 4.591648 5.000313 5.312272 3.175894 23 H 4.664144 4.319100 4.874821 4.875239 2.833938 6 7 8 9 10 6 C 0.000000 7 H 1.094916 0.000000 8 C 1.523515 2.142312 0.000000 9 H 2.133171 2.481370 1.090804 0.000000 10 H 2.148454 3.044164 1.088417 1.748976 0.000000 11 C 2.528589 2.728372 1.522238 2.153817 2.152650 12 H 2.800188 3.099719 2.162263 3.060907 2.500252 13 H 2.781750 2.529433 2.170511 2.520060 3.066501 14 H 3.472615 3.722392 2.160053 2.480516 2.491681 15 C 2.546831 2.867500 3.905649 4.223511 4.139651 16 H 2.757815 2.664433 4.245397 4.555474 4.704114 17 H 2.819143 3.335032 4.131068 4.675224 4.182636 18 H 3.490220 3.797117 4.721096 4.877068 4.871652 19 O 2.511281 3.373106 2.909821 3.011960 2.647132 20 O 2.973351 3.990235 3.350712 3.782165 2.783153 21 O 1.418549 1.946928 2.459121 3.369484 2.781061 22 O 2.350423 3.198591 2.768249 3.796220 2.532597 23 H 2.516788 3.490284 3.047675 3.936881 2.636346 11 12 13 14 15 11 C 0.000000 12 H 1.088192 0.000000 13 H 1.091623 1.764308 0.000000 14 H 1.089456 1.764795 1.763619 0.000000 15 C 5.069753 5.192378 5.252674 5.991422 0.000000 16 H 5.196035 5.308191 5.163262 6.195491 1.089325 17 H 5.189631 5.095628 5.502108 6.120541 1.086165 18 H 6.000297 6.195677 6.195160 6.861423 1.089353 19 O 4.399172 4.732116 4.953080 4.978064 2.431809 20 O 4.670330 4.727793 5.386614 5.243372 2.810820 21 O 2.942127 2.654999 3.257026 3.957664 2.775355 22 O 3.226254 2.696770 3.909697 4.015006 3.522250 23 H 3.864640 3.514378 4.576381 4.602077 3.071955 16 17 18 19 20 16 H 0.000000 17 H 1.757372 0.000000 18 H 1.771798 1.774875 0.000000 19 O 3.378399 2.715546 2.664085 0.000000 20 O 3.823085 2.563762 3.124689 1.296091 0.000000 21 O 2.887659 2.533424 3.842573 3.281293 3.204934 22 O 3.951537 2.968330 4.458924 3.355252 2.782458 23 H 3.729218 2.432821 3.864267 2.724047 1.927562 21 22 23 21 O 0.000000 22 O 1.421720 0.000000 23 H 1.891198 0.971012 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.985997 2.443281 -0.626879 2 6 0 -1.534170 1.866969 0.115907 3 1 0 -1.406487 2.340863 1.087951 4 1 0 -2.591775 1.894241 -0.141684 5 6 0 -1.049951 0.426780 0.183188 6 6 0 0.466229 0.372033 0.515165 7 1 0 0.584507 1.068581 1.351630 8 6 0 1.389827 0.805955 -0.616107 9 1 0 1.050162 1.776316 -0.980639 10 1 0 1.299650 0.109385 -1.447557 11 6 0 2.842432 0.898603 -0.170506 12 1 0 3.207736 -0.072417 0.157875 13 1 0 2.957625 1.601252 0.656933 14 1 0 3.472170 1.240842 -0.991005 15 6 0 -1.877332 -0.389109 1.159166 16 1 0 -1.703891 -0.023206 2.170433 17 1 0 -1.602738 -1.439719 1.135244 18 1 0 -2.936451 -0.287612 0.925381 19 8 0 -1.329246 -0.058830 -1.186940 20 8 0 -1.088111 -1.318565 -1.373412 21 8 0 0.860031 -0.845632 1.127124 22 8 0 1.172558 -1.841767 0.162070 23 1 0 0.311411 -2.020843 -0.249294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6822722 1.1005339 0.9452633 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.2666572385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.2499132938 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000868 0.000814 -0.002170 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.182377940 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000076777 -0.000000041 0.000114452 2 6 0.000001766 0.000093927 -0.000101906 3 1 -0.000034932 -0.000041054 -0.000043879 4 1 0.000077905 -0.000013856 0.000012439 5 6 0.000142244 -0.000044603 0.000122932 6 6 -0.000136788 0.000126530 -0.000243520 7 1 -0.000011421 0.000022415 -0.000022146 8 6 -0.000001292 -0.000028914 0.000034628 9 1 0.000056416 -0.000110063 0.000072058 10 1 -0.000002668 0.000071047 0.000060043 11 6 0.000095875 0.000032086 -0.000000154 12 1 -0.000021872 0.000103245 -0.000050630 13 1 -0.000025389 -0.000052940 -0.000080217 14 1 -0.000032907 -0.000023441 0.000078475 15 6 -0.000059668 0.000001122 0.000003026 16 1 0.000002443 -0.000042036 -0.000106422 17 1 -0.000017487 0.000065673 -0.000044579 18 1 0.000068715 -0.000013618 0.000036256 19 8 0.000044115 -0.000175334 0.000096739 20 8 0.000003815 0.000129000 0.000064520 21 8 -0.000011063 -0.000043216 0.000024910 22 8 -0.000330455 -0.000161783 -0.000175063 23 1 0.000269426 0.000105852 0.000148037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330455 RMS 0.000094900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321048 RMS 0.000069180 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 DE= -7.59D-06 DEPred=-6.25D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 3.0000D-01 1.9166D-01 Trust test= 1.21D+00 RLast= 6.39D-02 DXMaxT set to 1.92D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00102 0.00324 0.00331 0.00400 0.00472 Eigenvalues --- 0.00772 0.01440 0.03584 0.03861 0.04087 Eigenvalues --- 0.04757 0.04856 0.05128 0.05486 0.05509 Eigenvalues --- 0.05554 0.05562 0.05716 0.05786 0.06565 Eigenvalues --- 0.07767 0.08272 0.09025 0.12188 0.15657 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16023 0.16030 0.16237 0.16732 0.17316 Eigenvalues --- 0.19819 0.21210 0.21906 0.24363 0.27216 Eigenvalues --- 0.28543 0.28961 0.29246 0.29610 0.30268 Eigenvalues --- 0.32894 0.33833 0.33968 0.34153 0.34201 Eigenvalues --- 0.34228 0.34274 0.34308 0.34359 0.34426 Eigenvalues --- 0.34630 0.35174 0.35773 0.37754 0.39739 Eigenvalues --- 0.52138 0.53658 0.61090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.08560808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21622 -0.13891 -0.05489 -0.02242 Iteration 1 RMS(Cart)= 0.00785938 RMS(Int)= 0.00004517 Iteration 2 RMS(Cart)= 0.00004816 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 -0.00012 0.00006 -0.00034 -0.00028 2.05628 R2 2.05776 -0.00006 0.00003 -0.00020 -0.00017 2.05759 R3 2.05765 -0.00008 0.00004 -0.00022 -0.00018 2.05748 R4 2.87409 0.00005 -0.00022 0.00006 -0.00015 2.87394 R5 2.93487 -0.00019 0.00007 -0.00028 -0.00021 2.93465 R6 2.86763 -0.00008 -0.00001 -0.00020 -0.00022 2.86742 R7 2.79722 -0.00014 -0.00027 -0.00088 -0.00115 2.79608 R8 2.06909 0.00000 -0.00003 -0.00006 -0.00008 2.06901 R9 2.87903 -0.00004 -0.00001 -0.00005 -0.00006 2.87896 R10 2.68067 0.00006 -0.00014 0.00001 -0.00012 2.68055 R11 2.06132 -0.00014 0.00004 -0.00044 -0.00040 2.06092 R12 2.05681 -0.00009 0.00001 -0.00031 -0.00030 2.05651 R13 2.87661 0.00000 -0.00008 -0.00005 -0.00013 2.87648 R14 2.05638 -0.00012 0.00007 -0.00032 -0.00025 2.05613 R15 2.06287 -0.00010 0.00004 -0.00030 -0.00026 2.06261 R16 2.05877 -0.00008 0.00004 -0.00025 -0.00021 2.05856 R17 2.05853 -0.00011 0.00001 -0.00038 -0.00037 2.05815 R18 2.05255 -0.00007 0.00008 -0.00014 -0.00006 2.05249 R19 2.05858 -0.00008 0.00005 -0.00020 -0.00015 2.05843 R20 2.44926 -0.00013 0.00036 -0.00013 0.00022 2.44948 R21 2.68666 0.00005 0.00024 0.00007 0.00032 2.68698 R22 1.83495 -0.00032 0.00020 -0.00054 -0.00033 1.83461 A1 1.89626 -0.00003 0.00005 -0.00007 -0.00003 1.89623 A2 1.89074 -0.00002 0.00011 0.00006 0.00017 1.89091 A3 1.95119 0.00010 0.00023 0.00111 0.00134 1.95253 A4 1.89038 0.00000 0.00003 -0.00025 -0.00022 1.89015 A5 1.91270 -0.00002 -0.00034 -0.00056 -0.00090 1.91180 A6 1.92135 -0.00003 -0.00008 -0.00031 -0.00039 1.92096 A7 1.93227 0.00005 -0.00028 0.00041 0.00013 1.93240 A8 1.94334 -0.00005 -0.00012 -0.00026 -0.00038 1.94296 A9 1.78200 0.00007 0.00022 0.00090 0.00112 1.78312 A10 1.95611 0.00003 0.00001 0.00014 0.00015 1.95626 A11 1.95034 -0.00007 0.00021 -0.00009 0.00012 1.95045 A12 1.89236 -0.00004 -0.00001 -0.00108 -0.00109 1.89127 A13 1.81969 0.00001 -0.00007 -0.00028 -0.00034 1.81935 A14 2.00762 0.00014 -0.00016 0.00052 0.00036 2.00798 A15 1.97522 -0.00021 -0.00002 -0.00078 -0.00080 1.97442 A16 1.89715 -0.00008 0.00007 -0.00049 -0.00043 1.89672 A17 1.75842 0.00006 0.00005 0.00041 0.00046 1.75887 A18 1.97852 0.00006 0.00015 0.00053 0.00068 1.97920 A19 1.88888 -0.00004 0.00019 -0.00025 -0.00005 1.88882 A20 1.91211 -0.00004 -0.00006 0.00018 0.00012 1.91223 A21 1.95894 0.00012 -0.00029 0.00044 0.00015 1.95909 A22 1.86318 0.00002 -0.00005 -0.00021 -0.00026 1.86292 A23 1.91859 -0.00006 0.00034 -0.00041 -0.00007 1.91853 A24 1.91945 -0.00001 -0.00012 0.00021 0.00009 1.91954 A25 1.93304 0.00002 -0.00022 -0.00006 -0.00028 1.93275 A26 1.94095 -0.00003 0.00011 -0.00012 -0.00001 1.94094 A27 1.92863 0.00003 0.00001 0.00027 0.00028 1.92891 A28 1.88620 0.00001 0.00005 0.00014 0.00018 1.88639 A29 1.88971 -0.00002 0.00003 -0.00014 -0.00012 1.88960 A30 1.88353 -0.00001 0.00004 -0.00009 -0.00006 1.88348 A31 1.90674 -0.00002 0.00022 0.00013 0.00034 1.90708 A32 1.94771 -0.00005 -0.00021 -0.00052 -0.00073 1.94698 A33 1.91982 0.00004 -0.00010 0.00026 0.00017 1.91998 A34 1.88084 0.00003 -0.00007 0.00000 -0.00007 1.88076 A35 1.89941 0.00000 0.00018 0.00026 0.00044 1.89986 A36 1.90836 0.00000 -0.00001 -0.00011 -0.00012 1.90824 A37 2.00086 -0.00014 -0.00029 -0.00040 -0.00069 2.00017 A38 1.94941 -0.00003 0.00004 0.00063 0.00067 1.95008 A39 1.79449 -0.00009 -0.00007 -0.00011 -0.00018 1.79431 D1 1.01468 -0.00004 -0.00538 -0.01038 -0.01577 0.99891 D2 -3.08001 0.00001 -0.00567 -0.01009 -0.01576 -3.09577 D3 -1.06380 -0.00002 -0.00562 -0.01096 -0.01658 -1.08038 D4 -1.08877 -0.00005 -0.00536 -0.01063 -0.01600 -1.10477 D5 1.09973 0.00000 -0.00565 -0.01034 -0.01599 1.08374 D6 3.11593 -0.00003 -0.00560 -0.01121 -0.01681 3.09912 D7 3.11703 -0.00002 -0.00514 -0.00980 -0.01493 3.10210 D8 -0.97765 0.00003 -0.00542 -0.00950 -0.01493 -0.99258 D9 1.03855 0.00000 -0.00537 -0.01037 -0.01575 1.02281 D10 0.81567 -0.00002 -0.00158 -0.00496 -0.00654 0.80913 D11 -1.26004 -0.00001 -0.00153 -0.00445 -0.00598 -1.26602 D12 2.71022 -0.00003 -0.00157 -0.00496 -0.00653 2.70369 D13 -1.36562 -0.00002 -0.00122 -0.00503 -0.00625 -1.37187 D14 2.84186 -0.00001 -0.00117 -0.00452 -0.00569 2.83617 D15 0.52893 -0.00003 -0.00121 -0.00503 -0.00624 0.52269 D16 2.78938 0.00005 -0.00136 -0.00367 -0.00503 2.78435 D17 0.71367 0.00006 -0.00131 -0.00315 -0.00446 0.70921 D18 -1.59926 0.00004 -0.00135 -0.00366 -0.00501 -1.60427 D19 -1.16601 -0.00003 -0.00175 -0.00564 -0.00739 -1.17339 D20 3.03913 -0.00002 -0.00167 -0.00539 -0.00706 3.03207 D21 0.91785 -0.00001 -0.00145 -0.00508 -0.00653 0.91132 D22 1.00916 0.00003 -0.00220 -0.00519 -0.00739 1.00176 D23 -1.06889 0.00004 -0.00212 -0.00495 -0.00707 -1.07596 D24 3.09302 0.00004 -0.00190 -0.00464 -0.00654 3.08648 D25 -3.11304 -0.00006 -0.00194 -0.00599 -0.00792 -3.12096 D26 1.09210 -0.00005 -0.00186 -0.00574 -0.00760 1.08450 D27 -1.02918 -0.00005 -0.00164 -0.00543 -0.00707 -1.03625 D28 -3.06070 0.00003 -0.00257 0.00195 -0.00063 -3.06133 D29 1.15681 -0.00004 -0.00247 0.00100 -0.00147 1.15534 D30 -1.00763 -0.00001 -0.00261 0.00165 -0.00096 -1.00860 D31 0.89389 0.00005 -0.00108 -0.00399 -0.00507 0.88882 D32 -1.13138 0.00006 -0.00109 -0.00370 -0.00479 -1.13617 D33 3.01422 0.00002 -0.00070 -0.00439 -0.00509 3.00913 D34 -1.13813 0.00000 -0.00095 -0.00361 -0.00456 -1.14268 D35 3.11979 0.00001 -0.00096 -0.00332 -0.00428 3.11551 D36 0.98221 -0.00003 -0.00057 -0.00401 -0.00458 0.97763 D37 -3.07792 -0.00006 -0.00112 -0.00409 -0.00521 -3.08313 D38 1.17999 -0.00004 -0.00114 -0.00380 -0.00493 1.17506 D39 -0.95759 -0.00009 -0.00075 -0.00449 -0.00524 -0.96282 D40 1.51078 -0.00005 0.00113 -0.00387 -0.00274 1.50804 D41 -2.83977 -0.00008 0.00107 -0.00426 -0.00318 -2.84296 D42 -0.81621 -0.00011 0.00124 -0.00438 -0.00314 -0.81935 D43 1.07885 0.00001 -0.00089 -0.00027 -0.00117 1.07769 D44 -1.01888 0.00001 -0.00088 -0.00033 -0.00121 -1.02008 D45 -3.11031 0.00002 -0.00100 -0.00031 -0.00131 -3.11162 D46 -3.10111 0.00000 -0.00060 -0.00058 -0.00118 -3.10229 D47 1.08435 0.00000 -0.00059 -0.00063 -0.00122 1.08313 D48 -1.00708 0.00001 -0.00071 -0.00062 -0.00133 -1.00841 D49 -1.05457 -0.00001 -0.00053 -0.00095 -0.00149 -1.05605 D50 3.13089 -0.00002 -0.00052 -0.00100 -0.00152 3.12937 D51 1.03946 -0.00001 -0.00064 -0.00099 -0.00163 1.03782 D52 -1.17101 0.00003 0.00196 0.00754 0.00950 -1.16150 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030367 0.001800 NO RMS Displacement 0.007859 0.001200 NO Predicted change in Energy=-2.991010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.914344 2.459144 -0.712478 2 6 0 -1.485841 1.921201 0.041211 3 1 0 -1.363620 2.427123 0.997586 4 1 0 -2.538457 1.960528 -0.234240 5 6 0 -1.033822 0.474788 0.169541 6 6 0 0.480275 0.400206 0.506600 7 1 0 0.614061 1.133261 1.308770 8 6 0 1.415147 0.757844 -0.641923 9 1 0 1.095866 1.714847 -1.056165 10 1 0 1.313037 0.022290 -1.437434 11 6 0 2.868193 0.844214 -0.196732 12 1 0 3.212635 -0.115641 0.182623 13 1 0 2.995599 1.586271 0.593495 14 1 0 3.506902 1.130555 -1.031436 15 6 0 -1.880465 -0.280562 1.177042 16 1 0 -1.694718 0.118209 2.173373 17 1 0 -1.633889 -1.338226 1.192234 18 1 0 -2.936979 -0.159923 0.940938 19 8 0 -1.322680 -0.062910 -1.178316 20 8 0 -1.108120 -1.334499 -1.309397 21 8 0 0.843512 -0.795883 1.177069 22 8 0 1.129357 -1.846213 0.262265 23 1 0 0.265312 -2.016984 -0.146126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088135 0.000000 3 H 1.768387 1.088829 0.000000 4 H 1.764957 1.088770 1.765035 0.000000 5 C 2.174833 1.520821 2.146168 2.152762 0.000000 6 C 2.769537 2.528957 2.783776 3.477958 1.552952 7 H 2.859970 2.576265 2.383723 3.606053 2.108779 8 C 2.885468 3.199344 3.632634 4.152546 2.595390 9 H 2.170954 2.812832 3.282423 3.734196 2.752394 10 H 3.380094 3.691337 4.344771 4.476432 2.880082 11 C 4.145066 4.491561 4.673353 5.520817 3.936541 12 H 4.945976 5.122929 5.298295 6.128565 4.287328 13 H 4.213683 4.527748 4.457927 5.608118 4.201353 14 H 4.627558 5.167511 5.433231 6.153920 4.742421 15 C 3.465496 2.508704 2.762407 2.728948 1.517371 16 H 3.796985 2.800093 2.612123 3.146845 2.139924 17 H 4.308792 3.459860 3.780051 3.706056 2.166333 18 H 3.699236 2.691911 3.028444 2.456863 2.149399 19 O 2.597017 2.334644 3.307037 2.542379 1.479621 20 O 3.845203 3.544911 4.420097 3.749537 2.338012 21 O 4.153991 3.754810 3.910424 4.585554 2.480746 22 O 4.864456 4.591463 5.001703 5.309487 3.174113 23 H 4.663481 4.314038 4.869454 4.867184 2.827777 6 7 8 9 10 6 C 0.000000 7 H 1.094872 0.000000 8 C 1.523482 2.141934 0.000000 9 H 2.132948 2.482599 1.090593 0.000000 10 H 2.148390 3.043757 1.088257 1.748507 0.000000 11 C 2.528630 2.726022 1.522168 2.153548 2.152536 12 H 2.799438 3.095247 2.161901 3.060391 2.500417 13 H 2.782294 2.527560 2.170341 2.519305 3.066224 14 H 3.472670 3.720900 2.160109 2.480948 2.491211 15 C 2.546769 2.870350 3.904866 4.222252 4.138316 16 H 2.754678 2.666145 4.243382 4.557030 4.700396 17 H 2.821688 3.342918 4.129680 4.672056 4.177383 18 H 3.489988 3.797039 4.721096 4.875143 4.873652 19 O 2.510789 3.371556 2.908101 3.004114 2.649793 20 O 2.971539 3.988802 3.345190 3.770967 2.778358 21 O 1.418484 1.947200 2.459586 3.369685 2.779476 22 O 2.351043 3.199682 2.771343 3.797436 2.532592 23 H 2.512979 3.487462 3.044274 3.929956 2.631320 11 12 13 14 15 11 C 0.000000 12 H 1.088060 0.000000 13 H 1.091485 1.764208 0.000000 14 H 1.089344 1.764522 1.763380 0.000000 15 C 5.069727 5.191892 5.253722 5.991023 0.000000 16 H 5.192749 5.300933 5.162393 6.192939 1.089126 17 H 5.192399 5.099296 5.508478 6.121055 1.086132 18 H 6.000217 6.196350 6.193980 6.861428 1.089275 19 O 4.398840 4.735401 4.950419 4.977027 2.430269 20 O 4.668606 4.730821 5.384460 5.239483 2.808857 21 O 2.945604 2.657893 3.262928 3.960089 2.772293 22 O 3.236144 2.709477 3.921035 4.023373 3.513845 23 H 3.868334 3.522768 4.580934 4.604203 3.061093 16 17 18 19 20 16 H 0.000000 17 H 1.757139 0.000000 18 H 1.771854 1.774709 0.000000 19 O 3.377135 2.709758 2.665823 0.000000 20 O 3.818919 2.556287 3.128635 1.296209 0.000000 21 O 2.875900 2.536115 3.840874 3.282906 3.206475 22 O 3.935313 2.959463 4.454128 3.356774 2.781776 23 H 3.712256 2.420512 3.858114 2.721312 1.924916 21 22 23 21 O 0.000000 22 O 1.421888 0.000000 23 H 1.891096 0.970835 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.974472 2.453461 -0.604359 2 6 0 -1.532379 1.868268 0.123877 3 1 0 -1.419041 2.331187 1.102861 4 1 0 -2.586228 1.897456 -0.148099 5 6 0 -1.048627 0.427664 0.183388 6 6 0 0.467501 0.370475 0.514665 7 1 0 0.587096 1.067728 1.350297 8 6 0 1.391729 0.802139 -0.616912 9 1 0 1.050704 1.770352 -0.985230 10 1 0 1.303872 0.102771 -1.446049 11 6 0 2.843556 0.899262 -0.169967 12 1 0 3.209717 -0.069608 0.163337 13 1 0 2.956549 1.605927 0.654167 14 1 0 3.473962 1.238475 -0.991060 15 6 0 -1.876292 -0.392610 1.155261 16 1 0 -1.697015 -0.037187 2.169031 17 1 0 -1.606670 -1.444164 1.120322 18 1 0 -2.935722 -0.284157 0.926422 19 8 0 -1.328761 -0.052216 -1.187932 20 8 0 -1.086816 -1.311227 -1.379014 21 8 0 0.858270 -0.847595 1.127612 22 8 0 1.164870 -1.847209 0.164006 23 1 0 0.303825 -2.017453 -0.250891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6807302 1.1009928 0.9458160 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.3207545474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.3040057004 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000199 0.000596 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.182379622 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000017157 0.000009797 0.000015866 2 6 -0.000027213 0.000036410 -0.000052497 3 1 0.000006923 0.000016006 -0.000004255 4 1 0.000008210 -0.000003731 0.000013108 5 6 0.000078636 0.000005502 0.000200943 6 6 -0.000169334 0.000066819 -0.000215157 7 1 0.000023355 -0.000015163 0.000047083 8 6 -0.000011184 -0.000057881 0.000080471 9 1 0.000005418 0.000013182 -0.000002192 10 1 -0.000018485 -0.000021674 -0.000003580 11 6 0.000025548 -0.000025223 -0.000011287 12 1 0.000020958 0.000003977 0.000009156 13 1 -0.000012078 -0.000008164 -0.000005795 14 1 -0.000009397 -0.000007481 0.000012337 15 6 -0.000033917 -0.000012915 0.000074343 16 1 -0.000010793 -0.000006087 -0.000012811 17 1 -0.000047106 0.000037790 0.000022793 18 1 0.000015390 -0.000009588 0.000014013 19 8 0.000070018 -0.000279629 -0.000166826 20 8 -0.000013571 0.000232221 -0.000053059 21 8 0.000132341 -0.000019798 0.000115094 22 8 -0.000113765 0.000084460 -0.000092315 23 1 0.000097205 -0.000038831 0.000014567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279629 RMS 0.000076059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224406 RMS 0.000054272 Search for a local minimum. Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 DE= -1.68D-06 DEPred=-2.99D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 3.2233D-01 1.7466D-01 Trust test= 5.62D-01 RLast= 5.82D-02 DXMaxT set to 1.92D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00098 0.00323 0.00331 0.00399 0.00483 Eigenvalues --- 0.00804 0.01495 0.03586 0.03912 0.04039 Eigenvalues --- 0.04810 0.04928 0.05126 0.05479 0.05509 Eigenvalues --- 0.05556 0.05565 0.05708 0.05795 0.06802 Eigenvalues --- 0.07801 0.08272 0.09139 0.12184 0.15659 Eigenvalues --- 0.15977 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16015 0.16124 0.16217 0.16747 0.18057 Eigenvalues --- 0.20346 0.21233 0.21990 0.24059 0.27360 Eigenvalues --- 0.28846 0.29074 0.29496 0.29967 0.30275 Eigenvalues --- 0.33455 0.33903 0.34033 0.34159 0.34190 Eigenvalues --- 0.34214 0.34257 0.34303 0.34357 0.34427 Eigenvalues --- 0.34660 0.34805 0.36235 0.38131 0.39903 Eigenvalues --- 0.51556 0.52865 0.61338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.46069990D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68153 0.42574 -0.15612 0.03310 0.01576 Iteration 1 RMS(Cart)= 0.00163563 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 -0.00002 0.00001 -0.00007 -0.00006 2.05622 R2 2.05759 0.00000 0.00001 -0.00003 -0.00001 2.05758 R3 2.05748 -0.00001 0.00000 -0.00004 -0.00004 2.05743 R4 2.87394 0.00007 -0.00002 0.00020 0.00018 2.87411 R5 2.93465 -0.00004 -0.00011 -0.00005 -0.00015 2.93450 R6 2.86742 0.00010 -0.00005 0.00025 0.00020 2.86761 R7 2.79608 0.00021 0.00031 0.00018 0.00049 2.79657 R8 2.06901 0.00003 -0.00001 0.00007 0.00006 2.06907 R9 2.87896 -0.00008 -0.00007 -0.00016 -0.00023 2.87873 R10 2.68055 0.00003 -0.00003 0.00017 0.00014 2.68069 R11 2.06092 0.00001 0.00003 -0.00003 0.00000 2.06093 R12 2.05651 0.00002 0.00004 -0.00002 0.00002 2.05653 R13 2.87648 0.00002 -0.00004 0.00009 0.00006 2.87654 R14 2.05613 0.00001 0.00002 -0.00005 -0.00003 2.05610 R15 2.06261 -0.00001 0.00002 -0.00006 -0.00005 2.06256 R16 2.05856 -0.00002 0.00001 -0.00007 -0.00006 2.05850 R17 2.05815 -0.00002 0.00005 -0.00010 -0.00005 2.05810 R18 2.05249 -0.00005 -0.00004 -0.00007 -0.00012 2.05238 R19 2.05843 -0.00002 -0.00001 -0.00006 -0.00007 2.05836 R20 2.44948 -0.00022 -0.00011 -0.00024 -0.00035 2.44913 R21 2.68698 0.00001 -0.00010 0.00006 -0.00004 2.68694 R22 1.83461 -0.00009 -0.00002 -0.00019 -0.00021 1.83441 A1 1.89623 -0.00002 0.00001 -0.00011 -0.00010 1.89613 A2 1.89091 0.00000 -0.00004 0.00002 -0.00002 1.89089 A3 1.95253 0.00003 -0.00034 0.00040 0.00006 1.95259 A4 1.89015 0.00000 0.00006 -0.00010 -0.00004 1.89012 A5 1.91180 0.00001 0.00026 -0.00015 0.00011 1.91191 A6 1.92096 -0.00001 0.00005 -0.00007 -0.00002 1.92094 A7 1.93240 0.00004 -0.00003 0.00009 0.00006 1.93246 A8 1.94296 -0.00007 0.00001 -0.00015 -0.00014 1.94283 A9 1.78312 -0.00002 -0.00020 -0.00028 -0.00049 1.78263 A10 1.95626 0.00003 -0.00013 0.00048 0.00036 1.95661 A11 1.95045 -0.00007 -0.00008 -0.00023 -0.00032 1.95014 A12 1.89127 0.00008 0.00044 0.00001 0.00045 1.89173 A13 1.81935 -0.00002 0.00006 0.00015 0.00020 1.81955 A14 2.00798 0.00002 -0.00005 0.00022 0.00017 2.00815 A15 1.97442 0.00013 0.00016 0.00031 0.00047 1.97489 A16 1.89672 0.00004 0.00022 -0.00004 0.00018 1.89690 A17 1.75887 -0.00001 -0.00010 -0.00019 -0.00030 1.75857 A18 1.97920 -0.00017 -0.00024 -0.00046 -0.00071 1.97849 A19 1.88882 0.00001 0.00007 -0.00008 -0.00002 1.88881 A20 1.91223 -0.00002 -0.00011 -0.00003 -0.00014 1.91209 A21 1.95909 0.00001 -0.00004 0.00015 0.00011 1.95920 A22 1.86292 0.00000 0.00011 -0.00004 0.00007 1.86299 A23 1.91853 0.00000 0.00002 -0.00008 -0.00007 1.91846 A24 1.91954 0.00000 -0.00003 0.00007 0.00004 1.91958 A25 1.93275 0.00003 0.00004 0.00021 0.00025 1.93300 A26 1.94094 -0.00002 -0.00001 -0.00013 -0.00015 1.94079 A27 1.92891 0.00000 -0.00004 -0.00001 -0.00005 1.92886 A28 1.88639 -0.00001 -0.00004 0.00001 -0.00003 1.88636 A29 1.88960 -0.00001 0.00003 -0.00005 -0.00002 1.88958 A30 1.88348 0.00001 0.00002 -0.00003 0.00000 1.88347 A31 1.90708 0.00000 -0.00011 0.00001 -0.00010 1.90698 A32 1.94698 0.00006 0.00016 0.00017 0.00032 1.94730 A33 1.91998 0.00000 -0.00005 0.00008 0.00003 1.92001 A34 1.88076 -0.00002 0.00004 -0.00004 0.00000 1.88077 A35 1.89986 -0.00001 -0.00010 -0.00005 -0.00015 1.89970 A36 1.90824 -0.00003 0.00005 -0.00017 -0.00011 1.90813 A37 2.00017 0.00016 0.00034 0.00005 0.00038 2.00056 A38 1.95008 -0.00019 -0.00024 -0.00030 -0.00054 1.94954 A39 1.79431 0.00011 0.00024 -0.00006 0.00018 1.79449 D1 0.99891 -0.00003 0.00440 -0.00232 0.00208 1.00099 D2 -3.09577 -0.00001 0.00422 -0.00173 0.00249 -3.09328 D3 -1.08038 0.00005 0.00462 -0.00193 0.00269 -1.07769 D4 -1.10477 -0.00003 0.00443 -0.00233 0.00209 -1.10268 D5 1.08374 -0.00001 0.00424 -0.00175 0.00250 1.08623 D6 3.09912 0.00005 0.00465 -0.00195 0.00270 3.10183 D7 3.10210 -0.00003 0.00416 -0.00207 0.00209 3.10418 D8 -0.99258 -0.00001 0.00398 -0.00149 0.00249 -0.99009 D9 1.02281 0.00005 0.00438 -0.00169 0.00270 1.02550 D10 0.80913 0.00001 0.00129 -0.00001 0.00128 0.81041 D11 -1.26602 -0.00005 0.00101 -0.00018 0.00083 -1.26519 D12 2.70369 0.00004 0.00126 -0.00003 0.00123 2.70493 D13 -1.37187 0.00004 0.00139 -0.00024 0.00115 -1.37072 D14 2.83617 -0.00001 0.00111 -0.00041 0.00070 2.83687 D15 0.52269 0.00008 0.00137 -0.00026 0.00111 0.52380 D16 2.78435 -0.00004 0.00097 -0.00044 0.00054 2.78489 D17 0.70921 -0.00009 0.00069 -0.00061 0.00008 0.70929 D18 -1.60427 0.00000 0.00095 -0.00046 0.00049 -1.60378 D19 -1.17339 -0.00001 0.00216 -0.00198 0.00018 -1.17321 D20 3.03207 -0.00002 0.00208 -0.00204 0.00004 3.03211 D21 0.91132 -0.00002 0.00194 -0.00199 -0.00005 0.91127 D22 1.00176 0.00002 0.00203 -0.00161 0.00042 1.00218 D23 -1.07596 0.00001 0.00195 -0.00167 0.00028 -1.07568 D24 3.08648 0.00001 0.00181 -0.00162 0.00019 3.08666 D25 -3.12096 0.00001 0.00215 -0.00157 0.00058 -3.12038 D26 1.08450 0.00000 0.00207 -0.00163 0.00044 1.08494 D27 -1.03625 -0.00001 0.00193 -0.00158 0.00035 -1.03590 D28 -3.06133 -0.00002 -0.00098 -0.00083 -0.00182 -3.06315 D29 1.15534 -0.00002 -0.00079 -0.00067 -0.00146 1.15388 D30 -1.00860 -0.00007 -0.00088 -0.00114 -0.00202 -1.01062 D31 0.88882 -0.00001 0.00188 -0.00022 0.00167 0.89049 D32 -1.13617 0.00000 0.00178 -0.00011 0.00167 -1.13451 D33 3.00913 0.00000 0.00192 -0.00028 0.00164 3.01077 D34 -1.14268 -0.00003 0.00169 -0.00051 0.00118 -1.14150 D35 3.11551 -0.00002 0.00158 -0.00040 0.00118 3.11669 D36 0.97763 -0.00002 0.00173 -0.00057 0.00116 0.97878 D37 -3.08313 0.00005 0.00182 0.00000 0.00181 -3.08132 D38 1.17506 0.00005 0.00171 0.00010 0.00181 1.17687 D39 -0.96282 0.00005 0.00186 -0.00007 0.00178 -0.96104 D40 1.50804 0.00002 0.00128 -0.00015 0.00113 1.50917 D41 -2.84296 0.00004 0.00135 0.00003 0.00138 -2.84157 D42 -0.81935 0.00002 0.00145 -0.00032 0.00112 -0.81823 D43 1.07769 -0.00001 0.00017 -0.00008 0.00008 1.07777 D44 -1.02008 -0.00001 0.00020 -0.00015 0.00005 -1.02003 D45 -3.11162 -0.00001 0.00021 -0.00002 0.00019 -3.11144 D46 -3.10229 0.00000 0.00023 -0.00015 0.00009 -3.10220 D47 1.08313 0.00000 0.00027 -0.00021 0.00006 1.08319 D48 -1.00841 0.00001 0.00028 -0.00008 0.00019 -1.00822 D49 -1.05605 0.00001 0.00036 -0.00020 0.00015 -1.05590 D50 3.12937 0.00001 0.00039 -0.00027 0.00013 3.12949 D51 1.03782 0.00001 0.00040 -0.00014 0.00026 1.03808 D52 -1.16150 -0.00003 -0.00153 -0.00050 -0.00203 -1.16353 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005372 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-8.107766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.916503 2.458000 -0.714922 2 6 0 -1.486418 1.921017 0.040605 3 1 0 -1.362250 2.428279 0.996011 4 1 0 -2.539574 1.959998 -0.232726 5 6 0 -1.034152 0.474669 0.169898 6 6 0 0.479896 0.400452 0.506880 7 1 0 0.613644 1.133066 1.309504 8 6 0 1.414762 0.758429 -0.641380 9 1 0 1.096349 1.716246 -1.054413 10 1 0 1.311580 0.023828 -1.437644 11 6 0 2.868083 0.842856 -0.196607 12 1 0 3.211971 -0.117672 0.181501 13 1 0 2.996340 1.583866 0.594429 14 1 0 3.506690 1.129687 -1.031180 15 6 0 -1.881144 -0.280145 1.177666 16 1 0 -1.695843 0.119477 2.173711 17 1 0 -1.634716 -1.337764 1.193912 18 1 0 -2.937560 -0.159724 0.941179 19 8 0 -1.322521 -0.063213 -1.178275 20 8 0 -1.106004 -1.334188 -1.310253 21 8 0 0.844220 -0.795722 1.176764 22 8 0 1.131957 -1.844512 0.260822 23 1 0 0.268154 -2.017289 -0.146979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088105 0.000000 3 H 1.768294 1.088822 0.000000 4 H 1.764902 1.088746 1.764986 0.000000 5 C 2.174937 1.520915 2.146323 2.152813 0.000000 6 C 2.770602 2.529016 2.782954 3.477989 1.552871 7 H 2.862709 2.577059 2.383278 3.606256 2.108892 8 C 2.885957 3.198993 3.630598 4.153016 2.595356 9 H 2.171872 2.812770 3.279624 3.735575 2.753087 10 H 3.378147 3.689625 4.342053 4.475709 2.879220 11 C 4.147341 4.492257 4.672432 5.521962 3.936665 12 H 4.947925 5.123569 5.297999 6.129321 4.287257 13 H 4.217683 4.529405 4.457758 5.609992 4.201835 14 H 4.629155 5.167789 5.431613 6.155019 4.742456 15 C 3.465524 2.508751 2.763659 2.727815 1.517476 16 H 3.797402 2.799919 2.613203 3.144891 2.139922 17 H 4.308979 3.460023 3.781069 3.705307 2.166609 18 H 3.698624 2.691901 3.030242 2.455538 2.149486 19 O 2.595392 2.334459 3.307058 2.543357 1.479880 20 O 3.843308 3.544840 4.420484 3.750713 2.338370 21 O 4.155157 3.755449 3.910929 4.585926 2.481120 22 O 4.864141 4.591687 5.001831 5.310181 3.174727 23 H 4.664137 4.315549 4.871110 4.869240 2.829534 6 7 8 9 10 6 C 0.000000 7 H 1.094906 0.000000 8 C 1.523359 2.141983 0.000000 9 H 2.132830 2.482178 1.090595 0.000000 10 H 2.148189 3.043739 1.088266 1.748562 0.000000 11 C 2.528646 2.726736 1.522199 2.153528 2.152599 12 H 2.799742 3.096456 2.162093 3.060490 2.500629 13 H 2.782197 2.528200 2.170243 2.519160 3.066179 14 H 3.472591 3.721361 2.160078 2.480793 2.491314 15 C 2.547092 2.870281 3.905196 4.222939 4.138325 16 H 2.755198 2.666074 4.243685 4.557060 4.700599 17 H 2.822231 3.342676 4.130573 4.673398 4.178478 18 H 3.490189 3.797107 4.721251 4.875866 4.873159 19 O 2.510665 3.371775 2.907933 3.005453 2.648270 20 O 2.970863 3.988441 3.343756 3.771069 2.775815 21 O 1.418559 1.947051 2.458974 3.369229 2.779428 22 O 2.350657 3.199117 2.769341 3.796065 2.531353 23 H 2.513530 3.487899 3.043641 3.930474 2.630724 11 12 13 14 15 11 C 0.000000 12 H 1.088044 0.000000 13 H 1.091459 1.764153 0.000000 14 H 1.089313 1.764472 1.763332 0.000000 15 C 5.070001 5.192164 5.254003 5.991275 0.000000 16 H 5.193372 5.302055 5.162863 6.193400 1.089101 17 H 5.192672 5.099409 5.508355 6.121552 1.086070 18 H 6.000435 6.196420 6.194474 6.861570 1.089240 19 O 4.398385 4.734298 4.950546 4.976537 2.430962 20 O 4.666165 4.727595 5.382572 5.236937 2.810976 21 O 2.943996 2.656416 3.260855 3.958657 2.773703 22 O 3.231922 2.704576 3.916758 4.019264 3.516621 23 H 3.865555 3.518878 4.578318 4.601454 3.064610 16 17 18 19 20 16 H 0.000000 17 H 1.757070 0.000000 18 H 1.771708 1.774558 0.000000 19 O 3.377656 2.710943 2.666412 0.000000 20 O 3.820871 2.559373 3.130960 1.296023 0.000000 21 O 2.878092 2.537562 3.842116 3.282917 3.206022 22 O 3.938636 2.963431 4.456721 3.356856 2.781578 23 H 3.716000 2.425006 3.861508 2.722541 1.925654 21 22 23 21 O 0.000000 22 O 1.421866 0.000000 23 H 1.891130 0.970725 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.979416 2.450784 -0.608592 2 6 0 -1.535284 1.866409 0.121812 3 1 0 -1.420718 2.331545 1.099594 4 1 0 -2.589637 1.893836 -0.148291 5 6 0 -1.049770 0.426384 0.183371 6 6 0 0.466295 0.371396 0.514930 7 1 0 0.584956 1.068886 1.350541 8 6 0 1.390277 0.803592 -0.616480 9 1 0 1.049152 1.771968 -0.984284 10 1 0 1.302232 0.104525 -1.445863 11 6 0 2.842230 0.900644 -0.169821 12 1 0 3.208810 -0.068235 0.162943 13 1 0 2.955185 1.606929 0.654609 14 1 0 3.472327 1.240444 -0.990867 15 6 0 -1.877120 -0.393585 1.155933 16 1 0 -1.698889 -0.036426 2.169250 17 1 0 -1.606524 -1.444885 1.122823 18 1 0 -2.936517 -0.286610 0.926416 19 8 0 -1.328629 -0.054889 -1.188000 20 8 0 -1.083371 -1.313073 -1.379041 21 8 0 0.859318 -0.845872 1.128199 22 8 0 1.169024 -1.844185 0.164271 23 1 0 0.308533 -2.017651 -0.250185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6814582 1.1006897 0.9459555 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.3271939303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.3104462498 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000124 -0.000632 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.182380401 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000003438 -0.000000109 0.000001542 2 6 -0.000007509 0.000015689 0.000000218 3 1 0.000001532 0.000011761 0.000009503 4 1 -0.000003052 -0.000005783 0.000001877 5 6 0.000059299 0.000014314 0.000087641 6 6 -0.000075211 0.000070797 -0.000065392 7 1 -0.000002202 0.000010466 0.000011967 8 6 0.000001596 -0.000009512 0.000008798 9 1 0.000008383 0.000015777 -0.000008691 10 1 0.000000192 0.000004983 -0.000004704 11 6 0.000001529 -0.000005588 -0.000000092 12 1 0.000005916 0.000000307 0.000001321 13 1 -0.000001453 0.000005367 0.000007492 14 1 -0.000001371 0.000002342 -0.000005817 15 6 0.000011374 0.000009300 -0.000011954 16 1 0.000004136 0.000003083 0.000006201 17 1 0.000001565 -0.000012354 -0.000003977 18 1 -0.000001734 -0.000002128 -0.000000628 19 8 0.000014368 -0.000110918 -0.000073607 20 8 -0.000017009 0.000065442 0.000006130 21 8 0.000009116 -0.000062778 0.000033688 22 8 -0.000028570 -0.000008646 0.000004061 23 1 0.000015667 -0.000011811 -0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110918 RMS 0.000028901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084852 RMS 0.000017183 Search for a local minimum. Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 DE= -7.79D-07 DEPred=-8.11D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.03D-02 DXMaxT set to 1.92D-01 ITU= 0 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00116 0.00318 0.00331 0.00394 0.00489 Eigenvalues --- 0.00853 0.01508 0.03585 0.03909 0.04079 Eigenvalues --- 0.04824 0.04900 0.05181 0.05481 0.05503 Eigenvalues --- 0.05555 0.05562 0.05707 0.05798 0.06955 Eigenvalues --- 0.07858 0.08301 0.09158 0.12167 0.15699 Eigenvalues --- 0.15815 0.15995 0.16000 0.16001 0.16007 Eigenvalues --- 0.16020 0.16133 0.16208 0.16871 0.18304 Eigenvalues --- 0.20338 0.20986 0.22050 0.24454 0.25338 Eigenvalues --- 0.28704 0.29012 0.29195 0.30174 0.32259 Eigenvalues --- 0.33517 0.33801 0.33975 0.34157 0.34192 Eigenvalues --- 0.34239 0.34263 0.34301 0.34399 0.34430 Eigenvalues --- 0.34769 0.35057 0.35662 0.38199 0.41687 Eigenvalues --- 0.51055 0.52683 0.60323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.86590040D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94048 0.04157 -0.00842 0.01356 0.01281 Iteration 1 RMS(Cart)= 0.00059885 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00000 0.00000 -0.00001 -0.00001 2.05622 R2 2.05758 0.00001 0.00001 0.00003 0.00004 2.05761 R3 2.05743 0.00000 0.00001 -0.00001 0.00000 2.05743 R4 2.87411 0.00002 0.00004 0.00002 0.00006 2.87418 R5 2.93450 -0.00007 0.00003 -0.00035 -0.00032 2.93418 R6 2.86761 -0.00001 0.00001 -0.00005 -0.00004 2.86757 R7 2.79657 0.00008 0.00003 0.00030 0.00033 2.79690 R8 2.06907 0.00002 0.00001 0.00004 0.00005 2.06912 R9 2.87873 0.00002 0.00004 -0.00004 -0.00001 2.87872 R10 2.68069 0.00008 0.00001 0.00021 0.00022 2.68091 R11 2.06093 0.00001 0.00001 0.00004 0.00004 2.06097 R12 2.05653 0.00000 0.00001 -0.00001 0.00000 2.05653 R13 2.87654 0.00000 0.00002 -0.00002 0.00001 2.87655 R14 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 R15 2.06256 0.00001 0.00001 0.00001 0.00002 2.06257 R16 2.05850 0.00000 0.00001 0.00000 0.00000 2.05851 R17 2.05810 0.00001 0.00001 0.00001 0.00002 2.05812 R18 2.05238 0.00001 0.00000 0.00001 0.00001 2.05239 R19 2.05836 0.00000 0.00001 -0.00001 -0.00001 2.05836 R20 2.44913 -0.00007 -0.00002 -0.00011 -0.00013 2.44900 R21 2.68694 0.00001 -0.00003 0.00009 0.00005 2.68699 R22 1.83441 -0.00001 0.00000 -0.00005 -0.00005 1.83436 A1 1.89613 0.00000 0.00000 -0.00003 -0.00003 1.89610 A2 1.89089 0.00001 -0.00002 0.00006 0.00004 1.89093 A3 1.95259 0.00000 -0.00005 0.00002 -0.00003 1.95255 A4 1.89012 0.00000 0.00000 0.00001 0.00001 1.89012 A5 1.91191 0.00001 0.00006 0.00002 0.00008 1.91199 A6 1.92094 -0.00001 0.00002 -0.00008 -0.00006 1.92088 A7 1.93246 0.00001 0.00004 0.00003 0.00007 1.93253 A8 1.94283 0.00000 0.00003 0.00000 0.00002 1.94285 A9 1.78263 0.00001 0.00000 0.00004 0.00004 1.78267 A10 1.95661 -0.00001 -0.00003 -0.00005 -0.00008 1.95653 A11 1.95014 0.00000 -0.00002 -0.00009 -0.00010 1.95003 A12 1.89173 0.00000 -0.00001 0.00007 0.00006 1.89179 A13 1.81955 0.00000 0.00001 0.00002 0.00003 1.81958 A14 2.00815 0.00002 0.00001 0.00011 0.00012 2.00827 A15 1.97489 -0.00004 -0.00002 -0.00013 -0.00015 1.97474 A16 1.89690 -0.00001 0.00000 0.00004 0.00004 1.89693 A17 1.75857 0.00000 0.00001 -0.00006 -0.00005 1.75852 A18 1.97849 0.00002 0.00000 0.00001 0.00001 1.97850 A19 1.88881 0.00001 -0.00002 0.00007 0.00005 1.88886 A20 1.91209 0.00000 0.00001 0.00001 0.00002 1.91211 A21 1.95920 0.00001 0.00003 0.00000 0.00004 1.95923 A22 1.86299 0.00000 0.00000 -0.00001 -0.00001 1.86298 A23 1.91846 -0.00001 -0.00004 -0.00009 -0.00012 1.91833 A24 1.91958 0.00000 0.00001 0.00002 0.00002 1.91960 A25 1.93300 0.00001 0.00002 0.00008 0.00010 1.93310 A26 1.94079 0.00000 0.00000 -0.00004 -0.00004 1.94075 A27 1.92886 -0.00001 0.00000 -0.00009 -0.00008 1.92878 A28 1.88636 0.00000 -0.00001 0.00001 0.00000 1.88636 A29 1.88958 0.00000 0.00000 0.00001 0.00001 1.88959 A30 1.88347 0.00000 -0.00001 0.00002 0.00001 1.88349 A31 1.90698 0.00000 -0.00002 -0.00002 -0.00004 1.90694 A32 1.94730 0.00000 0.00002 0.00000 0.00002 1.94732 A33 1.92001 0.00000 0.00001 0.00000 0.00001 1.92003 A34 1.88077 0.00000 0.00000 0.00002 0.00003 1.88079 A35 1.89970 0.00000 -0.00002 0.00002 0.00000 1.89970 A36 1.90813 0.00000 0.00001 -0.00002 -0.00002 1.90811 A37 2.00056 0.00000 0.00004 0.00002 0.00006 2.00062 A38 1.94954 0.00004 0.00001 0.00001 0.00002 1.94956 A39 1.79449 0.00003 0.00001 0.00015 0.00015 1.79464 D1 1.00099 0.00000 0.00085 -0.00009 0.00075 1.00174 D2 -3.09328 0.00000 0.00085 -0.00014 0.00072 -3.09257 D3 -1.07769 0.00000 0.00085 -0.00003 0.00082 -1.07687 D4 -1.10268 0.00000 0.00084 -0.00009 0.00075 -1.10192 D5 1.08623 0.00000 0.00085 -0.00013 0.00072 1.08695 D6 3.10183 0.00000 0.00084 -0.00003 0.00082 3.10265 D7 3.10418 0.00000 0.00080 -0.00007 0.00073 3.10492 D8 -0.99009 0.00000 0.00080 -0.00011 0.00070 -0.98939 D9 1.02550 0.00000 0.00080 0.00000 0.00080 1.02630 D10 0.81041 0.00000 0.00006 0.00053 0.00059 0.81100 D11 -1.26519 0.00000 0.00005 0.00040 0.00046 -1.26473 D12 2.70493 -0.00001 0.00007 0.00041 0.00048 2.70541 D13 -1.37072 0.00000 0.00002 0.00054 0.00056 -1.37015 D14 2.83687 0.00000 0.00001 0.00042 0.00043 2.83730 D15 0.52380 -0.00001 0.00003 0.00043 0.00045 0.52425 D16 2.78489 0.00001 0.00008 0.00055 0.00062 2.78551 D17 0.70929 0.00001 0.00007 0.00043 0.00049 0.70978 D18 -1.60378 0.00000 0.00008 0.00043 0.00051 -1.60327 D19 -1.17321 0.00000 0.00034 -0.00029 0.00005 -1.17317 D20 3.03211 0.00000 0.00033 -0.00031 0.00003 3.03214 D21 0.91127 0.00000 0.00030 -0.00028 0.00003 0.91130 D22 1.00218 0.00000 0.00039 -0.00029 0.00010 1.00228 D23 -1.07568 0.00000 0.00038 -0.00030 0.00008 -1.07560 D24 3.08666 0.00001 0.00035 -0.00027 0.00008 3.08674 D25 -3.12038 -0.00001 0.00034 -0.00038 -0.00005 -3.12043 D26 1.08494 -0.00001 0.00033 -0.00040 -0.00006 1.08488 D27 -1.03590 -0.00001 0.00030 -0.00037 -0.00007 -1.03597 D28 -3.06315 0.00001 0.00038 0.00064 0.00103 -3.06212 D29 1.15388 0.00000 0.00034 0.00062 0.00096 1.15485 D30 -1.01062 0.00001 0.00041 0.00069 0.00110 -1.00952 D31 0.89049 0.00001 0.00015 0.00052 0.00066 0.89115 D32 -1.13451 0.00001 0.00015 0.00048 0.00063 -1.13388 D33 3.01077 0.00001 0.00011 0.00046 0.00056 3.01133 D34 -1.14150 0.00000 0.00013 0.00040 0.00053 -1.14097 D35 3.11669 0.00000 0.00013 0.00037 0.00050 3.11719 D36 0.97878 0.00000 0.00009 0.00034 0.00043 0.97921 D37 -3.08132 -0.00001 0.00012 0.00045 0.00057 -3.08075 D38 1.17687 -0.00001 0.00012 0.00041 0.00054 1.17741 D39 -0.96104 -0.00001 0.00008 0.00039 0.00047 -0.96057 D40 1.50917 0.00000 -0.00018 0.00004 -0.00014 1.50903 D41 -2.84157 -0.00001 -0.00017 -0.00002 -0.00019 -2.84177 D42 -0.81823 -0.00001 -0.00017 0.00000 -0.00018 -0.81840 D43 1.07777 0.00000 0.00012 0.00007 0.00020 1.07796 D44 -1.02003 0.00000 0.00013 0.00003 0.00015 -1.01987 D45 -3.11144 0.00000 0.00013 0.00008 0.00022 -3.11122 D46 -3.10220 0.00000 0.00010 0.00010 0.00020 -3.10200 D47 1.08319 0.00000 0.00010 0.00005 0.00015 1.08334 D48 -1.00822 0.00001 0.00011 0.00011 0.00022 -1.00800 D49 -1.05590 0.00000 0.00008 0.00005 0.00013 -1.05577 D50 3.12949 -0.00001 0.00008 0.00000 0.00009 3.12958 D51 1.03808 0.00000 0.00009 0.00006 0.00015 1.03824 D52 -1.16353 0.00000 -0.00016 -0.00062 -0.00078 -1.16431 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-7.092518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.917154 2.457587 -0.715955 2 6 0 -1.486522 1.920944 0.040220 3 1 0 -1.361742 2.428732 0.995289 4 1 0 -2.539869 1.959669 -0.232410 5 6 0 -1.034066 0.474651 0.169854 6 6 0 0.479816 0.400594 0.506838 7 1 0 0.613429 1.132954 1.309754 8 6 0 1.414812 0.758952 -0.641191 9 1 0 1.096797 1.717174 -1.053652 10 1 0 1.311384 0.024895 -1.437928 11 6 0 2.868167 0.842686 -0.196390 12 1 0 3.211931 -0.118171 0.180995 13 1 0 2.996588 1.583106 0.595183 14 1 0 3.506748 1.130028 -1.030810 15 6 0 -1.880913 -0.280044 1.177800 16 1 0 -1.695645 0.119892 2.173737 17 1 0 -1.634329 -1.337629 1.194312 18 1 0 -2.937351 -0.159856 0.941312 19 8 0 -1.322277 -0.063669 -1.178370 20 8 0 -1.106741 -1.334802 -1.309747 21 8 0 0.844130 -0.795858 1.176482 22 8 0 1.131823 -1.844473 0.260281 23 1 0 0.267947 -2.017722 -0.147105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088102 0.000000 3 H 1.768290 1.088842 0.000000 4 H 1.764921 1.088745 1.765007 0.000000 5 C 2.174940 1.520949 2.146427 2.152797 0.000000 6 C 2.770914 2.528969 2.782672 3.477888 1.552702 7 H 2.863710 2.577293 2.383113 3.606247 2.108785 8 C 2.886003 3.198795 3.629805 4.153111 2.595309 9 H 2.172153 2.812760 3.278550 3.736119 2.753436 10 H 3.377220 3.688930 4.341035 4.475352 2.878955 11 C 4.148073 4.492432 4.672021 5.522301 3.936625 12 H 4.948574 5.123795 5.297950 6.129562 4.287197 13 H 4.219144 4.529945 4.457602 5.610621 4.201875 14 H 4.629520 5.167727 5.430830 6.155269 4.742374 15 C 3.465511 2.508781 2.764112 2.727495 1.517454 16 H 3.797524 2.799896 2.613613 3.144366 2.139880 17 H 4.308959 3.460069 3.781454 3.705093 2.166607 18 H 3.698478 2.691951 3.030882 2.455199 2.149474 19 O 2.595127 2.334658 3.307328 2.543868 1.480055 20 O 3.843273 3.544930 4.420680 3.750740 2.338509 21 O 4.155519 3.755535 3.911098 4.585777 2.480950 22 O 4.864058 4.591571 5.001839 5.309949 3.174522 23 H 4.664380 4.315825 4.871540 4.869368 2.829775 6 7 8 9 10 6 C 0.000000 7 H 1.094932 0.000000 8 C 1.523354 2.142026 0.000000 9 H 2.132880 2.482065 1.090618 0.000000 10 H 2.148201 3.043795 1.088268 1.748578 0.000000 11 C 2.528675 2.727008 1.522202 2.153458 2.152620 12 H 2.799954 3.097035 2.162168 3.060496 2.500691 13 H 2.782136 2.528379 2.170222 2.519095 3.066182 14 H 3.472572 3.721498 2.160023 2.480550 2.491323 15 C 2.546861 2.869793 3.905130 4.223152 4.138330 16 H 2.754992 2.665442 4.243485 4.556872 4.700572 17 H 2.821994 3.342083 4.130615 4.673779 4.178801 18 H 3.489972 3.796728 4.721213 4.876215 4.873055 19 O 2.510579 3.371887 2.908079 3.006472 2.647901 20 O 2.971320 3.988808 3.344997 3.773026 2.777145 21 O 1.418677 1.947126 2.459074 3.369372 2.779766 22 O 2.350793 3.199249 2.769577 3.796442 2.531934 23 H 2.514117 3.488345 3.044559 3.931700 2.631970 11 12 13 14 15 11 C 0.000000 12 H 1.088044 0.000000 13 H 1.091468 1.764162 0.000000 14 H 1.089315 1.764480 1.763348 0.000000 15 C 5.069782 5.192002 5.253645 5.991090 0.000000 16 H 5.193103 5.302075 5.162352 6.193093 1.089111 17 H 5.192331 5.099032 5.507725 6.121370 1.086077 18 H 6.000292 6.196248 6.194300 6.861449 1.089235 19 O 4.398362 4.733908 4.950753 4.976562 2.431138 20 O 4.667003 4.727941 5.383331 5.238080 2.810649 21 O 2.943863 2.656452 3.260437 3.958625 2.773432 22 O 3.231758 2.704302 3.916351 4.019308 3.516512 23 H 3.865942 3.518946 4.578475 4.602076 3.064718 16 17 18 19 20 16 H 0.000000 17 H 1.757100 0.000000 18 H 1.771712 1.774549 0.000000 19 O 3.377828 2.711083 2.666603 0.000000 20 O 3.820682 2.559037 3.130319 1.295954 0.000000 21 O 2.878120 2.537044 3.841797 3.282491 3.205884 22 O 3.938861 2.963259 4.456447 3.356127 2.781352 23 H 3.716369 2.424990 3.861380 2.722249 1.925586 21 22 23 21 O 0.000000 22 O 1.421895 0.000000 23 H 1.891249 0.970701 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.979532 2.450549 -0.610081 2 6 0 -1.534943 1.866771 0.121143 3 1 0 -1.419626 2.332648 1.098505 4 1 0 -2.589488 1.894070 -0.148219 5 6 0 -1.049540 0.426701 0.183327 6 6 0 0.466363 0.371620 0.514823 7 1 0 0.585088 1.068994 1.350557 8 6 0 1.390494 0.803750 -0.616482 9 1 0 1.049944 1.772505 -0.983886 10 1 0 1.301997 0.105082 -1.446156 11 6 0 2.842543 0.899899 -0.169929 12 1 0 3.208818 -0.069284 0.162285 13 1 0 2.955871 1.605727 0.654852 14 1 0 3.472629 1.239892 -0.990906 15 6 0 -1.876866 -0.392771 1.156295 16 1 0 -1.698544 -0.035114 2.169431 17 1 0 -1.606338 -1.444110 1.123663 18 1 0 -2.936269 -0.285855 0.926802 19 8 0 -1.328408 -0.055240 -1.187996 20 8 0 -1.084402 -1.313725 -1.378186 21 8 0 0.859159 -0.845866 1.128080 22 8 0 1.168552 -1.844266 0.164099 23 1 0 0.307939 -2.018132 -0.249879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6814472 1.1007601 0.9458877 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.3239002879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.3071529256 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 -0.000042 0.000103 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -537.182380464 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000002890 0.000000130 -0.000001537 2 6 -0.000005722 -0.000004732 -0.000005945 3 1 0.000000311 -0.000002141 0.000001728 4 1 -0.000002086 0.000000272 -0.000000876 5 6 0.000018096 0.000013645 0.000045451 6 6 -0.000021088 0.000024457 -0.000019116 7 1 0.000003535 -0.000001646 -0.000000271 8 6 0.000004412 -0.000008320 0.000006450 9 1 0.000000699 0.000002112 0.000000033 10 1 0.000000813 0.000000025 -0.000002924 11 6 0.000002493 0.000001753 0.000000430 12 1 -0.000000500 0.000000558 0.000000256 13 1 0.000001089 0.000001428 0.000003683 14 1 0.000002444 0.000002400 -0.000001968 15 6 -0.000003286 0.000002189 -0.000012721 16 1 0.000002233 -0.000000459 0.000000881 17 1 0.000000135 -0.000002337 -0.000001334 18 1 -0.000004933 -0.000000311 -0.000000096 19 8 -0.000006111 -0.000026075 -0.000022069 20 8 -0.000005752 0.000018209 -0.000001847 21 8 0.000009113 -0.000039204 -0.000007273 22 8 0.000010708 0.000011293 0.000017606 23 1 -0.000009492 0.000006755 0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045451 RMS 0.000011069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026475 RMS 0.000005626 Search for a local minimum. Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 DE= -6.37D-08 DEPred=-7.09D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 3.86D-03 DXMaxT set to 1.92D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00119 0.00325 0.00335 0.00385 0.00483 Eigenvalues --- 0.00856 0.01517 0.03547 0.03846 0.04075 Eigenvalues --- 0.04811 0.04856 0.05287 0.05484 0.05500 Eigenvalues --- 0.05558 0.05566 0.05710 0.05799 0.06948 Eigenvalues --- 0.07904 0.08316 0.09151 0.12157 0.15538 Eigenvalues --- 0.15723 0.15996 0.16000 0.16005 0.16013 Eigenvalues --- 0.16072 0.16135 0.16248 0.17019 0.18261 Eigenvalues --- 0.19957 0.20667 0.22027 0.23592 0.24814 Eigenvalues --- 0.28525 0.29052 0.29339 0.30144 0.31488 Eigenvalues --- 0.33584 0.33864 0.33970 0.34160 0.34201 Eigenvalues --- 0.34265 0.34276 0.34298 0.34385 0.34463 Eigenvalues --- 0.34808 0.35150 0.35650 0.39660 0.41810 Eigenvalues --- 0.51252 0.53416 0.58676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.87649421D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03501 0.01988 -0.02403 -0.04824 0.01738 Iteration 1 RMS(Cart)= 0.00015114 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00000 -0.00001 0.00001 0.00000 2.05622 R2 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R3 2.05743 0.00000 -0.00001 0.00001 0.00000 2.05744 R4 2.87418 0.00000 0.00002 -0.00003 -0.00001 2.87417 R5 2.93418 0.00000 -0.00002 -0.00004 -0.00006 2.93412 R6 2.86757 0.00000 0.00001 -0.00003 -0.00002 2.86755 R7 2.79690 0.00003 0.00002 0.00012 0.00014 2.79704 R8 2.06912 0.00000 0.00001 0.00000 0.00000 2.06913 R9 2.87872 0.00000 -0.00001 0.00001 0.00001 2.87873 R10 2.68091 0.00003 0.00002 0.00007 0.00010 2.68101 R11 2.06097 0.00000 -0.00001 0.00002 0.00001 2.06098 R12 2.05653 0.00000 0.00000 0.00001 0.00001 2.05654 R13 2.87655 0.00001 0.00001 0.00001 0.00002 2.87656 R14 2.05610 0.00000 -0.00001 0.00001 0.00000 2.05610 R15 2.06257 0.00000 -0.00001 0.00002 0.00001 2.06258 R16 2.05851 0.00000 -0.00001 0.00002 0.00001 2.05852 R17 2.05812 0.00000 -0.00001 0.00001 0.00000 2.05813 R18 2.05239 0.00000 -0.00001 0.00001 0.00000 2.05239 R19 2.05836 0.00000 -0.00001 0.00002 0.00001 2.05837 R20 2.44900 -0.00002 -0.00003 -0.00002 -0.00005 2.44895 R21 2.68699 -0.00003 0.00000 -0.00005 -0.00005 2.68694 R22 1.83436 0.00001 -0.00002 0.00003 0.00000 1.83436 A1 1.89610 0.00000 -0.00001 0.00001 0.00000 1.89611 A2 1.89093 0.00000 0.00000 0.00002 0.00002 1.89095 A3 1.95255 0.00000 0.00003 -0.00003 0.00000 1.95255 A4 1.89012 0.00000 -0.00001 0.00002 0.00001 1.89013 A5 1.91199 0.00000 0.00000 -0.00002 -0.00002 1.91197 A6 1.92088 0.00000 -0.00001 0.00000 -0.00001 1.92087 A7 1.93253 0.00000 0.00002 0.00001 0.00003 1.93256 A8 1.94285 0.00000 -0.00001 0.00000 -0.00001 1.94284 A9 1.78267 0.00000 -0.00001 -0.00004 -0.00006 1.78262 A10 1.95653 0.00000 0.00003 0.00002 0.00005 1.95658 A11 1.95003 0.00000 -0.00002 0.00002 -0.00001 1.95003 A12 1.89179 0.00000 -0.00001 -0.00001 -0.00002 1.89176 A13 1.81958 0.00000 0.00001 0.00001 0.00001 1.81959 A14 2.00827 0.00001 0.00003 0.00004 0.00007 2.00834 A15 1.97474 0.00000 0.00000 -0.00002 -0.00001 1.97473 A16 1.89693 0.00000 -0.00001 -0.00002 -0.00003 1.89691 A17 1.75852 0.00000 -0.00001 -0.00003 -0.00004 1.75848 A18 1.97850 0.00000 -0.00002 0.00000 -0.00002 1.97848 A19 1.88886 0.00000 -0.00001 0.00000 -0.00001 1.88885 A20 1.91211 0.00000 0.00000 0.00002 0.00003 1.91214 A21 1.95923 0.00001 0.00002 0.00001 0.00003 1.95926 A22 1.86298 0.00000 0.00000 -0.00001 -0.00001 1.86297 A23 1.91833 0.00000 -0.00003 -0.00003 -0.00006 1.91828 A24 1.91960 0.00000 0.00001 0.00001 0.00002 1.91962 A25 1.93310 0.00000 0.00002 -0.00001 0.00001 1.93311 A26 1.94075 0.00000 -0.00001 0.00001 0.00000 1.94075 A27 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A28 1.88636 0.00000 0.00000 0.00000 0.00000 1.88636 A29 1.88959 0.00000 -0.00001 0.00001 0.00001 1.88959 A30 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A31 1.90694 0.00000 -0.00001 -0.00001 -0.00002 1.90692 A32 1.94732 0.00000 0.00001 -0.00002 -0.00001 1.94731 A33 1.92003 0.00000 0.00001 0.00001 0.00003 1.92005 A34 1.88079 0.00000 0.00000 -0.00001 -0.00001 1.88079 A35 1.89970 0.00000 -0.00001 0.00002 0.00001 1.89971 A36 1.90811 0.00000 -0.00001 0.00000 -0.00001 1.90810 A37 2.00062 0.00001 0.00001 0.00004 0.00004 2.00066 A38 1.94956 0.00000 -0.00001 0.00001 0.00000 1.94955 A39 1.79464 -0.00002 0.00000 -0.00006 -0.00006 1.79458 D1 1.00174 0.00000 -0.00006 -0.00014 -0.00020 1.00154 D2 -3.09257 0.00000 -0.00001 -0.00010 -0.00011 -3.09268 D3 -1.07687 0.00000 -0.00003 -0.00014 -0.00017 -1.07705 D4 -1.10192 0.00000 -0.00006 -0.00013 -0.00019 -1.10211 D5 1.08695 0.00000 -0.00001 -0.00009 -0.00010 1.08685 D6 3.10265 0.00000 -0.00004 -0.00013 -0.00016 3.10248 D7 3.10492 0.00000 -0.00005 -0.00014 -0.00018 3.10473 D8 -0.98939 0.00000 0.00000 -0.00010 -0.00010 -0.98949 D9 1.02630 0.00000 -0.00002 -0.00014 -0.00016 1.02614 D10 0.81100 0.00000 0.00002 0.00001 0.00003 0.81103 D11 -1.26473 0.00000 0.00002 0.00000 0.00001 -1.26472 D12 2.70541 0.00000 0.00002 -0.00003 -0.00001 2.70539 D13 -1.37015 0.00000 -0.00001 -0.00002 -0.00002 -1.37018 D14 2.83730 0.00000 -0.00001 -0.00002 -0.00004 2.83726 D15 0.52425 0.00000 -0.00001 -0.00005 -0.00007 0.52419 D16 2.78551 0.00000 0.00001 -0.00003 -0.00002 2.78549 D17 0.70978 0.00000 0.00000 -0.00004 -0.00004 0.70974 D18 -1.60327 0.00000 0.00000 -0.00007 -0.00007 -1.60333 D19 -1.17317 0.00000 -0.00012 -0.00019 -0.00031 -1.17348 D20 3.03214 0.00000 -0.00013 -0.00016 -0.00029 3.03185 D21 0.91130 0.00000 -0.00013 -0.00017 -0.00030 0.91100 D22 1.00228 0.00000 -0.00008 -0.00016 -0.00024 1.00204 D23 -1.07560 0.00000 -0.00008 -0.00013 -0.00022 -1.07581 D24 3.08674 0.00000 -0.00008 -0.00014 -0.00022 3.08652 D25 -3.12043 0.00000 -0.00010 -0.00013 -0.00023 -3.12066 D26 1.08488 0.00000 -0.00010 -0.00011 -0.00021 1.08467 D27 -1.03597 0.00000 -0.00010 -0.00011 -0.00021 -1.03618 D28 -3.06212 0.00000 0.00012 -0.00015 -0.00004 -3.06215 D29 1.15485 0.00000 0.00011 -0.00015 -0.00004 1.15481 D30 -1.00952 0.00000 0.00010 -0.00018 -0.00008 -1.00960 D31 0.89115 0.00000 -0.00001 -0.00015 -0.00016 0.89099 D32 -1.13388 0.00000 0.00000 -0.00015 -0.00015 -1.13403 D33 3.01133 0.00000 -0.00004 -0.00018 -0.00022 3.01112 D34 -1.14097 0.00000 -0.00003 -0.00017 -0.00020 -1.14117 D35 3.11719 0.00000 -0.00002 -0.00017 -0.00019 3.11700 D36 0.97921 0.00000 -0.00006 -0.00020 -0.00026 0.97896 D37 -3.08075 0.00000 0.00000 -0.00012 -0.00013 -3.08088 D38 1.17741 0.00000 0.00001 -0.00013 -0.00012 1.17729 D39 -0.96057 0.00000 -0.00003 -0.00016 -0.00018 -0.96075 D40 1.50903 0.00000 -0.00011 0.00008 -0.00003 1.50901 D41 -2.84177 0.00000 -0.00010 0.00007 -0.00004 -2.84180 D42 -0.81840 0.00000 -0.00013 0.00003 -0.00010 -0.81850 D43 1.07796 0.00000 0.00003 0.00010 0.00013 1.07809 D44 -1.01987 0.00000 0.00002 0.00010 0.00013 -1.01975 D45 -3.11122 0.00000 0.00004 0.00010 0.00014 -3.11108 D46 -3.10200 0.00000 0.00001 0.00009 0.00010 -3.10190 D47 1.08334 0.00000 0.00001 0.00009 0.00010 1.08344 D48 -1.00800 0.00000 0.00002 0.00008 0.00010 -1.00789 D49 -1.05577 0.00000 0.00000 0.00006 0.00006 -1.05571 D50 3.12958 0.00000 -0.00001 0.00007 0.00006 3.12964 D51 1.03824 0.00000 0.00001 0.00006 0.00007 1.03830 D52 -1.16431 0.00000 -0.00004 0.00022 0.00018 -1.16413 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-9.610903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5209 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5527 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4801 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5234 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4187 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.088 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0861 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.296 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4219 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9707 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6387 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3423 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.8731 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2961 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.549 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0583 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7259 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.3171 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1396 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1008 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7287 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.3914 -DE/DX = 0.0 ! ! A13 A(5,6,7) 104.2542 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0653 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.1441 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6864 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.7556 -DE/DX = 0.0 ! ! A18 A(8,6,21) 113.3596 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.2236 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.5559 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2557 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.7409 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9124 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.985 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7585 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.1969 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.5109 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0805 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2654 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9158 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2594 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5732 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0094 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7615 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8449 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.3266 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.627 -DE/DX = 0.0 ! ! A38 A(6,21,22) 111.7013 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.8255 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.3957 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.191 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.7003 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.1355 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2779 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.7685 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.8985 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.6881 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.8025 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 46.4668 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -72.4637 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 155.0083 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -78.5041 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 162.5654 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 30.0375 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 159.5981 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 40.6676 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -91.8603 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.2175 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7287 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.2134 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.4265 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.6272 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8574 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.7873 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.1589 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.3564 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -175.4464 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.1678 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -57.8411 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 51.0591 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -64.9663 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 172.5366 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -65.3727 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 178.6019 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 56.1049 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) -176.5141 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 67.4605 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -55.0366 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 86.4613 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -162.8212 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -46.891 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 61.7627 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -58.4345 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -178.2596 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -177.7317 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 62.0711 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -57.754 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -60.4911 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 179.3117 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 59.4866 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -66.71 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.917154 2.457587 -0.715955 2 6 0 -1.486522 1.920944 0.040220 3 1 0 -1.361742 2.428732 0.995289 4 1 0 -2.539869 1.959669 -0.232410 5 6 0 -1.034066 0.474651 0.169854 6 6 0 0.479816 0.400594 0.506838 7 1 0 0.613429 1.132954 1.309754 8 6 0 1.414812 0.758952 -0.641191 9 1 0 1.096797 1.717174 -1.053652 10 1 0 1.311384 0.024895 -1.437928 11 6 0 2.868167 0.842686 -0.196390 12 1 0 3.211931 -0.118171 0.180995 13 1 0 2.996588 1.583106 0.595183 14 1 0 3.506748 1.130028 -1.030810 15 6 0 -1.880913 -0.280044 1.177800 16 1 0 -1.695645 0.119892 2.173737 17 1 0 -1.634329 -1.337629 1.194312 18 1 0 -2.937351 -0.159856 0.941312 19 8 0 -1.322277 -0.063669 -1.178370 20 8 0 -1.106741 -1.334802 -1.309747 21 8 0 0.844130 -0.795858 1.176482 22 8 0 1.131823 -1.844473 0.260281 23 1 0 0.267947 -2.017722 -0.147105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088102 0.000000 3 H 1.768290 1.088842 0.000000 4 H 1.764921 1.088745 1.765007 0.000000 5 C 2.174940 1.520949 2.146427 2.152797 0.000000 6 C 2.770914 2.528969 2.782672 3.477888 1.552702 7 H 2.863710 2.577293 2.383113 3.606247 2.108785 8 C 2.886003 3.198795 3.629805 4.153111 2.595309 9 H 2.172153 2.812760 3.278550 3.736119 2.753436 10 H 3.377220 3.688930 4.341035 4.475352 2.878955 11 C 4.148073 4.492432 4.672021 5.522301 3.936625 12 H 4.948574 5.123795 5.297950 6.129562 4.287197 13 H 4.219144 4.529945 4.457602 5.610621 4.201875 14 H 4.629520 5.167727 5.430830 6.155269 4.742374 15 C 3.465511 2.508781 2.764112 2.727495 1.517454 16 H 3.797524 2.799896 2.613613 3.144366 2.139880 17 H 4.308959 3.460069 3.781454 3.705093 2.166607 18 H 3.698478 2.691951 3.030882 2.455199 2.149474 19 O 2.595127 2.334658 3.307328 2.543868 1.480055 20 O 3.843273 3.544930 4.420680 3.750740 2.338509 21 O 4.155519 3.755535 3.911098 4.585777 2.480950 22 O 4.864058 4.591571 5.001839 5.309949 3.174522 23 H 4.664380 4.315825 4.871540 4.869368 2.829775 6 7 8 9 10 6 C 0.000000 7 H 1.094932 0.000000 8 C 1.523354 2.142026 0.000000 9 H 2.132880 2.482065 1.090618 0.000000 10 H 2.148201 3.043795 1.088268 1.748578 0.000000 11 C 2.528675 2.727008 1.522202 2.153458 2.152620 12 H 2.799954 3.097035 2.162168 3.060496 2.500691 13 H 2.782136 2.528379 2.170222 2.519095 3.066182 14 H 3.472572 3.721498 2.160023 2.480550 2.491323 15 C 2.546861 2.869793 3.905130 4.223152 4.138330 16 H 2.754992 2.665442 4.243485 4.556872 4.700572 17 H 2.821994 3.342083 4.130615 4.673779 4.178801 18 H 3.489972 3.796728 4.721213 4.876215 4.873055 19 O 2.510579 3.371887 2.908079 3.006472 2.647901 20 O 2.971320 3.988808 3.344997 3.773026 2.777145 21 O 1.418677 1.947126 2.459074 3.369372 2.779766 22 O 2.350793 3.199249 2.769577 3.796442 2.531934 23 H 2.514117 3.488345 3.044559 3.931700 2.631970 11 12 13 14 15 11 C 0.000000 12 H 1.088044 0.000000 13 H 1.091468 1.764162 0.000000 14 H 1.089315 1.764480 1.763348 0.000000 15 C 5.069782 5.192002 5.253645 5.991090 0.000000 16 H 5.193103 5.302075 5.162352 6.193093 1.089111 17 H 5.192331 5.099032 5.507725 6.121370 1.086077 18 H 6.000292 6.196248 6.194300 6.861449 1.089235 19 O 4.398362 4.733908 4.950753 4.976562 2.431138 20 O 4.667003 4.727941 5.383331 5.238080 2.810649 21 O 2.943863 2.656452 3.260437 3.958625 2.773432 22 O 3.231758 2.704302 3.916351 4.019308 3.516512 23 H 3.865942 3.518946 4.578475 4.602076 3.064718 16 17 18 19 20 16 H 0.000000 17 H 1.757100 0.000000 18 H 1.771712 1.774549 0.000000 19 O 3.377828 2.711083 2.666603 0.000000 20 O 3.820682 2.559037 3.130319 1.295954 0.000000 21 O 2.878120 2.537044 3.841797 3.282491 3.205884 22 O 3.938861 2.963259 4.456447 3.356127 2.781352 23 H 3.716369 2.424990 3.861380 2.722249 1.925586 21 22 23 21 O 0.000000 22 O 1.421895 0.000000 23 H 1.891249 0.970701 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.979532 2.450549 -0.610081 2 6 0 -1.534943 1.866771 0.121143 3 1 0 -1.419626 2.332648 1.098505 4 1 0 -2.589488 1.894070 -0.148219 5 6 0 -1.049540 0.426701 0.183327 6 6 0 0.466363 0.371620 0.514823 7 1 0 0.585088 1.068994 1.350557 8 6 0 1.390494 0.803750 -0.616482 9 1 0 1.049944 1.772505 -0.983886 10 1 0 1.301997 0.105082 -1.446156 11 6 0 2.842543 0.899899 -0.169929 12 1 0 3.208818 -0.069284 0.162285 13 1 0 2.955871 1.605727 0.654852 14 1 0 3.472629 1.239892 -0.990906 15 6 0 -1.876866 -0.392771 1.156295 16 1 0 -1.698544 -0.035114 2.169431 17 1 0 -1.606338 -1.444110 1.123663 18 1 0 -2.936269 -0.285855 0.926802 19 8 0 -1.328408 -0.055240 -1.187996 20 8 0 -1.084402 -1.313725 -1.378186 21 8 0 0.859159 -0.845866 1.128080 22 8 0 1.168552 -1.844266 0.164099 23 1 0 0.307939 -2.018132 -0.249879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6814472 1.1007601 0.9458877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38807 -19.34045 -19.31228 -19.29725 -10.37701 Alpha occ. eigenvalues -- -10.35761 -10.30210 -10.29425 -10.29134 -10.27305 Alpha occ. eigenvalues -- -1.32549 -1.23265 -1.02960 -0.99721 -0.89848 Alpha occ. eigenvalues -- -0.87758 -0.81624 -0.78812 -0.71008 -0.68921 Alpha occ. eigenvalues -- -0.63960 -0.62549 -0.60694 -0.59081 -0.57977 Alpha occ. eigenvalues -- -0.55872 -0.53122 -0.51168 -0.50679 -0.50073 Alpha occ. eigenvalues -- -0.49402 -0.48903 -0.47256 -0.45622 -0.44369 Alpha occ. eigenvalues -- -0.43014 -0.42752 -0.39019 -0.38194 -0.38119 Alpha occ. eigenvalues -- -0.34859 Alpha virt. eigenvalues -- 0.02534 0.03340 0.03726 0.04084 0.05248 Alpha virt. eigenvalues -- 0.05564 0.05627 0.05955 0.06512 0.07482 Alpha virt. eigenvalues -- 0.07755 0.08021 0.08957 0.09543 0.10522 Alpha virt. eigenvalues -- 0.10655 0.11032 0.11233 0.11797 0.12168 Alpha virt. eigenvalues -- 0.12513 0.13157 0.13539 0.13946 0.14116 Alpha virt. eigenvalues -- 0.14393 0.14659 0.15438 0.15513 0.16465 Alpha virt. eigenvalues -- 0.16631 0.17208 0.17321 0.17676 0.18217 Alpha virt. eigenvalues -- 0.19067 0.19825 0.20078 0.20286 0.21010 Alpha virt. eigenvalues -- 0.21538 0.21608 0.22249 0.22598 0.23623 Alpha virt. eigenvalues -- 0.23794 0.24053 0.24824 0.25300 0.25586 Alpha virt. eigenvalues -- 0.25620 0.26619 0.27119 0.27200 0.27622 Alpha virt. eigenvalues -- 0.28035 0.28606 0.28914 0.29267 0.29415 Alpha virt. eigenvalues -- 0.29934 0.30323 0.31214 0.31502 0.31827 Alpha virt. eigenvalues -- 0.32823 0.33396 0.33476 0.34138 0.34419 Alpha virt. eigenvalues -- 0.34721 0.35270 0.35554 0.36430 0.36543 Alpha virt. eigenvalues -- 0.37291 0.37686 0.38043 0.38287 0.38959 Alpha virt. eigenvalues -- 0.39114 0.39206 0.39842 0.40402 0.40814 Alpha virt. eigenvalues -- 0.41915 0.42058 0.42212 0.42720 0.43053 Alpha virt. eigenvalues -- 0.43720 0.44030 0.44467 0.44623 0.45121 Alpha virt. eigenvalues -- 0.45502 0.45857 0.46496 0.46723 0.47090 Alpha virt. eigenvalues -- 0.47683 0.48240 0.48387 0.48790 0.49330 Alpha virt. eigenvalues -- 0.49473 0.49757 0.50241 0.50890 0.50932 Alpha virt. eigenvalues -- 0.52384 0.53376 0.53443 0.53823 0.54043 Alpha virt. eigenvalues -- 0.54869 0.55229 0.56086 0.56640 0.56918 Alpha virt. eigenvalues -- 0.57132 0.57503 0.57814 0.58485 0.58953 Alpha virt. eigenvalues -- 0.59366 0.60093 0.60624 0.61152 0.61676 Alpha virt. eigenvalues -- 0.62690 0.62867 0.63397 0.64152 0.64548 Alpha virt. eigenvalues -- 0.64977 0.66310 0.66674 0.67409 0.67659 Alpha virt. eigenvalues -- 0.69091 0.69331 0.70003 0.70725 0.71152 Alpha virt. eigenvalues -- 0.71784 0.72155 0.73615 0.73760 0.74747 Alpha virt. eigenvalues -- 0.75776 0.76403 0.77088 0.77153 0.77887 Alpha virt. eigenvalues -- 0.78500 0.79053 0.79433 0.80440 0.80555 Alpha virt. eigenvalues -- 0.81424 0.81574 0.81918 0.82624 0.83356 Alpha virt. eigenvalues -- 0.83565 0.83848 0.84567 0.85762 0.86441 Alpha virt. eigenvalues -- 0.86936 0.87495 0.88328 0.88938 0.89113 Alpha virt. eigenvalues -- 0.89377 0.90513 0.90863 0.91116 0.91616 Alpha virt. eigenvalues -- 0.92301 0.92931 0.93297 0.93722 0.94181 Alpha virt. eigenvalues -- 0.94939 0.95435 0.96180 0.96828 0.97135 Alpha virt. eigenvalues -- 0.98078 0.98207 0.98972 0.99329 1.00008 Alpha virt. eigenvalues -- 1.00877 1.00918 1.01619 1.03575 1.04091 Alpha virt. eigenvalues -- 1.04461 1.04954 1.05676 1.06253 1.06941 Alpha virt. eigenvalues -- 1.06980 1.07830 1.08138 1.08749 1.08918 Alpha virt. eigenvalues -- 1.09523 1.09988 1.10972 1.11305 1.11685 Alpha virt. eigenvalues -- 1.12121 1.12560 1.13421 1.14471 1.14655 Alpha virt. eigenvalues -- 1.15344 1.15611 1.17400 1.18372 1.18431 Alpha virt. eigenvalues -- 1.18878 1.19810 1.20799 1.21149 1.21961 Alpha virt. eigenvalues -- 1.22925 1.23939 1.24460 1.25208 1.26277 Alpha virt. eigenvalues -- 1.26922 1.27501 1.27909 1.28020 1.29059 Alpha virt. eigenvalues -- 1.29687 1.30264 1.30566 1.31440 1.32098 Alpha virt. eigenvalues -- 1.32408 1.33878 1.34830 1.35358 1.35696 Alpha virt. eigenvalues -- 1.36700 1.36904 1.37943 1.38690 1.39557 Alpha virt. eigenvalues -- 1.39779 1.40100 1.40600 1.41561 1.42175 Alpha virt. eigenvalues -- 1.42620 1.43902 1.44096 1.44922 1.46930 Alpha virt. eigenvalues -- 1.47743 1.47860 1.48800 1.49114 1.49562 Alpha virt. eigenvalues -- 1.50375 1.51471 1.52172 1.52326 1.53107 Alpha virt. eigenvalues -- 1.54315 1.54528 1.55082 1.55733 1.56909 Alpha virt. eigenvalues -- 1.57247 1.58690 1.58822 1.59058 1.59767 Alpha virt. eigenvalues -- 1.60501 1.60963 1.61617 1.61861 1.62899 Alpha virt. eigenvalues -- 1.63169 1.63534 1.64028 1.64213 1.65068 Alpha virt. eigenvalues -- 1.65796 1.66554 1.67078 1.67486 1.68491 Alpha virt. eigenvalues -- 1.69578 1.70074 1.71215 1.71453 1.72397 Alpha virt. eigenvalues -- 1.72941 1.74094 1.74412 1.75052 1.75721 Alpha virt. eigenvalues -- 1.76469 1.76551 1.78554 1.78830 1.78965 Alpha virt. eigenvalues -- 1.79675 1.80259 1.80709 1.81447 1.82772 Alpha virt. eigenvalues -- 1.84476 1.84739 1.85780 1.86276 1.86695 Alpha virt. eigenvalues -- 1.87655 1.88053 1.88482 1.89811 1.90810 Alpha virt. eigenvalues -- 1.91188 1.92400 1.92931 1.94691 1.95454 Alpha virt. eigenvalues -- 1.96360 1.97072 1.98530 1.98622 2.00104 Alpha virt. eigenvalues -- 2.00611 2.01331 2.03039 2.03351 2.03974 Alpha virt. eigenvalues -- 2.04470 2.05091 2.06904 2.07158 2.07774 Alpha virt. eigenvalues -- 2.09952 2.10618 2.11459 2.12336 2.12687 Alpha virt. eigenvalues -- 2.13665 2.14779 2.14969 2.16391 2.16635 Alpha virt. eigenvalues -- 2.17439 2.19148 2.19454 2.20340 2.21473 Alpha virt. eigenvalues -- 2.22484 2.22938 2.23170 2.23956 2.24785 Alpha virt. eigenvalues -- 2.25328 2.27383 2.28356 2.30276 2.31648 Alpha virt. eigenvalues -- 2.32464 2.33179 2.34237 2.35521 2.35757 Alpha virt. eigenvalues -- 2.36157 2.37073 2.38041 2.38872 2.40129 Alpha virt. eigenvalues -- 2.42474 2.43301 2.44097 2.46298 2.47059 Alpha virt. eigenvalues -- 2.48629 2.49288 2.51620 2.52210 2.53362 Alpha virt. eigenvalues -- 2.55914 2.56603 2.58179 2.59329 2.61989 Alpha virt. eigenvalues -- 2.63585 2.64410 2.65308 2.65718 2.67427 Alpha virt. eigenvalues -- 2.69925 2.70769 2.70938 2.73051 2.73805 Alpha virt. eigenvalues -- 2.75211 2.77963 2.80046 2.81201 2.81768 Alpha virt. eigenvalues -- 2.83964 2.85321 2.87739 2.89456 2.90554 Alpha virt. eigenvalues -- 2.93647 2.95106 2.98076 3.00967 3.01900 Alpha virt. eigenvalues -- 3.03038 3.04610 3.05078 3.06304 3.09572 Alpha virt. eigenvalues -- 3.11313 3.12091 3.14874 3.16411 3.17495 Alpha virt. eigenvalues -- 3.20375 3.21937 3.23327 3.25673 3.27801 Alpha virt. eigenvalues -- 3.28333 3.28953 3.30187 3.31969 3.32913 Alpha virt. eigenvalues -- 3.32943 3.34315 3.35507 3.36615 3.39056 Alpha virt. eigenvalues -- 3.40322 3.40775 3.42208 3.42908 3.44718 Alpha virt. eigenvalues -- 3.45670 3.46874 3.47757 3.48256 3.50069 Alpha virt. eigenvalues -- 3.51648 3.52826 3.53881 3.54314 3.54722 Alpha virt. eigenvalues -- 3.56155 3.57985 3.59105 3.59383 3.60690 Alpha virt. eigenvalues -- 3.61651 3.61960 3.63688 3.64422 3.65555 Alpha virt. eigenvalues -- 3.67130 3.67324 3.68402 3.68987 3.70443 Alpha virt. eigenvalues -- 3.71767 3.72717 3.73321 3.73695 3.74552 Alpha virt. eigenvalues -- 3.75542 3.76660 3.77190 3.77706 3.79421 Alpha virt. eigenvalues -- 3.80279 3.81635 3.83118 3.83841 3.85299 Alpha virt. eigenvalues -- 3.87040 3.88208 3.88822 3.90277 3.90959 Alpha virt. eigenvalues -- 3.92370 3.93612 3.95343 3.96844 3.97671 Alpha virt. eigenvalues -- 3.99118 3.99677 4.02073 4.02710 4.03303 Alpha virt. eigenvalues -- 4.04559 4.05173 4.06369 4.06677 4.07989 Alpha virt. eigenvalues -- 4.08164 4.08941 4.11111 4.12382 4.12476 Alpha virt. eigenvalues -- 4.15009 4.15705 4.16505 4.17276 4.20120 Alpha virt. eigenvalues -- 4.20817 4.22085 4.22510 4.25288 4.26327 Alpha virt. eigenvalues -- 4.28065 4.28764 4.30085 4.32910 4.33411 Alpha virt. eigenvalues -- 4.36249 4.36909 4.37323 4.39139 4.40752 Alpha virt. eigenvalues -- 4.41930 4.44113 4.44604 4.45348 4.47821 Alpha virt. eigenvalues -- 4.48881 4.49373 4.51633 4.52695 4.53888 Alpha virt. eigenvalues -- 4.53930 4.55678 4.56582 4.58383 4.60213 Alpha virt. eigenvalues -- 4.61876 4.62178 4.63595 4.64141 4.65147 Alpha virt. eigenvalues -- 4.66195 4.67451 4.69042 4.71215 4.71840 Alpha virt. eigenvalues -- 4.73381 4.74389 4.75901 4.76080 4.76960 Alpha virt. eigenvalues -- 4.79848 4.80412 4.81798 4.82816 4.84042 Alpha virt. eigenvalues -- 4.86313 4.88733 4.89864 4.90943 4.91442 Alpha virt. eigenvalues -- 4.94103 4.96280 4.97046 4.99610 5.00077 Alpha virt. eigenvalues -- 5.00763 5.02682 5.04315 5.06357 5.06527 Alpha virt. eigenvalues -- 5.07928 5.10620 5.11048 5.12067 5.13890 Alpha virt. eigenvalues -- 5.14815 5.16207 5.16429 5.18355 5.19889 Alpha virt. eigenvalues -- 5.21047 5.21526 5.23718 5.24317 5.24879 Alpha virt. eigenvalues -- 5.26050 5.27831 5.29096 5.30581 5.30903 Alpha virt. eigenvalues -- 5.32568 5.35837 5.37662 5.38859 5.41277 Alpha virt. eigenvalues -- 5.42575 5.44051 5.47885 5.48375 5.48911 Alpha virt. eigenvalues -- 5.52147 5.53223 5.55128 5.56059 5.57106 Alpha virt. eigenvalues -- 5.58816 5.62037 5.65989 5.67455 5.70855 Alpha virt. eigenvalues -- 5.72279 5.72899 5.78826 5.81965 5.84613 Alpha virt. eigenvalues -- 5.86348 5.89142 5.92122 5.92881 5.96439 Alpha virt. eigenvalues -- 5.97083 5.97749 5.99050 6.01591 6.03473 Alpha virt. eigenvalues -- 6.05405 6.07061 6.07907 6.10215 6.13115 Alpha virt. eigenvalues -- 6.15064 6.20987 6.27539 6.29143 6.36057 Alpha virt. eigenvalues -- 6.37985 6.40254 6.45200 6.47067 6.50716 Alpha virt. eigenvalues -- 6.52955 6.53153 6.54314 6.56820 6.57911 Alpha virt. eigenvalues -- 6.60192 6.61905 6.63559 6.65845 6.67350 Alpha virt. eigenvalues -- 6.69674 6.70643 6.72867 6.74918 6.77112 Alpha virt. eigenvalues -- 6.81089 6.84811 6.87382 6.89127 6.91522 Alpha virt. eigenvalues -- 6.96364 6.99482 7.02191 7.04968 7.06693 Alpha virt. eigenvalues -- 7.07614 7.09555 7.12400 7.13093 7.18237 Alpha virt. eigenvalues -- 7.21812 7.23922 7.28503 7.30138 7.34728 Alpha virt. eigenvalues -- 7.37116 7.44743 7.48102 7.51880 7.54225 Alpha virt. eigenvalues -- 7.74212 7.80469 7.88020 7.94397 8.04374 Alpha virt. eigenvalues -- 8.25027 8.43231 8.47149 14.09539 15.78557 Alpha virt. eigenvalues -- 15.94005 16.17048 17.53432 17.70278 18.15449 Alpha virt. eigenvalues -- 18.47205 18.65436 19.57895 Beta occ. eigenvalues -- -19.37854 -19.32423 -19.31224 -19.29714 -10.37736 Beta occ. eigenvalues -- -10.35737 -10.30210 -10.29403 -10.29136 -10.27305 Beta occ. eigenvalues -- -1.29666 -1.23229 -1.02367 -0.97840 -0.88820 Beta occ. eigenvalues -- -0.87004 -0.81535 -0.78720 -0.70861 -0.67989 Beta occ. eigenvalues -- -0.63564 -0.60635 -0.58925 -0.58294 -0.57370 Beta occ. eigenvalues -- -0.53315 -0.52346 -0.50898 -0.50218 -0.49971 Beta occ. eigenvalues -- -0.49314 -0.48023 -0.46591 -0.45364 -0.43987 Beta occ. eigenvalues -- -0.42860 -0.42700 -0.38535 -0.36417 -0.35116 Beta virt. eigenvalues -- -0.05050 0.02532 0.03349 0.03718 0.04112 Beta virt. eigenvalues -- 0.05250 0.05586 0.05645 0.05974 0.06512 Beta virt. eigenvalues -- 0.07493 0.07788 0.08027 0.08970 0.09566 Beta virt. eigenvalues -- 0.10541 0.10706 0.11049 0.11283 0.11801 Beta virt. eigenvalues -- 0.12277 0.12558 0.13181 0.13640 0.13998 Beta virt. eigenvalues -- 0.14140 0.14415 0.14677 0.15465 0.15524 Beta virt. eigenvalues -- 0.16534 0.16670 0.17322 0.17362 0.17893 Beta virt. eigenvalues -- 0.18291 0.19190 0.19850 0.20140 0.20451 Beta virt. eigenvalues -- 0.21043 0.21578 0.21794 0.22328 0.22964 Beta virt. eigenvalues -- 0.23633 0.23813 0.24090 0.24954 0.25360 Beta virt. eigenvalues -- 0.25595 0.25725 0.26633 0.27252 0.27586 Beta virt. eigenvalues -- 0.27817 0.28132 0.28661 0.29135 0.29297 Beta virt. eigenvalues -- 0.29452 0.30013 0.30375 0.31289 0.31528 Beta virt. eigenvalues -- 0.31839 0.32875 0.33436 0.33489 0.34166 Beta virt. eigenvalues -- 0.34493 0.34759 0.35355 0.35629 0.36465 Beta virt. eigenvalues -- 0.36560 0.37302 0.37694 0.38059 0.38297 Beta virt. eigenvalues -- 0.38985 0.39138 0.39231 0.39938 0.40412 Beta virt. eigenvalues -- 0.40835 0.41948 0.42074 0.42260 0.42719 Beta virt. eigenvalues -- 0.43062 0.43737 0.44058 0.44469 0.44688 Beta virt. eigenvalues -- 0.45163 0.45559 0.45848 0.46540 0.46736 Beta virt. eigenvalues -- 0.47128 0.47739 0.48245 0.48425 0.48821 Beta virt. eigenvalues -- 0.49334 0.49524 0.49805 0.50272 0.50894 Beta virt. eigenvalues -- 0.50939 0.52406 0.53373 0.53437 0.53896 Beta virt. eigenvalues -- 0.54086 0.54925 0.55255 0.56084 0.56655 Beta virt. eigenvalues -- 0.56927 0.57167 0.57527 0.57821 0.58521 Beta virt. eigenvalues -- 0.59012 0.59396 0.60124 0.60659 0.61166 Beta virt. eigenvalues -- 0.61684 0.62706 0.62930 0.63412 0.64243 Beta virt. eigenvalues -- 0.64581 0.65085 0.66335 0.66700 0.67464 Beta virt. eigenvalues -- 0.67713 0.69169 0.69358 0.70025 0.70780 Beta virt. eigenvalues -- 0.71222 0.71806 0.72245 0.73637 0.73832 Beta virt. eigenvalues -- 0.74783 0.75808 0.76462 0.77151 0.77194 Beta virt. eigenvalues -- 0.78008 0.78581 0.79096 0.79495 0.80525 Beta virt. eigenvalues -- 0.80592 0.81454 0.81735 0.82031 0.82667 Beta virt. eigenvalues -- 0.83436 0.83588 0.83898 0.84656 0.85835 Beta virt. eigenvalues -- 0.86528 0.87063 0.87525 0.88371 0.89012 Beta virt. eigenvalues -- 0.89187 0.89423 0.90563 0.90913 0.91206 Beta virt. eigenvalues -- 0.91663 0.92313 0.92979 0.93341 0.93769 Beta virt. eigenvalues -- 0.94318 0.95085 0.95514 0.96253 0.96844 Beta virt. eigenvalues -- 0.97230 0.98199 0.98249 0.99066 0.99382 Beta virt. eigenvalues -- 1.00092 1.00988 1.01000 1.01647 1.03624 Beta virt. eigenvalues -- 1.04110 1.04491 1.05013 1.05717 1.06327 Beta virt. eigenvalues -- 1.06988 1.07109 1.07912 1.08181 1.08760 Beta virt. eigenvalues -- 1.08977 1.09538 1.10000 1.11013 1.11361 Beta virt. eigenvalues -- 1.11709 1.12154 1.12630 1.13499 1.14529 Beta virt. eigenvalues -- 1.14769 1.15381 1.15763 1.17448 1.18398 Beta virt. eigenvalues -- 1.18518 1.18916 1.19834 1.20801 1.21173 Beta virt. eigenvalues -- 1.21984 1.22935 1.24037 1.24479 1.25244 Beta virt. eigenvalues -- 1.26294 1.26990 1.27570 1.27958 1.28075 Beta virt. eigenvalues -- 1.29104 1.29694 1.30307 1.30600 1.31492 Beta virt. eigenvalues -- 1.32208 1.32507 1.33963 1.34920 1.35453 Beta virt. eigenvalues -- 1.35723 1.36783 1.36953 1.38042 1.38728 Beta virt. eigenvalues -- 1.39662 1.39839 1.40137 1.40629 1.41597 Beta virt. eigenvalues -- 1.42247 1.42772 1.43935 1.44202 1.45061 Beta virt. eigenvalues -- 1.46975 1.47799 1.47960 1.48936 1.49294 Beta virt. eigenvalues -- 1.49628 1.50475 1.51591 1.52187 1.52342 Beta virt. eigenvalues -- 1.53181 1.54381 1.54549 1.55236 1.55812 Beta virt. eigenvalues -- 1.56983 1.57350 1.58750 1.58855 1.59106 Beta virt. eigenvalues -- 1.59783 1.60592 1.61031 1.61662 1.61925 Beta virt. eigenvalues -- 1.62944 1.63205 1.63677 1.64079 1.64261 Beta virt. eigenvalues -- 1.65131 1.65847 1.66661 1.67138 1.67587 Beta virt. eigenvalues -- 1.68532 1.69640 1.70169 1.71287 1.71516 Beta virt. eigenvalues -- 1.72436 1.73014 1.74184 1.74483 1.75194 Beta virt. eigenvalues -- 1.75757 1.76568 1.76650 1.78640 1.78880 Beta virt. eigenvalues -- 1.79094 1.79735 1.80318 1.80751 1.81504 Beta virt. eigenvalues -- 1.82842 1.84638 1.84800 1.85830 1.86343 Beta virt. eigenvalues -- 1.86784 1.87747 1.88178 1.88593 1.89885 Beta virt. eigenvalues -- 1.90921 1.91252 1.92479 1.93057 1.94760 Beta virt. eigenvalues -- 1.95600 1.96399 1.97201 1.98653 1.98713 Beta virt. eigenvalues -- 2.00348 2.00816 2.01443 2.03193 2.03445 Beta virt. eigenvalues -- 2.04156 2.04583 2.05160 2.07034 2.07267 Beta virt. eigenvalues -- 2.07861 2.10089 2.10892 2.11730 2.12469 Beta virt. eigenvalues -- 2.12762 2.13913 2.14898 2.15097 2.16517 Beta virt. eigenvalues -- 2.16753 2.17988 2.19328 2.19552 2.20458 Beta virt. eigenvalues -- 2.21680 2.22701 2.23230 2.23302 2.24342 Beta virt. eigenvalues -- 2.24870 2.25515 2.27490 2.28600 2.30406 Beta virt. eigenvalues -- 2.31794 2.32679 2.33480 2.34684 2.35820 Beta virt. eigenvalues -- 2.35876 2.36358 2.37352 2.38339 2.39333 Beta virt. eigenvalues -- 2.40259 2.42900 2.43733 2.44481 2.46436 Beta virt. eigenvalues -- 2.47183 2.48922 2.49443 2.51858 2.52359 Beta virt. eigenvalues -- 2.53763 2.56138 2.56877 2.58382 2.59685 Beta virt. eigenvalues -- 2.62151 2.63917 2.64675 2.65570 2.66020 Beta virt. eigenvalues -- 2.67627 2.70132 2.70932 2.71342 2.73549 Beta virt. eigenvalues -- 2.74213 2.75394 2.78240 2.80255 2.81378 Beta virt. eigenvalues -- 2.82125 2.84247 2.85561 2.87942 2.89625 Beta virt. eigenvalues -- 2.90726 2.93784 2.95380 2.98342 3.01167 Beta virt. eigenvalues -- 3.02121 3.03222 3.04895 3.05225 3.06569 Beta virt. eigenvalues -- 3.09663 3.11545 3.12455 3.14933 3.16643 Beta virt. eigenvalues -- 3.17626 3.20596 3.22382 3.23391 3.25852 Beta virt. eigenvalues -- 3.28019 3.28453 3.29101 3.30595 3.32113 Beta virt. eigenvalues -- 3.32960 3.33116 3.34503 3.35626 3.37157 Beta virt. eigenvalues -- 3.39145 3.40548 3.40902 3.42284 3.43155 Beta virt. eigenvalues -- 3.44798 3.45733 3.46963 3.47946 3.48421 Beta virt. eigenvalues -- 3.50149 3.51733 3.52912 3.53931 3.54403 Beta virt. eigenvalues -- 3.54823 3.56204 3.58027 3.59230 3.59477 Beta virt. eigenvalues -- 3.60733 3.61703 3.62007 3.63784 3.64469 Beta virt. eigenvalues -- 3.65654 3.67185 3.67473 3.68442 3.69028 Beta virt. eigenvalues -- 3.70480 3.71819 3.72763 3.73379 3.73753 Beta virt. eigenvalues -- 3.74579 3.75604 3.76711 3.77246 3.77745 Beta virt. eigenvalues -- 3.79444 3.80383 3.81723 3.83204 3.83882 Beta virt. eigenvalues -- 3.85356 3.87096 3.88266 3.88947 3.90338 Beta virt. eigenvalues -- 3.91032 3.92428 3.93684 3.95389 3.96995 Beta virt. eigenvalues -- 3.97772 3.99157 3.99705 4.02132 4.02767 Beta virt. eigenvalues -- 4.03348 4.04596 4.05269 4.06415 4.06727 Beta virt. eigenvalues -- 4.08037 4.08227 4.08993 4.11185 4.12493 Beta virt. eigenvalues -- 4.12620 4.15077 4.15741 4.16569 4.17382 Beta virt. eigenvalues -- 4.20172 4.20934 4.22128 4.22637 4.25388 Beta virt. eigenvalues -- 4.26380 4.28133 4.28837 4.30146 4.33011 Beta virt. eigenvalues -- 4.33455 4.36306 4.36966 4.37360 4.39198 Beta virt. eigenvalues -- 4.40816 4.42010 4.44215 4.44872 4.45491 Beta virt. eigenvalues -- 4.47946 4.49062 4.49514 4.51800 4.52800 Beta virt. eigenvalues -- 4.53995 4.54515 4.55993 4.56704 4.58636 Beta virt. eigenvalues -- 4.60269 4.61973 4.62485 4.63621 4.64167 Beta virt. eigenvalues -- 4.65461 4.66398 4.68048 4.69125 4.71294 Beta virt. eigenvalues -- 4.71935 4.73596 4.74478 4.75970 4.76490 Beta virt. eigenvalues -- 4.77405 4.80133 4.80549 4.82291 4.82940 Beta virt. eigenvalues -- 4.84492 4.87007 4.88960 4.90218 4.91086 Beta virt. eigenvalues -- 4.91843 4.94199 4.96517 4.97079 4.99681 Beta virt. eigenvalues -- 5.00192 5.00824 5.02773 5.04569 5.06449 Beta virt. eigenvalues -- 5.06662 5.07965 5.10810 5.11170 5.12148 Beta virt. eigenvalues -- 5.14004 5.14865 5.16284 5.16524 5.18555 Beta virt. eigenvalues -- 5.19989 5.21121 5.21665 5.23777 5.24382 Beta virt. eigenvalues -- 5.24928 5.26091 5.27999 5.29386 5.30628 Beta virt. eigenvalues -- 5.31013 5.32605 5.35928 5.37731 5.38886 Beta virt. eigenvalues -- 5.41354 5.42609 5.44090 5.47927 5.48429 Beta virt. eigenvalues -- 5.48940 5.52192 5.53338 5.55273 5.56135 Beta virt. eigenvalues -- 5.57125 5.58857 5.62055 5.66108 5.67528 Beta virt. eigenvalues -- 5.70920 5.72409 5.72963 5.78938 5.82387 Beta virt. eigenvalues -- 5.84673 5.86555 5.89693 5.92188 5.92952 Beta virt. eigenvalues -- 5.96820 5.97215 5.97932 5.99498 6.01928 Beta virt. eigenvalues -- 6.03551 6.05643 6.07457 6.08136 6.11522 Beta virt. eigenvalues -- 6.14116 6.15293 6.21334 6.28430 6.29507 Beta virt. eigenvalues -- 6.38076 6.38853 6.42070 6.46382 6.48528 Beta virt. eigenvalues -- 6.51133 6.53463 6.53829 6.55745 6.57439 Beta virt. eigenvalues -- 6.59097 6.60539 6.62504 6.64352 6.67586 Beta virt. eigenvalues -- 6.67696 6.70276 6.72186 6.73778 6.75486 Beta virt. eigenvalues -- 6.78297 6.81605 6.85084 6.87895 6.93084 Beta virt. eigenvalues -- 6.94929 6.98588 7.00784 7.02806 7.06330 Beta virt. eigenvalues -- 7.08029 7.09325 7.09670 7.13118 7.13962 Beta virt. eigenvalues -- 7.19121 7.24119 7.25099 7.30393 7.31056 Beta virt. eigenvalues -- 7.37277 7.37510 7.45297 7.49124 7.53065 Beta virt. eigenvalues -- 7.56150 7.74286 7.80652 7.89034 7.94526 Beta virt. eigenvalues -- 8.05707 8.25074 8.43294 8.48122 14.12139 Beta virt. eigenvalues -- 15.79354 15.94036 16.17696 17.53434 17.70267 Beta virt. eigenvalues -- 18.15492 18.47204 18.65488 19.57921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.484347 0.457799 -0.021855 -0.025314 -0.135120 -0.129183 2 C 0.457799 7.770234 0.503663 0.511989 -1.371258 -0.083920 3 H -0.021855 0.503663 0.387885 0.017481 -0.107965 0.012446 4 H -0.025314 0.511989 0.017481 0.415836 -0.126039 0.038945 5 C -0.135120 -1.371258 -0.107965 -0.126039 8.441149 -0.706684 6 C -0.129183 -0.083920 0.012446 0.038945 -0.706684 7.372847 7 H 0.017447 0.035007 -0.004435 0.003291 -0.403821 -0.059199 8 C 0.003253 -0.101488 0.004598 -0.007706 0.133053 -0.370134 9 H -0.013434 -0.066735 -0.008168 -0.000155 0.032265 0.020185 10 H 0.005973 0.004437 0.000962 -0.002383 -0.119700 -0.104724 11 C -0.002074 0.009936 0.002312 0.000151 -0.047539 0.044377 12 H 0.000038 0.000244 0.000009 0.000012 -0.001466 -0.022455 13 H 0.000661 0.000435 0.000496 -0.000165 0.014862 -0.007722 14 H 0.000183 0.001473 0.000052 -0.000084 -0.012057 -0.000166 15 C 0.033869 -0.292272 -0.036213 -0.082568 -0.850783 -0.045694 16 H -0.002693 -0.079255 -0.007586 -0.005623 -0.008179 0.008940 17 H 0.004423 0.048478 0.000503 0.000319 -0.030009 -0.078530 18 H 0.001880 -0.041136 -0.003700 -0.020965 -0.088685 -0.010079 19 O 0.036182 0.060336 -0.001561 0.030599 -0.635077 0.181072 20 O -0.003913 0.037014 0.001731 -0.003233 -0.118988 -0.087403 21 O 0.008085 -0.018712 -0.002501 -0.002517 0.067552 -0.390158 22 O -0.000063 0.003707 -0.000459 0.000635 0.013157 -0.103265 23 H -0.001018 0.003581 0.000192 0.000200 0.021026 -0.007471 7 8 9 10 11 12 1 H 0.017447 0.003253 -0.013434 0.005973 -0.002074 0.000038 2 C 0.035007 -0.101488 -0.066735 0.004437 0.009936 0.000244 3 H -0.004435 0.004598 -0.008168 0.000962 0.002312 0.000009 4 H 0.003291 -0.007706 -0.000155 -0.002383 0.000151 0.000012 5 C -0.403821 0.133053 0.032265 -0.119700 -0.047539 -0.001466 6 C -0.059199 -0.370134 0.020185 -0.104724 0.044377 -0.022455 7 H 0.907888 -0.033007 0.018786 0.034235 -0.039009 0.000838 8 C -0.033007 6.203726 0.243008 0.503068 -0.080911 0.005791 9 H 0.018786 0.243008 0.555133 -0.067152 -0.105936 0.006068 10 H 0.034235 0.503068 -0.067152 0.515089 -0.020711 -0.008405 11 C -0.039009 -0.080911 -0.105936 -0.020711 6.107233 0.367648 12 H 0.000838 0.005791 0.006068 -0.008405 0.367648 0.336707 13 H -0.020786 0.032729 -0.007537 -0.007961 0.397775 0.007549 14 H -0.002605 -0.032809 -0.021480 0.015657 0.436501 -0.010724 15 C 0.006046 0.003735 -0.008698 0.020116 0.002517 -0.000249 16 H -0.003785 0.002930 0.001702 0.001036 -0.000951 0.000023 17 H -0.007533 -0.004392 -0.001291 0.000491 0.001230 -0.000006 18 H 0.001006 0.005111 -0.000126 0.000983 0.000234 0.000022 19 O 0.021380 0.062068 0.006589 0.005377 0.002869 0.000499 20 O 0.009762 0.021884 0.001473 0.012928 0.000457 0.000529 21 O 0.040819 -0.046862 -0.016841 0.006214 0.023348 0.009366 22 O -0.023514 -0.019732 0.015429 0.032622 -0.005625 0.003722 23 H -0.002587 -0.001246 0.000085 -0.012031 0.001174 0.001503 13 14 15 16 17 18 1 H 0.000661 0.000183 0.033869 -0.002693 0.004423 0.001880 2 C 0.000435 0.001473 -0.292272 -0.079255 0.048478 -0.041136 3 H 0.000496 0.000052 -0.036213 -0.007586 0.000503 -0.003700 4 H -0.000165 -0.000084 -0.082568 -0.005623 0.000319 -0.020965 5 C 0.014862 -0.012057 -0.850783 -0.008179 -0.030009 -0.088685 6 C -0.007722 -0.000166 -0.045694 0.008940 -0.078530 -0.010079 7 H -0.020786 -0.002605 0.006046 -0.003785 -0.007533 0.001006 8 C 0.032729 -0.032809 0.003735 0.002930 -0.004392 0.005111 9 H -0.007537 -0.021480 -0.008698 0.001702 -0.001291 -0.000126 10 H -0.007961 0.015657 0.020116 0.001036 0.000491 0.000983 11 C 0.397775 0.436501 0.002517 -0.000951 0.001230 0.000234 12 H 0.007549 -0.010724 -0.000249 0.000023 -0.000006 0.000022 13 H 0.375209 -0.009148 -0.001132 -0.000279 -0.000262 0.000069 14 H -0.009148 0.376770 0.002425 0.000066 0.000246 0.000041 15 C -0.001132 0.002425 7.302392 0.448058 0.341475 0.546708 16 H -0.000279 0.000066 0.448058 0.384529 -0.016133 0.009014 17 H -0.000262 0.000246 0.341475 -0.016133 0.382784 -0.009426 18 H 0.000069 0.000041 0.546708 0.009014 -0.009426 0.410402 19 O 0.000191 0.000130 0.062004 -0.001251 -0.003471 -0.012799 20 O 0.000011 -0.000333 0.010997 -0.010429 0.014305 0.009854 21 O -0.011844 0.002454 0.047143 0.013102 0.010089 0.002645 22 O -0.000315 0.000939 -0.001333 -0.002232 0.011017 -0.001197 23 H -0.000003 -0.000310 0.000341 -0.002329 0.001531 -0.000644 19 20 21 22 23 1 H 0.036182 -0.003913 0.008085 -0.000063 -0.001018 2 C 0.060336 0.037014 -0.018712 0.003707 0.003581 3 H -0.001561 0.001731 -0.002501 -0.000459 0.000192 4 H 0.030599 -0.003233 -0.002517 0.000635 0.000200 5 C -0.635077 -0.118988 0.067552 0.013157 0.021026 6 C 0.181072 -0.087403 -0.390158 -0.103265 -0.007471 7 H 0.021380 0.009762 0.040819 -0.023514 -0.002587 8 C 0.062068 0.021884 -0.046862 -0.019732 -0.001246 9 H 0.006589 0.001473 -0.016841 0.015429 0.000085 10 H 0.005377 0.012928 0.006214 0.032622 -0.012031 11 C 0.002869 0.000457 0.023348 -0.005625 0.001174 12 H 0.000499 0.000529 0.009366 0.003722 0.001503 13 H 0.000191 0.000011 -0.011844 -0.000315 -0.000003 14 H 0.000130 -0.000333 0.002454 0.000939 -0.000310 15 C 0.062004 0.010997 0.047143 -0.001333 0.000341 16 H -0.001251 -0.010429 0.013102 -0.002232 -0.002329 17 H -0.003471 0.014305 0.010089 0.011017 0.001531 18 H -0.012799 0.009854 0.002645 -0.001197 -0.000644 19 O 8.916679 -0.360125 0.008822 -0.008394 -0.003493 20 O -0.360125 8.934131 -0.003406 -0.007915 -0.024003 21 O 0.008822 -0.003406 9.091276 -0.256748 0.025287 22 O -0.008394 -0.007915 -0.256748 8.638863 0.155866 23 H -0.003493 -0.024003 0.025287 0.155866 0.536144 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005756 -0.005774 0.003833 -0.001037 0.007347 0.002304 2 C -0.005774 0.053716 0.002999 0.009660 -0.051660 -0.013852 3 H 0.003833 0.002999 -0.001027 0.000668 -0.004433 -0.002548 4 H -0.001037 0.009660 0.000668 0.003435 -0.017224 -0.000424 5 C 0.007347 -0.051660 -0.004433 -0.017224 -0.001307 0.028987 6 C 0.002304 -0.013852 -0.002548 -0.000424 0.028987 0.025089 7 H -0.002611 0.014646 0.000848 0.002182 -0.022981 -0.027422 8 C 0.002255 -0.003753 0.000210 -0.000940 0.005721 0.002795 9 H -0.000003 0.000159 -0.000506 0.000139 0.004385 -0.000657 10 H -0.000015 -0.001988 -0.000001 -0.000301 0.002736 -0.000267 11 C -0.000200 0.002437 0.000163 0.000313 -0.003980 -0.000513 12 H 0.000025 0.000350 0.000003 0.000030 0.000341 -0.001493 13 H 0.000013 0.000077 0.000024 0.000015 -0.000046 0.000501 14 H -0.000034 -0.000032 0.000001 0.000023 -0.000136 -0.000616 15 C -0.000701 -0.015591 -0.001159 -0.000079 0.022035 0.011606 16 H 0.000269 -0.007482 -0.001233 -0.001450 0.009564 -0.002552 17 H 0.000047 0.004618 0.000456 0.000761 -0.011364 0.006296 18 H -0.000013 0.003183 0.000172 0.000245 -0.005184 -0.000470 19 O -0.000097 0.017083 0.001600 0.005057 -0.005871 -0.004897 20 O -0.000033 -0.000743 -0.000192 -0.000334 0.034157 -0.013332 21 O 0.000134 -0.000376 -0.000026 -0.000189 0.007397 -0.002882 22 O -0.000022 -0.000154 -0.000026 0.000020 -0.000712 0.000758 23 H 0.000078 0.001214 0.000014 0.000077 0.000722 -0.001709 7 8 9 10 11 12 1 H -0.002611 0.002255 -0.000003 -0.000015 -0.000200 0.000025 2 C 0.014646 -0.003753 0.000159 -0.001988 0.002437 0.000350 3 H 0.000848 0.000210 -0.000506 -0.000001 0.000163 0.000003 4 H 0.002182 -0.000940 0.000139 -0.000301 0.000313 0.000030 5 C -0.022981 0.005721 0.004385 0.002736 -0.003980 0.000341 6 C -0.027422 0.002795 -0.000657 -0.000267 -0.000513 -0.001493 7 H 0.060055 -0.021143 -0.000197 -0.000672 0.002313 0.002063 8 C -0.021143 0.013014 0.001418 -0.000445 -0.001996 -0.002218 9 H -0.000197 0.001418 -0.004062 0.001141 -0.000438 -0.000642 10 H -0.000672 -0.000445 0.001141 0.000677 -0.001228 -0.000137 11 C 0.002313 -0.001996 -0.000438 -0.001228 0.001971 0.001316 12 H 0.002063 -0.002218 -0.000642 -0.000137 0.001316 0.000861 13 H -0.001898 0.001261 0.000012 -0.000100 0.000085 -0.000349 14 H -0.000730 0.001332 0.000605 0.000214 -0.001209 -0.000658 15 C 0.000552 0.001055 0.001035 0.001134 -0.000525 0.000223 16 H -0.005512 0.000192 -0.000118 0.000238 -0.000199 -0.000066 17 H 0.004529 -0.000122 0.000017 -0.000113 0.000277 0.000139 18 H 0.000598 -0.000164 0.000030 -0.000068 0.000056 0.000015 19 O -0.006382 0.007167 -0.000725 -0.001797 -0.001755 -0.000677 20 O 0.003111 -0.005076 -0.001117 -0.000126 0.002365 0.000569 21 O -0.004548 0.000977 -0.000202 -0.000563 0.000160 0.000143 22 O 0.000747 -0.000648 0.000254 0.000358 -0.000302 0.000115 23 H -0.000025 0.000052 -0.000346 -0.000237 0.000255 0.000096 13 14 15 16 17 18 1 H 0.000013 -0.000034 -0.000701 0.000269 0.000047 -0.000013 2 C 0.000077 -0.000032 -0.015591 -0.007482 0.004618 0.003183 3 H 0.000024 0.000001 -0.001159 -0.001233 0.000456 0.000172 4 H 0.000015 0.000023 -0.000079 -0.001450 0.000761 0.000245 5 C -0.000046 -0.000136 0.022035 0.009564 -0.011364 -0.005184 6 C 0.000501 -0.000616 0.011606 -0.002552 0.006296 -0.000470 7 H -0.001898 -0.000730 0.000552 -0.005512 0.004529 0.000598 8 C 0.001261 0.001332 0.001055 0.000192 -0.000122 -0.000164 9 H 0.000012 0.000605 0.001035 -0.000118 0.000017 0.000030 10 H -0.000100 0.000214 0.001134 0.000238 -0.000113 -0.000068 11 C 0.000085 -0.001209 -0.000525 -0.000199 0.000277 0.000056 12 H -0.000349 -0.000658 0.000223 -0.000066 0.000139 0.000015 13 H 0.000026 0.000473 -0.000066 -0.000018 0.000014 0.000001 14 H 0.000473 0.000986 -0.000129 -0.000017 0.000006 -0.000001 15 C -0.000066 -0.000129 0.010531 0.010137 -0.006856 -0.000178 16 H -0.000018 -0.000017 0.010137 0.003851 -0.002141 -0.003176 17 H 0.000014 0.000006 -0.006856 -0.002141 0.000984 0.002342 18 H 0.000001 -0.000001 -0.000178 -0.003176 0.002342 0.002103 19 O 0.000015 0.000313 -0.026692 -0.003173 0.004432 0.001780 20 O -0.000013 -0.000150 -0.004145 0.003166 -0.008155 -0.001206 21 O 0.000078 -0.000004 -0.000643 0.000273 -0.000416 -0.000259 22 O -0.000082 -0.000073 -0.000821 0.000048 -0.000150 0.000075 23 H 0.000051 -0.000029 -0.000384 -0.000096 0.000021 0.000085 19 20 21 22 23 1 H -0.000097 -0.000033 0.000134 -0.000022 0.000078 2 C 0.017083 -0.000743 -0.000376 -0.000154 0.001214 3 H 0.001600 -0.000192 -0.000026 -0.000026 0.000014 4 H 0.005057 -0.000334 -0.000189 0.000020 0.000077 5 C -0.005871 0.034157 0.007397 -0.000712 0.000722 6 C -0.004897 -0.013332 -0.002882 0.000758 -0.001709 7 H -0.006382 0.003111 -0.004548 0.000747 -0.000025 8 C 0.007167 -0.005076 0.000977 -0.000648 0.000052 9 H -0.000725 -0.001117 -0.000202 0.000254 -0.000346 10 H -0.001797 -0.000126 -0.000563 0.000358 -0.000237 11 C -0.001755 0.002365 0.000160 -0.000302 0.000255 12 H -0.000677 0.000569 0.000143 0.000115 0.000096 13 H 0.000015 -0.000013 0.000078 -0.000082 0.000051 14 H 0.000313 -0.000150 -0.000004 -0.000073 -0.000029 15 C -0.026692 -0.004145 -0.000643 -0.000821 -0.000384 16 H -0.003173 0.003166 0.000273 0.000048 -0.000096 17 H 0.004432 -0.008155 -0.000416 -0.000150 0.000021 18 H 0.001780 -0.001206 -0.000259 0.000075 0.000085 19 O 0.510025 -0.178429 0.000382 0.000382 -0.001672 20 O -0.178429 0.845731 0.000430 -0.000445 -0.000415 21 O 0.000382 0.000430 0.001293 0.000622 -0.000079 22 O 0.000382 -0.000445 0.000622 0.004945 -0.000823 23 H -0.001672 -0.000415 -0.000079 -0.000823 0.000123 Mulliken charges and spin densities: 1 2 1 H 0.280525 0.000008 2 C -1.393560 0.008738 3 H 0.262113 -0.000162 4 H 0.257294 0.000646 5 C 2.040306 -0.001505 6 C 0.527974 0.004702 7 H 0.503776 -0.002476 8 C -0.526666 0.000944 9 H 0.416829 0.000183 10 H 0.183879 -0.001559 11 C -1.095010 -0.000635 12 H 0.302736 0.000050 13 H 0.237166 0.000074 14 H 0.252779 0.000131 15 C -1.508886 0.000339 16 H 0.271325 0.000506 17 H 0.334162 -0.004378 18 H 0.200788 -0.000035 19 O -0.368625 0.316069 20 O -0.435330 0.675618 21 O -0.606614 0.001703 22 O -0.445164 0.004067 23 H 0.308202 -0.003028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.593628 0.009230 5 C 2.040306 -0.001505 6 C 1.031750 0.002226 8 C 0.074042 -0.000432 11 C -0.302329 -0.000379 15 C -0.702612 -0.003568 19 O -0.368625 0.316069 20 O -0.435330 0.675618 21 O -0.606614 0.001703 22 O -0.136962 0.001038 Electronic spatial extent (au): = 1477.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6395 Y= 3.1138 Z= 0.7821 Tot= 3.6049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5456 YY= -61.3371 ZZ= -64.1099 XY= 1.7819 XZ= -4.7301 YZ= 1.3205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7853 YY= 0.9938 ZZ= -1.7790 XY= 1.7819 XZ= -4.7301 YZ= 1.3205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7984 YYY= -10.4455 ZZZ= -0.0265 XYY= -7.1470 XXY= 2.3114 XXZ= -0.2470 XZZ= 1.5387 YZZ= 1.5878 YYZ= -2.9542 XYZ= 3.7963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.6028 YYYY= -540.9791 ZZZZ= -342.1371 XXXY= -7.0390 XXXZ= 7.2284 YYYX= 2.0311 YYYZ= 8.0449 ZZZX= 1.5597 ZZZY= 5.3744 XXYY= -268.8014 XXZZ= -229.7367 YYZZ= -147.9167 XXYZ= -2.2539 YYXZ= -1.1538 ZZXY= -2.2338 N-N= 6.253071529256D+02 E-N=-2.508187438164D+03 KE= 5.340802319632D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.46817 -0.16706 -0.15617 2 C(13) -0.00113 -1.26599 -0.45174 -0.42229 3 H(1) -0.00042 -1.89716 -0.67695 -0.63282 4 H(1) -0.00007 -0.29870 -0.10658 -0.09964 5 C(13) -0.00970 -10.90536 -3.89130 -3.63764 6 C(13) 0.00897 10.08634 3.59906 3.36444 7 H(1) 0.00008 0.33666 0.12013 0.11230 8 C(13) -0.00084 -0.94399 -0.33684 -0.31488 9 H(1) 0.00013 0.59023 0.21061 0.19688 10 H(1) -0.00002 -0.07043 -0.02513 -0.02349 11 C(13) -0.00002 -0.02357 -0.00841 -0.00786 12 H(1) 0.00002 0.07767 0.02771 0.02591 13 H(1) -0.00002 -0.09285 -0.03313 -0.03097 14 H(1) 0.00004 0.18667 0.06661 0.06227 15 C(13) 0.00290 3.26064 1.16348 1.08763 16 H(1) -0.00035 -1.57107 -0.56060 -0.52405 17 H(1) -0.00013 -0.57252 -0.20429 -0.19097 18 H(1) -0.00027 -1.21866 -0.43485 -0.40650 19 O(17) 0.04226 -25.61982 -9.14179 -8.54585 20 O(17) 0.04237 -25.68689 -9.16572 -8.56822 21 O(17) 0.00008 -0.05136 -0.01833 -0.01713 22 O(17) 0.00223 -1.34968 -0.48160 -0.45021 23 H(1) -0.00005 -0.20356 -0.07264 -0.06790 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004307 0.008152 -0.003844 2 Atom -0.004048 0.005285 -0.001238 3 Atom -0.002363 0.001967 0.000395 4 Atom -0.002067 0.004901 -0.002834 5 Atom -0.007707 -0.002866 0.010573 6 Atom 0.013170 -0.010085 -0.003086 7 Atom -0.001149 -0.000713 0.001862 8 Atom 0.005040 -0.000628 -0.004413 9 Atom 0.001634 0.002096 -0.003730 10 Atom 0.011116 -0.003475 -0.007642 11 Atom 0.002129 -0.000856 -0.001273 12 Atom 0.002272 -0.001243 -0.001029 13 Atom 0.001002 -0.000363 -0.000639 14 Atom 0.001626 -0.000529 -0.001097 15 Atom -0.012710 -0.000892 0.013602 16 Atom -0.003591 -0.002381 0.005972 17 Atom -0.007787 -0.005239 0.013026 18 Atom 0.001087 -0.005257 0.004170 19 Atom 1.379828 -0.761379 -0.618449 20 Atom 2.285069 -1.242027 -1.043042 21 Atom 0.011652 -0.010888 -0.000764 22 Atom -0.008026 0.000015 0.008011 23 Atom 0.004597 -0.006368 0.001771 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000883 0.000149 0.003048 2 Atom -0.000286 -0.000776 0.007018 3 Atom -0.000231 -0.000367 0.003597 4 Atom -0.005067 -0.002411 0.004435 5 Atom 0.001494 0.002534 0.009481 6 Atom 0.008279 0.015199 0.006573 7 Atom 0.001772 0.002846 0.003676 8 Atom 0.005396 0.002610 0.000533 9 Atom 0.005368 0.000741 0.000660 10 Atom 0.006422 -0.001056 -0.000181 11 Atom 0.001481 0.000887 0.000417 12 Atom 0.000677 0.001197 0.000243 13 Atom 0.001193 0.000954 0.000540 14 Atom 0.001198 0.000161 0.000074 15 Atom 0.005885 -0.010038 -0.010777 16 Atom 0.000240 -0.000777 0.002134 17 Atom -0.000331 -0.003501 -0.002860 18 Atom -0.001135 -0.007495 0.001451 19 Atom 0.577262 -0.675787 -0.152018 20 Atom 0.937867 -1.201198 -0.312848 21 Atom -0.001923 0.001611 0.000511 22 Atom -0.013351 0.016469 -0.017689 23 Atom -0.011627 0.017751 -0.011400 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.450 -0.874 -0.817 0.2634 -0.2416 0.9339 1 H(1) Bbb -0.0044 -2.321 -0.828 -0.774 0.9623 -0.0017 -0.2718 Bcc 0.0089 4.771 1.702 1.591 0.0673 0.9704 0.2321 Baa -0.0059 -0.786 -0.280 -0.262 0.2705 -0.5081 0.8177 2 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 0.9615 0.1846 -0.2034 Bcc 0.0098 1.314 0.469 0.438 -0.0476 0.8413 0.5385 Baa -0.0026 -1.385 -0.494 -0.462 0.5570 -0.4966 0.6656 3 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.8286 0.3868 -0.4048 Bcc 0.0049 2.607 0.930 0.870 -0.0564 0.7770 0.6269 Baa -0.0049 -2.617 -0.934 -0.873 0.4716 -0.1494 0.8691 4 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 0.7682 0.5535 -0.3217 Bcc 0.0096 5.129 1.830 1.711 -0.4330 0.8193 0.3758 Baa -0.0081 -1.093 -0.390 -0.365 0.9114 -0.4036 0.0810 5 C(13) Bbb -0.0077 -1.033 -0.369 -0.345 0.3926 0.7930 -0.4660 Bcc 0.0158 2.126 0.759 0.709 0.1238 0.4565 0.8811 Baa -0.0141 -1.893 -0.675 -0.631 0.0985 0.7889 -0.6065 6 C(13) Bbb -0.0113 -1.513 -0.540 -0.505 -0.5680 0.5450 0.6167 Bcc 0.0254 3.406 1.215 1.136 0.8171 0.2838 0.5018 Baa -0.0034 -1.799 -0.642 -0.600 0.2442 0.7261 -0.6428 7 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.8727 -0.4535 -0.1807 Bcc 0.0060 3.218 1.148 1.073 0.4227 0.5169 0.7444 Baa -0.0054 -0.725 -0.259 -0.242 -0.3933 0.3498 0.8503 8 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 -0.3566 0.7944 -0.4917 Bcc 0.0088 1.178 0.420 0.393 0.8474 0.4966 0.1877 Baa -0.0038 -2.047 -0.731 -0.683 -0.2273 0.0979 0.9689 9 H(1) Bbb -0.0035 -1.862 -0.664 -0.621 -0.6878 0.6882 -0.2309 Bcc 0.0073 3.909 1.395 1.304 0.6894 0.7189 0.0891 Baa -0.0077 -4.117 -1.469 -1.373 0.0852 -0.0866 0.9926 10 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 -0.3453 0.9319 0.1109 Bcc 0.0136 7.252 2.588 2.419 0.9346 0.3522 -0.0495 Baa -0.0015 -0.206 -0.073 -0.069 0.0517 -0.6039 0.7954 11 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 -0.4328 0.7042 0.5628 Bcc 0.0030 0.398 0.142 0.133 0.9000 0.3733 0.2250 Baa -0.0014 -0.761 -0.272 -0.254 -0.2235 -0.3715 0.9011 12 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 -0.2714 0.9117 0.3085 Bcc 0.0028 1.488 0.531 0.496 0.9361 0.1756 0.3046 Baa -0.0011 -0.575 -0.205 -0.192 -0.4997 0.1968 0.8436 13 H(1) Bbb -0.0010 -0.560 -0.200 -0.187 -0.3200 0.8630 -0.3909 Bcc 0.0021 1.136 0.405 0.379 0.8050 0.4652 0.3683 Baa -0.0011 -0.590 -0.211 -0.197 -0.0284 -0.0695 0.9972 14 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.4091 0.9110 0.0518 Bcc 0.0022 1.158 0.413 0.386 0.9120 0.4065 0.0543 Baa -0.0165 -2.215 -0.790 -0.739 0.9502 -0.1853 0.2505 15 C(13) Bbb -0.0066 -0.887 -0.317 -0.296 0.0420 0.8728 0.4862 Bcc 0.0231 3.102 1.107 1.035 -0.3087 -0.4515 0.8372 Baa -0.0038 -2.040 -0.728 -0.681 0.9112 -0.3816 0.1554 16 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.4062 0.8951 -0.1836 Bcc 0.0065 3.486 1.244 1.163 -0.0690 0.2304 0.9706 Baa -0.0086 -4.572 -1.631 -1.525 0.9484 0.2555 0.1876 17 H(1) Bbb -0.0054 -2.897 -1.034 -0.966 -0.2765 0.9562 0.0957 Bcc 0.0140 7.469 2.665 2.491 -0.1549 -0.1427 0.9776 Baa -0.0055 -2.921 -1.042 -0.974 0.0100 0.9899 -0.1411 18 H(1) Bbb -0.0050 -2.679 -0.956 -0.893 0.7787 0.0809 0.6222 Bcc 0.0105 5.600 1.998 1.868 -0.6274 0.1161 0.7700 Baa -0.9105 65.883 23.509 21.976 -0.2913 0.9385 -0.1855 19 O(17) Bbb -0.8192 59.280 21.153 19.774 0.2223 0.2550 0.9411 Bcc 1.7297 -125.163 -44.661 -41.750 0.9305 0.2329 -0.2829 Baa -1.4792 107.033 38.192 35.702 -0.1599 0.9561 0.2456 20 O(17) Bbb -1.4296 103.445 36.912 34.506 0.3434 -0.1794 0.9219 Bcc 2.9088 -210.478 -75.104 -70.208 0.9255 0.2317 -0.2997 Baa -0.0111 0.803 0.286 0.268 0.0885 0.9941 -0.0630 21 O(17) Bbb -0.0009 0.066 0.024 0.022 -0.1158 0.0731 0.9906 Bcc 0.0120 -0.869 -0.310 -0.290 0.9893 -0.0804 0.1216 Baa -0.0190 1.372 0.490 0.458 0.8885 0.3072 -0.3410 22 O(17) Bbb -0.0141 1.022 0.365 0.341 -0.0234 0.7724 0.6348 Bcc 0.0331 -2.394 -0.854 -0.798 0.4584 -0.5560 0.6934 Baa -0.0148 -7.919 -2.826 -2.641 -0.4740 0.4029 0.7829 23 H(1) Bbb -0.0137 -7.327 -2.614 -2.444 0.5798 0.8120 -0.0668 Bcc 0.0286 15.246 5.440 5.085 0.6627 -0.4223 0.6185 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.917153 6367,2.4575870464,-0.7159550249\C,-1.4865223242,1.9209443479,0.0402196 736\H,-1.361742124,2.4287323706,0.99528942\H,-2.5398694328,1.959668683 7,-0.2324100937\C,-1.0340664305,0.4746510753,0.1698543081\C,0.47981607 ,0.400594216,0.5068380318\H,0.6134285875,1.1329536901,1.3097539409\C,1 .4148120986,0.7589522437,-0.6411906197\H,1.0967970319,1.7171741482,-1. 0536518818\H,1.3113837457,0.0248946383,-1.4379275643\C,2.8681674529,0. 8426858535,-0.1963904119\H,3.2119307976,-0.1181713385,0.1809946257\H,2 .9965882432,1.5831055729,0.5951829368\H,3.5067484898,1.1300277735,-1.0 30810075\C,-1.8809128105,-0.2800436975,1.177800295\H,-1.6956453637,0.1 198924011,2.1737374296\H,-1.6343289376,-1.337628921,1.1943121929\H,-2. 9373512012,-0.1598559701,0.9413123834\O,-1.3222768133,-0.0636686489,-1 .1783699695\O,-1.1067411219,-1.3348019938,-1.3097470071\O,0.8441299208 ,-0.7958577846,1.1764818891\O,1.1318231497,-1.8444728722,0.2602805065\ H,0.2679466086,-2.0177218345,-0.1471049853\\Version=EM64L-G09RevD.01\S tate=2-A\HF=-537.1823805\S2=0.754655\S2-1=0.\S2A=0.750014\RMSD=5.679e- 09\RMSF=1.107e-05\Dipole=-0.6173414,1.2522653,0.2494316\Quadrupole=0.6 520216,0.7723381,-1.4243597,1.163065,-3.5487221,0.9657586\PG=C01 [X(C6 H13O4)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 6 days 18 hours 48 minutes 24.0 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 05:16:40 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-p23.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.9171536367,2.4575870464,-0.7159550249 C,0,-1.4865223242,1.9209443479,0.0402196736 H,0,-1.361742124,2.4287323706,0.99528942 H,0,-2.5398694328,1.9596686837,-0.2324100937 C,0,-1.0340664305,0.4746510753,0.1698543081 C,0,0.47981607,0.400594216,0.5068380318 H,0,0.6134285875,1.1329536901,1.3097539409 C,0,1.4148120986,0.7589522437,-0.6411906197 H,0,1.0967970319,1.7171741482,-1.0536518818 H,0,1.3113837457,0.0248946383,-1.4379275643 C,0,2.8681674529,0.8426858535,-0.1963904119 H,0,3.2119307976,-0.1181713385,0.1809946257 H,0,2.9965882432,1.5831055729,0.5951829368 H,0,3.5067484898,1.1300277735,-1.030810075 C,0,-1.8809128105,-0.2800436975,1.177800295 H,0,-1.6956453637,0.1198924011,2.1737374296 H,0,-1.6343289376,-1.337628921,1.1943121929 H,0,-2.9373512012,-0.1598559701,0.9413123834 O,0,-1.3222768133,-0.0636686489,-1.1783699695 O,0,-1.1067411219,-1.3348019938,-1.3097470071 O,0,0.8441299208,-0.7958577846,1.1764818891 O,0,1.1318231497,-1.8444728722,0.2602805065 H,0,0.2679466086,-2.0177218345,-0.1471049853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5209 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5527 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5175 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4801 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5234 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4187 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5222 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.088 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0861 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.296 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4219 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6387 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3423 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.8731 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2961 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.549 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0583 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7259 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.3171 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.1396 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1008 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.7287 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.3914 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 104.2542 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.0653 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 113.1441 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.6864 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.7556 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 113.3596 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.2236 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.5559 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.2557 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.7409 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.9124 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.985 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.7585 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.1969 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.5109 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0805 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2654 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9158 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.2594 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5732 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0094 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.7615 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8449 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.3266 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.627 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 111.7013 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.8255 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.3957 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.191 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -61.7003 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.1355 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.2779 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.7685 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.8985 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.6881 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.8025 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 46.4668 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -72.4637 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 155.0083 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -78.5041 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 162.5654 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 30.0375 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 159.5981 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 40.6676 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -91.8603 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.2175 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.7287 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.2134 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.4265 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -61.6272 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.8574 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -178.7873 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.1589 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.3564 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -175.4464 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 66.1678 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -57.8411 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 51.0591 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -64.9663 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 172.5366 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -65.3727 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 178.6019 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 56.1049 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) -176.5141 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 67.4605 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -55.0366 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 86.4613 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -162.8212 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -46.891 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 61.7627 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -58.4345 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -178.2596 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -177.7317 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 62.0711 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -57.754 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -60.4911 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 179.3117 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 59.4866 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -66.71 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.917154 2.457587 -0.715955 2 6 0 -1.486522 1.920944 0.040220 3 1 0 -1.361742 2.428732 0.995289 4 1 0 -2.539869 1.959669 -0.232410 5 6 0 -1.034066 0.474651 0.169854 6 6 0 0.479816 0.400594 0.506838 7 1 0 0.613429 1.132954 1.309754 8 6 0 1.414812 0.758952 -0.641191 9 1 0 1.096797 1.717174 -1.053652 10 1 0 1.311384 0.024895 -1.437928 11 6 0 2.868167 0.842686 -0.196390 12 1 0 3.211931 -0.118171 0.180995 13 1 0 2.996588 1.583106 0.595183 14 1 0 3.506748 1.130028 -1.030810 15 6 0 -1.880913 -0.280044 1.177800 16 1 0 -1.695645 0.119892 2.173737 17 1 0 -1.634329 -1.337629 1.194312 18 1 0 -2.937351 -0.159856 0.941312 19 8 0 -1.322277 -0.063669 -1.178370 20 8 0 -1.106741 -1.334802 -1.309747 21 8 0 0.844130 -0.795858 1.176482 22 8 0 1.131823 -1.844473 0.260281 23 1 0 0.267947 -2.017722 -0.147105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088102 0.000000 3 H 1.768290 1.088842 0.000000 4 H 1.764921 1.088745 1.765007 0.000000 5 C 2.174940 1.520949 2.146427 2.152797 0.000000 6 C 2.770914 2.528969 2.782672 3.477888 1.552702 7 H 2.863710 2.577293 2.383113 3.606247 2.108785 8 C 2.886003 3.198795 3.629805 4.153111 2.595309 9 H 2.172153 2.812760 3.278550 3.736119 2.753436 10 H 3.377220 3.688930 4.341035 4.475352 2.878955 11 C 4.148073 4.492432 4.672021 5.522301 3.936625 12 H 4.948574 5.123795 5.297950 6.129562 4.287197 13 H 4.219144 4.529945 4.457602 5.610621 4.201875 14 H 4.629520 5.167727 5.430830 6.155269 4.742374 15 C 3.465511 2.508781 2.764112 2.727495 1.517454 16 H 3.797524 2.799896 2.613613 3.144366 2.139880 17 H 4.308959 3.460069 3.781454 3.705093 2.166607 18 H 3.698478 2.691951 3.030882 2.455199 2.149474 19 O 2.595127 2.334658 3.307328 2.543868 1.480055 20 O 3.843273 3.544930 4.420680 3.750740 2.338509 21 O 4.155519 3.755535 3.911098 4.585777 2.480950 22 O 4.864058 4.591571 5.001839 5.309949 3.174522 23 H 4.664380 4.315825 4.871540 4.869368 2.829775 6 7 8 9 10 6 C 0.000000 7 H 1.094932 0.000000 8 C 1.523354 2.142026 0.000000 9 H 2.132880 2.482065 1.090618 0.000000 10 H 2.148201 3.043795 1.088268 1.748578 0.000000 11 C 2.528675 2.727008 1.522202 2.153458 2.152620 12 H 2.799954 3.097035 2.162168 3.060496 2.500691 13 H 2.782136 2.528379 2.170222 2.519095 3.066182 14 H 3.472572 3.721498 2.160023 2.480550 2.491323 15 C 2.546861 2.869793 3.905130 4.223152 4.138330 16 H 2.754992 2.665442 4.243485 4.556872 4.700572 17 H 2.821994 3.342083 4.130615 4.673779 4.178801 18 H 3.489972 3.796728 4.721213 4.876215 4.873055 19 O 2.510579 3.371887 2.908079 3.006472 2.647901 20 O 2.971320 3.988808 3.344997 3.773026 2.777145 21 O 1.418677 1.947126 2.459074 3.369372 2.779766 22 O 2.350793 3.199249 2.769577 3.796442 2.531934 23 H 2.514117 3.488345 3.044559 3.931700 2.631970 11 12 13 14 15 11 C 0.000000 12 H 1.088044 0.000000 13 H 1.091468 1.764162 0.000000 14 H 1.089315 1.764480 1.763348 0.000000 15 C 5.069782 5.192002 5.253645 5.991090 0.000000 16 H 5.193103 5.302075 5.162352 6.193093 1.089111 17 H 5.192331 5.099032 5.507725 6.121370 1.086077 18 H 6.000292 6.196248 6.194300 6.861449 1.089235 19 O 4.398362 4.733908 4.950753 4.976562 2.431138 20 O 4.667003 4.727941 5.383331 5.238080 2.810649 21 O 2.943863 2.656452 3.260437 3.958625 2.773432 22 O 3.231758 2.704302 3.916351 4.019308 3.516512 23 H 3.865942 3.518946 4.578475 4.602076 3.064718 16 17 18 19 20 16 H 0.000000 17 H 1.757100 0.000000 18 H 1.771712 1.774549 0.000000 19 O 3.377828 2.711083 2.666603 0.000000 20 O 3.820682 2.559037 3.130319 1.295954 0.000000 21 O 2.878120 2.537044 3.841797 3.282491 3.205884 22 O 3.938861 2.963259 4.456447 3.356127 2.781352 23 H 3.716369 2.424990 3.861380 2.722249 1.925586 21 22 23 21 O 0.000000 22 O 1.421895 0.000000 23 H 1.891249 0.970701 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.979532 2.450549 -0.610081 2 6 0 -1.534943 1.866771 0.121143 3 1 0 -1.419626 2.332648 1.098505 4 1 0 -2.589488 1.894070 -0.148219 5 6 0 -1.049540 0.426701 0.183327 6 6 0 0.466363 0.371620 0.514823 7 1 0 0.585088 1.068994 1.350557 8 6 0 1.390494 0.803750 -0.616482 9 1 0 1.049944 1.772505 -0.983886 10 1 0 1.301997 0.105082 -1.446156 11 6 0 2.842543 0.899899 -0.169929 12 1 0 3.208818 -0.069284 0.162285 13 1 0 2.955871 1.605727 0.654852 14 1 0 3.472629 1.239892 -0.990906 15 6 0 -1.876866 -0.392771 1.156295 16 1 0 -1.698544 -0.035114 2.169431 17 1 0 -1.606338 -1.444110 1.123663 18 1 0 -2.936269 -0.285855 0.926802 19 8 0 -1.328408 -0.055240 -1.187996 20 8 0 -1.084402 -1.313725 -1.378186 21 8 0 0.859159 -0.845866 1.128080 22 8 0 1.168552 -1.844266 0.164099 23 1 0 0.307939 -2.018132 -0.249879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6814472 1.1007601 0.9458877 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.3239002879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 625.3071529256 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p23.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 = 0.7547 S= 0.5023 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) = -537.182380464 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10221500D+03 **** Warning!!: The largest beta MO coefficient is 0.10251992D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.61D+01 1.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.08D+01 3.23D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.59D-01 1.21D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-02 1.56D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-04 9.83D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.57D-06 6.68D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.64D-08 9.28D-06. 52 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-10 7.91D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.83D-12 8.28D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.51D-14 1.05D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 72 vectors. Isotropic polarizability for W= 0.000000 92.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38807 -19.34045 -19.31228 -19.29725 -10.37701 Alpha occ. eigenvalues -- -10.35761 -10.30210 -10.29425 -10.29134 -10.27305 Alpha occ. eigenvalues -- -1.32549 -1.23265 -1.02960 -0.99721 -0.89848 Alpha occ. eigenvalues -- -0.87758 -0.81624 -0.78812 -0.71008 -0.68921 Alpha occ. eigenvalues -- -0.63960 -0.62549 -0.60694 -0.59081 -0.57977 Alpha occ. eigenvalues -- -0.55872 -0.53122 -0.51168 -0.50679 -0.50073 Alpha occ. eigenvalues -- -0.49402 -0.48903 -0.47256 -0.45622 -0.44369 Alpha occ. eigenvalues -- -0.43014 -0.42752 -0.39019 -0.38194 -0.38119 Alpha occ. eigenvalues -- -0.34859 Alpha virt. eigenvalues -- 0.02534 0.03340 0.03726 0.04084 0.05248 Alpha virt. eigenvalues -- 0.05564 0.05627 0.05955 0.06512 0.07482 Alpha virt. eigenvalues -- 0.07755 0.08021 0.08957 0.09543 0.10522 Alpha virt. eigenvalues -- 0.10655 0.11032 0.11233 0.11797 0.12168 Alpha virt. eigenvalues -- 0.12513 0.13157 0.13539 0.13946 0.14116 Alpha virt. eigenvalues -- 0.14393 0.14659 0.15438 0.15513 0.16465 Alpha virt. eigenvalues -- 0.16631 0.17208 0.17321 0.17676 0.18217 Alpha virt. eigenvalues -- 0.19067 0.19825 0.20078 0.20286 0.21010 Alpha virt. eigenvalues -- 0.21538 0.21608 0.22249 0.22598 0.23623 Alpha virt. eigenvalues -- 0.23794 0.24053 0.24824 0.25300 0.25586 Alpha virt. eigenvalues -- 0.25620 0.26619 0.27119 0.27200 0.27622 Alpha virt. eigenvalues -- 0.28035 0.28606 0.28914 0.29267 0.29415 Alpha virt. eigenvalues -- 0.29934 0.30323 0.31214 0.31502 0.31827 Alpha virt. eigenvalues -- 0.32823 0.33396 0.33476 0.34138 0.34419 Alpha virt. eigenvalues -- 0.34721 0.35270 0.35554 0.36430 0.36543 Alpha virt. eigenvalues -- 0.37291 0.37686 0.38043 0.38287 0.38959 Alpha virt. eigenvalues -- 0.39114 0.39206 0.39842 0.40402 0.40814 Alpha virt. eigenvalues -- 0.41915 0.42058 0.42212 0.42720 0.43053 Alpha virt. eigenvalues -- 0.43720 0.44030 0.44467 0.44623 0.45121 Alpha virt. eigenvalues -- 0.45502 0.45857 0.46496 0.46723 0.47090 Alpha virt. eigenvalues -- 0.47683 0.48240 0.48387 0.48790 0.49330 Alpha virt. eigenvalues -- 0.49473 0.49757 0.50241 0.50890 0.50932 Alpha virt. eigenvalues -- 0.52384 0.53376 0.53443 0.53823 0.54043 Alpha virt. eigenvalues -- 0.54869 0.55229 0.56086 0.56640 0.56918 Alpha virt. eigenvalues -- 0.57132 0.57503 0.57814 0.58485 0.58953 Alpha virt. eigenvalues -- 0.59366 0.60093 0.60624 0.61152 0.61676 Alpha virt. eigenvalues -- 0.62690 0.62867 0.63397 0.64152 0.64548 Alpha virt. eigenvalues -- 0.64977 0.66310 0.66674 0.67409 0.67659 Alpha virt. eigenvalues -- 0.69091 0.69331 0.70003 0.70725 0.71152 Alpha virt. eigenvalues -- 0.71784 0.72155 0.73615 0.73760 0.74747 Alpha virt. eigenvalues -- 0.75776 0.76403 0.77088 0.77153 0.77887 Alpha virt. eigenvalues -- 0.78500 0.79053 0.79433 0.80440 0.80555 Alpha virt. eigenvalues -- 0.81424 0.81574 0.81918 0.82624 0.83356 Alpha virt. eigenvalues -- 0.83565 0.83848 0.84567 0.85762 0.86441 Alpha virt. eigenvalues -- 0.86936 0.87495 0.88328 0.88938 0.89113 Alpha virt. eigenvalues -- 0.89377 0.90513 0.90863 0.91116 0.91616 Alpha virt. eigenvalues -- 0.92301 0.92931 0.93297 0.93722 0.94181 Alpha virt. eigenvalues -- 0.94939 0.95435 0.96180 0.96828 0.97135 Alpha virt. eigenvalues -- 0.98078 0.98207 0.98972 0.99329 1.00008 Alpha virt. eigenvalues -- 1.00877 1.00918 1.01619 1.03575 1.04091 Alpha virt. eigenvalues -- 1.04461 1.04954 1.05676 1.06253 1.06941 Alpha virt. eigenvalues -- 1.06980 1.07830 1.08138 1.08749 1.08918 Alpha virt. eigenvalues -- 1.09523 1.09988 1.10972 1.11305 1.11685 Alpha virt. eigenvalues -- 1.12121 1.12560 1.13421 1.14471 1.14655 Alpha virt. eigenvalues -- 1.15344 1.15611 1.17400 1.18372 1.18431 Alpha virt. eigenvalues -- 1.18878 1.19810 1.20799 1.21149 1.21961 Alpha virt. eigenvalues -- 1.22925 1.23939 1.24460 1.25208 1.26277 Alpha virt. eigenvalues -- 1.26922 1.27501 1.27909 1.28020 1.29059 Alpha virt. eigenvalues -- 1.29687 1.30264 1.30566 1.31440 1.32098 Alpha virt. eigenvalues -- 1.32408 1.33878 1.34830 1.35358 1.35696 Alpha virt. eigenvalues -- 1.36700 1.36904 1.37943 1.38690 1.39557 Alpha virt. eigenvalues -- 1.39779 1.40100 1.40600 1.41561 1.42175 Alpha virt. eigenvalues -- 1.42620 1.43902 1.44096 1.44922 1.46930 Alpha virt. eigenvalues -- 1.47743 1.47860 1.48800 1.49114 1.49562 Alpha virt. eigenvalues -- 1.50375 1.51471 1.52172 1.52326 1.53107 Alpha virt. eigenvalues -- 1.54315 1.54528 1.55082 1.55733 1.56909 Alpha virt. eigenvalues -- 1.57247 1.58690 1.58822 1.59058 1.59767 Alpha virt. eigenvalues -- 1.60501 1.60963 1.61617 1.61861 1.62899 Alpha virt. eigenvalues -- 1.63169 1.63534 1.64028 1.64213 1.65068 Alpha virt. eigenvalues -- 1.65796 1.66554 1.67078 1.67486 1.68491 Alpha virt. eigenvalues -- 1.69578 1.70074 1.71215 1.71453 1.72397 Alpha virt. eigenvalues -- 1.72941 1.74094 1.74412 1.75052 1.75721 Alpha virt. eigenvalues -- 1.76469 1.76551 1.78554 1.78830 1.78965 Alpha virt. eigenvalues -- 1.79675 1.80259 1.80709 1.81447 1.82772 Alpha virt. eigenvalues -- 1.84476 1.84739 1.85780 1.86276 1.86695 Alpha virt. eigenvalues -- 1.87655 1.88053 1.88482 1.89811 1.90810 Alpha virt. eigenvalues -- 1.91188 1.92400 1.92931 1.94691 1.95454 Alpha virt. eigenvalues -- 1.96360 1.97072 1.98530 1.98622 2.00104 Alpha virt. eigenvalues -- 2.00611 2.01331 2.03039 2.03351 2.03974 Alpha virt. eigenvalues -- 2.04470 2.05091 2.06904 2.07158 2.07774 Alpha virt. eigenvalues -- 2.09952 2.10618 2.11459 2.12336 2.12687 Alpha virt. eigenvalues -- 2.13664 2.14779 2.14969 2.16391 2.16635 Alpha virt. eigenvalues -- 2.17439 2.19148 2.19454 2.20340 2.21473 Alpha virt. eigenvalues -- 2.22484 2.22938 2.23170 2.23956 2.24785 Alpha virt. eigenvalues -- 2.25328 2.27383 2.28356 2.30276 2.31648 Alpha virt. eigenvalues -- 2.32464 2.33179 2.34237 2.35521 2.35757 Alpha virt. eigenvalues -- 2.36157 2.37073 2.38041 2.38872 2.40129 Alpha virt. eigenvalues -- 2.42474 2.43301 2.44097 2.46298 2.47059 Alpha virt. eigenvalues -- 2.48629 2.49288 2.51620 2.52210 2.53362 Alpha virt. eigenvalues -- 2.55914 2.56603 2.58179 2.59329 2.61989 Alpha virt. eigenvalues -- 2.63585 2.64410 2.65308 2.65718 2.67427 Alpha virt. eigenvalues -- 2.69925 2.70769 2.70938 2.73051 2.73805 Alpha virt. eigenvalues -- 2.75211 2.77963 2.80046 2.81201 2.81768 Alpha virt. eigenvalues -- 2.83964 2.85321 2.87739 2.89456 2.90554 Alpha virt. eigenvalues -- 2.93647 2.95106 2.98076 3.00967 3.01900 Alpha virt. eigenvalues -- 3.03038 3.04610 3.05078 3.06304 3.09572 Alpha virt. eigenvalues -- 3.11313 3.12091 3.14874 3.16411 3.17495 Alpha virt. eigenvalues -- 3.20375 3.21937 3.23327 3.25673 3.27801 Alpha virt. eigenvalues -- 3.28333 3.28953 3.30187 3.31969 3.32913 Alpha virt. eigenvalues -- 3.32943 3.34315 3.35507 3.36615 3.39056 Alpha virt. eigenvalues -- 3.40322 3.40775 3.42208 3.42908 3.44718 Alpha virt. eigenvalues -- 3.45670 3.46874 3.47757 3.48256 3.50069 Alpha virt. eigenvalues -- 3.51648 3.52826 3.53881 3.54314 3.54722 Alpha virt. eigenvalues -- 3.56155 3.57985 3.59105 3.59383 3.60690 Alpha virt. eigenvalues -- 3.61651 3.61960 3.63688 3.64422 3.65555 Alpha virt. eigenvalues -- 3.67130 3.67324 3.68402 3.68987 3.70443 Alpha virt. eigenvalues -- 3.71767 3.72717 3.73321 3.73695 3.74552 Alpha virt. eigenvalues -- 3.75542 3.76660 3.77190 3.77706 3.79421 Alpha virt. eigenvalues -- 3.80279 3.81635 3.83118 3.83841 3.85299 Alpha virt. eigenvalues -- 3.87040 3.88208 3.88822 3.90277 3.90959 Alpha virt. eigenvalues -- 3.92370 3.93612 3.95343 3.96844 3.97671 Alpha virt. eigenvalues -- 3.99118 3.99677 4.02073 4.02710 4.03303 Alpha virt. eigenvalues -- 4.04559 4.05173 4.06369 4.06677 4.07989 Alpha virt. eigenvalues -- 4.08164 4.08941 4.11111 4.12382 4.12476 Alpha virt. eigenvalues -- 4.15009 4.15705 4.16505 4.17276 4.20120 Alpha virt. eigenvalues -- 4.20817 4.22085 4.22510 4.25288 4.26327 Alpha virt. eigenvalues -- 4.28065 4.28764 4.30085 4.32910 4.33411 Alpha virt. eigenvalues -- 4.36249 4.36909 4.37323 4.39139 4.40752 Alpha virt. eigenvalues -- 4.41930 4.44114 4.44604 4.45348 4.47821 Alpha virt. eigenvalues -- 4.48881 4.49373 4.51633 4.52695 4.53888 Alpha virt. eigenvalues -- 4.53930 4.55678 4.56582 4.58383 4.60213 Alpha virt. eigenvalues -- 4.61876 4.62178 4.63595 4.64141 4.65147 Alpha virt. eigenvalues -- 4.66195 4.67451 4.69042 4.71215 4.71840 Alpha virt. eigenvalues -- 4.73381 4.74389 4.75901 4.76080 4.76960 Alpha virt. eigenvalues -- 4.79848 4.80412 4.81798 4.82816 4.84042 Alpha virt. eigenvalues -- 4.86313 4.88733 4.89864 4.90943 4.91442 Alpha virt. eigenvalues -- 4.94103 4.96280 4.97046 4.99610 5.00077 Alpha virt. eigenvalues -- 5.00763 5.02682 5.04315 5.06357 5.06527 Alpha virt. eigenvalues -- 5.07928 5.10620 5.11048 5.12067 5.13890 Alpha virt. eigenvalues -- 5.14815 5.16207 5.16429 5.18355 5.19889 Alpha virt. eigenvalues -- 5.21047 5.21526 5.23718 5.24317 5.24879 Alpha virt. eigenvalues -- 5.26050 5.27831 5.29096 5.30581 5.30903 Alpha virt. eigenvalues -- 5.32568 5.35837 5.37662 5.38859 5.41277 Alpha virt. eigenvalues -- 5.42575 5.44051 5.47885 5.48375 5.48911 Alpha virt. eigenvalues -- 5.52147 5.53223 5.55128 5.56059 5.57106 Alpha virt. eigenvalues -- 5.58816 5.62037 5.65989 5.67455 5.70855 Alpha virt. eigenvalues -- 5.72279 5.72899 5.78826 5.81965 5.84613 Alpha virt. eigenvalues -- 5.86348 5.89142 5.92122 5.92881 5.96439 Alpha virt. eigenvalues -- 5.97083 5.97749 5.99050 6.01591 6.03473 Alpha virt. eigenvalues -- 6.05405 6.07061 6.07907 6.10215 6.13115 Alpha virt. eigenvalues -- 6.15064 6.20987 6.27539 6.29143 6.36057 Alpha virt. eigenvalues -- 6.37985 6.40254 6.45200 6.47067 6.50716 Alpha virt. eigenvalues -- 6.52955 6.53153 6.54314 6.56820 6.57911 Alpha virt. eigenvalues -- 6.60192 6.61905 6.63559 6.65845 6.67350 Alpha virt. eigenvalues -- 6.69674 6.70643 6.72867 6.74918 6.77112 Alpha virt. eigenvalues -- 6.81089 6.84811 6.87382 6.89127 6.91522 Alpha virt. eigenvalues -- 6.96364 6.99482 7.02191 7.04968 7.06693 Alpha virt. eigenvalues -- 7.07614 7.09555 7.12400 7.13093 7.18237 Alpha virt. eigenvalues -- 7.21812 7.23922 7.28503 7.30138 7.34728 Alpha virt. eigenvalues -- 7.37116 7.44743 7.48102 7.51880 7.54225 Alpha virt. eigenvalues -- 7.74212 7.80469 7.88020 7.94397 8.04374 Alpha virt. eigenvalues -- 8.25027 8.43231 8.47149 14.09539 15.78557 Alpha virt. eigenvalues -- 15.94005 16.17048 17.53432 17.70278 18.15449 Alpha virt. eigenvalues -- 18.47205 18.65436 19.57895 Beta occ. eigenvalues -- -19.37854 -19.32423 -19.31224 -19.29714 -10.37736 Beta occ. eigenvalues -- -10.35737 -10.30210 -10.29403 -10.29136 -10.27305 Beta occ. eigenvalues -- -1.29666 -1.23229 -1.02367 -0.97840 -0.88820 Beta occ. eigenvalues -- -0.87004 -0.81535 -0.78720 -0.70861 -0.67989 Beta occ. eigenvalues -- -0.63564 -0.60635 -0.58925 -0.58294 -0.57370 Beta occ. eigenvalues -- -0.53315 -0.52346 -0.50898 -0.50218 -0.49971 Beta occ. eigenvalues -- -0.49314 -0.48023 -0.46591 -0.45364 -0.43987 Beta occ. eigenvalues -- -0.42860 -0.42700 -0.38535 -0.36417 -0.35116 Beta virt. eigenvalues -- -0.05050 0.02532 0.03349 0.03718 0.04112 Beta virt. eigenvalues -- 0.05250 0.05586 0.05645 0.05974 0.06512 Beta virt. eigenvalues -- 0.07493 0.07788 0.08027 0.08970 0.09566 Beta virt. eigenvalues -- 0.10541 0.10706 0.11049 0.11283 0.11801 Beta virt. eigenvalues -- 0.12277 0.12558 0.13181 0.13640 0.13998 Beta virt. eigenvalues -- 0.14140 0.14415 0.14677 0.15465 0.15524 Beta virt. eigenvalues -- 0.16534 0.16670 0.17322 0.17362 0.17893 Beta virt. eigenvalues -- 0.18291 0.19190 0.19850 0.20140 0.20451 Beta virt. eigenvalues -- 0.21043 0.21578 0.21794 0.22328 0.22964 Beta virt. eigenvalues -- 0.23633 0.23813 0.24090 0.24954 0.25360 Beta virt. eigenvalues -- 0.25595 0.25725 0.26633 0.27252 0.27586 Beta virt. eigenvalues -- 0.27817 0.28132 0.28661 0.29135 0.29297 Beta virt. eigenvalues -- 0.29452 0.30013 0.30375 0.31289 0.31528 Beta virt. eigenvalues -- 0.31839 0.32875 0.33436 0.33489 0.34166 Beta virt. eigenvalues -- 0.34493 0.34759 0.35355 0.35629 0.36465 Beta virt. eigenvalues -- 0.36560 0.37302 0.37694 0.38059 0.38297 Beta virt. eigenvalues -- 0.38985 0.39138 0.39231 0.39938 0.40412 Beta virt. eigenvalues -- 0.40835 0.41948 0.42074 0.42260 0.42719 Beta virt. eigenvalues -- 0.43062 0.43737 0.44058 0.44469 0.44688 Beta virt. eigenvalues -- 0.45163 0.45559 0.45848 0.46540 0.46736 Beta virt. eigenvalues -- 0.47128 0.47739 0.48245 0.48425 0.48821 Beta virt. eigenvalues -- 0.49334 0.49524 0.49805 0.50272 0.50894 Beta virt. eigenvalues -- 0.50939 0.52406 0.53373 0.53437 0.53896 Beta virt. eigenvalues -- 0.54086 0.54925 0.55255 0.56084 0.56655 Beta virt. eigenvalues -- 0.56927 0.57167 0.57527 0.57821 0.58521 Beta virt. eigenvalues -- 0.59012 0.59396 0.60124 0.60658 0.61166 Beta virt. eigenvalues -- 0.61684 0.62706 0.62930 0.63412 0.64243 Beta virt. eigenvalues -- 0.64581 0.65085 0.66335 0.66700 0.67464 Beta virt. eigenvalues -- 0.67713 0.69169 0.69358 0.70025 0.70780 Beta virt. eigenvalues -- 0.71222 0.71806 0.72245 0.73637 0.73832 Beta virt. eigenvalues -- 0.74783 0.75808 0.76462 0.77151 0.77194 Beta virt. eigenvalues -- 0.78008 0.78581 0.79096 0.79495 0.80525 Beta virt. eigenvalues -- 0.80592 0.81455 0.81735 0.82031 0.82667 Beta virt. eigenvalues -- 0.83436 0.83588 0.83898 0.84656 0.85835 Beta virt. eigenvalues -- 0.86528 0.87063 0.87525 0.88371 0.89012 Beta virt. eigenvalues -- 0.89187 0.89423 0.90563 0.90913 0.91206 Beta virt. eigenvalues -- 0.91663 0.92313 0.92979 0.93341 0.93769 Beta virt. eigenvalues -- 0.94318 0.95085 0.95514 0.96253 0.96844 Beta virt. eigenvalues -- 0.97230 0.98199 0.98249 0.99066 0.99382 Beta virt. eigenvalues -- 1.00092 1.00988 1.01000 1.01647 1.03624 Beta virt. eigenvalues -- 1.04110 1.04491 1.05013 1.05717 1.06327 Beta virt. eigenvalues -- 1.06988 1.07109 1.07912 1.08181 1.08760 Beta virt. eigenvalues -- 1.08977 1.09538 1.10000 1.11013 1.11361 Beta virt. eigenvalues -- 1.11709 1.12154 1.12630 1.13499 1.14529 Beta virt. eigenvalues -- 1.14769 1.15381 1.15763 1.17448 1.18398 Beta virt. eigenvalues -- 1.18518 1.18916 1.19834 1.20801 1.21173 Beta virt. eigenvalues -- 1.21984 1.22935 1.24037 1.24479 1.25244 Beta virt. eigenvalues -- 1.26294 1.26990 1.27570 1.27958 1.28075 Beta virt. eigenvalues -- 1.29104 1.29694 1.30307 1.30600 1.31492 Beta virt. eigenvalues -- 1.32208 1.32507 1.33963 1.34920 1.35453 Beta virt. eigenvalues -- 1.35723 1.36783 1.36953 1.38042 1.38728 Beta virt. eigenvalues -- 1.39662 1.39839 1.40137 1.40629 1.41597 Beta virt. eigenvalues -- 1.42247 1.42772 1.43935 1.44202 1.45061 Beta virt. eigenvalues -- 1.46975 1.47799 1.47960 1.48936 1.49294 Beta virt. eigenvalues -- 1.49628 1.50475 1.51591 1.52187 1.52342 Beta virt. eigenvalues -- 1.53181 1.54381 1.54549 1.55236 1.55812 Beta virt. eigenvalues -- 1.56983 1.57350 1.58750 1.58855 1.59106 Beta virt. eigenvalues -- 1.59783 1.60592 1.61031 1.61662 1.61925 Beta virt. eigenvalues -- 1.62944 1.63206 1.63677 1.64079 1.64261 Beta virt. eigenvalues -- 1.65131 1.65847 1.66661 1.67138 1.67587 Beta virt. eigenvalues -- 1.68532 1.69640 1.70169 1.71287 1.71516 Beta virt. eigenvalues -- 1.72436 1.73014 1.74184 1.74483 1.75194 Beta virt. eigenvalues -- 1.75757 1.76568 1.76650 1.78640 1.78880 Beta virt. eigenvalues -- 1.79094 1.79735 1.80318 1.80751 1.81504 Beta virt. eigenvalues -- 1.82842 1.84638 1.84800 1.85830 1.86343 Beta virt. eigenvalues -- 1.86784 1.87747 1.88178 1.88593 1.89885 Beta virt. eigenvalues -- 1.90921 1.91252 1.92479 1.93057 1.94760 Beta virt. eigenvalues -- 1.95600 1.96399 1.97201 1.98653 1.98713 Beta virt. eigenvalues -- 2.00348 2.00816 2.01443 2.03193 2.03445 Beta virt. eigenvalues -- 2.04156 2.04583 2.05160 2.07034 2.07267 Beta virt. eigenvalues -- 2.07861 2.10089 2.10892 2.11730 2.12469 Beta virt. eigenvalues -- 2.12762 2.13913 2.14898 2.15097 2.16517 Beta virt. eigenvalues -- 2.16753 2.17988 2.19328 2.19552 2.20458 Beta virt. eigenvalues -- 2.21680 2.22701 2.23230 2.23302 2.24342 Beta virt. eigenvalues -- 2.24870 2.25515 2.27490 2.28600 2.30406 Beta virt. eigenvalues -- 2.31794 2.32679 2.33480 2.34684 2.35820 Beta virt. eigenvalues -- 2.35876 2.36358 2.37352 2.38339 2.39333 Beta virt. eigenvalues -- 2.40259 2.42900 2.43733 2.44481 2.46436 Beta virt. eigenvalues -- 2.47183 2.48922 2.49443 2.51858 2.52359 Beta virt. eigenvalues -- 2.53763 2.56138 2.56877 2.58382 2.59685 Beta virt. eigenvalues -- 2.62151 2.63917 2.64675 2.65570 2.66020 Beta virt. eigenvalues -- 2.67627 2.70132 2.70932 2.71342 2.73549 Beta virt. eigenvalues -- 2.74213 2.75394 2.78240 2.80255 2.81378 Beta virt. eigenvalues -- 2.82125 2.84247 2.85561 2.87942 2.89625 Beta virt. eigenvalues -- 2.90726 2.93784 2.95380 2.98342 3.01167 Beta virt. eigenvalues -- 3.02121 3.03222 3.04895 3.05225 3.06569 Beta virt. eigenvalues -- 3.09663 3.11545 3.12455 3.14933 3.16643 Beta virt. eigenvalues -- 3.17626 3.20596 3.22382 3.23391 3.25852 Beta virt. eigenvalues -- 3.28019 3.28453 3.29101 3.30595 3.32113 Beta virt. eigenvalues -- 3.32960 3.33116 3.34503 3.35626 3.37157 Beta virt. eigenvalues -- 3.39145 3.40548 3.40902 3.42284 3.43155 Beta virt. eigenvalues -- 3.44798 3.45733 3.46963 3.47946 3.48421 Beta virt. eigenvalues -- 3.50149 3.51733 3.52912 3.53931 3.54403 Beta virt. eigenvalues -- 3.54823 3.56204 3.58027 3.59230 3.59477 Beta virt. eigenvalues -- 3.60733 3.61703 3.62007 3.63784 3.64469 Beta virt. eigenvalues -- 3.65654 3.67185 3.67473 3.68442 3.69028 Beta virt. eigenvalues -- 3.70480 3.71819 3.72763 3.73379 3.73753 Beta virt. eigenvalues -- 3.74579 3.75604 3.76711 3.77246 3.77745 Beta virt. eigenvalues -- 3.79444 3.80383 3.81723 3.83204 3.83882 Beta virt. eigenvalues -- 3.85356 3.87096 3.88266 3.88947 3.90338 Beta virt. eigenvalues -- 3.91032 3.92428 3.93684 3.95389 3.96995 Beta virt. eigenvalues -- 3.97772 3.99157 3.99705 4.02132 4.02767 Beta virt. eigenvalues -- 4.03348 4.04596 4.05269 4.06415 4.06727 Beta virt. eigenvalues -- 4.08037 4.08227 4.08993 4.11185 4.12493 Beta virt. eigenvalues -- 4.12620 4.15077 4.15741 4.16569 4.17382 Beta virt. eigenvalues -- 4.20172 4.20934 4.22128 4.22637 4.25388 Beta virt. eigenvalues -- 4.26380 4.28133 4.28837 4.30146 4.33011 Beta virt. eigenvalues -- 4.33455 4.36306 4.36966 4.37360 4.39198 Beta virt. eigenvalues -- 4.40816 4.42010 4.44215 4.44872 4.45491 Beta virt. eigenvalues -- 4.47946 4.49062 4.49514 4.51800 4.52800 Beta virt. eigenvalues -- 4.53995 4.54515 4.55993 4.56704 4.58636 Beta virt. eigenvalues -- 4.60269 4.61973 4.62485 4.63621 4.64167 Beta virt. eigenvalues -- 4.65461 4.66398 4.68048 4.69125 4.71294 Beta virt. eigenvalues -- 4.71935 4.73596 4.74478 4.75970 4.76490 Beta virt. eigenvalues -- 4.77405 4.80133 4.80549 4.82291 4.82941 Beta virt. eigenvalues -- 4.84492 4.87007 4.88960 4.90218 4.91086 Beta virt. eigenvalues -- 4.91843 4.94200 4.96517 4.97079 4.99681 Beta virt. eigenvalues -- 5.00192 5.00824 5.02773 5.04569 5.06449 Beta virt. eigenvalues -- 5.06662 5.07965 5.10810 5.11170 5.12148 Beta virt. eigenvalues -- 5.14004 5.14865 5.16284 5.16524 5.18555 Beta virt. eigenvalues -- 5.19989 5.21121 5.21665 5.23777 5.24382 Beta virt. eigenvalues -- 5.24928 5.26091 5.27999 5.29386 5.30628 Beta virt. eigenvalues -- 5.31013 5.32605 5.35928 5.37731 5.38886 Beta virt. eigenvalues -- 5.41354 5.42609 5.44090 5.47927 5.48429 Beta virt. eigenvalues -- 5.48940 5.52192 5.53338 5.55273 5.56135 Beta virt. eigenvalues -- 5.57125 5.58857 5.62055 5.66108 5.67528 Beta virt. eigenvalues -- 5.70920 5.72409 5.72963 5.78938 5.82387 Beta virt. eigenvalues -- 5.84673 5.86555 5.89693 5.92188 5.92952 Beta virt. eigenvalues -- 5.96820 5.97215 5.97932 5.99498 6.01928 Beta virt. eigenvalues -- 6.03551 6.05643 6.07457 6.08136 6.11522 Beta virt. eigenvalues -- 6.14116 6.15293 6.21334 6.28430 6.29507 Beta virt. eigenvalues -- 6.38076 6.38853 6.42070 6.46382 6.48528 Beta virt. eigenvalues -- 6.51133 6.53463 6.53829 6.55745 6.57439 Beta virt. eigenvalues -- 6.59097 6.60539 6.62504 6.64352 6.67586 Beta virt. eigenvalues -- 6.67696 6.70276 6.72186 6.73778 6.75486 Beta virt. eigenvalues -- 6.78297 6.81605 6.85084 6.87895 6.93084 Beta virt. eigenvalues -- 6.94929 6.98588 7.00784 7.02806 7.06330 Beta virt. eigenvalues -- 7.08029 7.09325 7.09670 7.13118 7.13962 Beta virt. eigenvalues -- 7.19121 7.24119 7.25099 7.30393 7.31056 Beta virt. eigenvalues -- 7.37277 7.37510 7.45297 7.49124 7.53065 Beta virt. eigenvalues -- 7.56150 7.74286 7.80652 7.89034 7.94526 Beta virt. eigenvalues -- 8.05707 8.25074 8.43294 8.48122 14.12139 Beta virt. eigenvalues -- 15.79354 15.94036 16.17696 17.53434 17.70267 Beta virt. eigenvalues -- 18.15492 18.47204 18.65488 19.57921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.484347 0.457799 -0.021855 -0.025314 -0.135120 -0.129183 2 C 0.457799 7.770234 0.503663 0.511989 -1.371258 -0.083920 3 H -0.021855 0.503663 0.387885 0.017481 -0.107965 0.012446 4 H -0.025314 0.511989 0.017481 0.415836 -0.126039 0.038945 5 C -0.135120 -1.371258 -0.107965 -0.126039 8.441148 -0.706684 6 C -0.129183 -0.083920 0.012446 0.038945 -0.706684 7.372848 7 H 0.017447 0.035007 -0.004435 0.003291 -0.403821 -0.059199 8 C 0.003253 -0.101488 0.004598 -0.007706 0.133053 -0.370135 9 H -0.013434 -0.066735 -0.008168 -0.000155 0.032265 0.020185 10 H 0.005973 0.004437 0.000962 -0.002383 -0.119700 -0.104724 11 C -0.002074 0.009936 0.002312 0.000151 -0.047539 0.044377 12 H 0.000038 0.000244 0.000009 0.000012 -0.001466 -0.022455 13 H 0.000661 0.000435 0.000496 -0.000165 0.014862 -0.007722 14 H 0.000183 0.001473 0.000052 -0.000084 -0.012057 -0.000166 15 C 0.033869 -0.292272 -0.036213 -0.082568 -0.850783 -0.045694 16 H -0.002693 -0.079255 -0.007586 -0.005623 -0.008179 0.008940 17 H 0.004423 0.048478 0.000503 0.000319 -0.030009 -0.078530 18 H 0.001880 -0.041136 -0.003700 -0.020965 -0.088685 -0.010079 19 O 0.036182 0.060336 -0.001561 0.030599 -0.635077 0.181072 20 O -0.003913 0.037014 0.001731 -0.003233 -0.118988 -0.087403 21 O 0.008085 -0.018712 -0.002501 -0.002517 0.067552 -0.390158 22 O -0.000063 0.003707 -0.000459 0.000635 0.013157 -0.103265 23 H -0.001018 0.003581 0.000192 0.000200 0.021026 -0.007471 7 8 9 10 11 12 1 H 0.017447 0.003253 -0.013434 0.005973 -0.002074 0.000038 2 C 0.035007 -0.101488 -0.066735 0.004437 0.009936 0.000244 3 H -0.004435 0.004598 -0.008168 0.000962 0.002312 0.000009 4 H 0.003291 -0.007706 -0.000155 -0.002383 0.000151 0.000012 5 C -0.403821 0.133053 0.032265 -0.119700 -0.047539 -0.001466 6 C -0.059199 -0.370135 0.020185 -0.104724 0.044377 -0.022455 7 H 0.907888 -0.033007 0.018786 0.034235 -0.039009 0.000838 8 C -0.033007 6.203726 0.243008 0.503068 -0.080911 0.005791 9 H 0.018786 0.243008 0.555133 -0.067152 -0.105936 0.006068 10 H 0.034235 0.503068 -0.067152 0.515089 -0.020711 -0.008405 11 C -0.039009 -0.080911 -0.105936 -0.020711 6.107233 0.367648 12 H 0.000838 0.005791 0.006068 -0.008405 0.367648 0.336707 13 H -0.020786 0.032729 -0.007537 -0.007961 0.397775 0.007549 14 H -0.002605 -0.032809 -0.021480 0.015657 0.436501 -0.010724 15 C 0.006046 0.003735 -0.008698 0.020116 0.002517 -0.000249 16 H -0.003785 0.002930 0.001702 0.001036 -0.000951 0.000023 17 H -0.007533 -0.004392 -0.001291 0.000491 0.001230 -0.000006 18 H 0.001006 0.005111 -0.000126 0.000983 0.000234 0.000022 19 O 0.021380 0.062068 0.006589 0.005377 0.002869 0.000499 20 O 0.009762 0.021884 0.001473 0.012928 0.000457 0.000529 21 O 0.040819 -0.046862 -0.016841 0.006214 0.023348 0.009366 22 O -0.023514 -0.019732 0.015429 0.032622 -0.005625 0.003722 23 H -0.002587 -0.001245 0.000085 -0.012031 0.001174 0.001503 13 14 15 16 17 18 1 H 0.000661 0.000183 0.033869 -0.002693 0.004423 0.001880 2 C 0.000435 0.001473 -0.292272 -0.079255 0.048478 -0.041136 3 H 0.000496 0.000052 -0.036213 -0.007586 0.000503 -0.003700 4 H -0.000165 -0.000084 -0.082568 -0.005623 0.000319 -0.020965 5 C 0.014862 -0.012057 -0.850783 -0.008179 -0.030009 -0.088685 6 C -0.007722 -0.000166 -0.045694 0.008940 -0.078530 -0.010079 7 H -0.020786 -0.002605 0.006046 -0.003785 -0.007533 0.001006 8 C 0.032729 -0.032809 0.003735 0.002930 -0.004392 0.005111 9 H -0.007537 -0.021480 -0.008698 0.001702 -0.001291 -0.000126 10 H -0.007961 0.015657 0.020116 0.001036 0.000491 0.000983 11 C 0.397775 0.436501 0.002517 -0.000951 0.001230 0.000234 12 H 0.007549 -0.010724 -0.000249 0.000023 -0.000006 0.000022 13 H 0.375209 -0.009148 -0.001132 -0.000279 -0.000262 0.000069 14 H -0.009148 0.376770 0.002425 0.000066 0.000246 0.000041 15 C -0.001132 0.002425 7.302392 0.448058 0.341475 0.546708 16 H -0.000279 0.000066 0.448058 0.384529 -0.016133 0.009014 17 H -0.000262 0.000246 0.341475 -0.016133 0.382784 -0.009426 18 H 0.000069 0.000041 0.546708 0.009014 -0.009426 0.410402 19 O 0.000191 0.000130 0.062004 -0.001251 -0.003471 -0.012799 20 O 0.000011 -0.000333 0.010997 -0.010429 0.014305 0.009854 21 O -0.011844 0.002454 0.047143 0.013102 0.010089 0.002645 22 O -0.000315 0.000939 -0.001333 -0.002232 0.011017 -0.001197 23 H -0.000003 -0.000310 0.000341 -0.002329 0.001531 -0.000644 19 20 21 22 23 1 H 0.036182 -0.003913 0.008085 -0.000063 -0.001018 2 C 0.060336 0.037014 -0.018712 0.003707 0.003581 3 H -0.001561 0.001731 -0.002501 -0.000459 0.000192 4 H 0.030599 -0.003233 -0.002517 0.000635 0.000200 5 C -0.635077 -0.118988 0.067552 0.013157 0.021026 6 C 0.181072 -0.087403 -0.390158 -0.103265 -0.007471 7 H 0.021380 0.009762 0.040819 -0.023514 -0.002587 8 C 0.062068 0.021884 -0.046862 -0.019732 -0.001245 9 H 0.006589 0.001473 -0.016841 0.015429 0.000085 10 H 0.005377 0.012928 0.006214 0.032622 -0.012031 11 C 0.002869 0.000457 0.023348 -0.005625 0.001174 12 H 0.000499 0.000529 0.009366 0.003722 0.001503 13 H 0.000191 0.000011 -0.011844 -0.000315 -0.000003 14 H 0.000130 -0.000333 0.002454 0.000939 -0.000310 15 C 0.062004 0.010997 0.047143 -0.001333 0.000341 16 H -0.001251 -0.010429 0.013102 -0.002232 -0.002329 17 H -0.003471 0.014305 0.010089 0.011017 0.001531 18 H -0.012799 0.009854 0.002645 -0.001197 -0.000644 19 O 8.916679 -0.360125 0.008822 -0.008394 -0.003493 20 O -0.360125 8.934131 -0.003406 -0.007915 -0.024003 21 O 0.008822 -0.003406 9.091276 -0.256748 0.025287 22 O -0.008394 -0.007915 -0.256748 8.638863 0.155866 23 H -0.003493 -0.024003 0.025287 0.155866 0.536144 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005756 -0.005774 0.003833 -0.001037 0.007347 0.002304 2 C -0.005774 0.053716 0.002999 0.009660 -0.051660 -0.013852 3 H 0.003833 0.002999 -0.001027 0.000668 -0.004433 -0.002548 4 H -0.001037 0.009660 0.000668 0.003435 -0.017224 -0.000424 5 C 0.007347 -0.051660 -0.004433 -0.017224 -0.001307 0.028987 6 C 0.002304 -0.013852 -0.002548 -0.000424 0.028987 0.025089 7 H -0.002611 0.014646 0.000848 0.002182 -0.022981 -0.027422 8 C 0.002255 -0.003753 0.000210 -0.000940 0.005721 0.002795 9 H -0.000003 0.000159 -0.000506 0.000139 0.004385 -0.000657 10 H -0.000015 -0.001988 -0.000001 -0.000301 0.002736 -0.000267 11 C -0.000200 0.002437 0.000163 0.000313 -0.003980 -0.000513 12 H 0.000025 0.000350 0.000003 0.000030 0.000341 -0.001493 13 H 0.000013 0.000077 0.000024 0.000015 -0.000046 0.000501 14 H -0.000034 -0.000032 0.000001 0.000023 -0.000136 -0.000616 15 C -0.000701 -0.015591 -0.001159 -0.000079 0.022035 0.011606 16 H 0.000269 -0.007482 -0.001233 -0.001450 0.009564 -0.002552 17 H 0.000047 0.004618 0.000456 0.000761 -0.011364 0.006296 18 H -0.000013 0.003183 0.000172 0.000245 -0.005184 -0.000470 19 O -0.000097 0.017083 0.001600 0.005057 -0.005871 -0.004897 20 O -0.000033 -0.000743 -0.000192 -0.000334 0.034157 -0.013332 21 O 0.000134 -0.000376 -0.000026 -0.000189 0.007397 -0.002882 22 O -0.000022 -0.000154 -0.000026 0.000020 -0.000712 0.000758 23 H 0.000078 0.001214 0.000014 0.000077 0.000722 -0.001709 7 8 9 10 11 12 1 H -0.002611 0.002255 -0.000003 -0.000015 -0.000200 0.000025 2 C 0.014646 -0.003753 0.000159 -0.001988 0.002437 0.000350 3 H 0.000848 0.000210 -0.000506 -0.000001 0.000163 0.000003 4 H 0.002182 -0.000940 0.000139 -0.000301 0.000313 0.000030 5 C -0.022981 0.005721 0.004385 0.002736 -0.003980 0.000341 6 C -0.027422 0.002795 -0.000657 -0.000267 -0.000513 -0.001493 7 H 0.060055 -0.021143 -0.000197 -0.000672 0.002313 0.002063 8 C -0.021143 0.013014 0.001418 -0.000445 -0.001996 -0.002218 9 H -0.000197 0.001418 -0.004062 0.001141 -0.000438 -0.000642 10 H -0.000672 -0.000445 0.001141 0.000677 -0.001228 -0.000137 11 C 0.002313 -0.001996 -0.000438 -0.001228 0.001971 0.001316 12 H 0.002063 -0.002218 -0.000642 -0.000137 0.001316 0.000861 13 H -0.001898 0.001261 0.000012 -0.000100 0.000085 -0.000349 14 H -0.000730 0.001332 0.000605 0.000214 -0.001209 -0.000658 15 C 0.000552 0.001055 0.001035 0.001134 -0.000525 0.000223 16 H -0.005512 0.000192 -0.000118 0.000238 -0.000199 -0.000066 17 H 0.004529 -0.000122 0.000017 -0.000113 0.000277 0.000139 18 H 0.000598 -0.000164 0.000030 -0.000068 0.000056 0.000015 19 O -0.006382 0.007167 -0.000725 -0.001797 -0.001755 -0.000677 20 O 0.003111 -0.005076 -0.001117 -0.000126 0.002365 0.000569 21 O -0.004548 0.000977 -0.000202 -0.000563 0.000160 0.000143 22 O 0.000747 -0.000648 0.000254 0.000358 -0.000302 0.000115 23 H -0.000025 0.000052 -0.000346 -0.000237 0.000255 0.000096 13 14 15 16 17 18 1 H 0.000013 -0.000034 -0.000701 0.000269 0.000047 -0.000013 2 C 0.000077 -0.000032 -0.015591 -0.007482 0.004618 0.003183 3 H 0.000024 0.000001 -0.001159 -0.001233 0.000456 0.000172 4 H 0.000015 0.000023 -0.000079 -0.001450 0.000761 0.000245 5 C -0.000046 -0.000136 0.022035 0.009564 -0.011364 -0.005184 6 C 0.000501 -0.000616 0.011606 -0.002552 0.006296 -0.000470 7 H -0.001898 -0.000730 0.000552 -0.005512 0.004529 0.000598 8 C 0.001261 0.001332 0.001055 0.000192 -0.000122 -0.000164 9 H 0.000012 0.000605 0.001035 -0.000118 0.000017 0.000030 10 H -0.000100 0.000214 0.001134 0.000238 -0.000113 -0.000068 11 C 0.000085 -0.001209 -0.000525 -0.000199 0.000277 0.000056 12 H -0.000349 -0.000658 0.000223 -0.000066 0.000139 0.000015 13 H 0.000026 0.000473 -0.000066 -0.000018 0.000014 0.000001 14 H 0.000473 0.000986 -0.000129 -0.000017 0.000006 -0.000001 15 C -0.000066 -0.000129 0.010531 0.010137 -0.006856 -0.000178 16 H -0.000018 -0.000017 0.010137 0.003851 -0.002141 -0.003176 17 H 0.000014 0.000006 -0.006856 -0.002141 0.000984 0.002342 18 H 0.000001 -0.000001 -0.000178 -0.003176 0.002342 0.002103 19 O 0.000015 0.000313 -0.026692 -0.003173 0.004432 0.001780 20 O -0.000013 -0.000150 -0.004145 0.003166 -0.008155 -0.001206 21 O 0.000078 -0.000004 -0.000643 0.000273 -0.000416 -0.000259 22 O -0.000082 -0.000073 -0.000821 0.000048 -0.000150 0.000075 23 H 0.000051 -0.000029 -0.000384 -0.000096 0.000021 0.000085 19 20 21 22 23 1 H -0.000097 -0.000033 0.000134 -0.000022 0.000078 2 C 0.017083 -0.000743 -0.000376 -0.000154 0.001214 3 H 0.001600 -0.000192 -0.000026 -0.000026 0.000014 4 H 0.005057 -0.000334 -0.000189 0.000020 0.000077 5 C -0.005871 0.034157 0.007397 -0.000712 0.000722 6 C -0.004897 -0.013332 -0.002882 0.000758 -0.001709 7 H -0.006382 0.003111 -0.004548 0.000747 -0.000025 8 C 0.007167 -0.005076 0.000977 -0.000648 0.000052 9 H -0.000725 -0.001117 -0.000202 0.000254 -0.000346 10 H -0.001797 -0.000126 -0.000563 0.000358 -0.000237 11 C -0.001755 0.002365 0.000160 -0.000302 0.000255 12 H -0.000677 0.000569 0.000143 0.000115 0.000096 13 H 0.000015 -0.000013 0.000078 -0.000082 0.000051 14 H 0.000313 -0.000150 -0.000004 -0.000073 -0.000029 15 C -0.026692 -0.004145 -0.000643 -0.000821 -0.000384 16 H -0.003173 0.003166 0.000273 0.000048 -0.000096 17 H 0.004432 -0.008155 -0.000416 -0.000150 0.000021 18 H 0.001780 -0.001206 -0.000259 0.000075 0.000085 19 O 0.510025 -0.178429 0.000382 0.000382 -0.001672 20 O -0.178429 0.845731 0.000430 -0.000445 -0.000415 21 O 0.000382 0.000430 0.001293 0.000622 -0.000079 22 O 0.000382 -0.000445 0.000622 0.004945 -0.000823 23 H -0.001672 -0.000415 -0.000079 -0.000823 0.000123 Mulliken charges and spin densities: 1 2 1 H 0.280525 0.000008 2 C -1.393559 0.008738 3 H 0.262113 -0.000162 4 H 0.257294 0.000646 5 C 2.040306 -0.001505 6 C 0.527975 0.004702 7 H 0.503776 -0.002476 8 C -0.526666 0.000944 9 H 0.416829 0.000183 10 H 0.183879 -0.001559 11 C -1.095009 -0.000635 12 H 0.302736 0.000050 13 H 0.237166 0.000074 14 H 0.252779 0.000131 15 C -1.508886 0.000339 16 H 0.271325 0.000506 17 H 0.334162 -0.004378 18 H 0.200788 -0.000035 19 O -0.368625 0.316069 20 O -0.435330 0.675618 21 O -0.606614 0.001703 22 O -0.445164 0.004066 23 H 0.308202 -0.003028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.593628 0.009230 5 C 2.040306 -0.001505 6 C 1.031750 0.002226 8 C 0.074042 -0.000432 11 C -0.302328 -0.000379 15 C -0.702612 -0.003568 19 O -0.368625 0.316069 20 O -0.435330 0.675618 21 O -0.606614 0.001703 22 O -0.136962 0.001038 APT charges: 1 1 H 0.014564 2 C -0.012976 3 H 0.016000 4 H 0.007182 5 C 0.360829 6 C 0.353255 7 H -0.021186 8 C 0.030577 9 H -0.013740 10 H 0.001946 11 C 0.063833 12 H 0.012547 13 H -0.021146 14 H -0.023781 15 C -0.035015 16 H 0.025623 17 H 0.026714 18 H -0.002531 19 O -0.280999 20 O -0.166180 21 O -0.337340 22 O -0.304381 23 H 0.306206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.024770 5 C 0.360829 6 C 0.332068 8 C 0.018783 11 C 0.031453 15 C 0.014791 19 O -0.280999 20 O -0.166180 21 O -0.337340 22 O 0.001825 Electronic spatial extent (au): = 1477.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6395 Y= 3.1138 Z= 0.7821 Tot= 3.6049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5456 YY= -61.3371 ZZ= -64.1099 XY= 1.7819 XZ= -4.7301 YZ= 1.3205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7853 YY= 0.9938 ZZ= -1.7790 XY= 1.7819 XZ= -4.7301 YZ= 1.3205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7984 YYY= -10.4455 ZZZ= -0.0265 XYY= -7.1470 XXY= 2.3114 XXZ= -0.2470 XZZ= 1.5387 YZZ= 1.5878 YYZ= -2.9542 XYZ= 3.7963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.6029 YYYY= -540.9791 ZZZZ= -342.1371 XXXY= -7.0390 XXXZ= 7.2284 YYYX= 2.0311 YYYZ= 8.0449 ZZZX= 1.5597 ZZZY= 5.3744 XXYY= -268.8015 XXZZ= -229.7367 YYZZ= -147.9167 XXYZ= -2.2539 YYXZ= -1.1538 ZZXY= -2.2338 N-N= 6.253071529256D+02 E-N=-2.508187434949D+03 KE= 5.340802307972D+02 Exact polarizability: 97.340 -1.099 96.373 -2.093 3.618 84.504 Approx polarizability: 94.507 -3.358 108.279 0.533 6.715 98.374 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.46817 -0.16706 -0.15617 2 C(13) -0.00113 -1.26599 -0.45174 -0.42229 3 H(1) -0.00042 -1.89716 -0.67695 -0.63282 4 H(1) -0.00007 -0.29870 -0.10658 -0.09964 5 C(13) -0.00970 -10.90534 -3.89130 -3.63763 6 C(13) 0.00897 10.08632 3.59905 3.36444 7 H(1) 0.00008 0.33666 0.12013 0.11230 8 C(13) -0.00084 -0.94398 -0.33684 -0.31488 9 H(1) 0.00013 0.59022 0.21061 0.19688 10 H(1) -0.00002 -0.07043 -0.02513 -0.02349 11 C(13) -0.00002 -0.02357 -0.00841 -0.00786 12 H(1) 0.00002 0.07767 0.02771 0.02591 13 H(1) -0.00002 -0.09285 -0.03313 -0.03097 14 H(1) 0.00004 0.18667 0.06661 0.06227 15 C(13) 0.00290 3.26065 1.16348 1.08763 16 H(1) -0.00035 -1.57108 -0.56060 -0.52406 17 H(1) -0.00013 -0.57253 -0.20429 -0.19098 18 H(1) -0.00027 -1.21866 -0.43485 -0.40650 19 O(17) 0.04226 -25.61984 -9.14180 -8.54586 20 O(17) 0.04237 -25.68689 -9.16572 -8.56822 21 O(17) 0.00008 -0.05135 -0.01832 -0.01713 22 O(17) 0.00223 -1.34968 -0.48160 -0.45020 23 H(1) -0.00005 -0.20357 -0.07264 -0.06790 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004307 0.008152 -0.003844 2 Atom -0.004048 0.005285 -0.001238 3 Atom -0.002363 0.001967 0.000395 4 Atom -0.002067 0.004901 -0.002834 5 Atom -0.007707 -0.002866 0.010573 6 Atom 0.013170 -0.010085 -0.003086 7 Atom -0.001149 -0.000713 0.001862 8 Atom 0.005040 -0.000628 -0.004413 9 Atom 0.001634 0.002096 -0.003730 10 Atom 0.011116 -0.003475 -0.007642 11 Atom 0.002129 -0.000856 -0.001273 12 Atom 0.002272 -0.001243 -0.001029 13 Atom 0.001002 -0.000363 -0.000639 14 Atom 0.001626 -0.000529 -0.001097 15 Atom -0.012710 -0.000892 0.013602 16 Atom -0.003591 -0.002381 0.005972 17 Atom -0.007787 -0.005239 0.013026 18 Atom 0.001087 -0.005257 0.004170 19 Atom 1.379827 -0.761378 -0.618449 20 Atom 2.285070 -1.242027 -1.043043 21 Atom 0.011652 -0.010888 -0.000764 22 Atom -0.008026 0.000015 0.008011 23 Atom 0.004597 -0.006368 0.001771 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000883 0.000149 0.003048 2 Atom -0.000286 -0.000776 0.007018 3 Atom -0.000231 -0.000367 0.003597 4 Atom -0.005067 -0.002411 0.004435 5 Atom 0.001494 0.002534 0.009481 6 Atom 0.008279 0.015199 0.006573 7 Atom 0.001772 0.002846 0.003676 8 Atom 0.005396 0.002610 0.000533 9 Atom 0.005368 0.000741 0.000660 10 Atom 0.006422 -0.001056 -0.000181 11 Atom 0.001481 0.000887 0.000417 12 Atom 0.000677 0.001197 0.000243 13 Atom 0.001193 0.000954 0.000540 14 Atom 0.001198 0.000161 0.000074 15 Atom 0.005885 -0.010038 -0.010777 16 Atom 0.000240 -0.000777 0.002134 17 Atom -0.000331 -0.003501 -0.002860 18 Atom -0.001135 -0.007495 0.001451 19 Atom 0.577262 -0.675787 -0.152018 20 Atom 0.937867 -1.201197 -0.312848 21 Atom -0.001923 0.001611 0.000511 22 Atom -0.013351 0.016469 -0.017689 23 Atom -0.011627 0.017751 -0.011400 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.450 -0.874 -0.817 0.2634 -0.2416 0.9339 1 H(1) Bbb -0.0044 -2.321 -0.828 -0.774 0.9623 -0.0017 -0.2718 Bcc 0.0089 4.771 1.702 1.591 0.0673 0.9704 0.2321 Baa -0.0059 -0.786 -0.280 -0.262 0.2705 -0.5081 0.8177 2 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 0.9615 0.1846 -0.2034 Bcc 0.0098 1.314 0.469 0.438 -0.0476 0.8413 0.5385 Baa -0.0026 -1.385 -0.494 -0.462 0.5570 -0.4966 0.6656 3 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.8286 0.3868 -0.4048 Bcc 0.0049 2.607 0.930 0.870 -0.0564 0.7770 0.6269 Baa -0.0049 -2.617 -0.934 -0.873 0.4716 -0.1494 0.8691 4 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 0.7682 0.5535 -0.3217 Bcc 0.0096 5.129 1.830 1.711 -0.4330 0.8193 0.3758 Baa -0.0081 -1.093 -0.390 -0.365 0.9114 -0.4036 0.0810 5 C(13) Bbb -0.0077 -1.033 -0.369 -0.345 0.3926 0.7930 -0.4660 Bcc 0.0158 2.126 0.759 0.709 0.1238 0.4565 0.8811 Baa -0.0141 -1.893 -0.675 -0.631 0.0985 0.7889 -0.6065 6 C(13) Bbb -0.0113 -1.513 -0.540 -0.505 -0.5680 0.5450 0.6167 Bcc 0.0254 3.406 1.215 1.136 0.8171 0.2838 0.5018 Baa -0.0034 -1.799 -0.642 -0.600 0.2442 0.7261 -0.6428 7 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.8727 -0.4535 -0.1807 Bcc 0.0060 3.218 1.148 1.073 0.4227 0.5169 0.7444 Baa -0.0054 -0.725 -0.259 -0.242 -0.3933 0.3498 0.8503 8 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 -0.3566 0.7944 -0.4917 Bcc 0.0088 1.178 0.420 0.393 0.8474 0.4966 0.1877 Baa -0.0038 -2.047 -0.731 -0.683 -0.2273 0.0979 0.9689 9 H(1) Bbb -0.0035 -1.862 -0.664 -0.621 -0.6878 0.6882 -0.2309 Bcc 0.0073 3.909 1.395 1.304 0.6894 0.7189 0.0891 Baa -0.0077 -4.117 -1.469 -1.373 0.0852 -0.0866 0.9926 10 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 -0.3453 0.9319 0.1109 Bcc 0.0136 7.252 2.588 2.419 0.9346 0.3522 -0.0495 Baa -0.0015 -0.206 -0.073 -0.069 0.0517 -0.6039 0.7954 11 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 -0.4328 0.7042 0.5628 Bcc 0.0030 0.398 0.142 0.133 0.9000 0.3733 0.2250 Baa -0.0014 -0.761 -0.272 -0.254 -0.2235 -0.3715 0.9011 12 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 -0.2714 0.9117 0.3085 Bcc 0.0028 1.488 0.531 0.496 0.9361 0.1756 0.3046 Baa -0.0011 -0.575 -0.205 -0.192 -0.4997 0.1968 0.8436 13 H(1) Bbb -0.0010 -0.560 -0.200 -0.187 -0.3200 0.8630 -0.3909 Bcc 0.0021 1.136 0.405 0.379 0.8050 0.4652 0.3683 Baa -0.0011 -0.590 -0.211 -0.197 -0.0284 -0.0695 0.9972 14 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.4091 0.9110 0.0518 Bcc 0.0022 1.158 0.413 0.386 0.9120 0.4065 0.0543 Baa -0.0165 -2.215 -0.790 -0.739 0.9502 -0.1853 0.2505 15 C(13) Bbb -0.0066 -0.887 -0.317 -0.296 0.0420 0.8728 0.4862 Bcc 0.0231 3.102 1.107 1.035 -0.3087 -0.4515 0.8372 Baa -0.0038 -2.040 -0.728 -0.681 0.9112 -0.3816 0.1554 16 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.4062 0.8951 -0.1836 Bcc 0.0065 3.486 1.244 1.163 -0.0690 0.2304 0.9706 Baa -0.0086 -4.572 -1.631 -1.525 0.9484 0.2555 0.1876 17 H(1) Bbb -0.0054 -2.897 -1.034 -0.966 -0.2765 0.9562 0.0957 Bcc 0.0140 7.469 2.665 2.491 -0.1549 -0.1427 0.9776 Baa -0.0055 -2.921 -1.042 -0.974 0.0100 0.9899 -0.1411 18 H(1) Bbb -0.0050 -2.679 -0.956 -0.893 0.7787 0.0809 0.6222 Bcc 0.0105 5.600 1.998 1.868 -0.6274 0.1161 0.7700 Baa -0.9105 65.883 23.509 21.976 -0.2913 0.9385 -0.1855 19 O(17) Bbb -0.8192 59.280 21.153 19.774 0.2223 0.2550 0.9411 Bcc 1.7297 -125.163 -44.661 -41.750 0.9305 0.2329 -0.2829 Baa -1.4792 107.033 38.192 35.702 -0.1599 0.9561 0.2456 20 O(17) Bbb -1.4296 103.445 36.912 34.506 0.3434 -0.1794 0.9219 Bcc 2.9088 -210.478 -75.104 -70.208 0.9255 0.2317 -0.2997 Baa -0.0111 0.803 0.286 0.268 0.0885 0.9941 -0.0630 21 O(17) Bbb -0.0009 0.066 0.024 0.022 -0.1158 0.0731 0.9906 Bcc 0.0120 -0.869 -0.310 -0.290 0.9893 -0.0804 0.1216 Baa -0.0190 1.372 0.490 0.458 0.8885 0.3071 -0.3410 22 O(17) Bbb -0.0141 1.022 0.365 0.341 -0.0234 0.7724 0.6348 Bcc 0.0331 -2.394 -0.854 -0.798 0.4584 -0.5560 0.6934 Baa -0.0148 -7.919 -2.826 -2.641 -0.4740 0.4029 0.7829 23 H(1) Bbb -0.0137 -7.327 -2.614 -2.444 0.5798 0.8120 -0.0668 Bcc 0.0286 15.246 5.440 5.085 0.6627 -0.4223 0.6185 --------------------------------------------------------------------------------- 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 --- -7.4718 -0.0009 -0.0003 0.0004 7.4210 9.0872 Low frequencies --- 55.4688 98.6779 132.2427 Diagonal vibrational polarizability: 10.3756900 17.1933224 11.2164492 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 -- 55.4430 98.6666 132.2405 Red. masses -- 4.4417 2.3425 5.2238 Frc consts -- 0.0080 0.0134 0.0538 IR Inten -- 0.4549 0.4845 0.9303 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.11 -0.32 0.10 0.01 0.03 0.09 -0.02 -0.11 2 6 0.05 0.01 -0.14 0.07 0.01 0.01 0.08 0.08 -0.04 3 1 0.21 0.16 -0.23 0.07 -0.02 0.02 0.17 0.13 -0.08 4 1 0.01 0.00 0.02 0.08 0.04 0.00 0.07 0.17 0.01 5 6 0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.06 0.03 0.02 6 6 0.00 -0.01 0.02 0.03 -0.05 -0.03 -0.06 -0.09 -0.03 7 1 -0.04 -0.10 0.11 0.05 -0.04 -0.03 -0.01 -0.12 -0.01 8 6 0.04 0.13 0.11 0.03 -0.08 -0.04 -0.06 -0.09 -0.02 9 1 0.08 0.20 0.25 -0.10 -0.20 -0.24 -0.11 -0.13 -0.08 10 1 0.04 0.25 0.01 0.20 -0.24 0.09 0.01 -0.14 0.01 11 6 0.03 0.03 0.17 -0.02 0.25 0.06 -0.08 0.04 0.02 12 1 0.01 -0.03 0.01 0.09 0.39 0.37 -0.04 0.10 0.15 13 1 0.02 -0.11 0.29 -0.19 0.50 -0.13 -0.16 0.14 -0.05 14 1 0.06 0.17 0.24 0.01 0.10 0.02 -0.07 -0.02 0.01 15 6 -0.01 0.11 0.05 0.02 0.01 0.00 -0.10 0.17 0.09 16 1 -0.06 0.23 0.01 0.05 0.00 0.00 0.03 0.13 0.08 17 1 0.00 0.11 0.18 -0.02 0.00 -0.01 -0.24 0.13 0.05 18 1 -0.01 0.06 -0.01 0.02 0.05 0.01 -0.11 0.32 0.18 19 8 0.02 -0.09 0.01 0.01 0.01 -0.01 -0.18 -0.04 0.08 20 8 -0.19 -0.15 0.14 -0.08 -0.01 0.00 0.27 0.06 0.00 21 8 0.01 -0.07 -0.10 0.01 -0.05 -0.01 -0.10 -0.13 -0.06 22 8 0.05 0.05 -0.22 -0.08 -0.09 0.01 0.24 -0.03 -0.05 23 1 0.02 -0.07 -0.10 -0.11 -0.06 0.04 0.34 -0.07 -0.25 4 5 6 A A A Frequencies -- 179.4243 181.6574 205.0683 Red. masses -- 2.6196 1.4276 1.8774 Frc consts -- 0.0497 0.0278 0.0465 IR Inten -- 0.8519 2.9975 5.2068 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.04 -0.30 -0.18 -0.40 0.27 0.08 0.21 2 6 -0.06 -0.03 -0.04 0.00 -0.01 -0.03 0.03 0.00 -0.03 3 1 -0.20 -0.05 -0.01 0.46 0.19 -0.17 -0.31 -0.09 0.05 4 1 -0.02 -0.07 -0.17 -0.11 -0.02 0.44 0.12 0.01 -0.38 5 6 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.02 0.00 0.02 6 6 0.01 0.04 -0.09 0.01 -0.01 0.01 0.01 -0.02 0.04 7 1 -0.01 0.06 -0.10 0.01 -0.02 0.02 0.00 -0.05 0.07 8 6 0.08 0.02 -0.03 -0.01 0.03 0.01 -0.04 0.06 0.03 9 1 0.14 0.03 -0.06 -0.03 0.04 0.06 -0.07 0.08 0.11 10 1 0.14 0.02 -0.04 -0.02 0.06 -0.01 -0.07 0.12 -0.02 11 6 0.04 -0.04 0.15 0.00 0.03 -0.01 -0.01 0.07 -0.08 12 1 -0.02 -0.07 0.12 0.03 0.00 -0.11 0.12 0.00 -0.42 13 1 -0.06 -0.10 0.22 0.00 -0.05 0.05 0.00 -0.18 0.13 14 1 0.15 0.02 0.26 -0.03 0.12 0.00 -0.13 0.39 -0.04 15 6 0.14 0.00 0.11 0.02 0.00 0.03 -0.04 0.05 0.02 16 1 0.50 -0.16 0.11 -0.13 0.15 0.00 0.05 -0.02 0.02 17 1 -0.02 -0.03 -0.10 0.17 0.03 0.19 -0.15 0.02 -0.04 18 1 0.09 0.19 0.44 0.03 -0.17 -0.09 -0.03 0.17 0.07 19 8 -0.15 -0.05 0.02 -0.02 -0.01 0.01 0.06 -0.04 0.02 20 8 0.05 0.00 -0.07 0.09 0.02 -0.04 0.11 -0.03 0.03 21 8 0.02 0.07 -0.04 0.01 0.00 0.00 0.01 -0.04 0.00 22 8 -0.10 0.00 -0.01 -0.11 -0.05 0.01 -0.13 -0.06 -0.03 23 1 -0.11 0.13 -0.06 -0.12 0.07 -0.02 -0.15 0.05 -0.02 7 8 9 A A A Frequencies -- 218.4414 240.7318 280.4152 Red. masses -- 1.5282 1.1808 3.4782 Frc consts -- 0.0430 0.0403 0.1611 IR Inten -- 2.8789 0.4028 0.9073 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.05 -0.11 -0.09 -0.19 -0.35 0.09 -0.04 2 6 -0.05 -0.01 -0.01 0.01 0.00 -0.03 -0.14 0.03 0.07 3 1 -0.18 -0.01 0.00 0.21 0.09 -0.10 0.02 0.04 0.05 4 1 -0.03 -0.06 -0.12 -0.04 -0.01 0.16 -0.20 -0.07 0.30 5 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.08 -0.01 6 6 0.00 0.03 0.03 -0.01 0.00 0.04 -0.01 0.04 -0.08 7 1 0.01 0.00 0.06 -0.02 -0.02 0.06 0.10 0.05 -0.10 8 6 0.00 0.02 0.02 -0.02 0.03 0.04 0.00 -0.11 -0.11 9 1 0.02 0.03 0.02 -0.03 0.05 0.09 -0.01 -0.17 -0.27 10 1 -0.04 0.01 0.04 -0.07 0.06 0.02 0.09 -0.23 -0.01 11 6 0.01 -0.03 -0.01 0.00 0.01 -0.04 -0.06 -0.03 0.06 12 1 -0.16 0.06 0.44 -0.03 0.03 0.05 0.01 -0.05 -0.10 13 1 0.14 0.34 -0.35 0.09 0.11 -0.14 -0.24 -0.20 0.23 14 1 0.08 -0.55 -0.18 -0.03 -0.12 -0.13 0.01 0.23 0.21 15 6 0.01 0.01 0.03 0.01 -0.01 0.00 0.06 -0.01 -0.03 16 1 -0.09 0.09 0.01 0.39 -0.36 0.05 0.18 -0.13 -0.01 17 1 0.09 0.03 0.12 -0.31 -0.08 -0.37 0.01 -0.01 -0.18 18 1 0.01 -0.08 -0.04 -0.02 0.35 0.31 0.04 0.06 0.09 19 8 0.05 -0.02 0.02 0.05 0.00 -0.01 0.19 0.05 -0.01 20 8 0.09 -0.01 0.03 -0.02 -0.01 -0.02 0.09 -0.01 0.21 21 8 -0.01 -0.01 -0.03 -0.03 -0.02 0.03 -0.11 -0.01 -0.08 22 8 -0.08 0.03 -0.09 0.00 0.01 0.01 -0.03 -0.01 -0.05 23 1 -0.10 0.10 -0.09 0.00 -0.02 0.02 -0.02 -0.08 -0.02 10 11 12 A A A Frequencies -- 295.1117 319.7568 335.8690 Red. masses -- 3.0409 3.9959 3.5304 Frc consts -- 0.1560 0.2407 0.2346 IR Inten -- 3.6580 6.6322 2.0419 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.00 0.10 -0.18 0.17 0.12 0.03 -0.05 -0.02 2 6 0.17 0.03 0.11 -0.09 0.04 0.08 0.03 0.00 0.02 3 1 0.39 -0.07 0.14 -0.06 -0.08 0.14 0.12 0.01 0.01 4 1 0.15 0.26 0.25 -0.12 0.01 0.17 0.02 0.05 0.09 5 6 -0.02 -0.03 -0.01 -0.02 0.05 -0.08 0.00 -0.01 0.02 6 6 -0.01 0.02 -0.06 0.02 0.00 -0.08 0.02 0.03 0.06 7 1 -0.03 0.05 -0.08 -0.03 -0.08 -0.01 0.00 0.09 0.01 8 6 -0.04 0.05 -0.07 0.14 0.16 0.03 0.12 -0.15 0.04 9 1 0.02 0.08 -0.05 0.16 0.24 0.22 0.08 -0.25 -0.17 10 1 -0.02 0.07 -0.09 0.10 0.32 -0.11 0.17 -0.31 0.18 11 6 -0.07 -0.04 0.07 0.20 0.07 -0.06 0.16 0.05 -0.06 12 1 -0.20 -0.05 0.18 0.14 0.06 -0.01 0.39 0.07 -0.23 13 1 -0.11 0.00 0.04 0.35 0.14 -0.15 0.14 -0.02 0.00 14 1 0.06 -0.15 0.12 0.14 -0.08 -0.16 -0.01 0.27 -0.11 15 6 -0.13 -0.05 -0.12 -0.02 -0.01 -0.12 -0.04 -0.07 -0.05 16 1 -0.12 -0.22 -0.06 -0.07 -0.09 -0.09 -0.12 -0.16 -0.01 17 1 -0.26 -0.08 -0.27 -0.02 -0.01 -0.20 -0.03 -0.06 -0.13 18 1 -0.10 0.12 -0.15 -0.01 0.00 -0.17 -0.02 -0.06 -0.13 19 8 -0.05 -0.07 0.01 -0.14 -0.03 -0.01 -0.10 -0.06 0.04 20 8 0.07 -0.07 0.09 0.02 -0.02 0.14 0.02 -0.04 0.01 21 8 0.13 0.11 -0.03 -0.10 -0.04 -0.06 -0.13 0.01 0.07 22 8 -0.07 0.04 -0.02 0.02 -0.17 0.10 -0.06 0.22 -0.10 23 1 -0.12 0.12 0.06 0.09 -0.10 -0.06 -0.04 0.30 -0.20 13 14 15 A A A Frequencies -- 352.7292 374.9023 475.2052 Red. masses -- 3.0365 2.8295 4.0402 Frc consts -- 0.2226 0.2343 0.5375 IR Inten -- 5.2988 2.0232 4.7050 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.04 0.11 -0.12 0.14 0.26 -0.22 0.33 0.12 2 6 0.18 0.06 0.01 0.00 -0.05 0.19 -0.08 0.11 0.05 3 1 0.18 -0.04 0.06 0.14 -0.28 0.29 -0.05 -0.07 0.13 4 1 0.20 0.26 -0.07 -0.05 0.01 0.38 -0.12 0.04 0.18 5 6 0.02 0.02 -0.04 0.01 -0.05 -0.06 0.02 0.10 -0.15 6 6 -0.05 0.01 -0.02 -0.01 0.00 -0.04 0.00 -0.05 0.12 7 1 -0.06 0.00 0.00 -0.04 0.02 -0.05 -0.11 -0.08 0.16 8 6 -0.08 0.07 0.01 0.02 0.02 -0.01 -0.08 -0.10 0.16 9 1 -0.07 0.11 0.12 0.02 0.04 0.02 -0.16 -0.15 0.08 10 1 -0.12 0.15 -0.06 0.03 0.06 -0.04 -0.12 -0.17 0.23 11 6 -0.09 0.00 -0.01 0.03 0.01 -0.01 -0.07 -0.02 0.00 12 1 -0.14 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 -0.04 13 1 -0.06 0.01 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.03 14 1 -0.07 -0.04 -0.01 0.03 -0.01 -0.02 -0.20 0.00 -0.09 15 6 0.21 -0.10 0.00 -0.03 0.16 0.09 0.16 0.11 -0.13 16 1 0.17 -0.01 -0.02 0.06 0.39 -0.01 0.27 0.13 -0.16 17 1 0.48 -0.02 0.05 -0.17 0.12 0.33 0.25 0.13 -0.13 18 1 0.18 -0.37 0.04 -0.03 0.26 0.13 0.12 0.01 0.01 19 8 0.00 -0.03 -0.03 0.08 -0.08 -0.10 -0.12 -0.04 -0.13 20 8 0.00 -0.04 0.02 0.00 -0.11 -0.13 0.02 -0.05 0.04 21 8 -0.21 -0.02 0.01 -0.08 0.02 0.00 0.17 -0.04 0.08 22 8 -0.01 0.03 0.04 0.00 0.05 0.01 -0.01 0.00 -0.05 23 1 0.08 0.03 -0.13 0.00 -0.07 0.05 -0.06 0.16 -0.02 16 17 18 A A A Frequencies -- 504.3182 547.0301 552.9745 Red. masses -- 1.3569 2.0745 3.8905 Frc consts -- 0.2033 0.3658 0.7009 IR Inten -- 83.7086 31.8841 6.8111 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.01 0.13 -0.10 0.01 0.08 0.14 0.03 2 6 -0.02 -0.01 0.01 0.02 -0.03 -0.01 -0.05 0.25 0.02 3 1 -0.06 0.01 0.00 0.10 -0.07 0.00 0.02 0.26 0.01 4 1 -0.02 -0.13 0.02 0.03 0.16 -0.02 -0.04 0.42 0.00 5 6 0.08 0.02 0.04 -0.13 -0.07 -0.07 -0.12 0.12 0.12 6 6 0.06 0.01 0.02 -0.08 -0.04 -0.03 -0.05 0.13 0.05 7 1 0.12 0.03 -0.01 -0.18 -0.02 -0.03 0.03 0.02 0.13 8 6 -0.01 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.01 0.05 9 1 -0.04 0.02 0.00 0.04 -0.03 0.00 0.06 -0.11 -0.27 10 1 -0.03 0.04 -0.07 0.07 -0.02 0.03 0.04 -0.25 0.25 11 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 -0.01 0.00 12 1 -0.10 -0.02 0.03 0.11 0.02 -0.03 0.08 -0.02 -0.07 13 1 -0.11 -0.02 0.03 0.11 0.03 -0.03 0.14 -0.03 0.01 14 1 0.03 -0.01 0.07 -0.04 0.01 -0.08 -0.03 0.02 -0.05 15 6 0.00 0.04 -0.04 -0.05 -0.05 0.09 -0.05 -0.07 0.07 16 1 -0.07 -0.03 -0.01 0.15 0.12 0.00 -0.09 -0.24 0.14 17 1 -0.05 0.02 -0.09 0.00 -0.04 0.21 0.16 -0.02 -0.12 18 1 0.03 0.11 -0.13 -0.10 -0.09 0.30 -0.07 -0.24 0.10 19 8 0.01 -0.03 0.04 0.04 0.07 -0.11 0.07 -0.11 0.00 20 8 -0.04 -0.03 -0.03 0.00 0.04 0.09 -0.02 -0.13 -0.14 21 8 -0.02 -0.01 0.02 0.05 0.04 -0.01 0.04 0.05 -0.11 22 8 0.01 -0.03 0.03 0.00 -0.02 0.02 0.04 -0.12 0.01 23 1 0.19 0.62 -0.65 0.13 0.55 -0.51 0.08 -0.01 -0.14 19 20 21 A A A Frequencies -- 650.1326 757.8730 804.6505 Red. masses -- 2.6575 2.6227 2.6858 Frc consts -- 0.6618 0.8876 1.0246 IR Inten -- 3.4997 1.9491 7.0189 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.13 -0.01 -0.04 0.09 0.02 0.00 -0.15 -0.07 2 6 -0.06 0.16 0.00 -0.01 0.03 -0.01 0.03 -0.05 0.04 3 1 -0.07 0.19 -0.01 0.00 -0.05 0.03 -0.11 0.20 -0.06 4 1 -0.06 0.19 -0.03 -0.02 0.02 0.03 0.06 -0.24 -0.07 5 6 -0.07 0.04 0.03 -0.01 -0.01 -0.04 0.08 0.06 0.13 6 6 0.06 -0.15 -0.04 -0.10 -0.11 -0.11 0.07 0.04 0.01 7 1 0.16 -0.01 -0.17 -0.12 -0.03 -0.16 0.21 0.05 0.00 8 6 0.04 -0.02 -0.13 -0.02 -0.13 0.09 -0.01 -0.10 0.07 9 1 0.03 0.18 0.37 0.13 0.08 0.51 0.16 0.08 0.39 10 1 -0.02 0.38 -0.45 -0.10 0.27 -0.23 -0.25 0.16 -0.12 11 6 0.02 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.04 0.01 12 1 0.02 0.06 0.13 0.41 0.15 0.08 0.32 0.14 0.11 13 1 -0.21 0.06 -0.01 -0.09 0.17 -0.13 -0.24 0.14 -0.11 14 1 0.16 0.04 0.12 -0.28 0.12 -0.14 -0.20 0.14 -0.05 15 6 -0.04 -0.05 0.06 0.04 0.04 -0.05 -0.02 -0.02 0.07 16 1 -0.02 -0.09 0.07 0.03 0.01 -0.04 -0.19 -0.12 0.14 17 1 0.07 -0.02 0.00 0.06 0.05 -0.11 -0.09 -0.04 0.01 18 1 -0.07 -0.16 0.13 0.05 0.02 -0.08 0.03 0.06 -0.10 19 8 0.02 -0.02 -0.06 0.07 -0.01 0.18 -0.06 0.01 -0.21 20 8 0.01 -0.03 -0.01 -0.02 0.00 -0.04 0.02 -0.01 0.04 21 8 0.04 -0.09 0.15 0.02 0.09 -0.08 -0.03 0.07 -0.10 22 8 -0.02 0.07 -0.02 -0.01 0.02 0.03 0.00 -0.01 0.02 23 1 -0.06 0.07 0.07 0.02 0.05 -0.05 0.01 -0.06 0.02 22 23 24 A A A Frequencies -- 859.4327 907.6268 954.4036 Red. masses -- 1.8394 3.0993 3.0907 Frc consts -- 0.8005 1.5043 1.6587 IR Inten -- 2.7757 8.4841 19.0764 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.06 0.07 -0.19 0.50 0.08 0.10 -0.12 0.04 2 6 -0.02 -0.05 -0.03 -0.02 0.13 -0.09 -0.02 -0.07 -0.01 3 1 0.17 -0.23 0.04 0.02 -0.19 0.07 0.08 -0.13 0.01 4 1 -0.03 0.25 0.04 -0.08 0.13 0.12 -0.01 0.11 0.00 5 6 -0.07 -0.02 -0.07 0.11 -0.07 -0.17 -0.09 0.04 0.03 6 6 0.05 0.16 0.12 0.21 0.01 0.00 0.11 -0.12 0.10 7 1 0.09 0.13 0.13 0.15 -0.02 0.03 0.23 -0.32 0.24 8 6 0.01 -0.04 -0.05 0.03 -0.02 0.08 -0.03 -0.01 -0.01 9 1 0.24 0.13 0.15 -0.11 -0.05 0.12 -0.26 -0.07 0.05 10 1 -0.36 0.08 -0.10 0.01 -0.04 0.11 -0.09 -0.04 0.02 11 6 0.02 -0.04 -0.03 -0.10 -0.01 -0.01 0.05 0.02 -0.03 12 1 0.23 0.13 0.20 -0.11 -0.02 -0.05 -0.16 -0.03 0.05 13 1 -0.45 0.09 -0.06 -0.03 -0.02 -0.01 -0.07 -0.08 0.08 14 1 0.12 0.18 0.14 -0.15 -0.03 -0.05 0.33 -0.04 0.17 15 6 -0.02 0.00 -0.04 -0.08 -0.16 0.09 -0.03 0.07 -0.05 16 1 0.15 0.11 -0.11 -0.05 0.07 0.01 0.19 0.00 -0.07 17 1 0.05 0.02 0.05 -0.35 -0.24 0.36 0.30 0.15 -0.16 18 1 -0.06 -0.05 0.14 -0.07 0.05 0.10 -0.12 -0.24 0.22 19 8 0.00 0.00 0.04 -0.01 0.01 0.04 0.00 0.00 0.01 20 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 8 -0.01 -0.01 0.03 -0.03 0.01 -0.08 0.02 -0.03 -0.21 22 8 0.02 -0.07 -0.04 -0.01 0.03 0.04 -0.05 0.14 0.15 23 1 0.00 -0.05 -0.01 0.02 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 958.2437 971.6811 1024.7016 Red. masses -- 1.4072 1.6696 2.1518 Frc consts -- 0.7613 0.9288 1.3312 IR Inten -- 0.7527 6.8917 5.0485 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.36 -0.08 -0.20 0.24 -0.05 0.00 0.00 0.00 2 6 -0.07 0.06 0.08 0.05 0.07 0.00 0.00 0.00 0.00 3 1 -0.04 0.44 -0.11 -0.15 0.11 0.00 -0.01 0.01 0.00 4 1 0.01 0.23 -0.20 0.03 -0.29 0.03 0.00 -0.03 0.01 5 6 -0.01 -0.07 0.03 0.08 -0.03 -0.03 0.00 0.00 -0.01 6 6 0.02 -0.01 0.01 -0.12 -0.02 0.05 -0.06 0.04 -0.02 7 1 0.02 -0.02 0.02 -0.35 -0.15 0.19 -0.19 -0.18 0.18 8 6 0.00 0.00 0.00 -0.06 0.01 -0.05 0.11 0.08 -0.02 9 1 0.00 0.00 0.00 -0.02 0.01 -0.10 0.56 0.13 -0.31 10 1 -0.01 -0.01 0.01 -0.32 -0.06 0.04 0.13 -0.04 0.07 11 6 0.00 0.00 0.00 0.12 -0.01 -0.04 -0.11 -0.07 0.00 12 1 -0.01 0.00 0.00 0.09 0.06 0.19 0.25 0.08 0.00 13 1 -0.01 0.00 0.00 -0.28 -0.01 0.02 -0.21 0.13 -0.16 14 1 0.01 0.00 0.01 0.41 0.10 0.23 -0.39 0.13 -0.14 15 6 0.06 -0.05 -0.09 0.01 -0.04 0.03 0.01 0.01 0.01 16 1 0.16 0.36 -0.24 -0.07 0.01 0.03 -0.05 -0.04 0.04 17 1 -0.26 -0.14 0.32 -0.14 -0.09 0.10 0.00 0.01 -0.04 18 1 0.08 0.30 -0.04 0.05 0.09 -0.07 0.03 0.01 -0.06 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.02 0.01 0.00 -0.03 0.05 -0.16 -0.04 22 8 0.00 0.01 0.02 -0.01 0.02 0.02 -0.03 0.09 0.09 23 1 0.01 0.01 -0.01 0.02 0.01 -0.02 0.03 0.05 -0.01 28 29 30 A A A Frequencies -- 1032.0306 1078.5214 1143.5793 Red. masses -- 1.3254 2.4721 2.6071 Frc consts -- 0.8317 1.6942 2.0088 IR Inten -- 0.8144 6.9560 15.8857 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.07 0.12 0.04 -0.14 -0.04 -0.02 0.31 0.14 2 6 -0.08 -0.03 -0.05 -0.02 0.00 0.04 -0.02 0.01 -0.11 3 1 0.24 -0.25 0.02 -0.04 0.15 -0.03 0.11 -0.36 0.07 4 1 -0.09 0.47 0.04 0.01 0.01 -0.06 -0.09 0.13 0.20 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.14 6 6 -0.01 0.00 -0.02 0.01 -0.10 0.03 -0.04 -0.16 0.17 7 1 -0.04 -0.03 0.01 -0.35 -0.18 0.16 0.10 -0.23 0.22 8 6 -0.03 -0.01 0.01 0.21 0.01 0.09 0.03 0.05 -0.12 9 1 -0.09 -0.02 0.03 0.13 -0.03 0.07 0.21 0.08 -0.20 10 1 -0.07 0.00 0.01 0.15 -0.03 0.13 0.25 0.04 -0.14 11 6 0.03 0.01 -0.01 -0.12 0.01 -0.15 -0.02 -0.03 0.05 12 1 -0.03 0.00 0.02 -0.39 -0.02 0.07 0.19 0.02 -0.07 13 1 -0.01 -0.02 0.03 -0.50 -0.11 0.00 0.11 0.09 -0.07 14 1 0.11 -0.01 0.05 0.26 0.01 0.16 -0.23 0.02 -0.10 15 6 0.09 0.01 0.07 0.01 0.04 0.03 0.03 -0.03 -0.06 16 1 -0.35 -0.16 0.20 -0.10 -0.12 0.10 0.10 0.17 -0.13 17 1 -0.21 -0.06 -0.11 0.05 0.05 -0.15 -0.08 -0.07 0.17 18 1 0.22 0.25 -0.42 0.03 -0.04 -0.08 0.04 0.15 0.02 19 8 0.00 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.03 20 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 21 8 0.01 -0.02 -0.01 -0.03 0.12 0.02 -0.04 0.13 -0.01 22 8 0.00 0.02 0.01 0.02 -0.04 -0.05 0.02 -0.04 -0.03 23 1 0.00 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.04 0.03 31 32 33 A A A Frequencies -- 1159.6363 1192.1017 1252.0886 Red. masses -- 2.1485 2.3717 2.3758 Frc consts -- 1.7023 1.9858 2.1944 IR Inten -- 11.6597 17.0284 5.6609 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.16 -0.02 -0.05 -0.14 -0.11 0.26 -0.21 0.13 2 6 -0.05 0.01 0.04 0.00 0.03 0.07 -0.12 -0.03 0.01 3 1 0.01 0.19 -0.05 -0.12 0.30 -0.05 0.28 0.04 -0.07 4 1 0.00 0.15 -0.11 0.05 -0.05 -0.14 -0.07 0.37 -0.09 5 6 0.02 -0.06 -0.06 -0.02 -0.09 -0.16 0.29 0.05 -0.01 6 6 0.15 -0.11 -0.05 0.01 0.02 0.18 -0.07 0.00 -0.01 7 1 -0.07 -0.16 0.03 -0.16 -0.02 0.24 -0.36 -0.07 0.09 8 6 -0.10 0.13 -0.01 0.01 -0.07 -0.14 0.00 -0.05 -0.03 9 1 -0.08 0.00 -0.33 0.07 0.05 0.12 0.12 0.02 0.04 10 1 -0.21 -0.20 0.28 0.10 0.14 -0.33 -0.10 0.04 -0.09 11 6 0.04 -0.10 0.05 -0.02 0.05 0.08 0.00 0.04 0.01 12 1 0.45 0.09 0.12 -0.02 -0.05 -0.20 -0.09 -0.02 -0.07 13 1 -0.11 0.15 -0.14 0.38 0.02 0.04 0.11 -0.03 0.05 14 1 -0.19 0.18 -0.02 -0.18 -0.14 -0.13 0.02 -0.08 -0.02 15 6 -0.02 0.05 0.03 0.03 0.06 0.07 -0.11 0.00 -0.01 16 1 -0.04 -0.17 0.10 -0.18 -0.21 0.19 0.17 -0.12 0.00 17 1 0.12 0.09 -0.18 -0.01 0.05 -0.23 0.19 0.07 0.12 18 1 -0.04 -0.17 0.00 0.06 -0.09 -0.17 -0.19 -0.25 0.30 19 8 0.00 0.01 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 0.01 21 8 -0.04 0.06 0.04 -0.01 0.03 -0.04 0.01 0.00 0.00 22 8 0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.02 0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1256.2458 1298.7442 1303.6766 Red. masses -- 3.6012 7.9287 1.5016 Frc consts -- 3.3485 7.8795 1.5036 IR Inten -- 2.3468 7.9481 4.6425 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.36 -0.07 0.05 0.14 0.10 0.02 -0.08 -0.02 2 6 0.01 -0.10 0.05 -0.05 0.03 -0.07 -0.02 0.00 0.03 3 1 0.12 -0.07 0.01 0.09 -0.12 -0.01 0.05 0.08 -0.02 4 1 0.07 -0.24 -0.14 -0.08 0.17 0.09 0.02 0.04 -0.10 5 6 -0.03 0.37 -0.16 0.10 -0.17 0.11 0.06 0.00 -0.08 6 6 -0.02 -0.07 0.01 -0.08 -0.01 0.02 -0.09 -0.02 0.09 7 1 0.13 -0.34 0.22 0.23 0.29 -0.27 0.46 0.32 -0.27 8 6 -0.02 0.01 -0.03 0.00 0.02 0.04 -0.03 0.05 0.03 9 1 -0.01 0.00 -0.08 0.08 0.01 -0.06 -0.18 -0.04 -0.05 10 1 0.02 0.01 -0.03 0.20 0.03 0.01 0.60 0.09 -0.06 11 6 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.06 -0.05 12 1 0.07 0.01 -0.01 -0.02 0.02 0.08 0.13 0.05 0.15 13 1 0.03 0.03 -0.02 -0.09 -0.03 0.00 -0.18 0.02 -0.08 14 1 -0.04 0.01 -0.01 0.09 0.05 0.06 0.07 0.14 0.09 15 6 0.01 -0.12 0.03 -0.04 0.04 -0.02 -0.01 0.00 0.02 16 1 -0.20 0.14 -0.02 0.22 -0.04 -0.03 -0.02 -0.06 0.05 17 1 -0.33 -0.21 0.25 0.22 0.11 -0.08 -0.03 0.00 -0.01 18 1 0.01 0.15 0.12 -0.03 -0.07 -0.05 -0.01 -0.07 0.00 19 8 -0.01 0.09 0.07 -0.10 0.46 0.03 0.00 -0.04 0.00 20 8 0.02 -0.12 -0.04 0.09 -0.42 -0.04 -0.01 0.04 0.00 21 8 0.01 0.03 0.03 0.00 -0.01 -0.02 0.01 0.00 -0.03 22 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 23 1 -0.04 0.08 0.05 0.02 -0.01 -0.02 0.02 -0.04 -0.02 37 38 39 A A A Frequencies -- 1331.9836 1388.5643 1402.0069 Red. masses -- 1.1858 1.2483 1.4812 Frc consts -- 1.2395 1.4181 1.7154 IR Inten -- 3.6892 5.2653 0.5525 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.05 -0.03 0.03 -0.03 0.00 0.02 0.00 0.00 2 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 3 1 0.01 -0.01 0.02 -0.05 -0.02 0.01 -0.05 -0.02 0.01 4 1 0.00 -0.06 -0.02 -0.01 0.01 0.08 -0.01 -0.01 0.06 5 6 0.00 -0.02 -0.04 -0.02 0.06 0.01 -0.02 0.00 0.02 6 6 -0.02 -0.06 0.00 0.06 -0.07 0.07 0.09 0.04 -0.04 7 1 0.47 0.01 -0.13 -0.53 0.63 -0.44 -0.31 -0.18 0.21 8 6 -0.05 -0.02 0.04 -0.01 0.02 -0.01 -0.15 -0.05 0.04 9 1 0.71 0.17 -0.18 0.16 0.06 -0.04 0.35 0.09 -0.06 10 1 -0.26 -0.08 0.11 -0.08 -0.06 0.07 0.67 0.13 -0.19 11 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.05 12 1 -0.13 0.01 -0.03 0.05 0.03 -0.01 0.10 0.10 0.16 13 1 0.12 -0.09 0.10 0.07 -0.02 0.01 0.06 -0.14 0.07 14 1 0.14 -0.08 0.03 0.04 -0.03 0.03 0.20 0.00 0.10 15 6 0.00 0.01 0.01 0.02 -0.01 -0.02 0.01 0.01 -0.02 16 1 -0.01 -0.03 0.02 -0.11 0.00 0.01 -0.05 -0.03 0.01 17 1 -0.03 0.00 -0.03 -0.07 -0.03 0.06 -0.01 0.00 0.05 18 1 0.01 -0.05 -0.03 -0.01 0.01 0.11 -0.02 -0.01 0.07 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 23 1 0.00 0.01 -0.01 0.01 -0.04 -0.01 -0.03 0.04 0.05 40 41 42 A A A Frequencies -- 1415.3850 1427.5785 1434.1143 Red. masses -- 1.2876 1.2668 1.2328 Frc consts -- 1.5197 1.5211 1.4939 IR Inten -- 15.3440 3.3911 14.1286 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.28 -0.14 -0.03 0.07 0.04 -0.19 0.31 0.14 2 6 -0.03 0.10 0.00 0.01 -0.03 0.00 0.03 -0.10 0.00 3 1 0.12 -0.34 0.18 -0.06 0.09 -0.05 -0.19 0.36 -0.19 4 1 -0.02 -0.34 -0.04 0.00 0.09 0.04 0.01 0.38 0.09 5 6 -0.01 -0.04 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.01 7 1 0.02 -0.01 0.02 -0.05 0.04 -0.02 0.13 -0.06 0.02 8 6 0.01 0.00 0.00 -0.05 -0.01 0.01 0.02 0.00 0.00 9 1 -0.07 -0.02 0.02 0.14 0.03 -0.06 -0.01 -0.01 0.00 10 1 -0.01 0.00 0.00 0.12 0.03 -0.05 -0.06 -0.01 0.02 11 6 0.02 0.00 0.01 0.14 0.02 0.03 -0.01 0.00 0.00 12 1 -0.09 -0.05 -0.02 -0.51 -0.24 -0.06 0.03 0.02 0.00 13 1 -0.10 0.03 -0.01 -0.54 0.08 0.05 0.05 -0.01 0.00 14 1 -0.09 0.02 -0.06 -0.39 0.03 -0.35 0.03 -0.01 0.03 15 6 0.05 0.06 -0.07 0.00 -0.01 0.01 0.05 0.04 -0.06 16 1 -0.25 -0.35 0.13 0.00 0.04 -0.01 -0.29 -0.28 0.11 17 1 -0.24 -0.03 0.34 0.00 0.00 -0.04 -0.21 -0.04 0.29 18 1 -0.06 -0.22 0.30 0.00 0.01 0.00 -0.06 -0.15 0.32 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.04 0.02 0.00 -0.02 0.00 -0.02 0.05 0.03 43 44 45 A A A Frequencies -- 1480.5277 1485.4316 1490.1623 Red. masses -- 1.0561 1.0611 1.0618 Frc consts -- 1.3640 1.3794 1.3892 IR Inten -- 1.9186 0.4309 3.8084 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.18 -0.25 -0.22 0.02 -0.15 0.15 0.06 0.16 2 6 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 3 1 -0.36 -0.15 0.12 0.08 -0.12 0.06 0.08 0.11 -0.07 4 1 0.00 0.25 0.12 0.07 0.11 -0.25 -0.03 -0.12 0.09 5 6 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 6 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 -0.01 0.01 8 6 -0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.02 0.01 -0.05 9 1 0.02 0.07 0.14 0.09 0.19 0.37 0.05 0.20 0.43 10 1 0.05 -0.13 0.09 0.15 -0.33 0.24 0.17 -0.37 0.26 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.00 -0.02 -0.04 -0.04 -0.04 -0.08 -0.03 -0.05 -0.10 13 1 -0.01 0.03 -0.03 -0.01 0.08 -0.07 0.00 0.11 -0.10 14 1 0.01 0.00 0.01 0.04 0.03 0.04 0.05 0.05 0.06 15 6 -0.04 0.01 0.00 0.00 -0.03 -0.02 0.02 0.02 0.02 16 1 0.39 -0.34 0.05 -0.27 -0.02 0.04 0.11 0.17 -0.06 17 1 0.06 0.02 0.37 0.31 0.06 0.02 -0.34 -0.07 -0.18 18 1 0.05 0.01 -0.36 -0.02 0.36 0.24 -0.01 -0.37 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 22 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 23 1 -0.08 0.15 0.13 0.10 -0.18 -0.15 -0.08 0.17 0.13 46 47 48 A A A Frequencies -- 1498.7409 1504.3464 1509.5450 Red. masses -- 1.0619 1.0504 1.0844 Frc consts -- 1.4053 1.4006 1.4558 IR Inten -- 3.5690 4.5689 45.4890 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.27 0.14 0.04 0.11 0.13 0.14 0.09 0.18 2 6 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 3 1 0.49 0.08 -0.09 0.17 0.10 -0.07 0.12 0.13 -0.09 4 1 0.09 -0.16 -0.41 0.01 -0.12 -0.06 -0.02 -0.16 0.05 5 6 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.03 0.02 -0.01 6 6 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 7 1 -0.04 0.05 -0.03 -0.05 0.01 0.00 -0.02 -0.02 0.01 8 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.01 9 1 0.01 0.01 0.01 0.08 -0.04 -0.10 0.00 0.04 0.08 10 1 0.00 -0.02 0.02 -0.03 0.10 -0.08 0.04 -0.08 0.06 11 6 0.00 0.02 0.00 0.00 -0.04 0.01 0.00 0.01 0.00 12 1 0.09 0.06 0.04 -0.31 -0.18 -0.12 0.10 0.06 0.04 13 1 -0.09 -0.14 0.14 0.23 0.38 -0.37 -0.07 -0.11 0.11 14 1 -0.04 -0.16 -0.11 0.09 0.46 0.28 -0.02 -0.14 -0.08 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 16 1 0.13 -0.19 0.04 0.10 -0.15 0.03 0.23 -0.21 0.03 17 1 0.10 0.02 0.21 0.07 0.02 0.17 -0.08 -0.02 0.24 18 1 0.04 0.10 -0.15 0.02 0.07 -0.11 0.03 -0.08 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.03 22 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 23 1 -0.16 0.30 0.25 0.02 -0.05 -0.03 0.29 -0.53 -0.45 49 50 51 A A A Frequencies -- 1513.7290 1517.9778 3048.3644 Red. masses -- 1.0470 1.0604 1.0833 Frc consts -- 1.4135 1.4396 5.9309 IR Inten -- 4.8044 20.4556 8.8419 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.01 -0.06 0.42 -0.06 0.25 -0.02 -0.02 0.03 2 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 3 1 0.02 -0.05 0.03 -0.12 0.21 -0.10 -0.01 -0.03 -0.07 4 1 0.03 0.06 -0.09 -0.13 -0.23 0.43 0.04 0.00 0.01 5 6 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.05 -0.06 7 1 -0.02 -0.01 0.01 0.07 0.00 0.00 0.11 0.63 0.75 8 6 0.02 0.00 -0.03 0.01 0.01 -0.02 0.00 0.01 0.00 9 1 0.00 0.03 0.08 -0.03 0.04 0.11 0.01 -0.03 0.01 10 1 -0.06 -0.08 0.04 0.01 -0.10 0.07 -0.01 -0.05 -0.06 11 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.25 0.11 0.62 -0.02 0.04 0.14 -0.01 0.02 -0.01 13 1 0.33 -0.26 0.15 0.04 -0.09 0.07 0.00 -0.01 -0.01 14 1 -0.29 0.42 -0.08 -0.08 0.04 -0.05 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 0.03 0.03 -0.01 -0.12 -0.12 0.05 -0.01 -0.02 -0.04 17 1 -0.08 -0.02 -0.02 0.34 0.07 0.10 0.00 0.02 0.00 18 1 0.00 -0.08 -0.02 0.01 0.36 0.07 0.03 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 -0.02 -0.09 0.16 0.14 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3052.3453 3067.2851 3070.5202 Red. masses -- 1.0388 1.0365 1.0379 Frc consts -- 5.7020 5.7456 5.7653 IR Inten -- 31.3107 5.4106 12.8423 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.23 -0.23 0.30 -0.16 -0.16 0.21 2 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.03 0.00 3 1 0.00 0.00 0.00 -0.05 -0.20 -0.43 -0.03 -0.13 -0.28 4 1 0.00 0.00 0.00 0.47 0.00 0.12 0.31 0.00 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.01 0.02 0.00 -0.03 -0.03 -0.01 -0.06 -0.07 8 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 9 1 0.01 -0.04 0.01 -0.04 0.11 -0.04 -0.04 0.12 -0.04 10 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 11 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.38 0.12 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.06 0.48 0.56 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.29 0.16 -0.40 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.01 0.03 16 1 0.00 0.00 -0.01 0.06 0.12 0.32 -0.09 -0.16 -0.45 17 1 0.00 0.00 0.00 0.07 -0.23 -0.01 -0.10 0.34 0.02 18 1 0.01 0.00 0.00 -0.37 0.04 -0.09 0.54 -0.06 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3081.3303 3116.5589 3134.6815 Red. masses -- 1.0632 1.0986 1.0988 Frc consts -- 5.9476 6.2870 6.3617 IR Inten -- 20.2226 12.5528 22.0012 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.04 0.01 0.01 -0.01 -0.03 -0.03 0.04 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.02 0.06 0.12 0.00 -0.01 -0.02 0.00 0.01 0.01 4 1 -0.13 0.00 -0.03 0.03 0.00 0.01 -0.07 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.01 0.04 0.06 8 6 0.02 -0.04 0.05 0.00 0.04 0.02 0.00 -0.06 -0.04 9 1 -0.26 0.76 -0.28 0.08 -0.22 0.09 -0.09 0.27 -0.11 10 1 -0.03 -0.31 -0.34 -0.03 -0.25 -0.30 0.06 0.48 0.57 11 6 0.00 0.01 -0.01 0.03 -0.04 -0.06 0.02 0.01 -0.05 12 1 0.03 -0.07 0.02 -0.10 0.28 -0.11 0.06 -0.17 0.05 13 1 0.00 0.03 0.03 0.06 0.37 0.42 0.03 0.18 0.19 14 1 -0.04 -0.02 0.06 -0.34 -0.20 0.45 -0.27 -0.15 0.35 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3143.2557 3148.5725 3149.4300 Red. masses -- 1.1032 1.1025 1.1022 Frc consts -- 6.4219 6.4394 6.4414 IR Inten -- 1.4744 17.8953 18.3478 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 0.05 0.14 0.15 -0.19 -0.02 -0.01 0.01 2 6 0.04 0.01 0.03 -0.05 -0.02 -0.01 -0.04 -0.01 -0.04 3 1 -0.03 -0.14 -0.30 0.02 0.11 0.24 0.04 0.19 0.41 4 1 -0.38 0.01 -0.09 0.50 -0.01 0.13 0.40 -0.01 0.10 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 0.00 0.00 0.00 0.00 0.01 0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 9 1 0.00 -0.01 0.00 0.04 -0.11 0.04 -0.06 0.15 -0.06 10 1 0.00 0.00 0.00 -0.01 -0.08 -0.10 0.02 0.13 0.16 11 6 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 -0.06 0.02 12 1 -0.01 0.03 -0.01 0.19 -0.49 0.17 -0.19 0.52 -0.18 13 1 0.00 0.00 0.00 -0.01 -0.08 -0.11 0.02 0.10 0.13 14 1 0.01 0.01 -0.02 -0.15 -0.07 0.20 0.15 0.07 -0.19 15 6 -0.05 -0.01 -0.06 -0.02 -0.01 -0.03 -0.02 0.00 -0.02 16 1 0.10 0.21 0.59 0.04 0.10 0.27 0.04 0.08 0.23 17 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 18 1 0.55 -0.06 0.11 0.25 -0.03 0.05 0.22 -0.02 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3153.9285 3170.8531 3676.7228 Red. masses -- 1.1024 1.1009 1.0680 Frc consts -- 6.4607 6.5214 8.5064 IR Inten -- 15.3929 6.3341 143.0443 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.42 0.52 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.04 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 0.22 0.46 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.19 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.08 -0.02 0.00 0.00 0.00 16 1 0.01 0.01 0.04 0.06 0.08 0.26 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 -0.23 0.87 0.03 0.00 0.00 0.00 18 1 0.03 0.00 0.01 -0.31 0.02 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 -0.19 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1073.326131639.540951907.98672 X 0.99849 0.02074 -0.05094 Y -0.02165 0.99962 -0.01732 Z 0.05056 0.01840 0.99855 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08070 0.05283 0.04540 Rotational constants (GHZ): 1.68145 1.10076 0.94589 Zero-point vibrational energy 510621.8 (Joules/Mol) 122.04154 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.77 141.96 190.26 258.15 261.36 (Kelvin) 295.05 314.29 346.36 403.45 424.60 460.06 483.24 507.50 539.40 683.71 725.60 787.05 795.61 935.39 1090.41 1157.71 1236.53 1305.87 1373.17 1378.70 1398.03 1474.32 1484.86 1551.75 1645.35 1668.46 1715.17 1801.47 1807.46 1868.60 1875.70 1916.42 1997.83 2017.17 2036.42 2053.96 2063.37 2130.15 2137.20 2144.01 2156.35 2164.42 2171.90 2177.92 2184.03 4385.91 4391.64 4413.13 4417.79 4433.34 4484.03 4510.10 4522.44 4530.09 4531.32 4537.79 4562.14 5289.98 Zero-point correction= 0.194486 (Hartree/Particle) Thermal correction to Energy= 0.206334 Thermal correction to Enthalpy= 0.207279 Thermal correction to Gibbs Free Energy= 0.157042 Sum of electronic and zero-point Energies= -536.987895 Sum of electronic and thermal Energies= -536.976046 Sum of electronic and thermal Enthalpies= -536.975102 Sum of electronic and thermal Free Energies= -537.025338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.477 43.680 105.732 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.597 Vibrational 127.699 37.719 33.849 Vibration 1 0.596 1.975 4.613 Vibration 2 0.604 1.950 3.480 Vibration 3 0.612 1.921 2.913 Vibration 4 0.629 1.868 2.334 Vibration 5 0.630 1.865 2.311 Vibration 6 0.640 1.833 2.087 Vibration 7 0.646 1.813 1.972 Vibration 8 0.658 1.778 1.797 Vibration 9 0.680 1.710 1.531 Vibration 10 0.689 1.683 1.444 Vibration 11 0.706 1.636 1.311 Vibration 12 0.717 1.604 1.232 Vibration 13 0.729 1.570 1.154 Vibration 14 0.746 1.524 1.060 Vibration 15 0.832 1.305 0.723 Vibration 16 0.860 1.240 0.647 Vibration 17 0.902 1.146 0.550 Vibration 18 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.583256D-72 -72.234141 -166.325256 Total V=0 0.167040D+18 17.222820 39.657008 Vib (Bot) 0.621409D-86 -86.206622 -198.498084 Vib (Bot) 1 0.372650D+01 0.571301 1.315469 Vib (Bot) 2 0.208055D+01 0.318177 0.732630 Vib (Bot) 3 0.154075D+01 0.187733 0.432271 Vib (Bot) 4 0.111964D+01 0.049078 0.113007 Vib (Bot) 5 0.110502D+01 0.043371 0.099865 Vib (Bot) 6 0.970432D+00 -0.013035 -0.030014 Vib (Bot) 7 0.906113D+00 -0.042818 -0.098591 Vib (Bot) 8 0.814248D+00 -0.089243 -0.205490 Vib (Bot) 9 0.685482D+00 -0.164004 -0.377632 Vib (Bot) 10 0.646185D+00 -0.189643 -0.436670 Vib (Bot) 11 0.587978D+00 -0.230639 -0.531066 Vib (Bot) 12 0.554287D+00 -0.256266 -0.590073 Vib (Bot) 13 0.522134D+00 -0.282218 -0.649831 Vib (Bot) 14 0.483985D+00 -0.315168 -0.725700 Vib (Bot) 15 0.353390D+00 -0.451746 -1.040183 Vib (Bot) 16 0.324641D+00 -0.488597 -1.125036 Vib (Bot) 17 0.287698D+00 -0.541063 -1.245843 Vib (Bot) 18 0.282986D+00 -0.548235 -1.262357 Vib (V=0) 0.177967D+04 3.250339 7.484181 Vib (V=0) 1 0.425989D+01 0.629399 1.449244 Vib (V=0) 2 0.263978D+01 0.421568 0.970696 Vib (V=0) 3 0.211985D+01 0.326305 0.751346 Vib (V=0) 4 0.172621D+01 0.237094 0.545929 Vib (V=0) 5 0.171288D+01 0.233727 0.538175 Vib (V=0) 6 0.159167D+01 0.201852 0.464782 Vib (V=0) 7 0.153491D+01 0.186083 0.428472 Vib (V=0) 8 0.145551D+01 0.163015 0.375356 Vib (V=0) 9 0.134846D+01 0.129838 0.298964 Vib (V=0) 10 0.131704D+01 0.119599 0.275387 Vib (V=0) 11 0.127183D+01 0.104428 0.240455 Vib (V=0) 12 0.124648D+01 0.095686 0.220324 Vib (V=0) 13 0.122293D+01 0.087401 0.201247 Vib (V=0) 14 0.119587D+01 0.077686 0.178878 Vib (V=0) 15 0.111228D+01 0.046213 0.106410 Vib (V=0) 16 0.109615D+01 0.039869 0.091802 Vib (V=0) 17 0.107686D+01 0.032160 0.074052 Vib (V=0) 18 0.107453D+01 0.031217 0.071880 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.655935D+06 5.816861 13.393818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002875 0.000000099 -0.000001510 2 6 -0.000005752 -0.000004651 -0.000005946 3 1 0.000000308 -0.000002159 0.000001693 4 1 -0.000002040 0.000000272 -0.000000863 5 6 0.000018093 0.000013628 0.000045451 6 6 -0.000021104 0.000024441 -0.000019135 7 1 0.000003534 -0.000001643 -0.000000271 8 6 0.000004423 -0.000008322 0.000006433 9 1 0.000000701 0.000002110 0.000000033 10 1 0.000000810 0.000000032 -0.000002913 11 6 0.000002473 0.000001743 0.000000442 12 1 -0.000000507 0.000000572 0.000000249 13 1 0.000001079 0.000001416 0.000003669 14 1 0.000002428 0.000002395 -0.000001952 15 6 -0.000003258 0.000002199 -0.000012735 16 1 0.000002231 -0.000000470 0.000000868 17 1 0.000000134 -0.000002329 -0.000001334 18 1 -0.000004920 -0.000000317 -0.000000089 19 8 -0.000006105 -0.000026058 -0.000022060 20 8 -0.000005745 0.000018212 -0.000001838 21 8 0.000009125 -0.000039228 -0.000007251 22 8 0.000010713 0.000011301 0.000017600 23 1 -0.000009494 0.000006754 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045451 RMS 0.000011069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026502 RMS 0.000005623 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00115 0.00210 0.00260 0.00367 0.00520 Eigenvalues --- 0.00834 0.01496 0.03592 0.03800 0.03850 Eigenvalues --- 0.04230 0.04333 0.04420 0.04490 0.04566 Eigenvalues --- 0.04611 0.04639 0.04917 0.05607 0.06897 Eigenvalues --- 0.07016 0.07548 0.08753 0.11055 0.12303 Eigenvalues --- 0.12370 0.12698 0.13631 0.14410 0.14513 Eigenvalues --- 0.14661 0.15686 0.16241 0.18054 0.19395 Eigenvalues --- 0.19612 0.21261 0.21363 0.22101 0.23016 Eigenvalues --- 0.28694 0.28992 0.30097 0.30664 0.31663 Eigenvalues --- 0.32580 0.33194 0.33726 0.33935 0.34288 Eigenvalues --- 0.34341 0.34472 0.34538 0.34696 0.34868 Eigenvalues --- 0.34980 0.35133 0.35297 0.35941 0.43506 Eigenvalues --- 0.48868 0.52641 0.57966 Angle between quadratic step and forces= 76.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018937 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00000 0.00000 0.00001 0.00001 2.05622 R2 2.05761 0.00000 0.00000 0.00000 0.00000 2.05762 R3 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R4 2.87418 0.00000 0.00000 -0.00002 -0.00002 2.87415 R5 2.93418 0.00000 0.00000 -0.00006 -0.00006 2.93412 R6 2.86757 0.00000 0.00000 -0.00003 -0.00003 2.86754 R7 2.79690 0.00003 0.00000 0.00019 0.00019 2.79708 R8 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R9 2.87872 0.00000 0.00000 0.00000 0.00000 2.87872 R10 2.68091 0.00003 0.00000 0.00010 0.00010 2.68102 R11 2.06097 0.00000 0.00000 0.00001 0.00001 2.06098 R12 2.05653 0.00000 0.00000 0.00001 0.00001 2.05653 R13 2.87655 0.00001 0.00000 0.00001 0.00001 2.87656 R14 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 R15 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R16 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R17 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R18 2.05239 0.00000 0.00000 0.00001 0.00001 2.05240 R19 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R20 2.44900 -0.00002 0.00000 -0.00005 -0.00005 2.44895 R21 2.68699 -0.00003 0.00000 -0.00007 -0.00007 2.68692 R22 1.83436 0.00001 0.00000 0.00002 0.00002 1.83438 A1 1.89610 0.00000 0.00000 0.00001 0.00001 1.89611 A2 1.89093 0.00000 0.00000 0.00002 0.00002 1.89095 A3 1.95255 0.00000 0.00000 -0.00001 -0.00001 1.95255 A4 1.89012 0.00000 0.00000 0.00001 0.00001 1.89013 A5 1.91199 0.00000 0.00000 -0.00003 -0.00003 1.91196 A6 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A7 1.93253 0.00000 0.00000 0.00005 0.00005 1.93258 A8 1.94285 0.00000 0.00000 0.00003 0.00003 1.94288 A9 1.78267 0.00000 0.00000 -0.00006 -0.00006 1.78261 A10 1.95653 0.00000 0.00000 0.00007 0.00007 1.95660 A11 1.95003 0.00000 0.00000 -0.00002 -0.00002 1.95002 A12 1.89179 0.00000 0.00000 -0.00008 -0.00008 1.89171 A13 1.81958 0.00000 0.00000 0.00003 0.00003 1.81960 A14 2.00827 0.00001 0.00000 0.00007 0.00007 2.00834 A15 1.97474 0.00000 0.00000 -0.00002 -0.00002 1.97472 A16 1.89693 0.00000 0.00000 -0.00003 -0.00003 1.89690 A17 1.75852 0.00000 0.00000 -0.00003 -0.00003 1.75849 A18 1.97850 0.00000 0.00000 -0.00004 -0.00004 1.97846 A19 1.88886 0.00000 0.00000 -0.00001 -0.00001 1.88885 A20 1.91211 0.00000 0.00000 0.00002 0.00002 1.91213 A21 1.95923 0.00001 0.00000 0.00002 0.00002 1.95925 A22 1.86298 0.00000 0.00000 -0.00002 -0.00002 1.86296 A23 1.91833 0.00000 0.00000 -0.00003 -0.00003 1.91831 A24 1.91960 0.00000 0.00000 0.00001 0.00001 1.91961 A25 1.93310 0.00000 0.00000 -0.00001 -0.00001 1.93310 A26 1.94075 0.00000 0.00000 0.00001 0.00001 1.94076 A27 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A28 1.88636 0.00000 0.00000 -0.00001 -0.00001 1.88635 A29 1.88959 0.00000 0.00000 0.00001 0.00001 1.88960 A30 1.88349 0.00000 0.00000 0.00000 0.00000 1.88348 A31 1.90694 0.00000 0.00000 0.00000 0.00000 1.90693 A32 1.94732 0.00000 0.00000 -0.00002 -0.00002 1.94730 A33 1.92003 0.00000 0.00000 0.00003 0.00003 1.92006 A34 1.88079 0.00000 0.00000 -0.00002 -0.00002 1.88077 A35 1.89970 0.00000 0.00000 0.00002 0.00002 1.89972 A36 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A37 2.00062 0.00001 0.00000 0.00001 0.00001 2.00063 A38 1.94956 0.00000 0.00000 0.00001 0.00001 1.94957 A39 1.79464 -0.00002 0.00000 -0.00004 -0.00004 1.79461 D1 1.00174 0.00000 0.00000 -0.00035 -0.00035 1.00139 D2 -3.09257 0.00000 0.00000 -0.00020 -0.00020 -3.09277 D3 -1.07687 0.00000 0.00000 -0.00032 -0.00032 -1.07719 D4 -1.10192 0.00000 0.00000 -0.00034 -0.00034 -1.10226 D5 1.08695 0.00000 0.00000 -0.00019 -0.00019 1.08677 D6 3.10265 0.00000 0.00000 -0.00030 -0.00030 3.10234 D7 3.10492 0.00000 0.00000 -0.00033 -0.00033 3.10458 D8 -0.98939 0.00000 0.00000 -0.00018 -0.00018 -0.98958 D9 1.02630 0.00000 0.00000 -0.00030 -0.00030 1.02600 D10 0.81100 0.00000 0.00000 0.00000 0.00000 0.81100 D11 -1.26473 0.00000 0.00000 -0.00002 -0.00002 -1.26475 D12 2.70541 0.00000 0.00000 -0.00003 -0.00003 2.70538 D13 -1.37015 0.00000 0.00000 -0.00013 -0.00013 -1.37028 D14 2.83730 0.00000 0.00000 -0.00015 -0.00015 2.83715 D15 0.52425 0.00000 0.00000 -0.00015 -0.00015 0.52410 D16 2.78551 0.00000 0.00000 -0.00006 -0.00006 2.78545 D17 0.70978 0.00000 0.00000 -0.00008 -0.00008 0.70970 D18 -1.60327 0.00000 0.00000 -0.00009 -0.00009 -1.60335 D19 -1.17317 0.00000 0.00000 -0.00044 -0.00044 -1.17361 D20 3.03214 0.00000 0.00000 -0.00040 -0.00040 3.03174 D21 0.91130 0.00000 0.00000 -0.00041 -0.00041 0.91089 D22 1.00228 0.00000 0.00000 -0.00031 -0.00031 1.00198 D23 -1.07560 0.00000 0.00000 -0.00027 -0.00027 -1.07586 D24 3.08674 0.00000 0.00000 -0.00027 -0.00027 3.08647 D25 -3.12043 0.00000 0.00000 -0.00034 -0.00034 -3.12076 D26 1.08488 0.00000 0.00000 -0.00029 -0.00029 1.08458 D27 -1.03597 0.00000 0.00000 -0.00030 -0.00030 -1.03626 D28 -3.06212 0.00000 0.00000 -0.00006 -0.00006 -3.06218 D29 1.15485 0.00000 0.00000 -0.00007 -0.00007 1.15478 D30 -1.00952 0.00000 0.00000 -0.00009 -0.00009 -1.00961 D31 0.89115 0.00000 0.00000 -0.00020 -0.00020 0.89095 D32 -1.13388 0.00000 0.00000 -0.00019 -0.00019 -1.13406 D33 3.01133 0.00000 0.00000 -0.00023 -0.00023 3.01111 D34 -1.14097 0.00000 0.00000 -0.00026 -0.00026 -1.14122 D35 3.11719 0.00000 0.00000 -0.00024 -0.00024 3.11695 D36 0.97921 0.00000 0.00000 -0.00028 -0.00028 0.97893 D37 -3.08075 0.00000 0.00000 -0.00019 -0.00019 -3.08094 D38 1.17741 0.00000 0.00000 -0.00018 -0.00018 1.17723 D39 -0.96057 0.00000 0.00000 -0.00021 -0.00021 -0.96078 D40 1.50903 0.00000 0.00000 0.00002 0.00002 1.50906 D41 -2.84177 0.00000 0.00000 0.00003 0.00003 -2.84173 D42 -0.81840 0.00000 0.00000 -0.00003 -0.00003 -0.81843 D43 1.07796 0.00000 0.00000 0.00011 0.00011 1.07807 D44 -1.01987 0.00000 0.00000 0.00012 0.00012 -1.01976 D45 -3.11122 0.00000 0.00000 0.00012 0.00012 -3.11110 D46 -3.10200 0.00000 0.00000 0.00010 0.00010 -3.10191 D47 1.08334 0.00000 0.00000 0.00010 0.00010 1.08345 D48 -1.00800 0.00000 0.00000 0.00010 0.00010 -1.00789 D49 -1.05577 0.00000 0.00000 0.00007 0.00007 -1.05570 D50 3.12958 0.00000 0.00000 0.00007 0.00007 3.12965 D51 1.03824 0.00000 0.00000 0.00007 0.00007 1.03831 D52 -1.16431 0.00000 0.00000 0.00018 0.00018 -1.16413 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.121897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5209 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5527 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4801 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5234 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4187 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.088 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0861 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.296 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4219 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9707 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6387 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3423 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.8731 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2961 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.549 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0583 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7259 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.3171 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1396 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1008 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7287 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.3914 -DE/DX = 0.0 ! ! A13 A(5,6,7) 104.2542 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0653 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.1441 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6864 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.7556 -DE/DX = 0.0 ! ! A18 A(8,6,21) 113.3596 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.2236 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.5559 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2557 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.7409 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9124 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.985 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7585 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.1969 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.5109 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0805 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2654 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9158 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2594 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5732 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0094 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7615 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8449 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.3266 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.627 -DE/DX = 0.0 ! ! A38 A(6,21,22) 111.7013 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.8255 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.3957 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.191 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.7003 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.1355 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2779 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.7685 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.8985 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.6881 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.8025 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 46.4668 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -72.4637 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 155.0083 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -78.5041 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 162.5654 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 30.0375 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 159.5981 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 40.6676 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -91.8603 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.2175 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7287 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.2134 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.4265 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.6272 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8574 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.7873 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.1589 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.3564 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -175.4464 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.1678 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -57.8411 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 51.0591 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -64.9663 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 172.5366 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -65.3727 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 178.6019 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 56.1049 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) -176.5141 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 67.4605 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -55.0366 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 86.4613 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -162.8212 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -46.891 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 61.7627 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -58.4345 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -178.2596 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -177.7317 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 62.0711 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -57.754 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -60.4911 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 179.3117 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 59.4866 -DE/DX = 0.0 ! ! 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SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 4 days 21 hours 19 minutes 39.3 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:02:59 2017.