Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343993/Gau-13872.inp" -scrdir="/scratch/7343993/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts105.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.25342 -1.93618 -0.61119 1 1.07696 -2.36845 0.37754 1 0.60903 -2.43621 -1.34268 1 2.29544 -2.12568 -0.88805 6 1.01235 -0.43382 -0.60998 1 1.23864 0.00559 -1.58967 6 -0.39325 0.01575 -0.11566 1 0.11723 0.07404 1.1254 6 -1.59605 -0.90166 -0.22198 1 -1.29334 -1.88308 0.15735 1 -1.85011 -1.03833 -1.28473 6 -2.82911 -0.40571 0.54844 1 -3.18812 0.551 0.15883 1 -3.64108 -1.13621 0.46455 1 -2.59998 -0.27412 1.6123 8 1.89368 0.25554 0.31215 8 1.3036 0.03891 1.60828 1 1.02764 1.83112 -0.03045 8 -0.77416 1.27151 -0.52817 8 0.26731 2.2803 -0.47953 Add virtual bond connecting atoms C7 and H8 Dist= 2.54D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0973 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5563 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4499 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3432 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5165 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3756 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2814 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1012 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5362 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0962 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4405 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9907 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4508 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1711 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2931 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3496 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1792 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9757 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.7793 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2235 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.3755 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.9404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7417 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 104.6003 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.1011 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.8663 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.2869 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 114.7427 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.1082 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.0408 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.1566 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.3361 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.3796 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.0102 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.9648 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6725 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7277 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8085 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.5464 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.9542 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.959 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.2259 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0201 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0185 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.5809 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.0669 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 115.2109 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 104.5289 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.1401 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -55.6533 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.5271 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.0256 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 66.181 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.6386 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.8742 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.9193 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -58.7388 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 89.9574 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -25.9509 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -158.9165 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -142.5938 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 101.498 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -31.4677 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -31.686 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -147.5943 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 79.44 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -78.6323 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 160.8221 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 45.3457 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 12.2795 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 135.5861 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -103.3303 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 47.2399 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -67.9615 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 168.988 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -54.9961 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -170.1975 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 66.752 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -177.1397 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 67.6589 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -55.3916 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -41.5298 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 55.6204 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 179.6266 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 13.7355 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.4552 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.4725 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.0355 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -177.1035 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -57.0311 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 62.4058 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.1594 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.9129 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.3498 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -34.3498 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -7.0456 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253417 -1.936184 -0.611187 2 1 0 1.076955 -2.368453 0.377544 3 1 0 0.609031 -2.436207 -1.342683 4 1 0 2.295438 -2.125681 -0.888049 5 6 0 1.012351 -0.433817 -0.609984 6 1 0 1.238641 0.005588 -1.589669 7 6 0 -0.393248 0.015745 -0.115662 8 1 0 0.117229 0.074042 1.125404 9 6 0 -1.596047 -0.901660 -0.221982 10 1 0 -1.293342 -1.883083 0.157352 11 1 0 -1.850107 -1.038334 -1.284726 12 6 0 -2.829113 -0.405714 0.548443 13 1 0 -3.188125 0.551004 0.158831 14 1 0 -3.641081 -1.136207 0.464548 15 1 0 -2.599984 -0.274116 1.612296 16 8 0 1.893683 0.255544 0.312146 17 8 0 1.303604 0.038910 1.608280 18 1 0 1.027641 1.831119 -0.030450 19 8 0 -0.774156 1.271510 -0.528168 20 8 0 0.267312 2.280300 -0.479528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093428 0.000000 3 H 1.095602 1.784019 0.000000 4 H 1.094701 1.773518 1.774003 0.000000 5 C 1.521585 2.173063 2.170042 2.141503 0.000000 6 H 2.174425 3.087416 2.533727 2.480201 1.097300 7 C 2.601361 2.844143 2.919283 3.522970 1.556332 8 H 2.889235 2.728764 3.554528 3.692881 2.017606 9 C 3.056332 3.107387 2.910872 4.133464 2.678276 10 H 2.660724 2.429481 2.484970 3.745806 2.829381 11 H 3.300250 3.619399 2.829270 4.304093 3.002396 12 C 4.511555 4.374805 4.418155 5.593105 4.012429 13 H 5.148430 5.173197 5.059285 6.191128 4.382345 14 H 5.074769 4.877075 4.797868 6.168536 4.827256 15 H 4.749215 4.408031 4.868708 5.800446 4.244172 16 O 2.462957 2.748942 3.410911 2.696685 1.449927 17 O 2.971456 2.713204 3.913671 3.449760 2.286699 18 H 3.818482 4.219632 4.484112 4.242529 2.337954 19 O 3.795688 4.182853 4.040273 4.592693 2.471121 20 O 4.332260 4.795936 4.807000 4.867530 2.817540 6 7 8 9 10 6 H 0.000000 7 C 2.199059 0.000000 8 H 2.938345 1.343216 0.000000 9 C 3.275534 1.516463 2.388045 0.000000 10 H 3.609723 2.119022 2.599456 1.094859 0.000000 11 H 3.274619 2.144815 3.304015 1.101204 1.761584 12 C 4.613818 2.559707 3.040392 1.536219 2.166602 13 H 4.790719 2.858878 3.476654 2.188599 3.084637 14 H 5.416197 3.494575 4.003290 2.169908 2.482755 15 H 5.006581 2.817719 2.782359 2.183180 2.532380 16 O 2.026933 2.338926 1.962172 3.715189 3.841200 17 O 3.198782 2.419053 1.281362 3.555630 3.541663 18 H 2.410031 2.306896 2.291761 3.793218 4.383780 19 O 2.603977 1.375572 2.227734 2.343485 3.269702 20 O 2.711127 2.386828 2.732381 3.696391 4.491661 11 12 13 14 15 11 H 0.000000 12 C 2.172365 0.000000 13 H 2.529851 1.093616 0.000000 14 H 2.505419 1.095422 1.773503 0.000000 15 H 3.088540 1.096176 1.771805 1.773248 0.000000 16 O 4.270841 4.774715 5.092698 5.709099 4.707863 17 O 4.413143 4.289556 4.747502 5.209504 3.916121 18 H 4.253046 4.495897 4.409898 5.554009 4.504475 19 O 2.658088 2.862695 2.611196 3.873222 3.210015 20 O 4.018101 4.226020 3.916377 5.276299 4.372889 16 17 18 19 20 16 O 0.000000 17 O 1.440516 0.000000 18 H 1.830256 2.444096 0.000000 19 O 2.975849 3.225027 1.951245 0.000000 20 O 2.715045 3.233678 0.990724 1.450751 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253417 -1.936184 -0.611187 2 1 0 1.076956 -2.368453 0.377544 3 1 0 0.609032 -2.436207 -1.342683 4 1 0 2.295438 -2.125681 -0.888049 5 6 0 1.012351 -0.433817 -0.609984 6 1 0 1.238641 0.005588 -1.589669 7 6 0 -0.393248 0.015745 -0.115662 8 1 0 0.117229 0.074042 1.125404 9 6 0 -1.596047 -0.901660 -0.221982 10 1 0 -1.293342 -1.883083 0.157352 11 1 0 -1.850107 -1.038334 -1.284726 12 6 0 -2.829113 -0.405715 0.548443 13 1 0 -3.188125 0.551003 0.158831 14 1 0 -3.641081 -1.136208 0.464548 15 1 0 -2.599984 -0.274117 1.612296 16 8 0 1.893683 0.255544 0.312146 17 8 0 1.303604 0.038910 1.608280 18 1 0 1.027641 1.831119 -0.030450 19 8 0 -0.774156 1.271510 -0.528168 20 8 0 0.267311 2.280300 -0.479528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8745062 1.3477336 1.0218930 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9125439341 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9003725809 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.808460749 A.U. after 20 cycles NFock= 20 Conv=0.56D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.68595773D+02 **** Warning!!: The largest beta MO coefficient is 0.78292545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-01 1.40D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-02 2.72D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-04 3.89D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.14D-06 5.28D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-07 5.14D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-09 4.17D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-11 4.36D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-13 4.01D-08. 25 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 8.97D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.42D-15 4.91D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-15 5.71D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 6.39D-09. 10 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 5.46D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.10D-15 4.44D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.95D-15 4.30D-09. 9 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 5.78D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.18D-15 3.21D-09. 8 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 7.00D-09. 8 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 9.88D-15 4.86D-09. 8 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-14 4.89D-09. 6 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 3.09D-09. 6 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.89D-15 3.77D-09. 6 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.63D-15 3.54D-09. 6 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-15 3.39D-09. 6 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-15 4.71D-09. 6 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-15 2.85D-09. 6 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 5.67D-15 3.81D-09. 6 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 6.76D-15 3.94D-09. 6 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 9.74D-15 4.52D-09. 4 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-15 2.62D-09. 4 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 8.00D-15 4.01D-09. 4 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 4.78D-09. 4 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.32D-09. 4 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 3.68D-15 2.88D-09. 4 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 7.97D-15 3.64D-09. 4 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.80D-15 4.08D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 8.87D-15 4.23D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-14 5.98D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 5.08D-15 2.87D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 5.69D-15 2.88D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 6.45D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 4.70D-15 3.42D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 7.29D-15 3.59D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 5.57D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 7.64D-15 3.60D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 4.74D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-15 2.27D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-15 3.29D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 4.70D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 7.23D-15 3.72D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 4.62D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-14 8.16D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 6.48D-15 3.67D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.26D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 4.18D-09. 3 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 5.36D-09. 3 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.16D-09. 3 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 7.47D-15 3.90D-09. 3 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 5.57D-15 3.07D-09. 3 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 7.77D-15 3.79D-09. 2 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 729 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36300 -19.33055 -19.32533 -19.31002 -10.38866 Alpha occ. eigenvalues -- -10.37840 -10.32002 -10.30160 -10.29367 -1.26327 Alpha occ. eigenvalues -- -1.22874 -1.05550 -0.99149 -0.90888 -0.86818 Alpha occ. eigenvalues -- -0.80527 -0.74294 -0.70166 -0.65984 -0.61614 Alpha occ. eigenvalues -- -0.60136 -0.57258 -0.55445 -0.54571 -0.53072 Alpha occ. eigenvalues -- -0.51759 -0.50621 -0.49029 -0.48616 -0.47772 Alpha occ. eigenvalues -- -0.45924 -0.45300 -0.44125 -0.42819 -0.39578 Alpha occ. eigenvalues -- -0.35231 -0.31552 Alpha virt. eigenvalues -- 0.02476 0.03113 0.03874 0.04172 0.05205 Alpha virt. eigenvalues -- 0.05305 0.05679 0.06017 0.06555 0.07048 Alpha virt. eigenvalues -- 0.07979 0.08511 0.09173 0.10589 0.10723 Alpha virt. eigenvalues -- 0.11161 0.11518 0.11848 0.12353 0.12423 Alpha virt. eigenvalues -- 0.12751 0.13311 0.14324 0.14399 0.14959 Alpha virt. eigenvalues -- 0.15234 0.15845 0.16161 0.16411 0.17814 Alpha virt. eigenvalues -- 0.18364 0.18817 0.19279 0.20079 0.20309 Alpha virt. eigenvalues -- 0.20796 0.21137 0.21818 0.22517 0.22978 Alpha virt. eigenvalues -- 0.23501 0.23660 0.23989 0.24347 0.24525 Alpha virt. eigenvalues -- 0.25951 0.26264 0.26630 0.27214 0.28123 Alpha virt. eigenvalues -- 0.28212 0.28474 0.28777 0.29413 0.30045 Alpha virt. eigenvalues -- 0.30323 0.30927 0.31975 0.32043 0.32804 Alpha virt. eigenvalues -- 0.33198 0.33597 0.34007 0.34511 0.34715 Alpha virt. eigenvalues -- 0.36120 0.36347 0.36668 0.37164 0.37699 Alpha virt. eigenvalues -- 0.38076 0.38427 0.38736 0.38965 0.39476 Alpha virt. eigenvalues -- 0.40469 0.41314 0.41562 0.41779 0.42268 Alpha virt. eigenvalues -- 0.42965 0.43044 0.43718 0.44408 0.44562 Alpha virt. eigenvalues -- 0.45219 0.45698 0.46041 0.46759 0.47198 Alpha virt. eigenvalues -- 0.47508 0.48101 0.48708 0.49065 0.49500 Alpha virt. eigenvalues -- 0.50794 0.51150 0.51529 0.52041 0.52419 Alpha virt. eigenvalues -- 0.53010 0.53652 0.54270 0.54973 0.55495 Alpha virt. eigenvalues -- 0.55582 0.55923 0.56711 0.57551 0.58282 Alpha virt. eigenvalues -- 0.59098 0.59142 0.59956 0.60248 0.61006 Alpha virt. eigenvalues -- 0.61780 0.62125 0.63274 0.63623 0.64546 Alpha virt. eigenvalues -- 0.64952 0.66591 0.67745 0.68723 0.69804 Alpha virt. eigenvalues -- 0.70608 0.71350 0.72285 0.72808 0.73080 Alpha virt. eigenvalues -- 0.73560 0.74681 0.75388 0.75956 0.76175 Alpha virt. eigenvalues -- 0.76928 0.78658 0.78762 0.80075 0.80138 Alpha virt. eigenvalues -- 0.80784 0.81919 0.82446 0.83089 0.83432 Alpha virt. eigenvalues -- 0.84021 0.84514 0.85235 0.85623 0.86369 Alpha virt. eigenvalues -- 0.86901 0.87306 0.87636 0.88537 0.88842 Alpha virt. eigenvalues -- 0.89846 0.90784 0.91271 0.91891 0.92066 Alpha virt. eigenvalues -- 0.92568 0.93404 0.93849 0.94269 0.95564 Alpha virt. eigenvalues -- 0.96468 0.97226 0.97432 0.97495 0.98473 Alpha virt. eigenvalues -- 0.98727 1.00076 1.00975 1.01218 1.01949 Alpha virt. eigenvalues -- 1.02448 1.02884 1.03223 1.04567 1.04746 Alpha virt. eigenvalues -- 1.05285 1.05984 1.06661 1.07554 1.08628 Alpha virt. eigenvalues -- 1.08671 1.09445 1.10348 1.11472 1.11600 Alpha virt. eigenvalues -- 1.12570 1.12865 1.13497 1.13843 1.14651 Alpha virt. eigenvalues -- 1.15951 1.16070 1.17618 1.18226 1.19138 Alpha virt. eigenvalues -- 1.19807 1.20423 1.21618 1.22040 1.22997 Alpha virt. eigenvalues -- 1.23403 1.24547 1.25001 1.25340 1.26548 Alpha virt. eigenvalues -- 1.27114 1.27651 1.28106 1.28418 1.29994 Alpha virt. eigenvalues -- 1.30900 1.31041 1.32059 1.33032 1.33964 Alpha virt. eigenvalues -- 1.34895 1.35669 1.37154 1.37582 1.38452 Alpha virt. eigenvalues -- 1.39042 1.39580 1.41080 1.41707 1.42867 Alpha virt. eigenvalues -- 1.43976 1.45002 1.45806 1.46671 1.47048 Alpha virt. eigenvalues -- 1.47984 1.48398 1.49193 1.50076 1.51468 Alpha virt. eigenvalues -- 1.52588 1.53106 1.53159 1.53680 1.54585 Alpha virt. eigenvalues -- 1.55404 1.55586 1.56158 1.57443 1.58253 Alpha virt. eigenvalues -- 1.58821 1.58911 1.59426 1.60526 1.61585 Alpha virt. eigenvalues -- 1.61727 1.62836 1.63758 1.63940 1.64429 Alpha virt. eigenvalues -- 1.64848 1.65912 1.66809 1.68039 1.68606 Alpha virt. eigenvalues -- 1.69093 1.69654 1.70437 1.71948 1.72727 Alpha virt. eigenvalues -- 1.73417 1.73740 1.74608 1.75266 1.75528 Alpha virt. eigenvalues -- 1.76833 1.77722 1.78794 1.79686 1.81012 Alpha virt. eigenvalues -- 1.81200 1.81546 1.82433 1.83396 1.85274 Alpha virt. eigenvalues -- 1.86320 1.86808 1.87893 1.88262 1.89359 Alpha virt. eigenvalues -- 1.91296 1.91944 1.93315 1.94163 1.95251 Alpha virt. eigenvalues -- 1.96347 1.98122 1.99255 1.99660 2.01093 Alpha virt. eigenvalues -- 2.01696 2.03152 2.04425 2.05311 2.06353 Alpha virt. eigenvalues -- 2.07460 2.08800 2.09816 2.10381 2.11584 Alpha virt. eigenvalues -- 2.11767 2.12825 2.13585 2.13824 2.15482 Alpha virt. eigenvalues -- 2.16413 2.16688 2.18146 2.18637 2.20118 Alpha virt. eigenvalues -- 2.21271 2.22046 2.24193 2.25271 2.26729 Alpha virt. eigenvalues -- 2.27665 2.28098 2.28838 2.30780 2.31925 Alpha virt. eigenvalues -- 2.32728 2.34067 2.34884 2.36425 2.37353 Alpha virt. eigenvalues -- 2.38283 2.40434 2.43386 2.43714 2.45394 Alpha virt. eigenvalues -- 2.47468 2.47673 2.50079 2.52196 2.52568 Alpha virt. eigenvalues -- 2.54388 2.54886 2.57140 2.58457 2.59609 Alpha virt. eigenvalues -- 2.60599 2.63404 2.64515 2.66372 2.67847 Alpha virt. eigenvalues -- 2.68884 2.70221 2.73675 2.74278 2.74907 Alpha virt. eigenvalues -- 2.78181 2.80344 2.81437 2.84215 2.85960 Alpha virt. eigenvalues -- 2.86979 2.89364 2.92495 2.94425 2.95228 Alpha virt. eigenvalues -- 2.96495 2.98758 2.99363 3.01343 3.03274 Alpha virt. eigenvalues -- 3.05347 3.08533 3.09861 3.11278 3.13523 Alpha virt. eigenvalues -- 3.13719 3.16021 3.17201 3.19272 3.21099 Alpha virt. eigenvalues -- 3.22801 3.23741 3.25977 3.27832 3.29987 Alpha virt. eigenvalues -- 3.30501 3.31315 3.32829 3.35547 3.36342 Alpha virt. eigenvalues -- 3.37338 3.38489 3.38711 3.40128 3.41241 Alpha virt. eigenvalues -- 3.42540 3.44299 3.45077 3.45428 3.46138 Alpha virt. eigenvalues -- 3.48966 3.49631 3.51563 3.53280 3.53809 Alpha virt. eigenvalues -- 3.55301 3.56461 3.57320 3.59337 3.61259 Alpha virt. eigenvalues -- 3.61974 3.62325 3.64021 3.64862 3.66275 Alpha virt. eigenvalues -- 3.67665 3.69011 3.70549 3.71053 3.73009 Alpha virt. eigenvalues -- 3.73546 3.75384 3.76301 3.77823 3.78808 Alpha virt. eigenvalues -- 3.80047 3.80545 3.82822 3.84030 3.86293 Alpha virt. eigenvalues -- 3.88392 3.88996 3.91511 3.92197 3.93234 Alpha virt. eigenvalues -- 3.95367 3.96637 3.98535 3.99436 4.00040 Alpha virt. eigenvalues -- 4.00370 4.00660 4.02139 4.03344 4.04960 Alpha virt. eigenvalues -- 4.05339 4.06352 4.07299 4.09376 4.10154 Alpha virt. eigenvalues -- 4.11791 4.12758 4.15629 4.16036 4.19249 Alpha virt. eigenvalues -- 4.20277 4.23651 4.24258 4.26389 4.27913 Alpha virt. eigenvalues -- 4.28469 4.29366 4.30465 4.32641 4.33741 Alpha virt. eigenvalues -- 4.34473 4.35200 4.36460 4.38128 4.42248 Alpha virt. eigenvalues -- 4.43515 4.44285 4.45549 4.47602 4.48664 Alpha virt. eigenvalues -- 4.49200 4.51291 4.51951 4.53337 4.54727 Alpha virt. eigenvalues -- 4.57574 4.58795 4.60382 4.61064 4.62597 Alpha virt. eigenvalues -- 4.63400 4.63970 4.66159 4.68215 4.69562 Alpha virt. eigenvalues -- 4.71799 4.74099 4.75502 4.76554 4.77822 Alpha virt. eigenvalues -- 4.80088 4.82218 4.83433 4.83883 4.86558 Alpha virt. eigenvalues -- 4.88306 4.89887 4.92794 4.93578 4.94682 Alpha virt. eigenvalues -- 4.95872 4.97805 4.98070 4.98625 5.01440 Alpha virt. eigenvalues -- 5.03287 5.04216 5.04973 5.06819 5.08296 Alpha virt. eigenvalues -- 5.10350 5.11311 5.15124 5.16087 5.16749 Alpha virt. eigenvalues -- 5.18405 5.20504 5.21886 5.22543 5.25866 Alpha virt. eigenvalues -- 5.27968 5.28601 5.30625 5.31152 5.33137 Alpha virt. eigenvalues -- 5.35215 5.39232 5.40361 5.41346 5.44365 Alpha virt. eigenvalues -- 5.46791 5.49191 5.50367 5.56151 5.57306 Alpha virt. eigenvalues -- 5.59146 5.61358 5.62280 5.64486 5.70401 Alpha virt. eigenvalues -- 5.73476 5.79092 5.83194 5.86211 5.87216 Alpha virt. eigenvalues -- 5.88997 5.91612 5.93709 5.94519 5.96365 Alpha virt. eigenvalues -- 6.00148 6.02714 6.03076 6.06611 6.13047 Alpha virt. eigenvalues -- 6.17528 6.25160 6.27603 6.29486 6.32083 Alpha virt. eigenvalues -- 6.34499 6.39856 6.46222 6.49237 6.51387 Alpha virt. eigenvalues -- 6.53164 6.54343 6.56331 6.57704 6.60532 Alpha virt. eigenvalues -- 6.62304 6.64769 6.65681 6.66733 6.69513 Alpha virt. eigenvalues -- 6.71058 6.73187 6.75925 6.77170 6.83234 Alpha virt. eigenvalues -- 6.86544 6.89648 6.92443 6.93041 6.94680 Alpha virt. eigenvalues -- 6.96165 6.98188 6.99934 7.02811 7.04730 Alpha virt. eigenvalues -- 7.06981 7.09181 7.12585 7.13634 7.24063 Alpha virt. eigenvalues -- 7.27112 7.29248 7.36617 7.40038 7.43107 Alpha virt. eigenvalues -- 7.46307 7.52861 7.57455 7.58509 7.65142 Alpha virt. eigenvalues -- 7.84322 7.91445 7.98357 8.15158 8.36811 Alpha virt. eigenvalues -- 8.46110 14.21070 14.93477 15.30737 15.53624 Alpha virt. eigenvalues -- 16.83246 17.26122 17.56606 18.72731 19.18540 Beta occ. eigenvalues -- -19.35820 -19.33014 -19.32469 -19.29984 -10.38275 Beta occ. eigenvalues -- -10.37795 -10.32021 -10.30157 -10.29351 -1.25542 Beta occ. eigenvalues -- -1.21919 -1.04916 -0.97341 -0.90261 -0.86518 Beta occ. eigenvalues -- -0.79685 -0.74002 -0.69675 -0.64377 -0.60307 Beta occ. eigenvalues -- -0.59567 -0.56687 -0.54597 -0.53555 -0.52461 Beta occ. eigenvalues -- -0.51123 -0.50196 -0.48694 -0.48122 -0.47027 Beta occ. eigenvalues -- -0.45329 -0.44656 -0.42984 -0.41901 -0.36619 Beta occ. eigenvalues -- -0.33976 Beta virt. eigenvalues -- -0.06404 0.02593 0.03160 0.03994 0.04261 Beta virt. eigenvalues -- 0.05347 0.05371 0.05832 0.06102 0.06645 Beta virt. eigenvalues -- 0.07227 0.08172 0.08649 0.09380 0.10718 Beta virt. eigenvalues -- 0.10875 0.11272 0.11604 0.12044 0.12430 Beta virt. eigenvalues -- 0.12490 0.12893 0.13457 0.14431 0.14494 Beta virt. eigenvalues -- 0.15066 0.15348 0.15897 0.16255 0.16536 Beta virt. eigenvalues -- 0.18005 0.18426 0.19334 0.19436 0.20304 Beta virt. eigenvalues -- 0.20409 0.20940 0.21371 0.21999 0.22729 Beta virt. eigenvalues -- 0.23066 0.23688 0.23848 0.24238 0.24457 Beta virt. eigenvalues -- 0.24712 0.26238 0.26454 0.26716 0.27346 Beta virt. eigenvalues -- 0.28250 0.28291 0.28721 0.29102 0.29532 Beta virt. eigenvalues -- 0.30143 0.30487 0.31152 0.32168 0.32340 Beta virt. eigenvalues -- 0.32899 0.33329 0.33697 0.34304 0.34618 Beta virt. eigenvalues -- 0.35018 0.36262 0.36483 0.36828 0.37332 Beta virt. eigenvalues -- 0.37790 0.38164 0.38792 0.38897 0.39131 Beta virt. eigenvalues -- 0.39581 0.40542 0.41369 0.41622 0.41902 Beta virt. eigenvalues -- 0.42337 0.43050 0.43281 0.43799 0.44461 Beta virt. eigenvalues -- 0.44684 0.45307 0.45789 0.46150 0.46951 Beta virt. eigenvalues -- 0.47261 0.47682 0.48163 0.48775 0.49213 Beta virt. eigenvalues -- 0.49637 0.50886 0.51293 0.51682 0.52173 Beta virt. eigenvalues -- 0.52474 0.53140 0.53804 0.54450 0.55125 Beta virt. eigenvalues -- 0.55654 0.55771 0.56043 0.56805 0.57644 Beta virt. eigenvalues -- 0.58349 0.59227 0.59284 0.60083 0.60370 Beta virt. eigenvalues -- 0.61051 0.61881 0.62233 0.63382 0.63743 Beta virt. eigenvalues -- 0.64617 0.65022 0.66679 0.67860 0.68821 Beta virt. eigenvalues -- 0.69899 0.70676 0.71459 0.72425 0.72893 Beta virt. eigenvalues -- 0.73218 0.73705 0.74807 0.75494 0.76036 Beta virt. eigenvalues -- 0.76361 0.77044 0.78705 0.78815 0.80166 Beta virt. eigenvalues -- 0.80210 0.80842 0.81998 0.82514 0.83219 Beta virt. eigenvalues -- 0.83519 0.84203 0.84593 0.85327 0.85708 Beta virt. eigenvalues -- 0.86463 0.87018 0.87387 0.87723 0.88621 Beta virt. eigenvalues -- 0.88912 0.89957 0.90953 0.91311 0.91954 Beta virt. eigenvalues -- 0.92127 0.92751 0.93470 0.93956 0.94391 Beta virt. eigenvalues -- 0.95689 0.96546 0.97300 0.97509 0.97627 Beta virt. eigenvalues -- 0.98528 0.98832 1.00164 1.01119 1.01291 Beta virt. eigenvalues -- 1.02000 1.02527 1.02962 1.03468 1.04630 Beta virt. eigenvalues -- 1.05028 1.05404 1.06061 1.06804 1.07650 Beta virt. eigenvalues -- 1.08677 1.08760 1.09540 1.10400 1.11604 Beta virt. eigenvalues -- 1.11719 1.12677 1.12933 1.13591 1.13903 Beta virt. eigenvalues -- 1.14766 1.16042 1.16145 1.17680 1.18342 Beta virt. eigenvalues -- 1.19217 1.19851 1.20463 1.21687 1.22102 Beta virt. eigenvalues -- 1.23050 1.23507 1.24657 1.25099 1.25387 Beta virt. eigenvalues -- 1.26596 1.27177 1.27751 1.28170 1.28489 Beta virt. eigenvalues -- 1.30106 1.30960 1.31201 1.32187 1.33101 Beta virt. eigenvalues -- 1.34081 1.35013 1.35743 1.37284 1.37703 Beta virt. eigenvalues -- 1.38559 1.39153 1.39646 1.41260 1.41907 Beta virt. eigenvalues -- 1.42998 1.44085 1.45080 1.46030 1.46763 Beta virt. eigenvalues -- 1.47157 1.48088 1.48436 1.49358 1.50152 Beta virt. eigenvalues -- 1.51577 1.52703 1.53223 1.53321 1.53740 Beta virt. eigenvalues -- 1.54718 1.55507 1.55678 1.56266 1.57489 Beta virt. eigenvalues -- 1.58316 1.58915 1.59039 1.59563 1.60671 Beta virt. eigenvalues -- 1.61775 1.61819 1.63058 1.63887 1.64164 Beta virt. eigenvalues -- 1.64570 1.65020 1.65971 1.66913 1.68164 Beta virt. eigenvalues -- 1.68717 1.69202 1.69950 1.70619 1.72077 Beta virt. eigenvalues -- 1.72887 1.73651 1.73829 1.74719 1.75371 Beta virt. eigenvalues -- 1.75735 1.76908 1.77869 1.78964 1.80019 Beta virt. eigenvalues -- 1.81129 1.81327 1.81646 1.82560 1.83597 Beta virt. eigenvalues -- 1.85392 1.86517 1.86945 1.88052 1.88466 Beta virt. eigenvalues -- 1.89479 1.91455 1.92105 1.93475 1.94316 Beta virt. eigenvalues -- 1.95509 1.96607 1.98407 1.99391 1.99783 Beta virt. eigenvalues -- 2.01309 2.01931 2.03397 2.04590 2.05453 Beta virt. eigenvalues -- 2.06657 2.07608 2.08924 2.09919 2.10470 Beta virt. eigenvalues -- 2.11761 2.11908 2.12910 2.13753 2.13960 Beta virt. eigenvalues -- 2.15598 2.16637 2.16925 2.18399 2.18909 Beta virt. eigenvalues -- 2.20205 2.21435 2.22373 2.24312 2.25600 Beta virt. eigenvalues -- 2.26903 2.27822 2.28403 2.29052 2.31043 Beta virt. eigenvalues -- 2.32155 2.32913 2.34299 2.35107 2.36637 Beta virt. eigenvalues -- 2.37749 2.38521 2.40671 2.43673 2.43952 Beta virt. eigenvalues -- 2.45619 2.47709 2.47955 2.50400 2.52533 Beta virt. eigenvalues -- 2.52759 2.54687 2.55112 2.57563 2.58830 Beta virt. eigenvalues -- 2.59908 2.60790 2.63711 2.64804 2.66664 Beta virt. eigenvalues -- 2.68227 2.69112 2.70503 2.73811 2.74405 Beta virt. eigenvalues -- 2.75164 2.78398 2.80599 2.81729 2.84600 Beta virt. eigenvalues -- 2.86223 2.87368 2.89673 2.92707 2.94780 Beta virt. eigenvalues -- 2.95514 2.96845 2.98961 2.99564 3.01880 Beta virt. eigenvalues -- 3.03633 3.05698 3.08788 3.10214 3.11463 Beta virt. eigenvalues -- 3.13893 3.14087 3.16198 3.17556 3.19509 Beta virt. eigenvalues -- 3.21390 3.23087 3.24050 3.26250 3.28105 Beta virt. eigenvalues -- 3.30113 3.30749 3.31643 3.33164 3.35788 Beta virt. eigenvalues -- 3.36566 3.37554 3.38813 3.39063 3.40474 Beta virt. eigenvalues -- 3.41478 3.42710 3.44493 3.45261 3.45602 Beta virt. eigenvalues -- 3.46239 3.49226 3.49767 3.51853 3.53559 Beta virt. eigenvalues -- 3.53975 3.55456 3.56691 3.57495 3.59662 Beta virt. eigenvalues -- 3.61540 3.62229 3.62502 3.64381 3.65090 Beta virt. eigenvalues -- 3.66559 3.67853 3.69212 3.70777 3.71348 Beta virt. eigenvalues -- 3.73317 3.73688 3.75660 3.76597 3.77990 Beta virt. eigenvalues -- 3.79184 3.80275 3.80885 3.83124 3.84355 Beta virt. eigenvalues -- 3.86557 3.88598 3.89298 3.91675 3.92632 Beta virt. eigenvalues -- 3.93575 3.95532 3.96948 3.98811 3.99809 Beta virt. eigenvalues -- 4.00288 4.00540 4.01004 4.02381 4.03469 Beta virt. eigenvalues -- 4.05488 4.05682 4.06597 4.07837 4.09507 Beta virt. eigenvalues -- 4.10426 4.11947 4.13008 4.16031 4.16321 Beta virt. eigenvalues -- 4.19537 4.20615 4.23938 4.24485 4.26750 Beta virt. eigenvalues -- 4.28231 4.28851 4.29648 4.30745 4.32821 Beta virt. eigenvalues -- 4.34113 4.34784 4.35501 4.36719 4.38594 Beta virt. eigenvalues -- 4.42492 4.43709 4.44609 4.45730 4.47769 Beta virt. eigenvalues -- 4.49101 4.49607 4.51642 4.52195 4.53679 Beta virt. eigenvalues -- 4.54995 4.57781 4.59087 4.60465 4.61285 Beta virt. eigenvalues -- 4.62866 4.63577 4.64273 4.66297 4.68431 Beta virt. eigenvalues -- 4.69760 4.72073 4.74386 4.75739 4.76711 Beta virt. eigenvalues -- 4.78189 4.80293 4.82329 4.83559 4.84144 Beta virt. eigenvalues -- 4.86730 4.88543 4.90144 4.92931 4.93738 Beta virt. eigenvalues -- 4.94899 4.96020 4.97865 4.98295 4.98799 Beta virt. eigenvalues -- 5.01581 5.03455 5.04356 5.05061 5.06966 Beta virt. eigenvalues -- 5.08609 5.10496 5.11578 5.15290 5.16255 Beta virt. eigenvalues -- 5.16886 5.18543 5.20599 5.22066 5.22670 Beta virt. eigenvalues -- 5.26075 5.28305 5.28784 5.30782 5.31273 Beta virt. eigenvalues -- 5.33375 5.35398 5.39429 5.40521 5.41685 Beta virt. eigenvalues -- 5.44505 5.46974 5.49402 5.50477 5.56391 Beta virt. eigenvalues -- 5.57490 5.59320 5.61532 5.62646 5.64795 Beta virt. eigenvalues -- 5.70867 5.73737 5.79375 5.83278 5.86690 Beta virt. eigenvalues -- 5.87666 5.89258 5.91728 5.93751 5.94667 Beta virt. eigenvalues -- 5.96526 6.00353 6.03095 6.03268 6.06898 Beta virt. eigenvalues -- 6.13231 6.18808 6.25498 6.28095 6.30012 Beta virt. eigenvalues -- 6.32622 6.35072 6.40077 6.46833 6.49500 Beta virt. eigenvalues -- 6.51739 6.53329 6.54416 6.56600 6.58168 Beta virt. eigenvalues -- 6.61052 6.63625 6.65659 6.66360 6.67142 Beta virt. eigenvalues -- 6.69986 6.71574 6.74211 6.76663 6.78031 Beta virt. eigenvalues -- 6.84083 6.86970 6.90040 6.93097 6.93646 Beta virt. eigenvalues -- 6.95434 6.96909 6.98964 7.00838 7.03559 Beta virt. eigenvalues -- 7.05850 7.07996 7.10511 7.13630 7.15052 Beta virt. eigenvalues -- 7.25476 7.28122 7.30288 7.37308 7.40582 Beta virt. eigenvalues -- 7.44015 7.47379 7.53738 7.57874 7.59430 Beta virt. eigenvalues -- 7.66218 7.85232 7.93034 7.98719 8.15505 Beta virt. eigenvalues -- 8.37403 8.46391 14.22329 14.93806 15.31107 Beta virt. eigenvalues -- 15.53833 16.83543 17.26174 17.56848 18.72791 Beta virt. eigenvalues -- 19.18947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.253922 0.259060 0.335544 0.588468 -0.263760 -0.246077 2 H 0.259060 0.468302 -0.028836 -0.086361 0.034072 0.051203 3 H 0.335544 -0.028836 0.394328 -0.005897 0.053809 -0.021079 4 H 0.588468 -0.086361 -0.005897 0.578234 -0.117203 -0.101300 5 C -0.263760 0.034072 0.053809 -0.117203 6.496452 0.306618 6 H -0.246077 0.051203 -0.021079 -0.101300 0.306618 1.001152 7 C 0.064534 -0.058144 -0.002678 0.013384 -0.312805 -0.271124 8 H -0.063904 -0.021449 -0.003488 -0.000831 -0.221768 0.007748 9 C 0.040863 0.005791 0.005099 0.005036 -0.172595 -0.040430 10 H 0.014567 0.009559 -0.006008 -0.001102 -0.002646 0.015455 11 H -0.002166 -0.008836 -0.005247 0.003930 -0.029205 -0.029078 12 C -0.004957 -0.001623 0.002342 -0.000080 -0.006035 -0.001706 13 H 0.000081 0.000379 -0.000045 -0.000095 0.001413 0.001274 14 H 0.000917 -0.000101 0.000308 0.000206 0.001708 -0.000719 15 H -0.000071 0.000024 -0.000105 0.000054 0.009276 -0.000764 16 O 0.080533 0.005080 -0.006371 0.013236 -0.310225 -0.090190 17 O -0.010267 0.037469 -0.004641 -0.016466 -0.058128 0.030453 18 H 0.006957 -0.002077 0.000668 0.001968 -0.023065 -0.052256 19 O -0.011086 0.000251 0.003847 -0.002607 0.028594 0.021345 20 O 0.006857 0.000343 -0.000452 0.001170 0.047105 0.017957 7 8 9 10 11 12 1 C 0.064534 -0.063904 0.040863 0.014567 -0.002166 -0.004957 2 H -0.058144 -0.021449 0.005791 0.009559 -0.008836 -0.001623 3 H -0.002678 -0.003488 0.005099 -0.006008 -0.005247 0.002342 4 H 0.013384 -0.000831 0.005036 -0.001102 0.003930 -0.000080 5 C -0.312805 -0.221768 -0.172595 -0.002646 -0.029205 -0.006035 6 H -0.271124 0.007748 -0.040430 0.015455 -0.029078 -0.001706 7 C 6.892950 0.206421 -0.704463 -0.203740 0.021258 0.023024 8 H 0.206421 0.684680 -0.082466 -0.022887 0.035760 -0.024442 9 C -0.704463 -0.082466 6.522787 0.510450 0.406006 -0.050742 10 H -0.203740 -0.022887 0.510450 0.521978 -0.085120 -0.030489 11 H 0.021258 0.035760 0.406006 -0.085120 0.567800 -0.059783 12 C 0.023024 -0.024442 -0.050742 -0.030489 -0.059783 5.979513 13 H 0.012543 -0.010762 -0.002567 0.004073 -0.020171 0.382516 14 H -0.032597 -0.005028 -0.032074 -0.003805 -0.007811 0.436918 15 H 0.008621 -0.019256 0.007076 -0.005533 0.002688 0.369155 16 O 0.129628 0.018697 -0.018294 0.001299 -0.006341 0.005061 17 O -0.185721 0.039320 0.032326 0.004627 -0.003835 0.002454 18 H 0.010722 0.000931 0.022424 0.001812 0.001288 -0.000594 19 O -0.392384 0.058244 0.056810 0.006798 -0.024433 0.048023 20 O -0.136897 0.017185 -0.016235 0.003758 -0.010445 -0.010752 13 14 15 16 17 18 1 C 0.000081 0.000917 -0.000071 0.080533 -0.010267 0.006957 2 H 0.000379 -0.000101 0.000024 0.005080 0.037469 -0.002077 3 H -0.000045 0.000308 -0.000105 -0.006371 -0.004641 0.000668 4 H -0.000095 0.000206 0.000054 0.013236 -0.016466 0.001968 5 C 0.001413 0.001708 0.009276 -0.310225 -0.058128 -0.023065 6 H 0.001274 -0.000719 -0.000764 -0.090190 0.030453 -0.052256 7 C 0.012543 -0.032597 0.008621 0.129628 -0.185721 0.010722 8 H -0.010762 -0.005028 -0.019256 0.018697 0.039320 0.000931 9 C -0.002567 -0.032074 0.007076 -0.018294 0.032326 0.022424 10 H 0.004073 -0.003805 -0.005533 0.001299 0.004627 0.001812 11 H -0.020171 -0.007811 0.002688 -0.006341 -0.003835 0.001288 12 C 0.382516 0.436918 0.369155 0.005061 0.002454 -0.000594 13 H 0.343267 -0.000912 0.008486 0.000515 -0.000698 -0.000179 14 H -0.000912 0.389655 -0.000665 0.000384 0.000458 -0.000016 15 H 0.008486 -0.000665 0.367640 -0.001004 -0.004071 0.000180 16 O 0.000515 0.000384 -0.001004 8.803896 -0.172742 0.030321 17 O -0.000698 0.000458 -0.004071 -0.172742 8.809783 0.014439 18 H -0.000179 -0.000016 0.000180 0.030321 0.014439 0.567507 19 O -0.013128 0.005927 -0.004995 0.034922 0.016878 0.042302 20 O 0.001579 -0.000560 -0.002709 -0.034200 0.002647 0.096760 19 20 1 C -0.011086 0.006857 2 H 0.000251 0.000343 3 H 0.003847 -0.000452 4 H -0.002607 0.001170 5 C 0.028594 0.047105 6 H 0.021345 0.017957 7 C -0.392384 -0.136897 8 H 0.058244 0.017185 9 C 0.056810 -0.016235 10 H 0.006798 0.003758 11 H -0.024433 -0.010445 12 C 0.048023 -0.010752 13 H -0.013128 0.001579 14 H 0.005927 -0.000560 15 H -0.004995 -0.002709 16 O 0.034922 -0.034200 17 O 0.016878 0.002647 18 H 0.042302 0.096760 19 O 8.899821 -0.247253 20 O -0.247253 8.737680 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012438 -0.001842 -0.000365 0.000734 -0.006826 -0.002726 2 H -0.001842 -0.002186 0.002324 -0.000411 0.002509 -0.000817 3 H -0.000365 0.002324 0.003210 -0.004787 -0.002098 0.003098 4 H 0.000734 -0.000411 -0.004787 0.012082 -0.002127 -0.003066 5 C -0.006826 0.002509 -0.002098 -0.002127 -0.007285 0.006848 6 H -0.002726 -0.000817 0.003098 -0.003066 0.006848 0.001587 7 C 0.013782 0.008005 -0.000366 -0.003936 -0.030198 0.011513 8 H -0.001661 -0.001539 -0.001764 0.001818 0.012338 -0.000238 9 C -0.001892 -0.001179 0.000382 0.000322 0.018431 -0.001235 10 H -0.001062 -0.001232 0.000520 -0.000130 0.001393 -0.000202 11 H 0.001306 0.000875 0.000339 -0.000439 -0.001176 0.001806 12 C -0.000703 -0.000155 -0.000259 0.000132 -0.000442 -0.000143 13 H 0.000091 -0.000009 0.000058 -0.000028 -0.000787 0.000010 14 H -0.000359 -0.000064 -0.000111 0.000081 0.001028 -0.000102 15 H 0.000138 0.000018 0.000025 -0.000067 -0.000488 0.000118 16 O 0.000398 -0.001291 -0.000048 0.002535 -0.001574 -0.002394 17 O -0.001934 -0.001495 -0.000252 0.000548 0.015795 -0.004302 18 H 0.000369 0.000026 0.000000 0.000017 -0.001575 -0.000764 19 O -0.001079 -0.000283 0.000188 0.000200 0.002690 -0.001899 20 O -0.000543 -0.000184 -0.000155 0.000222 0.000555 -0.002415 7 8 9 10 11 12 1 C 0.013782 -0.001661 -0.001892 -0.001062 0.001306 -0.000703 2 H 0.008005 -0.001539 -0.001179 -0.001232 0.000875 -0.000155 3 H -0.000366 -0.001764 0.000382 0.000520 0.000339 -0.000259 4 H -0.003936 0.001818 0.000322 -0.000130 -0.000439 0.000132 5 C -0.030198 0.012338 0.018431 0.001393 -0.001176 -0.000442 6 H 0.011513 -0.000238 -0.001235 -0.000202 0.001806 -0.000143 7 C 0.750323 -0.024359 -0.018060 -0.000157 -0.003379 -0.002567 8 H -0.024359 -0.052363 0.004724 0.002943 -0.003809 0.001700 9 C -0.018060 0.004724 -0.042904 -0.006264 0.009276 0.003383 10 H -0.000157 0.002943 -0.006264 -0.000539 0.003526 0.001049 11 H -0.003379 -0.003809 0.009276 0.003526 0.005505 0.001860 12 C -0.002567 0.001700 0.003383 0.001049 0.001860 0.006933 13 H 0.002886 -0.000311 0.000179 -0.000196 0.000886 -0.000262 14 H -0.005786 0.001164 0.000558 0.000692 -0.002329 -0.000521 15 H 0.005940 -0.000041 0.000331 -0.000402 0.000910 -0.001078 16 O 0.007271 -0.003939 0.000018 0.000097 0.000169 -0.000325 17 O -0.118297 -0.034687 0.005179 -0.000385 -0.000985 0.001376 18 H 0.010530 0.000039 -0.000391 -0.000076 0.000032 -0.000119 19 O -0.109084 0.007694 0.009874 0.000306 0.000691 0.001580 20 O 0.007216 0.001837 -0.001497 -0.000273 0.000245 -0.000118 13 14 15 16 17 18 1 C 0.000091 -0.000359 0.000138 0.000398 -0.001934 0.000369 2 H -0.000009 -0.000064 0.000018 -0.001291 -0.001495 0.000026 3 H 0.000058 -0.000111 0.000025 -0.000048 -0.000252 0.000000 4 H -0.000028 0.000081 -0.000067 0.002535 0.000548 0.000017 5 C -0.000787 0.001028 -0.000488 -0.001574 0.015795 -0.001575 6 H 0.000010 -0.000102 0.000118 -0.002394 -0.004302 -0.000764 7 C 0.002886 -0.005786 0.005940 0.007271 -0.118297 0.010530 8 H -0.000311 0.001164 -0.000041 -0.003939 -0.034687 0.000039 9 C 0.000179 0.000558 0.000331 0.000018 0.005179 -0.000391 10 H -0.000196 0.000692 -0.000402 0.000097 -0.000385 -0.000076 11 H 0.000886 -0.002329 0.000910 0.000169 -0.000985 0.000032 12 C -0.000262 -0.000521 -0.001078 -0.000325 0.001376 -0.000119 13 H -0.000348 -0.000414 -0.000332 0.000044 -0.000310 0.000015 14 H -0.000414 0.001859 -0.000510 -0.000084 0.000926 -0.000001 15 H -0.000332 -0.000510 0.000545 0.000026 -0.001930 0.000004 16 O 0.000044 -0.000084 0.000026 0.011435 -0.013194 0.001220 17 O -0.000310 0.000926 -0.001930 -0.013194 0.526280 -0.002252 18 H 0.000015 -0.000001 0.000004 0.001220 -0.002252 -0.000647 19 O -0.000888 0.001099 -0.000997 -0.000313 0.015553 -0.003443 20 O 0.000117 0.000056 0.000074 -0.001894 -0.000366 0.001317 19 20 1 C -0.001079 -0.000543 2 H -0.000283 -0.000184 3 H 0.000188 -0.000155 4 H 0.000200 0.000222 5 C 0.002690 0.000555 6 H -0.001899 -0.002415 7 C -0.109084 0.007216 8 H 0.007694 0.001837 9 C 0.009874 -0.001497 10 H 0.000306 -0.000273 11 H 0.000691 0.000245 12 C 0.001580 -0.000118 13 H -0.000888 0.000117 14 H 0.001099 0.000056 15 H -0.000997 0.000074 16 O -0.000313 -0.001894 17 O 0.015553 -0.000366 18 H -0.003443 0.001317 19 O 0.249585 -0.016688 20 O -0.016688 0.029153 Mulliken charges and spin densities: 1 2 1 C -1.050013 0.008264 2 H 0.335894 0.001070 3 H 0.288902 -0.000061 4 H 0.126255 0.003699 5 C 0.538387 0.007010 6 H 0.401517 0.004677 7 C 0.917468 0.501277 8 H 0.407293 -0.090454 9 C -0.494803 -0.020766 10 H 0.266953 -0.000390 11 H 0.253741 0.015309 12 C -1.057804 0.011324 13 H 0.292431 0.000400 14 H 0.247807 -0.002819 15 H 0.265973 0.002285 16 O -0.484207 -0.001843 17 O -0.534286 0.385268 18 H 0.279909 0.004301 19 O -0.527878 0.154787 20 O -0.473538 0.016660 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.298962 0.012972 5 C 0.939904 0.011686 7 C 0.917468 0.501277 9 C 0.025891 -0.005846 12 C -0.251594 0.011191 16 O -0.484207 -0.001843 17 O -0.126994 0.294814 19 O -0.527878 0.154787 20 O -0.193629 0.020961 APT charges: 1 1 C -2.352943 2 H 0.570159 3 H 0.650886 4 H 0.684124 5 C 0.481711 6 H 0.730908 7 C 0.084670 8 H 0.507164 9 C -0.942248 10 H 0.538735 11 H 0.684704 12 C -2.354295 13 H 0.550852 14 H 0.972234 15 H 0.428889 16 O -0.286577 17 O -0.536586 18 H 0.479519 19 O -0.110357 20 O -0.781549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.447774 5 C 1.212619 7 C 0.084670 9 C 0.281191 12 C -0.402320 16 O -0.286577 17 O -0.029422 19 O -0.110357 20 O -0.302030 Electronic spatial extent (au): = 1288.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5383 Y= -3.1289 Z= -1.7743 Tot= 3.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2102 YY= -57.2156 ZZ= -56.9842 XY= 1.4925 XZ= -4.6034 YZ= 2.2442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2598 YY= -0.7456 ZZ= -0.5142 XY= 1.4925 XZ= -4.6034 YZ= 2.2442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6442 YYY= -0.9037 ZZZ= -4.3648 XYY= 7.6873 XXY= 1.4128 XXZ= -6.5704 XZZ= -1.2726 YZZ= 1.3457 YYZ= 3.7115 XYZ= 0.4396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.4473 YYYY= -563.3932 ZZZZ= -244.9265 XXXY= 2.1884 XXXZ= -1.3316 YYYX= 7.5105 YYYZ= 2.6248 ZZZX= -2.1560 ZZZY= -3.8929 XXYY= -217.8415 XXZZ= -186.5202 YYZZ= -133.8924 XXYZ= 0.2565 YYXZ= 3.6261 ZZXY= -0.1356 N-N= 5.139003725809D+02 E-N=-2.193957762605D+03 KE= 4.946184067090D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.617 2.313 94.304 7.621 -4.006 96.927 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00042 0.47500 0.16949 0.15844 2 H(1) -0.00016 -0.71506 -0.25515 -0.23852 3 H(1) 0.00026 1.15787 0.41316 0.38622 4 H(1) 0.00138 6.16022 2.19812 2.05483 5 C(13) -0.01324 -14.87946 -5.30936 -4.96325 6 H(1) 0.00199 8.87997 3.16859 2.96204 7 C(13) 0.05035 56.60566 20.19831 18.88162 8 H(1) -0.00857 -38.28840 -13.66225 -12.77164 9 C(13) -0.00556 -6.24955 -2.22999 -2.08462 10 H(1) 0.00076 3.40081 1.21349 1.13439 11 H(1) 0.01156 51.67048 18.43731 17.23542 12 C(13) 0.00687 7.72781 2.75747 2.57772 13 H(1) -0.00020 -0.90925 -0.32444 -0.30329 14 H(1) -0.00034 -1.50621 -0.53745 -0.50242 15 H(1) -0.00013 -0.56077 -0.20010 -0.18705 16 O(17) 0.05048 -30.60164 -10.91943 -10.20761 17 O(17) 0.04429 -26.84718 -9.57974 -8.95526 18 H(1) -0.00020 -0.88224 -0.31480 -0.29428 19 O(17) 0.02509 -15.21004 -5.42732 -5.07352 20 O(17) 0.01333 -8.08233 -2.88398 -2.69598 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002017 0.006835 -0.004817 2 Atom -0.003214 0.006785 -0.003570 3 Atom -0.002800 0.004130 -0.001331 4 Atom 0.000199 0.000873 -0.001072 5 Atom 0.087122 -0.048112 -0.039011 6 Atom 0.001777 -0.008118 0.006340 7 Atom -0.281373 -0.262483 0.543856 8 Atom 0.044226 -0.090385 0.046159 9 Atom 0.005528 -0.004237 -0.001291 10 Atom -0.002298 0.007936 -0.005639 11 Atom 0.001196 -0.001165 -0.000031 12 Atom 0.014226 -0.006447 -0.007779 13 Atom 0.006923 -0.003126 -0.003797 14 Atom 0.003669 -0.001446 -0.002223 15 Atom 0.005078 -0.004481 -0.000597 16 Atom 0.031554 0.072770 -0.104324 17 Atom 1.441415 -0.792742 -0.648673 18 Atom 0.001158 0.002878 -0.004035 19 Atom -0.387376 -0.441577 0.828953 20 Atom -0.078210 0.017632 0.060578 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008480 0.000518 0.002151 2 Atom -0.003103 0.000681 0.001516 3 Atom -0.001456 -0.000420 0.004398 4 Atom -0.003016 -0.001849 0.002266 5 Atom -0.004417 0.002941 0.000438 6 Atom -0.001665 -0.006258 -0.002920 7 Atom 0.014558 0.067422 0.142995 8 Atom 0.003297 0.114722 0.001058 9 Atom 0.009972 0.009378 0.006516 10 Atom 0.008017 0.000176 -0.000071 11 Atom 0.005290 0.004579 0.003236 12 Atom -0.001950 -0.005388 0.001006 13 Atom -0.000833 -0.000572 -0.000405 14 Atom 0.002393 -0.000656 -0.000213 15 Atom 0.001592 -0.004792 -0.000722 16 Atom -0.114642 0.015205 0.028477 17 Atom -0.432973 0.671887 -0.126476 18 Atom 0.004303 0.005578 -0.005765 19 Atom 0.009003 -0.221069 0.052444 20 Atom -0.055023 -0.012342 0.133518 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -1.068 -0.381 -0.356 0.7407 0.4912 -0.4583 1 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.4377 0.1646 0.8839 Bcc 0.0121 1.627 0.580 0.543 -0.5096 0.8554 0.0930 Baa -0.0050 -2.661 -0.950 -0.888 0.7209 0.2721 -0.6374 2 H(1) Bbb -0.0028 -1.507 -0.538 -0.503 0.6413 0.0868 0.7624 Bcc 0.0078 4.168 1.487 1.390 -0.2627 0.9583 0.1120 Baa -0.0039 -2.084 -0.744 -0.695 -0.3543 -0.4975 0.7918 3 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 0.9227 -0.0482 0.3825 Bcc 0.0068 3.630 1.295 1.211 -0.1521 0.8661 0.4761 Baa -0.0026 -1.393 -0.497 -0.465 0.3515 0.7050 -0.6160 4 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 0.7231 0.2134 0.6569 Bcc 0.0050 2.658 0.948 0.887 -0.5946 0.6763 0.4348 Baa -0.0483 -6.480 -2.312 -2.161 0.0338 0.9978 -0.0578 5 C(13) Bbb -0.0390 -5.240 -1.870 -1.748 -0.0212 0.0586 0.9981 Bcc 0.0873 11.719 4.182 3.909 0.9992 -0.0325 0.0231 Baa -0.0095 -5.095 -1.818 -1.699 0.2904 0.9143 0.2824 6 H(1) Bbb -0.0013 -0.685 -0.244 -0.229 0.7781 -0.3974 0.4864 Bcc 0.0108 5.780 2.062 1.928 -0.5570 -0.0785 0.8268 Baa -0.2899 -38.903 -13.882 -12.977 -0.6947 0.7162 -0.0667 7 C(13) Bbb -0.2841 -38.124 -13.604 -12.717 0.7148 0.6771 -0.1751 Bcc 0.5740 77.027 27.485 25.694 0.0803 0.1693 0.9823 Baa -0.0905 -48.310 -17.238 -16.114 -0.0624 0.9971 0.0446 8 H(1) Bbb -0.0694 -37.035 -13.215 -12.354 0.7073 0.0757 -0.7028 Bcc 0.1600 85.345 30.453 28.468 0.7041 0.0123 0.7100 Baa -0.0106 -1.416 -0.505 -0.472 -0.4501 0.8782 -0.1622 9 C(13) Bbb -0.0078 -1.049 -0.374 -0.350 -0.5164 -0.1078 0.8495 Bcc 0.0184 2.465 0.880 0.822 0.7285 0.4661 0.5020 Baa -0.0067 -3.588 -1.280 -1.197 0.8641 -0.4734 -0.1708 10 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 0.1492 -0.0832 0.9853 Bcc 0.0123 6.579 2.347 2.194 0.4806 0.8769 0.0012 Baa -0.0055 -2.908 -1.038 -0.970 -0.6713 0.7294 0.1316 11 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 -0.3180 -0.4438 0.8378 Bcc 0.0089 4.766 1.701 1.590 0.6695 0.5205 0.5299 Baa -0.0091 -1.227 -0.438 -0.409 0.2030 -0.2098 0.9564 12 C(13) Bbb -0.0065 -0.877 -0.313 -0.293 0.1391 0.9730 0.1839 Bcc 0.0157 2.104 0.751 0.702 0.9692 -0.0957 -0.2267 Baa -0.0041 -2.165 -0.772 -0.722 0.0808 0.4571 0.8858 13 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 0.0479 0.8859 -0.4615 Bcc 0.0070 3.745 1.336 1.249 0.9956 -0.0797 -0.0496 Baa -0.0024 -1.284 -0.458 -0.428 -0.3761 0.8606 -0.3433 14 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 -0.0399 0.3551 0.9340 Bcc 0.0047 2.498 0.892 0.833 0.9257 0.3650 -0.0992 Baa -0.0047 -2.530 -0.903 -0.844 -0.1741 0.9843 -0.0297 15 H(1) Bbb -0.0033 -1.766 -0.630 -0.589 0.4770 0.1107 0.8719 Bcc 0.0081 4.296 1.533 1.433 0.8615 0.1376 -0.4888 Baa -0.1207 8.735 3.117 2.914 -0.3357 -0.3288 0.8827 16 O(17) Bbb -0.0485 3.507 1.251 1.170 0.6944 0.5468 0.4678 Bcc 0.1692 -12.242 -4.368 -4.084 -0.6365 0.7700 0.0448 Baa -0.8737 63.223 22.560 21.089 0.1762 0.9840 0.0269 17 O(17) Bbb -0.8460 61.217 21.844 20.420 -0.2777 0.0235 0.9604 Bcc 1.7197 -124.440 -44.403 -41.509 0.9444 -0.1767 0.2773 Baa -0.0112 -5.998 -2.140 -2.001 -0.4918 0.4534 0.7434 18 H(1) Bbb 0.0046 2.455 0.876 0.819 0.7537 -0.2058 0.6241 Bcc 0.0066 3.542 1.264 1.182 0.4359 0.8672 -0.2406 Baa -0.4548 32.909 11.743 10.977 -0.5194 0.8455 -0.1240 19 O(17) Bbb -0.4150 30.029 10.715 10.017 0.8369 0.5327 0.1263 Bcc 0.8698 -62.938 -22.458 -20.994 -0.1728 0.0382 0.9842 Baa -0.1249 9.037 3.225 3.015 0.6442 0.6404 -0.4181 20 O(17) Bbb -0.0574 4.151 1.481 1.385 0.7450 -0.4016 0.5326 Bcc 0.1823 -13.189 -4.706 -4.399 -0.1732 0.6546 0.7358 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228378 0.000973899 -0.000237725 2 1 0.000112611 0.002021816 -0.002825720 3 1 0.001779396 0.002305303 0.002618578 4 1 -0.003827399 0.001097776 0.001008698 5 6 0.004049983 0.003055375 0.007581028 6 1 -0.001755160 -0.001285548 0.003022271 7 6 -0.002735812 0.006874630 -0.009123732 8 1 0.010850219 -0.000728621 0.005066989 9 6 0.000452290 0.000058327 0.000871330 10 1 -0.000817845 0.003333733 -0.001064762 11 1 0.001698481 0.001017396 0.003924438 12 6 0.000988065 -0.000141452 -0.000157508 13 1 0.001705171 -0.003392536 0.001112403 14 1 0.003363595 0.002650610 0.000147672 15 1 -0.000298185 -0.000522793 -0.003969249 16 8 -0.011924815 -0.007172047 0.007619736 17 8 -0.005123672 0.002354116 -0.019932902 18 1 -0.008409706 0.003343846 -0.004920709 19 8 0.012945744 0.000796829 0.004918965 20 8 -0.002824583 -0.016640659 0.004340200 ------------------------------------------------------------------- Cartesian Forces: Max 0.019932902 RMS 0.005464720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017329833 RMS 0.003806962 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07269 0.00151 0.00229 0.00296 0.00336 Eigenvalues --- 0.00620 0.01448 0.02390 0.02983 0.03367 Eigenvalues --- 0.03413 0.03776 0.04368 0.04463 0.04513 Eigenvalues --- 0.04554 0.05458 0.06114 0.06689 0.07016 Eigenvalues --- 0.07186 0.09428 0.10652 0.12108 0.12160 Eigenvalues --- 0.12249 0.13992 0.14236 0.14955 0.15305 Eigenvalues --- 0.16154 0.17713 0.19997 0.20348 0.21932 Eigenvalues --- 0.23482 0.24103 0.26279 0.27341 0.29772 Eigenvalues --- 0.30133 0.31684 0.32189 0.32882 0.32929 Eigenvalues --- 0.33141 0.33187 0.33426 0.33659 0.33893 Eigenvalues --- 0.33988 0.35503 0.40803 0.60032 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74698 0.58576 0.11992 -0.11193 0.10469 A19 R6 D25 A33 D26 1 0.09279 -0.06849 -0.06016 0.05924 -0.05637 RFO step: Lambda0=8.534762622D-04 Lambda=-4.63138810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02694398 RMS(Int)= 0.00019012 Iteration 2 RMS(Cart)= 0.00017765 RMS(Int)= 0.00006132 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06628 -0.00337 0.00000 -0.00974 -0.00974 2.05654 R2 2.07039 -0.00385 0.00000 -0.01181 -0.01181 2.05858 R3 2.06868 -0.00409 0.00000 -0.01178 -0.01178 2.05690 R4 2.87538 -0.00666 0.00000 -0.01704 -0.01704 2.85834 R5 2.07360 -0.00358 0.00000 -0.00994 -0.00994 2.06366 R6 2.94104 -0.00842 0.00000 -0.00832 -0.00816 2.93288 R7 2.73997 -0.01010 0.00000 -0.04008 -0.04011 2.69986 R8 2.53831 -0.00131 0.00000 -0.08345 -0.08341 2.45490 R9 2.86570 -0.00750 0.00000 -0.01898 -0.01898 2.84672 R10 2.59945 -0.01319 0.00000 -0.02462 -0.02462 2.57483 R11 2.42142 -0.01219 0.00000 0.05462 0.05453 2.47595 R12 2.06898 -0.00358 0.00000 -0.01145 -0.01145 2.05753 R13 2.08097 -0.00431 0.00000 -0.01261 -0.01261 2.06837 R14 2.90303 -0.00651 0.00000 -0.02093 -0.02093 2.88210 R15 2.06664 -0.00392 0.00000 -0.01122 -0.01122 2.05541 R16 2.07005 -0.00427 0.00000 -0.01239 -0.01239 2.05766 R17 2.07147 -0.00398 0.00000 -0.01124 -0.01124 2.06023 R18 2.72218 -0.01445 0.00000 -0.07768 -0.07778 2.64440 R19 1.87220 -0.01020 0.00000 -0.02773 -0.02773 1.84447 R20 2.74152 -0.01733 0.00000 -0.06456 -0.06456 2.67696 A1 1.90540 0.00065 0.00000 0.00050 0.00048 1.90587 A2 1.89007 0.00067 0.00000 0.00373 0.00373 1.89380 A3 1.94342 -0.00098 0.00000 -0.00570 -0.00571 1.93771 A4 1.88808 0.00061 0.00000 0.00341 0.00341 1.89150 A5 1.93689 -0.00072 0.00000 -0.00366 -0.00367 1.93322 A6 1.89856 -0.00016 0.00000 0.00217 0.00217 1.90073 A7 1.94122 0.00099 0.00000 0.00079 0.00070 1.94191 A8 2.01368 -0.00173 0.00000 -0.01424 -0.01427 1.99941 A9 1.95373 0.00009 0.00000 0.00655 0.00640 1.96013 A10 1.93281 -0.00013 0.00000 -0.00246 -0.00257 1.93024 A11 1.82562 0.00014 0.00000 0.01259 0.01257 1.83819 A12 1.78200 0.00077 0.00000 -0.00052 -0.00035 1.78165 A13 1.53356 -0.00164 0.00000 0.00551 0.00557 1.53912 A14 2.11686 -0.00003 0.00000 -0.01218 -0.01230 2.10455 A15 2.00264 0.00037 0.00000 0.00417 0.00412 2.00676 A16 1.97411 0.00080 0.00000 -0.01153 -0.01159 1.96252 A17 1.92057 -0.00016 0.00000 0.01288 0.01280 1.93337 A18 1.88769 0.00036 0.00000 0.00303 0.00313 1.89082 A19 2.34461 -0.00227 0.00000 -0.02094 -0.02085 2.32375 A20 1.87413 0.00052 0.00000 0.00383 0.00383 1.87795 A21 1.90259 -0.00010 0.00000 -0.00236 -0.00235 1.90024 A22 1.98906 -0.00177 0.00000 -0.01006 -0.01006 1.97900 A23 1.86179 -0.00012 0.00000 0.00240 0.00239 1.86418 A24 1.91511 0.00048 0.00000 0.00016 0.00015 1.91526 A25 1.91652 0.00106 0.00000 0.00670 0.00668 1.92320 A26 1.94685 -0.00054 0.00000 -0.00179 -0.00180 1.94506 A27 1.91906 -0.00021 0.00000 0.00315 0.00316 1.92222 A28 1.93660 -0.00060 0.00000 -0.00482 -0.00482 1.93178 A29 1.88890 0.00045 0.00000 0.00134 0.00135 1.89024 A30 1.88531 0.00049 0.00000 0.00045 0.00044 1.88574 A31 1.88528 0.00047 0.00000 0.00186 0.00187 1.88715 A32 1.82528 0.00050 0.00000 0.00453 0.00436 1.82964 A33 1.60687 0.00306 0.00000 0.00586 0.00565 1.61252 A34 2.01081 -0.00702 0.00000 -0.00648 -0.00648 2.00433 A35 1.82437 -0.00255 0.00000 0.01161 0.01161 1.83599 D1 3.09168 0.00070 0.00000 0.01302 0.01302 3.10470 D2 -0.97133 -0.00006 0.00000 -0.00178 -0.00182 -0.97316 D3 1.05640 -0.00018 0.00000 -0.00742 -0.00739 1.04901 D4 -1.06510 0.00034 0.00000 0.00716 0.00717 -1.05793 D5 1.15508 -0.00042 0.00000 -0.00764 -0.00767 1.14740 D6 -3.10038 -0.00053 0.00000 -0.01328 -0.01324 -3.11362 D7 1.01009 0.00056 0.00000 0.01051 0.01051 1.02061 D8 -3.05292 -0.00020 0.00000 -0.00429 -0.00433 -3.05725 D9 -1.02519 -0.00031 0.00000 -0.00993 -0.00990 -1.03508 D10 1.57005 0.00036 0.00000 -0.00089 -0.00088 1.56917 D11 -0.45293 0.00049 0.00000 0.01238 0.01238 -0.44055 D12 -2.77362 -0.00055 0.00000 0.01662 0.01665 -2.75697 D13 -2.48873 0.00017 0.00000 -0.01394 -0.01393 -2.50266 D14 1.77147 0.00030 0.00000 -0.00067 -0.00066 1.77081 D15 -0.54921 -0.00074 0.00000 0.00357 0.00361 -0.54561 D16 -0.55303 0.00065 0.00000 -0.00085 -0.00082 -0.55384 D17 -2.57601 0.00078 0.00000 0.01242 0.01245 -2.56356 D18 1.38649 -0.00025 0.00000 0.01666 0.01672 1.40321 D19 -1.37239 0.00145 0.00000 0.02250 0.02262 -1.34978 D20 2.80688 0.00012 0.00000 0.01019 0.01025 2.81713 D21 0.79143 -0.00009 0.00000 0.00853 0.00863 0.80006 D22 0.21432 0.00006 0.00000 -0.00648 -0.00636 0.20795 D23 2.36642 -0.00058 0.00000 -0.02007 -0.02002 2.34640 D24 -1.80345 0.00031 0.00000 -0.01480 -0.01483 -1.81828 D25 0.82449 -0.00077 0.00000 0.00709 0.00718 0.83167 D26 -1.18615 -0.00086 0.00000 0.00345 0.00354 -1.18261 D27 2.94940 -0.00093 0.00000 0.00357 0.00364 2.95304 D28 -0.95986 0.00080 0.00000 0.01508 0.01497 -0.94489 D29 -2.97051 0.00071 0.00000 0.01144 0.01134 -2.95917 D30 1.16504 0.00065 0.00000 0.01156 0.01144 1.17648 D31 -3.09167 0.00022 0.00000 0.00413 0.00415 -3.08752 D32 1.18087 0.00014 0.00000 0.00049 0.00052 1.18139 D33 -0.96677 0.00007 0.00000 0.00060 0.00062 -0.96615 D34 -0.72483 0.00145 0.00000 -0.01661 -0.01671 -0.74154 D35 0.97076 -0.00041 0.00000 -0.00176 -0.00169 0.96907 D36 3.13508 0.00072 0.00000 -0.00581 -0.00578 3.12930 D37 0.23973 -0.00034 0.00000 0.00943 0.00943 0.24916 D38 1.09005 -0.00020 0.00000 0.00002 0.00001 1.09006 D39 -3.09748 -0.00012 0.00000 0.00265 0.00264 -3.09484 D40 -1.01291 -0.00005 0.00000 0.00395 0.00393 -1.00898 D41 -3.09104 -0.00037 0.00000 -0.00175 -0.00174 -3.09278 D42 -0.99538 -0.00030 0.00000 0.00088 0.00088 -0.99450 D43 1.08919 -0.00023 0.00000 0.00219 0.00218 1.09137 D44 -1.04998 0.00038 0.00000 0.00518 0.00519 -1.04479 D45 1.04568 0.00046 0.00000 0.00781 0.00782 1.05350 D46 3.13025 0.00053 0.00000 0.00911 0.00912 3.13936 D47 -0.59952 -0.00016 0.00000 -0.01058 -0.01049 -0.61001 D48 -0.12297 0.00084 0.00000 0.01745 0.01745 -0.10552 Item Value Threshold Converged? Maximum Force 0.017330 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.068439 0.001800 NO RMS Displacement 0.026963 0.001200 NO Predicted change in Energy=-1.931445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228045 -1.922902 -0.604300 2 1 0 1.041255 -2.346440 0.380617 3 1 0 0.575283 -2.404845 -1.331160 4 1 0 2.260459 -2.130547 -0.879550 5 6 0 1.013499 -0.425630 -0.600677 6 1 0 1.235836 0.008677 -1.577662 7 6 0 -0.388495 0.023912 -0.109685 8 1 0 0.094184 0.070946 1.095473 9 6 0 -1.572095 -0.901478 -0.219462 10 1 0 -1.267439 -1.872844 0.166693 11 1 0 -1.813890 -1.043134 -1.277511 12 6 0 -2.799318 -0.407410 0.539402 13 1 0 -3.157285 0.540021 0.142822 14 1 0 -3.605039 -1.135949 0.464042 15 1 0 -2.567868 -0.265683 1.595309 16 8 0 1.880447 0.244210 0.316335 17 8 0 1.312295 0.019931 1.575342 18 1 0 0.995085 1.817624 -0.025607 19 8 0 -0.773433 1.263270 -0.524815 20 8 0 0.238572 2.252577 -0.462851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088272 0.000000 3 H 1.089354 1.775027 0.000000 4 H 1.088466 1.766661 1.766072 0.000000 5 C 1.512570 2.157132 2.154746 2.130592 0.000000 6 H 2.162982 3.069087 2.514395 2.472548 1.092042 7 C 2.578358 2.811254 2.884394 3.500192 1.552014 8 H 2.854872 2.692901 3.499934 3.666065 1.992147 9 C 3.005360 3.045916 2.847317 4.078578 2.656511 10 H 2.612351 2.366459 2.433560 3.688781 2.808196 11 H 3.237372 3.549627 2.750506 4.235701 2.972129 12 C 4.452462 4.305235 4.344730 5.530278 3.979659 13 H 5.084811 5.100583 4.977642 6.126103 4.345194 14 H 5.011920 4.802114 4.723128 6.099060 4.792606 15 H 4.689734 4.339446 4.797877 5.737193 4.204060 16 O 2.443271 2.723939 3.381595 2.685893 1.428704 17 O 2.921051 2.664684 3.856226 3.398539 2.241175 18 H 3.792188 4.184086 4.439588 4.233018 2.315865 19 O 3.763499 4.140400 3.990526 4.565998 2.459932 20 O 4.293447 4.744122 4.749622 4.844940 2.791469 6 7 8 9 10 6 H 0.000000 7 C 2.189438 0.000000 8 H 2.907386 1.299076 0.000000 9 C 3.249240 1.506422 2.334770 0.000000 10 H 3.584589 2.108699 2.548523 1.088798 0.000000 11 H 3.239942 2.129356 3.242372 1.094532 1.752927 12 C 4.575757 2.533657 2.985028 1.525141 2.152454 13 H 4.747831 2.827778 3.420472 2.173016 3.064964 14 H 5.377061 3.467073 3.942024 2.157549 2.468968 15 H 4.960965 2.782182 2.729409 2.165454 2.512971 16 O 2.014504 2.319078 1.956480 3.676918 3.796512 17 O 3.153951 2.394164 1.310218 3.519947 3.495987 18 H 2.395646 2.266884 2.262593 3.744531 4.333076 19 O 2.592229 1.362541 2.190829 2.327496 3.249221 20 O 2.696743 2.341983 2.684909 3.644971 4.436608 11 12 13 14 15 11 H 0.000000 12 C 2.162496 0.000000 13 H 2.515638 1.087677 0.000000 14 H 2.499967 1.088869 1.764239 0.000000 15 H 3.070180 1.090226 1.762466 1.764327 0.000000 16 O 4.224421 4.730176 5.049392 5.658376 4.656530 17 O 4.363705 4.261590 4.722262 5.172158 3.890712 18 H 4.200184 4.434806 4.347737 5.488578 4.434205 19 O 2.639811 2.833362 2.579065 3.840843 3.170586 20 O 3.967112 4.160386 3.851173 5.207166 4.295784 16 17 18 19 20 16 O 0.000000 17 O 1.399356 0.000000 18 H 1.837504 2.428037 0.000000 19 O 2.964642 3.210424 1.919420 0.000000 20 O 2.708583 3.208087 0.976053 1.416588 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244877 -1.905993 -0.611122 2 1 0 1.065872 -2.332280 0.374054 3 1 0 0.594032 -2.393457 -1.336018 4 1 0 2.278191 -2.103449 -0.890466 5 6 0 1.015995 -0.410853 -0.605155 6 1 0 1.230471 0.026535 -1.582522 7 6 0 -0.388386 0.024728 -0.108433 8 1 0 0.098360 0.075197 1.094949 9 6 0 -1.563460 -0.911868 -0.214710 10 1 0 -1.248049 -1.880647 0.169299 11 1 0 -1.807873 -1.054788 -1.271988 12 6 0 -2.792497 -0.430350 0.549271 13 1 0 -3.161027 0.513995 0.155013 14 1 0 -3.591471 -1.166512 0.476192 15 1 0 -2.558438 -0.287456 1.604444 16 8 0 1.879929 0.266366 0.309279 17 8 0 1.318704 0.035397 1.570182 18 1 0 0.978233 1.831549 -0.027716 19 8 0 -0.786757 1.260747 -0.520840 20 8 0 0.215939 2.259656 -0.461665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9174549 1.3773724 1.0405617 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.5486710659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.5363935011 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001835 -0.002673 -0.005152 Ang= -0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810270688 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067420 -0.000099374 -0.000024323 2 1 -0.000002350 -0.000016222 -0.000027277 3 1 -0.000017494 0.000022771 0.000037439 4 1 0.000026016 -0.000025379 -0.000022613 5 6 -0.000441007 -0.000282068 -0.000970027 6 1 -0.000012979 -0.000043364 -0.000018902 7 6 -0.000157617 -0.000450992 0.000067942 8 1 -0.000027916 0.000256707 0.000170330 9 6 -0.000009122 -0.000214256 -0.000115268 10 1 -0.000045177 0.000006505 0.000050983 11 1 -0.000004466 0.000000689 -0.000037243 12 6 -0.000071678 0.000021016 0.000004817 13 1 -0.000004581 0.000006522 -0.000008286 14 1 -0.000014534 -0.000028350 0.000023840 15 1 0.000017195 0.000038747 0.000010817 16 8 0.000514605 0.000429907 -0.000253474 17 8 0.000394402 -0.000323994 0.001578654 18 1 0.000301629 0.000040068 0.000111064 19 8 -0.001441122 -0.000640987 -0.000721196 20 8 0.000928777 0.001302054 0.000142723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578654 RMS 0.000420283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828117 RMS 0.000280660 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07564 0.00142 0.00229 0.00296 0.00323 Eigenvalues --- 0.00597 0.01448 0.02384 0.02975 0.03371 Eigenvalues --- 0.03409 0.03776 0.04368 0.04461 0.04512 Eigenvalues --- 0.04554 0.05456 0.06111 0.06691 0.07033 Eigenvalues --- 0.07189 0.09436 0.10650 0.12104 0.12160 Eigenvalues --- 0.12246 0.13993 0.14236 0.14955 0.15305 Eigenvalues --- 0.16154 0.17820 0.20158 0.20593 0.21925 Eigenvalues --- 0.23780 0.24193 0.26388 0.27372 0.29761 Eigenvalues --- 0.30270 0.31797 0.32516 0.32883 0.33043 Eigenvalues --- 0.33160 0.33211 0.33471 0.33680 0.33896 Eigenvalues --- 0.33997 0.35499 0.40796 0.60407 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74817 0.57982 0.11973 -0.11358 0.11129 A19 R6 A33 D25 D27 1 0.09144 -0.07132 0.06554 -0.06329 -0.05861 RFO step: Lambda0=4.589178718D-09 Lambda=-5.10249841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01416341 RMS(Int)= 0.00013721 Iteration 2 RMS(Cart)= 0.00017463 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00002 0.00000 -0.00013 -0.00013 2.05641 R2 2.05858 -0.00002 0.00000 -0.00009 -0.00009 2.05850 R3 2.05690 0.00003 0.00000 0.00002 0.00002 2.05692 R4 2.85834 0.00013 0.00000 0.00015 0.00015 2.85849 R5 2.06366 0.00000 0.00000 -0.00010 -0.00010 2.06356 R6 2.93288 0.00015 0.00000 0.00091 0.00091 2.93379 R7 2.69986 0.00086 0.00000 0.00282 0.00282 2.70268 R8 2.45490 0.00085 0.00000 0.00787 0.00787 2.46277 R9 2.84672 0.00021 0.00000 0.00054 0.00054 2.84727 R10 2.57483 0.00084 0.00000 0.00076 0.00076 2.57559 R11 2.47595 0.00068 0.00000 -0.00064 -0.00064 2.47532 R12 2.05753 0.00000 0.00000 0.00010 0.00010 2.05763 R13 2.06837 0.00004 0.00000 0.00016 0.00016 2.06852 R14 2.88210 0.00009 0.00000 0.00004 0.00004 2.88214 R15 2.05541 0.00001 0.00000 -0.00008 -0.00008 2.05533 R16 2.05766 0.00003 0.00000 0.00001 0.00001 2.05767 R17 2.06023 0.00002 0.00000 0.00000 0.00000 2.06023 R18 2.64440 0.00100 0.00000 0.00312 0.00312 2.64752 R19 1.84447 0.00027 0.00000 0.00086 0.00086 1.84533 R20 2.67696 0.00183 0.00000 0.00747 0.00747 2.68444 A1 1.90587 -0.00002 0.00000 -0.00044 -0.00044 1.90543 A2 1.89380 -0.00002 0.00000 0.00039 0.00039 1.89419 A3 1.93771 0.00003 0.00000 -0.00027 -0.00027 1.93744 A4 1.89150 0.00001 0.00000 0.00019 0.00019 1.89169 A5 1.93322 -0.00004 0.00000 -0.00049 -0.00049 1.93273 A6 1.90073 0.00003 0.00000 0.00064 0.00064 1.90137 A7 1.94191 -0.00007 0.00000 -0.00001 -0.00002 1.94190 A8 1.99941 0.00013 0.00000 0.00071 0.00071 2.00012 A9 1.96013 -0.00006 0.00000 -0.00010 -0.00009 1.96004 A10 1.93024 -0.00003 0.00000 -0.00099 -0.00098 1.92925 A11 1.83819 0.00011 0.00000 0.00014 0.00014 1.83834 A12 1.78165 -0.00008 0.00000 0.00020 0.00019 1.78184 A13 1.53912 0.00006 0.00000 -0.00021 -0.00022 1.53890 A14 2.10455 -0.00009 0.00000 -0.00277 -0.00277 2.10178 A15 2.00676 0.00004 0.00000 -0.00185 -0.00185 2.00491 A16 1.96252 0.00001 0.00000 0.00170 0.00170 1.96421 A17 1.93337 0.00005 0.00000 0.00262 0.00263 1.93600 A18 1.89082 -0.00004 0.00000 0.00110 0.00109 1.89190 A19 2.32375 0.00027 0.00000 0.00053 0.00050 2.32425 A20 1.87795 0.00003 0.00000 -0.00091 -0.00091 1.87705 A21 1.90024 0.00003 0.00000 0.00054 0.00054 1.90078 A22 1.97900 -0.00005 0.00000 0.00014 0.00014 1.97914 A23 1.86418 0.00001 0.00000 -0.00018 -0.00018 1.86400 A24 1.91526 -0.00001 0.00000 0.00009 0.00009 1.91535 A25 1.92320 0.00000 0.00000 0.00027 0.00027 1.92347 A26 1.94506 -0.00001 0.00000 0.00011 0.00011 1.94517 A27 1.92222 0.00001 0.00000 0.00002 0.00002 1.92224 A28 1.93178 -0.00001 0.00000 -0.00012 -0.00012 1.93166 A29 1.89024 0.00000 0.00000 0.00035 0.00035 1.89059 A30 1.88574 -0.00001 0.00000 -0.00054 -0.00054 1.88520 A31 1.88715 0.00000 0.00000 0.00019 0.00019 1.88733 A32 1.82964 0.00027 0.00000 -0.00002 -0.00003 1.82961 A33 1.61252 -0.00051 0.00000 -0.00239 -0.00241 1.61010 A34 2.00433 0.00042 0.00000 -0.00191 -0.00191 2.00242 A35 1.83599 0.00034 0.00000 -0.00009 -0.00009 1.83590 D1 3.10470 0.00002 0.00000 -0.00542 -0.00542 3.09928 D2 -0.97316 0.00003 0.00000 -0.00620 -0.00620 -0.97936 D3 1.04901 -0.00003 0.00000 -0.00553 -0.00553 1.04348 D4 -1.05793 0.00000 0.00000 -0.00649 -0.00649 -1.06442 D5 1.14740 0.00000 0.00000 -0.00727 -0.00727 1.14013 D6 -3.11362 -0.00005 0.00000 -0.00660 -0.00660 -3.12022 D7 1.02061 0.00000 0.00000 -0.00614 -0.00614 1.01446 D8 -3.05725 0.00000 0.00000 -0.00693 -0.00692 -3.06417 D9 -1.03508 -0.00005 0.00000 -0.00625 -0.00626 -1.04134 D10 1.56917 0.00003 0.00000 0.00513 0.00513 1.57430 D11 -0.44055 -0.00001 0.00000 0.00392 0.00393 -0.43662 D12 -2.75697 0.00011 0.00000 0.00766 0.00765 -2.74931 D13 -2.50266 0.00001 0.00000 0.00484 0.00484 -2.49781 D14 1.77081 -0.00002 0.00000 0.00364 0.00364 1.77446 D15 -0.54561 0.00010 0.00000 0.00737 0.00737 -0.53824 D16 -0.55384 0.00008 0.00000 0.00473 0.00473 -0.54911 D17 -2.56356 0.00005 0.00000 0.00353 0.00353 -2.56003 D18 1.40321 0.00017 0.00000 0.00726 0.00725 1.41046 D19 -1.34978 0.00002 0.00000 0.00146 0.00145 -1.34832 D20 2.81713 0.00007 0.00000 0.00144 0.00143 2.81856 D21 0.80006 0.00010 0.00000 0.00239 0.00238 0.80244 D22 0.20795 -0.00002 0.00000 -0.01292 -0.01293 0.19502 D23 2.34640 -0.00008 0.00000 -0.01571 -0.01571 2.33069 D24 -1.81828 -0.00010 0.00000 -0.01123 -0.01123 -1.82952 D25 0.83167 0.00008 0.00000 0.01979 0.01978 0.85145 D26 -1.18261 0.00005 0.00000 0.02020 0.02019 -1.16242 D27 2.95304 0.00006 0.00000 0.01935 0.01935 2.97239 D28 -0.94489 0.00004 0.00000 0.02040 0.02041 -0.92448 D29 -2.95917 0.00001 0.00000 0.02082 0.02082 -2.93834 D30 1.17648 0.00002 0.00000 0.01997 0.01998 1.19646 D31 -3.08752 0.00001 0.00000 0.01518 0.01518 -3.07234 D32 1.18139 -0.00003 0.00000 0.01559 0.01559 1.19698 D33 -0.96615 -0.00001 0.00000 0.01475 0.01475 -0.95140 D34 -0.74154 -0.00023 0.00000 -0.02481 -0.02480 -0.76634 D35 0.96907 -0.00012 0.00000 -0.02452 -0.02453 0.94454 D36 3.12930 -0.00010 0.00000 -0.01994 -0.01993 3.10936 D37 0.24916 0.00002 0.00000 0.01441 0.01440 0.26356 D38 1.09006 0.00001 0.00000 0.01093 0.01093 1.10099 D39 -3.09484 0.00002 0.00000 0.01146 0.01146 -3.08338 D40 -1.00898 0.00003 0.00000 0.01163 0.01163 -0.99735 D41 -3.09278 0.00000 0.00000 0.00993 0.00993 -3.08285 D42 -0.99450 0.00001 0.00000 0.01046 0.01046 -0.98404 D43 1.09137 0.00002 0.00000 0.01063 0.01063 1.10199 D44 -1.04479 0.00001 0.00000 0.00993 0.00993 -1.03486 D45 1.05350 0.00002 0.00000 0.01046 0.01046 1.06396 D46 3.13936 0.00002 0.00000 0.01063 0.01063 -3.13319 D47 -0.61001 0.00004 0.00000 -0.00692 -0.00692 -0.61693 D48 -0.10552 -0.00001 0.00000 0.03519 0.03519 -0.07033 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.061949 0.001800 NO RMS Displacement 0.014161 0.001200 NO Predicted change in Energy=-2.573196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227245 -1.922905 -0.611813 2 1 0 1.049879 -2.348779 0.373762 3 1 0 0.566611 -2.402567 -1.332980 4 1 0 2.256659 -2.130478 -0.898177 5 6 0 1.012695 -0.425580 -0.602147 6 1 0 1.230882 0.012042 -1.578531 7 6 0 -0.387742 0.023394 -0.104712 8 1 0 0.102637 0.072580 1.101747 9 6 0 -1.569070 -0.905813 -0.210591 10 1 0 -1.265268 -1.870343 0.193117 11 1 0 -1.801695 -1.064665 -1.268341 12 6 0 -2.803537 -0.402869 0.530532 13 1 0 -3.166388 0.532263 0.110040 14 1 0 -3.603488 -1.139039 0.469072 15 1 0 -2.577999 -0.233919 1.583711 16 8 0 1.884378 0.241699 0.314573 17 8 0 1.321798 0.011103 1.576775 18 1 0 0.995388 1.817825 -0.019851 19 8 0 -0.775174 1.261186 -0.523508 20 8 0 0.232290 2.259169 -0.439924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088203 0.000000 3 H 1.089309 1.774657 0.000000 4 H 1.088477 1.766862 1.766167 0.000000 5 C 1.512649 2.156960 2.154434 2.131139 0.000000 6 H 2.163002 3.068825 2.516324 2.470929 1.091991 7 C 2.579422 2.814764 2.881792 3.501658 1.552496 8 H 2.860594 2.700039 3.502788 3.673278 1.994900 9 C 3.002471 3.046722 2.839219 4.075387 2.655080 10 H 2.619789 2.370957 2.442952 3.696290 2.812277 11 H 3.215911 3.532269 2.720852 4.212270 2.961931 12 C 4.456755 4.319717 4.339282 5.534566 3.980842 13 H 5.084578 5.113400 4.962945 6.125041 4.346195 14 H 5.011860 4.808989 4.715255 6.098659 4.792252 15 H 4.706685 4.370138 4.806110 5.755920 4.208063 16 O 2.444489 2.722218 3.382763 2.690089 1.430199 17 O 2.922200 2.662748 3.855229 3.403781 2.243645 18 H 3.794370 4.185509 4.440706 4.236904 2.317808 19 O 3.762435 4.143399 3.984811 4.564621 2.459235 20 O 4.302235 4.750128 4.758267 4.855621 2.800576 6 7 8 9 10 6 H 0.000000 7 C 2.189113 0.000000 8 H 2.908693 1.303240 0.000000 9 C 3.248607 1.506709 2.339677 0.000000 10 H 3.593448 2.108315 2.543958 1.088850 0.000000 11 H 3.232961 2.130063 3.246094 1.094615 1.752921 12 C 4.571305 2.534028 2.999697 1.525164 2.152579 13 H 4.738975 2.833009 3.446928 2.173084 3.064910 14 H 5.374830 3.467204 3.950147 2.157590 2.465407 15 H 4.956596 2.777446 2.740810 2.165387 2.516922 16 O 2.015848 2.320773 1.955210 3.676803 3.794172 17 O 3.156617 2.397933 1.309880 3.520303 3.485292 18 H 2.397039 2.267208 2.258510 3.745802 4.331108 19 O 2.587991 1.362945 2.196540 2.328963 3.249648 20 O 2.709833 2.344247 2.678568 3.648917 4.438049 11 12 13 14 15 11 H 0.000000 12 C 2.162777 0.000000 13 H 2.512469 1.087634 0.000000 14 H 2.504115 1.088874 1.764430 0.000000 15 H 3.070340 1.090228 1.762084 1.764452 0.000000 16 O 4.218926 4.736945 5.063250 5.661005 4.663660 17 O 4.359837 4.276025 4.750446 5.177671 3.907493 18 H 4.206085 4.434663 4.357743 5.489240 4.421556 19 O 2.649170 2.827425 2.578879 3.840007 3.150537 20 O 3.983873 4.152646 3.851711 5.204544 4.267119 16 17 18 19 20 16 O 0.000000 17 O 1.401008 0.000000 18 H 1.840194 2.433106 0.000000 19 O 2.968998 3.220433 1.923124 0.000000 20 O 2.714561 3.210592 0.976506 1.420542 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251286 -1.903815 -0.609854 2 1 0 1.085005 -2.326597 0.378980 3 1 0 0.593748 -2.396733 -1.324885 4 1 0 2.282024 -2.098535 -0.900448 5 6 0 1.015770 -0.409615 -0.607357 6 1 0 1.222748 0.025538 -1.587279 7 6 0 -0.388255 0.022461 -0.105093 8 1 0 0.107598 0.085288 1.098492 9 6 0 -1.556939 -0.923799 -0.199640 10 1 0 -1.237536 -1.881694 0.207809 11 1 0 -1.792760 -1.091830 -1.255261 12 6 0 -2.794514 -0.434065 0.545138 13 1 0 -3.172633 0.493513 0.121379 14 1 0 -3.584348 -1.181713 0.491945 15 1 0 -2.565945 -0.256062 1.596171 16 8 0 1.882705 0.274956 0.301078 17 8 0 1.329937 0.043579 1.567466 18 1 0 0.969943 1.836559 -0.037412 19 8 0 -0.795196 1.252329 -0.528704 20 8 0 0.198563 2.264794 -0.455922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9171086 1.3754786 1.0380059 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.1814230219 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.1691376719 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001551 -0.000992 -0.002191 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810291694 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001448 -0.000001052 -0.000000211 2 1 0.000003325 -0.000009411 0.000006740 3 1 0.000005401 -0.000012551 -0.000014843 4 1 0.000013560 -0.000000529 -0.000002013 5 6 -0.000026903 0.000062805 0.000082763 6 1 0.000028325 0.000031778 0.000001136 7 6 0.000068257 -0.000055156 0.000072242 8 1 -0.000038048 -0.000041408 -0.000091478 9 6 -0.000009765 0.000037951 -0.000020286 10 1 0.000020660 -0.000020767 -0.000008862 11 1 -0.000026755 -0.000003119 -0.000000622 12 6 -0.000001663 0.000000292 0.000024483 13 1 -0.000007338 0.000013822 -0.000004555 14 1 -0.000012573 -0.000009875 -0.000005864 15 1 -0.000003996 -0.000006685 0.000016838 16 8 -0.000068550 -0.000093305 0.000109233 17 8 0.000031095 0.000131049 -0.000178302 18 1 -0.000038209 -0.000048255 -0.000051670 19 8 0.000287485 0.000274384 0.000068015 20 8 -0.000225756 -0.000249969 -0.000002745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287485 RMS 0.000081791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399296 RMS 0.000052855 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07568 0.00141 0.00225 0.00283 0.00299 Eigenvalues --- 0.00625 0.01451 0.02393 0.02991 0.03371 Eigenvalues --- 0.03416 0.03776 0.04368 0.04463 0.04513 Eigenvalues --- 0.04554 0.05460 0.06113 0.06692 0.07032 Eigenvalues --- 0.07189 0.09436 0.10652 0.12103 0.12160 Eigenvalues --- 0.12246 0.13994 0.14236 0.14955 0.15307 Eigenvalues --- 0.16154 0.17820 0.20156 0.20583 0.21917 Eigenvalues --- 0.23776 0.24192 0.26377 0.27371 0.29767 Eigenvalues --- 0.30267 0.31798 0.32506 0.32883 0.33038 Eigenvalues --- 0.33159 0.33209 0.33468 0.33679 0.33898 Eigenvalues --- 0.33997 0.35512 0.40799 0.60381 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74759 0.58052 0.12010 -0.11349 0.11251 A19 R6 D25 A33 D26 1 0.09127 -0.07132 -0.06495 0.06490 -0.06035 RFO step: Lambda0=2.723060379D-08 Lambda=-2.51913897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383900 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00001 0.00000 0.00005 0.00005 2.05646 R2 2.05850 0.00001 0.00000 0.00003 0.00003 2.05853 R3 2.05692 0.00001 0.00000 0.00004 0.00004 2.05696 R4 2.85849 0.00003 0.00000 0.00004 0.00004 2.85853 R5 2.06356 0.00002 0.00000 0.00008 0.00008 2.06364 R6 2.93379 -0.00002 0.00000 -0.00018 -0.00018 2.93361 R7 2.70268 -0.00006 0.00000 0.00005 0.00005 2.70273 R8 2.46277 -0.00012 0.00000 -0.00069 -0.00069 2.46207 R9 2.84727 0.00002 0.00000 -0.00003 -0.00003 2.84723 R10 2.57559 -0.00003 0.00000 0.00015 0.00015 2.57574 R11 2.47532 -0.00003 0.00000 -0.00034 -0.00034 2.47497 R12 2.05763 0.00002 0.00000 0.00003 0.00003 2.05766 R13 2.06852 0.00001 0.00000 -0.00002 -0.00002 2.06851 R14 2.88214 0.00003 0.00000 0.00018 0.00018 2.88232 R15 2.05533 0.00002 0.00000 0.00007 0.00007 2.05540 R16 2.05767 0.00002 0.00000 0.00005 0.00005 2.05772 R17 2.06023 0.00001 0.00000 0.00003 0.00003 2.06026 R18 2.64752 -0.00017 0.00000 -0.00041 -0.00041 2.64711 R19 1.84533 -0.00003 0.00000 0.00010 0.00010 1.84542 R20 2.68444 -0.00040 0.00000 -0.00139 -0.00139 2.68305 A1 1.90543 -0.00001 0.00000 0.00005 0.00005 1.90549 A2 1.89419 0.00000 0.00000 -0.00008 -0.00008 1.89411 A3 1.93744 0.00001 0.00000 0.00011 0.00011 1.93755 A4 1.89169 -0.00001 0.00000 -0.00006 -0.00006 1.89163 A5 1.93273 0.00001 0.00000 0.00011 0.00011 1.93284 A6 1.90137 -0.00001 0.00000 -0.00014 -0.00014 1.90123 A7 1.94190 -0.00001 0.00000 -0.00001 -0.00001 1.94189 A8 2.00012 0.00002 0.00000 0.00026 0.00026 2.00038 A9 1.96004 -0.00001 0.00000 -0.00011 -0.00011 1.95993 A10 1.92925 0.00001 0.00000 0.00025 0.00025 1.92950 A11 1.83834 -0.00001 0.00000 -0.00042 -0.00042 1.83792 A12 1.78184 -0.00001 0.00000 -0.00003 -0.00003 1.78181 A13 1.53890 -0.00001 0.00000 -0.00011 -0.00011 1.53879 A14 2.10178 0.00004 0.00000 0.00073 0.00073 2.10251 A15 2.00491 -0.00004 0.00000 -0.00016 -0.00016 2.00475 A16 1.96421 0.00002 0.00000 0.00061 0.00061 1.96483 A17 1.93600 -0.00003 0.00000 -0.00089 -0.00089 1.93511 A18 1.89190 0.00002 0.00000 -0.00026 -0.00026 1.89164 A19 2.32425 0.00001 0.00000 0.00042 0.00041 2.32467 A20 1.87705 -0.00001 0.00000 0.00020 0.00020 1.87725 A21 1.90078 0.00001 0.00000 0.00014 0.00014 1.90092 A22 1.97914 0.00002 0.00000 -0.00021 -0.00021 1.97893 A23 1.86400 0.00000 0.00000 0.00006 0.00006 1.86406 A24 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A25 1.92347 -0.00001 0.00000 -0.00016 -0.00016 1.92331 A26 1.94517 0.00000 0.00000 -0.00012 -0.00012 1.94505 A27 1.92224 -0.00001 0.00000 0.00000 0.00000 1.92224 A28 1.93166 0.00001 0.00000 0.00007 0.00007 1.93172 A29 1.89059 0.00000 0.00000 -0.00005 -0.00005 1.89054 A30 1.88520 0.00000 0.00000 0.00013 0.00013 1.88533 A31 1.88733 0.00000 0.00000 -0.00002 -0.00002 1.88732 A32 1.82961 0.00001 0.00000 0.00046 0.00046 1.83007 A33 1.61010 0.00002 0.00000 0.00033 0.00033 1.61043 A34 2.00242 -0.00015 0.00000 0.00039 0.00039 2.00281 A35 1.83590 -0.00011 0.00000 0.00002 0.00002 1.83592 D1 3.09928 -0.00002 0.00000 0.00097 0.00097 3.10025 D2 -0.97936 0.00000 0.00000 0.00152 0.00152 -0.97784 D3 1.04348 0.00001 0.00000 0.00157 0.00157 1.04505 D4 -1.06442 -0.00001 0.00000 0.00118 0.00118 -1.06323 D5 1.14013 0.00001 0.00000 0.00173 0.00173 1.14187 D6 -3.12022 0.00002 0.00000 0.00179 0.00179 -3.11843 D7 1.01446 -0.00001 0.00000 0.00109 0.00109 1.01555 D8 -3.06417 0.00001 0.00000 0.00164 0.00164 -3.06253 D9 -1.04134 0.00001 0.00000 0.00169 0.00169 -1.03965 D10 1.57430 0.00002 0.00000 -0.00059 -0.00059 1.57370 D11 -0.43662 0.00000 0.00000 -0.00143 -0.00143 -0.43805 D12 -2.74931 -0.00003 0.00000 -0.00166 -0.00166 -2.75097 D13 -2.49781 0.00004 0.00000 -0.00018 -0.00018 -2.49799 D14 1.77446 0.00001 0.00000 -0.00102 -0.00102 1.77344 D15 -0.53824 -0.00001 0.00000 -0.00124 -0.00124 -0.53948 D16 -0.54911 0.00002 0.00000 -0.00058 -0.00058 -0.54969 D17 -2.56003 0.00000 0.00000 -0.00141 -0.00141 -2.56144 D18 1.41046 -0.00003 0.00000 -0.00164 -0.00164 1.40882 D19 -1.34832 -0.00004 0.00000 -0.00133 -0.00133 -1.34966 D20 2.81856 -0.00002 0.00000 -0.00099 -0.00099 2.81756 D21 0.80244 -0.00002 0.00000 -0.00110 -0.00110 0.80133 D22 0.19502 0.00000 0.00000 0.00304 0.00304 0.19807 D23 2.33069 0.00005 0.00000 0.00394 0.00394 2.33463 D24 -1.82952 0.00006 0.00000 0.00339 0.00339 -1.82612 D25 0.85145 -0.00001 0.00000 -0.00586 -0.00586 0.84559 D26 -1.16242 -0.00001 0.00000 -0.00611 -0.00611 -1.16852 D27 2.97239 -0.00001 0.00000 -0.00586 -0.00586 2.96653 D28 -0.92448 -0.00003 0.00000 -0.00654 -0.00654 -0.93102 D29 -2.93834 -0.00002 0.00000 -0.00679 -0.00679 -2.94513 D30 1.19646 -0.00002 0.00000 -0.00654 -0.00654 1.18992 D31 -3.07234 -0.00001 0.00000 -0.00564 -0.00564 -3.07797 D32 1.19698 0.00000 0.00000 -0.00589 -0.00589 1.19110 D33 -0.95140 0.00000 0.00000 -0.00564 -0.00564 -0.95704 D34 -0.76634 0.00008 0.00000 0.00035 0.00035 -0.76599 D35 0.94454 0.00003 0.00000 -0.00031 -0.00031 0.94424 D36 3.10936 0.00004 0.00000 -0.00030 -0.00030 3.10906 D37 0.26356 -0.00001 0.00000 -0.00373 -0.00373 0.25983 D38 1.10099 0.00001 0.00000 -0.00187 -0.00187 1.09912 D39 -3.08338 0.00000 0.00000 -0.00202 -0.00202 -3.08540 D40 -0.99735 0.00000 0.00000 -0.00200 -0.00200 -0.99935 D41 -3.08285 0.00000 0.00000 -0.00176 -0.00176 -3.08462 D42 -0.98404 0.00000 0.00000 -0.00191 -0.00191 -0.98595 D43 1.10199 0.00000 0.00000 -0.00189 -0.00189 1.10010 D44 -1.03486 -0.00001 0.00000 -0.00179 -0.00179 -1.03664 D45 1.06396 -0.00001 0.00000 -0.00193 -0.00193 1.06203 D46 -3.13319 -0.00001 0.00000 -0.00191 -0.00191 -3.13511 D47 -0.61693 0.00001 0.00000 0.00218 0.00218 -0.61475 D48 -0.07033 0.00008 0.00000 0.00351 0.00351 -0.06682 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.016270 0.001800 NO RMS Displacement 0.003839 0.001200 NO Predicted change in Energy=-1.245954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227798 -1.923316 -0.609659 2 1 0 1.048166 -2.348438 0.375861 3 1 0 0.569308 -2.403989 -1.332138 4 1 0 2.258071 -2.130645 -0.893176 5 6 0 1.012698 -0.426038 -0.601950 6 1 0 1.232218 0.010608 -1.578518 7 6 0 -0.388194 0.023364 -0.106487 8 1 0 0.100781 0.073330 1.100115 9 6 0 -1.570315 -0.904667 -0.213592 10 1 0 -1.266275 -1.871264 0.185002 11 1 0 -1.805930 -1.058533 -1.271407 12 6 0 -2.802554 -0.404040 0.532978 13 1 0 -3.164572 0.534202 0.118650 14 1 0 -3.603925 -1.138454 0.468608 15 1 0 -2.574764 -0.241813 1.586746 16 8 0 1.883376 0.242512 0.314840 17 8 0 1.319298 0.015030 1.576696 18 1 0 0.996468 1.816263 -0.023072 19 8 0 -0.774342 1.261505 -0.525684 20 8 0 0.232789 2.258690 -0.441060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088230 0.000000 3 H 1.089327 1.774726 0.000000 4 H 1.088498 1.766850 1.766161 0.000000 5 C 1.512670 2.157080 2.154544 2.131069 0.000000 6 H 2.163047 3.068969 2.516035 2.471241 1.092032 7 C 2.579569 2.814468 2.882893 3.501622 1.552400 8 H 2.860086 2.699452 3.503210 3.672141 1.994489 9 C 3.003989 3.047683 2.842023 4.076934 2.655534 10 H 2.618129 2.370814 2.440261 3.694694 2.810995 11 H 3.223239 3.538815 2.730511 4.220022 2.965281 12 C 4.456182 4.316644 4.341417 5.533986 3.980539 13 H 5.085543 5.111060 4.967858 6.126195 4.346368 14 H 5.012407 4.807766 4.718065 6.099336 4.792373 15 H 4.702247 4.362308 4.804173 5.750999 4.206449 16 O 2.444441 2.722925 3.382792 2.689159 1.430224 17 O 2.923304 2.664863 3.856871 3.403746 2.243890 18 H 3.792367 4.184083 4.439217 4.234006 2.315875 19 O 3.762806 4.143188 3.986428 4.564785 2.459091 20 O 4.302052 4.749509 4.758975 4.855146 2.800341 6 7 8 9 10 6 H 0.000000 7 C 2.189241 0.000000 8 H 2.908463 1.302874 0.000000 9 C 3.248837 1.506692 2.339842 0.000000 10 H 3.590810 2.108461 2.547100 1.088866 0.000000 11 H 3.235387 2.130144 3.246656 1.094606 1.752965 12 C 4.572716 2.533914 2.996477 1.525257 2.152670 13 H 4.741972 2.831946 3.440669 2.173105 3.064996 14 H 5.375812 3.467201 3.948679 2.157690 2.466182 15 H 4.957391 2.778209 2.737638 2.165528 2.516375 16 O 2.015587 2.320684 1.955230 3.677395 3.795420 17 O 3.156418 2.397645 1.309699 3.521482 3.490001 18 H 2.394865 2.266878 2.258677 3.745415 4.331415 19 O 2.588337 1.363023 2.195637 2.328793 3.249818 20 O 2.710451 2.343981 2.677396 3.648253 4.437981 11 12 13 14 15 11 H 0.000000 12 C 2.162736 0.000000 13 H 2.512961 1.087668 0.000000 14 H 2.503363 1.088901 1.764449 0.000000 15 H 3.070371 1.090244 1.762209 1.764475 0.000000 16 O 4.221360 4.735351 5.060173 5.660493 4.661258 17 O 4.362485 4.272543 4.743472 5.176535 3.902535 18 H 4.204311 4.435257 4.356377 5.489601 4.425030 19 O 2.646291 2.829920 2.580182 3.841219 3.156556 20 O 3.981184 4.153575 3.850870 5.204658 4.271635 16 17 18 19 20 16 O 0.000000 17 O 1.400790 0.000000 18 H 1.837792 2.430621 0.000000 19 O 2.967876 3.218234 1.922535 0.000000 20 O 2.713079 3.207157 0.976556 1.419807 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250056 -1.905756 -0.607876 2 1 0 1.080880 -2.327975 0.380738 3 1 0 0.594227 -2.398683 -1.324496 4 1 0 2.281491 -2.101252 -0.895542 5 6 0 1.015641 -0.411360 -0.606849 6 1 0 1.224596 0.022944 -1.586773 7 6 0 -0.388449 0.022512 -0.106617 8 1 0 0.105879 0.085131 1.097210 9 6 0 -1.558984 -0.921256 -0.202897 10 1 0 -1.240469 -1.881738 0.199161 11 1 0 -1.797887 -1.083711 -1.258689 12 6 0 -2.793841 -0.432665 0.547313 13 1 0 -3.170041 0.498633 0.129963 14 1 0 -3.585955 -1.177694 0.490827 15 1 0 -2.562891 -0.261972 1.599054 16 8 0 1.882178 0.273187 0.302024 17 8 0 1.327421 0.045077 1.567893 18 1 0 0.973299 1.833556 -0.039545 19 8 0 -0.792681 1.253343 -0.530270 20 8 0 0.201874 2.263882 -0.455941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9166343 1.3758982 1.0384113 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2204771774 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2081955458 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000200 0.000490 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810292983 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000263 0.000002563 0.000000172 2 1 -0.000000394 0.000000712 0.000000845 3 1 -0.000000837 0.000000231 -0.000002287 4 1 0.000000383 0.000000406 -0.000000280 5 6 0.000010008 0.000005253 0.000017054 6 1 -0.000001175 -0.000000212 -0.000001214 7 6 0.000006690 0.000007436 0.000017804 8 1 -0.000019202 -0.000006492 -0.000014536 9 6 0.000003878 -0.000001905 0.000007719 10 1 0.000000734 0.000000387 -0.000001165 11 1 -0.000000869 -0.000000545 -0.000001439 12 6 0.000003019 -0.000002014 0.000000029 13 1 0.000000607 0.000000775 0.000002851 14 1 -0.000000478 -0.000000152 -0.000000376 15 1 0.000000398 -0.000002650 0.000001672 16 8 -0.000008460 0.000007538 -0.000014498 17 8 0.000004114 -0.000005865 -0.000002853 18 1 -0.000008437 0.000002264 -0.000025286 19 8 -0.000010861 -0.000004134 -0.000010277 20 8 0.000021145 -0.000003596 0.000026066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026066 RMS 0.000008251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034530 RMS 0.000006310 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07587 0.00127 0.00216 0.00260 0.00299 Eigenvalues --- 0.00615 0.01459 0.02395 0.02983 0.03371 Eigenvalues --- 0.03412 0.03775 0.04368 0.04462 0.04513 Eigenvalues --- 0.04554 0.05446 0.06113 0.06687 0.07018 Eigenvalues --- 0.07187 0.09431 0.10652 0.12104 0.12160 Eigenvalues --- 0.12246 0.13993 0.14235 0.14955 0.15308 Eigenvalues --- 0.16154 0.17823 0.20161 0.20604 0.21925 Eigenvalues --- 0.23780 0.24187 0.26390 0.27373 0.29764 Eigenvalues --- 0.30267 0.31802 0.32525 0.32883 0.33044 Eigenvalues --- 0.33161 0.33211 0.33471 0.33679 0.33896 Eigenvalues --- 0.33996 0.35512 0.40795 0.60371 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.74758 0.58044 0.11998 0.11352 -0.11341 A19 R6 A33 D25 D27 1 0.09140 -0.07126 0.06484 -0.06223 -0.05752 RFO step: Lambda0=2.806431296D-09 Lambda=-1.60238314D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113550 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05696 0.00000 0.00000 0.00000 0.00000 2.05697 R4 2.85853 0.00000 0.00000 -0.00002 -0.00002 2.85851 R5 2.06364 0.00000 0.00000 0.00002 0.00002 2.06367 R6 2.93361 0.00000 0.00000 0.00005 0.00005 2.93366 R7 2.70273 -0.00001 0.00000 -0.00008 -0.00008 2.70265 R8 2.46207 -0.00002 0.00000 0.00029 0.00029 2.46237 R9 2.84723 0.00000 0.00000 -0.00003 -0.00003 2.84721 R10 2.57574 0.00000 0.00000 -0.00007 -0.00007 2.57567 R11 2.47497 0.00000 0.00000 -0.00036 -0.00036 2.47461 R12 2.05766 0.00000 0.00000 -0.00002 -0.00002 2.05764 R13 2.06851 0.00000 0.00000 0.00001 0.00001 2.06851 R14 2.88232 0.00000 0.00000 0.00000 0.00000 2.88231 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.05772 0.00000 0.00000 0.00000 0.00000 2.05773 R17 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R18 2.64711 0.00000 0.00000 0.00003 0.00003 2.64714 R19 1.84542 -0.00002 0.00000 0.00006 0.00006 1.84548 R20 2.68305 0.00001 0.00000 0.00008 0.00008 2.68313 A1 1.90549 0.00000 0.00000 0.00002 0.00002 1.90551 A2 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A3 1.93755 0.00000 0.00000 0.00001 0.00001 1.93756 A4 1.89163 0.00000 0.00000 0.00001 0.00001 1.89164 A5 1.93284 0.00000 0.00000 -0.00002 -0.00002 1.93282 A6 1.90123 0.00000 0.00000 -0.00001 -0.00001 1.90123 A7 1.94189 0.00000 0.00000 -0.00004 -0.00004 1.94185 A8 2.00038 0.00000 0.00000 0.00003 0.00003 2.00041 A9 1.95993 0.00000 0.00000 0.00002 0.00002 1.95995 A10 1.92950 0.00000 0.00000 0.00001 0.00001 1.92952 A11 1.83792 0.00000 0.00000 0.00003 0.00003 1.83795 A12 1.78181 0.00000 0.00000 -0.00005 -0.00005 1.78176 A13 1.53879 0.00000 0.00000 -0.00018 -0.00018 1.53862 A14 2.10251 0.00000 0.00000 -0.00001 -0.00001 2.10250 A15 2.00475 -0.00001 0.00000 -0.00009 -0.00009 2.00466 A16 1.96483 -0.00001 0.00000 0.00031 0.00031 1.96514 A17 1.93511 0.00000 0.00000 -0.00002 -0.00002 1.93509 A18 1.89164 0.00001 0.00000 0.00000 0.00000 1.89164 A19 2.32467 0.00000 0.00000 0.00002 0.00002 2.32469 A20 1.87725 0.00000 0.00000 0.00009 0.00009 1.87734 A21 1.90092 0.00000 0.00000 0.00001 0.00001 1.90093 A22 1.97893 0.00000 0.00000 -0.00008 -0.00008 1.97885 A23 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 A24 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A25 1.92331 0.00000 0.00000 -0.00001 -0.00001 1.92330 A26 1.94505 0.00000 0.00000 -0.00002 -0.00002 1.94502 A27 1.92224 0.00000 0.00000 0.00002 0.00002 1.92226 A28 1.93172 0.00000 0.00000 -0.00001 -0.00001 1.93171 A29 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A30 1.88533 0.00000 0.00000 0.00001 0.00001 1.88534 A31 1.88732 0.00000 0.00000 0.00000 0.00000 1.88731 A32 1.83007 -0.00001 0.00000 -0.00011 -0.00011 1.82997 A33 1.61043 0.00000 0.00000 0.00005 0.00005 1.61049 A34 2.00281 -0.00003 0.00000 0.00005 0.00005 2.00286 A35 1.83592 0.00000 0.00000 0.00000 0.00000 1.83592 D1 3.10025 0.00000 0.00000 0.00059 0.00059 3.10084 D2 -0.97784 0.00000 0.00000 0.00060 0.00060 -0.97724 D3 1.04505 0.00000 0.00000 0.00057 0.00057 1.04562 D4 -1.06323 0.00000 0.00000 0.00060 0.00060 -1.06263 D5 1.14187 0.00000 0.00000 0.00061 0.00061 1.14248 D6 -3.11843 0.00000 0.00000 0.00058 0.00058 -3.11785 D7 1.01555 0.00000 0.00000 0.00060 0.00060 1.01615 D8 -3.06253 0.00000 0.00000 0.00060 0.00060 -3.06193 D9 -1.03965 0.00000 0.00000 0.00057 0.00057 -1.03907 D10 1.57370 0.00000 0.00000 -0.00040 -0.00040 1.57331 D11 -0.43805 0.00000 0.00000 -0.00065 -0.00065 -0.43870 D12 -2.75097 0.00000 0.00000 -0.00052 -0.00052 -2.75149 D13 -2.49799 0.00000 0.00000 -0.00042 -0.00042 -2.49841 D14 1.77344 0.00000 0.00000 -0.00067 -0.00067 1.77277 D15 -0.53948 0.00000 0.00000 -0.00054 -0.00054 -0.54002 D16 -0.54969 0.00000 0.00000 -0.00040 -0.00040 -0.55010 D17 -2.56144 0.00000 0.00000 -0.00066 -0.00066 -2.56210 D18 1.40882 -0.00001 0.00000 -0.00053 -0.00053 1.40829 D19 -1.34966 0.00000 0.00000 0.00029 0.00029 -1.34937 D20 2.81756 0.00000 0.00000 0.00030 0.00030 2.81787 D21 0.80133 0.00000 0.00000 0.00030 0.00030 0.80163 D22 0.19807 0.00000 0.00000 0.00053 0.00053 0.19860 D23 2.33463 0.00000 0.00000 0.00050 0.00050 2.33513 D24 -1.82612 0.00001 0.00000 0.00071 0.00071 -1.82542 D25 0.84559 0.00000 0.00000 -0.00136 -0.00136 0.84423 D26 -1.16852 0.00000 0.00000 -0.00141 -0.00141 -1.16993 D27 2.96653 0.00000 0.00000 -0.00134 -0.00134 2.96518 D28 -0.93102 0.00000 0.00000 -0.00134 -0.00134 -0.93236 D29 -2.94513 0.00000 0.00000 -0.00139 -0.00139 -2.94652 D30 1.18992 0.00000 0.00000 -0.00132 -0.00132 1.18859 D31 -3.07797 0.00000 0.00000 -0.00152 -0.00152 -3.07949 D32 1.19110 0.00000 0.00000 -0.00156 -0.00156 1.18953 D33 -0.95704 0.00000 0.00000 -0.00150 -0.00150 -0.95854 D34 -0.76599 0.00001 0.00000 -0.00198 -0.00198 -0.76796 D35 0.94424 0.00001 0.00000 -0.00224 -0.00224 0.94199 D36 3.10906 0.00001 0.00000 -0.00187 -0.00187 3.10719 D37 0.25983 0.00000 0.00000 -0.00038 -0.00038 0.25946 D38 1.09912 0.00000 0.00000 -0.00102 -0.00102 1.09810 D39 -3.08540 0.00000 0.00000 -0.00102 -0.00102 -3.08642 D40 -0.99935 0.00000 0.00000 -0.00101 -0.00101 -1.00036 D41 -3.08462 0.00000 0.00000 -0.00095 -0.00095 -3.08557 D42 -0.98595 0.00000 0.00000 -0.00096 -0.00096 -0.98690 D43 1.10010 0.00000 0.00000 -0.00095 -0.00095 1.09916 D44 -1.03664 0.00000 0.00000 -0.00096 -0.00096 -1.03761 D45 1.06203 0.00000 0.00000 -0.00097 -0.00097 1.06106 D46 -3.13511 0.00000 0.00000 -0.00096 -0.00096 -3.13606 D47 -0.61475 0.00000 0.00000 -0.00005 -0.00005 -0.61480 D48 -0.06682 0.00003 0.00000 0.00544 0.00544 -0.06138 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-7.871592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227854 -1.923425 -0.608870 2 1 0 1.047608 -2.348058 0.376750 3 1 0 0.569880 -2.404502 -1.331553 4 1 0 2.258334 -2.130807 -0.891595 5 6 0 1.012624 -0.426170 -0.602077 6 1 0 1.232194 0.009871 -1.578918 7 6 0 -0.388352 0.023460 -0.106981 8 1 0 0.100666 0.073641 1.099761 9 6 0 -1.570561 -0.904400 -0.214372 10 1 0 -1.266425 -1.871452 0.183021 11 1 0 -1.806829 -1.057125 -1.272211 12 6 0 -2.802296 -0.404394 0.533443 13 1 0 -3.163839 0.534823 0.120907 14 1 0 -3.604146 -1.138190 0.467959 15 1 0 -2.574114 -0.244228 1.587441 16 8 0 1.883113 0.243012 0.314365 17 8 0 1.319022 0.015842 1.576292 18 1 0 0.997159 1.815626 -0.024672 19 8 0 -0.774154 1.261562 -0.526490 20 8 0 0.232362 2.259220 -0.439442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088232 0.000000 3 H 1.089327 1.774741 0.000000 4 H 1.088499 1.766849 1.766168 0.000000 5 C 1.512661 2.157077 2.154519 2.131057 0.000000 6 H 2.163018 3.068964 2.515760 2.471413 1.092045 7 C 2.579607 2.814263 2.883190 3.501633 1.552424 8 H 2.859762 2.698901 3.503232 3.671596 1.994425 9 C 3.004192 3.047685 2.842514 4.077150 2.655535 10 H 2.617483 2.370534 2.439280 3.694048 2.810566 11 H 3.224871 3.540252 2.732708 4.221755 2.965888 12 C 4.455833 4.315570 4.341683 5.533644 3.980389 13 H 5.085521 5.110063 4.968896 6.126232 4.346154 14 H 5.012422 4.807381 4.718504 6.099373 4.792339 15 H 4.700898 4.359902 4.803333 5.749553 4.206160 16 O 2.444417 2.723161 3.382743 2.688894 1.430183 17 O 2.923012 2.664693 3.856790 3.403068 2.243779 18 H 3.791439 4.183294 4.438466 4.232783 2.315013 19 O 3.762839 4.142947 3.986800 4.564806 2.459009 20 O 4.302816 4.749506 4.760260 4.856063 2.801174 6 7 8 9 10 6 H 0.000000 7 C 2.189282 0.000000 8 H 2.908564 1.303029 0.000000 9 C 3.248587 1.506677 2.340195 0.000000 10 H 3.589833 2.108507 2.548085 1.088857 0.000000 11 H 3.235461 2.130141 3.247063 1.094610 1.752959 12 C 4.572833 2.533836 2.996068 1.525255 2.152663 13 H 4.742372 2.831387 3.439163 2.173088 3.064996 14 H 5.375680 3.467177 3.948840 2.157706 2.466537 15 H 4.957659 2.778539 2.737393 2.165519 2.516010 16 O 2.015582 2.320623 1.955160 3.677497 3.795760 17 O 3.156410 2.397622 1.309508 3.521791 3.491077 18 H 2.394091 2.266777 2.258886 3.745360 4.331454 19 O 2.588390 1.362984 2.195714 2.328750 3.249848 20 O 2.712497 2.344022 2.676424 3.648243 4.438048 11 12 13 14 15 11 H 0.000000 12 C 2.162729 0.000000 13 H 2.513275 1.087671 0.000000 14 H 2.503020 1.088902 1.764451 0.000000 15 H 3.070364 1.090244 1.762219 1.764475 0.000000 16 O 4.221759 4.734996 5.059082 5.660505 4.661009 17 O 4.363045 4.271931 4.741680 5.176656 3.901829 18 H 4.203736 4.435746 4.356095 5.489966 4.426726 19 O 2.645529 2.830588 2.580285 3.841431 3.158475 20 O 3.981198 4.153371 3.849898 5.204283 4.272213 16 17 18 19 20 16 O 0.000000 17 O 1.400808 0.000000 18 H 1.836566 2.430207 0.000000 19 O 2.967414 3.217902 1.922591 0.000000 20 O 2.712618 3.205738 0.976588 1.419849 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249782 -1.906448 -0.606611 2 1 0 1.079901 -2.327906 0.382207 3 1 0 0.594362 -2.399806 -1.323309 4 1 0 2.281385 -2.102287 -0.893444 5 6 0 1.015561 -0.412031 -0.606864 6 1 0 1.224661 0.021382 -1.587166 7 6 0 -0.388518 0.022498 -0.107097 8 1 0 0.105873 0.085519 1.096851 9 6 0 -1.559354 -0.920869 -0.203424 10 1 0 -1.240950 -1.881782 0.197668 11 1 0 -1.798966 -1.082397 -1.259201 12 6 0 -2.793580 -0.432430 0.547919 13 1 0 -3.169107 0.499839 0.132128 14 1 0 -3.586349 -1.176694 0.490507 15 1 0 -2.562167 -0.263585 1.599856 16 8 0 1.882057 0.273177 0.301485 17 8 0 1.327242 0.045811 1.567483 18 1 0 0.974481 1.832531 -0.041585 19 8 0 -0.792138 1.253277 -0.531362 20 8 0 0.202030 2.264093 -0.454863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9165437 1.3761717 1.0384114 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2294015548 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2171206359 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000005 0.000071 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810293051 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000435 -0.000000686 -0.000000480 2 1 0.000001296 -0.000000206 -0.000001661 3 1 -0.000000303 0.000000249 -0.000000625 4 1 0.000000092 0.000000971 -0.000001961 5 6 -0.000001125 0.000001631 -0.000006458 6 1 -0.000000915 0.000001336 -0.000000481 7 6 0.000001803 -0.000007011 0.000001410 8 1 0.000005620 -0.000000958 0.000000608 9 6 -0.000001117 -0.000000449 -0.000000280 10 1 -0.000000480 0.000000045 0.000001403 11 1 0.000001263 -0.000001096 0.000000418 12 6 -0.000000855 0.000000224 0.000000280 13 1 -0.000000489 -0.000001033 0.000001087 14 1 0.000000549 -0.000001195 0.000001874 15 1 0.000000900 -0.000000251 0.000000997 16 8 0.000003118 0.000001364 0.000000127 17 8 -0.000006189 0.000004492 0.000002607 18 1 -0.000002175 -0.000001815 -0.000005365 19 8 0.000004359 0.000013621 0.000002546 20 8 -0.000004918 -0.000009233 0.000003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013621 RMS 0.000003197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014183 RMS 0.000002579 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07608 0.00170 0.00178 0.00241 0.00301 Eigenvalues --- 0.00616 0.01461 0.02393 0.02978 0.03371 Eigenvalues --- 0.03409 0.03775 0.04368 0.04461 0.04512 Eigenvalues --- 0.04554 0.05441 0.06112 0.06684 0.07009 Eigenvalues --- 0.07185 0.09427 0.10651 0.12105 0.12160 Eigenvalues --- 0.12246 0.13993 0.14235 0.14955 0.15307 Eigenvalues --- 0.16154 0.17825 0.20163 0.20616 0.21934 Eigenvalues --- 0.23783 0.24184 0.26400 0.27375 0.29762 Eigenvalues --- 0.30267 0.31805 0.32541 0.32883 0.33048 Eigenvalues --- 0.33162 0.33214 0.33474 0.33680 0.33896 Eigenvalues --- 0.33996 0.35510 0.40793 0.60334 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74746 0.58050 0.11982 -0.11348 0.11227 A19 R6 A33 D25 D27 1 0.09157 -0.07120 0.06489 -0.06426 -0.05954 RFO step: Lambda0=3.559182740D-10 Lambda=-1.90327981D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043271 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R4 2.85851 0.00000 0.00000 0.00000 0.00000 2.85852 R5 2.06367 0.00000 0.00000 0.00001 0.00001 2.06367 R6 2.93366 0.00000 0.00000 0.00000 0.00000 2.93366 R7 2.70265 0.00000 0.00000 0.00003 0.00003 2.70269 R8 2.46237 0.00000 0.00000 -0.00003 -0.00003 2.46234 R9 2.84721 0.00000 0.00000 0.00000 0.00000 2.84720 R10 2.57567 0.00000 0.00000 0.00001 0.00001 2.57568 R11 2.47461 0.00000 0.00000 -0.00004 -0.00004 2.47458 R12 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R13 2.06851 0.00000 0.00000 0.00000 0.00000 2.06852 R14 2.88231 0.00000 0.00000 0.00000 0.00000 2.88231 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R17 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R18 2.64714 0.00000 0.00000 0.00000 0.00000 2.64715 R19 1.84548 0.00000 0.00000 0.00002 0.00002 1.84551 R20 2.68313 -0.00001 0.00000 -0.00008 -0.00008 2.68305 A1 1.90551 0.00000 0.00000 0.00000 0.00000 1.90550 A2 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A3 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A4 1.89164 0.00000 0.00000 0.00000 0.00000 1.89164 A5 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A6 1.90123 0.00000 0.00000 0.00000 0.00000 1.90123 A7 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A8 2.00041 0.00000 0.00000 0.00001 0.00001 2.00042 A9 1.95995 0.00000 0.00000 0.00001 0.00001 1.95996 A10 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A11 1.83795 0.00000 0.00000 -0.00001 -0.00001 1.83793 A12 1.78176 0.00000 0.00000 0.00000 0.00000 1.78176 A13 1.53862 0.00000 0.00000 0.00000 0.00000 1.53861 A14 2.10250 0.00000 0.00000 -0.00008 -0.00008 2.10243 A15 2.00466 0.00000 0.00000 -0.00004 -0.00004 2.00461 A16 1.96514 0.00000 0.00000 0.00015 0.00015 1.96529 A17 1.93509 0.00000 0.00000 -0.00008 -0.00008 1.93501 A18 1.89164 0.00000 0.00000 0.00005 0.00005 1.89169 A19 2.32469 0.00000 0.00000 0.00004 0.00004 2.32473 A20 1.87734 0.00000 0.00000 -0.00003 -0.00003 1.87731 A21 1.90093 0.00000 0.00000 0.00001 0.00001 1.90094 A22 1.97885 0.00000 0.00000 0.00003 0.00003 1.97888 A23 1.86406 0.00000 0.00000 -0.00003 -0.00003 1.86403 A24 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A25 1.92330 0.00000 0.00000 0.00001 0.00001 1.92331 A26 1.94502 0.00000 0.00000 0.00001 0.00001 1.94503 A27 1.92226 0.00000 0.00000 -0.00001 -0.00001 1.92226 A28 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A29 1.89054 0.00000 0.00000 0.00000 0.00000 1.89055 A30 1.88534 0.00000 0.00000 -0.00001 -0.00001 1.88533 A31 1.88731 0.00000 0.00000 0.00000 0.00000 1.88732 A32 1.82997 0.00000 0.00000 0.00003 0.00003 1.82999 A33 1.61049 0.00000 0.00000 0.00002 0.00002 1.61050 A34 2.00286 -0.00001 0.00000 0.00000 0.00000 2.00286 A35 1.83592 0.00000 0.00000 0.00001 0.00001 1.83593 D1 3.10084 0.00000 0.00000 -0.00011 -0.00011 3.10072 D2 -0.97724 0.00000 0.00000 -0.00011 -0.00011 -0.97735 D3 1.04562 0.00000 0.00000 -0.00010 -0.00010 1.04552 D4 -1.06263 0.00000 0.00000 -0.00012 -0.00012 -1.06275 D5 1.14248 0.00000 0.00000 -0.00011 -0.00011 1.14237 D6 -3.11785 0.00000 0.00000 -0.00011 -0.00011 -3.11796 D7 1.01615 0.00000 0.00000 -0.00012 -0.00012 1.01603 D8 -3.06193 0.00000 0.00000 -0.00011 -0.00011 -3.06204 D9 -1.03907 0.00000 0.00000 -0.00011 -0.00011 -1.03918 D10 1.57331 0.00000 0.00000 0.00000 0.00000 1.57331 D11 -0.43870 0.00000 0.00000 -0.00016 -0.00016 -0.43886 D12 -2.75149 0.00000 0.00000 -0.00010 -0.00010 -2.75159 D13 -2.49841 0.00000 0.00000 0.00001 0.00001 -2.49840 D14 1.77277 0.00000 0.00000 -0.00016 -0.00016 1.77262 D15 -0.54002 0.00000 0.00000 -0.00009 -0.00009 -0.54011 D16 -0.55010 0.00000 0.00000 -0.00001 -0.00001 -0.55010 D17 -2.56210 0.00000 0.00000 -0.00017 -0.00017 -2.56227 D18 1.40829 0.00000 0.00000 -0.00011 -0.00011 1.40819 D19 -1.34937 0.00000 0.00000 -0.00010 -0.00010 -1.34947 D20 2.81787 0.00000 0.00000 -0.00009 -0.00009 2.81777 D21 0.80163 0.00000 0.00000 -0.00009 -0.00009 0.80155 D22 0.19860 0.00000 0.00000 0.00015 0.00015 0.19874 D23 2.33513 0.00000 0.00000 0.00010 0.00010 2.33523 D24 -1.82542 0.00000 0.00000 0.00021 0.00021 -1.82521 D25 0.84423 0.00000 0.00000 0.00069 0.00069 0.84492 D26 -1.16993 0.00000 0.00000 0.00073 0.00073 -1.16920 D27 2.96518 0.00000 0.00000 0.00069 0.00069 2.96588 D28 -0.93236 0.00000 0.00000 0.00063 0.00063 -0.93173 D29 -2.94652 0.00000 0.00000 0.00067 0.00067 -2.94585 D30 1.18859 0.00000 0.00000 0.00063 0.00063 1.18922 D31 -3.07949 0.00000 0.00000 0.00060 0.00060 -3.07890 D32 1.18953 0.00000 0.00000 0.00064 0.00064 1.19017 D33 -0.95854 0.00000 0.00000 0.00060 0.00060 -0.95794 D34 -0.76796 0.00000 0.00000 -0.00054 -0.00054 -0.76850 D35 0.94199 0.00000 0.00000 -0.00060 -0.00060 0.94139 D36 3.10719 0.00000 0.00000 -0.00043 -0.00043 3.10677 D37 0.25946 0.00000 0.00000 -0.00019 -0.00019 0.25926 D38 1.09810 0.00000 0.00000 0.00032 0.00032 1.09842 D39 -3.08642 0.00000 0.00000 0.00033 0.00033 -3.08609 D40 -1.00036 0.00000 0.00000 0.00033 0.00033 -1.00003 D41 -3.08557 0.00000 0.00000 0.00030 0.00030 -3.08527 D42 -0.98690 0.00000 0.00000 0.00031 0.00031 -0.98659 D43 1.09916 0.00000 0.00000 0.00031 0.00031 1.09947 D44 -1.03761 0.00000 0.00000 0.00028 0.00028 -1.03733 D45 1.06106 0.00000 0.00000 0.00028 0.00028 1.06134 D46 -3.13606 0.00000 0.00000 0.00028 0.00028 -3.13578 D47 -0.61480 0.00000 0.00000 0.00013 0.00013 -0.61466 D48 -0.06138 0.00001 0.00000 0.00148 0.00148 -0.05990 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-9.338440D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227854 -1.923414 -0.609024 2 1 0 1.047941 -2.348067 0.376647 3 1 0 0.569666 -2.404511 -1.331498 4 1 0 2.258251 -2.130751 -0.892088 5 6 0 1.012558 -0.426168 -0.602142 6 1 0 1.231906 0.009912 -1.579019 7 6 0 -0.388327 0.023400 -0.106733 8 1 0 0.100945 0.073569 1.099890 9 6 0 -1.570502 -0.904500 -0.214130 10 1 0 -1.266444 -1.871402 0.183701 11 1 0 -1.806452 -1.057647 -1.271981 12 6 0 -2.802473 -0.404267 0.533139 13 1 0 -3.164115 0.534631 0.119968 14 1 0 -3.604167 -1.138259 0.467944 15 1 0 -2.574529 -0.243411 1.587083 16 8 0 1.883228 0.243042 0.314135 17 8 0 1.319380 0.015947 1.576185 18 1 0 0.997378 1.815344 -0.024805 19 8 0 -0.774162 1.261558 -0.526063 20 8 0 0.232165 2.259298 -0.438451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.089328 1.774738 0.000000 4 H 1.088500 1.766852 1.766167 0.000000 5 C 1.512661 2.157076 2.154520 2.131061 0.000000 6 H 2.163020 3.068964 2.515804 2.471375 1.092048 7 C 2.579616 2.814317 2.883150 3.501646 1.552425 8 H 2.859764 2.698926 3.503174 3.671644 1.994414 9 C 3.004151 3.047810 2.842335 4.077091 2.655477 10 H 2.617755 2.370826 2.439536 3.694328 2.810712 11 H 3.224294 3.539876 2.731944 4.221099 2.965513 12 C 4.455993 4.316079 4.341563 5.533800 3.980428 13 H 5.085548 5.110504 4.968544 6.126220 4.346168 14 H 5.012460 4.807711 4.718291 6.099400 4.792318 15 H 4.701426 4.360851 4.803586 5.750139 4.206341 16 O 2.444436 2.723133 3.382764 2.688960 1.430199 17 O 2.923121 2.664795 3.856852 3.403257 2.243817 18 H 3.791139 4.183026 4.438194 4.232451 2.314719 19 O 3.762843 4.142986 3.986811 4.564784 2.458978 20 O 4.302972 4.749494 4.760521 4.856268 2.801346 6 7 8 9 10 6 H 0.000000 7 C 2.189284 0.000000 8 H 2.908553 1.303013 0.000000 9 C 3.248471 1.506675 2.340299 0.000000 10 H 3.590025 2.108486 2.547953 1.088861 0.000000 11 H 3.235053 2.130151 3.247088 1.094612 1.752945 12 C 4.572633 2.533858 2.996559 1.525253 2.152667 13 H 4.742034 2.831563 3.439977 2.173091 3.064998 14 H 5.375496 3.467179 3.949144 2.157698 2.466423 15 H 4.957552 2.778431 2.737881 2.165520 2.516132 16 O 2.015590 2.320632 1.955164 3.677522 3.795829 17 O 3.156422 2.397610 1.309489 3.521912 3.491072 18 H 2.393777 2.266705 2.258829 3.745318 4.331334 19 O 2.588366 1.362989 2.195643 2.328791 3.249852 20 O 2.712953 2.343990 2.676028 3.648226 4.437971 11 12 13 14 15 11 H 0.000000 12 C 2.162735 0.000000 13 H 2.513190 1.087670 0.000000 14 H 2.503122 1.088903 1.764454 0.000000 15 H 3.070370 1.090244 1.762212 1.764478 0.000000 16 O 4.221527 4.735268 5.059485 5.660667 4.661398 17 O 4.362966 4.272493 4.742502 5.177036 3.902552 18 H 4.203687 4.435858 4.356513 5.490063 4.426644 19 O 2.645888 2.830358 2.580243 3.841367 3.157790 20 O 3.981565 4.153023 3.849809 5.204075 4.271285 16 17 18 19 20 16 O 0.000000 17 O 1.400809 0.000000 18 H 1.836231 2.429955 0.000000 19 O 2.967326 3.217749 1.922574 0.000000 20 O 2.712505 3.205217 0.976600 1.419809 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249840 -1.906636 -0.606151 2 1 0 1.080320 -2.327740 0.382880 3 1 0 0.594221 -2.400317 -1.322445 4 1 0 2.281363 -2.102499 -0.893258 5 6 0 1.015491 -0.412239 -0.606882 6 1 0 1.224341 0.020845 -1.587387 7 6 0 -0.388509 0.022363 -0.106954 8 1 0 0.106145 0.085855 1.096843 9 6 0 -1.559270 -0.921130 -0.202916 10 1 0 -1.240901 -1.881724 0.198977 11 1 0 -1.798563 -1.083488 -1.258641 12 6 0 -2.793752 -0.432235 0.547707 13 1 0 -3.169419 0.499536 0.130930 14 1 0 -3.586331 -1.176746 0.490876 15 1 0 -2.562582 -0.262292 1.599520 16 8 0 1.882146 0.273382 0.301030 17 8 0 1.327596 0.046555 1.567241 18 1 0 0.974610 1.832256 -0.042527 19 8 0 -0.792217 1.253019 -0.531507 20 8 0 0.201724 2.263991 -0.454839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9167415 1.3761644 1.0383408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2316428004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2193619202 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 -0.000026 -0.000027 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810293053 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000064 0.000000603 -0.000000829 2 1 0.000000332 0.000000321 -0.000000942 3 1 0.000000109 0.000000548 -0.000000500 4 1 -0.000000283 0.000000777 -0.000001127 5 6 0.000001537 -0.000000269 0.000000907 6 1 -0.000001530 -0.000000037 -0.000000599 7 6 -0.000000270 0.000001309 -0.000004738 8 1 0.000001604 -0.000000683 0.000003873 9 6 0.000000303 -0.000001335 0.000000380 10 1 0.000000426 0.000000061 0.000000417 11 1 -0.000000281 -0.000000004 0.000000976 12 6 0.000000304 -0.000000771 0.000001152 13 1 0.000000092 -0.000000844 0.000001617 14 1 0.000000546 -0.000000528 0.000001277 15 1 0.000000653 -0.000000963 0.000000800 16 8 0.000000977 0.000002937 -0.000004175 17 8 -0.000002235 -0.000002271 0.000000552 18 1 -0.000002226 0.000002115 -0.000001594 19 8 -0.000009809 -0.000005829 0.000001315 20 8 0.000009685 0.000004861 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009809 RMS 0.000002470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010734 RMS 0.000001259 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07609 0.00166 0.00198 0.00240 0.00306 Eigenvalues --- 0.00618 0.01469 0.02408 0.02987 0.03371 Eigenvalues --- 0.03410 0.03775 0.04368 0.04462 0.04512 Eigenvalues --- 0.04554 0.05439 0.06112 0.06684 0.07008 Eigenvalues --- 0.07185 0.09430 0.10652 0.12105 0.12160 Eigenvalues --- 0.12246 0.13992 0.14235 0.14955 0.15312 Eigenvalues --- 0.16154 0.17826 0.20165 0.20629 0.21935 Eigenvalues --- 0.23785 0.24186 0.26402 0.27375 0.29762 Eigenvalues --- 0.30268 0.31806 0.32543 0.32883 0.33048 Eigenvalues --- 0.33162 0.33214 0.33474 0.33679 0.33895 Eigenvalues --- 0.33995 0.35520 0.40793 0.60353 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74789 0.58060 0.11982 -0.11363 0.10914 A19 R6 A33 D25 D27 1 0.09173 -0.07117 0.06496 -0.06141 -0.05663 RFO step: Lambda0=1.161407914D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R4 2.85852 0.00000 0.00000 0.00000 0.00000 2.85851 R5 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 R6 2.93366 0.00000 0.00000 0.00000 0.00000 2.93366 R7 2.70269 0.00000 0.00000 -0.00001 -0.00001 2.70268 R8 2.46234 0.00000 0.00000 -0.00002 -0.00002 2.46232 R9 2.84720 0.00000 0.00000 0.00000 0.00000 2.84721 R10 2.57568 0.00000 0.00000 0.00000 0.00000 2.57568 R11 2.47458 0.00000 0.00000 0.00005 0.00005 2.47462 R12 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R13 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 R14 2.88231 0.00000 0.00000 0.00000 0.00000 2.88231 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R17 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R18 2.64715 0.00000 0.00000 0.00001 0.00001 2.64715 R19 1.84551 0.00000 0.00000 -0.00001 -0.00001 1.84550 R20 2.68305 0.00001 0.00000 0.00004 0.00004 2.68309 A1 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A2 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A3 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A4 1.89164 0.00000 0.00000 0.00000 0.00000 1.89164 A5 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A6 1.90123 0.00000 0.00000 0.00000 0.00000 1.90123 A7 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A8 2.00042 0.00000 0.00000 -0.00001 -0.00001 2.00041 A9 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A10 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A11 1.83793 0.00000 0.00000 0.00001 0.00001 1.83794 A12 1.78176 0.00000 0.00000 0.00000 0.00000 1.78175 A13 1.53861 0.00000 0.00000 0.00001 0.00001 1.53862 A14 2.10243 0.00000 0.00000 0.00000 0.00000 2.10243 A15 2.00461 0.00000 0.00000 0.00002 0.00002 2.00463 A16 1.96529 0.00000 0.00000 -0.00004 -0.00004 1.96525 A17 1.93501 0.00000 0.00000 0.00001 0.00001 1.93502 A18 1.89169 0.00000 0.00000 0.00000 0.00000 1.89169 A19 2.32473 0.00000 0.00000 -0.00002 -0.00002 2.32470 A20 1.87731 0.00000 0.00000 0.00000 0.00000 1.87731 A21 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A22 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A23 1.86403 0.00000 0.00000 0.00001 0.00001 1.86403 A24 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A25 1.92331 0.00000 0.00000 0.00000 0.00000 1.92331 A26 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A27 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A28 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A29 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A30 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 A31 1.88732 0.00000 0.00000 0.00000 0.00000 1.88732 A32 1.82999 0.00000 0.00000 -0.00001 -0.00001 1.82998 A33 1.61050 0.00000 0.00000 0.00000 0.00000 1.61050 A34 2.00286 0.00000 0.00000 -0.00001 -0.00001 2.00285 A35 1.83593 0.00000 0.00000 -0.00001 -0.00001 1.83593 D1 3.10072 0.00000 0.00000 0.00004 0.00004 3.10076 D2 -0.97735 0.00000 0.00000 0.00004 0.00004 -0.97731 D3 1.04552 0.00000 0.00000 0.00003 0.00003 1.04554 D4 -1.06275 0.00000 0.00000 0.00004 0.00004 -1.06271 D5 1.14237 0.00000 0.00000 0.00004 0.00004 1.14240 D6 -3.11796 0.00000 0.00000 0.00003 0.00003 -3.11793 D7 1.01603 0.00000 0.00000 0.00004 0.00004 1.01607 D8 -3.06204 0.00000 0.00000 0.00004 0.00004 -3.06201 D9 -1.03918 0.00000 0.00000 0.00003 0.00003 -1.03915 D10 1.57331 0.00000 0.00000 -0.00003 -0.00003 1.57328 D11 -0.43886 0.00000 0.00000 0.00001 0.00001 -0.43884 D12 -2.75159 0.00000 0.00000 -0.00001 -0.00001 -2.75159 D13 -2.49840 0.00000 0.00000 -0.00003 -0.00003 -2.49843 D14 1.77262 0.00000 0.00000 0.00001 0.00001 1.77263 D15 -0.54011 0.00000 0.00000 -0.00001 -0.00001 -0.54012 D16 -0.55010 0.00000 0.00000 -0.00002 -0.00002 -0.55013 D17 -2.56227 0.00000 0.00000 0.00002 0.00002 -2.56225 D18 1.40819 0.00000 0.00000 0.00000 0.00000 1.40819 D19 -1.34947 0.00000 0.00000 0.00005 0.00005 -1.34943 D20 2.81777 0.00000 0.00000 0.00004 0.00004 2.81781 D21 0.80155 0.00000 0.00000 0.00004 0.00004 0.80159 D22 0.19874 0.00000 0.00000 -0.00001 -0.00001 0.19873 D23 2.33523 0.00000 0.00000 -0.00002 -0.00002 2.33521 D24 -1.82521 0.00000 0.00000 -0.00004 -0.00004 -1.82525 D25 0.84492 0.00000 0.00000 -0.00002 -0.00002 0.84490 D26 -1.16920 0.00000 0.00000 -0.00003 -0.00003 -1.16923 D27 2.96588 0.00000 0.00000 -0.00003 -0.00003 2.96585 D28 -0.93173 0.00000 0.00000 -0.00001 -0.00001 -0.93174 D29 -2.94585 0.00000 0.00000 -0.00002 -0.00002 -2.94587 D30 1.18922 0.00000 0.00000 -0.00001 -0.00001 1.18921 D31 -3.07890 0.00000 0.00000 0.00000 0.00000 -3.07889 D32 1.19017 0.00000 0.00000 0.00000 0.00000 1.19017 D33 -0.95794 0.00000 0.00000 0.00000 0.00000 -0.95794 D34 -0.76850 0.00000 0.00000 0.00016 0.00016 -0.76834 D35 0.94139 0.00000 0.00000 0.00019 0.00019 0.94158 D36 3.10677 0.00000 0.00000 0.00015 0.00015 3.10691 D37 0.25926 0.00000 0.00000 0.00003 0.00003 0.25930 D38 1.09842 0.00000 0.00000 -0.00004 -0.00004 1.09838 D39 -3.08609 0.00000 0.00000 -0.00004 -0.00004 -3.08613 D40 -1.00003 0.00000 0.00000 -0.00004 -0.00004 -1.00007 D41 -3.08527 0.00000 0.00000 -0.00004 -0.00004 -3.08531 D42 -0.98659 0.00000 0.00000 -0.00004 -0.00004 -0.98663 D43 1.09947 0.00000 0.00000 -0.00004 -0.00004 1.09943 D44 -1.03733 0.00000 0.00000 -0.00003 -0.00003 -1.03736 D45 1.06134 0.00000 0.00000 -0.00003 -0.00003 1.06131 D46 -3.13578 0.00000 0.00000 -0.00003 -0.00003 -3.13582 D47 -0.61466 0.00000 0.00000 -0.00004 -0.00004 -0.61470 D48 -0.05990 0.00000 0.00000 -0.00032 -0.00032 -0.06021 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-6.523317D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5524 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4302 -DE/DX = 0.0 ! ! R8 R(7,8) 1.303 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.363 -DE/DX = 0.0 ! ! R11 R(8,17) 1.3095 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5253 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4008 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9766 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4198 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1772 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5246 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0139 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3829 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7423 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.9324 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2597 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.6155 -DE/DX = 0.0 ! ! A9 A(1,5,16) 112.2974 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.5531 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.3058 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.0871 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.1561 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.4602 -DE/DX = 0.0 ! ! A15 A(5,7,19) 114.8558 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6028 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8679 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3858 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.197 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.5618 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.916 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.3814 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.801 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.7417 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1974 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.4419 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1371 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.6791 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.3204 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0217 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1353 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8508 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.2751 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.7553 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.1912 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.6584 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -55.9979 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 59.9037 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.891 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.4528 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.6457 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.214 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -175.4422 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.5407 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 90.1439 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -25.1447 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -157.6543 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -143.1479 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 101.5635 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -30.9462 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -31.5187 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -146.8073 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 80.6831 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -77.3192 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 161.4465 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 45.9252 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 11.387 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 133.7987 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -104.5769 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 48.4104 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -66.99 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 169.9321 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -53.3843 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -168.7847 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 68.1374 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -176.4077 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 68.1919 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -54.886 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -44.0318 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.9378 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 178.0045 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 14.8546 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.9348 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -176.82 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.2977 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -176.7727 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -56.5275 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 62.9948 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -59.4346 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 60.8106 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -179.6671 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.2177 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -3.4318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227854 -1.923414 -0.609024 2 1 0 1.047941 -2.348067 0.376647 3 1 0 0.569666 -2.404511 -1.331498 4 1 0 2.258251 -2.130751 -0.892088 5 6 0 1.012558 -0.426168 -0.602142 6 1 0 1.231906 0.009912 -1.579019 7 6 0 -0.388327 0.023400 -0.106733 8 1 0 0.100945 0.073569 1.099890 9 6 0 -1.570502 -0.904500 -0.214130 10 1 0 -1.266444 -1.871402 0.183701 11 1 0 -1.806452 -1.057647 -1.271981 12 6 0 -2.802473 -0.404267 0.533139 13 1 0 -3.164115 0.534631 0.119968 14 1 0 -3.604167 -1.138259 0.467944 15 1 0 -2.574529 -0.243411 1.587083 16 8 0 1.883228 0.243042 0.314135 17 8 0 1.319380 0.015947 1.576185 18 1 0 0.997378 1.815344 -0.024805 19 8 0 -0.774162 1.261558 -0.526063 20 8 0 0.232165 2.259298 -0.438451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.089328 1.774738 0.000000 4 H 1.088500 1.766852 1.766167 0.000000 5 C 1.512661 2.157076 2.154520 2.131061 0.000000 6 H 2.163020 3.068964 2.515804 2.471375 1.092048 7 C 2.579616 2.814317 2.883150 3.501646 1.552425 8 H 2.859764 2.698926 3.503174 3.671644 1.994414 9 C 3.004151 3.047810 2.842335 4.077091 2.655477 10 H 2.617755 2.370826 2.439536 3.694328 2.810712 11 H 3.224294 3.539876 2.731944 4.221099 2.965513 12 C 4.455993 4.316079 4.341563 5.533800 3.980428 13 H 5.085548 5.110504 4.968544 6.126220 4.346168 14 H 5.012460 4.807711 4.718291 6.099400 4.792318 15 H 4.701426 4.360851 4.803586 5.750139 4.206341 16 O 2.444436 2.723133 3.382764 2.688960 1.430199 17 O 2.923121 2.664795 3.856852 3.403257 2.243817 18 H 3.791139 4.183026 4.438194 4.232451 2.314719 19 O 3.762843 4.142986 3.986811 4.564784 2.458978 20 O 4.302972 4.749494 4.760521 4.856268 2.801346 6 7 8 9 10 6 H 0.000000 7 C 2.189284 0.000000 8 H 2.908553 1.303013 0.000000 9 C 3.248471 1.506675 2.340299 0.000000 10 H 3.590025 2.108486 2.547953 1.088861 0.000000 11 H 3.235053 2.130151 3.247088 1.094612 1.752945 12 C 4.572633 2.533858 2.996559 1.525253 2.152667 13 H 4.742034 2.831563 3.439977 2.173091 3.064998 14 H 5.375496 3.467179 3.949144 2.157698 2.466423 15 H 4.957552 2.778431 2.737881 2.165520 2.516132 16 O 2.015590 2.320632 1.955164 3.677522 3.795829 17 O 3.156422 2.397610 1.309489 3.521912 3.491072 18 H 2.393777 2.266705 2.258829 3.745318 4.331334 19 O 2.588366 1.362989 2.195643 2.328791 3.249852 20 O 2.712953 2.343990 2.676028 3.648226 4.437971 11 12 13 14 15 11 H 0.000000 12 C 2.162735 0.000000 13 H 2.513190 1.087670 0.000000 14 H 2.503122 1.088903 1.764454 0.000000 15 H 3.070370 1.090244 1.762212 1.764478 0.000000 16 O 4.221527 4.735268 5.059485 5.660667 4.661398 17 O 4.362966 4.272493 4.742502 5.177036 3.902552 18 H 4.203687 4.435858 4.356513 5.490063 4.426644 19 O 2.645888 2.830358 2.580243 3.841367 3.157790 20 O 3.981565 4.153023 3.849809 5.204075 4.271285 16 17 18 19 20 16 O 0.000000 17 O 1.400809 0.000000 18 H 1.836231 2.429955 0.000000 19 O 2.967326 3.217749 1.922574 0.000000 20 O 2.712505 3.205217 0.976600 1.419809 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249840 -1.906636 -0.606151 2 1 0 1.080320 -2.327740 0.382880 3 1 0 0.594221 -2.400317 -1.322445 4 1 0 2.281363 -2.102499 -0.893258 5 6 0 1.015491 -0.412239 -0.606882 6 1 0 1.224341 0.020845 -1.587387 7 6 0 -0.388509 0.022363 -0.106954 8 1 0 0.106145 0.085855 1.096843 9 6 0 -1.559270 -0.921130 -0.202916 10 1 0 -1.240901 -1.881724 0.198977 11 1 0 -1.798563 -1.083488 -1.258641 12 6 0 -2.793752 -0.432235 0.547707 13 1 0 -3.169419 0.499536 0.130930 14 1 0 -3.586331 -1.176746 0.490876 15 1 0 -2.562582 -0.262292 1.599520 16 8 0 1.882146 0.273382 0.301030 17 8 0 1.327596 0.046555 1.567241 18 1 0 0.974610 1.832256 -0.042527 19 8 0 -0.792217 1.253019 -0.531507 20 8 0 0.201724 2.263991 -0.454839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9167415 1.3761644 1.0383408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36046 -19.33528 -19.32408 -19.31081 -10.38164 Alpha occ. eigenvalues -- -10.37406 -10.31406 -10.29839 -10.28891 -1.27945 Alpha occ. eigenvalues -- -1.25145 -1.05694 -0.99330 -0.91073 -0.86940 Alpha occ. eigenvalues -- -0.80836 -0.74385 -0.70804 -0.66530 -0.62191 Alpha occ. eigenvalues -- -0.60619 -0.57873 -0.56070 -0.55007 -0.53340 Alpha occ. eigenvalues -- -0.52265 -0.50703 -0.49228 -0.48811 -0.47807 Alpha occ. eigenvalues -- -0.45924 -0.45218 -0.44052 -0.42949 -0.39369 Alpha occ. eigenvalues -- -0.35216 -0.31444 Alpha virt. eigenvalues -- 0.02540 0.03149 0.03909 0.04213 0.05348 Alpha virt. eigenvalues -- 0.05409 0.05966 0.06050 0.06605 0.07629 Alpha virt. eigenvalues -- 0.08211 0.09077 0.09543 0.10732 0.10985 Alpha virt. eigenvalues -- 0.11369 0.11620 0.12181 0.12437 0.12487 Alpha virt. eigenvalues -- 0.13015 0.13429 0.14408 0.14496 0.15109 Alpha virt. eigenvalues -- 0.15413 0.15961 0.16225 0.16493 0.17993 Alpha virt. eigenvalues -- 0.18563 0.19347 0.19463 0.20287 0.20405 Alpha virt. eigenvalues -- 0.20965 0.21451 0.21940 0.22867 0.23093 Alpha virt. eigenvalues -- 0.23700 0.23772 0.24173 0.24549 0.24710 Alpha virt. eigenvalues -- 0.26214 0.26404 0.26790 0.27339 0.28206 Alpha virt. eigenvalues -- 0.28351 0.28712 0.28956 0.29637 0.30163 Alpha virt. eigenvalues -- 0.30537 0.31264 0.32085 0.32514 0.32947 Alpha virt. eigenvalues -- 0.33342 0.33748 0.34242 0.34705 0.35121 Alpha virt. eigenvalues -- 0.36261 0.36434 0.36920 0.37544 0.38012 Alpha virt. eigenvalues -- 0.38258 0.38717 0.38902 0.39297 0.39700 Alpha virt. eigenvalues -- 0.40618 0.41514 0.41917 0.42030 0.42541 Alpha virt. eigenvalues -- 0.43263 0.43554 0.44012 0.44692 0.45014 Alpha virt. eigenvalues -- 0.45482 0.46052 0.46194 0.47105 0.47427 Alpha virt. eigenvalues -- 0.47689 0.48253 0.48862 0.49449 0.49814 Alpha virt. eigenvalues -- 0.51039 0.51322 0.51802 0.52331 0.52687 Alpha virt. eigenvalues -- 0.53516 0.53976 0.54436 0.55344 0.55731 Alpha virt. eigenvalues -- 0.55932 0.56156 0.56960 0.57675 0.58687 Alpha virt. eigenvalues -- 0.59328 0.59495 0.60308 0.60612 0.61329 Alpha virt. eigenvalues -- 0.61861 0.62412 0.63692 0.63988 0.64858 Alpha virt. eigenvalues -- 0.65474 0.66855 0.67969 0.69006 0.70082 Alpha virt. eigenvalues -- 0.70725 0.71444 0.72299 0.73066 0.73176 Alpha virt. eigenvalues -- 0.73916 0.75255 0.75745 0.76029 0.76873 Alpha virt. eigenvalues -- 0.77081 0.78806 0.79181 0.80256 0.80685 Alpha virt. eigenvalues -- 0.81066 0.82380 0.82687 0.83366 0.83603 Alpha virt. eigenvalues -- 0.84298 0.84832 0.85465 0.85911 0.86874 Alpha virt. eigenvalues -- 0.87296 0.87730 0.87964 0.88774 0.89113 Alpha virt. eigenvalues -- 0.90113 0.91204 0.91621 0.92118 0.92486 Alpha virt. eigenvalues -- 0.92873 0.93563 0.94287 0.94563 0.95940 Alpha virt. eigenvalues -- 0.97130 0.97518 0.97860 0.97966 0.98852 Alpha virt. eigenvalues -- 0.99204 1.00616 1.01232 1.01525 1.02303 Alpha virt. eigenvalues -- 1.02984 1.03333 1.03648 1.04859 1.05115 Alpha virt. eigenvalues -- 1.05484 1.06197 1.07224 1.07949 1.09070 Alpha virt. eigenvalues -- 1.09413 1.09756 1.10911 1.11941 1.12182 Alpha virt. eigenvalues -- 1.13193 1.13339 1.13894 1.14336 1.15090 Alpha virt. eigenvalues -- 1.16659 1.16752 1.18231 1.18735 1.20193 Alpha virt. eigenvalues -- 1.20278 1.21007 1.22394 1.22670 1.23395 Alpha virt. eigenvalues -- 1.23587 1.25251 1.25785 1.26098 1.27238 Alpha virt. eigenvalues -- 1.28238 1.28358 1.28468 1.29144 1.30798 Alpha virt. eigenvalues -- 1.31254 1.31917 1.32656 1.33759 1.34902 Alpha virt. eigenvalues -- 1.35869 1.36190 1.37657 1.38379 1.38885 Alpha virt. eigenvalues -- 1.39674 1.40201 1.41646 1.42080 1.43715 Alpha virt. eigenvalues -- 1.44607 1.45388 1.46572 1.46803 1.47852 Alpha virt. eigenvalues -- 1.48606 1.49390 1.50281 1.50817 1.51946 Alpha virt. eigenvalues -- 1.53085 1.53555 1.53721 1.54254 1.55518 Alpha virt. eigenvalues -- 1.56103 1.56367 1.56897 1.58145 1.58918 Alpha virt. eigenvalues -- 1.59482 1.59911 1.60287 1.61352 1.62337 Alpha virt. eigenvalues -- 1.62612 1.63519 1.64341 1.64927 1.65430 Alpha virt. eigenvalues -- 1.65506 1.66089 1.67684 1.68694 1.69288 Alpha virt. eigenvalues -- 1.69588 1.70421 1.70978 1.72916 1.73671 Alpha virt. eigenvalues -- 1.74137 1.74851 1.75236 1.76367 1.76534 Alpha virt. eigenvalues -- 1.77966 1.78597 1.79891 1.80772 1.82084 Alpha virt. eigenvalues -- 1.82433 1.82755 1.83417 1.84004 1.86120 Alpha virt. eigenvalues -- 1.87237 1.87773 1.89004 1.89340 1.89986 Alpha virt. eigenvalues -- 1.92326 1.93211 1.94590 1.95506 1.95988 Alpha virt. eigenvalues -- 1.97439 1.98891 2.00086 2.01156 2.02059 Alpha virt. eigenvalues -- 2.02565 2.03806 2.05144 2.06135 2.06687 Alpha virt. eigenvalues -- 2.08256 2.09854 2.10616 2.11144 2.12477 Alpha virt. eigenvalues -- 2.12759 2.13872 2.14601 2.14954 2.16785 Alpha virt. eigenvalues -- 2.17374 2.17880 2.19582 2.20362 2.21237 Alpha virt. eigenvalues -- 2.22492 2.23129 2.25236 2.26363 2.28188 Alpha virt. eigenvalues -- 2.28447 2.29200 2.30612 2.32148 2.32879 Alpha virt. eigenvalues -- 2.33850 2.34821 2.36028 2.37656 2.38239 Alpha virt. eigenvalues -- 2.39639 2.41076 2.44100 2.45031 2.46938 Alpha virt. eigenvalues -- 2.47907 2.48449 2.51790 2.52835 2.54103 Alpha virt. eigenvalues -- 2.55427 2.55885 2.57858 2.59894 2.61425 Alpha virt. eigenvalues -- 2.61650 2.64537 2.65900 2.67476 2.69087 Alpha virt. eigenvalues -- 2.70241 2.71859 2.75097 2.75490 2.76416 Alpha virt. eigenvalues -- 2.79434 2.81834 2.83432 2.84950 2.86282 Alpha virt. eigenvalues -- 2.88372 2.90671 2.93866 2.95677 2.97173 Alpha virt. eigenvalues -- 2.97894 3.00428 3.01153 3.02760 3.04906 Alpha virt. eigenvalues -- 3.08057 3.09484 3.11345 3.12758 3.14399 Alpha virt. eigenvalues -- 3.15736 3.17207 3.19589 3.20632 3.21857 Alpha virt. eigenvalues -- 3.24162 3.25247 3.27403 3.28169 3.30536 Alpha virt. eigenvalues -- 3.31534 3.32427 3.33974 3.36281 3.38059 Alpha virt. eigenvalues -- 3.38784 3.39781 3.40365 3.41138 3.42242 Alpha virt. eigenvalues -- 3.43664 3.45363 3.46106 3.46970 3.47225 Alpha virt. eigenvalues -- 3.50221 3.50879 3.53241 3.54009 3.55319 Alpha virt. eigenvalues -- 3.56414 3.57580 3.59063 3.60891 3.62325 Alpha virt. eigenvalues -- 3.63153 3.64049 3.65260 3.65903 3.67541 Alpha virt. eigenvalues -- 3.69013 3.70136 3.71785 3.72854 3.74152 Alpha virt. eigenvalues -- 3.74284 3.76172 3.77865 3.79338 3.80314 Alpha virt. eigenvalues -- 3.81611 3.82163 3.84318 3.84994 3.87830 Alpha virt. eigenvalues -- 3.89404 3.90497 3.92593 3.93596 3.95455 Alpha virt. eigenvalues -- 3.96749 3.97926 4.00420 4.01443 4.01932 Alpha virt. eigenvalues -- 4.02225 4.02549 4.03616 4.05282 4.07347 Alpha virt. eigenvalues -- 4.07510 4.08171 4.09352 4.11503 4.11851 Alpha virt. eigenvalues -- 4.13882 4.14904 4.17575 4.18044 4.21657 Alpha virt. eigenvalues -- 4.22461 4.25947 4.26843 4.27917 4.30218 Alpha virt. eigenvalues -- 4.30697 4.31569 4.32617 4.34842 4.35509 Alpha virt. eigenvalues -- 4.36066 4.37923 4.38737 4.41363 4.43730 Alpha virt. eigenvalues -- 4.45527 4.45796 4.47590 4.48933 4.50019 Alpha virt. eigenvalues -- 4.51235 4.53357 4.53716 4.55956 4.56524 Alpha virt. eigenvalues -- 4.59812 4.61357 4.61914 4.62433 4.64416 Alpha virt. eigenvalues -- 4.64838 4.66269 4.68833 4.69942 4.71399 Alpha virt. eigenvalues -- 4.74136 4.76774 4.78161 4.79143 4.80519 Alpha virt. eigenvalues -- 4.82541 4.85239 4.85474 4.86136 4.88204 Alpha virt. eigenvalues -- 4.91040 4.92918 4.95367 4.96319 4.97573 Alpha virt. eigenvalues -- 4.99103 5.00388 5.00747 5.01131 5.03473 Alpha virt. eigenvalues -- 5.06230 5.06878 5.07551 5.09147 5.10883 Alpha virt. eigenvalues -- 5.12779 5.14499 5.17660 5.18651 5.19090 Alpha virt. eigenvalues -- 5.21176 5.23293 5.24015 5.24771 5.28642 Alpha virt. eigenvalues -- 5.31419 5.31797 5.32830 5.33828 5.36725 Alpha virt. eigenvalues -- 5.38127 5.42622 5.42886 5.45170 5.48096 Alpha virt. eigenvalues -- 5.50318 5.52811 5.53507 5.59248 5.61154 Alpha virt. eigenvalues -- 5.62442 5.65117 5.65955 5.69369 5.75645 Alpha virt. eigenvalues -- 5.77084 5.83716 5.86166 5.89718 5.91344 Alpha virt. eigenvalues -- 5.91638 5.94489 5.96970 5.98210 6.00174 Alpha virt. eigenvalues -- 6.02989 6.04168 6.05219 6.10461 6.14186 Alpha virt. eigenvalues -- 6.20378 6.23523 6.24756 6.29431 6.32732 Alpha virt. eigenvalues -- 6.37285 6.40572 6.44824 6.49403 6.51513 Alpha virt. eigenvalues -- 6.54074 6.55363 6.56468 6.58176 6.60777 Alpha virt. eigenvalues -- 6.62695 6.66093 6.66401 6.67839 6.70578 Alpha virt. eigenvalues -- 6.73150 6.74897 6.76535 6.78128 6.85230 Alpha virt. eigenvalues -- 6.89409 6.93884 6.95200 6.96000 6.97981 Alpha virt. eigenvalues -- 7.00431 7.01032 7.02395 7.05405 7.07293 Alpha virt. eigenvalues -- 7.10157 7.11911 7.14504 7.16729 7.27498 Alpha virt. eigenvalues -- 7.30828 7.32575 7.40764 7.43550 7.46942 Alpha virt. eigenvalues -- 7.49765 7.55381 7.61293 7.62195 7.67869 Alpha virt. eigenvalues -- 7.87852 7.97115 8.03221 8.22621 8.40992 Alpha virt. eigenvalues -- 8.51599 14.37977 15.27665 15.51063 15.74931 Alpha virt. eigenvalues -- 17.11939 17.48740 17.86566 18.96789 19.44277 Beta occ. eigenvalues -- -19.35598 -19.33418 -19.32332 -19.29962 -10.37643 Beta occ. eigenvalues -- -10.37362 -10.31425 -10.29832 -10.28876 -1.27183 Beta occ. eigenvalues -- -1.24056 -1.05077 -0.97395 -0.90464 -0.86584 Beta occ. eigenvalues -- -0.80060 -0.74064 -0.70402 -0.64962 -0.61005 Beta occ. eigenvalues -- -0.59969 -0.57250 -0.55041 -0.54015 -0.52712 Beta occ. eigenvalues -- -0.51572 -0.50353 -0.48927 -0.48214 -0.47158 Beta occ. eigenvalues -- -0.45318 -0.44532 -0.42776 -0.41942 -0.36205 Beta occ. eigenvalues -- -0.33569 Beta virt. eigenvalues -- -0.06418 0.02641 0.03187 0.04012 0.04286 Beta virt. eigenvalues -- 0.05403 0.05483 0.06055 0.06140 0.06677 Beta virt. eigenvalues -- 0.07755 0.08351 0.09255 0.09700 0.10807 Beta virt. eigenvalues -- 0.11131 0.11487 0.11695 0.12387 0.12507 Beta virt. eigenvalues -- 0.12555 0.13226 0.13562 0.14455 0.14642 Beta virt. eigenvalues -- 0.15184 0.15632 0.16016 0.16311 0.16611 Beta virt. eigenvalues -- 0.18190 0.18621 0.19567 0.19833 0.20485 Beta virt. eigenvalues -- 0.20565 0.21055 0.21683 0.22129 0.23085 Beta virt. eigenvalues -- 0.23181 0.23825 0.23934 0.24403 0.24658 Beta virt. eigenvalues -- 0.24891 0.26360 0.26688 0.26885 0.27507 Beta virt. eigenvalues -- 0.28279 0.28457 0.28945 0.29251 0.29747 Beta virt. eigenvalues -- 0.30264 0.30694 0.31434 0.32234 0.32822 Beta virt. eigenvalues -- 0.33045 0.33451 0.33804 0.34560 0.34829 Beta virt. eigenvalues -- 0.35383 0.36392 0.36568 0.37051 0.37718 Beta virt. eigenvalues -- 0.38090 0.38341 0.38952 0.39071 0.39518 Beta virt. eigenvalues -- 0.39794 0.40691 0.41571 0.42003 0.42095 Beta virt. eigenvalues -- 0.42602 0.43351 0.43747 0.44106 0.44746 Beta virt. eigenvalues -- 0.45135 0.45589 0.46144 0.46281 0.47296 Beta virt. eigenvalues -- 0.47468 0.47854 0.48315 0.48934 0.49594 Beta virt. eigenvalues -- 0.49955 0.51137 0.51456 0.51921 0.52440 Beta virt. eigenvalues -- 0.52759 0.53645 0.54114 0.54637 0.55487 Beta virt. eigenvalues -- 0.55973 0.56041 0.56268 0.57028 0.57788 Beta virt. eigenvalues -- 0.58755 0.59449 0.59610 0.60425 0.60733 Beta virt. eigenvalues -- 0.61377 0.61950 0.62524 0.63783 0.64108 Beta virt. eigenvalues -- 0.64939 0.65553 0.66934 0.68094 0.69097 Beta virt. eigenvalues -- 0.70164 0.70805 0.71551 0.72439 0.73208 Beta virt. eigenvalues -- 0.73264 0.74055 0.75357 0.75851 0.76100 Beta virt. eigenvalues -- 0.76967 0.77286 0.78861 0.79226 0.80343 Beta virt. eigenvalues -- 0.80749 0.81133 0.82450 0.82755 0.83473 Beta virt. eigenvalues -- 0.83718 0.84488 0.84898 0.85542 0.86010 Beta virt. eigenvalues -- 0.86971 0.87401 0.87807 0.88073 0.88859 Beta virt. eigenvalues -- 0.89192 0.90218 0.91337 0.91669 0.92204 Beta virt. eigenvalues -- 0.92546 0.93018 0.93623 0.94380 0.94689 Beta virt. eigenvalues -- 0.96042 0.97212 0.97645 0.97918 0.98082 Beta virt. eigenvalues -- 0.98940 0.99280 1.00684 1.01380 1.01634 Beta virt. eigenvalues -- 1.02363 1.03071 1.03440 1.03853 1.04936 Beta virt. eigenvalues -- 1.05380 1.05637 1.06261 1.07338 1.08044 Beta virt. eigenvalues -- 1.09139 1.09488 1.09839 1.10961 1.12069 Beta virt. eigenvalues -- 1.12290 1.13293 1.13407 1.13973 1.14398 Beta virt. eigenvalues -- 1.15200 1.16715 1.16845 1.18324 1.18835 Beta virt. eigenvalues -- 1.20280 1.20321 1.21061 1.22451 1.22738 Beta virt. eigenvalues -- 1.23459 1.23650 1.25341 1.25857 1.26180 Beta virt. eigenvalues -- 1.27278 1.28318 1.28444 1.28568 1.29194 Beta virt. eigenvalues -- 1.30909 1.31337 1.32017 1.32793 1.33834 Beta virt. eigenvalues -- 1.35037 1.35933 1.36294 1.37819 1.38523 Beta virt. eigenvalues -- 1.38985 1.39761 1.40301 1.41769 1.42324 Beta virt. eigenvalues -- 1.43797 1.44698 1.45464 1.46750 1.46935 Beta virt. eigenvalues -- 1.47959 1.48698 1.49449 1.50424 1.50914 Beta virt. eigenvalues -- 1.52041 1.53214 1.53686 1.53794 1.54351 Beta virt. eigenvalues -- 1.55674 1.56177 1.56482 1.56974 1.58182 Beta virt. eigenvalues -- 1.59001 1.59555 1.60024 1.60411 1.61507 Beta virt. eigenvalues -- 1.62452 1.62774 1.63654 1.64555 1.65084 Beta virt. eigenvalues -- 1.65534 1.65720 1.66162 1.67767 1.68858 Beta virt. eigenvalues -- 1.69358 1.69708 1.70646 1.71205 1.73000 Beta virt. eigenvalues -- 1.73781 1.74470 1.74927 1.75320 1.76462 Beta virt. eigenvalues -- 1.76718 1.78072 1.78701 1.80054 1.81028 Beta virt. eigenvalues -- 1.82185 1.82632 1.82847 1.83540 1.84179 Beta virt. eigenvalues -- 1.86241 1.87444 1.87923 1.89150 1.89520 Beta virt. eigenvalues -- 1.90144 1.92482 1.93358 1.94768 1.95607 Beta virt. eigenvalues -- 1.96279 1.97669 1.99153 2.00279 2.01249 Beta virt. eigenvalues -- 2.02220 2.02847 2.03969 2.05304 2.06224 Beta virt. eigenvalues -- 2.07095 2.08399 2.09969 2.10721 2.11226 Beta virt. eigenvalues -- 2.12614 2.12925 2.13985 2.14749 2.15083 Beta virt. eigenvalues -- 2.16903 2.17524 2.18205 2.19825 2.20624 Beta virt. eigenvalues -- 2.21331 2.22677 2.23398 2.25377 2.26684 Beta virt. eigenvalues -- 2.28383 2.28632 2.29454 2.30862 2.32445 Beta virt. eigenvalues -- 2.33081 2.34058 2.35078 2.36262 2.37882 Beta virt. eigenvalues -- 2.38601 2.39869 2.41306 2.44403 2.45338 Beta virt. eigenvalues -- 2.47162 2.48176 2.48647 2.52025 2.53255 Beta virt. eigenvalues -- 2.54312 2.55652 2.56192 2.58234 2.60178 Beta virt. eigenvalues -- 2.61723 2.61926 2.64819 2.66217 2.67781 Beta virt. eigenvalues -- 2.69475 2.70461 2.72134 2.75250 2.75621 Beta virt. eigenvalues -- 2.76670 2.79655 2.82093 2.83780 2.85389 Beta virt. eigenvalues -- 2.86561 2.88746 2.91009 2.94067 2.95991 Beta virt. eigenvalues -- 2.97515 2.98170 3.00683 3.01387 3.03295 Beta virt. eigenvalues -- 3.05382 3.08307 3.09734 3.11684 3.12966 Beta virt. eigenvalues -- 3.14630 3.16197 3.17399 3.19844 3.20949 Beta virt. eigenvalues -- 3.22075 3.24473 3.25602 3.27820 3.28402 Beta virt. eigenvalues -- 3.30703 3.31760 3.32658 3.34264 3.36515 Beta virt. eigenvalues -- 3.38217 3.39058 3.40212 3.40590 3.41450 Beta virt. eigenvalues -- 3.42461 3.43824 3.45565 3.46251 3.47187 Beta virt. eigenvalues -- 3.47320 3.50483 3.51013 3.53471 3.54200 Beta virt. eigenvalues -- 3.55543 3.56625 3.57777 3.59230 3.61152 Beta virt. eigenvalues -- 3.62569 3.63352 3.64261 3.65714 3.66111 Beta virt. eigenvalues -- 3.67775 3.69172 3.70362 3.72029 3.73027 Beta virt. eigenvalues -- 3.74365 3.74473 3.76441 3.78148 3.79497 Beta virt. eigenvalues -- 3.80650 3.81747 3.82569 3.84550 3.85308 Beta virt. eigenvalues -- 3.88086 3.89575 3.90841 3.92918 3.93870 Beta virt. eigenvalues -- 3.95757 3.96912 3.98222 4.00651 4.01693 Beta virt. eigenvalues -- 4.02164 4.02375 4.02852 4.03787 4.05389 Beta virt. eigenvalues -- 4.07648 4.07809 4.08515 4.09881 4.11683 Beta virt. eigenvalues -- 4.12149 4.14104 4.15101 4.17869 4.18367 Beta virt. eigenvalues -- 4.21905 4.22794 4.26140 4.27163 4.28228 Beta virt. eigenvalues -- 4.30491 4.31025 4.31830 4.32857 4.35026 Beta virt. eigenvalues -- 4.36155 4.36400 4.38131 4.38912 4.41770 Beta virt. eigenvalues -- 4.44025 4.45834 4.46001 4.47820 4.49233 Beta virt. eigenvalues -- 4.50263 4.51508 4.53614 4.54009 4.56263 Beta virt. eigenvalues -- 4.56823 4.59974 4.61485 4.62107 4.62648 Beta virt. eigenvalues -- 4.64601 4.65054 4.66542 4.69027 4.70121 Beta virt. eigenvalues -- 4.71553 4.74417 4.76970 4.78360 4.79363 Beta virt. eigenvalues -- 4.80839 4.82782 4.85392 4.85606 4.86331 Beta virt. eigenvalues -- 4.88377 4.91261 4.93171 4.95447 4.96472 Beta virt. eigenvalues -- 4.97780 4.99224 5.00484 5.00917 5.01264 Beta virt. eigenvalues -- 5.03638 5.06406 5.07009 5.07618 5.09280 Beta virt. eigenvalues -- 5.11156 5.12988 5.14723 5.17796 5.18780 Beta virt. eigenvalues -- 5.19207 5.21302 5.23399 5.24135 5.24914 Beta virt. eigenvalues -- 5.28835 5.31700 5.31993 5.32964 5.33976 Beta virt. eigenvalues -- 5.36949 5.38322 5.42779 5.43061 5.45447 Beta virt. eigenvalues -- 5.48229 5.50499 5.53001 5.53633 5.59477 Beta virt. eigenvalues -- 5.61336 5.62575 5.65275 5.66284 5.69685 Beta virt. eigenvalues -- 5.76256 5.77471 5.84003 5.86247 5.89912 Beta virt. eigenvalues -- 5.91493 5.92360 5.94601 5.97031 5.98404 Beta virt. eigenvalues -- 6.00360 6.03218 6.04457 6.05531 6.10720 Beta virt. eigenvalues -- 6.14382 6.21562 6.23926 6.25265 6.29870 Beta virt. eigenvalues -- 6.33270 6.38135 6.40793 6.45478 6.49595 Beta virt. eigenvalues -- 6.51899 6.54261 6.55464 6.56656 6.58824 Beta virt. eigenvalues -- 6.61761 6.63832 6.66765 6.67422 6.68109 Beta virt. eigenvalues -- 6.71147 6.73729 6.76114 6.77632 6.78612 Beta virt. eigenvalues -- 6.86297 6.89916 6.94960 6.96036 6.96552 Beta virt. eigenvalues -- 6.98880 7.01177 7.01711 7.03677 7.06101 Beta virt. eigenvalues -- 7.08773 7.11268 7.13114 7.16133 7.17386 Beta virt. eigenvalues -- 7.28701 7.31952 7.33511 7.41545 7.44172 Beta virt. eigenvalues -- 7.47878 7.50778 7.56539 7.61855 7.63072 Beta virt. eigenvalues -- 7.69164 7.88770 7.98778 8.03559 8.22945 Beta virt. eigenvalues -- 8.41606 8.51870 14.39370 15.27987 15.51432 Beta virt. eigenvalues -- 15.75196 17.12170 17.48782 17.86803 18.96851 Beta virt. eigenvalues -- 19.44641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.310210 0.247791 0.330364 0.605589 -0.329185 -0.261986 2 H 0.247791 0.483139 -0.029809 -0.092088 0.058683 0.050777 3 H 0.330364 -0.029809 0.410238 -0.011390 0.063197 -0.027256 4 H 0.605589 -0.092088 -0.011390 0.591664 -0.142854 -0.097897 5 C -0.329185 0.058683 0.063197 -0.142854 6.592754 0.379864 6 H -0.261986 0.050777 -0.027256 -0.097897 0.379864 1.016184 7 C 0.107452 -0.069254 0.000805 0.021699 -0.403824 -0.321702 8 H -0.070648 -0.027925 -0.003321 0.000388 -0.238639 -0.002439 9 C 0.036117 0.009718 0.008588 0.004169 -0.160192 -0.041923 10 H 0.014176 0.008708 -0.009600 -0.000264 -0.001072 0.016059 11 H -0.003088 -0.010159 -0.005693 0.004369 -0.033570 -0.031565 12 C -0.005888 -0.001507 0.002747 -0.000453 -0.009180 -0.000178 13 H 0.000221 0.000519 -0.000075 -0.000134 0.001771 0.001593 14 H 0.001107 -0.000169 0.000447 0.000218 0.002055 -0.000689 15 H -0.000001 0.000199 -0.000236 0.000070 0.010416 -0.000558 16 O 0.087046 0.002756 -0.007145 0.015123 -0.357688 -0.098203 17 O -0.014091 0.035603 -0.006220 -0.015593 -0.058927 0.033495 18 H 0.008929 -0.002532 0.000933 0.002509 -0.037418 -0.060546 19 O -0.013536 0.000134 0.004625 -0.003128 0.035414 0.023313 20 O 0.006157 0.000517 -0.000700 0.000928 0.047437 0.034372 7 8 9 10 11 12 1 C 0.107452 -0.070648 0.036117 0.014176 -0.003088 -0.005888 2 H -0.069254 -0.027925 0.009718 0.008708 -0.010159 -0.001507 3 H 0.000805 -0.003321 0.008588 -0.009600 -0.005693 0.002747 4 H 0.021699 0.000388 0.004169 -0.000264 0.004369 -0.000453 5 C -0.403824 -0.238639 -0.160192 -0.001072 -0.033570 -0.009180 6 H -0.321702 -0.002439 -0.041923 0.016059 -0.031565 -0.000178 7 C 7.023960 0.229534 -0.746838 -0.208129 0.023456 0.037050 8 H 0.229534 0.734910 -0.110662 -0.032088 0.043511 -0.026159 9 C -0.746838 -0.110662 6.612859 0.516945 0.402972 -0.097455 10 H -0.208129 -0.032088 0.516945 0.531660 -0.083900 -0.035073 11 H 0.023456 0.043511 0.402972 -0.083900 0.584868 -0.068930 12 C 0.037050 -0.026159 -0.097455 -0.035073 -0.068930 6.038275 13 H 0.011241 -0.012323 -0.000875 0.005708 -0.022502 0.382542 14 H -0.032244 -0.006173 -0.036052 -0.004846 -0.010947 0.445281 15 H 0.006015 -0.020404 0.012669 -0.004067 0.003295 0.363769 16 O 0.154929 0.013635 -0.018787 0.002273 -0.007409 0.005662 17 O -0.202103 0.026265 0.034796 0.004992 -0.004554 0.002654 18 H 0.020948 0.007709 0.024155 0.001848 0.002248 -0.001373 19 O -0.399179 0.056852 0.047825 0.003773 -0.030659 0.052072 20 O -0.161525 0.018793 -0.013831 0.004526 -0.011593 -0.011369 13 14 15 16 17 18 1 C 0.000221 0.001107 -0.000001 0.087046 -0.014091 0.008929 2 H 0.000519 -0.000169 0.000199 0.002756 0.035603 -0.002532 3 H -0.000075 0.000447 -0.000236 -0.007145 -0.006220 0.000933 4 H -0.000134 0.000218 0.000070 0.015123 -0.015593 0.002509 5 C 0.001771 0.002055 0.010416 -0.357688 -0.058927 -0.037418 6 H 0.001593 -0.000689 -0.000558 -0.098203 0.033495 -0.060546 7 C 0.011241 -0.032244 0.006015 0.154929 -0.202103 0.020948 8 H -0.012323 -0.006173 -0.020404 0.013635 0.026265 0.007709 9 C -0.000875 -0.036052 0.012669 -0.018787 0.034796 0.024155 10 H 0.005708 -0.004846 -0.004067 0.002273 0.004992 0.001848 11 H -0.022502 -0.010947 0.003295 -0.007409 -0.004554 0.002248 12 C 0.382542 0.445281 0.363769 0.005662 0.002654 -0.001373 13 H 0.346905 -0.001329 0.006917 0.000706 -0.000852 -0.000364 14 H -0.001329 0.396764 -0.000058 0.000365 0.000466 -0.000051 15 H 0.006917 -0.000058 0.372059 -0.001271 -0.004436 -0.000063 16 O 0.000706 0.000365 -0.001271 8.878872 -0.229550 0.030244 17 O -0.000852 0.000466 -0.004436 -0.229550 8.887978 0.017721 18 H -0.000364 -0.000051 -0.000063 0.030244 0.017721 0.596220 19 O -0.014921 0.006796 -0.004502 0.038212 0.018768 0.041299 20 O 0.002601 -0.000753 -0.003257 -0.033144 0.002915 0.083718 19 20 1 C -0.013536 0.006157 2 H 0.000134 0.000517 3 H 0.004625 -0.000700 4 H -0.003128 0.000928 5 C 0.035414 0.047437 6 H 0.023313 0.034372 7 C -0.399179 -0.161525 8 H 0.056852 0.018793 9 C 0.047825 -0.013831 10 H 0.003773 0.004526 11 H -0.030659 -0.011593 12 C 0.052072 -0.011369 13 H -0.014921 0.002601 14 H 0.006796 -0.000753 15 H -0.004502 -0.003257 16 O 0.038212 -0.033144 17 O 0.018768 0.002915 18 H 0.041299 0.083718 19 O 8.967003 -0.305072 20 O -0.305072 8.811424 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014783 -0.002479 -0.001486 0.002270 -0.006702 -0.003624 2 H -0.002479 -0.001903 0.002511 -0.000712 0.002934 -0.000795 3 H -0.001486 0.002511 0.002851 -0.004849 -0.002688 0.003613 4 H 0.002270 -0.000712 -0.004849 0.012769 -0.001799 -0.004179 5 C -0.006702 0.002934 -0.002688 -0.001799 0.003562 0.003239 6 H -0.003624 -0.000795 0.003613 -0.004179 0.003239 0.004189 7 C 0.010977 0.006513 -0.000453 -0.003630 -0.040061 0.007852 8 H 0.000196 -0.001189 -0.001977 0.001558 0.008918 0.000631 9 C -0.001709 -0.000717 0.001106 -0.000228 0.015229 0.000014 10 H -0.001113 -0.001325 0.001174 -0.000435 0.000151 0.000055 11 H 0.000811 0.000812 0.000450 -0.000505 -0.001513 0.001865 12 C -0.000481 -0.000076 -0.000281 0.000119 -0.000762 -0.000030 13 H 0.000068 -0.000022 0.000068 -0.000035 -0.000959 0.000013 14 H -0.000296 -0.000036 -0.000141 0.000095 0.001315 -0.000106 15 H 0.000022 0.000005 0.000016 -0.000077 -0.000441 0.000169 16 O 0.000042 -0.001547 -0.000146 0.003388 -0.003762 -0.001064 17 O -0.001720 -0.001095 0.000020 -0.000082 0.021766 -0.005475 18 H 0.000185 0.000012 0.000007 0.000034 -0.001466 -0.001193 19 O -0.000605 -0.000148 0.000304 0.000094 0.001871 -0.001351 20 O -0.000399 -0.000176 -0.000163 0.000229 0.002251 -0.002228 7 8 9 10 11 12 1 C 0.010977 0.000196 -0.001709 -0.001113 0.000811 -0.000481 2 H 0.006513 -0.001189 -0.000717 -0.001325 0.000812 -0.000076 3 H -0.000453 -0.001977 0.001106 0.001174 0.000450 -0.000281 4 H -0.003630 0.001558 -0.000228 -0.000435 -0.000505 0.000119 5 C -0.040061 0.008918 0.015229 0.000151 -0.001513 -0.000762 6 H 0.007852 0.000631 0.000014 0.000055 0.001865 -0.000030 7 C 0.685213 -0.016968 -0.016879 0.004393 -0.003540 -0.001003 8 H -0.016968 -0.047731 0.004255 0.003465 -0.003676 0.000701 9 C -0.016879 0.004255 -0.038809 -0.007134 0.007711 0.002456 10 H 0.004393 0.003465 -0.007134 -0.003248 0.004183 0.001225 11 H -0.003540 -0.003676 0.007711 0.004183 0.004256 0.002595 12 C -0.001003 0.000701 0.002456 0.001225 0.002595 0.006401 13 H 0.003246 -0.000260 0.000047 -0.000260 0.000868 -0.000087 14 H -0.006367 0.001170 0.001083 0.000771 -0.002345 -0.000841 15 H 0.003799 0.000360 0.001165 -0.000228 0.000755 -0.001133 16 O 0.011142 -0.003401 0.000667 0.000142 0.000233 -0.000400 17 O -0.108057 -0.046310 0.004033 -0.000678 -0.001096 0.001215 18 H 0.009367 0.000350 -0.000741 -0.000151 -0.000003 -0.000062 19 O -0.100764 0.005485 0.010330 0.000033 0.001071 0.001284 20 O 0.008015 0.001422 -0.001866 -0.000320 0.000269 -0.000211 13 14 15 16 17 18 1 C 0.000068 -0.000296 0.000022 0.000042 -0.001720 0.000185 2 H -0.000022 -0.000036 0.000005 -0.001547 -0.001095 0.000012 3 H 0.000068 -0.000141 0.000016 -0.000146 0.000020 0.000007 4 H -0.000035 0.000095 -0.000077 0.003388 -0.000082 0.000034 5 C -0.000959 0.001315 -0.000441 -0.003762 0.021766 -0.001466 6 H 0.000013 -0.000106 0.000169 -0.001064 -0.005475 -0.001193 7 C 0.003246 -0.006367 0.003799 0.011142 -0.108057 0.009367 8 H -0.000260 0.001170 0.000360 -0.003401 -0.046310 0.000350 9 C 0.000047 0.001083 0.001165 0.000667 0.004033 -0.000741 10 H -0.000260 0.000771 -0.000228 0.000142 -0.000678 -0.000151 11 H 0.000868 -0.002345 0.000755 0.000233 -0.001096 -0.000003 12 C -0.000087 -0.000841 -0.001133 -0.000400 0.001215 -0.000062 13 H -0.000240 -0.000580 -0.000424 0.000067 -0.000351 0.000010 14 H -0.000580 0.001854 -0.000250 -0.000125 0.000985 0.000008 15 H -0.000424 -0.000250 0.000391 0.000052 -0.001877 -0.000018 16 O 0.000067 -0.000125 0.000052 0.044973 -0.026672 0.001278 17 O -0.000351 0.000985 -0.001877 -0.026672 0.579118 -0.000893 18 H 0.000010 0.000008 -0.000018 0.001278 -0.000893 -0.001304 19 O -0.000858 0.001131 -0.000738 -0.001012 0.015350 -0.003112 20 O 0.000140 0.000038 0.000150 -0.002316 -0.001161 0.002075 19 20 1 C -0.000605 -0.000399 2 H -0.000148 -0.000176 3 H 0.000304 -0.000163 4 H 0.000094 0.000229 5 C 0.001871 0.002251 6 H -0.001351 -0.002228 7 C -0.100764 0.008015 8 H 0.005485 0.001422 9 C 0.010330 -0.001866 10 H 0.000033 -0.000320 11 H 0.001071 0.000269 12 C 0.001284 -0.000211 13 H -0.000858 0.000140 14 H 0.001131 0.000038 15 H -0.000738 0.000150 16 O -0.001012 -0.002316 17 O 0.015350 -0.001161 18 H -0.003112 0.002075 19 O 0.235975 -0.018632 20 O -0.018632 0.034430 Mulliken charges and spin densities: 1 2 1 C -1.056734 0.008740 2 H 0.334896 0.000566 3 H 0.279501 -0.000063 4 H 0.117076 0.004026 5 C 0.580960 0.001085 6 H 0.389282 0.001593 7 C 0.907712 0.452795 8 H 0.419185 -0.093002 9 C -0.484199 -0.019987 10 H 0.268372 0.000702 11 H 0.259849 0.013203 12 C -1.072488 0.010631 13 H 0.292653 0.000451 14 H 0.239811 -0.002633 15 H 0.263447 0.001698 16 O -0.476625 0.021539 17 O -0.529329 0.427020 18 H 0.263865 0.004385 19 O -0.525089 0.145709 20 O -0.472145 0.021545 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.325262 0.013269 5 C 0.970242 0.002678 7 C 1.326897 0.359792 9 C 0.044022 -0.006082 12 C -0.276577 0.010146 16 O -0.476625 0.021539 17 O -0.529329 0.427020 19 O -0.525089 0.145709 20 O -0.208279 0.025930 Electronic spatial extent (au): = 1266.3603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3155 Y= -3.0606 Z= -1.7099 Tot= 3.7446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3103 YY= -57.1173 ZZ= -56.7653 XY= 1.5037 XZ= -4.4777 YZ= 2.0592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0874 YY= -0.7197 ZZ= -0.3677 XY= 1.5037 XZ= -4.4777 YZ= 2.0592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5384 YYY= -0.3963 ZZZ= -4.1043 XYY= 7.6127 XXY= 1.3021 XXZ= -6.2702 XZZ= -0.9353 YZZ= 1.4129 YYZ= 3.6254 XYZ= 0.2024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.6010 YYYY= -555.4294 ZZZZ= -237.3816 XXXY= 0.6532 XXXZ= -0.5238 YYYX= 8.0102 YYYZ= 2.2879 ZZZX= -1.5004 ZZZY= -3.9162 XXYY= -214.6691 XXZZ= -182.7058 YYZZ= -131.0372 XXYZ= -0.1681 YYXZ= 3.4302 ZZXY= -0.3606 N-N= 5.192193619202D+02 E-N=-2.204768346777D+03 KE= 4.949735611247D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00158 1.77200 0.63230 0.59108 2 H(1) -0.00020 -0.90585 -0.32323 -0.30216 3 H(1) 0.00011 0.49859 0.17791 0.16631 4 H(1) 0.00130 5.81097 2.07350 1.93833 5 C(13) -0.01434 -16.12007 -5.75204 -5.37707 6 H(1) 0.00112 5.02124 1.79170 1.67491 7 C(13) 0.03858 43.37223 15.47629 14.46742 8 H(1) -0.00708 -31.62613 -11.28499 -10.54934 9 C(13) -0.00585 -6.57230 -2.34516 -2.19228 10 H(1) 0.00078 3.48493 1.24351 1.16245 11 H(1) 0.01031 46.08432 16.44403 15.37207 12 C(13) 0.00617 6.93603 2.47495 2.31361 13 H(1) -0.00019 -0.86630 -0.30912 -0.28897 14 H(1) -0.00029 -1.29605 -0.46246 -0.43232 15 H(1) -0.00013 -0.57477 -0.20509 -0.19172 16 O(17) 0.05122 -31.05142 -11.07992 -10.35764 17 O(17) 0.04556 -27.61911 -9.85519 -9.21274 18 H(1) -0.00045 -2.02178 -0.72142 -0.67439 19 O(17) 0.02378 -14.41631 -5.14410 -4.80876 20 O(17) 0.01184 -7.17621 -2.56065 -2.39373 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003999 0.009818 -0.005819 2 Atom -0.003699 0.007269 -0.003570 3 Atom -0.002802 0.004109 -0.001307 4 Atom -0.000153 0.001175 -0.001021 5 Atom 0.085786 -0.048511 -0.037275 6 Atom 0.001228 -0.008330 0.007102 7 Atom -0.253330 -0.229902 0.483232 8 Atom 0.049024 -0.087315 0.038291 9 Atom 0.004225 -0.003585 -0.000641 10 Atom -0.001990 0.007320 -0.005330 11 Atom 0.001051 -0.000778 -0.000273 12 Atom 0.013639 -0.006084 -0.007555 13 Atom 0.006647 -0.003023 -0.003623 14 Atom 0.003409 -0.001267 -0.002142 15 Atom 0.004998 -0.004293 -0.000705 16 Atom 0.075588 0.081343 -0.156931 17 Atom 1.563159 -0.796023 -0.767136 18 Atom 0.000785 0.003163 -0.003948 19 Atom -0.351848 -0.409463 0.761311 20 Atom -0.072816 0.008958 0.063858 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008748 0.000908 0.002137 2 Atom -0.002399 0.000683 0.001874 3 Atom -0.000999 -0.000087 0.004558 4 Atom -0.002906 -0.001945 0.002696 5 Atom -0.005062 0.006137 0.000447 6 Atom -0.001299 -0.005577 -0.002664 7 Atom 0.010838 0.042454 0.139113 8 Atom 0.004103 0.108887 0.000964 9 Atom 0.008713 0.007646 0.005468 10 Atom 0.007330 0.000169 -0.000129 11 Atom 0.005017 0.004264 0.003268 12 Atom -0.001576 -0.004756 0.000751 13 Atom -0.000503 -0.000392 -0.000446 14 Atom 0.002332 -0.000600 -0.000222 15 Atom 0.001559 -0.004501 -0.000676 16 Atom -0.199481 0.009299 0.026504 17 Atom -0.655550 0.686315 -0.174657 18 Atom 0.002001 0.007004 -0.007233 19 Atom -0.000188 -0.242391 0.061479 20 Atom -0.061475 -0.033516 0.134804 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 -1.231 -0.439 -0.411 0.7790 0.4120 -0.4728 1 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4570 0.1432 0.8778 Bcc 0.0142 1.902 0.679 0.634 -0.4294 0.8999 0.0767 Baa -0.0051 -2.704 -0.965 -0.902 0.7351 0.2393 -0.6343 2 H(1) Bbb -0.0030 -1.575 -0.562 -0.525 0.6507 0.0135 0.7592 Bcc 0.0080 4.280 1.527 1.427 -0.1903 0.9708 0.1458 Baa -0.0041 -2.161 -0.771 -0.721 -0.3363 -0.4903 0.8040 3 H(1) Bbb -0.0027 -1.461 -0.521 -0.487 0.9370 -0.0884 0.3380 Bcc 0.0068 3.623 1.293 1.208 -0.0947 0.8670 0.4892 Baa -0.0028 -1.513 -0.540 -0.505 -0.0132 -0.5646 0.8253 4 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.8395 0.4421 0.3159 Bcc 0.0053 2.801 1.000 0.934 -0.5433 0.6970 0.4681 Baa -0.0487 -6.541 -2.334 -2.182 0.0403 0.9974 -0.0605 5 C(13) Bbb -0.0375 -5.037 -1.797 -1.680 -0.0471 0.0623 0.9969 Bcc 0.0863 11.578 4.131 3.862 0.9981 -0.0373 0.0494 Baa -0.0093 -4.974 -1.775 -1.659 0.2398 0.9422 0.2342 6 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.8321 -0.3237 0.4504 Bcc 0.0106 5.660 2.020 1.888 -0.5002 -0.0869 0.8615 Baa -0.2588 -34.722 -12.390 -11.582 -0.6900 0.7175 -0.0950 7 C(13) Bbb -0.2532 -33.971 -12.122 -11.331 0.7215 0.6716 -0.1685 Bcc 0.5119 68.693 24.511 22.913 0.0570 0.1848 0.9811 Baa -0.0876 -46.726 -16.673 -15.586 -0.0767 0.9953 0.0588 8 H(1) Bbb -0.0652 -34.765 -12.405 -11.596 -0.6852 -0.0954 0.7221 Bcc 0.1527 81.491 29.078 27.182 0.7243 0.0151 0.6893 Baa -0.0093 -1.245 -0.444 -0.415 -0.4958 0.8618 -0.1067 9 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 -0.4868 -0.1741 0.8560 Bcc 0.0154 2.063 0.736 0.688 0.7191 0.4764 0.5059 Baa -0.0061 -3.243 -1.157 -1.082 0.8434 -0.4640 -0.2708 10 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.2382 -0.1288 0.9626 Bcc 0.0113 6.055 2.161 2.020 0.4816 0.8764 -0.0019 Baa -0.0050 -2.662 -0.950 -0.888 -0.6818 0.7223 0.1159 11 H(1) Bbb -0.0035 -1.882 -0.671 -0.628 -0.3140 -0.4321 0.8454 Bcc 0.0085 4.544 1.621 1.516 0.6607 0.5400 0.5213 Baa -0.0086 -1.159 -0.414 -0.387 0.1949 -0.1638 0.9671 12 C(13) Bbb -0.0062 -0.826 -0.295 -0.276 0.1128 0.9832 0.1438 Bcc 0.0148 1.985 0.708 0.662 0.9743 -0.0811 -0.2101 Baa -0.0039 -2.077 -0.741 -0.693 0.0554 0.4806 0.8752 13 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.0266 0.8755 -0.4824 Bcc 0.0067 3.567 1.273 1.190 0.9981 -0.0500 -0.0358 Baa -0.0022 -1.198 -0.427 -0.400 -0.3749 0.7803 -0.5006 14 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 -0.1147 0.4968 0.8603 Bcc 0.0044 2.366 0.844 0.789 0.9199 0.3800 -0.0967 Baa -0.0045 -2.428 -0.866 -0.810 -0.1765 0.9837 -0.0337 15 H(1) Bbb -0.0032 -1.688 -0.602 -0.563 0.4631 0.1132 0.8790 Bcc 0.0077 4.116 1.469 1.373 0.8685 0.1396 -0.4756 Baa -0.1702 12.317 4.395 4.108 -0.3078 -0.3378 0.8895 16 O(17) Bbb -0.1081 7.822 2.791 2.609 0.6440 0.6143 0.4561 Bcc 0.2783 -20.139 -7.186 -6.718 -0.7004 0.7132 0.0285 Baa -0.9667 69.947 24.959 23.332 0.3005 0.9276 -0.2218 17 O(17) Bbb -0.9531 68.964 24.608 23.004 -0.1827 0.2842 0.9412 Bcc 1.9197 -138.911 -49.567 -46.336 0.9361 -0.2424 0.2549 Baa -0.0123 -6.546 -2.336 -2.183 -0.4779 0.4228 0.7699 18 H(1) Bbb 0.0038 2.011 0.717 0.671 0.7924 0.5858 0.1702 Bcc 0.0085 4.535 1.618 1.513 -0.3790 0.6914 -0.6150 Baa -0.4207 30.442 10.863 10.154 -0.5375 0.8292 -0.1534 19 O(17) Bbb -0.3941 28.513 10.174 9.511 0.8184 0.5568 0.1421 Bcc 0.8148 -58.956 -21.037 -19.666 -0.2032 0.0491 0.9779 Baa -0.1214 8.787 3.135 2.931 0.6037 0.6927 -0.3947 20 O(17) Bbb -0.0687 4.970 1.773 1.658 0.7598 -0.3499 0.5480 Bcc 0.1901 -13.757 -4.909 -4.589 -0.2415 0.6307 0.7375 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.2278535726,-1.9234135889,-0.6090242654\H,1.0479413993, -2.3480667584,0.376647281\H,0.5696660111,-2.4045113291,-1.3314983356\H ,2.2582507963,-2.1307505494,-0.8920882031\C,1.012558116,-0.4261680177, -0.6021419873\H,1.2319056334,0.0099123317,-1.5790194928\C,-0.388327455 1,0.0234000971,-0.1067329093\H,0.1009445836,0.0735691241,1.0998896559\ C,-1.5705023288,-0.9045004036,-0.2141296035\H,-1.2664440471,-1.8714016 392,0.183701063\H,-1.8064515017,-1.0576468326,-1.2719814154\C,-2.80247 32058,-0.4042666979,0.5331388903\H,-3.1641148872,0.5346314566,0.119967 5064\H,-3.6041674137,-1.1382591007,0.4679441322\H,-2.5745288209,-0.243 4109648,1.587083366\O,1.8832276779,0.2430419116,0.314134768\O,1.319379 7669,0.0159470099,1.576184751\H,0.9973777245,1.8153439121,-0.024805272 9\O,-0.7741620182,1.261557562,-0.52606283\O,0.2321653966,2.2592984772, -0.4384510985\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8102931\S2=0 .759295\S2-1=0.\S2A=0.750044\RMSD=8.185e-09\RMSF=2.470e-06\Dipole=-0.5 294239,-1.193497,-0.682411\Quadrupole=0.8704334,-0.5816653,-0.2887682, 1.1116522,-3.2970645,1.5772044\PG=C01 [X(C5H11O4)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 5 days 12 hours 9 minutes 49.2 seconds. File lengths (MBytes): RWF= 1344 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:16:56 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.2278535726,-1.9234135889,-0.6090242654 H,0,1.0479413993,-2.3480667584,0.376647281 H,0,0.5696660111,-2.4045113291,-1.3314983356 H,0,2.2582507963,-2.1307505494,-0.8920882031 C,0,1.012558116,-0.4261680177,-0.6021419873 H,0,1.2319056334,0.0099123317,-1.5790194928 C,0,-0.3883274551,0.0234000971,-0.1067329093 H,0,0.1009445836,0.0735691241,1.0998896559 C,0,-1.5705023288,-0.9045004036,-0.2141296035 H,0,-1.2664440471,-1.8714016392,0.183701063 H,0,-1.8064515017,-1.0576468326,-1.2719814154 C,0,-2.8024732058,-0.4042666979,0.5331388903 H,0,-3.1641148872,0.5346314566,0.1199675064 H,0,-3.6041674137,-1.1382591007,0.4679441322 H,0,-2.5745288209,-0.2434109648,1.587083366 O,0,1.8832276779,0.2430419116,0.314134768 O,0,1.3193797669,0.0159470099,1.576184751 H,0,0.9973777245,1.8153439121,-0.0248052729 O,0,-0.7741620182,1.261557562,-0.52606283 O,0,0.2321653966,2.2592984772,-0.4384510985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5127 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5524 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4302 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.303 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.363 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.3095 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5253 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9766 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4198 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1772 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5246 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0139 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3829 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7423 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.9324 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2597 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.6155 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 112.2974 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.5531 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.3058 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.0871 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 88.1561 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.4602 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 114.8558 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.6028 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.8679 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.3858 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.197 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.5618 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.916 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.3814 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.801 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7417 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.1974 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.4419 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1371 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.6791 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.3204 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0217 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1353 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.8508 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.2751 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.7553 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 105.1912 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.6584 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -55.9979 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 59.9037 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.891 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.4528 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.6457 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.214 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -175.4422 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.5407 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 90.1439 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -25.1447 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -157.6543 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -143.1479 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 101.5635 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -30.9462 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -31.5187 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -146.8073 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 80.6831 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -77.3192 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 161.4465 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 45.9252 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 11.387 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 133.7987 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -104.5769 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 48.4104 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -66.99 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 169.9321 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -53.3843 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -168.7847 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 68.1374 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -176.4077 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 68.1919 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -54.886 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -44.0318 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 53.9378 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 178.0045 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 14.8546 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.9348 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -176.82 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -57.2977 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -176.7727 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -56.5275 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 62.9948 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -59.4346 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 60.8106 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) -179.6671 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -35.2177 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -3.4318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227854 -1.923414 -0.609024 2 1 0 1.047941 -2.348067 0.376647 3 1 0 0.569666 -2.404511 -1.331498 4 1 0 2.258251 -2.130751 -0.892088 5 6 0 1.012558 -0.426168 -0.602142 6 1 0 1.231906 0.009912 -1.579019 7 6 0 -0.388327 0.023400 -0.106733 8 1 0 0.100945 0.073569 1.099890 9 6 0 -1.570502 -0.904500 -0.214130 10 1 0 -1.266444 -1.871402 0.183701 11 1 0 -1.806452 -1.057647 -1.271981 12 6 0 -2.802473 -0.404267 0.533139 13 1 0 -3.164115 0.534631 0.119968 14 1 0 -3.604167 -1.138259 0.467944 15 1 0 -2.574529 -0.243411 1.587083 16 8 0 1.883228 0.243042 0.314135 17 8 0 1.319380 0.015947 1.576185 18 1 0 0.997378 1.815344 -0.024805 19 8 0 -0.774162 1.261558 -0.526063 20 8 0 0.232165 2.259298 -0.438451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.089328 1.774738 0.000000 4 H 1.088500 1.766852 1.766167 0.000000 5 C 1.512661 2.157076 2.154520 2.131061 0.000000 6 H 2.163020 3.068964 2.515804 2.471375 1.092048 7 C 2.579616 2.814317 2.883150 3.501646 1.552425 8 H 2.859764 2.698926 3.503174 3.671644 1.994414 9 C 3.004151 3.047810 2.842335 4.077091 2.655477 10 H 2.617755 2.370826 2.439536 3.694328 2.810712 11 H 3.224294 3.539876 2.731944 4.221099 2.965513 12 C 4.455993 4.316079 4.341563 5.533800 3.980428 13 H 5.085548 5.110504 4.968544 6.126220 4.346168 14 H 5.012460 4.807711 4.718291 6.099400 4.792318 15 H 4.701426 4.360851 4.803586 5.750139 4.206341 16 O 2.444436 2.723133 3.382764 2.688960 1.430199 17 O 2.923121 2.664795 3.856852 3.403257 2.243817 18 H 3.791139 4.183026 4.438194 4.232451 2.314719 19 O 3.762843 4.142986 3.986811 4.564784 2.458978 20 O 4.302972 4.749494 4.760521 4.856268 2.801346 6 7 8 9 10 6 H 0.000000 7 C 2.189284 0.000000 8 H 2.908553 1.303013 0.000000 9 C 3.248471 1.506675 2.340299 0.000000 10 H 3.590025 2.108486 2.547953 1.088861 0.000000 11 H 3.235053 2.130151 3.247088 1.094612 1.752945 12 C 4.572633 2.533858 2.996559 1.525253 2.152667 13 H 4.742034 2.831563 3.439977 2.173091 3.064998 14 H 5.375496 3.467179 3.949144 2.157698 2.466423 15 H 4.957552 2.778431 2.737881 2.165520 2.516132 16 O 2.015590 2.320632 1.955164 3.677522 3.795829 17 O 3.156422 2.397610 1.309489 3.521912 3.491072 18 H 2.393777 2.266705 2.258829 3.745318 4.331334 19 O 2.588366 1.362989 2.195643 2.328791 3.249852 20 O 2.712953 2.343990 2.676028 3.648226 4.437971 11 12 13 14 15 11 H 0.000000 12 C 2.162735 0.000000 13 H 2.513190 1.087670 0.000000 14 H 2.503122 1.088903 1.764454 0.000000 15 H 3.070370 1.090244 1.762212 1.764478 0.000000 16 O 4.221527 4.735268 5.059485 5.660667 4.661398 17 O 4.362966 4.272493 4.742502 5.177036 3.902552 18 H 4.203687 4.435858 4.356513 5.490063 4.426644 19 O 2.645888 2.830358 2.580243 3.841367 3.157790 20 O 3.981565 4.153023 3.849809 5.204075 4.271285 16 17 18 19 20 16 O 0.000000 17 O 1.400809 0.000000 18 H 1.836231 2.429955 0.000000 19 O 2.967326 3.217749 1.922574 0.000000 20 O 2.712505 3.205217 0.976600 1.419809 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249840 -1.906636 -0.606151 2 1 0 1.080320 -2.327740 0.382880 3 1 0 0.594221 -2.400317 -1.322445 4 1 0 2.281363 -2.102499 -0.893258 5 6 0 1.015491 -0.412239 -0.606882 6 1 0 1.224341 0.020845 -1.587387 7 6 0 -0.388509 0.022363 -0.106954 8 1 0 0.106145 0.085855 1.096843 9 6 0 -1.559270 -0.921130 -0.202916 10 1 0 -1.240901 -1.881724 0.198977 11 1 0 -1.798563 -1.083488 -1.258641 12 6 0 -2.793752 -0.432235 0.547707 13 1 0 -3.169419 0.499536 0.130930 14 1 0 -3.586331 -1.176746 0.490876 15 1 0 -2.562582 -0.262292 1.599520 16 8 0 1.882146 0.273382 0.301030 17 8 0 1.327596 0.046555 1.567241 18 1 0 0.974610 1.832256 -0.042527 19 8 0 -0.792217 1.253019 -0.531507 20 8 0 0.201724 2.263991 -0.454839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9167415 1.3761644 1.0383408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2316428004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2193619202 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts105.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 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810293053 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.83336405D+02 **** Warning!!: The largest beta MO coefficient is 0.82477373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.92D+01 2.92D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D+01 5.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-01 1.51D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-02 1.51D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-04 1.41D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-06 1.74D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-08 1.45D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.08D-10 1.48D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.94D-12 1.62D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.44D-14 1.68D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-15 3.12D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.37D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 88.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36046 -19.33528 -19.32408 -19.31081 -10.38164 Alpha occ. eigenvalues -- -10.37406 -10.31406 -10.29839 -10.28891 -1.27945 Alpha occ. eigenvalues -- -1.25145 -1.05694 -0.99330 -0.91073 -0.86940 Alpha occ. eigenvalues -- -0.80836 -0.74385 -0.70804 -0.66530 -0.62191 Alpha occ. eigenvalues -- -0.60619 -0.57873 -0.56070 -0.55007 -0.53340 Alpha occ. eigenvalues -- -0.52265 -0.50703 -0.49228 -0.48811 -0.47807 Alpha occ. eigenvalues -- -0.45924 -0.45218 -0.44052 -0.42949 -0.39369 Alpha occ. eigenvalues -- -0.35216 -0.31444 Alpha virt. eigenvalues -- 0.02540 0.03149 0.03909 0.04213 0.05348 Alpha virt. eigenvalues -- 0.05409 0.05966 0.06050 0.06605 0.07629 Alpha virt. eigenvalues -- 0.08211 0.09077 0.09543 0.10732 0.10985 Alpha virt. eigenvalues -- 0.11369 0.11620 0.12181 0.12437 0.12487 Alpha virt. eigenvalues -- 0.13015 0.13429 0.14408 0.14496 0.15109 Alpha virt. eigenvalues -- 0.15413 0.15961 0.16225 0.16493 0.17993 Alpha virt. eigenvalues -- 0.18563 0.19347 0.19463 0.20287 0.20405 Alpha virt. eigenvalues -- 0.20965 0.21451 0.21940 0.22867 0.23093 Alpha virt. eigenvalues -- 0.23700 0.23772 0.24173 0.24549 0.24710 Alpha virt. eigenvalues -- 0.26214 0.26404 0.26790 0.27339 0.28206 Alpha virt. eigenvalues -- 0.28351 0.28712 0.28956 0.29637 0.30163 Alpha virt. eigenvalues -- 0.30537 0.31264 0.32085 0.32514 0.32947 Alpha virt. eigenvalues -- 0.33342 0.33748 0.34242 0.34705 0.35121 Alpha virt. eigenvalues -- 0.36261 0.36434 0.36920 0.37544 0.38012 Alpha virt. eigenvalues -- 0.38258 0.38717 0.38902 0.39297 0.39700 Alpha virt. eigenvalues -- 0.40618 0.41514 0.41917 0.42030 0.42541 Alpha virt. eigenvalues -- 0.43263 0.43554 0.44012 0.44692 0.45014 Alpha virt. eigenvalues -- 0.45482 0.46052 0.46194 0.47105 0.47427 Alpha virt. eigenvalues -- 0.47689 0.48253 0.48862 0.49449 0.49814 Alpha virt. eigenvalues -- 0.51039 0.51322 0.51802 0.52331 0.52687 Alpha virt. eigenvalues -- 0.53516 0.53976 0.54436 0.55344 0.55731 Alpha virt. eigenvalues -- 0.55932 0.56156 0.56960 0.57675 0.58687 Alpha virt. eigenvalues -- 0.59328 0.59495 0.60308 0.60612 0.61329 Alpha virt. eigenvalues -- 0.61861 0.62412 0.63692 0.63988 0.64858 Alpha virt. eigenvalues -- 0.65474 0.66855 0.67969 0.69006 0.70082 Alpha virt. eigenvalues -- 0.70725 0.71444 0.72299 0.73066 0.73176 Alpha virt. eigenvalues -- 0.73916 0.75255 0.75745 0.76029 0.76873 Alpha virt. eigenvalues -- 0.77081 0.78806 0.79181 0.80256 0.80685 Alpha virt. eigenvalues -- 0.81066 0.82380 0.82687 0.83366 0.83603 Alpha virt. eigenvalues -- 0.84298 0.84832 0.85465 0.85911 0.86874 Alpha virt. eigenvalues -- 0.87296 0.87730 0.87964 0.88774 0.89113 Alpha virt. eigenvalues -- 0.90113 0.91204 0.91621 0.92118 0.92486 Alpha virt. eigenvalues -- 0.92873 0.93563 0.94287 0.94563 0.95940 Alpha virt. eigenvalues -- 0.97130 0.97518 0.97860 0.97966 0.98852 Alpha virt. eigenvalues -- 0.99204 1.00616 1.01232 1.01525 1.02303 Alpha virt. eigenvalues -- 1.02984 1.03333 1.03648 1.04859 1.05115 Alpha virt. eigenvalues -- 1.05484 1.06197 1.07224 1.07949 1.09070 Alpha virt. eigenvalues -- 1.09413 1.09756 1.10911 1.11941 1.12182 Alpha virt. eigenvalues -- 1.13193 1.13339 1.13894 1.14336 1.15090 Alpha virt. eigenvalues -- 1.16659 1.16752 1.18231 1.18735 1.20193 Alpha virt. eigenvalues -- 1.20278 1.21007 1.22394 1.22670 1.23395 Alpha virt. eigenvalues -- 1.23587 1.25251 1.25785 1.26098 1.27238 Alpha virt. eigenvalues -- 1.28238 1.28358 1.28468 1.29144 1.30798 Alpha virt. eigenvalues -- 1.31254 1.31917 1.32656 1.33759 1.34902 Alpha virt. eigenvalues -- 1.35869 1.36190 1.37657 1.38379 1.38885 Alpha virt. eigenvalues -- 1.39674 1.40201 1.41646 1.42080 1.43715 Alpha virt. eigenvalues -- 1.44607 1.45388 1.46572 1.46803 1.47852 Alpha virt. eigenvalues -- 1.48606 1.49390 1.50281 1.50817 1.51946 Alpha virt. eigenvalues -- 1.53085 1.53555 1.53721 1.54254 1.55518 Alpha virt. eigenvalues -- 1.56103 1.56367 1.56897 1.58145 1.58918 Alpha virt. eigenvalues -- 1.59482 1.59911 1.60287 1.61352 1.62337 Alpha virt. eigenvalues -- 1.62612 1.63519 1.64341 1.64927 1.65430 Alpha virt. eigenvalues -- 1.65506 1.66089 1.67684 1.68694 1.69288 Alpha virt. eigenvalues -- 1.69588 1.70421 1.70978 1.72916 1.73671 Alpha virt. eigenvalues -- 1.74137 1.74851 1.75236 1.76367 1.76534 Alpha virt. eigenvalues -- 1.77966 1.78597 1.79891 1.80772 1.82084 Alpha virt. eigenvalues -- 1.82433 1.82755 1.83417 1.84004 1.86120 Alpha virt. eigenvalues -- 1.87237 1.87773 1.89004 1.89340 1.89986 Alpha virt. eigenvalues -- 1.92326 1.93211 1.94590 1.95506 1.95988 Alpha virt. eigenvalues -- 1.97439 1.98891 2.00086 2.01156 2.02059 Alpha virt. eigenvalues -- 2.02565 2.03806 2.05144 2.06135 2.06687 Alpha virt. eigenvalues -- 2.08256 2.09854 2.10616 2.11144 2.12477 Alpha virt. eigenvalues -- 2.12759 2.13872 2.14601 2.14954 2.16785 Alpha virt. eigenvalues -- 2.17374 2.17880 2.19582 2.20362 2.21237 Alpha virt. eigenvalues -- 2.22492 2.23129 2.25236 2.26363 2.28188 Alpha virt. eigenvalues -- 2.28447 2.29200 2.30612 2.32148 2.32879 Alpha virt. eigenvalues -- 2.33850 2.34821 2.36028 2.37656 2.38239 Alpha virt. eigenvalues -- 2.39639 2.41076 2.44100 2.45031 2.46938 Alpha virt. eigenvalues -- 2.47907 2.48449 2.51790 2.52835 2.54103 Alpha virt. eigenvalues -- 2.55427 2.55885 2.57858 2.59894 2.61425 Alpha virt. eigenvalues -- 2.61650 2.64537 2.65900 2.67476 2.69087 Alpha virt. eigenvalues -- 2.70241 2.71859 2.75097 2.75490 2.76416 Alpha virt. eigenvalues -- 2.79434 2.81834 2.83432 2.84950 2.86282 Alpha virt. eigenvalues -- 2.88372 2.90671 2.93866 2.95677 2.97173 Alpha virt. eigenvalues -- 2.97894 3.00428 3.01153 3.02760 3.04906 Alpha virt. eigenvalues -- 3.08057 3.09484 3.11345 3.12758 3.14399 Alpha virt. eigenvalues -- 3.15736 3.17207 3.19589 3.20632 3.21857 Alpha virt. eigenvalues -- 3.24162 3.25247 3.27403 3.28169 3.30536 Alpha virt. eigenvalues -- 3.31534 3.32427 3.33974 3.36281 3.38059 Alpha virt. eigenvalues -- 3.38784 3.39781 3.40365 3.41138 3.42242 Alpha virt. eigenvalues -- 3.43664 3.45363 3.46106 3.46970 3.47225 Alpha virt. eigenvalues -- 3.50221 3.50879 3.53241 3.54009 3.55319 Alpha virt. eigenvalues -- 3.56414 3.57580 3.59063 3.60891 3.62325 Alpha virt. eigenvalues -- 3.63153 3.64049 3.65260 3.65903 3.67541 Alpha virt. eigenvalues -- 3.69013 3.70136 3.71785 3.72854 3.74152 Alpha virt. eigenvalues -- 3.74284 3.76172 3.77865 3.79338 3.80314 Alpha virt. eigenvalues -- 3.81611 3.82163 3.84318 3.84994 3.87830 Alpha virt. eigenvalues -- 3.89404 3.90497 3.92593 3.93596 3.95455 Alpha virt. eigenvalues -- 3.96749 3.97926 4.00420 4.01443 4.01932 Alpha virt. eigenvalues -- 4.02225 4.02549 4.03616 4.05282 4.07347 Alpha virt. eigenvalues -- 4.07510 4.08171 4.09352 4.11503 4.11851 Alpha virt. eigenvalues -- 4.13882 4.14904 4.17575 4.18044 4.21657 Alpha virt. eigenvalues -- 4.22461 4.25947 4.26843 4.27917 4.30218 Alpha virt. eigenvalues -- 4.30697 4.31569 4.32617 4.34842 4.35509 Alpha virt. eigenvalues -- 4.36066 4.37923 4.38737 4.41363 4.43730 Alpha virt. eigenvalues -- 4.45527 4.45796 4.47590 4.48933 4.50019 Alpha virt. eigenvalues -- 4.51235 4.53357 4.53716 4.55956 4.56524 Alpha virt. eigenvalues -- 4.59812 4.61357 4.61914 4.62433 4.64416 Alpha virt. eigenvalues -- 4.64838 4.66269 4.68833 4.69942 4.71399 Alpha virt. eigenvalues -- 4.74136 4.76774 4.78161 4.79143 4.80519 Alpha virt. eigenvalues -- 4.82541 4.85239 4.85474 4.86136 4.88204 Alpha virt. eigenvalues -- 4.91040 4.92918 4.95367 4.96319 4.97573 Alpha virt. eigenvalues -- 4.99103 5.00388 5.00747 5.01131 5.03473 Alpha virt. eigenvalues -- 5.06230 5.06878 5.07551 5.09147 5.10883 Alpha virt. eigenvalues -- 5.12779 5.14499 5.17660 5.18651 5.19090 Alpha virt. eigenvalues -- 5.21176 5.23293 5.24015 5.24771 5.28642 Alpha virt. eigenvalues -- 5.31419 5.31797 5.32830 5.33828 5.36725 Alpha virt. eigenvalues -- 5.38127 5.42622 5.42886 5.45170 5.48096 Alpha virt. eigenvalues -- 5.50318 5.52811 5.53507 5.59248 5.61154 Alpha virt. eigenvalues -- 5.62442 5.65117 5.65955 5.69369 5.75645 Alpha virt. eigenvalues -- 5.77084 5.83716 5.86166 5.89718 5.91344 Alpha virt. eigenvalues -- 5.91638 5.94489 5.96970 5.98210 6.00174 Alpha virt. eigenvalues -- 6.02989 6.04168 6.05219 6.10461 6.14186 Alpha virt. eigenvalues -- 6.20378 6.23523 6.24757 6.29431 6.32732 Alpha virt. eigenvalues -- 6.37285 6.40572 6.44824 6.49403 6.51513 Alpha virt. eigenvalues -- 6.54074 6.55363 6.56468 6.58176 6.60777 Alpha virt. eigenvalues -- 6.62695 6.66093 6.66401 6.67839 6.70578 Alpha virt. eigenvalues -- 6.73150 6.74897 6.76535 6.78128 6.85230 Alpha virt. eigenvalues -- 6.89409 6.93884 6.95200 6.96000 6.97981 Alpha virt. eigenvalues -- 7.00431 7.01032 7.02395 7.05405 7.07293 Alpha virt. eigenvalues -- 7.10157 7.11911 7.14504 7.16729 7.27498 Alpha virt. eigenvalues -- 7.30828 7.32575 7.40764 7.43550 7.46942 Alpha virt. eigenvalues -- 7.49765 7.55381 7.61293 7.62195 7.67869 Alpha virt. eigenvalues -- 7.87852 7.97115 8.03221 8.22621 8.40992 Alpha virt. eigenvalues -- 8.51599 14.37977 15.27664 15.51063 15.74931 Alpha virt. eigenvalues -- 17.11939 17.48740 17.86566 18.96789 19.44277 Beta occ. eigenvalues -- -19.35598 -19.33418 -19.32332 -19.29962 -10.37643 Beta occ. eigenvalues -- -10.37362 -10.31425 -10.29832 -10.28876 -1.27183 Beta occ. eigenvalues -- -1.24056 -1.05077 -0.97395 -0.90464 -0.86584 Beta occ. eigenvalues -- -0.80060 -0.74064 -0.70402 -0.64962 -0.61005 Beta occ. eigenvalues -- -0.59969 -0.57250 -0.55041 -0.54015 -0.52712 Beta occ. eigenvalues -- -0.51572 -0.50353 -0.48927 -0.48214 -0.47158 Beta occ. eigenvalues -- -0.45318 -0.44532 -0.42776 -0.41942 -0.36205 Beta occ. eigenvalues -- -0.33569 Beta virt. eigenvalues -- -0.06418 0.02641 0.03187 0.04012 0.04286 Beta virt. eigenvalues -- 0.05403 0.05483 0.06055 0.06140 0.06677 Beta virt. eigenvalues -- 0.07755 0.08351 0.09255 0.09700 0.10807 Beta virt. eigenvalues -- 0.11131 0.11487 0.11695 0.12387 0.12507 Beta virt. eigenvalues -- 0.12555 0.13226 0.13562 0.14455 0.14642 Beta virt. eigenvalues -- 0.15184 0.15632 0.16016 0.16311 0.16611 Beta virt. eigenvalues -- 0.18190 0.18621 0.19567 0.19833 0.20485 Beta virt. eigenvalues -- 0.20565 0.21055 0.21683 0.22129 0.23085 Beta virt. eigenvalues -- 0.23181 0.23825 0.23934 0.24403 0.24658 Beta virt. eigenvalues -- 0.24891 0.26360 0.26688 0.26885 0.27507 Beta virt. eigenvalues -- 0.28279 0.28457 0.28945 0.29251 0.29747 Beta virt. eigenvalues -- 0.30264 0.30694 0.31434 0.32234 0.32822 Beta virt. eigenvalues -- 0.33045 0.33451 0.33804 0.34560 0.34829 Beta virt. eigenvalues -- 0.35383 0.36392 0.36568 0.37051 0.37718 Beta virt. eigenvalues -- 0.38090 0.38341 0.38952 0.39071 0.39518 Beta virt. eigenvalues -- 0.39794 0.40691 0.41571 0.42003 0.42095 Beta virt. eigenvalues -- 0.42602 0.43351 0.43747 0.44106 0.44746 Beta virt. eigenvalues -- 0.45135 0.45589 0.46144 0.46281 0.47296 Beta virt. eigenvalues -- 0.47468 0.47854 0.48315 0.48934 0.49594 Beta virt. eigenvalues -- 0.49955 0.51137 0.51456 0.51921 0.52440 Beta virt. eigenvalues -- 0.52759 0.53645 0.54114 0.54637 0.55487 Beta virt. eigenvalues -- 0.55973 0.56041 0.56268 0.57028 0.57787 Beta virt. eigenvalues -- 0.58755 0.59449 0.59610 0.60425 0.60733 Beta virt. eigenvalues -- 0.61377 0.61950 0.62524 0.63783 0.64108 Beta virt. eigenvalues -- 0.64939 0.65553 0.66934 0.68094 0.69097 Beta virt. eigenvalues -- 0.70164 0.70805 0.71551 0.72439 0.73208 Beta virt. eigenvalues -- 0.73264 0.74055 0.75357 0.75851 0.76100 Beta virt. eigenvalues -- 0.76967 0.77286 0.78861 0.79226 0.80343 Beta virt. eigenvalues -- 0.80749 0.81133 0.82450 0.82755 0.83473 Beta virt. eigenvalues -- 0.83718 0.84488 0.84898 0.85542 0.86010 Beta virt. eigenvalues -- 0.86971 0.87401 0.87807 0.88073 0.88859 Beta virt. eigenvalues -- 0.89192 0.90218 0.91337 0.91669 0.92204 Beta virt. eigenvalues -- 0.92546 0.93018 0.93623 0.94380 0.94689 Beta virt. eigenvalues -- 0.96042 0.97212 0.97645 0.97918 0.98082 Beta virt. eigenvalues -- 0.98940 0.99280 1.00684 1.01380 1.01634 Beta virt. eigenvalues -- 1.02363 1.03071 1.03440 1.03853 1.04936 Beta virt. eigenvalues -- 1.05380 1.05637 1.06261 1.07338 1.08044 Beta virt. eigenvalues -- 1.09139 1.09488 1.09839 1.10961 1.12069 Beta virt. eigenvalues -- 1.12290 1.13293 1.13407 1.13973 1.14398 Beta virt. eigenvalues -- 1.15200 1.16715 1.16845 1.18324 1.18835 Beta virt. eigenvalues -- 1.20280 1.20321 1.21061 1.22451 1.22738 Beta virt. eigenvalues -- 1.23459 1.23650 1.25341 1.25857 1.26180 Beta virt. eigenvalues -- 1.27278 1.28318 1.28444 1.28568 1.29194 Beta virt. eigenvalues -- 1.30909 1.31337 1.32017 1.32793 1.33834 Beta virt. eigenvalues -- 1.35037 1.35933 1.36294 1.37819 1.38523 Beta virt. eigenvalues -- 1.38985 1.39761 1.40301 1.41769 1.42324 Beta virt. eigenvalues -- 1.43797 1.44698 1.45464 1.46750 1.46935 Beta virt. eigenvalues -- 1.47959 1.48698 1.49449 1.50424 1.50914 Beta virt. eigenvalues -- 1.52041 1.53214 1.53686 1.53794 1.54351 Beta virt. eigenvalues -- 1.55674 1.56177 1.56482 1.56974 1.58182 Beta virt. eigenvalues -- 1.59001 1.59555 1.60024 1.60411 1.61507 Beta virt. eigenvalues -- 1.62452 1.62774 1.63654 1.64555 1.65084 Beta virt. eigenvalues -- 1.65534 1.65720 1.66162 1.67767 1.68858 Beta virt. eigenvalues -- 1.69358 1.69708 1.70646 1.71205 1.73000 Beta virt. eigenvalues -- 1.73781 1.74470 1.74927 1.75320 1.76462 Beta virt. eigenvalues -- 1.76718 1.78072 1.78701 1.80054 1.81028 Beta virt. eigenvalues -- 1.82185 1.82632 1.82847 1.83540 1.84179 Beta virt. eigenvalues -- 1.86241 1.87444 1.87923 1.89150 1.89520 Beta virt. eigenvalues -- 1.90144 1.92482 1.93358 1.94768 1.95607 Beta virt. eigenvalues -- 1.96279 1.97669 1.99153 2.00279 2.01249 Beta virt. eigenvalues -- 2.02220 2.02847 2.03969 2.05304 2.06224 Beta virt. eigenvalues -- 2.07095 2.08399 2.09969 2.10721 2.11226 Beta virt. eigenvalues -- 2.12614 2.12925 2.13985 2.14749 2.15083 Beta virt. eigenvalues -- 2.16903 2.17524 2.18205 2.19825 2.20624 Beta virt. eigenvalues -- 2.21331 2.22677 2.23398 2.25377 2.26684 Beta virt. eigenvalues -- 2.28383 2.28632 2.29454 2.30862 2.32445 Beta virt. eigenvalues -- 2.33081 2.34058 2.35078 2.36262 2.37882 Beta virt. eigenvalues -- 2.38601 2.39869 2.41306 2.44403 2.45338 Beta virt. eigenvalues -- 2.47162 2.48176 2.48647 2.52025 2.53255 Beta virt. eigenvalues -- 2.54312 2.55652 2.56192 2.58234 2.60178 Beta virt. eigenvalues -- 2.61723 2.61926 2.64819 2.66217 2.67781 Beta virt. eigenvalues -- 2.69475 2.70461 2.72134 2.75250 2.75621 Beta virt. eigenvalues -- 2.76670 2.79655 2.82093 2.83780 2.85389 Beta virt. eigenvalues -- 2.86561 2.88746 2.91009 2.94067 2.95991 Beta virt. eigenvalues -- 2.97515 2.98170 3.00683 3.01387 3.03295 Beta virt. eigenvalues -- 3.05382 3.08307 3.09734 3.11684 3.12966 Beta virt. eigenvalues -- 3.14630 3.16197 3.17399 3.19844 3.20949 Beta virt. eigenvalues -- 3.22075 3.24473 3.25602 3.27820 3.28402 Beta virt. eigenvalues -- 3.30703 3.31760 3.32658 3.34264 3.36515 Beta virt. eigenvalues -- 3.38217 3.39058 3.40212 3.40590 3.41450 Beta virt. eigenvalues -- 3.42461 3.43824 3.45565 3.46251 3.47187 Beta virt. eigenvalues -- 3.47320 3.50483 3.51013 3.53471 3.54200 Beta virt. eigenvalues -- 3.55543 3.56625 3.57777 3.59230 3.61152 Beta virt. eigenvalues -- 3.62569 3.63352 3.64261 3.65714 3.66111 Beta virt. eigenvalues -- 3.67775 3.69172 3.70362 3.72029 3.73027 Beta virt. eigenvalues -- 3.74365 3.74473 3.76441 3.78148 3.79497 Beta virt. eigenvalues -- 3.80650 3.81747 3.82569 3.84550 3.85308 Beta virt. eigenvalues -- 3.88086 3.89575 3.90841 3.92918 3.93870 Beta virt. eigenvalues -- 3.95757 3.96912 3.98222 4.00651 4.01693 Beta virt. eigenvalues -- 4.02164 4.02375 4.02852 4.03787 4.05389 Beta virt. eigenvalues -- 4.07648 4.07809 4.08515 4.09881 4.11683 Beta virt. eigenvalues -- 4.12149 4.14104 4.15101 4.17869 4.18367 Beta virt. eigenvalues -- 4.21905 4.22794 4.26140 4.27163 4.28228 Beta virt. eigenvalues -- 4.30491 4.31025 4.31830 4.32857 4.35026 Beta virt. eigenvalues -- 4.36155 4.36400 4.38131 4.38912 4.41770 Beta virt. eigenvalues -- 4.44025 4.45834 4.46001 4.47820 4.49233 Beta virt. eigenvalues -- 4.50263 4.51508 4.53614 4.54009 4.56263 Beta virt. eigenvalues -- 4.56823 4.59974 4.61485 4.62107 4.62648 Beta virt. eigenvalues -- 4.64601 4.65054 4.66542 4.69027 4.70121 Beta virt. eigenvalues -- 4.71553 4.74417 4.76970 4.78360 4.79363 Beta virt. eigenvalues -- 4.80839 4.82782 4.85392 4.85606 4.86331 Beta virt. eigenvalues -- 4.88377 4.91261 4.93171 4.95447 4.96472 Beta virt. eigenvalues -- 4.97780 4.99224 5.00484 5.00917 5.01264 Beta virt. eigenvalues -- 5.03638 5.06406 5.07009 5.07618 5.09280 Beta virt. eigenvalues -- 5.11156 5.12988 5.14723 5.17796 5.18780 Beta virt. eigenvalues -- 5.19207 5.21302 5.23399 5.24135 5.24914 Beta virt. eigenvalues -- 5.28835 5.31700 5.31993 5.32964 5.33976 Beta virt. eigenvalues -- 5.36949 5.38322 5.42779 5.43061 5.45447 Beta virt. eigenvalues -- 5.48229 5.50499 5.53001 5.53633 5.59477 Beta virt. eigenvalues -- 5.61336 5.62575 5.65275 5.66284 5.69685 Beta virt. eigenvalues -- 5.76256 5.77471 5.84003 5.86247 5.89912 Beta virt. eigenvalues -- 5.91493 5.92360 5.94601 5.97031 5.98404 Beta virt. eigenvalues -- 6.00360 6.03218 6.04457 6.05531 6.10720 Beta virt. eigenvalues -- 6.14382 6.21562 6.23926 6.25265 6.29870 Beta virt. eigenvalues -- 6.33270 6.38135 6.40793 6.45478 6.49595 Beta virt. eigenvalues -- 6.51899 6.54261 6.55464 6.56656 6.58824 Beta virt. eigenvalues -- 6.61761 6.63832 6.66765 6.67422 6.68109 Beta virt. eigenvalues -- 6.71147 6.73729 6.76114 6.77632 6.78612 Beta virt. eigenvalues -- 6.86297 6.89916 6.94960 6.96036 6.96552 Beta virt. eigenvalues -- 6.98880 7.01177 7.01711 7.03677 7.06101 Beta virt. eigenvalues -- 7.08773 7.11268 7.13114 7.16133 7.17386 Beta virt. eigenvalues -- 7.28701 7.31952 7.33511 7.41545 7.44172 Beta virt. eigenvalues -- 7.47878 7.50778 7.56539 7.61855 7.63072 Beta virt. eigenvalues -- 7.69164 7.88770 7.98778 8.03559 8.22945 Beta virt. eigenvalues -- 8.41606 8.51870 14.39370 15.27987 15.51432 Beta virt. eigenvalues -- 15.75196 17.12170 17.48782 17.86803 18.96851 Beta virt. eigenvalues -- 19.44641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.310210 0.247791 0.330364 0.605589 -0.329185 -0.261986 2 H 0.247791 0.483139 -0.029809 -0.092088 0.058683 0.050778 3 H 0.330364 -0.029809 0.410238 -0.011390 0.063196 -0.027256 4 H 0.605589 -0.092088 -0.011390 0.591664 -0.142854 -0.097897 5 C -0.329185 0.058683 0.063196 -0.142854 6.592754 0.379864 6 H -0.261986 0.050778 -0.027256 -0.097897 0.379864 1.016184 7 C 0.107452 -0.069254 0.000805 0.021699 -0.403825 -0.321702 8 H -0.070648 -0.027925 -0.003321 0.000388 -0.238640 -0.002439 9 C 0.036117 0.009718 0.008588 0.004169 -0.160192 -0.041923 10 H 0.014176 0.008708 -0.009600 -0.000264 -0.001072 0.016059 11 H -0.003088 -0.010159 -0.005693 0.004369 -0.033570 -0.031565 12 C -0.005888 -0.001507 0.002747 -0.000453 -0.009180 -0.000178 13 H 0.000221 0.000519 -0.000075 -0.000134 0.001771 0.001593 14 H 0.001107 -0.000169 0.000447 0.000218 0.002055 -0.000689 15 H -0.000001 0.000199 -0.000236 0.000070 0.010416 -0.000558 16 O 0.087046 0.002756 -0.007145 0.015123 -0.357688 -0.098203 17 O -0.014091 0.035603 -0.006220 -0.015593 -0.058927 0.033495 18 H 0.008929 -0.002532 0.000933 0.002509 -0.037418 -0.060546 19 O -0.013536 0.000134 0.004625 -0.003128 0.035414 0.023313 20 O 0.006157 0.000517 -0.000700 0.000928 0.047437 0.034372 7 8 9 10 11 12 1 C 0.107452 -0.070648 0.036117 0.014176 -0.003088 -0.005888 2 H -0.069254 -0.027925 0.009718 0.008708 -0.010159 -0.001507 3 H 0.000805 -0.003321 0.008588 -0.009600 -0.005693 0.002747 4 H 0.021699 0.000388 0.004169 -0.000264 0.004369 -0.000453 5 C -0.403825 -0.238640 -0.160192 -0.001072 -0.033570 -0.009180 6 H -0.321702 -0.002439 -0.041923 0.016059 -0.031565 -0.000178 7 C 7.023961 0.229533 -0.746838 -0.208129 0.023457 0.037050 8 H 0.229533 0.734911 -0.110662 -0.032088 0.043511 -0.026159 9 C -0.746838 -0.110662 6.612859 0.516945 0.402972 -0.097455 10 H -0.208129 -0.032088 0.516945 0.531660 -0.083900 -0.035073 11 H 0.023457 0.043511 0.402972 -0.083900 0.584868 -0.068930 12 C 0.037050 -0.026159 -0.097455 -0.035073 -0.068930 6.038275 13 H 0.011241 -0.012323 -0.000875 0.005708 -0.022502 0.382542 14 H -0.032244 -0.006173 -0.036052 -0.004846 -0.010947 0.445281 15 H 0.006015 -0.020404 0.012669 -0.004067 0.003295 0.363769 16 O 0.154929 0.013635 -0.018787 0.002273 -0.007409 0.005662 17 O -0.202103 0.026266 0.034796 0.004992 -0.004554 0.002654 18 H 0.020948 0.007709 0.024155 0.001848 0.002248 -0.001373 19 O -0.399179 0.056852 0.047825 0.003773 -0.030659 0.052072 20 O -0.161526 0.018793 -0.013831 0.004526 -0.011593 -0.011369 13 14 15 16 17 18 1 C 0.000221 0.001107 -0.000001 0.087046 -0.014091 0.008929 2 H 0.000519 -0.000169 0.000199 0.002756 0.035603 -0.002532 3 H -0.000075 0.000447 -0.000236 -0.007145 -0.006220 0.000933 4 H -0.000134 0.000218 0.000070 0.015123 -0.015593 0.002509 5 C 0.001771 0.002055 0.010416 -0.357688 -0.058927 -0.037418 6 H 0.001593 -0.000689 -0.000558 -0.098203 0.033495 -0.060546 7 C 0.011241 -0.032244 0.006015 0.154929 -0.202103 0.020948 8 H -0.012323 -0.006173 -0.020404 0.013635 0.026266 0.007709 9 C -0.000875 -0.036052 0.012669 -0.018787 0.034796 0.024155 10 H 0.005708 -0.004846 -0.004067 0.002273 0.004992 0.001848 11 H -0.022502 -0.010947 0.003295 -0.007409 -0.004554 0.002248 12 C 0.382542 0.445281 0.363769 0.005662 0.002654 -0.001373 13 H 0.346905 -0.001329 0.006917 0.000706 -0.000852 -0.000364 14 H -0.001329 0.396764 -0.000058 0.000365 0.000466 -0.000051 15 H 0.006917 -0.000058 0.372059 -0.001271 -0.004436 -0.000063 16 O 0.000706 0.000365 -0.001271 8.878873 -0.229550 0.030244 17 O -0.000852 0.000466 -0.004436 -0.229550 8.887977 0.017721 18 H -0.000364 -0.000051 -0.000063 0.030244 0.017721 0.596220 19 O -0.014921 0.006796 -0.004502 0.038212 0.018767 0.041299 20 O 0.002601 -0.000753 -0.003257 -0.033144 0.002915 0.083718 19 20 1 C -0.013536 0.006157 2 H 0.000134 0.000517 3 H 0.004625 -0.000700 4 H -0.003128 0.000928 5 C 0.035414 0.047437 6 H 0.023313 0.034372 7 C -0.399179 -0.161526 8 H 0.056852 0.018793 9 C 0.047825 -0.013831 10 H 0.003773 0.004526 11 H -0.030659 -0.011593 12 C 0.052072 -0.011369 13 H -0.014921 0.002601 14 H 0.006796 -0.000753 15 H -0.004502 -0.003257 16 O 0.038212 -0.033144 17 O 0.018767 0.002915 18 H 0.041299 0.083718 19 O 8.967003 -0.305072 20 O -0.305072 8.811424 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014783 -0.002479 -0.001486 0.002270 -0.006702 -0.003624 2 H -0.002479 -0.001903 0.002511 -0.000712 0.002934 -0.000795 3 H -0.001486 0.002511 0.002851 -0.004849 -0.002688 0.003613 4 H 0.002270 -0.000712 -0.004849 0.012769 -0.001799 -0.004179 5 C -0.006702 0.002934 -0.002688 -0.001799 0.003562 0.003239 6 H -0.003624 -0.000795 0.003613 -0.004179 0.003239 0.004189 7 C 0.010977 0.006513 -0.000453 -0.003630 -0.040061 0.007852 8 H 0.000196 -0.001189 -0.001977 0.001558 0.008918 0.000631 9 C -0.001709 -0.000717 0.001106 -0.000228 0.015229 0.000014 10 H -0.001113 -0.001325 0.001174 -0.000435 0.000151 0.000055 11 H 0.000811 0.000812 0.000450 -0.000505 -0.001513 0.001865 12 C -0.000481 -0.000076 -0.000281 0.000119 -0.000762 -0.000030 13 H 0.000068 -0.000022 0.000068 -0.000035 -0.000959 0.000013 14 H -0.000296 -0.000036 -0.000141 0.000095 0.001315 -0.000106 15 H 0.000022 0.000005 0.000016 -0.000077 -0.000441 0.000169 16 O 0.000042 -0.001547 -0.000146 0.003388 -0.003762 -0.001064 17 O -0.001720 -0.001095 0.000020 -0.000082 0.021766 -0.005475 18 H 0.000185 0.000012 0.000007 0.000034 -0.001466 -0.001193 19 O -0.000605 -0.000148 0.000304 0.000094 0.001871 -0.001351 20 O -0.000399 -0.000176 -0.000163 0.000229 0.002251 -0.002228 7 8 9 10 11 12 1 C 0.010977 0.000196 -0.001709 -0.001113 0.000811 -0.000481 2 H 0.006513 -0.001189 -0.000717 -0.001325 0.000812 -0.000076 3 H -0.000453 -0.001977 0.001106 0.001174 0.000450 -0.000281 4 H -0.003630 0.001558 -0.000228 -0.000435 -0.000505 0.000119 5 C -0.040061 0.008918 0.015229 0.000151 -0.001513 -0.000762 6 H 0.007852 0.000631 0.000014 0.000055 0.001865 -0.000030 7 C 0.685213 -0.016968 -0.016879 0.004393 -0.003540 -0.001003 8 H -0.016968 -0.047731 0.004255 0.003465 -0.003676 0.000701 9 C -0.016879 0.004255 -0.038809 -0.007134 0.007711 0.002456 10 H 0.004393 0.003465 -0.007134 -0.003248 0.004183 0.001225 11 H -0.003540 -0.003676 0.007711 0.004183 0.004256 0.002595 12 C -0.001003 0.000701 0.002456 0.001225 0.002595 0.006401 13 H 0.003246 -0.000260 0.000047 -0.000260 0.000868 -0.000087 14 H -0.006367 0.001170 0.001083 0.000771 -0.002345 -0.000841 15 H 0.003799 0.000360 0.001165 -0.000228 0.000755 -0.001133 16 O 0.011142 -0.003401 0.000667 0.000142 0.000233 -0.000400 17 O -0.108057 -0.046310 0.004033 -0.000678 -0.001096 0.001215 18 H 0.009367 0.000350 -0.000741 -0.000151 -0.000003 -0.000062 19 O -0.100764 0.005485 0.010330 0.000033 0.001071 0.001284 20 O 0.008015 0.001422 -0.001866 -0.000320 0.000269 -0.000211 13 14 15 16 17 18 1 C 0.000068 -0.000296 0.000022 0.000042 -0.001720 0.000185 2 H -0.000022 -0.000036 0.000005 -0.001547 -0.001095 0.000012 3 H 0.000068 -0.000141 0.000016 -0.000146 0.000020 0.000007 4 H -0.000035 0.000095 -0.000077 0.003388 -0.000082 0.000034 5 C -0.000959 0.001315 -0.000441 -0.003762 0.021766 -0.001466 6 H 0.000013 -0.000106 0.000169 -0.001064 -0.005475 -0.001193 7 C 0.003246 -0.006367 0.003799 0.011142 -0.108057 0.009367 8 H -0.000260 0.001170 0.000360 -0.003401 -0.046310 0.000350 9 C 0.000047 0.001083 0.001165 0.000667 0.004033 -0.000741 10 H -0.000260 0.000771 -0.000228 0.000142 -0.000678 -0.000151 11 H 0.000868 -0.002345 0.000755 0.000233 -0.001096 -0.000003 12 C -0.000087 -0.000841 -0.001133 -0.000400 0.001215 -0.000062 13 H -0.000240 -0.000580 -0.000424 0.000067 -0.000351 0.000010 14 H -0.000580 0.001854 -0.000250 -0.000125 0.000985 0.000008 15 H -0.000424 -0.000250 0.000391 0.000052 -0.001877 -0.000018 16 O 0.000067 -0.000125 0.000052 0.044973 -0.026672 0.001278 17 O -0.000351 0.000985 -0.001877 -0.026672 0.579117 -0.000893 18 H 0.000010 0.000008 -0.000018 0.001278 -0.000893 -0.001304 19 O -0.000858 0.001131 -0.000738 -0.001012 0.015350 -0.003112 20 O 0.000140 0.000038 0.000150 -0.002316 -0.001161 0.002075 19 20 1 C -0.000605 -0.000399 2 H -0.000148 -0.000176 3 H 0.000304 -0.000163 4 H 0.000094 0.000229 5 C 0.001871 0.002251 6 H -0.001351 -0.002228 7 C -0.100764 0.008015 8 H 0.005485 0.001422 9 C 0.010330 -0.001866 10 H 0.000033 -0.000320 11 H 0.001071 0.000269 12 C 0.001284 -0.000211 13 H -0.000858 0.000140 14 H 0.001131 0.000038 15 H -0.000738 0.000150 16 O -0.001012 -0.002316 17 O 0.015350 -0.001161 18 H -0.003112 0.002075 19 O 0.235976 -0.018632 20 O -0.018632 0.034430 Mulliken charges and spin densities: 1 2 1 C -1.056734 0.008740 2 H 0.334896 0.000566 3 H 0.279501 -0.000063 4 H 0.117076 0.004026 5 C 0.580960 0.001085 6 H 0.389282 0.001593 7 C 0.907712 0.452794 8 H 0.419185 -0.093002 9 C -0.484199 -0.019987 10 H 0.268372 0.000702 11 H 0.259849 0.013203 12 C -1.072488 0.010631 13 H 0.292653 0.000451 14 H 0.239811 -0.002633 15 H 0.263446 0.001698 16 O -0.476627 0.021538 17 O -0.529328 0.427020 18 H 0.263865 0.004385 19 O -0.525088 0.145709 20 O -0.472145 0.021545 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.325261 0.013269 5 C 0.970242 0.002678 7 C 1.326897 0.359792 9 C 0.044022 -0.006082 12 C -0.276577 0.010146 16 O -0.476627 0.021538 17 O -0.529328 0.427020 19 O -0.525088 0.145709 20 O -0.208279 0.025930 APT charges: 1 1 C -0.004347 2 H 0.021684 3 H 0.012889 4 H 0.010283 5 C 0.293757 6 H 0.006676 7 C 0.553305 8 H -0.146802 9 C 0.056401 10 H -0.003860 11 H -0.036587 12 C 0.066648 13 H 0.010577 14 H -0.015493 15 H -0.003694 16 O -0.370205 17 O -0.069666 18 H 0.248517 19 O -0.397918 20 O -0.232166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040510 5 C 0.300433 7 C 0.406503 9 C 0.015955 12 C 0.058038 16 O -0.370205 17 O -0.069666 19 O -0.397918 20 O 0.016351 Electronic spatial extent (au): = 1266.3603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3156 Y= -3.0606 Z= -1.7099 Tot= 3.7446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3103 YY= -57.1173 ZZ= -56.7653 XY= 1.5037 XZ= -4.4777 YZ= 2.0592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0874 YY= -0.7197 ZZ= -0.3677 XY= 1.5037 XZ= -4.4777 YZ= 2.0592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5385 YYY= -0.3963 ZZZ= -4.1043 XYY= 7.6127 XXY= 1.3021 XXZ= -6.2702 XZZ= -0.9353 YZZ= 1.4129 YYZ= 3.6254 XYZ= 0.2024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.6011 YYYY= -555.4294 ZZZZ= -237.3816 XXXY= 0.6532 XXXZ= -0.5238 YYYX= 8.0102 YYYZ= 2.2879 ZZZX= -1.5004 ZZZY= -3.9162 XXYY= -214.6691 XXZZ= -182.7058 YYZZ= -131.0372 XXYZ= -0.1681 YYXZ= 3.4302 ZZXY= -0.3606 N-N= 5.192193619202D+02 E-N=-2.204768343018D+03 KE= 4.949735584182D+02 Exact polarizability: 99.213 -1.629 87.941 6.213 -1.858 79.330 Approx polarizability: 100.104 1.110 92.354 8.629 -4.002 95.480 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00158 1.77197 0.63228 0.59106 2 H(1) -0.00020 -0.90583 -0.32322 -0.30215 3 H(1) 0.00011 0.49863 0.17792 0.16632 4 H(1) 0.00130 5.81102 2.07352 1.93835 5 C(13) -0.01434 -16.12005 -5.75203 -5.37707 6 H(1) 0.00112 5.02126 1.79171 1.67491 7 C(13) 0.03858 43.37222 15.47629 14.46742 8 H(1) -0.00708 -31.62592 -11.28491 -10.54927 9 C(13) -0.00585 -6.57230 -2.34516 -2.19228 10 H(1) 0.00078 3.48493 1.24351 1.16245 11 H(1) 0.01031 46.08430 16.44402 15.37207 12 C(13) 0.00617 6.93602 2.47494 2.31361 13 H(1) -0.00019 -0.86630 -0.30912 -0.28896 14 H(1) -0.00029 -1.29605 -0.46246 -0.43231 15 H(1) -0.00013 -0.57477 -0.20509 -0.19172 16 O(17) 0.05122 -31.05144 -11.07993 -10.35765 17 O(17) 0.04556 -27.61914 -9.85520 -9.21275 18 H(1) -0.00045 -2.02181 -0.72143 -0.67440 19 O(17) 0.02378 -14.41649 -5.14416 -4.80882 20 O(17) 0.01184 -7.17633 -2.56069 -2.39377 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003999 0.009818 -0.005819 2 Atom -0.003699 0.007269 -0.003570 3 Atom -0.002802 0.004109 -0.001307 4 Atom -0.000153 0.001175 -0.001021 5 Atom 0.085786 -0.048511 -0.037275 6 Atom 0.001228 -0.008330 0.007102 7 Atom -0.253330 -0.229902 0.483232 8 Atom 0.049024 -0.087315 0.038292 9 Atom 0.004225 -0.003585 -0.000641 10 Atom -0.001990 0.007320 -0.005330 11 Atom 0.001051 -0.000778 -0.000273 12 Atom 0.013639 -0.006084 -0.007555 13 Atom 0.006647 -0.003023 -0.003623 14 Atom 0.003409 -0.001267 -0.002142 15 Atom 0.004998 -0.004293 -0.000705 16 Atom 0.075588 0.081342 -0.156930 17 Atom 1.563160 -0.796026 -0.767134 18 Atom 0.000785 0.003163 -0.003948 19 Atom -0.351849 -0.409465 0.761314 20 Atom -0.072818 0.008959 0.063859 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008748 0.000908 0.002137 2 Atom -0.002399 0.000683 0.001874 3 Atom -0.000999 -0.000087 0.004558 4 Atom -0.002906 -0.001945 0.002696 5 Atom -0.005062 0.006137 0.000447 6 Atom -0.001299 -0.005577 -0.002664 7 Atom 0.010838 0.042454 0.139112 8 Atom 0.004103 0.108887 0.000964 9 Atom 0.008713 0.007646 0.005468 10 Atom 0.007330 0.000169 -0.000129 11 Atom 0.005017 0.004264 0.003268 12 Atom -0.001576 -0.004756 0.000751 13 Atom -0.000503 -0.000392 -0.000446 14 Atom 0.002332 -0.000600 -0.000222 15 Atom 0.001559 -0.004501 -0.000676 16 Atom -0.199479 0.009299 0.026503 17 Atom -0.655541 0.686315 -0.174654 18 Atom 0.002001 0.007004 -0.007233 19 Atom -0.000188 -0.242394 0.061478 20 Atom -0.061475 -0.033514 0.134807 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 -1.231 -0.439 -0.411 0.7790 0.4120 -0.4728 1 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4570 0.1432 0.8778 Bcc 0.0142 1.902 0.679 0.634 -0.4294 0.8999 0.0767 Baa -0.0051 -2.704 -0.965 -0.902 0.7351 0.2393 -0.6343 2 H(1) Bbb -0.0030 -1.575 -0.562 -0.525 0.6507 0.0135 0.7592 Bcc 0.0080 4.280 1.527 1.427 -0.1903 0.9708 0.1458 Baa -0.0041 -2.161 -0.771 -0.721 -0.3363 -0.4903 0.8040 3 H(1) Bbb -0.0027 -1.461 -0.521 -0.487 0.9370 -0.0884 0.3380 Bcc 0.0068 3.623 1.293 1.208 -0.0947 0.8670 0.4892 Baa -0.0028 -1.513 -0.540 -0.505 -0.0132 -0.5646 0.8253 4 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.8395 0.4421 0.3159 Bcc 0.0053 2.801 1.000 0.934 -0.5433 0.6970 0.4681 Baa -0.0487 -6.541 -2.334 -2.182 0.0403 0.9974 -0.0605 5 C(13) Bbb -0.0375 -5.037 -1.797 -1.680 -0.0471 0.0623 0.9969 Bcc 0.0863 11.578 4.131 3.862 0.9981 -0.0373 0.0494 Baa -0.0093 -4.974 -1.775 -1.659 0.2398 0.9422 0.2342 6 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.8321 -0.3237 0.4504 Bcc 0.0106 5.660 2.020 1.888 -0.5002 -0.0869 0.8615 Baa -0.2588 -34.722 -12.390 -11.582 -0.6900 0.7175 -0.0950 7 C(13) Bbb -0.2532 -33.971 -12.122 -11.331 0.7215 0.6716 -0.1685 Bcc 0.5119 68.693 24.511 22.914 0.0570 0.1848 0.9811 Baa -0.0876 -46.726 -16.673 -15.586 -0.0767 0.9953 0.0588 8 H(1) Bbb -0.0652 -34.765 -12.405 -11.596 -0.6852 -0.0954 0.7221 Bcc 0.1527 81.491 29.078 27.182 0.7243 0.0151 0.6893 Baa -0.0093 -1.245 -0.444 -0.415 -0.4958 0.8618 -0.1067 9 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 -0.4868 -0.1741 0.8560 Bcc 0.0154 2.063 0.736 0.688 0.7191 0.4764 0.5059 Baa -0.0061 -3.243 -1.157 -1.082 0.8434 -0.4640 -0.2708 10 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.2382 -0.1288 0.9626 Bcc 0.0113 6.055 2.161 2.020 0.4816 0.8764 -0.0019 Baa -0.0050 -2.662 -0.950 -0.888 -0.6818 0.7223 0.1159 11 H(1) Bbb -0.0035 -1.882 -0.671 -0.628 -0.3140 -0.4321 0.8454 Bcc 0.0085 4.544 1.621 1.516 0.6607 0.5400 0.5213 Baa -0.0086 -1.159 -0.414 -0.387 0.1949 -0.1638 0.9671 12 C(13) Bbb -0.0062 -0.826 -0.295 -0.276 0.1128 0.9832 0.1438 Bcc 0.0148 1.985 0.708 0.662 0.9743 -0.0811 -0.2101 Baa -0.0039 -2.077 -0.741 -0.693 0.0554 0.4806 0.8752 13 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.0266 0.8755 -0.4824 Bcc 0.0067 3.567 1.273 1.190 0.9981 -0.0500 -0.0358 Baa -0.0022 -1.198 -0.427 -0.400 -0.3749 0.7803 -0.5006 14 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 -0.1147 0.4968 0.8603 Bcc 0.0044 2.366 0.844 0.789 0.9199 0.3800 -0.0967 Baa -0.0045 -2.428 -0.866 -0.810 -0.1765 0.9837 -0.0337 15 H(1) Bbb -0.0032 -1.688 -0.602 -0.563 0.4631 0.1132 0.8790 Bcc 0.0077 4.116 1.469 1.373 0.8685 0.1396 -0.4756 Baa -0.1702 12.316 4.395 4.108 -0.3078 -0.3378 0.8895 16 O(17) Bbb -0.1081 7.822 2.791 2.609 0.6440 0.6143 0.4561 Bcc 0.2783 -20.139 -7.186 -6.718 -0.7004 0.7132 0.0285 Baa -0.9667 69.947 24.959 23.332 0.3006 0.9276 -0.2218 17 O(17) Bbb -0.9531 68.964 24.608 23.004 -0.1827 0.2843 0.9412 Bcc 1.9197 -138.911 -49.567 -46.336 0.9361 -0.2424 0.2549 Baa -0.0123 -6.546 -2.336 -2.184 -0.4779 0.4228 0.7699 18 H(1) Bbb 0.0038 2.011 0.717 0.671 0.7924 0.5858 0.1702 Bcc 0.0085 4.535 1.618 1.513 -0.3791 0.6914 -0.6150 Baa -0.4207 30.443 10.863 10.155 -0.5375 0.8292 -0.1534 19 O(17) Bbb -0.3941 28.514 10.174 9.511 0.8184 0.5568 0.1421 Bcc 0.8148 -58.956 -21.037 -19.666 -0.2032 0.0491 0.9779 Baa -0.1214 8.787 3.136 2.931 0.6037 0.6927 -0.3947 20 O(17) Bbb -0.0687 4.970 1.773 1.658 0.7598 -0.3499 0.5480 Bcc 0.1901 -13.757 -4.909 -4.589 -0.2415 0.6307 0.7375 --------------------------------------------------------------------------------- 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 ----1792.9091 -4.0270 -1.6874 0.0004 0.0010 0.0011 Low frequencies --- 7.4200 69.0393 80.3050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.1319209 31.7703682 15.0605637 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 -- -1792.9090 69.0360 80.3037 Red. masses -- 1.1202 3.5165 3.6033 Frc consts -- 2.1217 0.0099 0.0137 IR Inten -- 555.5016 1.6039 5.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 -0.08 0.00 -0.08 0.13 2 1 0.01 0.00 0.00 -0.05 -0.03 -0.12 -0.10 0.01 0.16 3 1 0.00 0.00 0.00 0.06 0.11 -0.16 0.06 -0.14 0.12 4 1 0.00 0.01 0.00 0.03 0.07 -0.02 0.02 -0.11 0.25 5 6 0.00 0.01 0.01 0.03 0.05 0.02 0.00 -0.08 -0.02 6 1 -0.03 0.00 0.00 0.10 0.12 0.07 0.04 -0.17 -0.06 7 6 -0.02 0.00 -0.06 -0.01 0.03 -0.05 -0.01 -0.01 -0.09 8 1 0.83 -0.03 0.55 -0.10 -0.01 -0.03 -0.02 0.03 -0.08 9 6 0.00 0.00 0.01 -0.02 0.05 -0.06 -0.05 0.04 -0.13 10 1 0.00 0.00 0.00 0.03 -0.03 -0.28 -0.04 -0.05 -0.35 11 1 0.00 0.00 0.00 -0.17 0.25 -0.06 -0.19 0.25 -0.13 12 6 0.00 0.00 0.00 0.11 -0.08 0.22 0.08 -0.04 0.12 13 1 0.00 0.00 0.00 0.09 0.03 0.49 0.11 0.09 0.39 14 1 0.00 0.00 0.00 0.07 -0.03 0.16 0.01 0.04 0.03 15 1 0.00 0.00 0.00 0.26 -0.33 0.23 0.21 -0.32 0.14 16 8 0.01 0.00 -0.02 -0.04 -0.02 0.13 -0.02 0.01 -0.07 17 8 -0.06 0.00 0.01 -0.14 -0.09 0.08 -0.04 0.11 -0.06 18 1 0.02 -0.03 -0.02 -0.05 0.07 0.09 0.09 -0.10 -0.12 19 8 0.01 -0.01 0.02 0.00 0.03 -0.07 0.06 -0.01 -0.15 20 8 0.00 0.00 0.00 0.06 -0.01 -0.20 -0.03 0.05 0.25 4 5 6 A A A Frequencies -- 139.8189 204.9734 223.2212 Red. masses -- 2.9045 3.0553 1.4693 Frc consts -- 0.0335 0.0756 0.0431 IR Inten -- 0.8117 0.5387 0.1715 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.11 0.20 0.03 0.05 -0.01 0.00 0.10 2 1 0.09 -0.05 -0.12 0.15 0.05 0.05 -0.14 0.08 0.11 3 1 0.00 0.05 -0.10 0.34 -0.09 0.01 0.08 -0.05 0.06 4 1 0.03 0.02 -0.17 0.26 0.15 0.17 0.02 -0.02 0.25 5 6 0.05 0.01 -0.01 0.02 -0.01 -0.03 0.00 0.01 -0.02 6 1 0.09 0.06 0.03 -0.02 -0.01 -0.04 0.03 -0.04 -0.04 7 6 0.02 -0.01 -0.06 -0.01 -0.11 -0.02 0.00 0.02 -0.04 8 1 -0.03 0.06 -0.05 -0.02 -0.19 -0.01 -0.01 -0.06 -0.03 9 6 0.04 -0.04 0.11 -0.09 0.00 -0.06 0.00 0.01 -0.06 10 1 0.05 0.05 0.30 -0.22 -0.07 -0.13 0.04 0.01 -0.09 11 1 0.00 -0.27 0.15 -0.16 0.12 -0.07 -0.03 0.03 -0.05 12 6 0.07 0.15 0.05 0.02 0.22 0.01 0.03 -0.03 0.01 13 1 -0.02 -0.02 -0.25 0.24 0.34 0.10 -0.31 -0.29 -0.26 14 1 0.11 0.08 0.40 -0.16 0.41 -0.02 0.22 -0.27 0.47 15 1 0.16 0.55 -0.04 0.10 0.08 0.02 0.21 0.43 -0.10 16 8 0.01 -0.04 0.07 -0.06 0.10 -0.02 -0.02 0.02 -0.02 17 8 -0.08 -0.05 0.02 0.01 -0.10 -0.03 0.00 -0.09 -0.03 18 1 -0.07 0.01 0.00 -0.06 -0.03 0.05 -0.01 0.03 0.04 19 8 0.00 -0.06 -0.19 -0.04 -0.07 0.10 -0.01 0.05 0.05 20 8 -0.11 0.03 0.10 -0.05 -0.07 -0.02 0.02 0.03 -0.01 7 8 9 A A A Frequencies -- 226.5920 263.2934 279.8814 Red. masses -- 3.8539 1.5724 1.7441 Frc consts -- 0.1166 0.0642 0.0805 IR Inten -- 6.7391 0.4816 1.2695 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.14 0.07 0.03 0.06 0.06 0.04 0.01 2 1 0.23 -0.08 -0.15 0.58 0.19 0.21 -0.36 -0.07 -0.11 3 1 0.07 0.00 -0.11 -0.23 -0.14 0.46 0.42 0.05 -0.34 4 1 0.08 0.13 -0.25 -0.05 0.07 -0.42 0.21 0.15 0.47 5 6 -0.05 -0.02 -0.02 -0.03 0.01 -0.01 -0.03 0.02 -0.01 6 1 -0.09 0.04 0.00 -0.05 0.00 -0.02 -0.05 0.01 -0.01 7 6 -0.05 -0.07 -0.01 -0.03 0.03 -0.01 -0.03 0.03 0.01 8 1 -0.14 -0.03 -0.05 -0.01 0.01 0.00 0.01 0.04 0.01 9 6 -0.07 -0.04 -0.01 -0.02 0.01 0.04 -0.02 0.00 0.11 10 1 -0.06 -0.04 -0.01 0.03 0.04 0.09 0.03 0.05 0.19 11 1 -0.10 -0.04 0.00 -0.01 -0.06 0.05 0.00 -0.13 0.12 12 6 -0.04 -0.01 0.04 -0.05 -0.04 0.01 -0.10 -0.05 0.02 13 1 -0.25 -0.20 -0.19 -0.05 -0.02 0.04 -0.06 -0.02 0.04 14 1 0.07 -0.16 0.39 -0.04 -0.05 -0.07 -0.08 -0.05 -0.12 15 1 0.10 0.35 -0.05 -0.11 -0.09 0.03 -0.22 -0.12 0.06 16 8 -0.08 0.04 -0.01 -0.04 0.03 -0.01 -0.03 0.04 -0.03 17 8 -0.12 0.22 0.01 -0.02 -0.10 -0.03 0.01 -0.07 -0.03 18 1 0.18 -0.27 0.01 0.06 -0.05 -0.04 0.10 -0.10 -0.10 19 8 0.06 0.00 0.07 0.03 0.03 -0.06 0.04 0.02 -0.09 20 8 0.22 -0.15 0.06 0.05 0.01 0.02 0.07 0.00 0.03 10 11 12 A A A Frequencies -- 324.0370 356.4415 419.7735 Red. masses -- 2.7486 4.4468 2.2713 Frc consts -- 0.1700 0.3329 0.2358 IR Inten -- 1.2697 1.8599 26.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.06 0.20 -0.14 -0.01 -0.02 -0.07 -0.04 2 1 -0.22 0.16 0.09 0.22 -0.13 0.00 0.03 -0.22 -0.10 3 1 -0.14 0.03 0.08 0.38 -0.34 -0.05 -0.02 0.01 -0.10 4 1 -0.13 -0.09 0.14 0.27 0.09 0.11 -0.02 0.01 -0.12 5 6 -0.02 0.05 -0.07 -0.01 -0.14 -0.06 -0.08 -0.07 0.07 6 1 0.04 0.02 -0.07 0.05 -0.16 -0.07 -0.16 -0.09 0.03 7 6 0.01 0.00 -0.09 0.02 0.05 -0.05 0.01 -0.01 0.10 8 1 -0.12 -0.04 -0.12 -0.14 0.06 -0.14 -0.01 -0.02 0.12 9 6 0.12 -0.13 0.05 0.05 0.02 0.08 0.06 -0.01 -0.02 10 1 0.19 0.00 0.30 0.14 0.10 0.21 0.06 -0.03 -0.05 11 1 0.13 -0.41 0.10 0.06 -0.17 0.10 0.11 0.04 -0.04 12 6 0.16 0.02 -0.03 0.00 -0.01 0.00 0.09 0.00 -0.03 13 1 0.42 0.16 0.05 0.05 0.03 0.04 0.12 0.00 -0.05 14 1 -0.01 0.22 -0.19 -0.01 0.00 -0.13 0.07 0.03 0.02 15 1 0.10 -0.16 0.01 -0.11 -0.10 0.04 0.13 0.03 -0.04 16 8 -0.07 0.06 -0.02 0.00 -0.19 -0.03 -0.14 0.09 -0.01 17 8 -0.12 -0.02 -0.06 -0.18 0.06 -0.06 0.00 -0.04 0.03 18 1 0.01 -0.10 0.14 -0.05 0.28 0.06 0.31 -0.06 -0.78 19 8 -0.03 0.04 0.07 -0.03 0.14 0.15 0.07 -0.01 0.02 20 8 0.08 -0.06 0.03 -0.04 0.19 -0.04 -0.02 0.10 -0.03 13 14 15 A A A Frequencies -- 467.7306 493.2259 579.5003 Red. masses -- 2.8977 1.5680 3.8386 Frc consts -- 0.3735 0.2247 0.7595 IR Inten -- 3.9974 41.0952 4.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.04 -0.01 0.03 0.01 0.03 -0.15 -0.02 2 1 0.13 0.14 0.07 -0.07 0.12 0.03 0.02 -0.28 -0.08 3 1 0.22 -0.12 0.04 -0.09 0.07 0.05 -0.03 0.00 -0.07 4 1 0.12 0.39 0.12 -0.04 -0.14 0.02 0.00 -0.21 -0.11 5 6 -0.15 0.05 0.02 0.11 0.03 -0.05 0.08 -0.06 0.02 6 1 -0.21 0.08 0.02 0.21 0.02 -0.03 0.11 -0.15 -0.02 7 6 -0.08 0.09 0.08 0.03 -0.02 -0.06 0.05 0.13 0.04 8 1 0.01 0.19 0.07 -0.05 -0.02 -0.12 -0.01 0.18 -0.01 9 6 0.06 0.01 -0.04 -0.04 0.00 0.01 0.15 0.25 0.07 10 1 0.09 0.00 -0.10 -0.06 0.01 0.04 0.13 0.19 -0.07 11 1 0.12 0.10 -0.07 -0.08 -0.04 0.03 0.19 0.39 0.03 12 6 0.10 0.02 -0.04 -0.07 0.00 0.02 0.03 0.02 -0.01 13 1 0.14 0.03 -0.03 -0.09 -0.01 0.03 -0.18 -0.06 0.01 14 1 0.06 0.06 0.02 -0.04 -0.03 -0.01 0.24 -0.20 -0.20 15 1 0.17 0.03 -0.06 -0.10 -0.02 0.03 -0.18 -0.04 0.04 16 8 0.06 -0.18 -0.01 0.08 0.00 0.04 -0.04 0.12 -0.01 17 8 0.02 0.01 0.01 -0.05 0.00 -0.01 -0.07 -0.03 -0.06 18 1 0.14 -0.35 -0.48 0.30 -0.23 -0.81 -0.11 -0.28 0.08 19 8 -0.12 0.04 -0.04 -0.03 0.00 0.06 -0.12 0.00 0.00 20 8 -0.01 -0.11 0.02 -0.02 -0.01 0.00 -0.04 -0.20 0.03 16 17 18 A A A Frequencies -- 587.3847 700.4169 784.9289 Red. masses -- 4.2707 4.1724 1.4174 Frc consts -- 0.8681 1.2060 0.5145 IR Inten -- 13.6822 9.8422 3.1537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.03 0.02 -0.02 0.04 0.01 -0.04 -0.02 2 1 0.11 -0.38 -0.11 0.02 -0.40 -0.13 -0.04 0.15 0.05 3 1 0.00 0.00 -0.10 -0.09 0.36 -0.12 0.00 -0.15 0.06 4 1 0.02 -0.11 -0.16 -0.04 -0.05 -0.18 0.01 -0.14 0.07 5 6 0.05 -0.06 0.09 0.07 0.01 0.21 0.02 0.01 -0.09 6 1 0.23 -0.16 0.08 -0.13 -0.14 0.10 0.06 0.07 -0.05 7 6 -0.15 0.08 -0.18 -0.08 0.03 0.18 -0.01 0.00 0.02 8 1 0.10 0.01 -0.01 -0.07 0.19 0.01 0.05 0.03 0.02 9 6 -0.07 -0.11 -0.07 -0.06 -0.15 -0.02 0.02 -0.08 0.08 10 1 0.09 0.06 0.21 -0.08 -0.23 -0.19 0.02 -0.29 -0.44 11 1 -0.12 -0.46 0.00 0.00 0.11 -0.07 -0.17 0.46 0.03 12 6 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.02 13 1 0.11 0.07 0.07 0.21 0.03 -0.09 0.27 -0.07 -0.33 14 1 -0.12 0.12 0.10 -0.20 0.19 0.16 -0.11 0.12 -0.09 15 1 0.18 -0.05 -0.03 0.12 0.11 -0.05 -0.28 0.23 0.04 16 8 -0.01 0.08 0.05 0.19 0.06 -0.02 -0.02 0.01 0.01 17 8 0.19 0.00 0.11 -0.14 -0.04 -0.23 0.01 0.00 0.04 18 1 -0.01 -0.24 -0.08 0.00 0.03 0.08 0.00 -0.04 0.01 19 8 -0.18 0.19 -0.03 -0.04 0.04 -0.02 -0.05 0.03 -0.03 20 8 0.05 -0.01 0.02 0.05 0.03 0.00 0.03 0.03 0.00 19 20 21 A A A Frequencies -- 843.3557 896.2173 960.6434 Red. masses -- 1.9092 3.7293 2.8148 Frc consts -- 0.8001 1.7648 1.5305 IR Inten -- 4.0319 10.4843 43.4760 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.06 0.09 0.11 0.03 -0.02 -0.01 0.01 2 1 -0.12 0.31 0.09 -0.18 0.13 -0.01 0.06 -0.06 0.00 3 1 0.00 -0.32 0.12 -0.22 0.53 0.03 0.04 -0.05 -0.03 4 1 0.04 -0.36 0.17 -0.03 -0.40 -0.03 0.00 0.09 -0.02 5 6 0.03 0.03 -0.14 0.24 0.00 0.06 0.02 0.02 -0.01 6 1 -0.08 0.22 -0.08 0.38 0.08 0.13 0.12 -0.07 -0.03 7 6 -0.04 0.04 0.18 -0.04 0.03 0.09 0.03 0.14 -0.01 8 1 0.08 0.07 0.11 0.11 0.04 0.12 -0.02 0.13 -0.02 9 6 -0.03 -0.01 -0.05 0.00 -0.01 0.00 0.04 -0.05 -0.06 10 1 -0.08 0.07 0.19 -0.02 0.00 0.03 0.39 0.03 -0.14 11 1 0.29 -0.17 -0.09 0.13 0.01 -0.03 0.10 -0.05 -0.07 12 6 -0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.13 -0.05 0.06 13 1 -0.07 0.09 0.22 0.01 0.03 0.05 0.30 0.06 -0.10 14 1 -0.09 0.05 0.23 -0.06 0.04 0.09 -0.51 0.34 0.29 15 1 0.35 -0.12 -0.09 0.12 -0.02 -0.04 0.04 0.21 -0.02 16 8 0.03 0.04 0.03 -0.26 -0.17 -0.09 -0.02 -0.01 -0.04 17 8 -0.03 0.00 0.02 0.05 0.03 -0.05 -0.01 -0.01 0.03 18 1 -0.01 -0.01 0.03 0.00 -0.03 0.00 -0.04 0.05 -0.01 19 8 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.18 0.08 0.04 20 8 0.01 0.01 0.00 0.03 0.02 0.00 -0.14 -0.14 -0.01 22 23 24 A A A Frequencies -- 986.1956 997.6104 1062.0579 Red. masses -- 3.9967 2.9392 1.9138 Frc consts -- 2.2902 1.7235 1.2719 IR Inten -- 9.5389 26.4980 9.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 -0.08 -0.01 0.00 0.06 -0.06 -0.04 2 1 -0.01 0.17 0.06 0.16 -0.08 0.01 -0.13 0.17 0.03 3 1 0.05 -0.35 0.10 0.14 -0.24 -0.04 -0.10 -0.09 0.12 4 1 0.05 -0.10 0.13 0.00 0.39 -0.01 0.03 -0.42 0.13 5 6 -0.03 0.06 0.04 -0.03 0.00 0.00 -0.03 0.10 0.13 6 1 0.21 0.36 0.24 0.25 0.00 0.07 -0.42 0.38 0.16 7 6 -0.10 0.01 0.00 0.13 -0.01 -0.03 -0.01 -0.03 -0.04 8 1 0.16 -0.08 0.10 0.12 0.04 0.05 -0.11 -0.01 -0.01 9 6 -0.08 0.04 0.02 0.15 -0.05 -0.05 0.11 -0.02 -0.11 10 1 0.04 0.10 0.06 0.07 -0.10 -0.11 0.28 0.07 -0.04 11 1 -0.36 -0.10 0.10 0.43 0.09 -0.14 -0.04 -0.17 -0.05 12 6 0.11 -0.03 -0.02 -0.17 0.04 0.05 -0.05 0.06 0.10 13 1 0.12 -0.10 -0.18 -0.14 0.13 0.22 -0.11 -0.02 -0.05 14 1 0.15 -0.06 -0.21 -0.26 0.12 0.28 0.02 -0.01 -0.12 15 1 -0.12 0.03 0.02 0.09 0.01 0.00 -0.33 0.09 0.15 16 8 -0.07 -0.03 0.24 -0.07 -0.01 0.13 0.01 -0.02 -0.05 17 8 0.09 0.05 -0.27 0.05 0.02 -0.13 -0.01 -0.01 0.01 18 1 0.02 0.09 -0.03 0.02 -0.04 0.01 0.03 0.01 -0.03 19 8 0.11 0.03 0.03 -0.11 -0.07 -0.01 -0.02 -0.02 0.01 20 8 -0.07 -0.06 -0.01 0.08 0.06 0.01 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1080.9967 1091.3886 1119.7914 Red. masses -- 2.0121 2.2148 2.0439 Frc consts -- 1.3853 1.5543 1.5100 IR Inten -- 7.6081 3.6454 5.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.03 0.06 0.02 0.00 0.03 -0.02 -0.04 2 1 -0.25 0.06 -0.05 -0.14 0.08 -0.01 -0.07 0.17 0.03 3 1 -0.21 0.49 0.02 -0.11 0.18 0.04 -0.06 -0.10 0.09 4 1 -0.03 -0.38 -0.09 0.00 -0.22 -0.02 0.03 -0.17 0.11 5 6 -0.10 -0.14 -0.09 -0.07 -0.04 0.00 -0.03 0.03 0.12 6 1 -0.28 -0.18 -0.14 -0.19 0.00 -0.01 -0.20 0.23 0.17 7 6 -0.04 -0.03 -0.02 0.08 -0.05 -0.02 0.05 -0.03 -0.14 8 1 0.06 -0.10 0.02 0.05 0.13 0.02 -0.09 0.21 -0.10 9 6 0.04 0.07 -0.02 0.06 -0.12 0.04 -0.05 0.08 0.14 10 1 0.30 0.16 -0.01 -0.45 -0.35 -0.09 -0.10 -0.02 -0.06 11 1 0.09 -0.03 -0.02 0.15 0.17 -0.04 0.14 0.29 0.06 12 6 -0.03 -0.04 0.02 -0.03 0.09 -0.02 -0.02 -0.09 -0.11 13 1 0.20 0.01 -0.08 -0.39 0.05 0.24 0.22 0.09 0.09 14 1 -0.21 0.14 0.08 0.23 -0.19 0.01 -0.23 0.12 0.29 15 1 0.02 0.12 -0.02 0.03 -0.20 0.02 0.48 -0.04 -0.21 16 8 0.03 0.01 0.11 -0.01 0.00 0.04 0.00 0.00 -0.03 17 8 0.02 0.01 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.00 18 1 -0.02 -0.01 0.03 -0.06 -0.03 0.00 0.03 0.01 -0.02 19 8 -0.02 -0.02 0.00 0.05 0.17 -0.02 -0.01 -0.02 0.02 20 8 0.01 0.02 0.00 -0.07 -0.07 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1147.0002 1186.7806 1222.0186 Red. masses -- 2.4856 1.8188 2.3331 Frc consts -- 1.9267 1.5093 2.0527 IR Inten -- 10.3370 10.5048 52.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.15 0.03 0.01 0.00 -0.02 -0.02 0.03 2 1 0.01 -0.71 -0.12 -0.07 0.05 -0.01 0.05 -0.12 0.00 3 1 -0.01 0.33 -0.12 -0.05 0.07 0.02 0.03 0.01 -0.03 4 1 -0.06 -0.22 -0.26 0.01 -0.07 -0.01 -0.01 0.13 -0.03 5 6 -0.08 0.24 -0.12 -0.04 -0.03 -0.01 0.04 0.03 0.00 6 1 -0.03 0.22 -0.13 -0.14 -0.06 -0.05 -0.39 0.19 -0.02 7 6 0.00 0.04 -0.02 0.16 0.14 -0.01 0.22 -0.11 0.07 8 1 0.01 -0.09 -0.01 0.03 0.80 0.08 0.06 -0.41 0.08 9 6 -0.01 -0.01 0.03 -0.08 -0.05 -0.06 -0.04 0.09 -0.05 10 1 -0.05 -0.05 -0.03 -0.20 -0.03 0.08 -0.32 0.09 0.22 11 1 0.01 0.08 0.01 -0.34 -0.20 0.03 -0.11 -0.24 0.02 12 6 0.00 0.00 -0.03 0.03 -0.01 0.01 0.01 -0.09 0.03 13 1 -0.03 0.02 0.05 0.01 -0.06 -0.08 0.29 -0.07 -0.17 14 1 0.01 -0.02 0.05 0.01 0.01 -0.08 -0.20 0.14 -0.02 15 1 0.09 -0.05 -0.04 -0.10 0.02 0.03 -0.06 0.19 0.00 16 8 -0.02 -0.05 0.02 -0.03 0.00 0.02 -0.03 -0.02 0.00 17 8 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 18 1 0.06 0.06 -0.03 0.02 0.01 0.03 -0.09 -0.16 -0.02 19 8 0.02 -0.05 0.01 -0.03 -0.07 0.03 -0.06 0.12 -0.06 20 8 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 1287.7995 1295.0652 1343.1091 Red. masses -- 1.3163 1.5132 1.5329 Frc consts -- 1.2861 1.4953 1.6293 IR Inten -- 4.7420 9.0493 10.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.05 -0.01 0.04 0.00 0.00 -0.02 2 1 -0.11 0.02 -0.03 0.11 -0.10 0.02 0.03 0.04 0.00 3 1 -0.07 0.00 0.08 0.11 0.01 -0.11 0.00 -0.04 0.01 4 1 0.02 -0.11 -0.01 -0.04 0.14 -0.06 0.02 -0.01 0.04 5 6 -0.11 0.03 0.02 0.10 0.00 -0.05 0.05 0.00 0.03 6 1 0.62 -0.04 0.14 -0.38 0.17 -0.08 -0.45 -0.20 -0.17 7 6 0.01 -0.04 0.00 -0.09 -0.12 -0.03 -0.01 0.16 -0.07 8 1 -0.01 0.11 0.00 0.03 0.66 -0.04 -0.02 -0.45 -0.07 9 6 -0.04 0.03 -0.03 -0.03 0.03 -0.01 -0.05 -0.04 0.01 10 1 -0.31 0.01 0.15 0.03 0.05 0.01 -0.33 -0.09 0.10 11 1 0.51 0.00 -0.15 0.45 0.04 -0.12 0.50 0.13 -0.15 12 6 0.03 -0.03 0.07 0.02 0.00 0.04 0.04 -0.01 0.04 13 1 0.12 -0.10 -0.16 0.06 -0.05 -0.10 -0.01 -0.08 -0.10 14 1 -0.04 0.05 -0.13 0.03 0.00 -0.11 0.01 0.03 -0.09 15 1 -0.16 0.13 0.08 -0.07 0.06 0.05 -0.13 0.03 0.07 16 8 0.02 0.01 -0.03 -0.02 0.00 0.03 -0.01 -0.01 0.03 17 8 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 18 1 0.00 0.01 0.01 0.03 0.07 0.00 0.01 0.00 -0.01 19 8 0.00 0.01 0.00 0.02 0.03 0.01 0.01 -0.05 0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1385.3302 1389.7815 1420.2105 Red. masses -- 1.3215 1.6412 1.3046 Frc consts -- 1.4942 1.8677 1.5503 IR Inten -- 1.8760 14.6914 12.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.00 0.02 -0.01 -0.02 0.14 0.02 2 1 -0.04 0.09 0.09 0.03 -0.06 -0.03 0.07 -0.48 -0.22 3 1 -0.04 0.27 -0.13 0.03 -0.08 0.03 0.27 -0.45 0.14 4 1 0.00 0.26 -0.12 -0.02 -0.14 0.04 -0.14 -0.45 -0.04 5 6 -0.01 -0.12 -0.03 -0.02 0.02 0.02 0.01 -0.06 -0.01 6 1 0.06 0.77 0.37 0.03 -0.08 -0.02 0.01 0.26 0.13 7 6 0.01 0.07 -0.01 0.12 -0.02 0.02 0.00 0.02 -0.01 8 1 0.01 -0.14 -0.05 0.01 -0.09 0.05 0.01 -0.01 -0.02 9 6 -0.03 -0.03 0.01 -0.18 -0.04 0.04 0.01 0.00 0.00 10 1 0.04 -0.01 -0.02 0.74 0.12 -0.28 -0.07 -0.02 0.02 11 1 0.11 0.02 -0.03 0.34 -0.04 -0.09 -0.02 0.01 0.00 12 6 0.01 0.01 0.00 0.02 0.06 0.00 0.03 -0.01 -0.02 13 1 -0.05 -0.02 -0.01 -0.07 -0.04 -0.12 -0.11 -0.01 0.11 14 1 0.02 0.00 -0.01 0.18 -0.11 -0.08 -0.09 0.10 0.09 15 1 -0.04 -0.04 0.02 0.05 -0.19 0.03 -0.15 0.04 0.02 16 8 0.02 0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.05 -0.01 -0.06 -0.09 0.00 -0.01 -0.02 0.00 19 8 0.00 -0.01 0.01 -0.02 0.03 -0.01 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 37 38 39 A A A Frequencies -- 1427.5816 1480.6302 1498.3092 Red. masses -- 1.2472 1.0708 1.0504 Frc consts -- 1.4976 1.3831 1.3893 IR Inten -- 4.9096 5.0443 4.2667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 0.00 -0.02 0.03 0.01 -0.03 2 1 0.00 -0.12 -0.06 -0.02 -0.18 -0.09 -0.26 -0.32 -0.20 3 1 0.06 -0.11 0.05 -0.23 0.01 0.21 -0.43 -0.09 0.46 4 1 -0.03 -0.09 -0.01 0.09 0.14 0.21 0.15 0.35 0.22 5 6 0.00 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 6 1 0.00 0.09 0.04 -0.02 0.04 0.00 -0.05 0.06 -0.01 7 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 8 1 0.00 -0.02 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.02 9 6 0.03 0.00 -0.01 0.00 -0.06 -0.03 0.00 0.03 0.02 10 1 -0.12 -0.03 0.04 0.15 0.25 0.55 -0.03 -0.11 -0.28 11 1 -0.06 0.00 0.01 -0.12 0.58 -0.09 0.07 -0.27 0.04 12 6 -0.11 0.03 0.07 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.41 0.03 -0.37 -0.04 -0.05 -0.10 0.02 0.04 0.06 14 1 0.28 -0.34 -0.32 -0.04 0.04 0.06 0.03 -0.03 0.01 15 1 0.54 -0.09 -0.07 -0.01 -0.13 0.02 -0.03 0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.5330 1509.7482 1513.4926 Red. masses -- 1.0392 1.0448 1.0577 Frc consts -- 1.3860 1.4032 1.4274 IR Inten -- 4.7658 13.8280 4.2587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 0.00 -0.03 0.01 0.00 0.01 2 1 -0.17 0.04 -0.01 0.62 -0.11 0.05 -0.12 0.03 0.00 3 1 0.06 -0.08 0.01 -0.14 0.27 -0.09 0.04 -0.05 0.01 4 1 -0.04 0.04 -0.17 0.10 -0.19 0.56 -0.03 0.03 -0.12 5 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.01 0.03 0.06 0.02 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 9 6 0.01 0.02 -0.01 0.00 0.01 0.00 -0.03 -0.03 -0.01 10 1 -0.07 0.00 0.01 -0.07 -0.04 -0.06 0.09 0.06 0.11 11 1 0.02 -0.04 -0.01 0.04 -0.09 0.00 0.04 0.13 -0.05 12 6 -0.01 0.03 -0.03 -0.01 0.00 -0.01 -0.02 -0.03 -0.03 13 1 0.35 0.06 -0.23 0.18 0.10 0.04 0.33 0.34 0.48 14 1 0.14 -0.18 0.59 0.10 -0.13 0.16 0.28 -0.33 -0.01 15 1 -0.35 -0.44 0.13 -0.14 0.00 0.02 -0.20 0.49 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1571.5460 1765.0017 3038.3401 Red. masses -- 1.1313 1.0381 1.0691 Frc consts -- 1.6462 1.9053 5.8150 IR Inten -- 55.9293 10.3044 14.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 3 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 5 6 0.00 -0.02 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 6 1 0.00 0.02 0.02 0.02 0.02 -0.01 0.00 0.01 -0.01 7 6 0.02 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 8 1 0.06 -0.07 -0.04 -0.56 -0.02 0.82 0.00 0.00 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.07 10 1 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.08 0.23 -0.12 11 1 0.00 0.02 -0.01 0.02 0.02 -0.01 0.22 0.13 0.92 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.08 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.54 0.83 -0.04 0.04 0.05 0.00 0.00 0.00 0.00 19 8 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.0413 3066.0796 3082.0358 Red. masses -- 1.0365 1.0354 1.0858 Frc consts -- 5.7224 5.7350 6.0769 IR Inten -- 22.8405 9.2972 6.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 -0.01 0.01 2 1 0.00 -0.01 0.01 -0.09 -0.20 0.49 0.02 0.05 -0.13 3 1 -0.01 -0.01 -0.01 -0.38 -0.28 -0.41 0.00 0.01 0.01 4 1 0.01 0.00 0.00 0.53 -0.09 -0.15 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 -0.07 6 1 0.00 0.00 0.01 -0.01 -0.03 0.07 -0.19 -0.39 0.89 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 11 1 0.01 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 12 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.40 -0.19 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.40 -0.39 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.15 0.10 0.65 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3117.3297 3133.2618 3144.2871 Red. masses -- 1.0927 1.1024 1.1024 Frc consts -- 6.2561 6.3763 6.4212 IR Inten -- 3.6944 24.7961 9.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 -0.03 2 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.05 0.12 3 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.43 0.33 0.48 4 1 -0.06 0.01 0.02 0.01 0.00 0.00 0.63 -0.12 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.06 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.26 0.81 -0.34 0.04 -0.12 0.05 -0.01 0.03 -0.01 11 1 -0.05 -0.05 -0.22 0.02 0.02 0.11 0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 -0.06 -0.04 -0.06 0.00 0.01 0.00 13 1 0.09 -0.23 0.10 0.03 -0.11 0.03 0.02 -0.05 0.02 14 1 0.01 0.02 -0.01 0.51 0.49 0.03 -0.03 -0.02 0.00 15 1 0.04 0.03 0.16 0.14 0.09 0.64 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3152.1015 3154.9394 3557.4568 Red. masses -- 1.1021 1.1031 1.0696 Frc consts -- 6.4514 6.4691 7.9752 IR Inten -- 12.7716 10.5801 60.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 0.01 -0.08 0.00 0.00 0.00 2 1 -0.02 -0.05 0.12 -0.12 -0.31 0.73 0.00 0.00 0.00 3 1 0.06 0.04 0.06 0.18 0.13 0.17 0.00 0.00 0.00 4 1 -0.04 0.01 0.01 -0.45 0.08 0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 -0.02 -0.05 0.10 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.08 0.22 -0.09 0.02 -0.07 0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.07 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.00 -0.08 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.28 0.70 -0.32 0.04 -0.11 0.05 0.00 0.00 0.00 14 1 0.30 0.27 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 15 1 -0.05 -0.05 -0.22 0.01 0.01 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 -0.43 0.43 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 -0.05 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 941.567341311.428521738.10107 X 0.99921 0.01308 -0.03750 Y -0.01176 0.99931 0.03513 Z 0.03794 -0.03466 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09199 0.06605 0.04983 Rotational constants (GHZ): 1.91674 1.37616 1.03834 1 imaginary frequencies ignored. Zero-point vibrational energy 422841.8 (Joules/Mol) 101.06161 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.33 115.54 201.17 294.91 321.17 (Kelvin) 326.01 378.82 402.69 466.22 512.84 603.96 672.96 709.64 833.77 845.11 1007.74 1129.34 1213.40 1289.46 1382.15 1418.91 1435.34 1528.06 1555.31 1570.26 1611.13 1650.28 1707.51 1758.21 1852.85 1863.31 1932.43 1993.18 1999.58 2043.36 2053.97 2130.29 2155.73 2164.68 2172.19 2177.58 2261.10 2539.44 4371.49 4404.15 4411.40 4434.36 4485.14 4508.06 4523.92 4535.17 4539.25 5118.38 Zero-point correction= 0.161052 (Hartree/Particle) Thermal correction to Energy= 0.171165 Thermal correction to Enthalpy= 0.172109 Thermal correction to Gibbs Free Energy= 0.125274 Sum of electronic and zero-point Energies= -497.649241 Sum of electronic and thermal Energies= -497.639128 Sum of electronic and thermal Enthalpies= -497.638184 Sum of electronic and thermal Free Energies= -497.685019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.408 36.939 98.573 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.152 Vibrational 105.630 30.977 27.430 Vibration 1 0.598 1.969 4.181 Vibration 2 0.600 1.963 3.883 Vibration 3 0.615 1.914 2.806 Vibration 4 0.640 1.833 2.088 Vibration 5 0.649 1.806 1.933 Vibration 6 0.650 1.801 1.906 Vibration 7 0.670 1.740 1.640 Vibration 8 0.680 1.711 1.534 Vibration 9 0.709 1.627 1.290 Vibration 10 0.732 1.562 1.138 Vibration 11 0.782 1.427 0.893 Vibration 12 0.825 1.322 0.744 Vibration 13 0.849 1.265 0.675 Vibration 14 0.936 1.076 0.486 Vibration 15 0.945 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.238866D-57 -57.621846 -132.679203 Total V=0 0.286248D+17 16.456742 37.893050 Vib (Bot) 0.369121D-71 -71.432831 -164.480171 Vib (Bot) 1 0.298786D+01 0.475360 1.094557 Vib (Bot) 2 0.256444D+01 0.408992 0.941740 Vib (Bot) 3 0.145435D+01 0.162669 0.374559 Vib (Bot) 4 0.970917D+00 -0.012818 -0.029514 Vib (Bot) 5 0.884929D+00 -0.053091 -0.122247 Vib (Bot) 6 0.870508D+00 -0.060227 -0.138678 Vib (Bot) 7 0.736500D+00 -0.132827 -0.305847 Vib (Bot) 8 0.686983D+00 -0.163054 -0.375445 Vib (Bot) 9 0.578721D+00 -0.237531 -0.546935 Vib (Bot) 10 0.515438D+00 -0.287824 -0.662738 Vib (Bot) 11 0.418368D+00 -0.378442 -0.871394 Vib (Bot) 12 0.361311D+00 -0.442118 -1.018015 Vib (Bot) 13 0.335219D+00 -0.474672 -1.092972 Vib (Bot) 14 0.263086D+00 -0.579902 -1.335274 Vib (Bot) 15 0.257504D+00 -0.589217 -1.356721 Vib (V=0) 0.442341D+03 2.645758 6.092082 Vib (V=0) 1 0.352941D+01 0.547702 1.261129 Vib (V=0) 2 0.311273D+01 0.493141 1.135499 Vib (V=0) 3 0.203790D+01 0.309183 0.711920 Vib (V=0) 4 0.159210D+01 0.201970 0.465053 Vib (V=0) 5 0.151642D+01 0.180818 0.416349 Vib (V=0) 6 0.150388D+01 0.177214 0.408051 Vib (V=0) 7 0.139019D+01 0.143073 0.329438 Vib (V=0) 8 0.134967D+01 0.130229 0.299863 Vib (V=0) 9 0.126480D+01 0.102022 0.234913 Vib (V=0) 10 0.121811D+01 0.085685 0.197297 Vib (V=0) 11 0.115194D+01 0.061432 0.141452 Vib (V=0) 12 0.111688D+01 0.048008 0.110543 Vib (V=0) 13 0.110197D+01 0.042171 0.097102 Vib (V=0) 14 0.106499D+01 0.027346 0.062966 Vib (V=0) 15 0.106241D+01 0.026293 0.060543 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.524423D+06 5.719682 13.170054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000004 0.000000602 -0.000000792 2 1 0.000000341 0.000000355 -0.000000946 3 1 0.000000103 0.000000536 -0.000000519 4 1 -0.000000239 0.000000774 -0.000001149 5 6 0.000001661 -0.000000331 0.000000914 6 1 -0.000001474 -0.000000004 -0.000000656 7 6 -0.000000468 0.000001331 -0.000004874 8 1 0.000001841 -0.000000706 0.000003900 9 6 0.000000339 -0.000001377 0.000000422 10 1 0.000000423 0.000000098 0.000000402 11 1 -0.000000275 -0.000000001 0.000000977 12 6 0.000000284 -0.000000756 0.000001192 13 1 0.000000101 -0.000000865 0.000001626 14 1 0.000000565 -0.000000506 0.000001272 15 1 0.000000644 -0.000000980 0.000000752 16 8 0.000000899 0.000002977 -0.000004392 17 8 -0.000002408 -0.000002267 0.000000876 18 1 -0.000002159 0.000002098 -0.000001568 19 8 -0.000009770 -0.000005751 0.000001361 20 8 0.000009587 0.000004773 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009770 RMS 0.000002476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010640 RMS 0.000001260 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07938 0.00164 0.00208 0.00245 0.00319 Eigenvalues --- 0.00638 0.01656 0.02679 0.03179 0.03519 Eigenvalues --- 0.03642 0.03852 0.04448 0.04509 0.04563 Eigenvalues --- 0.04587 0.05498 0.06246 0.06844 0.07097 Eigenvalues --- 0.07259 0.09646 0.10776 0.12375 0.12456 Eigenvalues --- 0.12997 0.14295 0.14636 0.15253 0.15891 Eigenvalues --- 0.16398 0.18440 0.20910 0.22610 0.24010 Eigenvalues --- 0.25322 0.26763 0.28036 0.29081 0.31585 Eigenvalues --- 0.32038 0.33211 0.33916 0.34036 0.34288 Eigenvalues --- 0.34369 0.34456 0.34639 0.34907 0.35061 Eigenvalues --- 0.35076 0.38763 0.45341 0.61290 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.77013 0.53635 0.15031 0.12086 -0.10833 A19 A33 D15 D25 R6 1 0.10179 0.06655 -0.06337 -0.06273 -0.06197 Angle between quadratic step and forces= 79.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004767 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R4 2.85852 0.00000 0.00000 0.00000 0.00000 2.85851 R5 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 R6 2.93366 0.00000 0.00000 0.00000 0.00000 2.93366 R7 2.70269 0.00000 0.00000 -0.00001 -0.00001 2.70268 R8 2.46234 0.00000 0.00000 -0.00002 -0.00002 2.46232 R9 2.84720 0.00000 0.00000 0.00000 0.00000 2.84721 R10 2.57568 0.00000 0.00000 0.00000 0.00000 2.57568 R11 2.47458 0.00000 0.00000 0.00006 0.00006 2.47463 R12 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R13 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 R14 2.88231 0.00000 0.00000 0.00000 0.00000 2.88231 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R17 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R18 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R19 1.84551 0.00000 0.00000 -0.00001 -0.00001 1.84550 R20 2.68305 0.00001 0.00000 0.00004 0.00004 2.68309 A1 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A2 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A3 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A4 1.89164 0.00000 0.00000 0.00000 0.00000 1.89164 A5 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A6 1.90123 0.00000 0.00000 0.00000 0.00000 1.90123 A7 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A8 2.00042 0.00000 0.00000 -0.00001 -0.00001 2.00041 A9 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A10 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A11 1.83793 0.00000 0.00000 0.00001 0.00001 1.83794 A12 1.78176 0.00000 0.00000 0.00000 0.00000 1.78175 A13 1.53861 0.00000 0.00000 0.00001 0.00001 1.53863 A14 2.10243 0.00000 0.00000 0.00000 0.00000 2.10243 A15 2.00461 0.00000 0.00000 0.00002 0.00002 2.00463 A16 1.96529 0.00000 0.00000 -0.00004 -0.00004 1.96525 A17 1.93501 0.00000 0.00000 0.00001 0.00001 1.93502 A18 1.89169 0.00000 0.00000 0.00000 0.00000 1.89169 A19 2.32473 0.00000 0.00000 -0.00003 -0.00003 2.32470 A20 1.87731 0.00000 0.00000 0.00000 0.00000 1.87731 A21 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A22 1.97888 0.00000 0.00000 0.00000 0.00000 1.97888 A23 1.86403 0.00000 0.00000 0.00001 0.00001 1.86404 A24 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A25 1.92331 0.00000 0.00000 0.00000 0.00000 1.92331 A26 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A27 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A28 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A29 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A30 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 A31 1.88732 0.00000 0.00000 0.00000 0.00000 1.88732 A32 1.82999 0.00000 0.00000 -0.00001 -0.00001 1.82998 A33 1.61050 0.00000 0.00000 -0.00001 -0.00001 1.61050 A34 2.00286 0.00000 0.00000 -0.00001 -0.00001 2.00285 A35 1.83593 0.00000 0.00000 -0.00001 -0.00001 1.83593 D1 3.10072 0.00000 0.00000 0.00004 0.00004 3.10076 D2 -0.97735 0.00000 0.00000 0.00003 0.00003 -0.97731 D3 1.04552 0.00000 0.00000 0.00002 0.00002 1.04554 D4 -1.06275 0.00000 0.00000 0.00004 0.00004 -1.06271 D5 1.14237 0.00000 0.00000 0.00003 0.00003 1.14240 D6 -3.11796 0.00000 0.00000 0.00002 0.00002 -3.11793 D7 1.01603 0.00000 0.00000 0.00004 0.00004 1.01606 D8 -3.06204 0.00000 0.00000 0.00003 0.00003 -3.06201 D9 -1.03918 0.00000 0.00000 0.00002 0.00002 -1.03916 D10 1.57331 0.00000 0.00000 -0.00002 -0.00002 1.57328 D11 -0.43886 0.00000 0.00000 0.00002 0.00002 -0.43884 D12 -2.75159 0.00000 0.00000 0.00000 0.00000 -2.75159 D13 -2.49840 0.00000 0.00000 -0.00003 -0.00003 -2.49843 D14 1.77262 0.00000 0.00000 0.00001 0.00001 1.77263 D15 -0.54011 0.00000 0.00000 -0.00001 -0.00001 -0.54012 D16 -0.55010 0.00000 0.00000 -0.00002 -0.00002 -0.55012 D17 -2.56227 0.00000 0.00000 0.00002 0.00002 -2.56225 D18 1.40819 0.00000 0.00000 0.00000 0.00000 1.40819 D19 -1.34947 0.00000 0.00000 0.00005 0.00005 -1.34943 D20 2.81777 0.00000 0.00000 0.00004 0.00004 2.81781 D21 0.80155 0.00000 0.00000 0.00004 0.00004 0.80158 D22 0.19874 0.00000 0.00000 -0.00001 -0.00001 0.19873 D23 2.33523 0.00000 0.00000 -0.00002 -0.00002 2.33521 D24 -1.82521 0.00000 0.00000 -0.00004 -0.00004 -1.82525 D25 0.84492 0.00000 0.00000 -0.00002 -0.00002 0.84490 D26 -1.16920 0.00000 0.00000 -0.00003 -0.00003 -1.16922 D27 2.96588 0.00000 0.00000 -0.00003 -0.00003 2.96585 D28 -0.93173 0.00000 0.00000 -0.00001 -0.00001 -0.93174 D29 -2.94585 0.00000 0.00000 -0.00002 -0.00002 -2.94586 D30 1.18922 0.00000 0.00000 -0.00001 -0.00001 1.18921 D31 -3.07890 0.00000 0.00000 0.00001 0.00001 -3.07889 D32 1.19017 0.00000 0.00000 0.00000 0.00000 1.19017 D33 -0.95794 0.00000 0.00000 0.00000 0.00000 -0.95794 D34 -0.76850 0.00000 0.00000 0.00018 0.00018 -0.76832 D35 0.94139 0.00000 0.00000 0.00021 0.00021 0.94160 D36 3.10677 0.00000 0.00000 0.00017 0.00017 3.10693 D37 0.25926 0.00000 0.00000 0.00003 0.00003 0.25930 D38 1.09842 0.00000 0.00000 -0.00005 -0.00005 1.09837 D39 -3.08609 0.00000 0.00000 -0.00004 -0.00004 -3.08614 D40 -1.00003 0.00000 0.00000 -0.00005 -0.00005 -1.00008 D41 -3.08527 0.00000 0.00000 -0.00005 -0.00005 -3.08531 D42 -0.98659 0.00000 0.00000 -0.00005 -0.00005 -0.98664 D43 1.09947 0.00000 0.00000 -0.00005 -0.00005 1.09942 D44 -1.03733 0.00000 0.00000 -0.00004 -0.00004 -1.03737 D45 1.06134 0.00000 0.00000 -0.00004 -0.00004 1.06130 D46 -3.13578 0.00000 0.00000 -0.00004 -0.00004 -3.13582 D47 -0.61466 0.00000 0.00000 -0.00004 -0.00004 -0.61470 D48 -0.05990 0.00000 0.00000 -0.00036 -0.00036 -0.06025 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-6.467817D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5524 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4302 -DE/DX = 0.0 ! ! R8 R(7,8) 1.303 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.363 -DE/DX = 0.0 ! ! R11 R(8,17) 1.3095 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5253 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4008 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9766 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4198 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1772 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5246 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0139 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3829 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7423 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.9324 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2597 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.6155 -DE/DX = 0.0 ! ! A9 A(1,5,16) 112.2974 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.5531 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.3058 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.0871 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.1561 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.4602 -DE/DX = 0.0 ! ! A15 A(5,7,19) 114.8558 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.6028 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8679 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3858 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.197 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.5618 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.916 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.3814 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.801 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.7417 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1974 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.4419 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1371 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.6791 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.3204 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0217 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1353 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8508 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.2751 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.7553 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.1912 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.6584 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -55.9979 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 59.9037 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.891 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.4528 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.6457 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.214 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -175.4422 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.5407 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 90.1439 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -25.1447 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -157.6543 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -143.1479 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 101.5635 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -30.9462 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -31.5187 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -146.8073 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 80.6831 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -77.3192 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 161.4465 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 45.9252 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 11.387 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 133.7987 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -104.5769 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 48.4104 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -66.99 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 169.9321 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -53.3843 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -168.7847 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 68.1374 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -176.4077 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 68.1919 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -54.886 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -44.0318 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.9378 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 178.0045 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 14.8546 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.9348 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -176.82 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.2977 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -176.7727 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -56.5275 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 62.9948 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -59.4346 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 60.8106 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -179.6671 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.2177 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1344 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 00:43:44 2017.