Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343678/Gau-32939.inp" -scrdir="/scratch/7343678/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32944. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts046.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 -1.16935 1.48416 1.2678 1 -0.3477 2.20185 1.35904 1 -2.1136 2.03878 1.27775 1 -1.14585 0.81311 2.12998 6 -1.05242 0.7077 -0.03571 1 -1.08146 1.38081 -0.9048 6 0.19245 -0.20118 -0.24449 1 -0.60528 -1.03297 -0.94171 6 1.33908 0.26635 -1.1147 1 0.91045 0.59876 -2.06777 1 1.9841 -0.58996 -1.33646 6 2.18281 1.39502 -0.4883 1 2.60893 1.08118 0.47012 1 3.00915 1.65858 -1.1582 1 1.58813 2.30031 -0.32 8 -2.16143 -0.19843 -0.10863 8 -1.83341 -1.05749 -1.20325 1 1.18603 -2.49949 1.22536 8 0.51747 -0.76074 0.98097 8 1.60883 -1.71624 0.82578 Add virtual bond connecting atoms C7 and H8 Dist= 2.55D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5217 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5554 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.434 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.347 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5135 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3858 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2559 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5421 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4296 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4588 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3217 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7037 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3783 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8057 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4171 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1522 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2621 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.3348 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.8516 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.827 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.0366 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.0584 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.4968 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.2002 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.7554 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9878 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.3206 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.0964 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.3454 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2915 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.7373 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.0189 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.9386 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.183 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.414 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.022 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8921 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.7154 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0942 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2704 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.7161 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.957 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.0489 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.2341 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 99.094 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.6156 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.2258 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -179.1548 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.4952 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -177.6634 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -60.044 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.6858 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -57.4729 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.1466 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 146.5491 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -101.7085 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 36.0012 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -87.9236 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 23.8188 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 161.5285 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 26.9413 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 138.6837 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -83.6067 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -168.8048 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 70.2551 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -42.3156 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -3.9615 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -125.2853 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 104.0564 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -50.6881 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -166.0168 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 71.6103 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 48.3983 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -66.9304 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 170.6967 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 175.3536 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 60.0249 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -62.3479 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 175.0656 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 81.0702 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -45.7223 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -20.5486 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.6931 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.2241 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.2752 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.3906 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -61.0784 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 58.4224 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.3079 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.2231 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 175.7238 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.1865 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -124.8941 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 -1.169347 1.484156 1.267804 2 1 0 -0.347702 2.201854 1.359039 3 1 0 -2.113598 2.038777 1.277751 4 1 0 -1.145850 0.813108 2.129984 5 6 0 -1.052416 0.707697 -0.035710 6 1 0 -1.081464 1.380812 -0.904804 7 6 0 0.192448 -0.201176 -0.244485 8 1 0 -0.605282 -1.032972 -0.941706 9 6 0 1.339076 0.266345 -1.114703 10 1 0 0.910453 0.598756 -2.067774 11 1 0 1.984104 -0.589962 -1.336459 12 6 0 2.182814 1.395021 -0.488296 13 1 0 2.608929 1.081178 0.470121 14 1 0 3.009145 1.658578 -1.158197 15 1 0 1.588130 2.300310 -0.320001 16 8 0 -2.161432 -0.198429 -0.108630 17 8 0 -1.833410 -1.057487 -1.203253 18 1 0 1.186031 -2.499492 1.225364 19 8 0 0.517470 -0.760744 0.980974 20 8 0 1.608829 -1.716240 0.825784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094767 0.000000 3 H 1.095132 1.775272 0.000000 4 H 1.092800 1.777642 1.779073 0.000000 5 C 1.521746 2.162048 2.150130 2.170270 0.000000 6 H 2.176839 2.517440 2.502352 3.088102 1.099660 7 C 2.642319 2.938980 3.557027 2.908250 1.555417 8 H 3.396474 3.977923 4.078805 3.624294 2.012632 9 C 3.667641 3.565223 4.559200 4.123324 2.660498 10 H 4.029340 3.986969 4.734034 4.679263 2.827367 11 H 4.585674 4.527391 5.525896 4.876622 3.549130 12 C 3.785342 3.235296 4.689616 4.274812 3.338257 13 H 3.882533 3.284472 4.885849 4.114046 3.714943 14 H 4.834842 4.230845 5.685146 5.365719 4.319772 15 H 3.284952 2.564433 4.040297 3.960914 3.096727 16 O 2.389539 3.347391 2.632381 2.658196 1.433980 17 O 3.606529 4.404086 3.977529 3.883598 2.255877 18 H 4.628073 4.947005 5.611255 4.150822 4.109381 19 O 2.822623 3.109412 3.853299 2.562005 2.377921 20 O 4.261007 4.411784 5.306683 3.960656 3.701333 6 7 8 9 10 6 H 0.000000 7 C 2.135781 0.000000 8 H 2.460582 1.346987 0.000000 9 C 2.673034 1.513476 2.344927 0.000000 10 H 2.435538 2.116555 2.495600 1.096613 0.000000 11 H 3.669875 2.133915 2.656503 1.094760 1.760852 12 C 3.290774 2.562976 3.724810 1.542138 2.178920 13 H 3.949582 2.827450 4.098053 2.188183 3.091676 14 H 4.107852 3.496761 4.511695 2.174703 2.520925 15 H 2.883436 2.865495 4.038359 2.197861 2.531648 16 O 2.072251 2.357799 1.952455 3.671751 3.729642 17 O 2.569007 2.399293 1.255909 3.438756 3.319536 18 H 4.973521 2.903432 3.171069 3.626181 4.529883 19 O 3.270934 1.385823 2.243073 2.474229 3.361181 20 O 4.452454 2.333887 2.914303 2.787275 3.770890 11 12 13 14 15 11 H 0.000000 12 C 2.167723 0.000000 13 H 2.539064 1.094822 0.000000 14 H 2.477583 1.095925 1.773410 0.000000 15 H 3.089281 1.096139 1.775558 1.770219 0.000000 16 O 4.341236 4.642812 4.972795 5.593294 4.510830 17 O 3.848342 4.759833 5.206577 5.552421 4.874615 18 H 3.293351 4.370062 3.926351 5.127831 5.058452 19 O 2.747850 3.095068 2.833346 4.078923 3.494124 20 O 2.466704 3.425815 2.992030 4.157699 4.176832 16 17 18 19 20 16 O 0.000000 17 O 1.429608 0.000000 18 H 4.275505 4.134560 0.000000 19 O 2.946176 3.222661 1.878815 0.000000 20 O 4.170341 4.049686 0.975657 1.458808 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 -1.169347 1.484156 1.267804 2 1 0 -0.347703 2.201854 1.359039 3 1 0 -2.113599 2.038776 1.277751 4 1 0 -1.145850 0.813108 2.129984 5 6 0 -1.052416 0.707697 -0.035710 6 1 0 -1.081464 1.380812 -0.904804 7 6 0 0.192448 -0.201176 -0.244485 8 1 0 -0.605282 -1.032972 -0.941706 9 6 0 1.339076 0.266345 -1.114703 10 1 0 0.910453 0.598756 -2.067774 11 1 0 1.984104 -0.589962 -1.336459 12 6 0 2.182814 1.395022 -0.488296 13 1 0 2.608929 1.081179 0.470121 14 1 0 3.009145 1.658579 -1.158197 15 1 0 1.588129 2.300310 -0.320001 16 8 0 -2.161432 -0.198430 -0.108630 17 8 0 -1.833410 -1.057488 -1.203253 18 1 0 1.186032 -2.499492 1.225364 19 8 0 0.517470 -0.760744 0.980974 20 8 0 1.608829 -1.716240 0.825784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8952772 1.1989700 1.0615504 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 508.6900892857 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 = 508.6781166188 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-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) = -497.809052758 A.U. after 20 cycles NFock= 20 Conv=0.51D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7501 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 0.71412675D+02 **** Warning!!: The largest beta MO coefficient is 0.69965818D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-01 9.47D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-02 2.80D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.60D-04 5.04D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-05 7.00D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-07 8.44D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-09 6.19D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-11 5.88D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-13 4.49D-08. 18 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-14 1.18D-08. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-14 7.04D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.57D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.95D-15 4.94D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.92D-15 4.49D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 7.56D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.67D-15 4.35D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 8.20D-15 5.15D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.38D-15 3.61D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.50D-15 3.56D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 6.73D-09. 7 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.59D-15 3.92D-09. 7 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.70D-15 3.74D-09. 7 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 5.02D-09. 7 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 3.39D-15 2.71D-09. 7 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 5.21D-09. 7 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-15 3.12D-09. 7 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 4.89D-15 2.94D-09. 7 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 6.32D-09. 7 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 4.94D-15 3.20D-09. 7 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 9.71D-15 4.21D-09. 7 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 8.53D-15 3.72D-09. 7 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 3.17D-15 2.60D-09. 7 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 4.69D-09. 5 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 3.00D-15 2.48D-09. 5 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 8.33D-15 4.41D-09. 5 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 6.34D-15 3.34D-09. 5 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 4.58D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-15 2.67D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.52D-09. 4 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-14 8.02D-09. 4 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-15 3.15D-09. 4 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-14 5.38D-09. 4 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 4.44D-15 3.35D-09. 4 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 8.60D-15 3.76D-09. 4 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-15 2.68D-09. 4 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-14 6.37D-09. 4 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 4.86D-09. 4 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-14 5.75D-09. 4 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.66D-09. 4 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 5.08D-15 3.76D-09. 4 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 5.51D-15 3.24D-09. 4 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 4.49D-09. 4 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 3.97D-15 2.65D-09. 4 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-15 3.65D-09. 4 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 5.36D-09. 4 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 7.42D-15 4.02D-09. 4 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 6.43D-15 3.69D-09. 4 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 4.17D-15 2.78D-09. 4 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 4.16D-09. 4 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 6.48D-15 3.67D-09. 4 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 4.74D-09. 4 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 4.63D-09. 4 vectors produced by pass 61 Test12= 7.31D-14 1.59D-09 XBig12= 9.91D-15 4.30D-09. 4 vectors produced by pass 62 Test12= 7.31D-14 1.59D-09 XBig12= 7.81D-15 4.12D-09. 2 vectors produced by pass 63 Test12= 7.31D-14 1.59D-09 XBig12= 3.21D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 774 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 -- -19.35891 -19.33978 -19.30957 -19.30088 -10.37937 Alpha occ. eigenvalues -- -10.36440 -10.30875 -10.29390 -10.29251 -1.26107 Alpha occ. eigenvalues -- -1.22090 -1.06138 -0.97882 -0.90394 -0.85232 Alpha occ. eigenvalues -- -0.79969 -0.73328 -0.68289 -0.63609 -0.63388 Alpha occ. eigenvalues -- -0.59713 -0.57817 -0.55410 -0.53789 -0.53113 Alpha occ. eigenvalues -- -0.50313 -0.49880 -0.48886 -0.47620 -0.46476 Alpha occ. eigenvalues -- -0.45040 -0.44247 -0.42837 -0.42141 -0.40062 Alpha occ. eigenvalues -- -0.33638 -0.31060 Alpha virt. eigenvalues -- 0.02625 0.03059 0.03616 0.04229 0.05153 Alpha virt. eigenvalues -- 0.05369 0.05773 0.06087 0.06322 0.06958 Alpha virt. eigenvalues -- 0.07702 0.08562 0.09947 0.10571 0.11145 Alpha virt. eigenvalues -- 0.11553 0.12023 0.12245 0.12460 0.12723 Alpha virt. eigenvalues -- 0.13113 0.13482 0.13960 0.14625 0.15032 Alpha virt. eigenvalues -- 0.15076 0.15489 0.16402 0.16709 0.17307 Alpha virt. eigenvalues -- 0.18196 0.18830 0.19116 0.19924 0.20336 Alpha virt. eigenvalues -- 0.20972 0.21066 0.21369 0.22324 0.23205 Alpha virt. eigenvalues -- 0.23572 0.24351 0.24900 0.25051 0.25672 Alpha virt. eigenvalues -- 0.26222 0.26563 0.27257 0.27677 0.28011 Alpha virt. eigenvalues -- 0.28286 0.28897 0.29351 0.29568 0.30324 Alpha virt. eigenvalues -- 0.30894 0.31924 0.32132 0.32557 0.33051 Alpha virt. eigenvalues -- 0.33439 0.34208 0.34473 0.35339 0.35489 Alpha virt. eigenvalues -- 0.35998 0.36323 0.37132 0.37351 0.37826 Alpha virt. eigenvalues -- 0.37914 0.38603 0.39004 0.40039 0.40240 Alpha virt. eigenvalues -- 0.40667 0.40966 0.41551 0.42088 0.42359 Alpha virt. eigenvalues -- 0.42997 0.43640 0.43790 0.44495 0.44956 Alpha virt. eigenvalues -- 0.45356 0.45458 0.46151 0.46456 0.46958 Alpha virt. eigenvalues -- 0.48019 0.48301 0.49043 0.49784 0.50190 Alpha virt. eigenvalues -- 0.50459 0.50834 0.51741 0.52607 0.53414 Alpha virt. eigenvalues -- 0.53900 0.54130 0.54834 0.54886 0.55505 Alpha virt. eigenvalues -- 0.56386 0.56888 0.57046 0.57573 0.58292 Alpha virt. eigenvalues -- 0.58884 0.59597 0.61115 0.61273 0.61372 Alpha virt. eigenvalues -- 0.62578 0.63257 0.63729 0.63826 0.65647 Alpha virt. eigenvalues -- 0.66191 0.66792 0.67894 0.68586 0.69063 Alpha virt. eigenvalues -- 0.70107 0.70714 0.71628 0.72744 0.73588 Alpha virt. eigenvalues -- 0.74416 0.74793 0.75711 0.75857 0.75928 Alpha virt. eigenvalues -- 0.77041 0.77695 0.78275 0.78922 0.79625 Alpha virt. eigenvalues -- 0.80151 0.80708 0.81443 0.81769 0.83126 Alpha virt. eigenvalues -- 0.83685 0.84747 0.84887 0.85245 0.86177 Alpha virt. eigenvalues -- 0.86353 0.87144 0.87564 0.88189 0.89190 Alpha virt. eigenvalues -- 0.89810 0.90141 0.90438 0.91246 0.91791 Alpha virt. eigenvalues -- 0.92658 0.92928 0.93156 0.94488 0.95161 Alpha virt. eigenvalues -- 0.96041 0.96200 0.97053 0.97802 0.98282 Alpha virt. eigenvalues -- 0.98561 0.99968 1.00905 1.01516 1.01716 Alpha virt. eigenvalues -- 1.02246 1.02915 1.02996 1.03653 1.04321 Alpha virt. eigenvalues -- 1.04692 1.06279 1.06630 1.07214 1.08777 Alpha virt. eigenvalues -- 1.08962 1.09889 1.10304 1.10711 1.11773 Alpha virt. eigenvalues -- 1.12762 1.13394 1.13769 1.14261 1.14571 Alpha virt. eigenvalues -- 1.16171 1.16345 1.17150 1.17733 1.17999 Alpha virt. eigenvalues -- 1.18773 1.19178 1.19890 1.20820 1.21895 Alpha virt. eigenvalues -- 1.22432 1.23587 1.24278 1.24917 1.25711 Alpha virt. eigenvalues -- 1.27062 1.28207 1.28425 1.29629 1.30234 Alpha virt. eigenvalues -- 1.30570 1.31195 1.31838 1.33163 1.34344 Alpha virt. eigenvalues -- 1.35076 1.36229 1.36953 1.38872 1.39036 Alpha virt. eigenvalues -- 1.40279 1.40552 1.41403 1.42376 1.42841 Alpha virt. eigenvalues -- 1.43714 1.44652 1.45208 1.46250 1.46661 Alpha virt. eigenvalues -- 1.48078 1.48548 1.49400 1.50270 1.51320 Alpha virt. eigenvalues -- 1.51372 1.52214 1.53075 1.53226 1.54021 Alpha virt. eigenvalues -- 1.54362 1.55555 1.56480 1.56534 1.57317 Alpha virt. eigenvalues -- 1.57623 1.58617 1.59511 1.60031 1.60935 Alpha virt. eigenvalues -- 1.61364 1.62089 1.63096 1.64045 1.64420 Alpha virt. eigenvalues -- 1.64949 1.67010 1.67836 1.68072 1.68770 Alpha virt. eigenvalues -- 1.68981 1.69255 1.70287 1.71105 1.72003 Alpha virt. eigenvalues -- 1.73180 1.73619 1.74157 1.74906 1.75275 Alpha virt. eigenvalues -- 1.76602 1.77347 1.79050 1.79354 1.80782 Alpha virt. eigenvalues -- 1.81832 1.82454 1.83215 1.84761 1.85198 Alpha virt. eigenvalues -- 1.86547 1.87050 1.87646 1.88380 1.89422 Alpha virt. eigenvalues -- 1.90487 1.91608 1.92189 1.93347 1.93873 Alpha virt. eigenvalues -- 1.94650 1.95838 1.96447 1.98856 1.99664 Alpha virt. eigenvalues -- 2.00185 2.02192 2.02886 2.04444 2.05052 Alpha virt. eigenvalues -- 2.06941 2.08555 2.08981 2.09643 2.12588 Alpha virt. eigenvalues -- 2.12963 2.13277 2.13440 2.14998 2.15603 Alpha virt. eigenvalues -- 2.17376 2.18282 2.18974 2.19502 2.20319 Alpha virt. eigenvalues -- 2.22090 2.22542 2.24250 2.26219 2.26778 Alpha virt. eigenvalues -- 2.26950 2.28064 2.29955 2.30468 2.30559 Alpha virt. eigenvalues -- 2.32629 2.34204 2.34411 2.35862 2.36393 Alpha virt. eigenvalues -- 2.37418 2.38961 2.39245 2.41445 2.42653 Alpha virt. eigenvalues -- 2.44530 2.45750 2.47621 2.51168 2.51736 Alpha virt. eigenvalues -- 2.52318 2.55198 2.55986 2.56543 2.57890 Alpha virt. eigenvalues -- 2.59289 2.61344 2.62508 2.64283 2.68351 Alpha virt. eigenvalues -- 2.69082 2.70500 2.70871 2.73707 2.75112 Alpha virt. eigenvalues -- 2.76158 2.78090 2.79625 2.82192 2.83638 Alpha virt. eigenvalues -- 2.85288 2.85937 2.87670 2.89360 2.92859 Alpha virt. eigenvalues -- 2.95340 2.96090 2.96978 2.97201 3.00873 Alpha virt. eigenvalues -- 3.02642 3.05992 3.09261 3.10881 3.12253 Alpha virt. eigenvalues -- 3.13643 3.16268 3.18278 3.19661 3.21340 Alpha virt. eigenvalues -- 3.22400 3.24011 3.25110 3.25872 3.29297 Alpha virt. eigenvalues -- 3.29873 3.30513 3.31724 3.33557 3.35375 Alpha virt. eigenvalues -- 3.37177 3.38324 3.39636 3.40497 3.42282 Alpha virt. eigenvalues -- 3.44248 3.45876 3.46107 3.47165 3.48420 Alpha virt. eigenvalues -- 3.49453 3.51188 3.52413 3.54122 3.54889 Alpha virt. eigenvalues -- 3.56088 3.56419 3.57057 3.59333 3.61198 Alpha virt. eigenvalues -- 3.63517 3.64024 3.65426 3.66035 3.68411 Alpha virt. eigenvalues -- 3.69205 3.70140 3.70542 3.71562 3.72573 Alpha virt. eigenvalues -- 3.74022 3.74290 3.76612 3.77890 3.78685 Alpha virt. eigenvalues -- 3.79689 3.81306 3.82606 3.84584 3.84908 Alpha virt. eigenvalues -- 3.85830 3.87496 3.89277 3.89631 3.91468 Alpha virt. eigenvalues -- 3.92763 3.94260 3.95513 3.97274 3.97695 Alpha virt. eigenvalues -- 3.98434 4.00570 4.02642 4.04107 4.05661 Alpha virt. eigenvalues -- 4.06265 4.06758 4.07996 4.09266 4.10814 Alpha virt. eigenvalues -- 4.11910 4.12856 4.14415 4.15799 4.17640 Alpha virt. eigenvalues -- 4.18927 4.19491 4.22173 4.23290 4.25926 Alpha virt. eigenvalues -- 4.26156 4.29410 4.30542 4.31727 4.32276 Alpha virt. eigenvalues -- 4.35166 4.35691 4.37206 4.38639 4.39565 Alpha virt. eigenvalues -- 4.40761 4.42341 4.43938 4.44634 4.47215 Alpha virt. eigenvalues -- 4.48938 4.50403 4.51883 4.54176 4.54634 Alpha virt. eigenvalues -- 4.55243 4.58352 4.59125 4.61170 4.62753 Alpha virt. eigenvalues -- 4.63496 4.65162 4.65965 4.66253 4.67701 Alpha virt. eigenvalues -- 4.68442 4.71430 4.72071 4.75248 4.75867 Alpha virt. eigenvalues -- 4.77716 4.81174 4.82750 4.85467 4.86184 Alpha virt. eigenvalues -- 4.86829 4.88015 4.89826 4.90890 4.94110 Alpha virt. eigenvalues -- 4.95021 4.96383 4.99526 5.00749 5.01328 Alpha virt. eigenvalues -- 5.03131 5.04849 5.06094 5.08053 5.08319 Alpha virt. eigenvalues -- 5.10022 5.12254 5.13747 5.15109 5.17499 Alpha virt. eigenvalues -- 5.19124 5.20504 5.21442 5.21746 5.22876 Alpha virt. eigenvalues -- 5.24926 5.28328 5.28595 5.29991 5.34009 Alpha virt. eigenvalues -- 5.36071 5.39480 5.39726 5.42780 5.44351 Alpha virt. eigenvalues -- 5.44907 5.45607 5.50112 5.53028 5.56576 Alpha virt. eigenvalues -- 5.59606 5.60356 5.63293 5.64374 5.69355 Alpha virt. eigenvalues -- 5.72801 5.75723 5.84266 5.85590 5.87979 Alpha virt. eigenvalues -- 5.91776 5.92249 5.92493 5.94536 5.96739 Alpha virt. eigenvalues -- 5.97060 6.01830 6.04536 6.07646 6.14667 Alpha virt. eigenvalues -- 6.17454 6.18538 6.24317 6.27620 6.28562 Alpha virt. eigenvalues -- 6.33599 6.40270 6.42711 6.47909 6.49879 Alpha virt. eigenvalues -- 6.53314 6.53415 6.56482 6.59358 6.60301 Alpha virt. eigenvalues -- 6.62031 6.63715 6.66040 6.67547 6.70504 Alpha virt. eigenvalues -- 6.71848 6.73779 6.76199 6.78226 6.80737 Alpha virt. eigenvalues -- 6.83333 6.88025 6.89801 6.91796 6.93313 Alpha virt. eigenvalues -- 6.96248 6.96883 6.97773 7.02046 7.05959 Alpha virt. eigenvalues -- 7.09551 7.10628 7.12677 7.17634 7.18737 Alpha virt. eigenvalues -- 7.22261 7.29389 7.32546 7.32825 7.41782 Alpha virt. eigenvalues -- 7.48798 7.51358 7.55826 7.64123 7.67525 Alpha virt. eigenvalues -- 7.81081 7.89056 7.95792 8.12008 8.32229 Alpha virt. eigenvalues -- 8.37862 13.89818 14.84167 15.10719 15.69216 Alpha virt. eigenvalues -- 16.72955 17.27778 17.73224 18.34818 18.98815 Beta occ. eigenvalues -- -19.35558 -19.33960 -19.30879 -19.29012 -10.37256 Beta occ. eigenvalues -- -10.36452 -10.30872 -10.29324 -10.29244 -1.25557 Beta occ. eigenvalues -- -1.20956 -1.05577 -0.96079 -0.89738 -0.84765 Beta occ. eigenvalues -- -0.79044 -0.73053 -0.67739 -0.63270 -0.61124 Beta occ. eigenvalues -- -0.58898 -0.56997 -0.54880 -0.53543 -0.52663 Beta occ. eigenvalues -- -0.49612 -0.48887 -0.48456 -0.47247 -0.45894 Beta occ. eigenvalues -- -0.44436 -0.42604 -0.41822 -0.41377 -0.38415 Beta occ. eigenvalues -- -0.32110 Beta virt. eigenvalues -- -0.05275 0.02690 0.03140 0.03656 0.04288 Beta virt. eigenvalues -- 0.05219 0.05461 0.05816 0.06137 0.06438 Beta virt. eigenvalues -- 0.07100 0.07745 0.08634 0.10172 0.10683 Beta virt. eigenvalues -- 0.11219 0.11598 0.12078 0.12318 0.12534 Beta virt. eigenvalues -- 0.12785 0.13453 0.13550 0.14138 0.14705 Beta virt. eigenvalues -- 0.15095 0.15107 0.15559 0.16449 0.16784 Beta virt. eigenvalues -- 0.17350 0.18259 0.18938 0.19237 0.20147 Beta virt. eigenvalues -- 0.20549 0.21127 0.21356 0.21516 0.22549 Beta virt. eigenvalues -- 0.23478 0.23812 0.24531 0.25036 0.25178 Beta virt. eigenvalues -- 0.25911 0.26539 0.26716 0.27436 0.27815 Beta virt. eigenvalues -- 0.28199 0.28370 0.28998 0.29571 0.29777 Beta virt. eigenvalues -- 0.30423 0.31165 0.32110 0.32455 0.32736 Beta virt. eigenvalues -- 0.33235 0.33618 0.34345 0.34522 0.35425 Beta virt. eigenvalues -- 0.35551 0.36196 0.36415 0.37432 0.37474 Beta virt. eigenvalues -- 0.37884 0.38148 0.38726 0.39248 0.40117 Beta virt. eigenvalues -- 0.40384 0.40829 0.41047 0.41612 0.42202 Beta virt. eigenvalues -- 0.42469 0.43051 0.43817 0.43875 0.44584 Beta virt. eigenvalues -- 0.45021 0.45510 0.45631 0.46210 0.46543 Beta virt. eigenvalues -- 0.47063 0.48153 0.48372 0.49242 0.49850 Beta virt. eigenvalues -- 0.50284 0.50514 0.50994 0.51865 0.52855 Beta virt. eigenvalues -- 0.53530 0.54001 0.54380 0.54879 0.54979 Beta virt. eigenvalues -- 0.55570 0.56479 0.56931 0.57175 0.57726 Beta virt. eigenvalues -- 0.58392 0.59011 0.59742 0.61178 0.61328 Beta virt. eigenvalues -- 0.61578 0.62632 0.63362 0.63787 0.63941 Beta virt. eigenvalues -- 0.65683 0.66254 0.66871 0.67968 0.68668 Beta virt. eigenvalues -- 0.69262 0.70222 0.70922 0.71753 0.72859 Beta virt. eigenvalues -- 0.73680 0.74489 0.74898 0.75802 0.75911 Beta virt. eigenvalues -- 0.76152 0.77104 0.77865 0.78338 0.79016 Beta virt. eigenvalues -- 0.79726 0.80191 0.80859 0.81537 0.81809 Beta virt. eigenvalues -- 0.83190 0.83754 0.84834 0.84971 0.85336 Beta virt. eigenvalues -- 0.86213 0.86443 0.87249 0.87617 0.88344 Beta virt. eigenvalues -- 0.89261 0.89884 0.90225 0.90548 0.91322 Beta virt. eigenvalues -- 0.91839 0.92853 0.93020 0.93213 0.94600 Beta virt. eigenvalues -- 0.95225 0.96125 0.96338 0.97136 0.97931 Beta virt. eigenvalues -- 0.98382 0.98639 1.00026 1.01084 1.01586 Beta virt. eigenvalues -- 1.01834 1.02547 1.03028 1.03147 1.03691 Beta virt. eigenvalues -- 1.04362 1.04787 1.06358 1.06703 1.07333 Beta virt. eigenvalues -- 1.08892 1.09037 1.09973 1.10491 1.10761 Beta virt. eigenvalues -- 1.11864 1.12880 1.13490 1.13918 1.14335 Beta virt. eigenvalues -- 1.14589 1.16225 1.16454 1.17282 1.17824 Beta virt. eigenvalues -- 1.18087 1.18861 1.19294 1.20081 1.20910 Beta virt. eigenvalues -- 1.21945 1.22514 1.23661 1.24339 1.25015 Beta virt. eigenvalues -- 1.25791 1.27124 1.28261 1.28525 1.29702 Beta virt. eigenvalues -- 1.30331 1.30720 1.31424 1.31908 1.33380 Beta virt. eigenvalues -- 1.34377 1.35109 1.36297 1.37029 1.38932 Beta virt. eigenvalues -- 1.39117 1.40388 1.40630 1.41518 1.42521 Beta virt. eigenvalues -- 1.42924 1.43775 1.44758 1.45313 1.46378 Beta virt. eigenvalues -- 1.46758 1.48244 1.48646 1.49495 1.50419 Beta virt. eigenvalues -- 1.51419 1.51434 1.52304 1.53253 1.53464 Beta virt. eigenvalues -- 1.54149 1.54500 1.55660 1.56577 1.56695 Beta virt. eigenvalues -- 1.57419 1.57761 1.58705 1.59694 1.60125 Beta virt. eigenvalues -- 1.60983 1.61443 1.62191 1.63148 1.64156 Beta virt. eigenvalues -- 1.64514 1.65059 1.67258 1.67939 1.68185 Beta virt. eigenvalues -- 1.68885 1.69085 1.69446 1.70550 1.71222 Beta virt. eigenvalues -- 1.72131 1.73376 1.73697 1.74350 1.75076 Beta virt. eigenvalues -- 1.75384 1.76839 1.77516 1.79200 1.79561 Beta virt. eigenvalues -- 1.81058 1.82056 1.82570 1.83340 1.84898 Beta virt. eigenvalues -- 1.85290 1.86723 1.87135 1.87847 1.88470 Beta virt. eigenvalues -- 1.89690 1.90741 1.91777 1.92297 1.93575 Beta virt. eigenvalues -- 1.94102 1.94935 1.96063 1.96643 1.99150 Beta virt. eigenvalues -- 1.99862 2.00371 2.02419 2.03050 2.04624 Beta virt. eigenvalues -- 2.05185 2.07126 2.08741 2.09145 2.09749 Beta virt. eigenvalues -- 2.12745 2.13179 2.13400 2.13724 2.15155 Beta virt. eigenvalues -- 2.15709 2.17440 2.18527 2.19127 2.19735 Beta virt. eigenvalues -- 2.20624 2.22252 2.22694 2.24450 2.26441 Beta virt. eigenvalues -- 2.27103 2.27179 2.28215 2.30148 2.30688 Beta virt. eigenvalues -- 2.30743 2.32839 2.34431 2.34667 2.36170 Beta virt. eigenvalues -- 2.36620 2.37641 2.39348 2.39531 2.41702 Beta virt. eigenvalues -- 2.42882 2.44831 2.46201 2.47960 2.51359 Beta virt. eigenvalues -- 2.51933 2.52635 2.55454 2.56328 2.56744 Beta virt. eigenvalues -- 2.58318 2.59573 2.61663 2.62711 2.64727 Beta virt. eigenvalues -- 2.68589 2.69315 2.70794 2.71106 2.74011 Beta virt. eigenvalues -- 2.75305 2.76368 2.78335 2.79883 2.82404 Beta virt. eigenvalues -- 2.83857 2.85454 2.86255 2.87950 2.89678 Beta virt. eigenvalues -- 2.93137 2.95755 2.96372 2.97380 2.97978 Beta virt. eigenvalues -- 3.01175 3.03021 3.06217 3.09438 3.11137 Beta virt. eigenvalues -- 3.12633 3.14172 3.16563 3.18595 3.19927 Beta virt. eigenvalues -- 3.21566 3.22654 3.24323 3.25322 3.26140 Beta virt. eigenvalues -- 3.29519 3.30292 3.30845 3.32081 3.33732 Beta virt. eigenvalues -- 3.35678 3.37466 3.38679 3.39850 3.40746 Beta virt. eigenvalues -- 3.42561 3.44385 3.46079 3.46254 3.47628 Beta virt. eigenvalues -- 3.48671 3.49581 3.51406 3.52677 3.54381 Beta virt. eigenvalues -- 3.55450 3.56365 3.56594 3.57346 3.59620 Beta virt. eigenvalues -- 3.61520 3.63676 3.64405 3.65687 3.66336 Beta virt. eigenvalues -- 3.68623 3.69488 3.70387 3.70755 3.71725 Beta virt. eigenvalues -- 3.72789 3.74193 3.74620 3.76804 3.78112 Beta virt. eigenvalues -- 3.78911 3.79985 3.81520 3.83058 3.84863 Beta virt. eigenvalues -- 3.85074 3.86278 3.87863 3.89506 3.89865 Beta virt. eigenvalues -- 3.91796 3.93009 3.94399 3.95862 3.97953 Beta virt. eigenvalues -- 3.98214 3.98789 4.00766 4.03014 4.04321 Beta virt. eigenvalues -- 4.05869 4.06423 4.07001 4.08290 4.09631 Beta virt. eigenvalues -- 4.11044 4.12194 4.13092 4.14573 4.16083 Beta virt. eigenvalues -- 4.18034 4.19158 4.19849 4.22486 4.23466 Beta virt. eigenvalues -- 4.26217 4.26593 4.29705 4.30749 4.32183 Beta virt. eigenvalues -- 4.32639 4.35444 4.36319 4.37869 4.38874 Beta virt. eigenvalues -- 4.39945 4.41095 4.42698 4.44185 4.44881 Beta virt. eigenvalues -- 4.47354 4.49285 4.50706 4.52232 4.54418 Beta virt. eigenvalues -- 4.54753 4.55352 4.58565 4.59267 4.61348 Beta virt. eigenvalues -- 4.62823 4.63699 4.65387 4.66186 4.66527 Beta virt. eigenvalues -- 4.67860 4.68624 4.71472 4.72258 4.75510 Beta virt. eigenvalues -- 4.76036 4.77980 4.81320 4.83215 4.85525 Beta virt. eigenvalues -- 4.86364 4.86879 4.88153 4.90085 4.91145 Beta virt. eigenvalues -- 4.94157 4.95225 4.96532 4.99729 5.00970 Beta virt. eigenvalues -- 5.01732 5.03270 5.04966 5.06301 5.08269 Beta virt. eigenvalues -- 5.08479 5.10192 5.12348 5.13945 5.15217 Beta virt. eigenvalues -- 5.17605 5.19272 5.20642 5.21651 5.21856 Beta virt. eigenvalues -- 5.23179 5.25032 5.28405 5.28701 5.30139 Beta virt. eigenvalues -- 5.34193 5.36231 5.39768 5.39847 5.42993 Beta virt. eigenvalues -- 5.44503 5.45226 5.45742 5.50274 5.53170 Beta virt. eigenvalues -- 5.56870 5.59860 5.60474 5.63779 5.64597 Beta virt. eigenvalues -- 5.69676 5.72994 5.75942 5.84460 5.85707 Beta virt. eigenvalues -- 5.89018 5.91848 5.92392 5.92609 5.94676 Beta virt. eigenvalues -- 5.96890 5.97252 6.02166 6.04793 6.07946 Beta virt. eigenvalues -- 6.14961 6.17918 6.19604 6.24851 6.28108 Beta virt. eigenvalues -- 6.28742 6.33860 6.40456 6.42999 6.48085 Beta virt. eigenvalues -- 6.50458 6.53586 6.53734 6.56978 6.59835 Beta virt. eigenvalues -- 6.60988 6.63235 6.64121 6.66706 6.68056 Beta virt. eigenvalues -- 6.70949 6.72454 6.74098 6.77342 6.79207 Beta virt. eigenvalues -- 6.81236 6.83739 6.88375 6.90629 6.92274 Beta virt. eigenvalues -- 6.93633 6.96907 6.97801 6.98586 7.02595 Beta virt. eigenvalues -- 7.06952 7.10347 7.11482 7.14691 7.18670 Beta virt. eigenvalues -- 7.19879 7.22954 7.30477 7.33205 7.34034 Beta virt. eigenvalues -- 7.42702 7.49477 7.52419 7.56653 7.65869 Beta virt. eigenvalues -- 7.68065 7.81511 7.89988 7.97592 8.12163 Beta virt. eigenvalues -- 8.32478 8.38326 13.91149 14.84316 15.10941 Beta virt. eigenvalues -- 15.69548 16.73372 17.27918 17.73436 18.34889 Beta virt. eigenvalues -- 18.99212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.969311 0.326245 0.454441 0.377075 -0.141821 -0.066622 2 H 0.326245 0.355230 -0.001234 -0.028578 0.013362 -0.014476 3 H 0.454441 -0.001234 0.391724 0.004532 -0.048991 -0.020959 4 H 0.377075 -0.028578 0.004532 0.418141 -0.000462 0.006589 5 C -0.141821 0.013362 -0.048991 -0.000462 5.950551 0.445816 6 H -0.066622 -0.014476 -0.020959 0.006589 0.445816 0.525710 7 C -0.007700 0.029167 -0.017142 -0.042552 -0.371332 -0.147979 8 H 0.023781 0.002809 -0.001661 -0.003153 -0.104417 0.001305 9 C -0.018073 -0.005610 0.000506 -0.002477 -0.089901 0.020526 10 H -0.005578 0.000892 0.000248 0.000206 0.000166 -0.007592 11 H -0.001875 -0.001877 0.000055 -0.000219 0.017811 0.003683 12 C 0.001692 0.007769 0.000459 0.000128 -0.064356 -0.007220 13 H 0.002315 0.001256 0.000385 -0.000554 -0.008082 -0.002460 14 H 0.001287 0.000494 -0.000080 0.000276 -0.009852 -0.002297 15 H -0.006034 -0.004299 -0.000214 -0.000727 0.013821 0.004564 16 O 0.050582 -0.001179 0.015591 0.008805 -0.254458 -0.083798 17 O -0.016503 -0.000238 -0.001666 -0.000842 0.041706 0.039988 18 H -0.000925 0.000132 -0.000105 -0.000955 -0.001923 0.000332 19 O 0.024532 0.007553 0.000998 0.020484 0.048844 0.015905 20 O -0.009126 -0.004876 -0.000086 -0.002481 0.021062 0.004177 7 8 9 10 11 12 1 C -0.007700 0.023781 -0.018073 -0.005578 -0.001875 0.001692 2 H 0.029167 0.002809 -0.005610 0.000892 -0.001877 0.007769 3 H -0.017142 -0.001661 0.000506 0.000248 0.000055 0.000459 4 H -0.042552 -0.003153 -0.002477 0.000206 -0.000219 0.000128 5 C -0.371332 -0.104417 -0.089901 0.000166 0.017811 -0.064356 6 H -0.147979 0.001305 0.020526 -0.007592 0.003683 -0.007220 7 C 6.549179 0.217411 -0.248257 0.005721 -0.091594 0.060742 8 H 0.217411 0.499350 -0.015425 -0.044049 -0.016216 0.012893 9 C -0.248257 -0.015425 5.839383 0.329834 0.471107 0.015327 10 H 0.005721 -0.044049 0.329834 0.620264 -0.082915 -0.053902 11 H -0.091594 -0.016216 0.471107 -0.082915 0.522436 -0.050240 12 C 0.060742 0.012893 0.015327 -0.053902 -0.050240 5.851103 13 H -0.021646 -0.002105 0.010861 0.010068 -0.005693 0.369060 14 H 0.004102 0.000548 -0.062496 -0.013165 -0.005942 0.476442 15 H -0.025359 0.000325 0.038323 -0.020831 0.013081 0.324460 16 O 0.155749 0.008538 -0.009482 -0.002838 -0.000424 0.005495 17 O -0.224162 0.028155 0.040797 0.007374 0.002090 -0.003422 18 H -0.025563 0.013060 0.023748 -0.001497 0.001498 -0.005468 19 O -0.381688 0.005024 0.057191 -0.011040 0.017183 0.017300 20 O -0.105812 0.017730 -0.075418 0.010307 -0.030511 0.008989 13 14 15 16 17 18 1 C 0.002315 0.001287 -0.006034 0.050582 -0.016503 -0.000925 2 H 0.001256 0.000494 -0.004299 -0.001179 -0.000238 0.000132 3 H 0.000385 -0.000080 -0.000214 0.015591 -0.001666 -0.000105 4 H -0.000554 0.000276 -0.000727 0.008805 -0.000842 -0.000955 5 C -0.008082 -0.009852 0.013821 -0.254458 0.041706 -0.001923 6 H -0.002460 -0.002297 0.004564 -0.083798 0.039988 0.000332 7 C -0.021646 0.004102 -0.025359 0.155749 -0.224162 -0.025563 8 H -0.002105 0.000548 0.000325 0.008538 0.028155 0.013060 9 C 0.010861 -0.062496 0.038323 -0.009482 0.040797 0.023748 10 H 0.010068 -0.013165 -0.020831 -0.002838 0.007374 -0.001497 11 H -0.005693 -0.005942 0.013081 -0.000424 0.002090 0.001498 12 C 0.369060 0.476442 0.324460 0.005495 -0.003422 -0.005468 13 H 0.349561 0.000231 0.003404 0.000806 -0.000336 -0.000071 14 H 0.000231 0.415727 -0.027033 0.000443 -0.000058 -0.000064 15 H 0.003404 -0.027033 0.387348 -0.000245 -0.000173 -0.000303 16 O 0.000806 0.000443 -0.000245 8.811636 -0.167455 -0.000036 17 O -0.000336 -0.000058 -0.000173 -0.167455 8.756655 -0.000553 18 H -0.000071 -0.000064 -0.000303 -0.000036 -0.000553 0.647594 19 O 0.020052 0.001830 -0.000701 -0.021885 0.013888 0.043624 20 O 0.000509 -0.000054 -0.000959 0.001075 0.007479 0.149427 19 20 1 C 0.024532 -0.009126 2 H 0.007553 -0.004876 3 H 0.000998 -0.000086 4 H 0.020484 -0.002481 5 C 0.048844 0.021062 6 H 0.015905 0.004177 7 C -0.381688 -0.105812 8 H 0.005024 0.017730 9 C 0.057191 -0.075418 10 H -0.011040 0.010307 11 H 0.017183 -0.030511 12 C 0.017300 0.008989 13 H 0.020052 0.000509 14 H 0.001830 -0.000054 15 H -0.000701 -0.000959 16 O -0.021885 0.001075 17 O 0.013888 0.007479 18 H 0.043624 0.149427 19 O 8.842757 -0.197469 20 O -0.197469 8.505377 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015187 -0.011277 0.009063 -0.000016 -0.006269 0.004112 2 H -0.011277 0.013139 -0.005529 -0.004147 0.006272 -0.003934 3 H 0.009063 -0.005529 0.005014 0.002342 -0.007176 0.001806 4 H -0.000016 -0.004147 0.002342 0.000064 0.003042 0.002061 5 C -0.006269 0.006272 -0.007176 0.003042 0.003574 -0.001152 6 H 0.004112 -0.003934 0.001806 0.002061 -0.001152 0.011395 7 C -0.021102 0.009100 -0.005701 -0.008016 -0.063372 -0.045338 8 H -0.002408 -0.000527 0.000156 -0.000635 -0.003583 -0.002908 9 C 0.005948 -0.002409 0.000358 0.001549 0.023717 0.010595 10 H 0.000293 0.000332 -0.000062 -0.000157 -0.000487 -0.001439 11 H 0.000798 -0.000356 0.000058 0.000271 0.004810 0.002533 12 C -0.001118 0.000115 0.000009 -0.000528 0.000950 -0.002116 13 H -0.000400 0.000488 -0.000075 -0.000172 0.000039 -0.000508 14 H -0.000045 -0.000087 0.000007 0.000018 0.000147 0.000142 15 H -0.000896 0.001127 -0.000214 -0.000207 -0.000811 -0.001035 16 O 0.001805 -0.000069 0.000729 -0.000387 -0.000541 0.000216 17 O 0.002921 -0.001359 0.000252 0.001824 0.023579 0.012526 18 H -0.000085 0.000050 -0.000006 -0.000080 -0.000375 -0.000099 19 O 0.005650 -0.001531 0.001239 0.001398 0.010779 0.005114 20 O 0.001238 -0.000925 0.000153 0.000921 0.004892 0.001203 7 8 9 10 11 12 1 C -0.021102 -0.002408 0.005948 0.000293 0.000798 -0.001118 2 H 0.009100 -0.000527 -0.002409 0.000332 -0.000356 0.000115 3 H -0.005701 0.000156 0.000358 -0.000062 0.000058 0.000009 4 H -0.008016 -0.000635 0.001549 -0.000157 0.000271 -0.000528 5 C -0.063372 -0.003583 0.023717 -0.000487 0.004810 0.000950 6 H -0.045338 -0.002908 0.010595 -0.001439 0.002533 -0.002116 7 C 1.095441 0.033688 -0.128773 0.015912 -0.059879 0.012969 8 H 0.033688 -0.080782 0.009001 0.002274 0.001069 -0.002967 9 C -0.128773 0.009001 0.021900 -0.015102 0.029436 -0.008901 10 H 0.015912 0.002274 -0.015102 0.001844 -0.007049 0.003365 11 H -0.059879 0.001069 0.029436 -0.007049 0.034911 -0.005919 12 C 0.012969 -0.002967 -0.008901 0.003365 -0.005919 0.046074 13 H 0.004840 -0.000291 -0.004623 0.001665 -0.004056 -0.002509 14 H 0.000558 0.000038 -0.001053 -0.000605 0.000422 0.004899 15 H 0.000182 -0.000686 -0.000618 0.001503 -0.001527 -0.002026 16 O 0.014904 0.000190 -0.002471 0.000283 -0.000795 0.000250 17 O -0.157119 -0.050228 0.017062 -0.002272 0.004671 -0.000863 18 H 0.006707 -0.000160 -0.001817 0.000090 -0.000640 0.000183 19 O -0.107440 0.000355 0.002670 -0.000303 0.000157 0.001279 20 O -0.037249 0.000387 0.013517 -0.001122 0.006556 -0.002317 13 14 15 16 17 18 1 C -0.000400 -0.000045 -0.000896 0.001805 0.002921 -0.000085 2 H 0.000488 -0.000087 0.001127 -0.000069 -0.001359 0.000050 3 H -0.000075 0.000007 -0.000214 0.000729 0.000252 -0.000006 4 H -0.000172 0.000018 -0.000207 -0.000387 0.001824 -0.000080 5 C 0.000039 0.000147 -0.000811 -0.000541 0.023579 -0.000375 6 H -0.000508 0.000142 -0.001035 0.000216 0.012526 -0.000099 7 C 0.004840 0.000558 0.000182 0.014904 -0.157119 0.006707 8 H -0.000291 0.000038 -0.000686 0.000190 -0.050228 -0.000160 9 C -0.004623 -0.001053 -0.000618 -0.002471 0.017062 -0.001817 10 H 0.001665 -0.000605 0.001503 0.000283 -0.002272 0.000090 11 H -0.004056 0.000422 -0.001527 -0.000795 0.004671 -0.000640 12 C -0.002509 0.004899 -0.002026 0.000250 -0.000863 0.000183 13 H 0.002044 -0.002709 0.003084 0.000038 -0.000325 0.000098 14 H -0.002709 0.003129 -0.001386 -0.000012 0.000093 -0.000018 15 H 0.003084 -0.001386 0.002616 0.000101 -0.000118 0.000018 16 O 0.000038 -0.000012 0.000101 0.029465 -0.021473 0.000283 17 O -0.000325 0.000093 -0.000118 -0.021473 0.560322 -0.001094 18 H 0.000098 -0.000018 0.000018 0.000283 -0.001094 0.001904 19 O 0.001025 -0.000343 0.001228 -0.005455 0.018748 0.001513 20 O -0.001741 0.000141 -0.000619 -0.001569 0.004044 -0.003532 19 20 1 C 0.005650 0.001238 2 H -0.001531 -0.000925 3 H 0.001239 0.000153 4 H 0.001398 0.000921 5 C 0.010779 0.004892 6 H 0.005114 0.001203 7 C -0.107440 -0.037249 8 H 0.000355 0.000387 9 C 0.002670 0.013517 10 H -0.000303 -0.001122 11 H 0.000157 0.006556 12 C 0.001279 -0.002317 13 H 0.001025 -0.001741 14 H -0.000343 0.000141 15 H 0.001228 -0.000619 16 O -0.005455 -0.001569 17 O 0.018748 0.004044 18 H 0.001513 -0.003532 19 O 0.179075 -0.012387 20 O -0.012387 0.024854 Mulliken charges and spin densities: 1 2 1 C -0.957002 0.003399 2 H 0.317457 -0.001526 3 H 0.223197 0.002422 4 H 0.246763 -0.000854 5 C 0.542453 -0.001967 6 H 0.284808 -0.006826 7 C 0.688716 0.560312 8 H 0.356098 -0.098017 9 C -0.320463 -0.030014 10 H 0.258326 -0.001037 11 H 0.238561 0.005471 12 C -0.967251 0.040831 13 H 0.272441 -0.004086 14 H 0.219663 0.003336 15 H 0.301552 -0.000285 16 O -0.516920 0.015492 17 O -0.522723 0.411191 18 H 0.158047 0.002941 19 O -0.524381 0.102770 20 O -0.299343 -0.003553 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.169584 0.003441 5 C 0.827261 -0.008794 7 C 0.688716 0.560312 9 C 0.176424 -0.025580 12 C -0.173595 0.039796 16 O -0.516920 0.015492 17 O -0.166625 0.313175 19 O -0.524381 0.102770 20 O -0.141295 -0.000613 APT charges: 1 1 C -2.109322 2 H 0.520151 3 H 0.835820 4 H 0.476413 5 C 0.135226 6 H 0.694275 7 C -0.103811 8 H 0.523998 9 C -0.858989 10 H 0.545298 11 H 0.695526 12 C -2.055074 13 H 0.458549 14 H 0.904236 15 H 0.480536 16 O -0.313158 17 O -0.529512 18 H 0.711004 19 O -0.204346 20 O -0.806819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.276938 5 C 0.829500 7 C -0.103811 9 C 0.381834 12 C -0.211753 16 O -0.313158 17 O -0.005513 19 O -0.204346 20 O -0.095815 Electronic spatial extent (au): = 1305.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9041 Y= 1.1834 Z= 0.7218 Tot= 3.2180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5566 YY= -48.4411 ZZ= -54.6001 XY= -4.5366 XZ= -4.0748 YZ= -3.4964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3574 YY= 6.7582 ZZ= 0.5992 XY= -4.5366 XZ= -4.0748 YZ= -3.4964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7614 YYY= -30.6559 ZZZ= 6.2637 XYY= 5.1064 XXY= 6.2645 XXZ= 3.7592 XZZ= 2.8710 YZZ= -6.0432 YYZ= 12.6243 XYZ= -0.7132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.5047 YYYY= -413.1557 ZZZZ= -332.0175 XXXY= -16.7434 XXXZ= -6.9301 YYYX= -37.5169 YYYZ= -38.0455 ZZZX= 5.7892 ZZZY= -16.1558 XXYY= -215.5779 XXZZ= -197.4688 YYZZ= -120.3504 XXYZ= -7.5758 YYXZ= 9.9934 ZZXY= -9.9855 N-N= 5.086781166188D+02 E-N=-2.184003540359D+03 KE= 4.946214085860D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.609 -1.258 93.250 5.319 3.782 91.366 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00131 1.47580 0.52660 0.49227 2 H(1) 0.00011 0.48224 0.17208 0.16086 3 H(1) 0.00081 3.62972 1.29518 1.21075 4 H(1) -0.00020 -0.87237 -0.31128 -0.29099 5 C(13) -0.01548 -17.40776 -6.21152 -5.80660 6 H(1) 0.00097 4.35569 1.55422 1.45290 7 C(13) 0.05775 64.92305 23.16616 21.65600 8 H(1) -0.01672 -74.72156 -26.66251 -24.92443 9 C(13) 0.00239 2.68825 0.95924 0.89671 10 H(1) 0.00031 1.40484 0.50128 0.46861 11 H(1) 0.00409 18.30198 6.53060 6.10488 12 C(13) 0.02364 26.57902 9.48406 8.86581 13 H(1) -0.00063 -2.81535 -1.00459 -0.93910 14 H(1) 0.00155 6.93188 2.47347 2.31223 15 H(1) -0.00054 -2.40732 -0.85899 -0.80300 16 O(17) 0.04133 -25.05466 -8.94013 -8.35734 17 O(17) 0.03919 -23.75657 -8.47693 -7.92434 18 H(1) 0.00078 3.49346 1.24655 1.16529 19 O(17) 0.02198 -13.32223 -4.75370 -4.44382 20 O(17) 0.02253 -13.65486 -4.87239 -4.55477 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003472 -0.001309 0.004781 2 Atom -0.002804 0.003521 -0.000717 3 Atom -0.000390 0.000983 -0.000594 4 Atom -0.001625 -0.001734 0.003359 5 Atom 0.034136 -0.016194 -0.017942 6 Atom -0.001832 0.008838 -0.007006 7 Atom -0.195936 0.305299 -0.109363 8 Atom 0.109663 -0.055387 -0.054275 9 Atom 0.013869 0.000486 -0.014355 10 Atom -0.003415 -0.002902 0.006318 11 Atom 0.010079 -0.007115 -0.002963 12 Atom 0.009694 0.008960 -0.018655 13 Atom 0.003063 -0.002402 -0.000662 14 Atom 0.002368 -0.001843 -0.000525 15 Atom -0.001378 0.006632 -0.005255 16 Atom -0.031474 0.089008 -0.057534 17 Atom 1.561227 -0.877978 -0.683249 18 Atom -0.002619 0.004413 -0.001794 19 Atom 0.180036 -0.006711 -0.173325 20 Atom -0.058380 0.058956 -0.000576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004181 -0.006353 0.007982 2 Atom -0.000613 -0.000083 0.004835 3 Atom -0.002426 -0.000944 0.002548 4 Atom -0.002076 -0.002729 0.003580 5 Atom 0.001525 -0.000374 0.008427 6 Atom -0.004180 0.002870 -0.003216 7 Atom 0.278744 0.166209 0.376204 8 Atom 0.072619 0.085753 0.046144 9 Atom 0.023987 -0.014193 -0.009165 10 Atom 0.004983 -0.005745 -0.007215 11 Atom -0.002765 -0.008262 0.001954 12 Atom 0.035637 0.015566 0.015366 13 Atom 0.004767 0.003824 -0.000142 14 Atom 0.003751 -0.003274 -0.000515 15 Atom 0.002840 -0.000450 0.001433 16 Atom -0.089369 0.076933 -0.153586 17 Atom -0.311848 0.746770 -0.080154 18 Atom -0.004654 0.001652 -0.003943 19 Atom 0.391230 0.280285 0.229768 20 Atom -0.003080 -0.018331 0.037715 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0070 -0.936 -0.334 -0.312 0.6895 -0.3692 0.6232 1 C(13) Bbb -0.0067 -0.896 -0.320 -0.299 0.6000 0.7731 -0.2059 Bcc 0.0137 1.832 0.654 0.611 -0.4058 0.5158 0.7545 Baa -0.0039 -2.102 -0.750 -0.701 -0.2333 -0.5422 0.8072 2 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.9706 -0.0798 0.2269 Bcc 0.0067 3.582 1.278 1.195 -0.0586 0.8365 0.5449 Baa -0.0028 -1.506 -0.537 -0.502 0.4485 0.6768 -0.5838 3 H(1) Bbb -0.0014 -0.759 -0.271 -0.253 0.7530 0.0659 0.6548 Bcc 0.0042 2.265 0.808 0.756 -0.4816 0.7332 0.4800 Baa -0.0039 -2.091 -0.746 -0.697 0.4865 0.8423 -0.2319 4 H(1) Bbb -0.0027 -1.430 -0.510 -0.477 0.7862 -0.3063 0.5368 Bcc 0.0066 3.521 1.256 1.174 -0.3811 0.4435 0.8112 Baa -0.0256 -3.431 -1.224 -1.144 0.0218 -0.6703 0.7418 5 C(13) Bbb -0.0086 -1.156 -0.412 -0.386 -0.0206 0.7415 0.6707 Bcc 0.0342 4.587 1.637 1.530 0.9996 0.0299 -0.0024 Baa -0.0084 -4.478 -1.598 -1.494 -0.3511 0.0888 0.9321 6 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.8717 0.3945 0.2907 Bcc 0.0112 5.954 2.125 1.986 -0.3419 0.9146 -0.2159 Baa -0.3317 -44.514 -15.884 -14.848 -0.1009 -0.4728 0.8754 7 C(13) Bbb -0.3200 -42.947 -15.324 -14.326 0.9284 -0.3609 -0.0880 Bcc 0.6518 87.461 31.208 29.174 0.3575 0.8038 0.4754 Baa -0.1019 -54.391 -19.408 -18.143 -0.1102 -0.6077 0.7865 8 H(1) Bbb -0.0754 -40.256 -14.364 -13.428 -0.5044 0.7160 0.4826 Bcc 0.1774 94.647 33.772 31.571 0.8564 0.3436 0.3854 Baa -0.0204 -2.735 -0.976 -0.912 0.4737 -0.1644 0.8652 9 C(13) Bbb -0.0172 -2.304 -0.822 -0.768 -0.4419 0.8054 0.3950 Bcc 0.0376 5.039 1.798 1.681 0.7618 0.5694 -0.3089 Baa -0.0083 -4.403 -1.571 -1.469 -0.6341 0.7626 0.1276 10 H(1) Bbb -0.0053 -2.827 -1.009 -0.943 0.6595 0.4473 0.6041 Bcc 0.0136 7.230 2.580 2.412 -0.4036 -0.4672 0.7866 Baa -0.0079 -4.235 -1.511 -1.413 -0.0966 0.8613 -0.4988 11 H(1) Bbb -0.0067 -3.553 -1.268 -1.185 0.4502 0.4848 0.7499 Bcc 0.0146 7.788 2.779 2.598 0.8877 -0.1522 -0.4346 Baa -0.0263 -3.531 -1.260 -1.178 0.7097 -0.7038 -0.0305 12 C(13) Bbb -0.0254 -3.415 -1.219 -1.139 -0.1883 -0.2312 0.9545 Bcc 0.0518 6.946 2.478 2.317 0.6788 0.6717 0.2966 Baa -0.0061 -3.244 -1.158 -1.082 -0.5503 0.7288 0.4074 13 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 -0.1224 -0.5531 0.8240 Bcc 0.0072 3.850 1.374 1.284 0.8259 0.4036 0.3936 Baa -0.0045 -2.418 -0.863 -0.807 -0.5737 0.7281 -0.3751 14 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.1610 0.5493 0.8200 Bcc 0.0060 3.226 1.151 1.076 0.8031 0.4100 -0.4323 Baa -0.0056 -2.985 -1.065 -0.996 0.2120 -0.1622 0.9637 15 H(1) Bbb -0.0021 -1.099 -0.392 -0.367 0.9319 -0.2634 -0.2493 Bcc 0.0077 4.084 1.457 1.362 0.2943 0.9510 0.0953 Baa -0.1579 11.426 4.077 3.811 -0.1958 0.4659 0.8629 16 O(17) Bbb -0.0789 5.706 2.036 1.903 0.8955 0.4435 -0.0363 Bcc 0.2368 -17.132 -6.113 -5.715 -0.3997 0.7656 -0.5040 Baa -0.9265 67.044 23.923 22.363 0.2654 0.7885 -0.5548 17 O(17) Bbb -0.8987 65.031 23.205 21.692 -0.1606 0.6036 0.7810 Bcc 1.8253 -132.075 -47.128 -44.055 0.9507 -0.1182 0.2868 Baa -0.0050 -2.659 -0.949 -0.887 0.8536 0.4931 0.1676 18 H(1) Bbb -0.0035 -1.876 -0.669 -0.626 -0.3281 0.2592 0.9084 Bcc 0.0085 4.534 1.618 1.512 -0.4045 0.8304 -0.3830 Baa -0.3350 24.240 8.649 8.086 -0.1157 -0.4734 0.8732 19 O(17) Bbb -0.3136 22.695 8.098 7.570 0.6880 -0.6723 -0.2733 Bcc 0.6486 -46.935 -16.748 -15.656 0.7165 0.5692 0.4034 Baa -0.0643 4.650 1.659 1.551 0.9461 -0.0729 0.3155 20 O(17) Bbb -0.0138 1.002 0.357 0.334 -0.3138 -0.4472 0.8376 Bcc 0.0781 -5.651 -2.017 -1.885 -0.0800 0.8915 0.4460 --------------------------------------------------------------------------------- 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 0.000838901 -0.000416963 -0.001007031 2 1 -0.002370486 -0.002729560 -0.000779714 3 1 0.003488350 -0.002264337 -0.000572028 4 1 0.000043862 0.001839852 -0.003232602 5 6 -0.004728958 -0.006292863 -0.001267048 6 1 0.000549675 -0.001629144 0.002521696 7 6 0.002682636 0.002086128 0.009094052 8 1 -0.011347628 -0.000342967 -0.003125972 9 6 0.000039342 0.000154465 -0.000110522 10 1 0.001039566 -0.001159694 0.003682386 11 1 -0.002483623 0.002865204 0.001041837 12 6 -0.001130228 -0.000897145 -0.000023416 13 1 -0.001877770 0.000693573 -0.003303954 14 1 -0.003460486 -0.001288970 0.002475734 15 1 0.001323061 -0.003478306 -0.000591986 16 8 0.011365230 -0.002424873 -0.010054812 17 8 0.009195318 0.010281169 0.014535111 18 1 0.004718713 0.009625594 -0.005267386 19 8 0.009791072 -0.007202364 -0.009955680 20 8 -0.017676547 0.002581200 0.005941335 ------------------------------------------------------------------- Cartesian Forces: Max 0.017676547 RMS 0.005502867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017760417 RMS 0.003785588 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 --- -0.09235 0.00185 0.00207 0.00237 0.00246 Eigenvalues --- 0.00385 0.00843 0.01241 0.02576 0.02783 Eigenvalues --- 0.03256 0.03522 0.03759 0.04351 0.04429 Eigenvalues --- 0.04483 0.04573 0.04845 0.06154 0.07043 Eigenvalues --- 0.07197 0.09574 0.11187 0.11319 0.11892 Eigenvalues --- 0.12333 0.12532 0.13740 0.14587 0.15346 Eigenvalues --- 0.15817 0.16406 0.17171 0.19345 0.20448 Eigenvalues --- 0.22835 0.25123 0.26184 0.26434 0.27860 Eigenvalues --- 0.28672 0.30055 0.31567 0.32658 0.32691 Eigenvalues --- 0.32847 0.33052 0.33260 0.33536 0.33557 Eigenvalues --- 0.33739 0.34103 0.42926 0.48448 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74142 -0.59558 -0.15123 0.10452 -0.07482 D25 D27 A33 D26 D34 1 -0.06907 -0.06323 -0.06091 -0.05969 0.05937 RFO step: Lambda0=6.036047345D-04 Lambda=-4.90990546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04611550 RMS(Int)= 0.00138504 Iteration 2 RMS(Cart)= 0.00137717 RMS(Int)= 0.00004080 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00004074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06881 -0.00363 0.00000 -0.01119 -0.01119 2.05762 R2 2.06950 -0.00416 0.00000 -0.01191 -0.01191 2.05759 R3 2.06509 -0.00368 0.00000 -0.01047 -0.01047 2.05462 R4 2.87568 -0.00677 0.00000 -0.01960 -0.01960 2.85608 R5 2.07806 -0.00301 0.00000 -0.00761 -0.00761 2.07044 R6 2.93931 -0.00921 0.00000 -0.02205 -0.02200 2.91732 R7 2.70983 -0.01051 0.00000 -0.03281 -0.03281 2.67702 R8 2.54544 -0.00161 0.00000 -0.06828 -0.06824 2.47720 R9 2.86006 -0.00775 0.00000 -0.01757 -0.01757 2.84248 R10 2.61883 -0.01097 0.00000 -0.01592 -0.01592 2.60291 R11 2.37332 -0.01224 0.00000 0.02831 0.02830 2.40162 R12 2.07230 -0.00396 0.00000 -0.01136 -0.01136 2.06094 R13 2.06880 -0.00392 0.00000 -0.01184 -0.01184 2.05696 R14 2.91422 -0.00704 0.00000 -0.02302 -0.02302 2.89120 R15 2.06891 -0.00382 0.00000 -0.01073 -0.01073 2.05818 R16 2.07100 -0.00443 0.00000 -0.01296 -0.01296 2.05804 R17 2.07140 -0.00368 0.00000 -0.01061 -0.01061 2.06079 R18 2.70157 -0.01377 0.00000 -0.07039 -0.07047 2.63110 R19 1.84372 -0.01193 0.00000 -0.02461 -0.02461 1.81911 R20 2.75675 -0.01776 0.00000 -0.07339 -0.07339 2.68336 A1 1.89057 0.00066 0.00000 0.00244 0.00244 1.89301 A2 1.89724 0.00055 0.00000 -0.00032 -0.00033 1.89691 A3 1.92646 -0.00073 0.00000 -0.00399 -0.00400 1.92247 A4 1.89902 0.00061 0.00000 0.00292 0.00292 1.90194 A5 1.90969 -0.00051 0.00000 0.00210 0.00211 1.91179 A6 1.93997 -0.00052 0.00000 -0.00294 -0.00295 1.93703 A7 1.94189 0.00027 0.00000 -0.00206 -0.00214 1.93975 A8 2.06533 -0.00197 0.00000 -0.01087 -0.01087 2.05446 A9 1.88236 0.00105 0.00000 0.01218 0.01211 1.89447 A10 1.84703 0.00063 0.00000 0.00085 0.00081 1.84784 A11 1.90305 -0.00001 0.00000 0.00687 0.00688 1.90992 A12 1.81616 0.00010 0.00000 -0.00599 -0.00593 1.81023 A13 1.52711 -0.00112 0.00000 0.00736 0.00745 1.53455 A14 2.09789 -0.00092 0.00000 -0.01893 -0.01897 2.07892 A15 1.88069 0.00108 0.00000 0.00426 0.00410 1.88478 A16 1.91965 0.00079 0.00000 0.00500 0.00501 1.92466 A17 1.92546 0.00012 0.00000 0.00835 0.00832 1.93378 A18 2.04372 -0.00013 0.00000 -0.00148 -0.00159 2.04213 A19 2.34477 -0.00256 0.00000 -0.02030 -0.02031 2.32446 A20 1.87259 0.00090 0.00000 -0.00182 -0.00187 1.87072 A21 1.89782 0.00112 0.00000 0.00558 0.00563 1.90346 A22 1.99001 -0.00408 0.00000 -0.01814 -0.01816 1.97185 A23 1.86643 -0.00045 0.00000 0.00341 0.00338 1.86981 A24 1.92306 0.00121 0.00000 0.00289 0.00278 1.92584 A25 1.90964 0.00148 0.00000 0.00918 0.00919 1.91882 A26 1.93770 -0.00053 0.00000 -0.00257 -0.00258 1.93512 A27 1.91798 -0.00012 0.00000 0.00623 0.00624 1.92422 A28 1.94980 -0.00094 0.00000 -0.00678 -0.00678 1.94302 A29 1.88660 0.00049 0.00000 0.00200 0.00200 1.88860 A30 1.88967 0.00056 0.00000 -0.00054 -0.00057 1.88911 A31 1.88000 0.00063 0.00000 0.00195 0.00197 1.88197 A32 1.81439 0.00067 0.00000 0.00164 0.00156 1.81595 A33 1.62401 0.00252 0.00000 0.00740 0.00726 1.63127 A34 1.92395 -0.00337 0.00000 0.00320 0.00320 1.92715 A35 1.72952 -0.00061 0.00000 0.02225 0.02225 1.75177 D1 -1.04049 0.00032 0.00000 -0.00238 -0.00238 -1.04286 D2 1.10350 -0.00015 0.00000 -0.01186 -0.01183 1.09167 D3 -3.12684 -0.00049 0.00000 -0.01725 -0.01727 3.13908 D4 1.03839 0.00037 0.00000 -0.00051 -0.00051 1.03788 D5 -3.10081 -0.00010 0.00000 -0.00999 -0.00996 -3.11077 D6 -1.04796 -0.00044 0.00000 -0.01538 -0.01540 -1.06337 D7 3.13611 0.00046 0.00000 0.00264 0.00263 3.13874 D8 -1.00309 -0.00002 0.00000 -0.00684 -0.00682 -1.00991 D9 1.04976 -0.00035 0.00000 -0.01223 -0.01226 1.03750 D10 2.55777 0.00032 0.00000 0.01351 0.01358 2.57134 D11 -1.77515 0.00039 0.00000 0.02034 0.02034 -1.75481 D12 0.62834 0.00048 0.00000 0.00201 0.00202 0.63036 D13 -1.53456 -0.00021 0.00000 0.00347 0.00353 -1.53102 D14 0.41572 -0.00014 0.00000 0.01031 0.01029 0.42601 D15 2.81920 -0.00005 0.00000 -0.00802 -0.00802 2.81118 D16 0.47021 0.00008 0.00000 0.00893 0.00899 0.47920 D17 2.42049 0.00015 0.00000 0.01576 0.01575 2.43624 D18 -1.45921 0.00024 0.00000 -0.00257 -0.00256 -1.46178 D19 -2.94620 0.00094 0.00000 -0.00438 -0.00431 -2.95051 D20 1.22618 -0.00001 0.00000 -0.01314 -0.01316 1.21302 D21 -0.73855 -0.00076 0.00000 -0.01409 -0.01407 -0.75262 D22 -0.06914 -0.00063 0.00000 -0.01130 -0.01126 -0.08040 D23 -2.18664 0.00067 0.00000 0.00532 0.00534 -2.18130 D24 1.81613 0.00011 0.00000 -0.00336 -0.00335 1.81278 D25 -0.88467 0.00083 0.00000 -0.02043 -0.02042 -0.90510 D26 -2.89754 0.00032 0.00000 -0.02629 -0.02626 -2.92380 D27 1.24984 0.00037 0.00000 -0.02987 -0.02981 1.22002 D28 0.84471 -0.00047 0.00000 -0.01676 -0.01679 0.82792 D29 -1.16816 -0.00099 0.00000 -0.02262 -0.02262 -1.19078 D30 2.97922 -0.00094 0.00000 -0.02620 -0.02618 2.95304 D31 3.06050 0.00031 0.00000 -0.00173 -0.00179 3.05871 D32 1.04763 -0.00020 0.00000 -0.00759 -0.00762 1.04001 D33 -1.08818 -0.00015 0.00000 -0.01117 -0.01118 -1.09935 D34 3.05547 0.00015 0.00000 0.02307 0.02315 3.07862 D35 1.41494 0.00094 0.00000 0.01024 0.01021 1.42515 D36 -0.79800 -0.00017 0.00000 -0.00317 -0.00321 -0.80122 D37 -0.35864 0.00031 0.00000 0.00205 0.00203 -0.35661 D38 1.02439 0.00002 0.00000 -0.00081 -0.00082 1.02357 D39 3.11060 0.00021 0.00000 0.00409 0.00408 3.11467 D40 -1.08691 0.00032 0.00000 0.00632 0.00629 -1.08061 D41 3.13096 -0.00075 0.00000 -0.01360 -0.01360 3.11735 D42 -1.06602 -0.00055 0.00000 -0.00870 -0.00871 -1.07473 D43 1.01966 -0.00045 0.00000 -0.00647 -0.00649 1.01317 D44 -1.10493 0.00030 0.00000 -0.00230 -0.00227 -1.10720 D45 0.98128 0.00049 0.00000 0.00260 0.00263 0.98391 D46 3.06696 0.00060 0.00000 0.00483 0.00484 3.07180 D47 0.61412 0.00110 0.00000 0.00995 0.00985 0.62397 D48 -2.17981 0.00089 0.00000 0.12390 0.12390 -2.05592 Item Value Threshold Converged? Maximum Force 0.017760 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.177321 0.001800 NO RMS Displacement 0.046131 0.001200 NO Predicted change in Energy=-2.247771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120750 1.484340 1.242964 2 1 0 -0.283810 2.176830 1.317574 3 1 0 -2.045691 2.058684 1.255821 4 1 0 -1.103424 0.822780 2.105619 5 6 0 -1.032247 0.697476 -0.044384 6 1 0 -1.052406 1.361574 -0.915578 7 6 0 0.192934 -0.220809 -0.241706 8 1 0 -0.583102 -1.030523 -0.920333 9 6 0 1.331683 0.253172 -1.102601 10 1 0 0.905278 0.570479 -2.054916 11 1 0 1.992897 -0.585975 -1.311054 12 6 0 2.124681 1.397069 -0.467442 13 1 0 2.534201 1.097162 0.496186 14 1 0 2.952155 1.686416 -1.113691 15 1 0 1.498180 2.276265 -0.313311 16 8 0 -2.132536 -0.192752 -0.104866 17 8 0 -1.828746 -1.033447 -1.172337 18 1 0 1.159570 -2.497483 1.131530 19 8 0 0.517837 -0.765265 0.981093 20 8 0 1.590225 -1.685904 0.844236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088843 0.000000 3 H 1.088831 1.766917 0.000000 4 H 1.087260 1.768116 1.771294 0.000000 5 C 1.511374 2.145595 2.137870 2.154827 0.000000 6 H 2.163110 2.498470 2.487479 3.069288 1.095632 7 C 2.614870 2.899537 3.528473 2.877422 1.543778 8 H 3.360573 3.922361 4.051914 3.586342 1.988717 9 C 3.609969 3.488198 4.497631 4.067785 2.627811 10 H 3.976927 3.920202 4.678029 4.626942 2.795061 11 H 4.528135 4.441415 5.467473 4.821353 3.521816 12 C 3.669595 3.097602 4.560633 4.167866 3.261073 13 H 3.750500 3.127546 4.740989 3.987214 3.629258 14 H 4.709906 4.077134 5.543612 5.249528 4.242272 15 H 3.147687 2.417677 3.881822 3.838253 2.994654 16 O 2.377602 3.325063 2.632105 2.641329 1.416616 17 O 3.560082 4.346535 3.937549 3.836231 2.214223 18 H 4.589901 4.895627 5.572056 4.134506 4.049024 19 O 2.795400 3.067862 3.823851 2.532772 2.365158 20 O 4.190324 4.319349 5.235574 3.891058 3.653424 6 7 8 9 10 6 H 0.000000 7 C 2.123419 0.000000 8 H 2.437702 1.310878 0.000000 9 C 2.635794 1.504177 2.312465 0.000000 10 H 2.399260 2.102689 2.462877 1.090600 0.000000 11 H 3.636374 2.125257 2.643115 1.088496 1.753177 12 C 3.208733 2.529848 3.664751 1.529958 2.165703 13 H 3.863514 2.786228 4.031271 2.171288 3.072281 14 H 4.022596 3.465713 4.462867 2.163386 2.514145 15 H 2.775766 2.818541 3.954119 2.177981 2.508870 16 O 2.059092 2.329661 1.941028 3.632511 3.689651 17 O 2.530761 2.369313 1.270883 3.412999 3.290351 18 H 4.896509 2.829029 3.065782 3.547826 4.430631 19 O 3.253684 1.377400 2.213108 2.457914 3.339412 20 O 4.400859 2.297433 2.875166 2.759898 3.737044 11 12 13 14 15 11 H 0.000000 12 C 2.159053 0.000000 13 H 2.528256 1.089142 0.000000 14 H 2.474446 1.089070 1.764542 0.000000 15 H 3.071262 1.090525 1.766043 1.761412 0.000000 16 O 4.316098 4.558825 4.878891 5.513898 4.395633 17 O 3.850250 4.694025 5.134080 5.500737 4.770802 18 H 3.211622 4.319223 3.900609 5.075370 4.999089 19 O 2.731645 3.058739 2.787381 4.040391 3.447819 20 O 2.453011 3.392767 2.959339 4.130481 4.128822 16 17 18 19 20 16 O 0.000000 17 O 1.392318 0.000000 18 H 4.204571 4.047374 0.000000 19 O 2.920882 3.196191 1.853384 0.000000 20 O 4.121801 4.022640 0.962633 1.419973 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 -1.106404 1.471196 1.264546 2 1 0 -0.267622 2.161721 1.336645 3 1 0 -2.030259 2.046710 1.293294 4 1 0 -1.080538 0.801177 2.120432 5 6 0 -1.033386 0.696879 -0.031353 6 1 0 -1.062176 1.369523 -0.895720 7 6 0 0.188116 -0.221179 -0.251248 8 1 0 -0.596640 -1.023081 -0.929121 9 6 0 1.317983 0.259598 -1.120041 10 1 0 0.881539 0.586846 -2.064411 11 1 0 1.975552 -0.578409 -1.344031 12 6 0 2.119733 1.396068 -0.482544 13 1 0 2.539445 1.086132 0.473496 14 1 0 2.940439 1.690559 -1.135070 15 1 0 1.496335 2.274605 -0.312862 16 8 0 -2.135648 -0.191136 -0.088341 17 8 0 -1.845004 -1.021747 -1.167303 18 1 0 1.166403 -2.512603 1.088803 19 8 0 0.525712 -0.778074 0.962477 20 8 0 1.595098 -1.698861 0.804714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9349670 1.2359206 1.0891490 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9956021030 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9833337283 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003148 -0.005688 0.001237 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.811168754 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000062460 0.000179576 0.000126370 2 1 0.000026326 -0.000103879 0.000028919 3 1 -0.000006513 0.000051018 -0.000014158 4 1 -0.000050080 -0.000008012 -0.000002393 5 6 0.000548978 0.000713143 0.000224688 6 1 -0.000054044 -0.000070833 0.000008592 7 6 -0.000192176 -0.000303937 -0.000298876 8 1 0.000153638 0.000134166 -0.000055644 9 6 0.000172888 0.000161735 0.000076177 10 1 -0.000047702 -0.000082405 -0.000029786 11 1 0.000065745 0.000027917 0.000106815 12 6 0.000051031 0.000126222 -0.000084471 13 1 -0.000034197 0.000012893 0.000023529 14 1 0.000037539 0.000034191 0.000004127 15 1 0.000115568 0.000006166 -0.000092959 16 8 -0.000402725 -0.000043514 0.000530811 17 8 -0.000711558 -0.000793387 -0.000932371 18 1 -0.000142531 -0.000569444 -0.000217562 19 8 -0.001067874 0.001509522 0.000413368 20 8 0.001600148 -0.000981139 0.000184825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600148 RMS 0.000434591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110984 RMS 0.000287416 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 --- -0.09369 -0.00014 0.00186 0.00213 0.00245 Eigenvalues --- 0.00384 0.00828 0.01242 0.02576 0.02777 Eigenvalues --- 0.03257 0.03527 0.03764 0.04351 0.04429 Eigenvalues --- 0.04487 0.04573 0.04845 0.06155 0.07042 Eigenvalues --- 0.07197 0.09578 0.11186 0.11341 0.11891 Eigenvalues --- 0.12336 0.12554 0.13754 0.14588 0.15354 Eigenvalues --- 0.15820 0.16406 0.17423 0.19382 0.20512 Eigenvalues --- 0.22851 0.25161 0.26274 0.26821 0.27901 Eigenvalues --- 0.28853 0.30200 0.31557 0.32690 0.32703 Eigenvalues --- 0.32855 0.33051 0.33265 0.33536 0.33589 Eigenvalues --- 0.33755 0.34105 0.43287 0.48517 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74105 -0.59294 -0.15200 0.10622 -0.07348 D25 D27 A33 D26 D34 1 -0.07237 -0.06692 -0.06559 -0.06301 0.06160 RFO step: Lambda0=2.853316442D-07 Lambda=-8.02798536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10034191 RMS(Int)= 0.06599571 Iteration 2 RMS(Cart)= 0.03243815 RMS(Int)= 0.04620593 Iteration 3 RMS(Cart)= 0.03222279 RMS(Int)= 0.02659380 Iteration 4 RMS(Cart)= 0.03256211 RMS(Int)= 0.00748590 Iteration 5 RMS(Cart)= 0.01171173 RMS(Int)= 0.00042637 Iteration 6 RMS(Cart)= 0.00041155 RMS(Int)= 0.00007521 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00005 0.00000 -0.00096 -0.00096 2.05666 R2 2.05759 0.00003 0.00000 -0.00054 -0.00054 2.05705 R3 2.05462 0.00000 0.00000 -0.00021 -0.00021 2.05442 R4 2.85608 0.00018 0.00000 0.00064 0.00064 2.85673 R5 2.07044 -0.00005 0.00000 -0.00078 -0.00078 2.06966 R6 2.91732 0.00024 0.00000 -0.00082 -0.00082 2.91649 R7 2.67702 0.00074 0.00000 0.00902 0.00900 2.68602 R8 2.47720 0.00053 0.00000 0.02818 0.02809 2.50529 R9 2.84248 0.00036 0.00000 -0.00032 -0.00032 2.84216 R10 2.60291 0.00045 0.00000 0.01227 0.01227 2.61518 R11 2.40162 0.00065 0.00000 -0.02263 -0.02267 2.37895 R12 2.06094 0.00002 0.00000 0.00045 0.00045 2.06139 R13 2.05696 0.00000 0.00000 -0.00154 -0.00154 2.05542 R14 2.89120 0.00016 0.00000 0.00184 0.00184 2.89304 R15 2.05818 0.00000 0.00000 0.00058 0.00058 2.05876 R16 2.05804 0.00003 0.00000 -0.00022 -0.00022 2.05783 R17 2.06079 -0.00007 0.00000 -0.00109 -0.00109 2.05970 R18 2.63110 0.00080 0.00000 0.00937 0.00951 2.64061 R19 1.81911 0.00048 0.00000 0.00643 0.00643 1.82554 R20 2.68336 0.00211 0.00000 0.00868 0.00868 2.69204 A1 1.89301 0.00002 0.00000 0.00259 0.00259 1.89560 A2 1.89691 0.00000 0.00000 -0.00238 -0.00240 1.89451 A3 1.92247 -0.00002 0.00000 -0.00155 -0.00156 1.92090 A4 1.90194 0.00000 0.00000 0.00309 0.00310 1.90504 A5 1.91179 0.00002 0.00000 0.00346 0.00346 1.91526 A6 1.93703 -0.00001 0.00000 -0.00503 -0.00504 1.93199 A7 1.93975 -0.00001 0.00000 0.00388 0.00387 1.94362 A8 2.05446 0.00008 0.00000 -0.00143 -0.00147 2.05299 A9 1.89447 0.00001 0.00000 -0.00007 0.00008 1.89455 A10 1.84784 -0.00002 0.00000 0.00142 0.00146 1.84930 A11 1.90992 -0.00001 0.00000 -0.00072 -0.00082 1.90911 A12 1.81023 -0.00007 0.00000 -0.00358 -0.00365 1.80658 A13 1.53455 0.00001 0.00000 -0.01074 -0.01084 1.52372 A14 2.07892 0.00007 0.00000 0.00089 0.00084 2.07976 A15 1.88478 -0.00004 0.00000 -0.00545 -0.00534 1.87944 A16 1.92466 0.00001 0.00000 0.00822 0.00838 1.93304 A17 1.93378 0.00003 0.00000 0.00411 0.00393 1.93771 A18 2.04213 -0.00005 0.00000 0.00108 0.00101 2.04315 A19 2.32446 0.00032 0.00000 0.01198 0.01166 2.33612 A20 1.87072 -0.00014 0.00000 0.00411 0.00411 1.87484 A21 1.90346 -0.00018 0.00000 -0.00694 -0.00694 1.89651 A22 1.97185 0.00049 0.00000 0.00078 0.00077 1.97262 A23 1.86981 0.00009 0.00000 0.00749 0.00750 1.87731 A24 1.92584 -0.00013 0.00000 -0.00229 -0.00229 1.92355 A25 1.91882 -0.00014 0.00000 -0.00266 -0.00267 1.91615 A26 1.93512 -0.00001 0.00000 0.00025 0.00025 1.93537 A27 1.92422 0.00003 0.00000 -0.00032 -0.00032 1.92389 A28 1.94302 0.00007 0.00000 0.00220 0.00220 1.94522 A29 1.88860 -0.00001 0.00000 -0.00024 -0.00024 1.88837 A30 1.88911 -0.00001 0.00000 0.00021 0.00021 1.88931 A31 1.88197 -0.00008 0.00000 -0.00222 -0.00222 1.87975 A32 1.81595 0.00022 0.00000 0.00084 0.00060 1.81656 A33 1.63127 -0.00044 0.00000 -0.00235 -0.00247 1.62880 A34 1.92715 0.00028 0.00000 0.02108 0.02108 1.94823 A35 1.75177 0.00037 0.00000 0.02818 0.02818 1.77994 D1 -1.04286 -0.00007 0.00000 -0.07635 -0.07636 -1.11923 D2 1.09167 -0.00004 0.00000 -0.07217 -0.07216 1.01951 D3 3.13908 -0.00006 0.00000 -0.07781 -0.07779 3.06129 D4 1.03788 -0.00005 0.00000 -0.07198 -0.07200 0.96588 D5 -3.11077 -0.00001 0.00000 -0.06780 -0.06779 3.10462 D6 -1.06337 -0.00004 0.00000 -0.07344 -0.07342 -1.13679 D7 3.13874 -0.00005 0.00000 -0.06907 -0.06909 3.06965 D8 -1.00991 -0.00001 0.00000 -0.06489 -0.06489 -1.07480 D9 1.03750 -0.00004 0.00000 -0.07053 -0.07052 0.96698 D10 2.57134 -0.00004 0.00000 0.01915 0.01902 2.59036 D11 -1.75481 0.00000 0.00000 0.02255 0.02255 -1.73226 D12 0.63036 -0.00006 0.00000 0.01888 0.01887 0.64923 D13 -1.53102 0.00000 0.00000 0.02450 0.02437 -1.50665 D14 0.42601 0.00003 0.00000 0.02791 0.02790 0.45391 D15 2.81118 -0.00003 0.00000 0.02423 0.02422 2.83540 D16 0.47920 -0.00005 0.00000 0.02274 0.02248 0.50168 D17 2.43624 -0.00002 0.00000 0.02615 0.02601 2.46224 D18 -1.46178 -0.00008 0.00000 0.02247 0.02233 -1.43945 D19 -2.95051 -0.00011 0.00000 -0.00772 -0.00781 -2.95832 D20 1.21302 -0.00010 0.00000 -0.01198 -0.01210 1.20092 D21 -0.75262 -0.00004 0.00000 -0.01157 -0.01166 -0.76427 D22 -0.08040 0.00000 0.00000 -0.04217 -0.04235 -0.12275 D23 -2.18130 -0.00008 0.00000 -0.04019 -0.04025 -2.22155 D24 1.81278 -0.00004 0.00000 -0.05183 -0.05198 1.76080 D25 -0.90510 -0.00015 0.00000 -0.12744 -0.12741 -1.03250 D26 -2.92380 -0.00009 0.00000 -0.13488 -0.13484 -3.05863 D27 1.22002 -0.00011 0.00000 -0.12698 -0.12695 1.09307 D28 0.82792 -0.00010 0.00000 -0.13516 -0.13519 0.69274 D29 -1.19078 -0.00004 0.00000 -0.14261 -0.14262 -1.33340 D30 2.95304 -0.00006 0.00000 -0.13471 -0.13473 2.81831 D31 3.05871 -0.00009 0.00000 -0.12075 -0.12077 2.93794 D32 1.04001 -0.00003 0.00000 -0.12819 -0.12820 0.91181 D33 -1.09935 -0.00006 0.00000 -0.12030 -0.12032 -1.21967 D34 3.07862 0.00000 0.00000 -0.07745 -0.07749 3.00113 D35 1.42515 -0.00001 0.00000 -0.06458 -0.06449 1.36066 D36 -0.80122 0.00000 0.00000 -0.08104 -0.08109 -0.88231 D37 -0.35661 0.00004 0.00000 0.03782 0.03780 -0.31880 D38 1.02357 -0.00004 0.00000 -0.05024 -0.05024 0.97333 D39 3.11467 -0.00003 0.00000 -0.05059 -0.05059 3.06409 D40 -1.08061 -0.00007 0.00000 -0.05216 -0.05216 -1.13277 D41 3.11735 0.00001 0.00000 -0.04608 -0.04608 3.07128 D42 -1.07473 0.00002 0.00000 -0.04642 -0.04642 -1.12115 D43 1.01317 -0.00002 0.00000 -0.04800 -0.04800 0.96517 D44 -1.10720 -0.00005 0.00000 -0.03991 -0.03991 -1.14711 D45 0.98391 -0.00004 0.00000 -0.04025 -0.04025 0.94365 D46 3.07180 -0.00007 0.00000 -0.04182 -0.04183 3.02998 D47 0.62397 -0.00010 0.00000 -0.00964 -0.00961 0.61437 D48 -2.05592 0.00062 0.00000 0.86543 0.86543 -1.19049 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 1.181948 0.001800 NO RMS Displacement 0.158882 0.001200 NO Predicted change in Energy=-8.009285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081460 1.513050 1.250843 2 1 0 -0.202078 2.148255 1.338456 3 1 0 -1.966066 2.146682 1.220686 4 1 0 -1.132615 0.870609 2.126372 5 6 0 -1.001220 0.687919 -0.013277 6 1 0 -1.022454 1.322324 -0.905791 7 6 0 0.217429 -0.243605 -0.183755 8 1 0 -0.578407 -1.056862 -0.864087 9 6 0 1.371745 0.208189 -1.035505 10 1 0 0.984668 0.393687 -2.038347 11 1 0 2.090993 -0.604641 -1.106482 12 6 0 2.060264 1.463642 -0.493717 13 1 0 2.388737 1.313609 0.534139 14 1 0 2.933505 1.704708 -1.098003 15 1 0 1.393284 2.325387 -0.516563 16 8 0 -2.107543 -0.204011 -0.042060 17 8 0 -1.815635 -1.073846 -1.095986 18 1 0 1.046012 -2.489038 0.506070 19 8 0 0.520648 -0.770899 1.059297 20 8 0 1.517122 -1.785068 0.970514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088335 0.000000 3 H 1.088543 1.767915 0.000000 4 H 1.087151 1.766094 1.772927 0.000000 5 C 1.511714 2.144386 2.140463 2.151450 0.000000 6 H 2.165855 2.528206 2.468173 3.067604 1.095218 7 C 2.613622 2.866026 3.528963 2.898409 1.543342 8 H 3.366072 3.907121 4.066272 3.600713 1.986683 9 C 3.598369 3.446224 4.470920 4.087551 2.627936 10 H 4.042354 3.986186 4.732982 4.696299 2.851531 11 H 4.483977 4.337549 5.426344 4.797849 3.525278 12 C 3.593934 2.990610 4.429114 4.172652 3.194566 13 H 3.549044 2.838289 4.486610 3.889906 3.490410 14 H 4.655508 3.995616 5.438515 5.256010 4.206251 15 H 3.147694 2.453091 3.786186 3.934673 2.944189 16 O 2.381752 3.327127 2.672134 2.609097 1.421379 17 O 3.569125 4.348794 3.970063 3.825050 2.222464 18 H 4.593205 4.873918 5.574333 4.319609 3.814962 19 O 2.796402 3.020219 3.836935 2.562513 2.365300 20 O 4.208182 4.308371 5.258692 3.925523 3.664090 6 7 8 9 10 6 H 0.000000 7 C 2.123860 0.000000 8 H 2.420629 1.325742 0.000000 9 C 2.643919 1.504008 2.330844 0.000000 10 H 2.484671 2.105780 2.434376 1.090840 0.000000 11 H 3.667018 2.119437 2.718263 1.087680 1.757551 12 C 3.113346 2.531168 3.667792 1.530932 2.165085 13 H 3.702661 2.766743 4.046988 2.172558 3.071702 14 H 3.979042 3.465378 4.473758 2.163924 2.530018 15 H 2.644509 2.844840 3.930388 2.179974 2.492841 16 O 2.062316 2.329622 1.934254 3.641742 3.728830 17 O 2.531194 2.377985 1.258888 3.436082 3.298998 18 H 4.560525 2.490859 2.562654 3.123714 3.845507 19 O 3.259497 1.383893 2.233629 2.463975 3.341703 20 O 4.430108 2.323284 2.878764 2.831664 3.752829 11 12 13 14 15 11 H 0.000000 12 C 2.157364 0.000000 13 H 2.541647 1.089447 0.000000 14 H 2.458250 1.088955 1.764545 0.000000 15 H 3.069179 1.089948 1.765955 1.759429 0.000000 16 O 4.349851 4.511726 4.780346 5.492757 4.344974 17 O 3.934718 4.671634 5.102352 5.502244 4.710380 18 H 2.691331 4.201424 4.032843 4.870645 4.934071 19 O 2.680341 3.126571 2.847933 4.074856 3.582153 20 O 2.456959 3.604594 3.248374 4.296911 4.372936 16 17 18 19 20 16 O 0.000000 17 O 1.397349 0.000000 18 H 3.932774 3.571887 0.000000 19 O 2.905467 3.192998 1.879912 0.000000 20 O 4.082064 3.985414 0.966036 1.424564 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 -1.057634 1.494227 1.263688 2 1 0 -0.166180 2.107837 1.378867 3 1 0 -1.929582 2.145845 1.258481 4 1 0 -1.123396 0.817224 2.111768 5 6 0 -0.990648 0.720714 -0.033412 6 1 0 -0.997379 1.391817 -0.898905 7 6 0 0.209907 -0.226749 -0.240507 8 1 0 -0.600133 -0.995332 -0.955146 9 6 0 1.374824 0.237121 -1.071069 10 1 0 0.993781 0.471552 -2.065945 11 1 0 2.078170 -0.586067 -1.174582 12 6 0 2.086553 1.455281 -0.476694 13 1 0 2.409641 1.256394 0.544556 14 1 0 2.965748 1.703929 -1.069159 15 1 0 1.436642 2.330187 -0.464819 16 8 0 -2.114165 -0.147322 -0.100790 17 8 0 -1.836915 -0.978358 -1.189411 18 1 0 0.992733 -2.514679 0.356935 19 8 0 0.499854 -0.810911 0.980085 20 8 0 1.476468 -1.839943 0.850856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581354 1.2714995 1.0886241 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4735288839 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4609421493 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.007273 0.006512 0.010773 Ang= -1.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.809393484 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000254149 -0.000462104 -0.000134612 2 1 0.000044558 0.000384672 -0.000102937 3 1 -0.000089158 -0.000118482 0.000065041 4 1 -0.000008984 -0.000085567 0.000094775 5 6 -0.001328630 -0.002359259 -0.000510924 6 1 -0.000009225 0.000105793 -0.000120297 7 6 0.002795979 0.001515278 0.005335583 8 1 -0.001486244 -0.001019364 0.000189708 9 6 -0.000258427 0.000063335 -0.000151784 10 1 0.000353052 -0.000040053 -0.000146753 11 1 0.000603728 0.000009130 -0.000858994 12 6 0.000194543 -0.000283248 0.000311883 13 1 0.000132817 -0.000185627 -0.000058092 14 1 0.000076842 -0.000084057 -0.000066577 15 1 -0.000367584 0.000016188 0.000021111 16 8 0.000672484 -0.000095442 -0.001996212 17 8 0.001440028 0.002064250 0.002193848 18 1 -0.000819702 -0.001344447 0.002473638 19 8 -0.001407388 -0.001884303 -0.002991888 20 8 -0.000792838 0.003803309 -0.003546517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335583 RMS 0.001402963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217096 RMS 0.000875681 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.09357 0.00152 0.00198 0.00237 0.00368 Eigenvalues --- 0.00561 0.00919 0.01242 0.02576 0.02777 Eigenvalues --- 0.03257 0.03527 0.03765 0.04351 0.04429 Eigenvalues --- 0.04487 0.04573 0.04846 0.06155 0.07043 Eigenvalues --- 0.07197 0.09582 0.11185 0.11340 0.11892 Eigenvalues --- 0.12335 0.12554 0.13757 0.14587 0.15353 Eigenvalues --- 0.15820 0.16407 0.17438 0.19393 0.20523 Eigenvalues --- 0.22851 0.25158 0.26322 0.26838 0.27905 Eigenvalues --- 0.28855 0.30206 0.31564 0.32690 0.32704 Eigenvalues --- 0.32855 0.33051 0.33265 0.33536 0.33589 Eigenvalues --- 0.33755 0.34105 0.43474 0.48517 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74212 0.59313 0.15315 -0.10517 0.07393 D25 A33 D27 D34 D26 1 0.07028 0.06489 0.06474 -0.06128 0.06083 RFO step: Lambda0=2.057074980D-05 Lambda=-3.00073914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03391949 RMS(Int)= 0.03315217 Iteration 2 RMS(Cart)= 0.03239659 RMS(Int)= 0.01373083 Iteration 3 RMS(Cart)= 0.02189848 RMS(Int)= 0.00154359 Iteration 4 RMS(Cart)= 0.00148969 RMS(Int)= 0.00002086 Iteration 5 RMS(Cart)= 0.00000384 RMS(Int)= 0.00002072 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 0.00025 0.00000 0.00069 0.00069 2.05735 R2 2.05705 0.00000 0.00000 0.00029 0.00029 2.05734 R3 2.05442 0.00013 0.00000 0.00046 0.00046 2.05488 R4 2.85673 -0.00023 0.00000 -0.00029 -0.00029 2.85643 R5 2.06966 0.00016 0.00000 0.00067 0.00067 2.07034 R6 2.91649 -0.00048 0.00000 0.00001 0.00002 2.91651 R7 2.68602 -0.00138 0.00000 -0.00572 -0.00573 2.68029 R8 2.50529 0.00003 0.00000 -0.01800 -0.01802 2.48727 R9 2.84216 0.00095 0.00000 0.00259 0.00259 2.84475 R10 2.61518 -0.00453 0.00000 -0.01270 -0.01270 2.60248 R11 2.37895 -0.00145 0.00000 0.01752 0.01751 2.39646 R12 2.06139 0.00000 0.00000 -0.00014 -0.00014 2.06125 R13 2.05542 0.00045 0.00000 0.00125 0.00125 2.05667 R14 2.89304 -0.00035 0.00000 -0.00087 -0.00087 2.89218 R15 2.05876 0.00001 0.00000 0.00002 0.00002 2.05878 R16 2.05783 0.00008 0.00000 0.00028 0.00028 2.05811 R17 2.05970 0.00024 0.00000 0.00075 0.00075 2.06045 R18 2.64061 -0.00230 0.00000 -0.00870 -0.00867 2.63194 R19 1.82554 0.00019 0.00000 -0.00298 -0.00298 1.82256 R20 2.69204 -0.00281 0.00000 -0.00298 -0.00298 2.68906 A1 1.89560 -0.00006 0.00000 -0.00125 -0.00125 1.89435 A2 1.89451 0.00007 0.00000 0.00150 0.00150 1.89601 A3 1.92090 0.00008 0.00000 0.00122 0.00122 1.92212 A4 1.90504 -0.00003 0.00000 -0.00206 -0.00206 1.90298 A5 1.91526 -0.00006 0.00000 -0.00074 -0.00074 1.91452 A6 1.93199 -0.00001 0.00000 0.00126 0.00126 1.93325 A7 1.94362 0.00018 0.00000 -0.00138 -0.00137 1.94225 A8 2.05299 -0.00035 0.00000 -0.00016 -0.00018 2.05282 A9 1.89455 -0.00010 0.00000 0.00021 0.00025 1.89481 A10 1.84930 0.00001 0.00000 -0.00068 -0.00067 1.84863 A11 1.90911 -0.00020 0.00000 -0.00057 -0.00061 1.90850 A12 1.80658 0.00047 0.00000 0.00279 0.00279 1.80937 A13 1.52372 -0.00057 0.00000 0.00539 0.00538 1.52909 A14 2.07976 0.00026 0.00000 -0.00165 -0.00167 2.07809 A15 1.87944 0.00023 0.00000 0.00426 0.00429 1.88373 A16 1.93304 0.00024 0.00000 -0.00439 -0.00435 1.92869 A17 1.93771 -0.00014 0.00000 -0.00226 -0.00232 1.93539 A18 2.04315 -0.00014 0.00000 -0.00038 -0.00039 2.04276 A19 2.33612 -0.00044 0.00000 -0.00724 -0.00730 2.32883 A20 1.87484 0.00024 0.00000 -0.00052 -0.00051 1.87432 A21 1.89651 0.00089 0.00000 0.00559 0.00559 1.90210 A22 1.97262 -0.00083 0.00000 -0.00158 -0.00158 1.97104 A23 1.87731 -0.00039 0.00000 -0.00574 -0.00574 1.87157 A24 1.92355 0.00035 0.00000 0.00191 0.00191 1.92546 A25 1.91615 -0.00023 0.00000 0.00012 0.00012 1.91627 A26 1.93537 -0.00012 0.00000 -0.00088 -0.00088 1.93449 A27 1.92389 -0.00005 0.00000 0.00042 0.00042 1.92432 A28 1.94522 -0.00028 0.00000 -0.00119 -0.00119 1.94403 A29 1.88837 0.00004 0.00000 -0.00055 -0.00055 1.88782 A30 1.88931 0.00022 0.00000 0.00082 0.00082 1.89013 A31 1.87975 0.00022 0.00000 0.00146 0.00146 1.88121 A32 1.81656 -0.00026 0.00000 -0.00036 -0.00043 1.81613 A33 1.62880 0.00087 0.00000 0.00184 0.00180 1.63060 A34 1.94823 -0.00236 0.00000 -0.01630 -0.01630 1.93193 A35 1.77994 0.00035 0.00000 -0.01601 -0.01601 1.76394 D1 -1.11923 0.00013 0.00000 0.01834 0.01834 -1.10089 D2 1.01951 0.00003 0.00000 0.01608 0.01607 1.03559 D3 3.06129 0.00033 0.00000 0.01977 0.01978 3.08107 D4 0.96588 0.00008 0.00000 0.01710 0.01710 0.98298 D5 3.10462 -0.00003 0.00000 0.01484 0.01483 3.11945 D6 -1.13679 0.00028 0.00000 0.01853 0.01853 -1.11825 D7 3.06965 -0.00001 0.00000 0.01487 0.01486 3.08451 D8 -1.07480 -0.00011 0.00000 0.01260 0.01260 -1.06220 D9 0.96698 0.00019 0.00000 0.01630 0.01630 0.98328 D10 2.59036 -0.00014 0.00000 -0.00765 -0.00769 2.58267 D11 -1.73226 -0.00015 0.00000 -0.00989 -0.00989 -1.74215 D12 0.64923 0.00017 0.00000 -0.00732 -0.00733 0.64190 D13 -1.50665 -0.00014 0.00000 -0.01018 -0.01022 -1.51687 D14 0.45391 -0.00015 0.00000 -0.01242 -0.01242 0.44149 D15 2.83540 0.00017 0.00000 -0.00986 -0.00987 2.82553 D16 0.50168 -0.00015 0.00000 -0.00990 -0.00997 0.49171 D17 2.46224 -0.00016 0.00000 -0.01213 -0.01217 2.45007 D18 -1.43945 0.00016 0.00000 -0.00957 -0.00962 -1.44907 D19 -2.95832 0.00027 0.00000 0.00329 0.00326 -2.95507 D20 1.20092 0.00023 0.00000 0.00519 0.00515 1.20608 D21 -0.76427 0.00007 0.00000 0.00485 0.00482 -0.75945 D22 -0.12275 0.00020 0.00000 0.01929 0.01923 -0.10352 D23 -2.22155 0.00011 0.00000 0.01959 0.01957 -2.20199 D24 1.76080 0.00022 0.00000 0.02579 0.02575 1.78654 D25 -1.03250 0.00054 0.00000 0.03374 0.03375 -0.99876 D26 -3.05863 0.00042 0.00000 0.03788 0.03789 -3.02075 D27 1.09307 0.00062 0.00000 0.03479 0.03479 1.12787 D28 0.69274 0.00011 0.00000 0.03690 0.03690 0.72964 D29 -1.33340 -0.00002 0.00000 0.04104 0.04104 -1.29235 D30 2.81831 0.00019 0.00000 0.03795 0.03795 2.85626 D31 2.93794 0.00001 0.00000 0.02911 0.02910 2.96704 D32 0.91181 -0.00011 0.00000 0.03325 0.03325 0.94505 D33 -1.21967 0.00009 0.00000 0.03016 0.03015 -1.18952 D34 3.00113 -0.00069 0.00000 0.01771 0.01770 3.01883 D35 1.36066 -0.00009 0.00000 0.01069 0.01071 1.37137 D36 -0.88231 -0.00017 0.00000 0.01951 0.01950 -0.86281 D37 -0.31880 -0.00019 0.00000 -0.01726 -0.01727 -0.33607 D38 0.97333 0.00022 0.00000 0.01036 0.01036 0.98369 D39 3.06409 0.00015 0.00000 0.00938 0.00938 3.07347 D40 -1.13277 0.00022 0.00000 0.01072 0.01072 -1.12205 D41 3.07128 0.00021 0.00000 0.00999 0.00999 3.08126 D42 -1.12115 0.00015 0.00000 0.00901 0.00901 -1.11214 D43 0.96517 0.00022 0.00000 0.01035 0.01035 0.97552 D44 -1.14711 -0.00019 0.00000 0.00418 0.00418 -1.14292 D45 0.94365 -0.00026 0.00000 0.00321 0.00321 0.94686 D46 3.02998 -0.00019 0.00000 0.00455 0.00455 3.03452 D47 0.61437 0.00008 0.00000 0.00431 0.00433 0.61869 D48 -1.19049 -0.00522 0.00000 -0.52992 -0.52992 -1.72041 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.704066 0.001800 NO RMS Displacement 0.081903 0.001200 NO Predicted change in Energy=-1.940257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087265 1.492689 1.253620 2 1 0 -0.217815 2.141541 1.344820 3 1 0 -1.982134 2.112637 1.242115 4 1 0 -1.122444 0.835236 2.119037 5 6 0 -1.006350 0.691206 -0.025398 6 1 0 -1.028638 1.343368 -0.905438 7 6 0 0.215005 -0.233187 -0.214397 8 1 0 -0.570439 -1.039984 -0.895977 9 6 0 1.360988 0.235053 -1.070920 10 1 0 0.958046 0.462502 -2.058682 11 1 0 2.069421 -0.582225 -1.192051 12 6 0 2.075634 1.459149 -0.493666 13 1 0 2.428658 1.260654 0.517717 14 1 0 2.936147 1.718312 -1.108889 15 1 0 1.415677 2.326496 -0.461805 16 8 0 -2.110206 -0.198220 -0.071542 17 8 0 -1.815810 -1.047851 -1.135142 18 1 0 1.021115 -2.570392 0.878646 19 8 0 0.530405 -0.775011 1.011797 20 8 0 1.546935 -1.761881 0.878958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088701 0.000000 3 H 1.088695 1.767542 0.000000 4 H 1.087395 1.767540 1.771951 0.000000 5 C 1.511559 2.145403 2.139909 2.152399 0.000000 6 H 2.165010 2.521542 2.472431 3.068298 1.095575 7 C 2.613356 2.873643 3.528702 2.893995 1.543351 8 H 3.361891 3.907380 4.062430 3.593253 1.986189 9 C 3.602649 3.458774 4.477937 4.086989 2.627829 10 H 4.026901 3.973115 4.718354 4.681955 2.836442 11 H 4.500138 4.368760 5.440822 4.812536 3.527474 12 C 3.613595 3.017549 4.461554 4.176505 3.210552 13 H 3.599598 2.909275 4.550353 3.918613 3.523993 14 H 4.671210 4.018369 5.465547 5.260370 4.215707 15 H 3.146846 2.442621 3.807124 3.914928 2.954799 16 O 2.379419 3.325914 2.661232 2.615787 1.418346 17 O 3.562486 4.344654 3.958244 3.823147 2.216095 18 H 4.592875 4.894342 5.575157 4.210905 3.945368 19 O 2.796033 3.029359 3.834633 2.559450 2.363722 20 O 4.203762 4.309069 5.253390 3.925353 3.654417 6 7 8 9 10 6 H 0.000000 7 C 2.123609 0.000000 8 H 2.427016 1.316205 0.000000 9 C 2.639329 1.505377 2.320935 0.000000 10 H 2.460246 2.106533 2.438363 1.090765 0.000000 11 H 3.658965 2.125204 2.695564 1.088344 1.754325 12 C 3.133603 2.530599 3.661861 1.530474 2.166006 13 H 3.739667 2.769081 4.035598 2.171530 3.072064 14 H 3.987668 3.465989 4.466506 2.163937 2.528251 15 H 2.671708 2.838098 3.932728 2.179023 2.496781 16 O 2.059531 2.329858 1.938851 3.638087 3.714761 17 O 2.527911 2.373955 1.268153 3.426663 3.290649 18 H 4.764658 2.703162 2.832751 3.433198 4.222596 19 O 3.254833 1.377171 2.218483 2.459229 3.337986 20 O 4.411374 2.303556 2.855661 2.797204 3.731541 11 12 13 14 15 11 H 0.000000 12 C 2.157542 0.000000 13 H 2.539402 1.089460 0.000000 14 H 2.459797 1.089104 1.764325 0.000000 15 H 3.069413 1.090344 1.766809 1.760805 0.000000 16 O 4.344224 4.521761 4.803835 5.496805 4.354118 17 O 3.913447 4.673316 5.106530 5.498495 4.720393 18 H 3.056066 4.385482 4.097361 5.100062 5.092347 19 O 2.694936 3.105741 2.826909 4.062212 3.546062 20 O 2.440012 3.540997 3.169172 4.241839 4.304614 16 17 18 19 20 16 O 0.000000 17 O 1.392762 0.000000 18 H 4.041686 3.797581 0.000000 19 O 2.911896 3.191945 1.865990 0.000000 20 O 4.089397 3.984281 0.964457 1.422987 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 -1.073529 1.471936 1.279235 2 1 0 -0.194485 2.103898 1.394018 3 1 0 -1.958793 2.105578 1.287164 4 1 0 -1.120780 0.786103 2.121748 5 6 0 -1.001863 0.713183 -0.026126 6 1 0 -1.012118 1.395108 -0.883540 7 6 0 0.205668 -0.222898 -0.244189 8 1 0 -0.590406 -0.993944 -0.954224 9 6 0 1.360680 0.256504 -1.082212 10 1 0 0.963581 0.523508 -2.062410 11 1 0 2.056827 -0.566968 -1.229745 12 6 0 2.092585 1.449187 -0.462395 13 1 0 2.440158 1.211080 0.542305 14 1 0 2.958400 1.715846 -1.066881 15 1 0 1.445882 2.324979 -0.402289 16 8 0 -2.119067 -0.157117 -0.104482 17 8 0 -1.835187 -0.974573 -1.195796 18 1 0 0.973409 -2.607956 0.770283 19 8 0 0.509872 -0.810810 0.963461 20 8 0 1.511517 -1.808087 0.799028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8793892 1.2639270 1.0892289 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.8122094782 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.7998051208 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002794 -0.001296 -0.003034 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.811109244 A.U. after 18 cycles NFock= 18 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000013017 -0.000032689 0.000053525 2 1 -0.000044320 0.000074583 -0.000057472 3 1 -0.000060071 -0.000065759 0.000051503 4 1 0.000111582 0.000009502 0.000014324 5 6 0.000018098 0.000071035 -0.000234603 6 1 0.000084895 0.000040074 0.000043930 7 6 0.000118771 0.000794208 -0.001333562 8 1 0.000240486 -0.000143625 0.000306890 9 6 -0.000104493 -0.000138645 0.000037476 10 1 0.000005186 0.000246110 0.000014435 11 1 -0.000320367 -0.000105368 -0.000054788 12 6 0.000058989 -0.000044152 0.000038796 13 1 0.000069116 0.000010392 -0.000003478 14 1 -0.000021994 0.000018941 -0.000021694 15 1 -0.000026162 0.000017651 0.000078090 16 8 -0.000201804 0.000137468 0.000113571 17 8 0.000081556 -0.000121549 -0.000213624 18 1 -0.000084611 0.000208023 0.000551274 19 8 0.000409867 -0.001568058 0.001049442 20 8 -0.000321707 0.000591858 -0.000434037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568058 RMS 0.000360529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344128 RMS 0.000204496 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09359 0.00189 0.00212 0.00245 0.00372 Eigenvalues --- 0.00633 0.00959 0.01242 0.02580 0.02778 Eigenvalues --- 0.03257 0.03527 0.03765 0.04352 0.04429 Eigenvalues --- 0.04487 0.04573 0.04846 0.06155 0.07044 Eigenvalues --- 0.07197 0.09589 0.11185 0.11342 0.11892 Eigenvalues --- 0.12336 0.12555 0.13758 0.14588 0.15354 Eigenvalues --- 0.15820 0.16408 0.17441 0.19397 0.20524 Eigenvalues --- 0.22852 0.25161 0.26355 0.26846 0.27907 Eigenvalues --- 0.28887 0.30211 0.31634 0.32692 0.32704 Eigenvalues --- 0.32857 0.33051 0.33265 0.33536 0.33589 Eigenvalues --- 0.33755 0.34105 0.43504 0.48518 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74167 0.59322 0.15308 -0.10584 0.07381 D25 A33 D27 D34 D26 1 0.07079 0.06539 0.06525 -0.06163 0.06130 RFO step: Lambda0=2.372982128D-07 Lambda=-2.38208191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04446067 RMS(Int)= 0.00157038 Iteration 2 RMS(Cart)= 0.00167398 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00000 0.00000 0.00013 0.00013 2.05747 R2 2.05734 0.00001 0.00000 0.00019 0.00019 2.05752 R3 2.05488 0.00000 0.00000 -0.00017 -0.00017 2.05471 R4 2.85643 0.00004 0.00000 0.00024 0.00024 2.85668 R5 2.07034 -0.00001 0.00000 -0.00019 -0.00019 2.07014 R6 2.91651 0.00005 0.00000 -0.00014 -0.00014 2.91637 R7 2.68029 0.00010 0.00000 0.00050 0.00050 2.68079 R8 2.48727 -0.00018 0.00000 -0.00348 -0.00348 2.48379 R9 2.84475 -0.00031 0.00000 -0.00237 -0.00237 2.84238 R10 2.60248 0.00134 0.00000 0.00560 0.00560 2.60807 R11 2.39646 0.00002 0.00000 0.00038 0.00038 2.39684 R12 2.06125 0.00004 0.00000 0.00001 0.00001 2.06126 R13 2.05667 -0.00012 0.00000 -0.00008 -0.00008 2.05659 R14 2.89218 0.00008 0.00000 -0.00010 -0.00010 2.89208 R15 2.05878 0.00002 0.00000 -0.00031 -0.00031 2.05847 R16 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R17 2.06045 0.00003 0.00000 0.00014 0.00014 2.06059 R18 2.63194 0.00021 0.00000 0.00246 0.00246 2.63440 R19 1.82256 -0.00013 0.00000 -0.00134 -0.00134 1.82122 R20 2.68906 -0.00086 0.00000 -0.00335 -0.00335 2.68571 A1 1.89435 0.00000 0.00000 -0.00048 -0.00048 1.89387 A2 1.89601 0.00000 0.00000 0.00039 0.00039 1.89640 A3 1.92212 -0.00002 0.00000 -0.00029 -0.00029 1.92184 A4 1.90298 -0.00001 0.00000 -0.00028 -0.00028 1.90270 A5 1.91452 0.00001 0.00000 -0.00132 -0.00132 1.91320 A6 1.93325 0.00002 0.00000 0.00194 0.00194 1.93519 A7 1.94225 -0.00002 0.00000 -0.00097 -0.00097 1.94128 A8 2.05282 0.00001 0.00000 0.00100 0.00100 2.05382 A9 1.89481 0.00001 0.00000 -0.00063 -0.00063 1.89418 A10 1.84863 0.00002 0.00000 0.00049 0.00049 1.84912 A11 1.90850 0.00002 0.00000 0.00042 0.00042 1.90892 A12 1.80937 -0.00004 0.00000 -0.00024 -0.00024 1.80913 A13 1.52909 0.00008 0.00000 0.00241 0.00241 1.53150 A14 2.07809 -0.00009 0.00000 0.00270 0.00270 2.08079 A15 1.88373 -0.00003 0.00000 -0.00004 -0.00004 1.88369 A16 1.92869 -0.00004 0.00000 -0.00011 -0.00012 1.92858 A17 1.93539 -0.00007 0.00000 -0.00409 -0.00409 1.93130 A18 2.04276 0.00012 0.00000 -0.00068 -0.00069 2.04206 A19 2.32883 0.00004 0.00000 -0.00013 -0.00013 2.32869 A20 1.87432 0.00003 0.00000 -0.00151 -0.00151 1.87281 A21 1.90210 -0.00016 0.00000 -0.00143 -0.00143 1.90067 A22 1.97104 0.00005 0.00000 0.00203 0.00203 1.97307 A23 1.87157 0.00003 0.00000 -0.00044 -0.00044 1.87113 A24 1.92546 -0.00007 0.00000 -0.00057 -0.00057 1.92488 A25 1.91627 0.00011 0.00000 0.00172 0.00172 1.91799 A26 1.93449 0.00004 0.00000 0.00075 0.00075 1.93523 A27 1.92432 -0.00002 0.00000 -0.00047 -0.00047 1.92385 A28 1.94403 0.00003 0.00000 -0.00023 -0.00023 1.94380 A29 1.88782 -0.00002 0.00000 0.00034 0.00034 1.88816 A30 1.89013 -0.00004 0.00000 -0.00063 -0.00063 1.88950 A31 1.88121 0.00000 0.00000 0.00024 0.00024 1.88144 A32 1.81613 -0.00005 0.00000 0.00017 0.00017 1.81630 A33 1.63060 -0.00001 0.00000 -0.00024 -0.00024 1.63037 A34 1.93193 0.00025 0.00000 -0.00155 -0.00155 1.93039 A35 1.76394 -0.00043 0.00000 -0.00599 -0.00599 1.75795 D1 -1.10089 0.00007 0.00000 0.03207 0.03207 -1.06881 D2 1.03559 0.00009 0.00000 0.03270 0.03270 1.06829 D3 3.08107 0.00005 0.00000 0.03256 0.03256 3.11362 D4 0.98298 0.00006 0.00000 0.03048 0.03048 1.01346 D5 3.11945 0.00008 0.00000 0.03111 0.03111 -3.13262 D6 -1.11825 0.00004 0.00000 0.03097 0.03097 -1.08729 D7 3.08451 0.00007 0.00000 0.03052 0.03052 3.11503 D8 -1.06220 0.00009 0.00000 0.03114 0.03114 -1.03105 D9 0.98328 0.00005 0.00000 0.03100 0.03100 1.01428 D10 2.58267 -0.00001 0.00000 -0.00441 -0.00441 2.57826 D11 -1.74215 -0.00003 0.00000 -0.00264 -0.00264 -1.74479 D12 0.64190 0.00004 0.00000 -0.00090 -0.00090 0.64100 D13 -1.51687 -0.00001 0.00000 -0.00458 -0.00458 -1.52146 D14 0.44149 -0.00003 0.00000 -0.00281 -0.00281 0.43868 D15 2.82553 0.00004 0.00000 -0.00107 -0.00106 2.82447 D16 0.49171 0.00000 0.00000 -0.00402 -0.00402 0.48769 D17 2.45007 -0.00002 0.00000 -0.00225 -0.00225 2.44782 D18 -1.44907 0.00005 0.00000 -0.00050 -0.00050 -1.44957 D19 -2.95507 0.00006 0.00000 0.00287 0.00287 -2.95219 D20 1.20608 0.00006 0.00000 0.00419 0.00419 1.21027 D21 -0.75945 0.00005 0.00000 0.00358 0.00358 -0.75587 D22 -0.10352 0.00002 0.00000 0.00602 0.00602 -0.09750 D23 -2.20199 0.00009 0.00000 0.00213 0.00214 -2.19985 D24 1.78654 0.00002 0.00000 0.00658 0.00657 1.79312 D25 -0.99876 0.00013 0.00000 0.05520 0.05520 -0.94356 D26 -3.02075 0.00016 0.00000 0.05725 0.05725 -2.96349 D27 1.12787 0.00010 0.00000 0.05471 0.05471 1.18258 D28 0.72964 0.00016 0.00000 0.05937 0.05937 0.78901 D29 -1.29235 0.00020 0.00000 0.06143 0.06143 -1.23092 D30 2.85626 0.00013 0.00000 0.05888 0.05888 2.91515 D31 2.96704 0.00013 0.00000 0.05284 0.05284 3.01988 D32 0.94505 0.00017 0.00000 0.05490 0.05490 0.99995 D33 -1.18952 0.00010 0.00000 0.05235 0.05235 -1.13717 D34 3.01883 0.00004 0.00000 0.02122 0.02122 3.04005 D35 1.37137 -0.00001 0.00000 0.01996 0.01997 1.39134 D36 -0.86281 0.00000 0.00000 0.02459 0.02459 -0.83822 D37 -0.33607 -0.00002 0.00000 -0.00452 -0.00452 -0.34059 D38 0.98369 0.00000 0.00000 0.01834 0.01834 1.00203 D39 3.07347 -0.00001 0.00000 0.01894 0.01894 3.09241 D40 -1.12205 0.00000 0.00000 0.01878 0.01878 -1.10327 D41 3.08126 0.00003 0.00000 0.01737 0.01737 3.09863 D42 -1.11214 0.00002 0.00000 0.01797 0.01797 -1.09417 D43 0.97552 0.00003 0.00000 0.01781 0.01781 0.99333 D44 -1.14292 0.00009 0.00000 0.01753 0.01753 -1.12539 D45 0.94686 0.00008 0.00000 0.01814 0.01814 0.96500 D46 3.03452 0.00008 0.00000 0.01798 0.01798 3.05250 D47 0.61869 -0.00001 0.00000 0.00000 -0.00001 0.61868 D48 -1.72041 -0.00095 0.00000 -0.12824 -0.12824 -1.84865 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.191069 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-1.259826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106406 1.492759 1.245151 2 1 0 -0.258176 2.171277 1.319557 3 1 0 -2.021836 2.082210 1.247674 4 1 0 -1.104656 0.837333 2.112702 5 6 0 -1.021414 0.692714 -0.034655 6 1 0 -1.049836 1.346095 -0.913486 7 6 0 0.205416 -0.223570 -0.227038 8 1 0 -0.573906 -1.038176 -0.902783 9 6 0 1.346320 0.247745 -1.086448 10 1 0 0.929530 0.524868 -2.055605 11 1 0 2.027725 -0.583939 -1.254940 12 6 0 2.106410 1.428730 -0.478394 13 1 0 2.490124 1.176341 0.509346 14 1 0 2.949998 1.699830 -1.111649 15 1 0 1.466244 2.306207 -0.382289 16 8 0 -2.119600 -0.204194 -0.079383 17 8 0 -1.819328 -1.054746 -1.142313 18 1 0 1.073709 -2.542737 0.979755 19 8 0 0.527908 -0.765095 1.000772 20 8 0 1.568700 -1.723563 0.866828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088768 0.000000 3 H 1.088794 1.767370 0.000000 4 H 1.087304 1.767770 1.771783 0.000000 5 C 1.511688 2.145360 2.139138 2.153830 0.000000 6 H 2.164353 2.508810 2.481383 3.069146 1.095473 7 C 2.614193 2.888281 3.528746 2.883780 1.543275 8 H 3.361965 3.916512 4.056819 3.590596 1.987433 9 C 3.605867 3.473218 4.489751 4.073016 2.628770 10 H 3.997104 3.938658 4.695479 4.648692 2.814000 11 H 4.515076 4.409603 5.456224 4.813817 3.523661 12 C 3.646490 3.061907 4.522031 4.168270 3.243749 13 H 3.684637 3.033067 4.660849 3.950711 3.586186 14 H 4.695934 4.052827 5.516498 5.251720 4.236309 15 H 3.150998 2.426543 3.856638 3.871963 2.985407 16 O 2.379202 3.326378 2.645426 2.630613 1.418611 17 O 3.563428 4.348013 3.948865 3.832211 2.217473 18 H 4.594405 4.910327 5.571743 4.177764 3.985813 19 O 2.797965 3.056441 3.830053 2.543507 2.365948 20 O 4.200482 4.325762 5.246037 3.906049 3.655100 6 7 8 9 10 6 H 0.000000 7 C 2.123845 0.000000 8 H 2.431332 1.314366 0.000000 9 C 2.641563 1.504123 2.318317 0.000000 10 H 2.428320 2.104319 2.456100 1.090769 0.000000 11 H 3.648699 2.123031 2.664364 1.088301 1.754010 12 C 3.187165 2.531216 3.667401 1.530422 2.165550 13 H 3.818977 2.778832 4.035651 2.171898 3.072271 14 H 4.020332 3.466228 4.467461 2.163555 2.520691 15 H 2.744931 2.830824 3.951965 2.178874 2.502243 16 O 2.059980 2.329780 1.939764 3.637448 3.705965 17 O 2.531505 2.372376 1.268355 3.423584 3.299318 18 H 4.818384 2.754781 2.919296 3.482858 4.317916 19 O 3.257420 1.380134 2.216323 2.460108 3.341669 20 O 4.410108 2.303273 2.862174 2.784025 3.742272 11 12 13 14 15 11 H 0.000000 12 C 2.158715 0.000000 13 H 2.534779 1.089297 0.000000 14 H 2.467128 1.089104 1.764413 0.000000 15 H 3.070786 1.090419 1.766335 1.761018 0.000000 16 O 4.327406 4.548055 4.847889 5.512867 4.387726 17 O 3.877391 4.692532 5.126119 5.507730 4.761158 18 H 3.121041 4.354907 4.007375 5.088595 5.051881 19 O 2.714868 3.080986 2.803742 4.050272 3.496603 20 O 2.451805 3.469252 3.063701 4.188315 4.220171 16 17 18 19 20 16 O 0.000000 17 O 1.394067 0.000000 18 H 4.097289 3.884193 0.000000 19 O 2.913870 3.191586 1.859664 0.000000 20 O 4.099677 3.995334 0.963750 1.421214 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 -1.088191 1.483144 1.263221 2 1 0 -0.230474 2.148067 1.350476 3 1 0 -1.995340 2.085015 1.280703 4 1 0 -1.093823 0.808952 2.116253 5 6 0 -1.016861 0.710161 -0.033934 6 1 0 -1.037950 1.382925 -0.898228 7 6 0 0.196739 -0.218594 -0.249078 8 1 0 -0.595163 -1.007371 -0.940656 9 6 0 1.342371 0.255553 -1.100604 10 1 0 0.927546 0.559535 -2.062526 11 1 0 2.011823 -0.581602 -1.288767 12 6 0 2.119996 1.412332 -0.468660 13 1 0 2.502128 1.133128 0.512456 14 1 0 2.966010 1.685504 -1.097776 15 1 0 1.492272 2.296276 -0.351960 16 8 0 -2.127485 -0.170267 -0.095714 17 8 0 -1.841167 -1.001459 -1.177640 18 1 0 1.035131 -2.575380 0.904819 19 8 0 0.514115 -0.791237 0.965879 20 8 0 1.541227 -1.760864 0.808666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053648 1.2502382 1.0873752 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6985361317 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6862067321 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006284 -0.001836 -0.001880 Ang= 0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.811241289 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000006557 -0.000025176 -0.000022330 2 1 -0.000008106 0.000006307 -0.000006871 3 1 -0.000002793 -0.000011942 0.000000802 4 1 0.000009431 -0.000003495 0.000000402 5 6 -0.000112815 -0.000098472 0.000050685 6 1 0.000061437 0.000027248 -0.000009556 7 6 0.000135580 -0.000196986 0.000751794 8 1 -0.000020399 -0.000069815 -0.000024782 9 6 0.000034733 0.000010179 -0.000032475 10 1 -0.000018254 -0.000028825 0.000021599 11 1 0.000088866 -0.000001297 -0.000045223 12 6 0.000010825 -0.000051871 0.000033107 13 1 -0.000016706 -0.000022898 -0.000003224 14 1 -0.000013304 0.000014861 -0.000010975 15 1 -0.000001227 -0.000010618 -0.000017844 16 8 0.000116095 -0.000065349 -0.000158344 17 8 -0.000057971 0.000210369 0.000144677 18 1 0.000109195 -0.000119394 0.000117606 19 8 -0.000610155 0.000671825 -0.000592434 20 8 0.000289012 -0.000234652 -0.000196615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751794 RMS 0.000190714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769473 RMS 0.000106187 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09382 0.00184 0.00210 0.00245 0.00352 Eigenvalues --- 0.00499 0.00894 0.01242 0.02579 0.02781 Eigenvalues --- 0.03257 0.03529 0.03764 0.04351 0.04429 Eigenvalues --- 0.04487 0.04573 0.04845 0.06156 0.07043 Eigenvalues --- 0.07197 0.09588 0.11186 0.11339 0.11892 Eigenvalues --- 0.12335 0.12555 0.13759 0.14588 0.15354 Eigenvalues --- 0.15821 0.16408 0.17441 0.19396 0.20532 Eigenvalues --- 0.22851 0.25161 0.26331 0.26845 0.27912 Eigenvalues --- 0.28834 0.30208 0.31608 0.32690 0.32707 Eigenvalues --- 0.32856 0.33052 0.33265 0.33536 0.33589 Eigenvalues --- 0.33756 0.34105 0.43504 0.48516 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74120 0.59351 0.15240 -0.10603 0.07364 D25 A33 D27 D34 D26 1 0.07029 0.06538 0.06495 -0.06204 0.06084 RFO step: Lambda0=8.204555563D-09 Lambda=-2.14885840D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01181410 RMS(Int)= 0.00019135 Iteration 2 RMS(Cart)= 0.00018514 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05747 R2 2.05752 0.00000 0.00000 0.00002 0.00002 2.05754 R3 2.05471 0.00000 0.00000 -0.00002 -0.00002 2.05469 R4 2.85668 -0.00005 0.00000 -0.00020 -0.00020 2.85648 R5 2.07014 0.00002 0.00000 0.00012 0.00012 2.07027 R6 2.91637 -0.00004 0.00000 0.00111 0.00111 2.91747 R7 2.68079 -0.00011 0.00000 -0.00096 -0.00096 2.67982 R8 2.48379 0.00003 0.00000 0.00010 0.00010 2.48389 R9 2.84238 0.00007 0.00000 0.00057 0.00057 2.84295 R10 2.60807 -0.00077 0.00000 -0.00307 -0.00307 2.60501 R11 2.39684 0.00001 0.00000 0.00171 0.00171 2.39855 R12 2.06126 -0.00002 0.00000 -0.00010 -0.00010 2.06115 R13 2.05659 0.00006 0.00000 0.00011 0.00011 2.05670 R14 2.89208 -0.00006 0.00000 -0.00026 -0.00026 2.89182 R15 2.05847 0.00000 0.00000 -0.00005 -0.00005 2.05843 R16 2.05811 0.00000 0.00000 0.00001 0.00001 2.05812 R17 2.06059 -0.00001 0.00000 0.00003 0.00003 2.06062 R18 2.63440 -0.00020 0.00000 -0.00097 -0.00096 2.63344 R19 1.82122 0.00006 0.00000 -0.00015 -0.00015 1.82107 R20 2.68571 0.00054 0.00000 0.00284 0.00284 2.68854 A1 1.89387 0.00000 0.00000 0.00001 0.00001 1.89388 A2 1.89640 0.00000 0.00000 0.00006 0.00006 1.89646 A3 1.92184 0.00000 0.00000 0.00004 0.00004 1.92187 A4 1.90270 0.00000 0.00000 -0.00014 -0.00014 1.90256 A5 1.91320 -0.00001 0.00000 -0.00040 -0.00040 1.91280 A6 1.93519 0.00000 0.00000 0.00043 0.00043 1.93563 A7 1.94128 0.00001 0.00000 -0.00034 -0.00034 1.94093 A8 2.05382 -0.00002 0.00000 0.00018 0.00018 2.05400 A9 1.89418 -0.00001 0.00000 0.00001 0.00001 1.89419 A10 1.84912 -0.00001 0.00000 -0.00100 -0.00100 1.84812 A11 1.90892 0.00000 0.00000 0.00047 0.00047 1.90939 A12 1.80913 0.00003 0.00000 0.00080 0.00079 1.80992 A13 1.53150 -0.00003 0.00000 0.00039 0.00039 1.53189 A14 2.08079 0.00003 0.00000 -0.00182 -0.00182 2.07896 A15 1.88369 0.00001 0.00000 0.00004 0.00004 1.88373 A16 1.92858 0.00000 0.00000 -0.00238 -0.00237 1.92620 A17 1.93130 0.00005 0.00000 0.00378 0.00378 1.93508 A18 2.04206 -0.00006 0.00000 0.00041 0.00041 2.04248 A19 2.32869 -0.00008 0.00000 -0.00114 -0.00115 2.32754 A20 1.87281 -0.00002 0.00000 -0.00103 -0.00103 1.87178 A21 1.90067 0.00009 0.00000 0.00098 0.00098 1.90165 A22 1.97307 -0.00008 0.00000 -0.00034 -0.00034 1.97273 A23 1.87113 -0.00002 0.00000 -0.00008 -0.00008 1.87105 A24 1.92488 0.00006 0.00000 0.00041 0.00041 1.92529 A25 1.91799 -0.00003 0.00000 0.00006 0.00006 1.91805 A26 1.93523 -0.00003 0.00000 -0.00012 -0.00012 1.93512 A27 1.92385 0.00001 0.00000 0.00023 0.00023 1.92408 A28 1.94380 -0.00002 0.00000 -0.00021 -0.00021 1.94360 A29 1.88816 0.00002 0.00000 0.00027 0.00027 1.88843 A30 1.88950 0.00002 0.00000 0.00008 0.00008 1.88958 A31 1.88144 0.00000 0.00000 -0.00025 -0.00025 1.88119 A32 1.81630 0.00001 0.00000 0.00023 0.00023 1.81653 A33 1.63037 0.00005 0.00000 -0.00019 -0.00019 1.63018 A34 1.93039 -0.00010 0.00000 -0.00028 -0.00028 1.93011 A35 1.75795 0.00026 0.00000 -0.00101 -0.00101 1.75694 D1 -1.06881 0.00002 0.00000 0.00519 0.00519 -1.06362 D2 1.06829 -0.00001 0.00000 0.00366 0.00366 1.07195 D3 3.11362 0.00002 0.00000 0.00482 0.00482 3.11844 D4 1.01346 0.00002 0.00000 0.00498 0.00498 1.01844 D5 -3.13262 -0.00001 0.00000 0.00344 0.00344 -3.12918 D6 -1.08729 0.00002 0.00000 0.00460 0.00460 -1.08268 D7 3.11503 0.00001 0.00000 0.00481 0.00481 3.11984 D8 -1.03105 -0.00001 0.00000 0.00328 0.00328 -1.02777 D9 1.01428 0.00001 0.00000 0.00444 0.00444 1.01872 D10 2.57826 0.00000 0.00000 -0.00341 -0.00341 2.57485 D11 -1.74479 -0.00001 0.00000 -0.00628 -0.00628 -1.75107 D12 0.64100 -0.00005 0.00000 -0.00753 -0.00753 0.63348 D13 -1.52146 -0.00001 0.00000 -0.00458 -0.00458 -1.52604 D14 0.43868 -0.00002 0.00000 -0.00745 -0.00745 0.43123 D15 2.82447 -0.00006 0.00000 -0.00870 -0.00870 2.81577 D16 0.48769 -0.00001 0.00000 -0.00412 -0.00412 0.48357 D17 2.44782 -0.00001 0.00000 -0.00698 -0.00699 2.44084 D18 -1.44957 -0.00006 0.00000 -0.00823 -0.00824 -1.45780 D19 -2.95219 -0.00002 0.00000 0.00035 0.00035 -2.95184 D20 1.21027 -0.00003 0.00000 0.00048 0.00048 1.21075 D21 -0.75587 -0.00003 0.00000 0.00104 0.00104 -0.75484 D22 -0.09750 0.00001 0.00000 0.00833 0.00833 -0.08917 D23 -2.19985 -0.00001 0.00000 0.01055 0.01055 -2.18930 D24 1.79312 0.00002 0.00000 0.00884 0.00884 1.80195 D25 -0.94356 0.00001 0.00000 0.00365 0.00365 -0.93991 D26 -2.96349 -0.00001 0.00000 0.00379 0.00379 -2.95971 D27 1.18258 0.00002 0.00000 0.00324 0.00324 1.18581 D28 0.78901 -0.00001 0.00000 0.00179 0.00179 0.79080 D29 -1.23092 -0.00003 0.00000 0.00193 0.00193 -1.22900 D30 2.91515 0.00000 0.00000 0.00138 0.00138 2.91652 D31 3.01988 0.00002 0.00000 0.00529 0.00529 3.02517 D32 0.99995 0.00000 0.00000 0.00543 0.00543 1.00538 D33 -1.13717 0.00003 0.00000 0.00488 0.00488 -1.13229 D34 3.04005 0.00006 0.00000 0.01679 0.01679 3.05683 D35 1.39134 0.00006 0.00000 0.01499 0.01499 1.40633 D36 -0.83822 0.00006 0.00000 0.01447 0.01447 -0.82375 D37 -0.34059 -0.00002 0.00000 -0.00786 -0.00786 -0.34846 D38 1.00203 0.00002 0.00000 0.00329 0.00329 1.00532 D39 3.09241 0.00003 0.00000 0.00371 0.00371 3.09612 D40 -1.10327 0.00002 0.00000 0.00341 0.00341 -1.09985 D41 3.09863 -0.00001 0.00000 0.00204 0.00204 3.10067 D42 -1.09417 0.00000 0.00000 0.00246 0.00246 -1.09171 D43 0.99333 -0.00001 0.00000 0.00216 0.00216 0.99549 D44 -1.12539 -0.00002 0.00000 0.00222 0.00222 -1.12317 D45 0.96500 -0.00001 0.00000 0.00264 0.00264 0.96764 D46 3.05250 -0.00002 0.00000 0.00234 0.00234 3.05484 D47 0.61868 0.00003 0.00000 0.00267 0.00267 0.62136 D48 -1.84865 -0.00023 0.00000 -0.04937 -0.04937 -1.89802 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.073547 0.001800 NO RMS Displacement 0.011867 0.001200 NO Predicted change in Energy=-1.078661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109194 1.488797 1.247376 2 1 0 -0.260839 2.166625 1.326443 3 1 0 -2.024410 2.078590 1.250972 4 1 0 -1.109395 0.829437 2.111931 5 6 0 -1.022602 0.695131 -0.036164 6 1 0 -1.044210 1.353580 -0.911481 7 6 0 0.202059 -0.224849 -0.229424 8 1 0 -0.578598 -1.035634 -0.908317 9 6 0 1.342777 0.245976 -1.089875 10 1 0 0.923663 0.527933 -2.056572 11 1 0 2.021541 -0.586810 -1.263863 12 6 0 2.107561 1.422291 -0.479013 13 1 0 2.495258 1.163849 0.505574 14 1 0 2.948548 1.695820 -1.114687 15 1 0 1.469123 2.300176 -0.375276 16 8 0 -2.124179 -0.196295 -0.089998 17 8 0 -1.823550 -1.042752 -1.155425 18 1 0 1.100502 -2.534258 1.018675 19 8 0 0.524259 -0.765722 0.996926 20 8 0 1.578615 -1.711793 0.865002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088764 0.000000 3 H 1.088803 1.767380 0.000000 4 H 1.087295 1.767798 1.771691 0.000000 5 C 1.511582 2.145291 2.138761 2.154039 0.000000 6 H 2.164064 2.506594 2.482465 3.069201 1.095537 7 C 2.614747 2.890353 3.529103 2.883292 1.543860 8 H 3.361740 3.917854 4.056019 3.589169 1.988300 9 C 3.608255 3.478371 4.491769 4.074940 2.628129 10 H 3.996479 3.941211 4.694201 4.647650 2.810329 11 H 4.518403 4.415919 5.458798 4.817105 3.523836 12 C 3.651349 3.069694 4.527335 4.172922 3.243886 13 H 3.694311 3.045563 4.671164 3.960522 3.590057 14 H 4.699731 4.059672 5.520251 5.256290 4.234928 15 H 3.152626 2.430318 3.859865 3.872728 2.983263 16 O 2.378719 3.325918 2.642586 2.632567 1.418101 17 O 3.562653 4.347624 3.946374 3.832848 2.216867 18 H 4.595654 4.903700 5.576505 4.170528 4.006146 19 O 2.795308 3.053460 3.827580 2.540983 2.365194 20 O 4.196939 4.317249 5.243831 3.903598 3.656735 6 7 8 9 10 6 H 0.000000 7 C 2.123635 0.000000 8 H 2.434163 1.314418 0.000000 9 C 2.637483 1.504423 2.316715 0.000000 10 H 2.421870 2.103773 2.453573 1.090714 0.000000 11 H 3.645287 2.124051 2.662438 1.088359 1.753959 12 C 3.182045 2.531068 3.666217 1.530283 2.165683 13 H 3.817313 2.779832 4.035518 2.171673 3.072278 14 H 4.012547 3.466390 4.465891 2.163600 2.520171 15 H 2.738686 2.828864 3.950306 2.178613 2.503024 16 O 2.059922 2.330587 1.939834 3.635263 3.698819 17 O 2.531657 2.372664 1.269259 3.419172 3.290334 18 H 4.841547 2.774585 2.962861 3.497768 4.343435 19 O 3.254774 1.378510 2.217903 2.459318 3.340197 20 O 4.408131 2.302971 2.873224 2.776693 3.739108 11 12 13 14 15 11 H 0.000000 12 C 2.158675 0.000000 13 H 2.533796 1.089272 0.000000 14 H 2.468197 1.089109 1.764571 0.000000 15 H 3.070739 1.090434 1.766377 1.760873 0.000000 16 O 4.326367 4.547392 4.852205 5.510231 4.384697 17 O 3.873546 4.689094 5.126413 5.502213 4.756626 18 H 3.138606 4.348738 3.985551 5.085280 5.044872 19 O 2.717541 3.077767 2.801698 4.049109 3.489332 20 O 2.448232 3.450891 3.039530 4.172255 4.200735 16 17 18 19 20 16 O 0.000000 17 O 1.393557 0.000000 18 H 4.134464 3.937179 0.000000 19 O 2.918882 3.197118 1.860175 0.000000 20 O 4.113324 4.013037 0.963668 1.422716 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 -1.094963 1.470560 1.271702 2 1 0 -0.241170 2.140394 1.359835 3 1 0 -2.005763 2.066769 1.293347 4 1 0 -1.094861 0.793099 2.122148 5 6 0 -1.021912 0.703582 -0.028794 6 1 0 -1.043894 1.380518 -0.889884 7 6 0 0.194746 -0.220969 -0.248918 8 1 0 -0.595921 -1.011545 -0.939951 9 6 0 1.333741 0.259643 -1.106235 10 1 0 0.910946 0.564994 -2.064182 11 1 0 2.005286 -0.574183 -1.301904 12 6 0 2.110829 1.417211 -0.475412 13 1 0 2.502490 1.135219 0.501110 14 1 0 2.949994 1.698001 -1.110326 15 1 0 1.479520 2.297316 -0.349273 16 8 0 -2.130341 -0.178493 -0.094650 17 8 0 -1.842348 -1.004409 -1.179511 18 1 0 1.083566 -2.562689 0.944676 19 8 0 0.520274 -0.789955 0.963756 20 8 0 1.566810 -1.740650 0.805448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9120484 1.2448040 1.0882361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6889656109 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6766487251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000262 -0.001533 -0.003028 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.811250899 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000005316 0.000008915 -0.000001897 2 1 0.000010567 0.000000242 0.000002926 3 1 0.000004277 0.000005105 -0.000000447 4 1 -0.000008703 0.000002263 0.000000128 5 6 0.000028507 -0.000013701 0.000008911 6 1 -0.000018213 -0.000009157 0.000002817 7 6 -0.000034737 0.000064893 -0.000016103 8 1 -0.000034394 -0.000009167 0.000020883 9 6 0.000006518 0.000007009 0.000004541 10 1 0.000004026 -0.000006372 -0.000005265 11 1 0.000012974 0.000010990 -0.000011821 12 6 0.000010289 0.000003726 -0.000008843 13 1 0.000001404 0.000000262 0.000000836 14 1 0.000006791 -0.000007771 0.000004248 15 1 -0.000005517 -0.000003368 0.000004947 16 8 -0.000010145 0.000030542 0.000031688 17 8 0.000033041 -0.000040390 -0.000038303 18 1 -0.000003243 0.000032115 0.000005232 19 8 0.000129841 -0.000180854 -0.000015006 20 8 -0.000138600 0.000104720 0.000010527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180854 RMS 0.000040339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196776 RMS 0.000021958 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09396 0.00185 0.00205 0.00240 0.00358 Eigenvalues --- 0.00456 0.00850 0.01243 0.02584 0.02783 Eigenvalues --- 0.03257 0.03529 0.03762 0.04351 0.04429 Eigenvalues --- 0.04486 0.04573 0.04845 0.06154 0.07042 Eigenvalues --- 0.07196 0.09588 0.11186 0.11340 0.11892 Eigenvalues --- 0.12336 0.12557 0.13760 0.14588 0.15354 Eigenvalues --- 0.15821 0.16408 0.17461 0.19398 0.20535 Eigenvalues --- 0.22852 0.25162 0.26332 0.26873 0.27914 Eigenvalues --- 0.28849 0.30218 0.31618 0.32691 0.32708 Eigenvalues --- 0.32857 0.33052 0.33266 0.33536 0.33588 Eigenvalues --- 0.33756 0.34105 0.43500 0.48518 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74094 0.59343 0.15209 -0.10621 0.07378 D25 D27 A33 D34 D26 1 0.07058 0.06532 0.06516 -0.06220 0.06123 RFO step: Lambda0=1.066937318D-08 Lambda=-4.58729032D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096796 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00001 0.00000 0.00002 0.00002 2.05748 R2 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R3 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R4 2.85648 0.00001 0.00000 0.00002 0.00002 2.85650 R5 2.07027 -0.00001 0.00000 -0.00003 -0.00003 2.07024 R6 2.91747 -0.00002 0.00000 -0.00025 -0.00025 2.91722 R7 2.67982 0.00001 0.00000 0.00008 0.00008 2.67990 R8 2.48389 0.00001 0.00000 -0.00035 -0.00035 2.48354 R9 2.84295 0.00004 0.00000 0.00007 0.00007 2.84302 R10 2.60501 0.00002 0.00000 0.00019 0.00019 2.60520 R11 2.39855 -0.00003 0.00000 0.00025 0.00025 2.39880 R12 2.06115 0.00000 0.00000 0.00001 0.00001 2.06116 R13 2.05670 0.00000 0.00000 0.00001 0.00001 2.05671 R14 2.89182 0.00000 0.00000 0.00004 0.00004 2.89185 R15 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 R16 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R17 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R18 2.63344 0.00004 0.00000 0.00023 0.00023 2.63367 R19 1.82107 -0.00003 0.00000 -0.00007 -0.00007 1.82100 R20 2.68854 -0.00020 0.00000 -0.00077 -0.00077 2.68777 A1 1.89388 0.00000 0.00000 0.00002 0.00002 1.89390 A2 1.89646 0.00000 0.00000 -0.00003 -0.00003 1.89643 A3 1.92187 0.00000 0.00000 -0.00001 -0.00001 1.92186 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A5 1.91280 0.00000 0.00000 0.00012 0.00012 1.91292 A6 1.93563 0.00000 0.00000 -0.00010 -0.00010 1.93552 A7 1.94093 0.00000 0.00000 -0.00001 -0.00001 1.94093 A8 2.05400 0.00000 0.00000 0.00001 0.00001 2.05400 A9 1.89419 0.00000 0.00000 0.00011 0.00011 1.89430 A10 1.84812 0.00000 0.00000 0.00008 0.00008 1.84820 A11 1.90939 0.00000 0.00000 -0.00016 -0.00016 1.90922 A12 1.80992 0.00000 0.00000 -0.00006 -0.00006 1.80987 A13 1.53189 0.00000 0.00000 0.00008 0.00008 1.53197 A14 2.07896 -0.00001 0.00000 0.00014 0.00014 2.07910 A15 1.88373 0.00000 0.00000 0.00000 0.00000 1.88372 A16 1.92620 0.00001 0.00000 0.00063 0.00063 1.92683 A17 1.93508 -0.00002 0.00000 -0.00080 -0.00080 1.93428 A18 2.04248 0.00000 0.00000 -0.00008 -0.00008 2.04240 A19 2.32754 0.00002 0.00000 0.00006 0.00006 2.32760 A20 1.87178 0.00000 0.00000 0.00006 0.00006 1.87184 A21 1.90165 0.00002 0.00000 0.00010 0.00010 1.90175 A22 1.97273 -0.00001 0.00000 0.00006 0.00006 1.97279 A23 1.87105 -0.00001 0.00000 -0.00013 -0.00013 1.87092 A24 1.92529 0.00001 0.00000 0.00003 0.00003 1.92533 A25 1.91805 -0.00001 0.00000 -0.00012 -0.00012 1.91792 A26 1.93512 0.00000 0.00000 -0.00002 -0.00002 1.93510 A27 1.92408 0.00000 0.00000 0.00000 0.00000 1.92407 A28 1.94360 -0.00001 0.00000 0.00001 0.00001 1.94360 A29 1.88843 0.00000 0.00000 -0.00007 -0.00007 1.88836 A30 1.88958 0.00000 0.00000 -0.00002 -0.00002 1.88956 A31 1.88119 0.00001 0.00000 0.00010 0.00010 1.88129 A32 1.81653 0.00000 0.00000 -0.00007 -0.00007 1.81646 A33 1.63018 -0.00002 0.00000 -0.00011 -0.00011 1.63007 A34 1.93011 0.00001 0.00000 0.00001 0.00001 1.93012 A35 1.75694 -0.00003 0.00000 -0.00008 -0.00008 1.75685 D1 -1.06362 0.00000 0.00000 -0.00247 -0.00247 -1.06609 D2 1.07195 0.00000 0.00000 -0.00236 -0.00236 1.06959 D3 3.11844 0.00000 0.00000 -0.00234 -0.00234 3.11610 D4 1.01844 0.00000 0.00000 -0.00238 -0.00238 1.01606 D5 -3.12918 0.00000 0.00000 -0.00226 -0.00226 -3.13144 D6 -1.08268 0.00000 0.00000 -0.00224 -0.00224 -1.08493 D7 3.11984 -0.00001 0.00000 -0.00237 -0.00237 3.11748 D8 -1.02777 -0.00001 0.00000 -0.00225 -0.00225 -1.03003 D9 1.01872 0.00000 0.00000 -0.00223 -0.00223 1.01649 D10 2.57485 0.00000 0.00000 0.00049 0.00049 2.57534 D11 -1.75107 0.00001 0.00000 0.00130 0.00130 -1.74977 D12 0.63348 0.00002 0.00000 0.00131 0.00131 0.63479 D13 -1.52604 0.00000 0.00000 0.00056 0.00056 -1.52548 D14 0.43123 0.00001 0.00000 0.00137 0.00137 0.43259 D15 2.81577 0.00002 0.00000 0.00138 0.00138 2.81715 D16 0.48357 0.00000 0.00000 0.00039 0.00039 0.48396 D17 2.44084 0.00001 0.00000 0.00119 0.00119 2.44203 D18 -1.45780 0.00001 0.00000 0.00121 0.00121 -1.45660 D19 -2.95184 0.00000 0.00000 -0.00023 -0.00023 -2.95207 D20 1.21075 0.00001 0.00000 -0.00019 -0.00019 1.21056 D21 -0.75484 0.00001 0.00000 -0.00019 -0.00019 -0.75502 D22 -0.08917 0.00000 0.00000 -0.00060 -0.00060 -0.08977 D23 -2.18930 0.00001 0.00000 -0.00089 -0.00089 -2.19019 D24 1.80195 0.00001 0.00000 -0.00064 -0.00064 1.80131 D25 -0.93991 0.00000 0.00000 -0.00047 -0.00047 -0.94038 D26 -2.95971 0.00000 0.00000 -0.00040 -0.00040 -2.96011 D27 1.18581 0.00000 0.00000 -0.00036 -0.00036 1.18546 D28 0.79080 0.00001 0.00000 0.00009 0.00009 0.79088 D29 -1.22900 0.00000 0.00000 0.00015 0.00015 -1.22884 D30 2.91652 0.00001 0.00000 0.00020 0.00020 2.91672 D31 3.02517 -0.00001 0.00000 -0.00053 -0.00053 3.02464 D32 1.00538 -0.00001 0.00000 -0.00047 -0.00047 1.00491 D33 -1.13229 0.00000 0.00000 -0.00042 -0.00042 -1.13271 D34 3.05683 0.00000 0.00000 -0.00022 -0.00022 3.05661 D35 1.40633 0.00000 0.00000 -0.00002 -0.00002 1.40631 D36 -0.82375 0.00000 0.00000 -0.00009 -0.00009 -0.82385 D37 -0.34846 0.00000 0.00000 0.00051 0.00051 -0.34795 D38 1.00532 0.00000 0.00000 -0.00071 -0.00071 1.00461 D39 3.09612 0.00000 0.00000 -0.00081 -0.00081 3.09531 D40 -1.09985 0.00000 0.00000 -0.00068 -0.00068 -1.10054 D41 3.10067 0.00000 0.00000 -0.00058 -0.00058 3.10009 D42 -1.09171 0.00000 0.00000 -0.00068 -0.00068 -1.09240 D43 0.99549 0.00001 0.00000 -0.00055 -0.00055 0.99494 D44 -1.12317 -0.00001 0.00000 -0.00079 -0.00079 -1.12396 D45 0.96764 -0.00001 0.00000 -0.00089 -0.00089 0.96674 D46 3.05484 0.00000 0.00000 -0.00076 -0.00076 3.05408 D47 0.62136 -0.00001 0.00000 -0.00014 -0.00014 0.62122 D48 -1.89802 -0.00001 0.00000 -0.00320 -0.00320 -1.90122 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003251 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-2.240298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108626 1.488962 1.247086 2 1 0 -0.259132 2.165345 1.326412 3 1 0 -2.022835 2.080311 1.250192 4 1 0 -1.110316 0.829754 2.111764 5 6 0 -1.022716 0.694786 -0.036199 6 1 0 -1.045235 1.352860 -0.911759 7 6 0 0.201950 -0.224864 -0.229936 8 1 0 -0.578631 -1.035772 -0.908415 9 6 0 1.342805 0.246448 -1.090003 10 1 0 0.923934 0.528511 -2.056780 11 1 0 2.021866 -0.586077 -1.264097 12 6 0 2.107276 1.422753 -0.478679 13 1 0 2.494202 1.164346 0.506229 14 1 0 2.948828 1.696055 -1.113702 15 1 0 1.468858 2.300713 -0.375474 16 8 0 -2.124083 -0.197025 -0.089049 17 8 0 -1.823881 -1.043598 -1.154664 18 1 0 1.100432 -2.534553 1.019930 19 8 0 0.524134 -0.766521 0.996188 20 8 0 1.578098 -1.712343 0.863759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 H 1.088799 1.767396 0.000000 4 H 1.087302 1.767794 1.771691 0.000000 5 C 1.511594 2.145300 2.138859 2.153982 0.000000 6 H 2.164060 2.507489 2.481717 3.069132 1.095524 7 C 2.614651 2.889275 3.529062 2.884063 1.543728 8 H 3.361749 3.917101 4.056511 3.589479 1.988166 9 C 3.607678 3.476698 4.490780 4.075459 2.628156 10 H 3.996160 3.940159 4.693356 4.648191 2.810665 11 H 4.517943 4.414070 5.458103 4.817840 3.523894 12 C 3.650298 3.067521 4.525395 4.173122 3.243852 13 H 3.692507 3.042293 4.668629 3.960081 3.589349 14 H 4.698844 4.057757 5.518431 5.256497 4.235175 15 H 3.151994 2.429134 3.857887 3.873269 2.983631 16 O 2.378857 3.326013 2.643875 2.631649 1.418143 17 O 3.562844 4.347585 3.947369 3.832516 2.216937 18 H 4.595672 4.902181 5.577166 4.171100 4.006470 19 O 2.795721 3.052604 3.828318 2.542446 2.365161 20 O 4.196877 4.315777 5.244071 3.904786 3.656287 6 7 8 9 10 6 H 0.000000 7 C 2.123574 0.000000 8 H 2.433781 1.314234 0.000000 9 C 2.637926 1.504461 2.317106 0.000000 10 H 2.422447 2.103852 2.454267 1.090719 0.000000 11 H 3.645646 2.124161 2.662954 1.088362 1.753884 12 C 3.182887 2.531162 3.666485 1.530302 2.165725 13 H 3.817570 2.779615 4.035348 2.171683 3.072301 14 H 4.013864 3.466455 4.466317 2.163614 2.520465 15 H 2.739835 2.829272 3.950743 2.178634 2.502884 16 O 2.059832 2.330461 1.939917 3.635642 3.699835 17 O 2.531462 2.372644 1.269389 3.419986 3.291782 18 H 4.842240 2.775626 2.963800 3.499218 4.345072 19 O 3.254989 1.378613 2.217227 2.459375 3.340293 20 O 4.407926 2.302727 2.872252 2.776583 3.738837 11 12 13 14 15 11 H 0.000000 12 C 2.158605 0.000000 13 H 2.533996 1.089279 0.000000 14 H 2.467793 1.089108 1.764532 0.000000 15 H 3.070672 1.090432 1.766369 1.760938 0.000000 16 O 4.326776 4.547515 4.851416 5.510724 4.385198 17 O 3.874413 4.689759 5.126346 5.503283 4.757488 18 H 3.140442 4.349693 3.986017 5.085960 5.046056 19 O 2.717471 3.078066 2.801691 4.049081 3.490256 20 O 2.448096 3.451231 3.040134 4.172101 4.201459 16 17 18 19 20 16 O 0.000000 17 O 1.393680 0.000000 18 H 4.134170 3.937438 0.000000 19 O 2.918067 3.196265 1.859736 0.000000 20 O 4.112198 4.011822 0.963630 1.422308 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 -1.093731 1.471927 1.270862 2 1 0 -0.238412 2.139785 1.359297 3 1 0 -2.003145 2.070272 1.291667 4 1 0 -1.095770 0.794819 2.121595 5 6 0 -1.021498 0.704104 -0.029194 6 1 0 -1.043739 1.380496 -0.890687 7 6 0 0.194642 -0.220922 -0.249254 8 1 0 -0.596260 -1.011288 -0.939912 9 6 0 1.334314 0.259259 -1.105979 10 1 0 0.912210 0.564767 -2.064187 11 1 0 2.005685 -0.574773 -1.301383 12 6 0 2.111648 1.416461 -0.474743 13 1 0 2.502101 1.134475 0.502273 14 1 0 2.951728 1.696336 -1.108851 15 1 0 1.480878 2.297078 -0.349501 16 8 0 -2.130252 -0.177697 -0.094175 17 8 0 -1.842916 -1.004145 -1.178962 18 1 0 1.081716 -2.563251 0.946863 19 8 0 0.519463 -0.790620 0.963392 20 8 0 1.565050 -1.741748 0.805080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119225 1.2452385 1.0881287 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6998617325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6875444716 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000049 0.000293 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.811251132 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000001102 0.000002329 0.000000485 2 1 -0.000000318 -0.000001067 0.000001350 3 1 0.000001342 0.000000131 0.000001566 4 1 0.000002129 -0.000000004 0.000000540 5 6 -0.000006955 -0.000000771 -0.000002245 6 1 0.000002680 0.000001122 -0.000000185 7 6 -0.000001285 -0.000011313 0.000015749 8 1 0.000001203 0.000002056 -0.000008649 9 6 -0.000001084 -0.000001614 0.000000336 10 1 -0.000000704 0.000000696 0.000001416 11 1 -0.000001162 -0.000001385 -0.000001356 12 6 0.000000770 -0.000002426 -0.000000578 13 1 0.000000222 -0.000001583 -0.000000502 14 1 -0.000000224 -0.000001465 -0.000000202 15 1 0.000001758 -0.000001364 -0.000000556 16 8 0.000008916 -0.000009353 -0.000014087 17 8 -0.000005495 0.000017483 0.000018868 18 1 0.000001485 -0.000002764 -0.000003880 19 8 -0.000032333 0.000044008 -0.000007740 20 8 0.000027952 -0.000032716 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044008 RMS 0.000010444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046547 RMS 0.000005418 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09392 0.00132 0.00204 0.00234 0.00352 Eigenvalues --- 0.00469 0.00833 0.01246 0.02604 0.02801 Eigenvalues --- 0.03257 0.03529 0.03762 0.04351 0.04430 Eigenvalues --- 0.04486 0.04573 0.04848 0.06155 0.07042 Eigenvalues --- 0.07197 0.09588 0.11186 0.11340 0.11892 Eigenvalues --- 0.12336 0.12559 0.13760 0.14589 0.15356 Eigenvalues --- 0.15821 0.16411 0.17477 0.19398 0.20539 Eigenvalues --- 0.22855 0.25169 0.26335 0.26879 0.27913 Eigenvalues --- 0.28851 0.30223 0.31654 0.32691 0.32708 Eigenvalues --- 0.32858 0.33052 0.33266 0.33537 0.33589 Eigenvalues --- 0.33757 0.34106 0.43510 0.48512 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74094 0.59349 0.15189 -0.10633 0.07383 D25 A33 D27 D34 D26 1 0.07023 0.06520 0.06488 -0.06221 0.06084 RFO step: Lambda0=7.280800962D-11 Lambda=-1.87815411D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013790 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05748 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R3 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R4 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R5 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R6 2.91722 0.00000 0.00000 0.00003 0.00003 2.91725 R7 2.67990 -0.00001 0.00000 -0.00003 -0.00003 2.67987 R8 2.48354 0.00000 0.00000 0.00006 0.00006 2.48361 R9 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R10 2.60520 -0.00001 0.00000 -0.00006 -0.00006 2.60514 R11 2.39880 0.00000 0.00000 -0.00003 -0.00003 2.39877 R12 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R13 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R14 2.89185 0.00000 0.00000 -0.00001 -0.00001 2.89184 R15 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R16 2.05812 0.00000 0.00000 0.00000 0.00000 2.05811 R17 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R18 2.63367 -0.00002 0.00000 -0.00010 -0.00010 2.63358 R19 1.82100 0.00000 0.00000 0.00000 0.00000 1.82100 R20 2.68777 0.00005 0.00000 0.00018 0.00018 2.68795 A1 1.89390 0.00000 0.00000 0.00001 0.00001 1.89390 A2 1.89643 0.00000 0.00000 -0.00001 -0.00001 1.89643 A3 1.92186 0.00000 0.00000 0.00001 0.00001 1.92187 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A5 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A6 1.93552 0.00000 0.00000 -0.00001 -0.00001 1.93551 A7 1.94093 0.00000 0.00000 0.00002 0.00002 1.94095 A8 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05400 A9 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A10 1.84820 0.00000 0.00000 -0.00001 -0.00001 1.84819 A11 1.90922 0.00000 0.00000 0.00002 0.00002 1.90924 A12 1.80987 0.00000 0.00000 -0.00002 -0.00002 1.80985 A13 1.53197 0.00000 0.00000 -0.00003 -0.00003 1.53194 A14 2.07910 0.00000 0.00000 0.00001 0.00001 2.07912 A15 1.88372 0.00000 0.00000 -0.00002 -0.00002 1.88371 A16 1.92683 0.00000 0.00000 -0.00009 -0.00009 1.92674 A17 1.93428 0.00000 0.00000 0.00012 0.00012 1.93440 A18 2.04240 0.00000 0.00000 0.00001 0.00001 2.04241 A19 2.32760 -0.00001 0.00000 -0.00003 -0.00003 2.32757 A20 1.87184 0.00000 0.00000 -0.00001 -0.00001 1.87183 A21 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A22 1.97279 0.00000 0.00000 0.00001 0.00001 1.97280 A23 1.87092 0.00000 0.00000 0.00000 0.00000 1.87092 A24 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A25 1.91792 0.00000 0.00000 0.00001 0.00001 1.91793 A26 1.93510 0.00000 0.00000 0.00000 0.00000 1.93511 A27 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A28 1.94360 0.00000 0.00000 -0.00001 -0.00001 1.94360 A29 1.88836 0.00000 0.00000 0.00001 0.00001 1.88837 A30 1.88956 0.00000 0.00000 0.00000 0.00000 1.88956 A31 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 A32 1.81646 0.00000 0.00000 0.00001 0.00001 1.81646 A33 1.63007 0.00000 0.00000 0.00004 0.00004 1.63010 A34 1.93012 0.00000 0.00000 0.00000 0.00000 1.93013 A35 1.75685 0.00001 0.00000 0.00001 0.00001 1.75687 D1 -1.06609 0.00000 0.00000 0.00005 0.00005 -1.06605 D2 1.06959 0.00000 0.00000 0.00005 0.00005 1.06964 D3 3.11610 0.00000 0.00000 0.00001 0.00001 3.11612 D4 1.01606 0.00000 0.00000 0.00006 0.00006 1.01612 D5 -3.13144 0.00000 0.00000 0.00006 0.00006 -3.13138 D6 -1.08493 0.00000 0.00000 0.00003 0.00003 -1.08490 D7 3.11748 0.00000 0.00000 0.00006 0.00006 3.11753 D8 -1.03003 0.00000 0.00000 0.00006 0.00006 -1.02997 D9 1.01649 0.00000 0.00000 0.00002 0.00002 1.01651 D10 2.57534 0.00000 0.00000 0.00007 0.00007 2.57541 D11 -1.74977 0.00000 0.00000 -0.00006 -0.00006 -1.74983 D12 0.63479 0.00000 0.00000 -0.00005 -0.00005 0.63474 D13 -1.52548 0.00000 0.00000 0.00008 0.00008 -1.52540 D14 0.43259 0.00000 0.00000 -0.00004 -0.00004 0.43255 D15 2.81715 0.00000 0.00000 -0.00003 -0.00003 2.81712 D16 0.48396 0.00000 0.00000 0.00009 0.00009 0.48405 D17 2.44203 0.00000 0.00000 -0.00003 -0.00003 2.44200 D18 -1.45660 0.00000 0.00000 -0.00002 -0.00002 -1.45662 D19 -2.95207 0.00000 0.00000 -0.00005 -0.00005 -2.95212 D20 1.21056 0.00000 0.00000 -0.00008 -0.00008 1.21048 D21 -0.75502 0.00000 0.00000 -0.00007 -0.00007 -0.75509 D22 -0.08977 0.00000 0.00000 -0.00014 -0.00014 -0.08991 D23 -2.19019 0.00000 0.00000 -0.00013 -0.00013 -2.19032 D24 1.80131 0.00000 0.00000 -0.00016 -0.00016 1.80115 D25 -0.94038 0.00000 0.00000 0.00021 0.00021 -0.94018 D26 -2.96011 0.00000 0.00000 0.00021 0.00021 -2.95990 D27 1.18546 0.00000 0.00000 0.00020 0.00020 1.18565 D28 0.79088 0.00000 0.00000 0.00012 0.00012 0.79100 D29 -1.22884 0.00000 0.00000 0.00012 0.00012 -1.22872 D30 2.91672 0.00000 0.00000 0.00011 0.00011 2.91683 D31 3.02464 0.00000 0.00000 0.00021 0.00021 3.02484 D32 1.00491 0.00000 0.00000 0.00021 0.00021 1.00512 D33 -1.13271 0.00000 0.00000 0.00020 0.00020 -1.13251 D34 3.05661 0.00000 0.00000 -0.00011 -0.00011 3.05651 D35 1.40631 0.00000 0.00000 -0.00011 -0.00011 1.40620 D36 -0.82385 0.00000 0.00000 -0.00009 -0.00009 -0.82394 D37 -0.34795 0.00000 0.00000 0.00011 0.00011 -0.34784 D38 1.00461 0.00000 0.00000 -0.00004 -0.00004 1.00457 D39 3.09531 0.00000 0.00000 -0.00003 -0.00003 3.09528 D40 -1.10054 0.00000 0.00000 -0.00004 -0.00004 -1.10057 D41 3.10009 0.00000 0.00000 -0.00005 -0.00005 3.10004 D42 -1.09240 0.00000 0.00000 -0.00004 -0.00004 -1.09243 D43 0.99494 0.00000 0.00000 -0.00005 -0.00005 0.99490 D44 -1.12396 0.00000 0.00000 -0.00005 -0.00005 -1.12401 D45 0.96674 0.00000 0.00000 -0.00004 -0.00004 0.96670 D46 3.05408 0.00000 0.00000 -0.00005 -0.00005 3.05403 D47 0.62122 0.00000 0.00000 0.00001 0.00001 0.62123 D48 -1.90122 0.00000 0.00000 0.00075 0.00075 -1.90048 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.354366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5437 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4181 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3142 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5045 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3786 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2694 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3937 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9636 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4223 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6577 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1147 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0085 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6025 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8973 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.207 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6858 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.5357 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.894 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.3904 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.6978 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.7754 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.1239 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.9295 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3994 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8259 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.0206 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.3617 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2483 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.9622 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.0326 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.196 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.313 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.889 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.8731 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2413 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.3603 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1953 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2638 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7902 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.0755 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.3959 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5879 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6604 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.0826 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.2831 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 178.5395 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2161 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.4182 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.1618 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.6182 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.0161 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 58.2403 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 147.5563 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -100.2544 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 36.3708 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -87.4035 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 24.7859 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.411 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 27.7287 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 139.918 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.4568 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.1411 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 69.3601 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -43.2596 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -5.1432 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -125.4886 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 103.2077 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -53.88 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -169.6018 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 67.9216 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 45.3143 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -70.4074 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 167.1159 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 173.299 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 57.5773 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -64.8994 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 175.1311 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 80.5756 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -47.2029 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -19.936 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.5597 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.3481 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -63.0561 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 177.6219 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -62.5897 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 57.0061 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -64.3983 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.3902 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 174.9859 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.5932 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -108.9321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108626 1.488962 1.247086 2 1 0 -0.259132 2.165345 1.326412 3 1 0 -2.022835 2.080311 1.250192 4 1 0 -1.110316 0.829754 2.111764 5 6 0 -1.022716 0.694786 -0.036199 6 1 0 -1.045235 1.352860 -0.911759 7 6 0 0.201950 -0.224864 -0.229936 8 1 0 -0.578631 -1.035772 -0.908415 9 6 0 1.342805 0.246448 -1.090003 10 1 0 0.923934 0.528511 -2.056780 11 1 0 2.021866 -0.586077 -1.264097 12 6 0 2.107276 1.422753 -0.478679 13 1 0 2.494202 1.164346 0.506229 14 1 0 2.948828 1.696055 -1.113702 15 1 0 1.468858 2.300713 -0.375474 16 8 0 -2.124083 -0.197025 -0.089049 17 8 0 -1.823881 -1.043598 -1.154664 18 1 0 1.100432 -2.534553 1.019930 19 8 0 0.524134 -0.766521 0.996188 20 8 0 1.578098 -1.712343 0.863759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 H 1.088799 1.767396 0.000000 4 H 1.087302 1.767794 1.771691 0.000000 5 C 1.511594 2.145300 2.138859 2.153982 0.000000 6 H 2.164060 2.507489 2.481717 3.069132 1.095524 7 C 2.614651 2.889275 3.529062 2.884063 1.543728 8 H 3.361749 3.917101 4.056511 3.589479 1.988166 9 C 3.607678 3.476698 4.490780 4.075459 2.628156 10 H 3.996160 3.940159 4.693356 4.648191 2.810665 11 H 4.517943 4.414070 5.458103 4.817840 3.523894 12 C 3.650298 3.067521 4.525395 4.173122 3.243852 13 H 3.692507 3.042293 4.668629 3.960081 3.589349 14 H 4.698844 4.057757 5.518431 5.256497 4.235175 15 H 3.151994 2.429134 3.857887 3.873269 2.983631 16 O 2.378857 3.326013 2.643875 2.631649 1.418143 17 O 3.562844 4.347585 3.947369 3.832516 2.216937 18 H 4.595672 4.902181 5.577166 4.171100 4.006470 19 O 2.795721 3.052604 3.828318 2.542446 2.365161 20 O 4.196877 4.315777 5.244071 3.904786 3.656287 6 7 8 9 10 6 H 0.000000 7 C 2.123574 0.000000 8 H 2.433781 1.314234 0.000000 9 C 2.637926 1.504461 2.317106 0.000000 10 H 2.422447 2.103852 2.454267 1.090719 0.000000 11 H 3.645646 2.124161 2.662954 1.088362 1.753884 12 C 3.182887 2.531162 3.666485 1.530302 2.165725 13 H 3.817570 2.779615 4.035348 2.171683 3.072301 14 H 4.013864 3.466455 4.466317 2.163614 2.520465 15 H 2.739835 2.829272 3.950743 2.178634 2.502884 16 O 2.059832 2.330461 1.939917 3.635642 3.699835 17 O 2.531462 2.372644 1.269389 3.419986 3.291782 18 H 4.842240 2.775626 2.963800 3.499218 4.345072 19 O 3.254989 1.378613 2.217227 2.459375 3.340293 20 O 4.407926 2.302727 2.872252 2.776583 3.738837 11 12 13 14 15 11 H 0.000000 12 C 2.158605 0.000000 13 H 2.533996 1.089279 0.000000 14 H 2.467793 1.089108 1.764532 0.000000 15 H 3.070672 1.090432 1.766369 1.760938 0.000000 16 O 4.326776 4.547515 4.851416 5.510724 4.385198 17 O 3.874413 4.689759 5.126346 5.503283 4.757488 18 H 3.140442 4.349693 3.986017 5.085960 5.046056 19 O 2.717471 3.078066 2.801691 4.049081 3.490256 20 O 2.448096 3.451231 3.040134 4.172101 4.201459 16 17 18 19 20 16 O 0.000000 17 O 1.393680 0.000000 18 H 4.134170 3.937438 0.000000 19 O 2.918067 3.196265 1.859736 0.000000 20 O 4.112198 4.011822 0.963630 1.422308 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 -1.093731 1.471927 1.270862 2 1 0 -0.238412 2.139785 1.359297 3 1 0 -2.003145 2.070272 1.291667 4 1 0 -1.095770 0.794819 2.121595 5 6 0 -1.021498 0.704104 -0.029194 6 1 0 -1.043739 1.380496 -0.890687 7 6 0 0.194642 -0.220922 -0.249254 8 1 0 -0.596260 -1.011288 -0.939912 9 6 0 1.334314 0.259259 -1.105979 10 1 0 0.912210 0.564767 -2.064187 11 1 0 2.005685 -0.574773 -1.301383 12 6 0 2.111648 1.416461 -0.474743 13 1 0 2.502101 1.134475 0.502273 14 1 0 2.951728 1.696336 -1.108851 15 1 0 1.480878 2.297078 -0.349501 16 8 0 -2.130252 -0.177697 -0.094175 17 8 0 -1.842916 -1.004145 -1.178962 18 1 0 1.081716 -2.563251 0.946863 19 8 0 0.519463 -0.790620 0.963392 20 8 0 1.565050 -1.741748 0.805080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119225 1.2452385 1.0881287 ********************************************************************** 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 -- -19.35408 -19.33599 -19.31577 -19.30463 -10.37222 Alpha occ. eigenvalues -- -10.36055 -10.30317 -10.28994 -10.28892 -1.27555 Alpha occ. eigenvalues -- -1.24502 -1.05911 -0.98230 -0.90701 -0.85411 Alpha occ. eigenvalues -- -0.80258 -0.73492 -0.69251 -0.64227 -0.63404 Alpha occ. eigenvalues -- -0.60355 -0.58794 -0.55613 -0.54034 -0.53539 Alpha occ. eigenvalues -- -0.50841 -0.50275 -0.49270 -0.47380 -0.46339 Alpha occ. eigenvalues -- -0.45191 -0.44321 -0.43234 -0.41265 -0.40206 Alpha occ. eigenvalues -- -0.33845 -0.31194 Alpha virt. eigenvalues -- 0.02761 0.03186 0.03691 0.04205 0.05252 Alpha virt. eigenvalues -- 0.05625 0.05822 0.06158 0.06673 0.07583 Alpha virt. eigenvalues -- 0.08156 0.08765 0.10035 0.10809 0.11240 Alpha virt. eigenvalues -- 0.11555 0.12059 0.12273 0.12518 0.12825 Alpha virt. eigenvalues -- 0.13458 0.13652 0.14312 0.14879 0.15081 Alpha virt. eigenvalues -- 0.15121 0.15515 0.16472 0.16912 0.17766 Alpha virt. eigenvalues -- 0.18321 0.18924 0.19238 0.20212 0.20528 Alpha virt. eigenvalues -- 0.20921 0.21307 0.21489 0.22507 0.23499 Alpha virt. eigenvalues -- 0.23956 0.24527 0.24757 0.25279 0.25896 Alpha virt. eigenvalues -- 0.26294 0.26912 0.27351 0.27723 0.28213 Alpha virt. eigenvalues -- 0.28343 0.29097 0.29519 0.29811 0.30588 Alpha virt. eigenvalues -- 0.30921 0.32189 0.32230 0.32826 0.33108 Alpha virt. eigenvalues -- 0.33767 0.34304 0.34738 0.35323 0.35773 Alpha virt. eigenvalues -- 0.36252 0.36669 0.37402 0.37582 0.38130 Alpha virt. eigenvalues -- 0.38357 0.38848 0.39346 0.40094 0.40367 Alpha virt. eigenvalues -- 0.41084 0.41291 0.41920 0.42061 0.42555 Alpha virt. eigenvalues -- 0.43169 0.43803 0.44286 0.44794 0.45137 Alpha virt. eigenvalues -- 0.45668 0.45933 0.46644 0.46763 0.47216 Alpha virt. eigenvalues -- 0.48144 0.48599 0.49404 0.50196 0.50334 Alpha virt. eigenvalues -- 0.50640 0.51225 0.52092 0.52730 0.53587 Alpha virt. eigenvalues -- 0.54160 0.54502 0.55159 0.55803 0.56035 Alpha virt. eigenvalues -- 0.56479 0.57075 0.57312 0.58231 0.58838 Alpha virt. eigenvalues -- 0.58941 0.59688 0.60900 0.61297 0.61764 Alpha virt. eigenvalues -- 0.62703 0.63000 0.63851 0.63992 0.65835 Alpha virt. eigenvalues -- 0.66604 0.66984 0.67968 0.68797 0.69440 Alpha virt. eigenvalues -- 0.70109 0.70959 0.71663 0.72538 0.73716 Alpha virt. eigenvalues -- 0.74598 0.74788 0.75641 0.76263 0.76935 Alpha virt. eigenvalues -- 0.77729 0.78270 0.78578 0.79464 0.80078 Alpha virt. eigenvalues -- 0.80714 0.81228 0.81908 0.82171 0.83901 Alpha virt. eigenvalues -- 0.84302 0.85113 0.85342 0.86057 0.86811 Alpha virt. eigenvalues -- 0.87172 0.87540 0.88404 0.88622 0.89341 Alpha virt. eigenvalues -- 0.90006 0.90308 0.91007 0.91378 0.92100 Alpha virt. eigenvalues -- 0.93362 0.93497 0.93847 0.94928 0.95459 Alpha virt. eigenvalues -- 0.96545 0.97084 0.97350 0.98364 0.98801 Alpha virt. eigenvalues -- 0.99178 1.00993 1.01204 1.02029 1.02302 Alpha virt. eigenvalues -- 1.02663 1.02902 1.03697 1.04119 1.05162 Alpha virt. eigenvalues -- 1.05595 1.06765 1.07290 1.07823 1.09375 Alpha virt. eigenvalues -- 1.10146 1.10444 1.11006 1.11337 1.12597 Alpha virt. eigenvalues -- 1.13178 1.13678 1.14313 1.15179 1.15541 Alpha virt. eigenvalues -- 1.16801 1.17280 1.17822 1.18617 1.19217 Alpha virt. eigenvalues -- 1.19566 1.19703 1.20767 1.21950 1.22728 Alpha virt. eigenvalues -- 1.23421 1.24248 1.24975 1.25336 1.26884 Alpha virt. eigenvalues -- 1.28227 1.28771 1.29667 1.30072 1.30384 Alpha virt. eigenvalues -- 1.31635 1.31817 1.33501 1.33670 1.34783 Alpha virt. eigenvalues -- 1.35921 1.36861 1.37643 1.39343 1.40301 Alpha virt. eigenvalues -- 1.41379 1.41579 1.41901 1.42666 1.43257 Alpha virt. eigenvalues -- 1.44569 1.45282 1.45823 1.46981 1.47433 Alpha virt. eigenvalues -- 1.48585 1.49331 1.50009 1.50892 1.51608 Alpha virt. eigenvalues -- 1.52698 1.53111 1.53961 1.54080 1.55524 Alpha virt. eigenvalues -- 1.55955 1.56393 1.56905 1.57736 1.58015 Alpha virt. eigenvalues -- 1.59078 1.60007 1.60189 1.60585 1.61909 Alpha virt. eigenvalues -- 1.62344 1.63097 1.63728 1.65020 1.65120 Alpha virt. eigenvalues -- 1.65589 1.67694 1.68287 1.68538 1.69593 Alpha virt. eigenvalues -- 1.70157 1.70531 1.71763 1.72457 1.72864 Alpha virt. eigenvalues -- 1.74229 1.74801 1.75309 1.75932 1.76735 Alpha virt. eigenvalues -- 1.76860 1.78417 1.79492 1.80575 1.81178 Alpha virt. eigenvalues -- 1.82123 1.84278 1.84767 1.85850 1.87104 Alpha virt. eigenvalues -- 1.87457 1.88124 1.89164 1.90136 1.90376 Alpha virt. eigenvalues -- 1.91545 1.92624 1.93530 1.94444 1.94794 Alpha virt. eigenvalues -- 1.96702 1.97744 1.98945 1.99200 2.00763 Alpha virt. eigenvalues -- 2.01540 2.02764 2.04825 2.05839 2.06409 Alpha virt. eigenvalues -- 2.07628 2.09212 2.10162 2.11005 2.12068 Alpha virt. eigenvalues -- 2.13668 2.14610 2.15319 2.16538 2.17365 Alpha virt. eigenvalues -- 2.17909 2.18734 2.19678 2.21189 2.21846 Alpha virt. eigenvalues -- 2.22970 2.23736 2.24936 2.25779 2.26845 Alpha virt. eigenvalues -- 2.27369 2.29069 2.30776 2.31316 2.32316 Alpha virt. eigenvalues -- 2.34453 2.34745 2.35820 2.37193 2.38729 Alpha virt. eigenvalues -- 2.39327 2.39936 2.40842 2.43510 2.45469 Alpha virt. eigenvalues -- 2.47031 2.47911 2.49285 2.52599 2.53585 Alpha virt. eigenvalues -- 2.54167 2.55886 2.57325 2.58450 2.59380 Alpha virt. eigenvalues -- 2.60858 2.63136 2.65113 2.66044 2.69370 Alpha virt. eigenvalues -- 2.70125 2.71262 2.73371 2.74984 2.76797 Alpha virt. eigenvalues -- 2.77981 2.78931 2.81073 2.81982 2.85304 Alpha virt. eigenvalues -- 2.87108 2.87957 2.89216 2.90162 2.94415 Alpha virt. eigenvalues -- 2.96552 2.97624 2.98469 2.99978 3.02616 Alpha virt. eigenvalues -- 3.04942 3.07003 3.11776 3.13706 3.14561 Alpha virt. eigenvalues -- 3.15572 3.17117 3.20263 3.21398 3.23534 Alpha virt. eigenvalues -- 3.24176 3.24875 3.26260 3.26468 3.30231 Alpha virt. eigenvalues -- 3.31298 3.32451 3.32792 3.35074 3.37156 Alpha virt. eigenvalues -- 3.38065 3.39542 3.40766 3.41509 3.43136 Alpha virt. eigenvalues -- 3.45119 3.45830 3.47678 3.49160 3.49903 Alpha virt. eigenvalues -- 3.50375 3.52565 3.53845 3.55173 3.55480 Alpha virt. eigenvalues -- 3.56756 3.57536 3.58982 3.60318 3.61744 Alpha virt. eigenvalues -- 3.64789 3.65171 3.66769 3.68745 3.70396 Alpha virt. eigenvalues -- 3.71067 3.72157 3.72728 3.73815 3.74214 Alpha virt. eigenvalues -- 3.75176 3.76094 3.78136 3.79296 3.81274 Alpha virt. eigenvalues -- 3.82220 3.82518 3.84444 3.84925 3.86786 Alpha virt. eigenvalues -- 3.88694 3.90171 3.91095 3.92005 3.92752 Alpha virt. eigenvalues -- 3.94663 3.95899 3.96105 3.98729 4.00027 Alpha virt. eigenvalues -- 4.00739 4.01729 4.04295 4.06479 4.07763 Alpha virt. eigenvalues -- 4.08595 4.09283 4.09878 4.11753 4.12747 Alpha virt. eigenvalues -- 4.14127 4.14571 4.16382 4.17899 4.20123 Alpha virt. eigenvalues -- 4.20680 4.22847 4.24818 4.26265 4.27388 Alpha virt. eigenvalues -- 4.27876 4.30603 4.32681 4.33724 4.35035 Alpha virt. eigenvalues -- 4.36196 4.36980 4.39589 4.39744 4.42141 Alpha virt. eigenvalues -- 4.42400 4.43479 4.46434 4.47911 4.48358 Alpha virt. eigenvalues -- 4.52056 4.52495 4.53587 4.54854 4.57542 Alpha virt. eigenvalues -- 4.59108 4.60367 4.61028 4.62936 4.65253 Alpha virt. eigenvalues -- 4.65940 4.66706 4.68097 4.69638 4.70045 Alpha virt. eigenvalues -- 4.71514 4.72951 4.74276 4.76789 4.79418 Alpha virt. eigenvalues -- 4.80117 4.83719 4.85596 4.87628 4.87994 Alpha virt. eigenvalues -- 4.89671 4.90199 4.93483 4.94258 4.96496 Alpha virt. eigenvalues -- 4.97295 4.98575 5.02491 5.03487 5.04449 Alpha virt. eigenvalues -- 5.05219 5.07808 5.08118 5.10601 5.12416 Alpha virt. eigenvalues -- 5.12928 5.14986 5.17357 5.18555 5.20497 Alpha virt. eigenvalues -- 5.20752 5.22297 5.23625 5.24456 5.26200 Alpha virt. eigenvalues -- 5.27251 5.31451 5.32297 5.32517 5.36867 Alpha virt. eigenvalues -- 5.39351 5.41652 5.43657 5.45767 5.47270 Alpha virt. eigenvalues -- 5.47971 5.48616 5.53527 5.56769 5.60404 Alpha virt. eigenvalues -- 5.63232 5.63602 5.67697 5.70696 5.72399 Alpha virt. eigenvalues -- 5.78153 5.79507 5.87192 5.89559 5.91103 Alpha virt. eigenvalues -- 5.94278 5.95509 5.95677 5.97757 6.00114 Alpha virt. eigenvalues -- 6.01854 6.04270 6.06834 6.11435 6.13745 Alpha virt. eigenvalues -- 6.19577 6.21977 6.25032 6.28714 6.31721 Alpha virt. eigenvalues -- 6.33816 6.40930 6.46147 6.47591 6.49424 Alpha virt. eigenvalues -- 6.53753 6.54531 6.57015 6.60189 6.61357 Alpha virt. eigenvalues -- 6.62068 6.64602 6.67445 6.69823 6.70821 Alpha virt. eigenvalues -- 6.73010 6.75328 6.77302 6.80094 6.81034 Alpha virt. eigenvalues -- 6.88164 6.91538 6.93180 6.94770 6.98013 Alpha virt. eigenvalues -- 6.99487 6.99743 7.01031 7.05226 7.07030 Alpha virt. eigenvalues -- 7.12269 7.13529 7.14694 7.19823 7.22255 Alpha virt. eigenvalues -- 7.26842 7.32566 7.34534 7.38678 7.43820 Alpha virt. eigenvalues -- 7.50522 7.56117 7.64580 7.67444 7.72366 Alpha virt. eigenvalues -- 7.81802 7.92728 8.01424 8.23888 8.37921 Alpha virt. eigenvalues -- 8.42193 14.08709 15.10114 15.47329 15.85638 Alpha virt. eigenvalues -- 17.02006 17.58829 18.04632 18.63089 19.22372 Beta occ. eigenvalues -- -19.35110 -19.33587 -19.31432 -19.29300 -10.36595 Beta occ. eigenvalues -- -10.36067 -10.30315 -10.28933 -10.28887 -1.27058 Beta occ. eigenvalues -- -1.23211 -1.05374 -0.96324 -0.90080 -0.84872 Beta occ. eigenvalues -- -0.79404 -0.73216 -0.68764 -0.63172 -0.61902 Beta occ. eigenvalues -- -0.59543 -0.57965 -0.55088 -0.53632 -0.53248 Beta occ. eigenvalues -- -0.50132 -0.49134 -0.48811 -0.47052 -0.45701 Beta occ. eigenvalues -- -0.44404 -0.42623 -0.41792 -0.40998 -0.38624 Beta occ. eigenvalues -- -0.31998 Beta virt. eigenvalues -- -0.05340 0.02815 0.03246 0.03727 0.04263 Beta virt. eigenvalues -- 0.05294 0.05660 0.05858 0.06190 0.06734 Beta virt. eigenvalues -- 0.07640 0.08304 0.08906 0.10197 0.10895 Beta virt. eigenvalues -- 0.11307 0.11599 0.12105 0.12355 0.12581 Beta virt. eigenvalues -- 0.12878 0.13543 0.13746 0.14736 0.14941 Beta virt. eigenvalues -- 0.15115 0.15213 0.15596 0.16519 0.16985 Beta virt. eigenvalues -- 0.17812 0.18377 0.19020 0.19341 0.20383 Beta virt. eigenvalues -- 0.20614 0.21120 0.21658 0.21793 0.22657 Beta virt. eigenvalues -- 0.23730 0.24111 0.24694 0.24897 0.25451 Beta virt. eigenvalues -- 0.26144 0.26555 0.27038 0.27525 0.27869 Beta virt. eigenvalues -- 0.28341 0.28426 0.29241 0.29748 0.30018 Beta virt. eigenvalues -- 0.30741 0.31248 0.32258 0.32491 0.32951 Beta virt. eigenvalues -- 0.33370 0.33893 0.34472 0.34808 0.35410 Beta virt. eigenvalues -- 0.35853 0.36304 0.36900 0.37489 0.37773 Beta virt. eigenvalues -- 0.38344 0.38451 0.38981 0.39574 0.40199 Beta virt. eigenvalues -- 0.40538 0.41160 0.41389 0.42008 0.42160 Beta virt. eigenvalues -- 0.42624 0.43279 0.43901 0.44439 0.44922 Beta virt. eigenvalues -- 0.45232 0.45768 0.46075 0.46673 0.46858 Beta virt. eigenvalues -- 0.47328 0.48211 0.48711 0.49581 0.50277 Beta virt. eigenvalues -- 0.50411 0.50715 0.51327 0.52235 0.52979 Beta virt. eigenvalues -- 0.53716 0.54253 0.54712 0.55224 0.55895 Beta virt. eigenvalues -- 0.56110 0.56610 0.57181 0.57411 0.58330 Beta virt. eigenvalues -- 0.58989 0.59018 0.59810 0.60966 0.61366 Beta virt. eigenvalues -- 0.61942 0.62748 0.63129 0.63974 0.64063 Beta virt. eigenvalues -- 0.65867 0.66685 0.67063 0.68008 0.68871 Beta virt. eigenvalues -- 0.69557 0.70331 0.70999 0.71816 0.72774 Beta virt. eigenvalues -- 0.73828 0.74675 0.74887 0.75709 0.76320 Beta virt. eigenvalues -- 0.77092 0.77908 0.78315 0.78675 0.79557 Beta virt. eigenvalues -- 0.80177 0.80763 0.81374 0.81991 0.82244 Beta virt. eigenvalues -- 0.83977 0.84373 0.85173 0.85433 0.86172 Beta virt. eigenvalues -- 0.86868 0.87247 0.87568 0.88498 0.88682 Beta virt. eigenvalues -- 0.89469 0.90209 0.90379 0.91117 0.91448 Beta virt. eigenvalues -- 0.92131 0.93449 0.93601 0.93934 0.95079 Beta virt. eigenvalues -- 0.95535 0.96603 0.97167 0.97555 0.98386 Beta virt. eigenvalues -- 0.98891 0.99285 1.01070 1.01395 1.02153 Beta virt. eigenvalues -- 1.02380 1.02838 1.03115 1.03796 1.04166 Beta virt. eigenvalues -- 1.05277 1.05643 1.06837 1.07373 1.07900 Beta virt. eigenvalues -- 1.09505 1.10219 1.10531 1.11071 1.11465 Beta virt. eigenvalues -- 1.12707 1.13264 1.13835 1.14408 1.15230 Beta virt. eigenvalues -- 1.15591 1.16851 1.17377 1.17904 1.18703 Beta virt. eigenvalues -- 1.19379 1.19607 1.19803 1.20980 1.22039 Beta virt. eigenvalues -- 1.22838 1.23472 1.24312 1.25028 1.25429 Beta virt. eigenvalues -- 1.26970 1.28322 1.28819 1.29773 1.30181 Beta virt. eigenvalues -- 1.30432 1.31818 1.31973 1.33585 1.33770 Beta virt. eigenvalues -- 1.34902 1.35951 1.36896 1.37765 1.39431 Beta virt. eigenvalues -- 1.40379 1.41461 1.41633 1.41974 1.42806 Beta virt. eigenvalues -- 1.43345 1.44650 1.45376 1.45917 1.47123 Beta virt. eigenvalues -- 1.47562 1.48732 1.49465 1.50117 1.51020 Beta virt. eigenvalues -- 1.51724 1.52793 1.53182 1.54156 1.54338 Beta virt. eigenvalues -- 1.55604 1.56023 1.56476 1.57058 1.57887 Beta virt. eigenvalues -- 1.58098 1.59188 1.60100 1.60312 1.60661 Beta virt. eigenvalues -- 1.62031 1.62394 1.63141 1.63842 1.65109 Beta virt. eigenvalues -- 1.65195 1.65666 1.67896 1.68397 1.68662 Beta virt. eigenvalues -- 1.69694 1.70422 1.70649 1.71833 1.72617 Beta virt. eigenvalues -- 1.72998 1.74296 1.74942 1.75503 1.76089 Beta virt. eigenvalues -- 1.76990 1.77006 1.78548 1.79600 1.80755 Beta virt. eigenvalues -- 1.81468 1.82278 1.84441 1.84896 1.85975 Beta virt. eigenvalues -- 1.87201 1.87630 1.88320 1.89297 1.90292 Beta virt. eigenvalues -- 1.90642 1.91718 1.92782 1.93667 1.94845 Beta virt. eigenvalues -- 1.94944 1.96964 1.97957 1.99088 1.99359 Beta virt. eigenvalues -- 2.01105 2.01707 2.02965 2.05019 2.06052 Beta virt. eigenvalues -- 2.06578 2.07785 2.09318 2.10246 2.11199 Beta virt. eigenvalues -- 2.12231 2.13928 2.14723 2.15550 2.16681 Beta virt. eigenvalues -- 2.17467 2.18060 2.19004 2.19806 2.21456 Beta virt. eigenvalues -- 2.22057 2.23200 2.23835 2.25099 2.26003 Beta virt. eigenvalues -- 2.27108 2.27648 2.29309 2.31027 2.31507 Beta virt. eigenvalues -- 2.32456 2.34694 2.34953 2.36033 2.37485 Beta virt. eigenvalues -- 2.39125 2.39567 2.40232 2.41090 2.43873 Beta virt. eigenvalues -- 2.45655 2.47333 2.48328 2.49548 2.52866 Beta virt. eigenvalues -- 2.53845 2.54339 2.56216 2.57548 2.58924 Beta virt. eigenvalues -- 2.59612 2.61140 2.63365 2.65359 2.66527 Beta virt. eigenvalues -- 2.69572 2.70354 2.71523 2.73582 2.75186 Beta virt. eigenvalues -- 2.77033 2.78228 2.79219 2.81305 2.82196 Beta virt. eigenvalues -- 2.85523 2.87309 2.88263 2.89560 2.90481 Beta virt. eigenvalues -- 2.94724 2.97299 2.98019 2.99022 3.00289 Beta virt. eigenvalues -- 3.02874 3.05257 3.07321 3.12046 3.13879 Beta virt. eigenvalues -- 3.14970 3.16057 3.17304 3.20475 3.21717 Beta virt. eigenvalues -- 3.23726 3.24383 3.25353 3.26452 3.26758 Beta virt. eigenvalues -- 3.30468 3.31693 3.32811 3.33138 3.35345 Beta virt. eigenvalues -- 3.37428 3.38272 3.39851 3.41029 3.41698 Beta virt. eigenvalues -- 3.43421 3.45241 3.45974 3.47915 3.49458 Beta virt. eigenvalues -- 3.50070 3.50619 3.52797 3.54207 3.55607 Beta virt. eigenvalues -- 3.55742 3.56962 3.57831 3.59233 3.60588 Beta virt. eigenvalues -- 3.61960 3.64964 3.65461 3.67103 3.69010 Beta virt. eigenvalues -- 3.70715 3.71219 3.72375 3.72895 3.73973 Beta virt. eigenvalues -- 3.74496 3.75369 3.76318 3.78298 3.79559 Beta virt. eigenvalues -- 3.81461 3.82518 3.82806 3.84689 3.85422 Beta virt. eigenvalues -- 3.87006 3.88865 3.90550 3.91222 3.92204 Beta virt. eigenvalues -- 3.93070 3.94949 3.96169 3.96296 3.99439 Beta virt. eigenvalues -- 4.00451 4.01042 4.01836 4.04695 4.06632 Beta virt. eigenvalues -- 4.08085 4.08954 4.09513 4.10261 4.11950 Beta virt. eigenvalues -- 4.12914 4.14368 4.14811 4.16550 4.18233 Beta virt. eigenvalues -- 4.20404 4.20971 4.23180 4.25021 4.26448 Beta virt. eigenvalues -- 4.27742 4.28156 4.30883 4.32902 4.34077 Beta virt. eigenvalues -- 4.35381 4.36508 4.37498 4.39967 4.40311 Beta virt. eigenvalues -- 4.42409 4.42896 4.43842 4.46739 4.48051 Beta virt. eigenvalues -- 4.48584 4.52408 4.52715 4.53923 4.54971 Beta virt. eigenvalues -- 4.57729 4.59284 4.60549 4.61178 4.63062 Beta virt. eigenvalues -- 4.65352 4.66112 4.66856 4.68395 4.69808 Beta virt. eigenvalues -- 4.70181 4.71692 4.73130 4.74364 4.77089 Beta virt. eigenvalues -- 4.79794 4.80130 4.83822 4.85921 4.87847 Beta virt. eigenvalues -- 4.88197 4.89772 4.90264 4.93768 4.94403 Beta virt. eigenvalues -- 4.96557 4.97451 4.98736 5.02687 5.03894 Beta virt. eigenvalues -- 5.04716 5.05269 5.07860 5.08374 5.10751 Beta virt. eigenvalues -- 5.12541 5.13076 5.15084 5.17635 5.18625 Beta virt. eigenvalues -- 5.20710 5.20863 5.22391 5.23852 5.24603 Beta virt. eigenvalues -- 5.26427 5.27381 5.31544 5.32445 5.32636 Beta virt. eigenvalues -- 5.37045 5.39478 5.41789 5.43939 5.45910 Beta virt. eigenvalues -- 5.47380 5.48309 5.48754 5.53688 5.56879 Beta virt. eigenvalues -- 5.60627 5.63346 5.63811 5.68299 5.70969 Beta virt. eigenvalues -- 5.72678 5.78405 5.79709 5.87374 5.89651 Beta virt. eigenvalues -- 5.92285 5.94386 5.95673 5.95765 5.97864 Beta virt. eigenvalues -- 6.00400 6.01973 6.04581 6.06999 6.11725 Beta virt. eigenvalues -- 6.14459 6.19783 6.22878 6.25742 6.29165 Beta virt. eigenvalues -- 6.31882 6.34083 6.41331 6.46391 6.48003 Beta virt. eigenvalues -- 6.49732 6.54192 6.54802 6.57647 6.60849 Beta virt. eigenvalues -- 6.61779 6.63273 6.65230 6.68170 6.70423 Beta virt. eigenvalues -- 6.71174 6.73849 6.75748 6.78695 6.80790 Beta virt. eigenvalues -- 6.81389 6.88807 6.91760 6.94576 6.94923 Beta virt. eigenvalues -- 6.98654 7.00177 7.01006 7.01667 7.05666 Beta virt. eigenvalues -- 7.08739 7.13547 7.14467 7.15825 7.21192 Beta virt. eigenvalues -- 7.23137 7.27669 7.33778 7.35630 7.39263 Beta virt. eigenvalues -- 7.44768 7.51271 7.57624 7.65061 7.69496 Beta virt. eigenvalues -- 7.72772 7.82162 7.93727 8.03238 8.24003 Beta virt. eigenvalues -- 8.38218 8.42639 14.10183 15.10332 15.47496 Beta virt. eigenvalues -- 15.85965 17.02336 17.58951 18.04859 18.63157 Beta virt. eigenvalues -- 19.22741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.009946 0.330096 0.465041 0.380082 -0.170948 -0.074313 2 H 0.330096 0.356670 -0.007320 -0.023851 0.008922 -0.017343 3 H 0.465041 -0.007320 0.400790 0.006605 -0.051024 -0.023355 4 H 0.380082 -0.023851 0.006605 0.419867 0.008252 0.007241 5 C -0.170948 0.008922 -0.051024 0.008252 6.106833 0.431566 6 H -0.074313 -0.017343 -0.023355 0.007241 0.431566 0.556145 7 C -0.003490 0.036875 -0.016487 -0.046003 -0.491701 -0.152831 8 H 0.023803 0.002853 -0.001866 -0.002897 -0.122207 0.002030 9 C -0.024889 -0.006656 0.002821 -0.005270 -0.061776 0.015322 10 H -0.006887 0.001258 0.000072 -0.000338 -0.008943 -0.005176 11 H -0.000830 -0.002110 0.000187 -0.000150 0.020060 0.002515 12 C -0.002534 0.008747 -0.000161 0.000073 -0.059912 -0.008145 13 H 0.001793 0.001085 0.000315 -0.000389 -0.010836 -0.003072 14 H 0.001832 0.000812 -0.000032 0.000374 -0.010690 -0.003311 15 H -0.013241 -0.003498 -0.000814 -0.001619 0.020423 0.003571 16 O 0.050224 -0.000387 0.015419 0.007738 -0.283106 -0.093701 17 O -0.018976 -0.001077 -0.001676 -0.000546 0.038277 0.048494 18 H -0.001876 0.000264 -0.000149 -0.000981 -0.002385 0.000345 19 O 0.017862 0.010549 -0.001762 0.021619 0.047981 0.018461 20 O -0.007785 -0.005772 -0.000157 -0.002675 0.028691 0.004899 7 8 9 10 11 12 1 C -0.003490 0.023803 -0.024889 -0.006887 -0.000830 -0.002534 2 H 0.036875 0.002853 -0.006656 0.001258 -0.002110 0.008747 3 H -0.016487 -0.001866 0.002821 0.000072 0.000187 -0.000161 4 H -0.046003 -0.002897 -0.005270 -0.000338 -0.000150 0.000073 5 C -0.491701 -0.122207 -0.061776 -0.008943 0.020060 -0.059912 6 H -0.152831 0.002030 0.015322 -0.005176 0.002515 -0.008145 7 C 6.651392 0.286173 -0.298854 0.012574 -0.094573 0.075527 8 H 0.286173 0.490095 -0.034786 -0.037190 -0.018845 0.014941 9 C -0.298854 -0.034786 5.858946 0.354694 0.471993 -0.014997 10 H 0.012574 -0.037190 0.354694 0.594348 -0.091659 -0.042920 11 H -0.094573 -0.018845 0.471993 -0.091659 0.549094 -0.061401 12 C 0.075527 0.014941 -0.014997 -0.042920 -0.061401 5.870881 13 H -0.028201 -0.002644 0.029294 0.009804 -0.002772 0.354839 14 H 0.001668 0.000641 -0.073783 -0.006102 -0.014897 0.491205 15 H -0.024846 0.000085 0.041312 -0.024349 0.017969 0.309902 16 O 0.165556 0.003493 -0.010352 -0.000330 -0.000398 0.004820 17 O -0.215171 -0.004399 0.044287 0.005033 0.003403 -0.003327 18 H -0.016044 0.018935 0.012275 -0.001334 -0.001288 -0.003242 19 O -0.384871 -0.002076 0.071168 -0.010254 0.014675 0.009674 20 O -0.135190 -0.003336 -0.042167 0.011517 -0.032656 0.007131 13 14 15 16 17 18 1 C 0.001793 0.001832 -0.013241 0.050224 -0.018976 -0.001876 2 H 0.001085 0.000812 -0.003498 -0.000387 -0.001077 0.000264 3 H 0.000315 -0.000032 -0.000814 0.015419 -0.001676 -0.000149 4 H -0.000389 0.000374 -0.001619 0.007738 -0.000546 -0.000981 5 C -0.010836 -0.010690 0.020423 -0.283106 0.038277 -0.002385 6 H -0.003072 -0.003311 0.003571 -0.093701 0.048494 0.000345 7 C -0.028201 0.001668 -0.024846 0.165556 -0.215171 -0.016044 8 H -0.002644 0.000641 0.000085 0.003493 -0.004399 0.018935 9 C 0.029294 -0.073783 0.041312 -0.010352 0.044287 0.012275 10 H 0.009804 -0.006102 -0.024349 -0.000330 0.005033 -0.001334 11 H -0.002772 -0.014897 0.017969 -0.000398 0.003403 -0.001288 12 C 0.354839 0.491205 0.309902 0.004820 -0.003327 -0.003242 13 H 0.353493 -0.004005 0.006498 0.001087 -0.000479 -0.000232 14 H -0.004005 0.439592 -0.041181 0.000366 0.000063 0.000085 15 H 0.006498 -0.041181 0.415729 -0.000032 -0.000317 -0.000314 16 O 0.001087 0.000366 -0.000032 8.894002 -0.211934 -0.001085 17 O -0.000479 0.000063 -0.000317 -0.211934 8.820473 -0.001224 18 H -0.000232 0.000085 -0.000314 -0.001085 -0.001224 0.655797 19 O 0.020517 0.001741 0.000585 -0.022859 0.011661 0.053277 20 O 0.003637 0.000934 -0.003037 0.002662 0.006491 0.147791 19 20 1 C 0.017862 -0.007785 2 H 0.010549 -0.005772 3 H -0.001762 -0.000157 4 H 0.021619 -0.002675 5 C 0.047981 0.028691 6 H 0.018461 0.004899 7 C -0.384871 -0.135190 8 H -0.002076 -0.003336 9 C 0.071168 -0.042167 10 H -0.010254 0.011517 11 H 0.014675 -0.032656 12 C 0.009674 0.007131 13 H 0.020517 0.003637 14 H 0.001741 0.000934 15 H 0.000585 -0.003037 16 O -0.022859 0.002662 17 O 0.011661 0.006491 18 H 0.053277 0.147791 19 O 8.915105 -0.280779 20 O -0.280779 8.599280 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014993 -0.013024 0.009161 0.000813 -0.006537 0.004121 2 H -0.013024 0.016074 -0.005887 -0.006156 0.006436 -0.003893 3 H 0.009161 -0.005887 0.004387 0.002893 -0.007001 0.001500 4 H 0.000813 -0.006156 0.002893 0.001547 0.003659 0.002557 5 C -0.006537 0.006436 -0.007001 0.003659 0.005249 0.000534 6 H 0.004121 -0.003893 0.001500 0.002557 0.000534 0.011249 7 C -0.019615 0.007752 -0.004952 -0.009346 -0.068920 -0.041527 8 H -0.002560 -0.000464 0.000102 -0.000794 -0.006310 -0.003877 9 C 0.006159 -0.002077 0.000294 0.001706 0.022851 0.009617 10 H 0.000097 0.000578 -0.000075 -0.000288 -0.000643 -0.003242 11 H 0.000709 -0.000429 0.000040 0.000322 0.005206 0.003032 12 C -0.001020 -0.000404 0.000073 -0.000549 0.001705 -0.001485 13 H -0.000585 0.000679 -0.000103 -0.000233 0.000519 -0.000470 14 H -0.000036 -0.000141 0.000015 0.000028 0.000055 0.000235 15 H -0.001229 0.001864 -0.000365 -0.000373 -0.000413 -0.001406 16 O 0.003047 0.000042 0.000901 -0.000886 -0.004473 0.000183 17 O 0.002063 -0.001414 0.000154 0.002057 0.029494 0.011841 18 H -0.000073 0.000069 -0.000001 -0.000119 -0.000844 -0.000166 19 O 0.004652 -0.000080 0.000829 0.000898 0.011177 0.003625 20 O 0.000997 -0.001073 0.000141 0.001065 0.005633 0.001388 7 8 9 10 11 12 1 C -0.019615 -0.002560 0.006159 0.000097 0.000709 -0.001020 2 H 0.007752 -0.000464 -0.002077 0.000578 -0.000429 -0.000404 3 H -0.004952 0.000102 0.000294 -0.000075 0.000040 0.000073 4 H -0.009346 -0.000794 0.001706 -0.000288 0.000322 -0.000549 5 C -0.068920 -0.006310 0.022851 -0.000643 0.005206 0.001705 6 H -0.041527 -0.003877 0.009617 -0.003242 0.003032 -0.001485 7 C 1.025778 0.037375 -0.129423 0.025128 -0.062516 0.011087 8 H 0.037375 -0.077048 0.006542 0.003108 -0.000306 -0.002615 9 C -0.129423 0.006542 0.025871 -0.019485 0.032231 -0.006658 10 H 0.025128 0.003108 -0.019485 0.002981 -0.008995 0.003700 11 H -0.062516 -0.000306 0.032231 -0.008995 0.035423 -0.005439 12 C 0.011087 -0.002615 -0.006658 0.003700 -0.005439 0.040320 13 H 0.004060 -0.000182 -0.004050 0.002033 -0.004179 -0.002888 14 H 0.000009 0.000062 -0.000998 -0.000974 0.000814 0.005204 15 H 0.000672 -0.000736 -0.000876 0.002200 -0.001999 -0.003407 16 O 0.017161 0.001561 -0.002391 0.000364 -0.000954 0.000158 17 O -0.149118 -0.057469 0.015894 -0.003689 0.005167 -0.000591 18 H 0.008861 0.000236 -0.002317 0.000161 -0.000932 0.000212 19 O -0.088696 -0.000165 -0.000255 -0.000491 -0.000893 0.001720 20 O -0.039243 -0.000527 0.014658 -0.001573 0.007374 -0.001918 13 14 15 16 17 18 1 C -0.000585 -0.000036 -0.001229 0.003047 0.002063 -0.000073 2 H 0.000679 -0.000141 0.001864 0.000042 -0.001414 0.000069 3 H -0.000103 0.000015 -0.000365 0.000901 0.000154 -0.000001 4 H -0.000233 0.000028 -0.000373 -0.000886 0.002057 -0.000119 5 C 0.000519 0.000055 -0.000413 -0.004473 0.029494 -0.000844 6 H -0.000470 0.000235 -0.001406 0.000183 0.011841 -0.000166 7 C 0.004060 0.000009 0.000672 0.017161 -0.149118 0.008861 8 H -0.000182 0.000062 -0.000736 0.001561 -0.057469 0.000236 9 C -0.004050 -0.000998 -0.000876 -0.002391 0.015894 -0.002317 10 H 0.002033 -0.000974 0.002200 0.000364 -0.003689 0.000161 11 H -0.004179 0.000814 -0.001999 -0.000954 0.005167 -0.000932 12 C -0.002888 0.005204 -0.003407 0.000158 -0.000591 0.000212 13 H 0.001950 -0.002783 0.003249 0.000029 -0.000308 0.000113 14 H -0.002783 0.003829 -0.001866 -0.000012 0.000126 -0.000027 15 H 0.003249 -0.001866 0.004215 0.000080 -0.000199 0.000034 16 O 0.000029 -0.000012 0.000080 0.064344 -0.034900 0.000530 17 O -0.000308 0.000126 -0.000199 -0.034900 0.608411 -0.001651 18 H 0.000113 -0.000027 0.000034 0.000530 -0.001651 0.003010 19 O 0.001132 -0.000357 0.001383 -0.005729 0.016952 0.000634 20 O -0.001501 0.000215 -0.000749 -0.001927 0.004864 -0.003325 19 20 1 C 0.004652 0.000997 2 H -0.000080 -0.001073 3 H 0.000829 0.000141 4 H 0.000898 0.001065 5 C 0.011177 0.005633 6 H 0.003625 0.001388 7 C -0.088696 -0.039243 8 H -0.000165 -0.000527 9 C -0.000255 0.014658 10 H -0.000491 -0.001573 11 H -0.000893 0.007374 12 C 0.001720 -0.001918 13 H 0.001132 -0.001501 14 H -0.000357 0.000215 15 H 0.001383 -0.000749 16 O -0.005729 -0.001927 17 O 0.016952 0.004864 18 H 0.000634 -0.003325 19 O 0.161356 -0.012591 20 O -0.012591 0.021614 Mulliken charges and spin densities: 1 2 1 C -0.954908 0.002132 2 H 0.309886 -0.001548 3 H 0.213552 0.002106 4 H 0.232868 -0.001200 5 C 0.562525 -0.002622 6 H 0.290659 -0.006184 7 C 0.678497 0.524524 8 H 0.387199 -0.104068 9 C -0.328581 -0.032708 10 H 0.246183 0.000892 11 H 0.241686 0.003676 12 C -0.951100 0.037204 13 H 0.270268 -0.003520 14 H 0.214689 0.003399 15 H 0.297174 0.000081 16 O -0.521178 0.037127 17 O -0.519054 0.447684 18 H 0.141384 0.004405 19 O -0.512273 0.095099 20 O -0.299475 -0.006478 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.198602 0.001489 5 C 0.853184 -0.008806 7 C 0.678497 0.524524 9 C 0.159288 -0.028140 12 C -0.168969 0.037163 16 O -0.521178 0.037127 17 O -0.131856 0.343615 19 O -0.512273 0.095099 20 O -0.158091 -0.002072 Electronic spatial extent (au): = 1274.4123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5609 Y= 1.0563 Z= 0.2691 Tot= 2.7832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4089 YY= -47.9476 ZZ= -55.5566 XY= -3.8105 XZ= -4.3072 YZ= -2.1568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1045 YY= 7.3568 ZZ= -0.2523 XY= -3.8105 XZ= -4.3072 YZ= -2.1568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0142 YYY= -33.0697 ZZZ= 4.0711 XYY= 3.7336 XXY= 6.4597 XXZ= 2.6546 XZZ= 1.0838 YZZ= -3.2263 YYZ= 9.1649 XYZ= 1.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.7620 YYYY= -406.8465 ZZZZ= -326.4105 XXXY= -14.0276 XXXZ= -6.2633 YYYX= -35.8311 YYYZ= -30.1226 ZZZX= 4.1080 ZZZY= -10.0017 XXYY= -212.1294 XXZZ= -191.5958 YYZZ= -127.1296 XXYZ= -4.7501 YYXZ= 5.0939 ZZXY= -5.5812 N-N= 5.146875444716D+02 E-N=-2.196186310803D+03 KE= 4.949793078576D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00067 0.75254 0.26853 0.25102 2 H(1) 0.00016 0.73539 0.26240 0.24530 3 H(1) 0.00073 3.24663 1.15848 1.08296 4 H(1) -0.00018 -0.80463 -0.28711 -0.26840 5 C(13) -0.01535 -17.25093 -6.15556 -5.75429 6 H(1) 0.00150 6.71212 2.39505 2.23892 7 C(13) 0.04897 55.05297 19.64427 18.36370 8 H(1) -0.01592 -71.14150 -25.38505 -23.73025 9 C(13) 0.00155 1.73880 0.62045 0.58000 10 H(1) 0.00055 2.47906 0.88459 0.82693 11 H(1) 0.00342 15.30749 5.46209 5.10603 12 C(13) 0.02159 24.27131 8.66061 8.09604 13 H(1) -0.00058 -2.60897 -0.93094 -0.87026 14 H(1) 0.00155 6.91500 2.46745 2.30660 15 H(1) -0.00048 -2.15123 -0.76761 -0.71757 16 O(17) 0.04373 -26.51154 -9.45998 -8.84330 17 O(17) 0.04131 -25.04432 -8.93644 -8.35389 18 H(1) 0.00131 5.84567 2.08588 1.94991 19 O(17) 0.01945 -11.79280 -4.20796 -3.93365 20 O(17) 0.02536 -15.37078 -5.48467 -5.12714 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003546 -0.001015 0.004561 2 Atom -0.002780 0.003355 -0.000575 3 Atom -0.000930 0.001421 -0.000491 4 Atom -0.001871 -0.001769 0.003640 5 Atom 0.034914 -0.016523 -0.018391 6 Atom -0.002339 0.009507 -0.007168 7 Atom -0.184688 0.279848 -0.095160 8 Atom 0.116753 -0.060979 -0.055774 9 Atom 0.013704 0.000260 -0.013965 10 Atom -0.002885 -0.002963 0.005848 11 Atom 0.009955 -0.006755 -0.003200 12 Atom 0.005559 0.011268 -0.016826 13 Atom 0.002498 -0.002002 -0.000496 14 Atom 0.002330 -0.001580 -0.000750 15 Atom -0.001313 0.006457 -0.005144 16 Atom -0.031571 0.108592 -0.077021 17 Atom 1.611841 -0.892311 -0.719529 18 Atom -0.002039 0.004639 -0.002600 19 Atom 0.163292 -0.008532 -0.154760 20 Atom -0.035219 0.037857 -0.002638 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003180 -0.005251 0.007584 2 Atom -0.000182 0.000247 0.004892 3 Atom -0.002127 -0.000823 0.002906 4 Atom -0.001744 -0.002156 0.003783 5 Atom 0.003038 0.000556 0.008780 6 Atom -0.002476 0.002180 -0.003101 7 Atom 0.252234 0.152528 0.352015 8 Atom 0.065852 0.081902 0.042031 9 Atom 0.022713 -0.011712 -0.006866 10 Atom 0.004740 -0.005700 -0.006823 11 Atom -0.002278 -0.007300 0.001515 12 Atom 0.032793 0.014244 0.015638 13 Atom 0.004848 0.003665 0.000216 14 Atom 0.003643 -0.003070 -0.000437 15 Atom 0.002569 -0.000405 0.001147 16 Atom -0.161390 0.119843 -0.198527 17 Atom -0.531067 0.856433 -0.168234 18 Atom -0.004907 0.001944 -0.003477 19 Atom 0.346353 0.254244 0.205251 20 Atom -0.002405 -0.009497 0.019023 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.877 -0.313 -0.292 0.4866 -0.5966 0.6382 1 C(13) Bbb -0.0057 -0.765 -0.273 -0.255 0.7950 0.6052 -0.0405 Bcc 0.0122 1.641 0.586 0.548 -0.3621 0.5270 0.7688 Baa -0.0040 -2.114 -0.754 -0.705 -0.2512 -0.5423 0.8017 2 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.9679 -0.1396 0.2088 Bcc 0.0067 3.554 1.268 1.186 -0.0013 0.8285 0.5600 Baa -0.0029 -1.535 -0.548 -0.512 0.4341 0.6420 -0.6320 3 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.8155 0.0180 0.5785 Bcc 0.0044 2.368 0.845 0.790 -0.3827 0.7665 0.5157 Baa -0.0040 -2.112 -0.753 -0.704 0.3927 0.8629 -0.3182 4 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.8657 -0.2300 0.4446 Bcc 0.0065 3.453 1.232 1.152 -0.3105 0.4500 0.8373 Baa -0.0263 -3.533 -1.261 -1.179 0.0266 -0.6714 0.7407 5 C(13) Bbb -0.0088 -1.179 -0.421 -0.393 -0.0599 0.7385 0.6716 Bcc 0.0351 4.712 1.681 1.572 0.9979 0.0622 0.0206 Baa -0.0083 -4.406 -1.572 -1.470 -0.2970 0.1239 0.9468 6 H(1) Bbb -0.0024 -1.295 -0.462 -0.432 0.9305 0.2600 0.2578 Bcc 0.0107 5.701 2.034 1.902 -0.2143 0.9576 -0.1925 Baa -0.3066 -41.138 -14.679 -13.722 -0.0724 -0.4903 0.8686 7 C(13) Bbb -0.2951 -39.601 -14.131 -13.209 0.9336 -0.3398 -0.1140 Bcc 0.6017 80.739 28.810 26.932 0.3510 0.8026 0.4823 Baa -0.1012 -54.012 -19.273 -18.016 -0.0904 -0.6447 0.7591 8 H(1) Bbb -0.0733 -39.111 -13.956 -13.046 -0.4733 0.6984 0.5368 Bcc 0.1745 93.122 33.228 31.062 0.8762 0.3107 0.3683 Baa -0.0188 -2.517 -0.898 -0.840 0.5182 -0.3349 0.7870 9 C(13) Bbb -0.0157 -2.104 -0.751 -0.702 -0.3586 0.7503 0.5554 Bcc 0.0344 4.621 1.649 1.541 0.7764 0.5700 -0.2688 Baa -0.0078 -4.156 -1.483 -1.386 -0.5926 0.7917 0.1484 10 H(1) Bbb -0.0051 -2.743 -0.979 -0.915 0.6874 0.4010 0.6055 Bcc 0.0129 6.899 2.462 2.301 -0.4199 -0.4609 0.7819 Baa -0.0073 -3.918 -1.398 -1.307 -0.0779 0.8842 -0.4606 11 H(1) Bbb -0.0062 -3.318 -1.184 -1.107 0.4194 0.4482 0.7894 Bcc 0.0136 7.236 2.582 2.414 0.9044 -0.1317 -0.4058 Baa -0.0245 -3.289 -1.174 -1.097 0.7181 -0.6917 0.0768 12 C(13) Bbb -0.0237 -3.180 -1.135 -1.061 -0.2678 -0.1728 0.9479 Bcc 0.0482 6.469 2.308 2.158 0.6424 0.7012 0.3093 Baa -0.0058 -3.105 -1.108 -1.036 -0.5843 0.7207 0.3730 13 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 -0.1267 -0.5350 0.8353 Bcc 0.0070 3.741 1.335 1.248 0.8016 0.4408 0.4040 Baa -0.0043 -2.298 -0.820 -0.767 -0.5774 0.7052 -0.4115 14 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 0.1132 0.5682 0.8150 Bcc 0.0058 3.089 1.102 1.030 0.8086 0.4240 -0.4079 Baa -0.0054 -2.869 -1.024 -0.957 0.1816 -0.1338 0.9742 15 H(1) Bbb -0.0019 -1.030 -0.367 -0.344 0.9423 -0.2597 -0.2113 Bcc 0.0073 3.899 1.391 1.301 0.2813 0.9564 0.0790 Baa -0.2059 14.897 5.316 4.969 -0.1708 0.4618 0.8704 16 O(17) Bbb -0.1366 9.886 3.528 3.298 0.8645 0.4941 -0.0925 Bcc 0.3425 -24.784 -8.843 -8.267 -0.4727 0.7366 -0.4836 Baa -1.0055 72.755 25.961 24.268 0.3500 0.6712 -0.6535 17 O(17) Bbb -0.9945 71.958 25.677 24.003 -0.0815 0.7168 0.6925 Bcc 1.9999 -144.713 -51.637 -48.271 0.9332 -0.1891 0.3056 Baa -0.0046 -2.480 -0.885 -0.827 0.8959 0.4254 -0.1282 18 H(1) Bbb -0.0040 -2.133 -0.761 -0.712 -0.0353 0.3558 0.9339 Bcc 0.0086 4.613 1.646 1.539 -0.4429 0.8321 -0.3338 Baa -0.3011 21.787 7.774 7.267 -0.1851 -0.4081 0.8940 19 O(17) Bbb -0.2785 20.152 7.191 6.722 -0.6708 0.7173 0.1885 Bcc 0.5796 -41.939 -14.965 -13.989 0.7182 0.5648 0.4065 Baa -0.0379 2.742 0.978 0.915 0.9592 -0.0398 0.2799 20 O(17) Bbb -0.0079 0.573 0.204 0.191 -0.2735 -0.3814 0.8830 Bcc 0.0458 -3.314 -1.183 -1.106 -0.0716 0.9236 0.3767 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\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,-1.1086255773,1.4889616154,1.2470861306\H,-0.2591317998, 2.165344996,1.3264118674\H,-2.0228349607,2.0803108825,1.2501922035\H,- 1.1103161042,0.8297543964,2.1117643055\C,-1.0227162723,0.6947864698,-0 .0361994182\H,-1.0452354215,1.3528596014,-0.911759342\C,0.2019495524,- 0.2248637692,-0.2299357654\H,-0.5786313795,-1.035771571,-0.9084147784\ C,1.3428054332,0.246448244,-1.0900032712\H,0.9239344523,0.5285111071,- 2.056779501\H,2.0218663651,-0.5860774351,-1.2640967445\C,2.1072759719, 1.4227526122,-0.4786792948\H,2.4942016266,1.164345741,0.5062286062\H,2 .9488275552,1.696054552,-1.1137019484\H,1.4688583136,2.3007130604,-0.3 754739845\O,-2.1240826854,-0.1970252043,-0.0890485817\O,-1.8238813484, -1.0435981206,-1.1546641037\H,1.1004322851,-2.5345525709,1.019930059\O ,0.5241336183,-0.7665211645,0.9961876193\O,1.5780983755,-1.7123434425, 0.8637589421\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8112511\S2=0. 759761\S2-1=0.\S2A=0.750047\RMSD=5.240e-09\RMSF=1.044e-05\Dipole=1.003 5918,0.4257637,0.1028876\Quadrupole=-5.1990969,5.3531144,-0.1540175,-2 .9743398,-3.1575556,-1.7622451\PG=C01 [X(C5H11O4)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 6 days 4 hours 24 minutes 17.9 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:23:13 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.1086255773,1.4889616154,1.2470861306 H,0,-0.2591317998,2.165344996,1.3264118674 H,0,-2.0228349607,2.0803108825,1.2501922035 H,0,-1.1103161042,0.8297543964,2.1117643055 C,0,-1.0227162723,0.6947864698,-0.0361994182 H,0,-1.0452354215,1.3528596014,-0.911759342 C,0,0.2019495524,-0.2248637692,-0.2299357654 H,0,-0.5786313795,-1.035771571,-0.9084147784 C,0,1.3428054332,0.246448244,-1.0900032712 H,0,0.9239344523,0.5285111071,-2.056779501 H,0,2.0218663651,-0.5860774351,-1.2640967445 C,0,2.1072759719,1.4227526122,-0.4786792948 H,0,2.4942016266,1.164345741,0.5062286062 H,0,2.9488275552,1.696054552,-1.1137019484 H,0,1.4688583136,2.3007130604,-0.3754739845 O,0,-2.1240826854,-0.1970252043,-0.0890485817 O,0,-1.8238813484,-1.0435981206,-1.1546641037 H,0,1.1004322851,-2.5345525709,1.019930059 O,0,0.5241336183,-0.7665211645,0.9961876193 O,0,1.5780983755,-1.7123434425,0.8637589421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5116 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5437 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4181 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3142 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5045 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3786 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2694 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5303 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3937 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9636 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5122 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6577 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1147 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0085 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6025 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8973 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.207 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6858 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.5357 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.894 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.3904 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.6978 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.7754 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.1239 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.9295 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3994 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.8259 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.0206 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.3617 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2483 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.9622 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.0326 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.196 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.313 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.889 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.8731 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.2413 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.3603 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1953 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2638 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.7902 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.0755 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.3959 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.5879 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.6604 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.0826 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.2831 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 178.5395 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.2161 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.4182 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -62.1618 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.6182 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.0161 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 58.2403 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 147.5563 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -100.2544 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 36.3708 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -87.4035 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 24.7859 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 161.411 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 27.7287 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 139.918 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -83.4568 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.1411 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 69.3601 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -43.2596 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -5.1432 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -125.4886 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 103.2077 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -53.88 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -169.6018 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 67.9216 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 45.3143 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -70.4074 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 167.1159 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 173.299 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 57.5773 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -64.8994 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 175.1311 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 80.5756 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -47.2029 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -19.936 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.5597 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.3481 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -63.0561 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 177.6219 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -62.5897 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 57.0061 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -64.3983 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 55.3902 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 174.9859 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.5932 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -108.9321 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 -1.108626 1.488962 1.247086 2 1 0 -0.259132 2.165345 1.326412 3 1 0 -2.022835 2.080311 1.250192 4 1 0 -1.110316 0.829754 2.111764 5 6 0 -1.022716 0.694786 -0.036199 6 1 0 -1.045235 1.352860 -0.911759 7 6 0 0.201950 -0.224864 -0.229936 8 1 0 -0.578631 -1.035772 -0.908415 9 6 0 1.342805 0.246448 -1.090003 10 1 0 0.923934 0.528511 -2.056780 11 1 0 2.021866 -0.586077 -1.264097 12 6 0 2.107276 1.422753 -0.478679 13 1 0 2.494202 1.164346 0.506229 14 1 0 2.948828 1.696055 -1.113702 15 1 0 1.468858 2.300713 -0.375474 16 8 0 -2.124083 -0.197025 -0.089049 17 8 0 -1.823881 -1.043598 -1.154664 18 1 0 1.100432 -2.534553 1.019930 19 8 0 0.524134 -0.766521 0.996188 20 8 0 1.578098 -1.712343 0.863759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 H 1.088799 1.767396 0.000000 4 H 1.087302 1.767794 1.771691 0.000000 5 C 1.511594 2.145300 2.138859 2.153982 0.000000 6 H 2.164060 2.507489 2.481717 3.069132 1.095524 7 C 2.614651 2.889275 3.529062 2.884063 1.543728 8 H 3.361749 3.917101 4.056511 3.589479 1.988166 9 C 3.607678 3.476698 4.490780 4.075459 2.628156 10 H 3.996160 3.940159 4.693356 4.648191 2.810665 11 H 4.517943 4.414070 5.458103 4.817840 3.523894 12 C 3.650298 3.067521 4.525395 4.173122 3.243852 13 H 3.692507 3.042293 4.668629 3.960081 3.589349 14 H 4.698844 4.057757 5.518431 5.256497 4.235175 15 H 3.151994 2.429134 3.857887 3.873269 2.983631 16 O 2.378857 3.326013 2.643875 2.631649 1.418143 17 O 3.562844 4.347585 3.947369 3.832516 2.216937 18 H 4.595672 4.902181 5.577166 4.171100 4.006470 19 O 2.795721 3.052604 3.828318 2.542446 2.365161 20 O 4.196877 4.315777 5.244071 3.904786 3.656287 6 7 8 9 10 6 H 0.000000 7 C 2.123574 0.000000 8 H 2.433781 1.314234 0.000000 9 C 2.637926 1.504461 2.317106 0.000000 10 H 2.422447 2.103852 2.454267 1.090719 0.000000 11 H 3.645646 2.124161 2.662954 1.088362 1.753884 12 C 3.182887 2.531162 3.666485 1.530302 2.165725 13 H 3.817570 2.779615 4.035348 2.171683 3.072301 14 H 4.013864 3.466455 4.466317 2.163614 2.520465 15 H 2.739835 2.829272 3.950743 2.178634 2.502884 16 O 2.059832 2.330461 1.939917 3.635642 3.699835 17 O 2.531462 2.372644 1.269389 3.419986 3.291782 18 H 4.842240 2.775626 2.963800 3.499218 4.345072 19 O 3.254989 1.378613 2.217227 2.459375 3.340293 20 O 4.407926 2.302727 2.872252 2.776583 3.738837 11 12 13 14 15 11 H 0.000000 12 C 2.158605 0.000000 13 H 2.533996 1.089279 0.000000 14 H 2.467793 1.089108 1.764532 0.000000 15 H 3.070672 1.090432 1.766369 1.760938 0.000000 16 O 4.326776 4.547515 4.851416 5.510724 4.385198 17 O 3.874413 4.689759 5.126346 5.503283 4.757488 18 H 3.140442 4.349693 3.986017 5.085960 5.046056 19 O 2.717471 3.078066 2.801691 4.049081 3.490256 20 O 2.448096 3.451231 3.040134 4.172101 4.201459 16 17 18 19 20 16 O 0.000000 17 O 1.393680 0.000000 18 H 4.134170 3.937438 0.000000 19 O 2.918067 3.196265 1.859736 0.000000 20 O 4.112198 4.011822 0.963630 1.422308 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 -1.093731 1.471927 1.270862 2 1 0 -0.238412 2.139785 1.359297 3 1 0 -2.003145 2.070272 1.291667 4 1 0 -1.095770 0.794819 2.121595 5 6 0 -1.021498 0.704104 -0.029194 6 1 0 -1.043739 1.380496 -0.890687 7 6 0 0.194642 -0.220922 -0.249254 8 1 0 -0.596260 -1.011288 -0.939912 9 6 0 1.334314 0.259259 -1.105979 10 1 0 0.912210 0.564767 -2.064187 11 1 0 2.005685 -0.574773 -1.301383 12 6 0 2.111648 1.416461 -0.474743 13 1 0 2.502101 1.134475 0.502273 14 1 0 2.951728 1.696336 -1.108851 15 1 0 1.480878 2.297078 -0.349501 16 8 0 -2.130252 -0.177697 -0.094175 17 8 0 -1.842916 -1.004145 -1.178962 18 1 0 1.081716 -2.563251 0.946863 19 8 0 0.519463 -0.790620 0.963392 20 8 0 1.565050 -1.741748 0.805080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119225 1.2452385 1.0881287 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6998617325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6875444716 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts046.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 = 0.7598 S= 0.5049 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) = -497.811251132 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.87444527D+02 **** Warning!!: The largest beta MO coefficient is 0.77085422D+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= 8.72D+01 3.35D+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= 1.36D+01 4.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D+00 1.56D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-02 1.57D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.86D-04 1.77D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.89D-06 1.89D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.75D-08 2.42D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.99D-10 2.32D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-11 2.60D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-13 3.24D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 90.52 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 -- -19.35408 -19.33599 -19.31577 -19.30463 -10.37222 Alpha occ. eigenvalues -- -10.36055 -10.30317 -10.28994 -10.28892 -1.27555 Alpha occ. eigenvalues -- -1.24502 -1.05911 -0.98230 -0.90701 -0.85411 Alpha occ. eigenvalues -- -0.80258 -0.73492 -0.69251 -0.64227 -0.63404 Alpha occ. eigenvalues -- -0.60355 -0.58794 -0.55613 -0.54034 -0.53539 Alpha occ. eigenvalues -- -0.50841 -0.50275 -0.49270 -0.47380 -0.46339 Alpha occ. eigenvalues -- -0.45191 -0.44321 -0.43234 -0.41265 -0.40206 Alpha occ. eigenvalues -- -0.33845 -0.31194 Alpha virt. eigenvalues -- 0.02761 0.03186 0.03691 0.04205 0.05252 Alpha virt. eigenvalues -- 0.05625 0.05822 0.06158 0.06673 0.07583 Alpha virt. eigenvalues -- 0.08156 0.08765 0.10035 0.10809 0.11240 Alpha virt. eigenvalues -- 0.11555 0.12059 0.12273 0.12518 0.12825 Alpha virt. eigenvalues -- 0.13458 0.13652 0.14312 0.14879 0.15081 Alpha virt. eigenvalues -- 0.15121 0.15515 0.16472 0.16912 0.17766 Alpha virt. eigenvalues -- 0.18321 0.18924 0.19238 0.20212 0.20528 Alpha virt. eigenvalues -- 0.20921 0.21307 0.21489 0.22507 0.23499 Alpha virt. eigenvalues -- 0.23956 0.24527 0.24757 0.25279 0.25896 Alpha virt. eigenvalues -- 0.26294 0.26912 0.27351 0.27723 0.28213 Alpha virt. eigenvalues -- 0.28343 0.29097 0.29519 0.29811 0.30588 Alpha virt. eigenvalues -- 0.30921 0.32189 0.32230 0.32826 0.33108 Alpha virt. eigenvalues -- 0.33767 0.34304 0.34738 0.35323 0.35773 Alpha virt. eigenvalues -- 0.36252 0.36669 0.37402 0.37582 0.38130 Alpha virt. eigenvalues -- 0.38357 0.38848 0.39346 0.40094 0.40367 Alpha virt. eigenvalues -- 0.41084 0.41291 0.41920 0.42061 0.42555 Alpha virt. eigenvalues -- 0.43169 0.43803 0.44286 0.44794 0.45137 Alpha virt. eigenvalues -- 0.45668 0.45933 0.46644 0.46763 0.47216 Alpha virt. eigenvalues -- 0.48144 0.48599 0.49404 0.50196 0.50334 Alpha virt. eigenvalues -- 0.50640 0.51225 0.52092 0.52730 0.53587 Alpha virt. eigenvalues -- 0.54160 0.54502 0.55159 0.55803 0.56035 Alpha virt. eigenvalues -- 0.56479 0.57075 0.57312 0.58231 0.58838 Alpha virt. eigenvalues -- 0.58941 0.59688 0.60900 0.61297 0.61764 Alpha virt. eigenvalues -- 0.62703 0.63000 0.63851 0.63992 0.65835 Alpha virt. eigenvalues -- 0.66604 0.66984 0.67968 0.68797 0.69440 Alpha virt. eigenvalues -- 0.70109 0.70959 0.71663 0.72538 0.73716 Alpha virt. eigenvalues -- 0.74598 0.74788 0.75641 0.76263 0.76935 Alpha virt. eigenvalues -- 0.77729 0.78270 0.78578 0.79464 0.80078 Alpha virt. eigenvalues -- 0.80714 0.81228 0.81908 0.82171 0.83901 Alpha virt. eigenvalues -- 0.84302 0.85113 0.85342 0.86057 0.86811 Alpha virt. eigenvalues -- 0.87172 0.87540 0.88404 0.88622 0.89341 Alpha virt. eigenvalues -- 0.90006 0.90308 0.91007 0.91378 0.92100 Alpha virt. eigenvalues -- 0.93362 0.93497 0.93847 0.94928 0.95459 Alpha virt. eigenvalues -- 0.96545 0.97084 0.97350 0.98364 0.98801 Alpha virt. eigenvalues -- 0.99178 1.00993 1.01204 1.02029 1.02302 Alpha virt. eigenvalues -- 1.02663 1.02902 1.03697 1.04119 1.05162 Alpha virt. eigenvalues -- 1.05595 1.06765 1.07290 1.07823 1.09375 Alpha virt. eigenvalues -- 1.10146 1.10444 1.11006 1.11337 1.12597 Alpha virt. eigenvalues -- 1.13178 1.13678 1.14313 1.15179 1.15541 Alpha virt. eigenvalues -- 1.16801 1.17280 1.17822 1.18617 1.19217 Alpha virt. eigenvalues -- 1.19566 1.19703 1.20767 1.21950 1.22728 Alpha virt. eigenvalues -- 1.23421 1.24248 1.24975 1.25336 1.26884 Alpha virt. eigenvalues -- 1.28227 1.28771 1.29667 1.30072 1.30384 Alpha virt. eigenvalues -- 1.31635 1.31817 1.33501 1.33670 1.34783 Alpha virt. eigenvalues -- 1.35921 1.36861 1.37643 1.39343 1.40301 Alpha virt. eigenvalues -- 1.41379 1.41579 1.41901 1.42666 1.43257 Alpha virt. eigenvalues -- 1.44569 1.45281 1.45823 1.46981 1.47433 Alpha virt. eigenvalues -- 1.48585 1.49331 1.50009 1.50892 1.51608 Alpha virt. eigenvalues -- 1.52698 1.53111 1.53961 1.54080 1.55524 Alpha virt. eigenvalues -- 1.55955 1.56393 1.56905 1.57736 1.58015 Alpha virt. eigenvalues -- 1.59078 1.60007 1.60189 1.60585 1.61909 Alpha virt. eigenvalues -- 1.62344 1.63097 1.63728 1.65020 1.65120 Alpha virt. eigenvalues -- 1.65589 1.67694 1.68287 1.68538 1.69593 Alpha virt. eigenvalues -- 1.70157 1.70531 1.71763 1.72457 1.72864 Alpha virt. eigenvalues -- 1.74229 1.74801 1.75309 1.75932 1.76735 Alpha virt. eigenvalues -- 1.76860 1.78417 1.79492 1.80575 1.81178 Alpha virt. eigenvalues -- 1.82123 1.84278 1.84767 1.85850 1.87104 Alpha virt. eigenvalues -- 1.87457 1.88124 1.89164 1.90136 1.90376 Alpha virt. eigenvalues -- 1.91545 1.92624 1.93530 1.94444 1.94794 Alpha virt. eigenvalues -- 1.96702 1.97744 1.98945 1.99200 2.00763 Alpha virt. eigenvalues -- 2.01540 2.02764 2.04825 2.05839 2.06409 Alpha virt. eigenvalues -- 2.07628 2.09212 2.10162 2.11005 2.12068 Alpha virt. eigenvalues -- 2.13668 2.14610 2.15319 2.16538 2.17365 Alpha virt. eigenvalues -- 2.17909 2.18734 2.19678 2.21189 2.21846 Alpha virt. eigenvalues -- 2.22970 2.23736 2.24936 2.25779 2.26845 Alpha virt. eigenvalues -- 2.27369 2.29069 2.30776 2.31316 2.32316 Alpha virt. eigenvalues -- 2.34453 2.34745 2.35820 2.37193 2.38729 Alpha virt. eigenvalues -- 2.39327 2.39936 2.40842 2.43510 2.45469 Alpha virt. eigenvalues -- 2.47031 2.47911 2.49285 2.52599 2.53585 Alpha virt. eigenvalues -- 2.54167 2.55886 2.57325 2.58450 2.59380 Alpha virt. eigenvalues -- 2.60858 2.63136 2.65113 2.66044 2.69370 Alpha virt. eigenvalues -- 2.70125 2.71262 2.73371 2.74984 2.76797 Alpha virt. eigenvalues -- 2.77981 2.78931 2.81073 2.81982 2.85304 Alpha virt. eigenvalues -- 2.87108 2.87957 2.89216 2.90162 2.94415 Alpha virt. eigenvalues -- 2.96552 2.97624 2.98469 2.99978 3.02616 Alpha virt. eigenvalues -- 3.04942 3.07003 3.11776 3.13706 3.14561 Alpha virt. eigenvalues -- 3.15572 3.17117 3.20263 3.21398 3.23534 Alpha virt. eigenvalues -- 3.24176 3.24875 3.26260 3.26468 3.30231 Alpha virt. eigenvalues -- 3.31298 3.32451 3.32792 3.35074 3.37156 Alpha virt. eigenvalues -- 3.38065 3.39542 3.40766 3.41509 3.43136 Alpha virt. eigenvalues -- 3.45119 3.45830 3.47678 3.49160 3.49903 Alpha virt. eigenvalues -- 3.50375 3.52565 3.53845 3.55173 3.55480 Alpha virt. eigenvalues -- 3.56756 3.57536 3.58982 3.60318 3.61744 Alpha virt. eigenvalues -- 3.64789 3.65171 3.66769 3.68745 3.70396 Alpha virt. eigenvalues -- 3.71067 3.72157 3.72728 3.73815 3.74214 Alpha virt. eigenvalues -- 3.75176 3.76094 3.78136 3.79296 3.81274 Alpha virt. eigenvalues -- 3.82220 3.82518 3.84444 3.84925 3.86786 Alpha virt. eigenvalues -- 3.88694 3.90171 3.91095 3.92005 3.92752 Alpha virt. eigenvalues -- 3.94663 3.95899 3.96105 3.98729 4.00027 Alpha virt. eigenvalues -- 4.00739 4.01729 4.04295 4.06479 4.07763 Alpha virt. eigenvalues -- 4.08595 4.09283 4.09878 4.11753 4.12747 Alpha virt. eigenvalues -- 4.14127 4.14571 4.16382 4.17899 4.20123 Alpha virt. eigenvalues -- 4.20680 4.22847 4.24818 4.26265 4.27388 Alpha virt. eigenvalues -- 4.27876 4.30603 4.32681 4.33724 4.35035 Alpha virt. eigenvalues -- 4.36196 4.36980 4.39589 4.39744 4.42141 Alpha virt. eigenvalues -- 4.42400 4.43479 4.46434 4.47911 4.48358 Alpha virt. eigenvalues -- 4.52056 4.52495 4.53587 4.54854 4.57542 Alpha virt. eigenvalues -- 4.59108 4.60367 4.61028 4.62936 4.65253 Alpha virt. eigenvalues -- 4.65940 4.66706 4.68097 4.69638 4.70045 Alpha virt. eigenvalues -- 4.71514 4.72951 4.74276 4.76789 4.79418 Alpha virt. eigenvalues -- 4.80117 4.83719 4.85596 4.87628 4.87994 Alpha virt. eigenvalues -- 4.89671 4.90199 4.93483 4.94258 4.96496 Alpha virt. eigenvalues -- 4.97295 4.98575 5.02491 5.03487 5.04449 Alpha virt. eigenvalues -- 5.05219 5.07808 5.08118 5.10601 5.12416 Alpha virt. eigenvalues -- 5.12928 5.14986 5.17357 5.18555 5.20497 Alpha virt. eigenvalues -- 5.20752 5.22297 5.23625 5.24456 5.26200 Alpha virt. eigenvalues -- 5.27251 5.31451 5.32297 5.32517 5.36867 Alpha virt. eigenvalues -- 5.39351 5.41652 5.43657 5.45767 5.47270 Alpha virt. eigenvalues -- 5.47971 5.48616 5.53527 5.56769 5.60404 Alpha virt. eigenvalues -- 5.63232 5.63602 5.67697 5.70696 5.72399 Alpha virt. eigenvalues -- 5.78153 5.79507 5.87192 5.89559 5.91103 Alpha virt. eigenvalues -- 5.94278 5.95509 5.95677 5.97757 6.00114 Alpha virt. eigenvalues -- 6.01854 6.04270 6.06834 6.11435 6.13745 Alpha virt. eigenvalues -- 6.19577 6.21977 6.25032 6.28714 6.31721 Alpha virt. eigenvalues -- 6.33816 6.40930 6.46147 6.47591 6.49424 Alpha virt. eigenvalues -- 6.53753 6.54531 6.57015 6.60189 6.61357 Alpha virt. eigenvalues -- 6.62068 6.64602 6.67445 6.69823 6.70821 Alpha virt. eigenvalues -- 6.73010 6.75328 6.77302 6.80094 6.81034 Alpha virt. eigenvalues -- 6.88164 6.91538 6.93180 6.94770 6.98013 Alpha virt. eigenvalues -- 6.99487 6.99743 7.01031 7.05226 7.07030 Alpha virt. eigenvalues -- 7.12269 7.13529 7.14694 7.19823 7.22255 Alpha virt. eigenvalues -- 7.26842 7.32566 7.34534 7.38678 7.43820 Alpha virt. eigenvalues -- 7.50522 7.56117 7.64580 7.67444 7.72366 Alpha virt. eigenvalues -- 7.81802 7.92728 8.01424 8.23888 8.37921 Alpha virt. eigenvalues -- 8.42193 14.08709 15.10114 15.47329 15.85638 Alpha virt. eigenvalues -- 17.02006 17.58829 18.04632 18.63089 19.22372 Beta occ. eigenvalues -- -19.35110 -19.33587 -19.31432 -19.29300 -10.36595 Beta occ. eigenvalues -- -10.36067 -10.30315 -10.28933 -10.28887 -1.27058 Beta occ. eigenvalues -- -1.23211 -1.05374 -0.96324 -0.90080 -0.84872 Beta occ. eigenvalues -- -0.79404 -0.73216 -0.68764 -0.63172 -0.61902 Beta occ. eigenvalues -- -0.59543 -0.57965 -0.55088 -0.53632 -0.53248 Beta occ. eigenvalues -- -0.50132 -0.49134 -0.48811 -0.47052 -0.45701 Beta occ. eigenvalues -- -0.44404 -0.42623 -0.41792 -0.40998 -0.38624 Beta occ. eigenvalues -- -0.31998 Beta virt. eigenvalues -- -0.05340 0.02815 0.03246 0.03727 0.04263 Beta virt. eigenvalues -- 0.05294 0.05660 0.05858 0.06190 0.06734 Beta virt. eigenvalues -- 0.07640 0.08304 0.08906 0.10197 0.10895 Beta virt. eigenvalues -- 0.11307 0.11599 0.12105 0.12355 0.12581 Beta virt. eigenvalues -- 0.12878 0.13543 0.13746 0.14736 0.14941 Beta virt. eigenvalues -- 0.15115 0.15213 0.15596 0.16519 0.16985 Beta virt. eigenvalues -- 0.17812 0.18377 0.19020 0.19341 0.20383 Beta virt. eigenvalues -- 0.20614 0.21120 0.21658 0.21793 0.22657 Beta virt. eigenvalues -- 0.23730 0.24111 0.24694 0.24897 0.25451 Beta virt. eigenvalues -- 0.26144 0.26555 0.27038 0.27525 0.27869 Beta virt. eigenvalues -- 0.28341 0.28426 0.29241 0.29748 0.30018 Beta virt. eigenvalues -- 0.30741 0.31248 0.32258 0.32491 0.32951 Beta virt. eigenvalues -- 0.33370 0.33893 0.34472 0.34808 0.35410 Beta virt. eigenvalues -- 0.35853 0.36304 0.36900 0.37489 0.37773 Beta virt. eigenvalues -- 0.38344 0.38451 0.38981 0.39574 0.40199 Beta virt. eigenvalues -- 0.40538 0.41160 0.41389 0.42008 0.42160 Beta virt. eigenvalues -- 0.42624 0.43279 0.43901 0.44439 0.44922 Beta virt. eigenvalues -- 0.45232 0.45768 0.46075 0.46673 0.46858 Beta virt. eigenvalues -- 0.47328 0.48211 0.48711 0.49581 0.50277 Beta virt. eigenvalues -- 0.50411 0.50715 0.51327 0.52235 0.52979 Beta virt. eigenvalues -- 0.53716 0.54253 0.54712 0.55224 0.55895 Beta virt. eigenvalues -- 0.56110 0.56610 0.57181 0.57411 0.58330 Beta virt. eigenvalues -- 0.58989 0.59018 0.59810 0.60966 0.61366 Beta virt. eigenvalues -- 0.61942 0.62748 0.63129 0.63974 0.64063 Beta virt. eigenvalues -- 0.65867 0.66685 0.67063 0.68008 0.68871 Beta virt. eigenvalues -- 0.69557 0.70331 0.70999 0.71816 0.72774 Beta virt. eigenvalues -- 0.73828 0.74675 0.74887 0.75709 0.76320 Beta virt. eigenvalues -- 0.77092 0.77908 0.78315 0.78675 0.79557 Beta virt. eigenvalues -- 0.80177 0.80763 0.81374 0.81991 0.82244 Beta virt. eigenvalues -- 0.83977 0.84373 0.85173 0.85433 0.86172 Beta virt. eigenvalues -- 0.86868 0.87247 0.87568 0.88498 0.88682 Beta virt. eigenvalues -- 0.89469 0.90209 0.90379 0.91117 0.91448 Beta virt. eigenvalues -- 0.92131 0.93449 0.93601 0.93934 0.95079 Beta virt. eigenvalues -- 0.95535 0.96603 0.97167 0.97555 0.98386 Beta virt. eigenvalues -- 0.98891 0.99285 1.01070 1.01395 1.02153 Beta virt. eigenvalues -- 1.02380 1.02838 1.03115 1.03796 1.04166 Beta virt. eigenvalues -- 1.05277 1.05643 1.06837 1.07373 1.07900 Beta virt. eigenvalues -- 1.09505 1.10219 1.10531 1.11071 1.11465 Beta virt. eigenvalues -- 1.12707 1.13264 1.13835 1.14408 1.15230 Beta virt. eigenvalues -- 1.15591 1.16851 1.17377 1.17904 1.18703 Beta virt. eigenvalues -- 1.19379 1.19607 1.19803 1.20980 1.22039 Beta virt. eigenvalues -- 1.22838 1.23472 1.24312 1.25028 1.25429 Beta virt. eigenvalues -- 1.26970 1.28322 1.28819 1.29773 1.30181 Beta virt. eigenvalues -- 1.30432 1.31818 1.31973 1.33585 1.33770 Beta virt. eigenvalues -- 1.34902 1.35951 1.36896 1.37765 1.39431 Beta virt. eigenvalues -- 1.40379 1.41461 1.41633 1.41974 1.42806 Beta virt. eigenvalues -- 1.43345 1.44650 1.45376 1.45917 1.47123 Beta virt. eigenvalues -- 1.47562 1.48732 1.49465 1.50117 1.51020 Beta virt. eigenvalues -- 1.51724 1.52793 1.53182 1.54156 1.54338 Beta virt. eigenvalues -- 1.55604 1.56023 1.56476 1.57058 1.57887 Beta virt. eigenvalues -- 1.58098 1.59188 1.60100 1.60312 1.60661 Beta virt. eigenvalues -- 1.62031 1.62394 1.63141 1.63842 1.65109 Beta virt. eigenvalues -- 1.65195 1.65666 1.67896 1.68397 1.68662 Beta virt. eigenvalues -- 1.69694 1.70422 1.70649 1.71833 1.72617 Beta virt. eigenvalues -- 1.72998 1.74296 1.74942 1.75503 1.76089 Beta virt. eigenvalues -- 1.76990 1.77006 1.78548 1.79600 1.80755 Beta virt. eigenvalues -- 1.81468 1.82278 1.84441 1.84896 1.85975 Beta virt. eigenvalues -- 1.87201 1.87630 1.88320 1.89297 1.90292 Beta virt. eigenvalues -- 1.90642 1.91718 1.92782 1.93667 1.94845 Beta virt. eigenvalues -- 1.94944 1.96964 1.97957 1.99088 1.99359 Beta virt. eigenvalues -- 2.01105 2.01707 2.02965 2.05019 2.06052 Beta virt. eigenvalues -- 2.06578 2.07785 2.09318 2.10246 2.11199 Beta virt. eigenvalues -- 2.12231 2.13928 2.14723 2.15550 2.16681 Beta virt. eigenvalues -- 2.17467 2.18060 2.19004 2.19806 2.21456 Beta virt. eigenvalues -- 2.22057 2.23200 2.23835 2.25099 2.26003 Beta virt. eigenvalues -- 2.27108 2.27648 2.29309 2.31027 2.31507 Beta virt. eigenvalues -- 2.32456 2.34694 2.34953 2.36033 2.37485 Beta virt. eigenvalues -- 2.39125 2.39567 2.40232 2.41090 2.43873 Beta virt. eigenvalues -- 2.45655 2.47333 2.48328 2.49548 2.52866 Beta virt. eigenvalues -- 2.53845 2.54339 2.56216 2.57548 2.58924 Beta virt. eigenvalues -- 2.59612 2.61140 2.63365 2.65359 2.66527 Beta virt. eigenvalues -- 2.69572 2.70354 2.71523 2.73582 2.75186 Beta virt. eigenvalues -- 2.77033 2.78228 2.79219 2.81305 2.82196 Beta virt. eigenvalues -- 2.85523 2.87309 2.88263 2.89560 2.90481 Beta virt. eigenvalues -- 2.94724 2.97299 2.98019 2.99022 3.00289 Beta virt. eigenvalues -- 3.02874 3.05257 3.07321 3.12046 3.13879 Beta virt. eigenvalues -- 3.14970 3.16057 3.17304 3.20475 3.21717 Beta virt. eigenvalues -- 3.23726 3.24383 3.25353 3.26452 3.26758 Beta virt. eigenvalues -- 3.30468 3.31693 3.32811 3.33138 3.35345 Beta virt. eigenvalues -- 3.37428 3.38272 3.39851 3.41029 3.41698 Beta virt. eigenvalues -- 3.43421 3.45241 3.45974 3.47915 3.49458 Beta virt. eigenvalues -- 3.50070 3.50619 3.52797 3.54207 3.55607 Beta virt. eigenvalues -- 3.55742 3.56962 3.57831 3.59233 3.60588 Beta virt. eigenvalues -- 3.61960 3.64964 3.65461 3.67103 3.69010 Beta virt. eigenvalues -- 3.70715 3.71219 3.72375 3.72895 3.73973 Beta virt. eigenvalues -- 3.74496 3.75369 3.76318 3.78298 3.79559 Beta virt. eigenvalues -- 3.81461 3.82518 3.82806 3.84689 3.85422 Beta virt. eigenvalues -- 3.87006 3.88865 3.90550 3.91222 3.92204 Beta virt. eigenvalues -- 3.93070 3.94949 3.96169 3.96296 3.99439 Beta virt. eigenvalues -- 4.00451 4.01042 4.01836 4.04695 4.06632 Beta virt. eigenvalues -- 4.08085 4.08954 4.09513 4.10261 4.11950 Beta virt. eigenvalues -- 4.12914 4.14368 4.14811 4.16550 4.18233 Beta virt. eigenvalues -- 4.20404 4.20971 4.23180 4.25021 4.26448 Beta virt. eigenvalues -- 4.27742 4.28156 4.30883 4.32902 4.34077 Beta virt. eigenvalues -- 4.35381 4.36508 4.37498 4.39967 4.40311 Beta virt. eigenvalues -- 4.42409 4.42896 4.43842 4.46739 4.48051 Beta virt. eigenvalues -- 4.48584 4.52408 4.52715 4.53923 4.54971 Beta virt. eigenvalues -- 4.57729 4.59284 4.60549 4.61178 4.63062 Beta virt. eigenvalues -- 4.65352 4.66112 4.66856 4.68395 4.69808 Beta virt. eigenvalues -- 4.70181 4.71692 4.73130 4.74364 4.77089 Beta virt. eigenvalues -- 4.79794 4.80130 4.83822 4.85921 4.87847 Beta virt. eigenvalues -- 4.88197 4.89772 4.90264 4.93768 4.94403 Beta virt. eigenvalues -- 4.96557 4.97451 4.98736 5.02687 5.03894 Beta virt. eigenvalues -- 5.04716 5.05269 5.07860 5.08374 5.10751 Beta virt. eigenvalues -- 5.12541 5.13076 5.15084 5.17635 5.18625 Beta virt. eigenvalues -- 5.20710 5.20863 5.22391 5.23852 5.24603 Beta virt. eigenvalues -- 5.26427 5.27381 5.31544 5.32445 5.32636 Beta virt. eigenvalues -- 5.37045 5.39478 5.41789 5.43939 5.45910 Beta virt. eigenvalues -- 5.47380 5.48309 5.48754 5.53688 5.56879 Beta virt. eigenvalues -- 5.60627 5.63346 5.63811 5.68299 5.70969 Beta virt. eigenvalues -- 5.72678 5.78405 5.79709 5.87374 5.89651 Beta virt. eigenvalues -- 5.92285 5.94386 5.95673 5.95765 5.97864 Beta virt. eigenvalues -- 6.00400 6.01973 6.04581 6.06999 6.11725 Beta virt. eigenvalues -- 6.14459 6.19783 6.22878 6.25742 6.29165 Beta virt. eigenvalues -- 6.31882 6.34083 6.41331 6.46391 6.48003 Beta virt. eigenvalues -- 6.49732 6.54192 6.54802 6.57647 6.60849 Beta virt. eigenvalues -- 6.61779 6.63273 6.65230 6.68170 6.70423 Beta virt. eigenvalues -- 6.71174 6.73849 6.75748 6.78695 6.80790 Beta virt. eigenvalues -- 6.81389 6.88807 6.91760 6.94576 6.94923 Beta virt. eigenvalues -- 6.98654 7.00177 7.01006 7.01667 7.05666 Beta virt. eigenvalues -- 7.08739 7.13547 7.14467 7.15825 7.21192 Beta virt. eigenvalues -- 7.23137 7.27669 7.33778 7.35630 7.39263 Beta virt. eigenvalues -- 7.44768 7.51271 7.57624 7.65061 7.69496 Beta virt. eigenvalues -- 7.72772 7.82162 7.93727 8.03238 8.24003 Beta virt. eigenvalues -- 8.38218 8.42639 14.10183 15.10332 15.47496 Beta virt. eigenvalues -- 15.85965 17.02336 17.58951 18.04859 18.63157 Beta virt. eigenvalues -- 19.22741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.009946 0.330096 0.465041 0.380082 -0.170948 -0.074313 2 H 0.330096 0.356670 -0.007320 -0.023851 0.008922 -0.017343 3 H 0.465041 -0.007320 0.400790 0.006605 -0.051024 -0.023355 4 H 0.380082 -0.023851 0.006605 0.419867 0.008252 0.007241 5 C -0.170948 0.008922 -0.051024 0.008252 6.106834 0.431566 6 H -0.074313 -0.017343 -0.023355 0.007241 0.431566 0.556145 7 C -0.003490 0.036875 -0.016487 -0.046003 -0.491701 -0.152831 8 H 0.023803 0.002853 -0.001866 -0.002897 -0.122207 0.002030 9 C -0.024889 -0.006656 0.002821 -0.005270 -0.061776 0.015322 10 H -0.006887 0.001258 0.000072 -0.000338 -0.008943 -0.005176 11 H -0.000830 -0.002110 0.000187 -0.000150 0.020060 0.002515 12 C -0.002534 0.008747 -0.000161 0.000073 -0.059912 -0.008145 13 H 0.001793 0.001085 0.000315 -0.000389 -0.010836 -0.003072 14 H 0.001832 0.000812 -0.000032 0.000374 -0.010690 -0.003311 15 H -0.013241 -0.003498 -0.000814 -0.001619 0.020423 0.003571 16 O 0.050224 -0.000387 0.015419 0.007738 -0.283106 -0.093701 17 O -0.018976 -0.001077 -0.001676 -0.000546 0.038277 0.048494 18 H -0.001876 0.000264 -0.000149 -0.000981 -0.002385 0.000345 19 O 0.017862 0.010549 -0.001762 0.021619 0.047981 0.018461 20 O -0.007785 -0.005772 -0.000157 -0.002675 0.028691 0.004899 7 8 9 10 11 12 1 C -0.003490 0.023803 -0.024889 -0.006887 -0.000830 -0.002534 2 H 0.036875 0.002853 -0.006656 0.001258 -0.002110 0.008747 3 H -0.016487 -0.001866 0.002821 0.000072 0.000187 -0.000161 4 H -0.046003 -0.002897 -0.005270 -0.000338 -0.000150 0.000073 5 C -0.491701 -0.122207 -0.061776 -0.008943 0.020060 -0.059912 6 H -0.152831 0.002030 0.015322 -0.005176 0.002515 -0.008145 7 C 6.651393 0.286173 -0.298854 0.012574 -0.094573 0.075527 8 H 0.286173 0.490095 -0.034786 -0.037190 -0.018845 0.014941 9 C -0.298854 -0.034786 5.858946 0.354694 0.471993 -0.014997 10 H 0.012574 -0.037190 0.354694 0.594348 -0.091659 -0.042920 11 H -0.094573 -0.018845 0.471993 -0.091659 0.549094 -0.061401 12 C 0.075527 0.014941 -0.014997 -0.042920 -0.061401 5.870881 13 H -0.028201 -0.002644 0.029294 0.009804 -0.002772 0.354839 14 H 0.001668 0.000641 -0.073783 -0.006102 -0.014897 0.491205 15 H -0.024846 0.000085 0.041312 -0.024349 0.017969 0.309902 16 O 0.165556 0.003493 -0.010352 -0.000330 -0.000398 0.004820 17 O -0.215171 -0.004398 0.044287 0.005033 0.003403 -0.003327 18 H -0.016044 0.018935 0.012275 -0.001334 -0.001288 -0.003242 19 O -0.384871 -0.002076 0.071168 -0.010254 0.014675 0.009674 20 O -0.135190 -0.003336 -0.042167 0.011517 -0.032656 0.007131 13 14 15 16 17 18 1 C 0.001793 0.001832 -0.013241 0.050224 -0.018976 -0.001876 2 H 0.001085 0.000812 -0.003498 -0.000387 -0.001077 0.000264 3 H 0.000315 -0.000032 -0.000814 0.015419 -0.001676 -0.000149 4 H -0.000389 0.000374 -0.001619 0.007738 -0.000546 -0.000981 5 C -0.010836 -0.010690 0.020423 -0.283106 0.038277 -0.002385 6 H -0.003072 -0.003311 0.003571 -0.093701 0.048494 0.000345 7 C -0.028201 0.001668 -0.024846 0.165556 -0.215171 -0.016044 8 H -0.002644 0.000641 0.000085 0.003493 -0.004398 0.018935 9 C 0.029294 -0.073783 0.041312 -0.010352 0.044287 0.012275 10 H 0.009804 -0.006102 -0.024349 -0.000330 0.005033 -0.001334 11 H -0.002772 -0.014897 0.017969 -0.000398 0.003403 -0.001288 12 C 0.354839 0.491205 0.309902 0.004820 -0.003327 -0.003242 13 H 0.353493 -0.004005 0.006498 0.001087 -0.000479 -0.000232 14 H -0.004005 0.439592 -0.041181 0.000366 0.000063 0.000085 15 H 0.006498 -0.041181 0.415729 -0.000032 -0.000317 -0.000314 16 O 0.001087 0.000366 -0.000032 8.894002 -0.211934 -0.001085 17 O -0.000479 0.000063 -0.000317 -0.211934 8.820473 -0.001224 18 H -0.000232 0.000085 -0.000314 -0.001085 -0.001224 0.655797 19 O 0.020517 0.001741 0.000585 -0.022859 0.011661 0.053277 20 O 0.003637 0.000934 -0.003037 0.002662 0.006491 0.147791 19 20 1 C 0.017862 -0.007785 2 H 0.010549 -0.005772 3 H -0.001762 -0.000157 4 H 0.021619 -0.002675 5 C 0.047981 0.028691 6 H 0.018461 0.004899 7 C -0.384871 -0.135190 8 H -0.002076 -0.003336 9 C 0.071168 -0.042167 10 H -0.010254 0.011517 11 H 0.014675 -0.032656 12 C 0.009674 0.007131 13 H 0.020517 0.003637 14 H 0.001741 0.000934 15 H 0.000585 -0.003037 16 O -0.022859 0.002662 17 O 0.011661 0.006491 18 H 0.053277 0.147791 19 O 8.915105 -0.280779 20 O -0.280779 8.599280 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014993 -0.013024 0.009161 0.000813 -0.006537 0.004121 2 H -0.013024 0.016074 -0.005887 -0.006156 0.006436 -0.003893 3 H 0.009161 -0.005887 0.004387 0.002893 -0.007001 0.001500 4 H 0.000813 -0.006156 0.002893 0.001547 0.003659 0.002557 5 C -0.006537 0.006436 -0.007001 0.003659 0.005249 0.000534 6 H 0.004121 -0.003893 0.001500 0.002557 0.000534 0.011249 7 C -0.019615 0.007752 -0.004952 -0.009346 -0.068920 -0.041527 8 H -0.002560 -0.000464 0.000102 -0.000794 -0.006310 -0.003877 9 C 0.006159 -0.002077 0.000294 0.001706 0.022852 0.009617 10 H 0.000097 0.000578 -0.000075 -0.000288 -0.000643 -0.003242 11 H 0.000709 -0.000429 0.000040 0.000322 0.005206 0.003032 12 C -0.001020 -0.000404 0.000073 -0.000549 0.001705 -0.001485 13 H -0.000585 0.000679 -0.000103 -0.000233 0.000519 -0.000470 14 H -0.000036 -0.000141 0.000015 0.000028 0.000055 0.000235 15 H -0.001229 0.001864 -0.000365 -0.000373 -0.000413 -0.001406 16 O 0.003047 0.000042 0.000901 -0.000886 -0.004473 0.000183 17 O 0.002063 -0.001414 0.000154 0.002057 0.029494 0.011841 18 H -0.000073 0.000069 -0.000001 -0.000119 -0.000844 -0.000166 19 O 0.004652 -0.000080 0.000829 0.000898 0.011177 0.003625 20 O 0.000997 -0.001073 0.000141 0.001065 0.005633 0.001388 7 8 9 10 11 12 1 C -0.019615 -0.002560 0.006159 0.000097 0.000709 -0.001020 2 H 0.007752 -0.000464 -0.002077 0.000578 -0.000429 -0.000404 3 H -0.004952 0.000102 0.000294 -0.000075 0.000040 0.000073 4 H -0.009346 -0.000794 0.001706 -0.000288 0.000322 -0.000549 5 C -0.068920 -0.006310 0.022852 -0.000643 0.005206 0.001705 6 H -0.041527 -0.003877 0.009617 -0.003242 0.003032 -0.001485 7 C 1.025778 0.037375 -0.129423 0.025128 -0.062516 0.011087 8 H 0.037375 -0.077048 0.006542 0.003108 -0.000306 -0.002615 9 C -0.129423 0.006542 0.025871 -0.019485 0.032231 -0.006658 10 H 0.025128 0.003108 -0.019485 0.002981 -0.008995 0.003700 11 H -0.062516 -0.000306 0.032231 -0.008995 0.035423 -0.005439 12 C 0.011087 -0.002615 -0.006658 0.003700 -0.005439 0.040320 13 H 0.004060 -0.000182 -0.004050 0.002033 -0.004179 -0.002888 14 H 0.000009 0.000062 -0.000998 -0.000974 0.000814 0.005204 15 H 0.000672 -0.000736 -0.000876 0.002200 -0.001999 -0.003407 16 O 0.017161 0.001561 -0.002391 0.000364 -0.000954 0.000158 17 O -0.149118 -0.057469 0.015894 -0.003689 0.005167 -0.000591 18 H 0.008861 0.000236 -0.002317 0.000161 -0.000932 0.000212 19 O -0.088696 -0.000165 -0.000255 -0.000491 -0.000893 0.001720 20 O -0.039243 -0.000527 0.014658 -0.001573 0.007374 -0.001918 13 14 15 16 17 18 1 C -0.000585 -0.000036 -0.001229 0.003047 0.002063 -0.000073 2 H 0.000679 -0.000141 0.001864 0.000042 -0.001414 0.000069 3 H -0.000103 0.000015 -0.000365 0.000901 0.000154 -0.000001 4 H -0.000233 0.000028 -0.000373 -0.000886 0.002057 -0.000119 5 C 0.000519 0.000055 -0.000413 -0.004473 0.029494 -0.000844 6 H -0.000470 0.000235 -0.001406 0.000183 0.011841 -0.000166 7 C 0.004060 0.000009 0.000672 0.017161 -0.149118 0.008861 8 H -0.000182 0.000062 -0.000736 0.001561 -0.057469 0.000236 9 C -0.004050 -0.000998 -0.000876 -0.002391 0.015894 -0.002317 10 H 0.002033 -0.000974 0.002200 0.000364 -0.003689 0.000161 11 H -0.004179 0.000814 -0.001999 -0.000954 0.005167 -0.000932 12 C -0.002888 0.005204 -0.003407 0.000158 -0.000591 0.000212 13 H 0.001950 -0.002783 0.003249 0.000029 -0.000308 0.000113 14 H -0.002783 0.003829 -0.001866 -0.000012 0.000126 -0.000027 15 H 0.003249 -0.001866 0.004215 0.000080 -0.000199 0.000034 16 O 0.000029 -0.000012 0.000080 0.064344 -0.034900 0.000530 17 O -0.000308 0.000126 -0.000199 -0.034900 0.608411 -0.001651 18 H 0.000113 -0.000027 0.000034 0.000530 -0.001651 0.003010 19 O 0.001132 -0.000357 0.001383 -0.005729 0.016952 0.000634 20 O -0.001501 0.000215 -0.000749 -0.001927 0.004864 -0.003325 19 20 1 C 0.004652 0.000997 2 H -0.000080 -0.001073 3 H 0.000829 0.000141 4 H 0.000898 0.001065 5 C 0.011177 0.005633 6 H 0.003625 0.001388 7 C -0.088696 -0.039243 8 H -0.000165 -0.000527 9 C -0.000255 0.014658 10 H -0.000491 -0.001573 11 H -0.000893 0.007374 12 C 0.001720 -0.001918 13 H 0.001132 -0.001501 14 H -0.000357 0.000215 15 H 0.001383 -0.000749 16 O -0.005729 -0.001927 17 O 0.016952 0.004864 18 H 0.000634 -0.003325 19 O 0.161356 -0.012591 20 O -0.012591 0.021613 Mulliken charges and spin densities: 1 2 1 C -0.954909 0.002132 2 H 0.309886 -0.001548 3 H 0.213552 0.002106 4 H 0.232868 -0.001200 5 C 0.562524 -0.002622 6 H 0.290659 -0.006184 7 C 0.678497 0.524524 8 H 0.387199 -0.104068 9 C -0.328581 -0.032708 10 H 0.246183 0.000892 11 H 0.241686 0.003676 12 C -0.951100 0.037204 13 H 0.270268 -0.003520 14 H 0.214689 0.003399 15 H 0.297174 0.000081 16 O -0.521178 0.037127 17 O -0.519054 0.447683 18 H 0.141384 0.004405 19 O -0.512273 0.095099 20 O -0.299475 -0.006478 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.198602 0.001489 5 C 0.853184 -0.008806 7 C 0.678497 0.524524 9 C 0.159288 -0.028140 12 C -0.168969 0.037164 16 O -0.521178 0.037127 17 O -0.131856 0.343615 19 O -0.512273 0.095099 20 O -0.158091 -0.002073 APT charges: 1 1 C 0.032573 2 H 0.013503 3 H 0.002845 4 H 0.018369 5 C 0.290049 6 H -0.049758 7 C 0.617058 8 H -0.286943 9 C -0.002268 10 H 0.000263 11 H 0.013874 12 C 0.039285 13 H 0.005364 14 H -0.024188 15 H -0.010601 16 O -0.308509 17 O 0.043159 18 H 0.256265 19 O -0.386264 20 O -0.264075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067290 5 C 0.240290 7 C 0.617058 9 C 0.011868 12 C 0.009860 16 O -0.308509 17 O -0.243784 19 O -0.386264 20 O -0.007810 Electronic spatial extent (au): = 1274.4123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5609 Y= 1.0563 Z= 0.2691 Tot= 2.7833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4089 YY= -47.9476 ZZ= -55.5566 XY= -3.8105 XZ= -4.3072 YZ= -2.1568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1045 YY= 7.3568 ZZ= -0.2523 XY= -3.8105 XZ= -4.3072 YZ= -2.1568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0142 YYY= -33.0697 ZZZ= 4.0711 XYY= 3.7336 XXY= 6.4597 XXZ= 2.6546 XZZ= 1.0838 YZZ= -3.2263 YYZ= 9.1649 XYZ= 1.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.7620 YYYY= -406.8465 ZZZZ= -326.4105 XXXY= -14.0276 XXXZ= -6.2633 YYYX= -35.8311 YYYZ= -30.1226 ZZZX= 4.1080 ZZZY= -10.0017 XXYY= -212.1294 XXZZ= -191.5958 YYZZ= -127.1296 XXYZ= -4.7501 YYXZ= 5.0939 ZZXY= -5.5812 N-N= 5.146875444716D+02 E-N=-2.196186310592D+03 KE= 4.949793076311D+02 Exact polarizability: 106.982 -0.094 85.576 5.119 2.416 79.005 Approx polarizability: 104.353 -0.711 91.290 5.438 3.904 89.097 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00067 0.75257 0.26853 0.25103 2 H(1) 0.00016 0.73538 0.26240 0.24530 3 H(1) 0.00073 3.24662 1.15847 1.08295 4 H(1) -0.00018 -0.80463 -0.28711 -0.26840 5 C(13) -0.01535 -17.25094 -6.15556 -5.75429 6 H(1) 0.00150 6.71209 2.39504 2.23891 7 C(13) 0.04897 55.05296 19.64427 18.36369 8 H(1) -0.01592 -71.14134 -25.38500 -23.73020 9 C(13) 0.00155 1.73880 0.62045 0.58000 10 H(1) 0.00055 2.47907 0.88459 0.82693 11 H(1) 0.00342 15.30750 5.46210 5.10603 12 C(13) 0.02159 24.27133 8.66061 8.09604 13 H(1) -0.00058 -2.60897 -0.93095 -0.87026 14 H(1) 0.00155 6.91500 2.46744 2.30660 15 H(1) -0.00048 -2.15123 -0.76761 -0.71757 16 O(17) 0.04373 -26.51153 -9.45997 -8.84329 17 O(17) 0.04131 -25.04431 -8.93643 -8.35388 18 H(1) 0.00131 5.84567 2.08588 1.94991 19 O(17) 0.01945 -11.79281 -4.20797 -3.93366 20 O(17) 0.02536 -15.37081 -5.48469 -5.12715 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003546 -0.001015 0.004561 2 Atom -0.002780 0.003355 -0.000575 3 Atom -0.000930 0.001421 -0.000491 4 Atom -0.001871 -0.001769 0.003640 5 Atom 0.034914 -0.016523 -0.018391 6 Atom -0.002339 0.009507 -0.007168 7 Atom -0.184688 0.279848 -0.095160 8 Atom 0.116753 -0.060979 -0.055774 9 Atom 0.013704 0.000260 -0.013965 10 Atom -0.002885 -0.002963 0.005848 11 Atom 0.009955 -0.006755 -0.003200 12 Atom 0.005559 0.011268 -0.016826 13 Atom 0.002498 -0.002002 -0.000496 14 Atom 0.002330 -0.001580 -0.000750 15 Atom -0.001313 0.006457 -0.005144 16 Atom -0.031571 0.108592 -0.077021 17 Atom 1.611841 -0.892311 -0.719529 18 Atom -0.002039 0.004639 -0.002600 19 Atom 0.163292 -0.008533 -0.154760 20 Atom -0.035219 0.037857 -0.002638 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003180 -0.005251 0.007584 2 Atom -0.000182 0.000247 0.004892 3 Atom -0.002127 -0.000823 0.002906 4 Atom -0.001744 -0.002156 0.003783 5 Atom 0.003038 0.000556 0.008780 6 Atom -0.002476 0.002180 -0.003101 7 Atom 0.252234 0.152528 0.352015 8 Atom 0.065852 0.081902 0.042031 9 Atom 0.022713 -0.011712 -0.006866 10 Atom 0.004740 -0.005700 -0.006823 11 Atom -0.002278 -0.007300 0.001515 12 Atom 0.032793 0.014244 0.015638 13 Atom 0.004848 0.003665 0.000216 14 Atom 0.003643 -0.003070 -0.000437 15 Atom 0.002569 -0.000405 0.001147 16 Atom -0.161390 0.119843 -0.198527 17 Atom -0.531066 0.856433 -0.168234 18 Atom -0.004907 0.001944 -0.003477 19 Atom 0.346353 0.254245 0.205252 20 Atom -0.002405 -0.009497 0.019023 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.877 -0.313 -0.292 0.4866 -0.5966 0.6382 1 C(13) Bbb -0.0057 -0.765 -0.273 -0.255 0.7950 0.6052 -0.0405 Bcc 0.0122 1.642 0.586 0.548 -0.3621 0.5270 0.7688 Baa -0.0040 -2.114 -0.754 -0.705 -0.2512 -0.5423 0.8017 2 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.9679 -0.1396 0.2088 Bcc 0.0067 3.554 1.268 1.186 -0.0013 0.8285 0.5600 Baa -0.0029 -1.535 -0.548 -0.512 0.4341 0.6420 -0.6320 3 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.8155 0.0180 0.5785 Bcc 0.0044 2.368 0.845 0.790 -0.3827 0.7665 0.5157 Baa -0.0040 -2.112 -0.753 -0.704 0.3927 0.8629 -0.3182 4 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.8657 -0.2300 0.4446 Bcc 0.0065 3.453 1.232 1.152 -0.3105 0.4500 0.8373 Baa -0.0263 -3.533 -1.261 -1.179 0.0266 -0.6714 0.7407 5 C(13) Bbb -0.0088 -1.179 -0.421 -0.393 -0.0599 0.7385 0.6716 Bcc 0.0351 4.712 1.681 1.572 0.9979 0.0622 0.0206 Baa -0.0083 -4.406 -1.572 -1.470 -0.2970 0.1239 0.9468 6 H(1) Bbb -0.0024 -1.295 -0.462 -0.432 0.9305 0.2600 0.2578 Bcc 0.0107 5.701 2.034 1.902 -0.2143 0.9576 -0.1925 Baa -0.3066 -41.138 -14.679 -13.722 -0.0724 -0.4903 0.8686 7 C(13) Bbb -0.2951 -39.601 -14.131 -13.209 0.9336 -0.3398 -0.1140 Bcc 0.6017 80.739 28.810 26.932 0.3510 0.8026 0.4823 Baa -0.1012 -54.011 -19.273 -18.016 -0.0904 -0.6447 0.7591 8 H(1) Bbb -0.0733 -39.111 -13.956 -13.046 -0.4733 0.6984 0.5368 Bcc 0.1745 93.122 33.228 31.062 0.8762 0.3107 0.3683 Baa -0.0188 -2.517 -0.898 -0.840 0.5182 -0.3349 0.7870 9 C(13) Bbb -0.0157 -2.104 -0.751 -0.702 -0.3586 0.7503 0.5554 Bcc 0.0344 4.621 1.649 1.541 0.7764 0.5700 -0.2688 Baa -0.0078 -4.156 -1.483 -1.386 -0.5926 0.7917 0.1484 10 H(1) Bbb -0.0051 -2.743 -0.979 -0.915 0.6874 0.4010 0.6055 Bcc 0.0129 6.899 2.462 2.301 -0.4199 -0.4609 0.7819 Baa -0.0073 -3.918 -1.398 -1.307 -0.0779 0.8842 -0.4606 11 H(1) Bbb -0.0062 -3.318 -1.184 -1.107 0.4194 0.4482 0.7894 Bcc 0.0136 7.236 2.582 2.414 0.9044 -0.1317 -0.4058 Baa -0.0245 -3.289 -1.174 -1.097 0.7181 -0.6917 0.0768 12 C(13) Bbb -0.0237 -3.180 -1.135 -1.061 -0.2678 -0.1728 0.9479 Bcc 0.0482 6.469 2.308 2.158 0.6424 0.7012 0.3093 Baa -0.0058 -3.106 -1.108 -1.036 -0.5843 0.7207 0.3730 13 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 -0.1267 -0.5350 0.8353 Bcc 0.0070 3.741 1.335 1.248 0.8016 0.4408 0.4040 Baa -0.0043 -2.298 -0.820 -0.767 -0.5774 0.7052 -0.4115 14 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 0.1132 0.5682 0.8150 Bcc 0.0058 3.089 1.102 1.030 0.8086 0.4240 -0.4079 Baa -0.0054 -2.869 -1.024 -0.957 0.1816 -0.1338 0.9742 15 H(1) Bbb -0.0019 -1.030 -0.367 -0.344 0.9423 -0.2597 -0.2113 Bcc 0.0073 3.899 1.391 1.301 0.2813 0.9564 0.0790 Baa -0.2059 14.897 5.316 4.969 -0.1708 0.4618 0.8704 16 O(17) Bbb -0.1366 9.886 3.528 3.298 0.8645 0.4941 -0.0925 Bcc 0.3425 -24.784 -8.843 -8.267 -0.4727 0.7366 -0.4836 Baa -1.0055 72.755 25.961 24.268 0.3500 0.6712 -0.6535 17 O(17) Bbb -0.9945 71.958 25.677 24.003 -0.0815 0.7168 0.6925 Bcc 1.9999 -144.713 -51.637 -48.271 0.9332 -0.1891 0.3056 Baa -0.0046 -2.480 -0.885 -0.827 0.8959 0.4254 -0.1282 18 H(1) Bbb -0.0040 -2.133 -0.761 -0.712 -0.0353 0.3558 0.9339 Bcc 0.0086 4.613 1.646 1.539 -0.4429 0.8321 -0.3338 Baa -0.3011 21.787 7.774 7.267 -0.1851 -0.4081 0.8940 19 O(17) Bbb -0.2785 20.152 7.191 6.722 -0.6708 0.7173 0.1885 Bcc 0.5796 -41.939 -14.965 -13.989 0.7182 0.5648 0.4065 Baa -0.0379 2.742 0.978 0.915 0.9592 -0.0398 0.2799 20 O(17) Bbb -0.0079 0.573 0.204 0.191 -0.2735 -0.3814 0.8830 Bcc 0.0458 -3.314 -1.183 -1.106 -0.0716 0.9236 0.3767 --------------------------------------------------------------------------------- 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 ----2063.9074 -4.9242 -0.0008 -0.0007 0.0010 4.8108 Low frequencies --- 7.8330 66.1813 76.8919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.3341234 18.9723244 88.7845972 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 -- -2063.9074 66.1679 76.8848 Red. masses -- 1.1214 3.3564 3.5385 Frc consts -- 2.8145 0.0087 0.0123 IR Inten -- 1428.1738 4.3054 5.5810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.04 -0.04 0.12 -0.11 2 1 0.00 -0.01 0.00 0.04 0.08 -0.08 -0.12 0.24 -0.25 3 1 0.00 0.01 0.01 0.04 0.03 -0.04 -0.11 0.00 -0.09 4 1 0.00 0.00 0.00 0.08 0.08 -0.01 0.13 0.20 -0.05 5 6 0.01 0.01 0.00 0.05 0.01 -0.01 -0.05 0.01 -0.05 6 1 -0.01 0.00 0.00 0.03 -0.02 -0.03 -0.17 -0.07 -0.11 7 6 -0.03 -0.04 -0.04 0.05 0.01 0.01 0.00 0.08 -0.05 8 1 0.92 0.20 0.33 0.06 0.00 0.01 0.03 0.03 -0.03 9 6 0.00 0.01 0.01 0.07 0.02 0.04 0.02 0.12 0.00 10 1 0.00 0.00 0.00 0.12 -0.17 -0.04 0.03 0.30 0.05 11 1 -0.01 0.00 0.01 0.19 0.07 0.23 -0.06 0.08 -0.14 12 6 0.00 0.00 0.00 -0.14 0.22 -0.06 0.15 -0.07 0.17 13 1 0.00 0.00 0.00 -0.25 0.44 0.05 0.13 -0.26 0.12 14 1 0.00 0.01 0.01 -0.08 0.19 0.01 0.18 -0.06 0.20 15 1 0.00 0.00 0.00 -0.25 0.17 -0.31 0.25 -0.01 0.31 16 8 0.01 -0.02 -0.02 0.06 -0.01 0.03 0.03 -0.10 0.11 17 8 -0.05 0.02 0.01 0.06 -0.04 0.05 0.00 -0.13 0.12 18 1 0.00 0.00 -0.01 -0.35 -0.13 -0.12 -0.17 0.00 -0.21 19 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.05 -0.06 20 8 0.00 0.00 0.00 -0.18 -0.22 -0.04 -0.09 -0.03 -0.12 4 5 6 A A A Frequencies -- 125.3989 196.5978 204.3053 Red. masses -- 3.3891 1.2290 2.6780 Frc consts -- 0.0314 0.0280 0.0659 IR Inten -- 6.2750 1.3269 22.9739 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 -0.11 -0.05 0.05 -0.01 0.09 -0.09 0.06 2 1 0.20 0.02 -0.21 -0.37 0.48 -0.27 -0.03 0.09 -0.11 3 1 0.20 0.15 -0.11 -0.34 -0.40 0.13 -0.03 -0.28 0.27 4 1 0.15 0.15 -0.06 0.46 0.13 0.05 0.41 -0.12 0.03 5 6 0.03 -0.02 -0.06 0.01 0.00 0.02 -0.02 -0.01 0.00 6 1 0.01 -0.08 -0.10 0.03 -0.01 0.00 -0.14 0.02 0.03 7 6 -0.02 -0.08 -0.07 0.00 -0.02 0.03 0.00 0.04 -0.07 8 1 -0.09 -0.01 -0.09 0.00 0.00 0.02 0.00 0.08 -0.14 9 6 0.04 -0.01 0.05 0.00 -0.03 0.02 0.05 0.02 -0.02 10 1 0.14 -0.04 0.00 -0.01 -0.05 0.01 0.09 -0.01 -0.05 11 1 0.13 0.04 0.13 0.00 -0.03 0.03 0.04 0.00 0.03 12 6 -0.13 0.05 0.16 -0.01 -0.01 -0.01 0.08 0.03 -0.07 13 1 -0.38 0.14 0.29 0.02 0.01 -0.02 0.02 0.10 -0.03 14 1 0.04 0.00 0.36 -0.04 0.01 -0.03 0.13 -0.08 -0.06 15 1 -0.17 0.05 -0.09 -0.03 -0.03 0.00 0.13 0.08 -0.19 16 8 -0.01 0.02 0.06 0.00 0.02 -0.01 0.04 -0.10 0.07 17 8 -0.12 0.01 0.04 0.00 0.05 -0.02 -0.02 0.03 -0.04 18 1 0.32 -0.02 0.03 0.07 -0.03 0.05 -0.14 -0.01 -0.58 19 8 -0.09 -0.15 -0.08 0.02 -0.04 0.02 -0.14 0.00 -0.05 20 8 0.13 0.08 0.00 0.04 -0.02 -0.02 -0.06 0.08 0.16 7 8 9 A A A Frequencies -- 209.0979 229.4833 234.7750 Red. masses -- 1.2093 1.5248 1.9295 Frc consts -- 0.0312 0.0473 0.0627 IR Inten -- 78.9448 9.3607 1.6154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.03 0.00 -0.06 0.03 0.12 -0.07 0.00 2 1 0.00 -0.01 0.02 -0.05 0.02 0.02 0.03 0.05 -0.07 3 1 0.00 0.12 -0.12 -0.05 -0.14 0.12 0.03 -0.21 0.16 4 1 -0.16 0.08 -0.01 0.11 -0.11 0.00 0.33 -0.12 -0.04 5 6 0.01 0.00 0.00 0.00 0.02 -0.01 0.04 0.01 -0.05 6 1 0.05 -0.02 -0.02 0.03 0.06 0.02 0.07 0.05 -0.02 7 6 0.00 -0.02 0.04 -0.01 0.01 -0.01 0.00 -0.03 -0.05 8 1 0.00 -0.01 0.04 -0.02 -0.04 0.06 -0.03 -0.07 0.02 9 6 -0.02 -0.01 0.02 -0.01 -0.03 -0.02 -0.02 0.01 -0.05 10 1 -0.05 -0.01 0.03 0.03 -0.03 -0.04 -0.04 0.08 -0.02 11 1 -0.01 0.00 0.00 -0.02 -0.05 0.02 0.01 0.06 -0.12 12 6 -0.01 0.00 -0.01 -0.03 -0.06 0.04 -0.10 -0.01 0.08 13 1 0.12 -0.03 -0.07 -0.48 0.06 0.26 0.20 -0.22 -0.10 14 1 -0.10 0.08 -0.09 0.28 -0.34 0.33 -0.31 0.35 -0.05 15 1 -0.05 -0.04 0.11 0.08 0.09 -0.38 -0.24 -0.18 0.50 16 8 -0.01 0.03 -0.02 -0.03 0.06 -0.05 -0.01 0.07 -0.06 17 8 0.00 0.00 0.01 0.00 -0.05 0.04 -0.01 -0.06 0.04 18 1 -0.07 -0.10 -0.92 -0.10 0.03 -0.33 -0.12 0.03 -0.04 19 8 0.02 -0.05 0.03 0.07 0.09 0.01 0.03 0.07 -0.01 20 8 0.05 0.00 0.02 0.00 0.02 -0.03 -0.04 0.00 0.07 10 11 12 A A A Frequencies -- 268.5277 317.1566 345.1834 Red. masses -- 4.9762 2.9588 3.4992 Frc consts -- 0.2114 0.1754 0.2457 IR Inten -- 5.5141 1.9327 1.4639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.07 0.19 0.04 -0.01 -0.07 -0.01 -0.03 2 1 -0.17 0.00 0.23 0.26 -0.01 -0.29 -0.12 0.04 0.03 3 1 -0.16 -0.22 0.13 0.25 0.11 0.17 -0.11 -0.07 -0.14 4 1 -0.05 -0.25 -0.06 0.38 0.12 0.05 -0.13 0.00 -0.02 5 6 0.04 0.10 -0.05 -0.05 -0.03 0.02 0.04 -0.03 -0.01 6 1 0.15 0.19 0.02 0.02 -0.03 0.02 0.10 -0.03 -0.01 7 6 0.00 0.05 -0.01 -0.06 0.00 0.12 0.05 -0.05 -0.04 8 1 0.05 0.04 0.05 0.09 -0.04 0.10 -0.08 -0.01 -0.04 9 6 0.12 0.00 0.09 -0.15 0.11 0.06 -0.06 0.19 -0.10 10 1 0.20 -0.12 0.01 -0.32 0.21 0.16 -0.24 0.39 0.04 11 1 0.12 -0.03 0.23 -0.20 0.12 -0.16 -0.07 0.25 -0.41 12 6 0.14 0.09 -0.08 0.04 0.03 -0.03 0.08 0.08 -0.02 13 1 0.30 0.20 -0.11 0.01 0.06 -0.02 -0.13 0.03 0.05 14 1 0.04 0.06 -0.23 0.08 -0.20 -0.08 0.23 -0.14 0.09 15 1 0.12 0.08 -0.07 0.22 0.17 -0.12 0.25 0.22 -0.15 16 8 -0.04 0.19 -0.11 -0.07 -0.01 -0.11 -0.03 0.08 -0.02 17 8 -0.01 -0.21 0.21 0.11 -0.07 -0.04 -0.10 -0.01 0.04 18 1 0.21 -0.02 0.12 0.07 -0.03 0.05 -0.02 -0.12 0.16 19 8 -0.16 -0.14 -0.05 -0.06 -0.06 0.09 0.07 -0.08 -0.05 20 8 0.01 0.06 -0.08 -0.01 0.01 -0.04 0.06 -0.16 0.21 13 14 15 A A A Frequencies -- 361.4354 491.3822 586.6869 Red. masses -- 4.3190 3.7858 3.6168 Frc consts -- 0.3324 0.5386 0.7335 IR Inten -- 0.3842 3.0619 6.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.07 -0.01 -0.17 -0.16 0.01 0.10 0.13 2 1 -0.11 0.12 0.22 -0.12 -0.07 0.10 -0.08 0.23 0.02 3 1 -0.09 0.03 -0.07 -0.12 -0.33 -0.23 -0.03 0.06 -0.28 4 1 -0.17 0.06 0.06 -0.09 -0.32 -0.28 -0.11 0.43 0.40 5 6 0.11 0.10 0.05 0.16 -0.05 -0.13 0.18 -0.14 0.17 6 1 0.08 0.14 0.08 0.17 -0.13 -0.19 0.30 0.00 0.27 7 6 0.01 0.03 -0.03 0.02 -0.08 0.09 0.05 -0.13 -0.01 8 1 0.22 0.05 0.02 -0.08 -0.11 0.03 -0.11 -0.12 -0.10 9 6 -0.12 -0.01 -0.16 -0.08 0.03 0.06 0.06 0.01 -0.04 10 1 -0.29 0.13 -0.04 -0.30 0.16 0.19 -0.05 0.10 0.04 11 1 -0.16 0.01 -0.37 -0.07 0.11 -0.24 0.09 0.08 -0.21 12 6 -0.15 -0.11 0.00 0.01 0.02 -0.01 0.03 0.03 0.00 13 1 -0.36 -0.21 0.05 0.00 0.07 0.01 0.00 0.06 0.02 14 1 -0.02 -0.08 0.20 0.02 -0.12 -0.05 0.04 0.05 0.03 15 1 -0.16 -0.11 -0.04 0.09 0.09 -0.08 0.00 0.02 -0.04 16 8 0.17 0.02 0.02 0.15 0.03 0.09 0.04 -0.01 -0.08 17 8 0.24 -0.02 0.06 -0.07 0.09 0.03 -0.14 -0.11 -0.08 18 1 0.08 -0.03 0.05 0.02 0.04 -0.04 -0.05 0.08 -0.04 19 8 -0.16 -0.11 -0.07 -0.06 0.02 0.15 -0.04 0.06 0.02 20 8 -0.03 0.03 0.04 -0.07 0.09 -0.10 -0.10 0.10 -0.06 16 17 18 A A A Frequencies -- 663.8445 692.1567 785.8541 Red. masses -- 4.8638 3.4415 1.4618 Frc consts -- 1.2629 0.9714 0.5319 IR Inten -- 3.2534 8.1440 6.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.08 0.00 -0.05 -0.04 0.01 -0.04 -0.04 2 1 0.00 0.08 0.24 -0.07 0.05 -0.08 -0.01 -0.01 -0.08 3 1 -0.02 0.04 0.19 -0.04 -0.10 -0.34 0.01 -0.05 -0.16 4 1 0.02 -0.10 -0.07 -0.11 0.14 0.11 -0.02 0.05 0.03 5 6 0.07 0.18 -0.08 0.06 -0.13 0.07 0.05 -0.05 0.04 6 1 0.06 0.23 -0.04 0.11 -0.08 0.11 0.08 -0.03 0.05 7 6 -0.10 0.09 0.00 -0.11 -0.13 -0.12 0.01 0.11 0.05 8 1 -0.10 0.06 -0.22 0.03 -0.13 0.01 0.03 0.08 0.00 9 6 -0.19 0.01 0.20 -0.14 0.02 0.15 -0.04 0.07 -0.08 10 1 -0.03 -0.11 0.09 0.13 -0.13 -0.01 0.15 -0.40 -0.30 11 1 -0.21 -0.06 0.40 -0.05 0.03 0.42 0.08 0.03 0.48 12 6 -0.05 -0.03 0.01 0.00 0.01 0.03 -0.02 0.01 -0.03 13 1 0.14 0.03 -0.05 0.22 0.06 -0.05 -0.15 -0.44 -0.11 14 1 -0.13 -0.32 -0.23 -0.10 -0.33 -0.25 0.13 -0.03 0.15 15 1 0.17 0.12 0.00 0.27 0.20 0.03 0.19 0.11 0.27 16 8 0.24 -0.06 -0.04 -0.03 0.06 0.02 0.00 0.00 -0.01 17 8 -0.17 -0.14 -0.12 0.14 0.07 0.07 -0.03 0.00 0.00 18 1 -0.04 -0.01 0.02 -0.10 0.06 -0.03 0.03 -0.02 0.01 19 8 0.06 0.02 -0.06 0.04 0.07 -0.18 -0.01 -0.03 0.04 20 8 0.06 -0.07 0.04 -0.02 0.03 0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 833.5911 909.1203 957.0513 Red. masses -- 2.4706 2.2034 2.5235 Frc consts -- 1.0115 1.0730 1.3618 IR Inten -- 5.9087 7.5060 21.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.08 0.11 0.07 0.00 -0.06 0.06 0.02 2 1 0.02 -0.07 -0.29 -0.14 0.29 0.67 0.09 -0.12 0.01 3 1 0.04 -0.04 -0.28 -0.14 -0.29 -0.16 0.02 0.16 0.42 4 1 0.00 0.13 0.09 -0.18 -0.24 -0.24 0.13 -0.12 -0.11 5 6 0.04 -0.09 0.08 0.15 0.04 -0.02 -0.03 -0.03 -0.02 6 1 0.09 0.00 0.15 0.00 -0.17 -0.16 0.05 -0.21 -0.17 7 6 0.07 0.24 0.08 0.01 0.05 0.02 0.19 -0.03 0.06 8 1 0.14 0.30 -0.08 0.05 0.07 0.02 0.04 0.07 -0.01 9 6 0.01 -0.01 0.08 0.00 0.01 0.02 0.06 0.07 0.08 10 1 -0.10 0.23 0.21 0.00 0.03 0.03 -0.11 -0.04 0.12 11 1 -0.28 -0.20 -0.13 -0.05 -0.02 0.01 0.31 0.29 0.00 12 6 -0.03 -0.09 -0.01 -0.01 -0.02 -0.01 -0.12 -0.08 -0.04 13 1 -0.01 0.23 0.07 -0.01 0.02 0.00 -0.01 -0.25 -0.13 14 1 -0.13 0.08 -0.06 -0.02 -0.02 -0.02 -0.10 -0.40 -0.15 15 1 -0.31 -0.26 -0.22 -0.03 -0.03 -0.03 0.17 0.11 0.05 16 8 -0.01 0.02 -0.03 -0.19 -0.07 0.04 -0.01 0.00 -0.02 17 8 -0.04 -0.01 0.02 0.02 -0.02 -0.04 -0.02 0.02 0.02 18 1 -0.05 0.03 0.03 0.00 0.00 0.01 -0.02 0.05 0.02 19 8 0.01 0.00 -0.10 0.01 -0.01 -0.02 0.07 -0.06 -0.08 20 8 0.00 0.00 0.02 -0.01 0.01 0.01 -0.10 0.09 0.01 22 23 24 A A A Frequencies -- 977.7343 1022.8965 1035.2628 Red. masses -- 2.5238 7.6343 3.6652 Frc consts -- 1.4215 4.7064 2.3145 IR Inten -- 22.0688 20.1867 8.1380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.01 -0.07 -0.07 0.02 -0.04 -0.02 2 1 0.05 -0.07 0.03 -0.01 -0.05 -0.19 -0.03 0.04 -0.09 3 1 0.00 0.05 0.23 0.00 -0.06 -0.19 0.02 -0.02 -0.22 4 1 0.08 -0.14 -0.15 -0.05 -0.01 -0.03 -0.04 0.09 0.07 5 6 0.00 -0.01 0.01 -0.08 0.04 0.05 0.03 0.09 0.00 6 1 0.13 -0.15 -0.10 -0.08 0.20 0.17 -0.13 0.28 0.16 7 6 -0.02 -0.01 0.10 -0.06 -0.01 0.01 -0.10 0.03 -0.07 8 1 0.05 -0.03 0.10 0.33 -0.04 0.21 -0.20 -0.06 -0.04 9 6 -0.10 -0.12 -0.03 0.06 0.05 -0.04 -0.01 0.05 -0.07 10 1 -0.30 -0.29 0.00 0.25 0.16 -0.09 0.46 0.25 -0.21 11 1 -0.25 -0.25 -0.01 0.15 0.11 -0.01 -0.06 -0.04 0.11 12 6 0.13 0.13 0.02 -0.04 -0.04 0.02 0.00 -0.04 0.05 13 1 -0.11 0.01 0.09 0.11 0.08 -0.01 0.16 0.26 0.06 14 1 0.25 0.44 0.32 -0.12 -0.18 -0.16 -0.16 -0.08 -0.19 15 1 -0.06 -0.02 0.15 0.04 0.03 -0.10 -0.06 -0.05 -0.19 16 8 0.02 0.01 0.01 -0.02 0.29 0.35 0.01 -0.10 -0.08 17 8 -0.01 -0.01 -0.02 0.05 -0.25 -0.34 -0.01 0.06 0.08 18 1 -0.03 0.05 0.01 0.06 -0.01 0.00 0.16 -0.05 0.03 19 8 0.11 -0.07 -0.12 0.10 -0.10 0.02 0.19 -0.19 0.09 20 8 -0.10 0.09 0.03 -0.09 0.07 0.02 -0.15 0.12 0.03 25 26 27 A A A Frequencies -- 1061.4940 1089.2857 1118.5910 Red. masses -- 1.6227 1.9312 2.5010 Frc consts -- 1.0772 1.3501 1.8438 IR Inten -- 9.5097 25.3740 2.5390 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.04 -0.02 0.02 0.10 0.01 0.14 2 1 -0.06 0.06 -0.16 -0.07 0.12 0.03 -0.16 0.31 0.26 3 1 0.03 -0.05 -0.35 0.00 -0.07 -0.22 -0.03 -0.15 -0.31 4 1 -0.08 0.15 0.15 -0.11 0.10 0.12 -0.26 0.26 0.34 5 6 0.00 0.13 0.00 -0.05 0.03 -0.04 -0.15 -0.15 -0.17 6 1 -0.18 0.39 0.22 -0.12 0.14 0.05 -0.35 -0.21 -0.23 7 6 0.07 0.00 0.00 -0.04 -0.07 -0.03 0.08 0.08 -0.02 8 1 0.00 0.06 0.01 -0.05 -0.04 -0.09 0.10 -0.10 0.13 9 6 0.01 -0.11 0.02 0.04 0.11 0.15 -0.04 -0.04 -0.02 10 1 -0.37 -0.16 0.17 -0.12 -0.01 0.18 -0.08 -0.07 -0.01 11 1 0.19 0.09 -0.23 -0.03 0.07 0.06 -0.07 -0.08 0.01 12 6 -0.03 0.07 0.02 0.03 -0.06 -0.15 0.00 0.02 0.04 13 1 0.03 -0.15 -0.07 -0.39 -0.32 -0.05 0.08 0.08 0.02 14 1 0.05 -0.16 0.02 0.22 0.36 0.31 -0.05 -0.09 -0.07 15 1 0.24 0.24 0.18 -0.26 -0.30 0.09 0.05 0.06 -0.01 16 8 -0.04 -0.05 0.00 0.01 0.01 0.00 0.06 0.07 -0.01 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.03 -0.02 0.01 19 8 0.01 -0.01 -0.02 0.04 -0.01 0.00 0.02 -0.03 0.01 20 8 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1170.5682 1199.0434 1222.9137 Red. masses -- 2.7363 1.7593 2.2510 Frc consts -- 2.2090 1.4903 1.9835 IR Inten -- 14.3576 40.2897 3.5791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.11 0.00 -0.05 0.04 0.03 0.01 -0.06 2 1 0.05 -0.16 -0.37 -0.04 0.04 -0.13 -0.01 0.05 0.09 3 1 0.15 0.35 0.16 0.06 0.05 -0.12 -0.05 -0.10 -0.04 4 1 0.21 0.29 0.37 -0.01 0.15 0.19 -0.08 -0.11 -0.15 5 6 0.18 0.02 -0.18 0.02 0.08 -0.07 -0.08 0.05 0.07 6 1 0.05 0.02 -0.17 0.21 0.06 -0.08 -0.23 0.24 0.23 7 6 0.11 0.01 -0.11 -0.01 -0.02 0.16 0.21 -0.10 -0.02 8 1 0.03 0.10 -0.14 -0.07 -0.51 0.63 0.00 0.03 -0.03 9 6 -0.09 0.02 0.03 0.01 0.06 -0.04 -0.12 0.09 -0.03 10 1 -0.09 -0.13 -0.02 0.13 0.01 -0.10 -0.17 -0.40 -0.16 11 1 -0.25 -0.15 0.17 0.14 0.13 0.08 -0.04 0.05 0.34 12 6 0.03 -0.01 0.01 0.01 -0.05 0.01 0.07 -0.07 0.06 13 1 -0.03 0.08 0.06 0.04 0.12 0.05 0.07 0.31 0.17 14 1 -0.01 0.10 0.00 -0.05 0.05 -0.03 -0.12 0.14 -0.11 15 1 -0.09 -0.09 -0.04 -0.07 -0.08 -0.10 -0.20 -0.22 -0.24 16 8 -0.11 -0.01 0.08 -0.01 -0.05 0.01 0.00 0.00 -0.01 17 8 0.03 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.00 18 1 0.06 -0.04 0.00 -0.09 0.05 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.06 -0.03 0.02 -0.10 -0.03 0.02 0.01 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1261.8994 1327.4719 1351.8578 Red. masses -- 1.3659 1.2986 1.2952 Frc consts -- 1.2815 1.3483 1.3946 IR Inten -- 2.1716 2.0521 8.8034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.02 0.00 0.01 0.01 0.03 -0.02 2 1 -0.06 0.09 -0.04 0.04 -0.07 -0.03 0.00 0.03 0.14 3 1 0.03 -0.01 -0.12 0.00 0.03 0.00 -0.03 -0.03 0.14 4 1 -0.07 0.09 0.13 0.07 -0.01 0.00 -0.04 0.01 -0.03 5 6 -0.05 0.04 -0.05 0.07 -0.03 0.01 -0.05 -0.07 -0.06 6 1 0.36 -0.09 -0.17 -0.38 -0.16 -0.08 0.71 0.38 0.26 7 6 -0.04 -0.07 0.11 -0.10 0.06 -0.01 -0.04 0.06 -0.06 8 1 0.11 0.58 -0.55 0.00 0.00 -0.03 0.01 -0.08 0.06 9 6 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.03 0.02 0.00 10 1 0.07 -0.05 -0.10 -0.34 -0.31 0.03 -0.29 -0.25 0.05 11 1 0.16 0.13 -0.02 0.53 0.45 -0.07 0.09 0.08 -0.06 12 6 0.01 -0.02 0.02 0.05 -0.04 0.02 0.01 -0.01 0.02 13 1 0.06 0.11 0.04 0.02 0.13 0.09 0.01 0.03 0.03 14 1 -0.03 0.03 -0.02 -0.05 0.09 -0.04 -0.05 -0.02 -0.06 15 1 0.00 -0.01 -0.06 -0.08 -0.11 -0.12 -0.03 -0.03 -0.07 16 8 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.03 17 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.08 0.06 0.01 0.00 0.00 0.01 0.10 -0.07 -0.01 19 8 0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.02 20 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1369.8862 1391.1477 1414.1069 Red. masses -- 1.5279 1.3950 1.2245 Frc consts -- 1.6893 1.5906 1.4427 IR Inten -- 2.1207 3.3118 0.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.02 -0.05 0.00 0.03 0.04 2 1 0.00 0.00 -0.09 -0.02 -0.02 0.29 0.09 -0.07 -0.16 3 1 0.01 0.00 -0.10 0.02 0.06 0.27 -0.08 -0.09 -0.13 4 1 0.00 -0.03 0.00 0.07 0.16 0.08 -0.02 -0.14 -0.10 5 6 0.01 0.04 0.03 0.05 -0.08 -0.08 0.00 -0.01 -0.01 6 1 -0.07 -0.21 -0.17 -0.40 0.45 0.36 0.02 0.04 0.03 7 6 -0.06 -0.03 0.00 -0.04 -0.03 0.09 0.01 0.00 -0.01 8 1 -0.04 -0.04 -0.03 0.06 0.06 -0.15 0.00 -0.01 0.00 9 6 0.15 0.11 -0.03 0.04 0.02 -0.03 0.00 0.01 0.00 10 1 -0.46 -0.46 0.04 0.01 0.01 -0.02 -0.03 -0.01 0.01 11 1 -0.45 -0.38 -0.03 -0.09 -0.10 0.03 -0.01 -0.01 0.02 12 6 -0.04 -0.01 0.05 -0.02 -0.01 0.00 -0.07 -0.10 -0.05 13 1 0.15 -0.03 -0.04 0.08 0.06 -0.02 0.24 0.49 0.01 14 1 -0.09 -0.12 -0.07 0.02 0.00 0.06 0.11 0.37 0.38 15 1 0.05 0.08 -0.14 0.07 0.05 0.01 0.43 0.25 0.18 16 8 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.03 0.02 0.00 -0.37 0.25 0.04 0.08 -0.06 -0.01 19 8 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1422.1553 1431.2448 1490.2901 Red. masses -- 1.2010 1.3937 1.0551 Frc consts -- 1.4312 1.6820 1.3806 IR Inten -- 27.8587 52.6938 5.7250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 -0.01 0.07 0.08 0.02 -0.02 0.02 2 1 -0.17 0.12 0.31 0.21 -0.17 -0.27 -0.30 0.42 -0.28 3 1 0.14 0.15 0.28 -0.17 -0.17 -0.25 0.23 0.32 0.14 4 1 0.01 0.28 0.19 0.03 -0.26 -0.19 -0.27 -0.28 -0.19 5 6 0.01 0.01 0.01 0.03 -0.05 -0.07 0.02 -0.02 0.00 6 1 -0.11 -0.04 -0.01 -0.20 0.27 0.19 -0.03 0.04 0.05 7 6 -0.01 -0.01 0.03 -0.02 -0.03 0.08 -0.01 0.00 0.00 8 1 0.00 0.03 -0.02 0.06 0.06 -0.10 0.01 -0.01 -0.03 9 6 0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 -0.02 -0.04 10 1 -0.02 0.00 0.00 0.02 0.07 0.00 -0.22 0.25 0.16 11 1 -0.01 -0.02 0.02 -0.03 -0.05 0.06 0.08 -0.04 0.34 12 6 -0.01 -0.02 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 13 1 0.05 0.09 0.00 -0.04 -0.20 -0.03 -0.03 -0.05 0.00 14 1 0.03 0.04 0.06 -0.04 -0.09 -0.10 -0.04 0.07 -0.03 15 1 0.06 0.04 0.04 -0.12 -0.05 -0.11 0.05 0.04 -0.06 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 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.62 -0.43 -0.07 0.47 -0.33 -0.05 -0.02 0.01 0.00 19 8 0.00 0.05 -0.02 0.00 0.04 -0.03 0.00 0.00 0.00 20 8 -0.04 -0.02 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.7161 1502.3758 1507.8272 Red. masses -- 1.0640 1.0456 1.0496 Frc consts -- 1.3950 1.3905 1.4060 IR Inten -- 6.6035 5.5090 2.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 2 1 0.18 -0.25 0.15 -0.09 0.06 0.22 0.00 0.04 -0.20 3 1 -0.15 -0.22 -0.02 0.15 0.27 -0.36 -0.05 -0.11 0.24 4 1 0.09 0.21 0.15 0.46 -0.14 -0.10 -0.33 0.03 0.02 5 6 -0.01 0.03 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 6 1 0.07 -0.07 -0.08 0.05 0.02 0.02 -0.01 -0.01 -0.01 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 9 6 0.01 -0.02 -0.05 0.00 0.00 -0.02 -0.03 0.01 0.02 10 1 -0.32 0.38 0.24 -0.09 0.05 0.04 0.08 -0.08 -0.06 11 1 0.13 -0.05 0.52 0.04 0.01 0.13 0.02 0.07 -0.10 12 6 -0.01 0.00 0.01 -0.01 0.02 -0.02 -0.03 0.03 0.01 13 1 0.13 -0.14 -0.09 0.24 0.18 -0.06 0.52 -0.11 -0.25 14 1 0.01 0.11 0.07 0.26 -0.33 0.19 0.31 -0.15 0.37 15 1 0.01 0.04 -0.23 -0.24 -0.19 0.19 -0.26 -0.12 -0.25 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 -0.03 0.02 0.01 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 43 44 45 A A A Frequencies -- 1513.2009 1754.3944 3029.4213 Red. masses -- 1.0561 1.0423 1.0836 Frc consts -- 1.4248 1.8902 5.8592 IR Inten -- 13.8577 15.6325 27.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.10 -0.08 -0.17 0.00 0.01 0.01 0.04 0.02 0.00 3 1 -0.13 -0.22 0.21 0.00 0.00 0.00 -0.04 0.02 0.00 4 1 -0.30 0.09 0.06 0.00 -0.01 0.00 0.00 0.03 -0.03 5 6 0.01 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.05 -0.07 6 1 -0.01 -0.02 -0.03 -0.03 0.02 0.03 0.03 -0.61 0.78 7 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.39 0.70 0.60 -0.01 0.00 -0.01 9 6 0.02 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.15 0.06 0.06 -0.02 0.00 0.01 -0.02 0.02 -0.05 11 1 0.01 -0.04 0.16 -0.01 -0.01 0.01 0.01 -0.01 0.00 12 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.36 0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.38 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 -0.18 0.53 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 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 46 47 48 A A A Frequencies -- 3055.5478 3071.1507 3079.0117 Red. masses -- 1.0353 1.0355 1.0633 Frc consts -- 5.6952 5.7546 5.9392 IR Inten -- 20.2334 12.1252 10.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.04 0.00 0.00 0.00 2 1 -0.03 -0.02 0.00 -0.46 -0.35 -0.04 0.00 0.00 0.00 3 1 0.02 -0.01 0.00 0.52 -0.34 0.00 -0.01 0.00 0.00 4 1 0.00 0.01 -0.02 0.00 0.33 -0.40 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 -0.03 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 10 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.33 -0.25 0.74 11 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.32 0.38 0.07 12 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.19 -0.15 0.48 -0.01 0.01 -0.03 -0.02 0.02 -0.06 14 1 0.41 0.12 -0.31 -0.03 -0.01 0.02 0.08 0.02 -0.06 15 1 -0.39 0.52 0.07 0.01 -0.02 0.00 -0.01 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 -- 3118.7720 3135.7353 3141.8130 Red. masses -- 1.1007 1.1009 1.1036 Frc consts -- 6.3078 6.3779 6.4181 IR Inten -- 4.4710 27.9160 18.3660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.02 0.01 0.00 0.05 0.04 0.00 0.06 0.05 0.01 3 1 0.03 -0.02 0.00 0.04 -0.03 0.00 0.05 -0.03 0.00 4 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 0.04 -0.04 0.02 -0.03 0.04 -0.01 -0.03 0.03 -0.02 10 1 -0.12 0.09 -0.29 0.07 -0.05 0.17 0.13 -0.09 0.30 11 1 -0.36 0.43 0.10 0.31 -0.38 -0.09 0.26 -0.32 -0.08 12 6 -0.06 0.04 -0.01 -0.05 0.00 0.06 -0.02 0.04 -0.06 13 1 0.13 -0.10 0.35 -0.10 0.07 -0.22 0.25 -0.18 0.63 14 1 0.24 0.09 -0.20 0.54 0.18 -0.41 -0.26 -0.07 0.18 15 1 0.32 -0.44 -0.06 0.21 -0.31 -0.03 0.19 -0.26 -0.05 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 -- 3148.0615 3161.2065 3820.4739 Red. masses -- 1.1023 1.1030 1.0683 Frc consts -- 6.4361 6.4943 9.1874 IR Inten -- 7.5383 9.9379 58.4643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.01 0.01 0.08 -0.05 0.00 0.00 0.00 2 1 0.53 0.43 0.05 -0.34 -0.25 -0.04 0.00 0.00 0.00 3 1 0.58 -0.39 -0.01 0.26 -0.16 -0.01 0.00 0.00 0.00 4 1 -0.02 -0.06 0.07 0.00 -0.53 0.66 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 -0.04 0.05 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 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.03 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.05 0.01 -0.01 0.02 0.00 0.00 0.00 14 1 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.07 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.85 -0.15 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 -0.03 -0.05 0.01 ------------------- - 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 -- 943.940571449.313641658.57324 X 0.99873 0.01491 -0.04807 Y -0.01336 0.99939 0.03237 Z 0.04852 -0.03169 0.99832 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09176 0.05976 0.05222 Rotational constants (GHZ): 1.91192 1.24524 1.08813 1 imaginary frequencies ignored. Zero-point vibrational energy 421344.3 (Joules/Mol) 100.70369 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.20 110.62 180.42 282.86 293.95 (Kelvin) 300.84 330.17 337.79 386.35 456.32 496.64 520.02 706.99 844.11 955.12 995.86 1130.67 1199.35 1308.02 1376.98 1406.74 1471.72 1489.51 1527.25 1567.24 1609.40 1684.18 1725.15 1759.50 1815.59 1909.93 1945.02 1970.96 2001.55 2034.58 2046.16 2059.24 2144.19 2146.24 2161.58 2169.42 2177.16 2524.18 4358.66 4396.25 4418.70 4430.01 4487.21 4511.62 4520.36 4529.35 4548.27 5496.80 Zero-point correction= 0.160482 (Hartree/Particle) Thermal correction to Energy= 0.171068 Thermal correction to Enthalpy= 0.172013 Thermal correction to Gibbs Free Energy= 0.124022 Sum of electronic and zero-point Energies= -497.650770 Sum of electronic and thermal Energies= -497.640183 Sum of electronic and thermal Enthalpies= -497.639239 Sum of electronic and thermal Free Energies= -497.687229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.347 37.618 101.004 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.208 Vibrational 105.570 31.656 29.805 Vibration 1 0.598 1.970 4.264 Vibration 2 0.599 1.965 3.969 Vibration 3 0.610 1.928 3.015 Vibration 4 0.636 1.845 2.165 Vibration 5 0.640 1.834 2.094 Vibration 6 0.642 1.827 2.052 Vibration 7 0.652 1.796 1.883 Vibration 8 0.655 1.788 1.842 Vibration 9 0.673 1.731 1.606 Vibration 10 0.704 1.641 1.325 Vibration 11 0.724 1.585 1.188 Vibration 12 0.736 1.552 1.116 Vibration 13 0.847 1.269 0.680 Vibration 14 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.899265D-57 -57.046112 -131.353528 Total V=0 0.589007D+17 16.770120 38.614629 Vib (Bot) 0.135150D-70 -70.869182 -163.182323 Vib (Bot) 1 0.311854D+01 0.493951 1.137364 Vib (Bot) 2 0.267987D+01 0.428113 0.985768 Vib (Bot) 3 0.162758D+01 0.211542 0.487093 Vib (Bot) 4 0.101554D+01 0.006696 0.015419 Vib (Bot) 5 0.974346D+00 -0.011287 -0.025988 Vib (Bot) 6 0.950215D+00 -0.022178 -0.051067 Vib (Bot) 7 0.858463D+00 -0.066278 -0.152612 Vib (Bot) 8 0.837156D+00 -0.077193 -0.177744 Vib (Bot) 9 0.720247D+00 -0.142519 -0.328161 Vib (Bot) 10 0.593716D+00 -0.226421 -0.521354 Vib (Bot) 11 0.536160D+00 -0.270706 -0.623322 Vib (Bot) 12 0.506633D+00 -0.295306 -0.679968 Vib (Bot) 13 0.337021D+00 -0.472344 -1.087611 Vib (Bot) 14 0.257992D+00 -0.588394 -1.354827 Vib (V=0) 0.885217D+03 2.947050 6.785833 Vib (V=0) 1 0.365837D+01 0.563287 1.297016 Vib (V=0) 2 0.322611D+01 0.508680 1.171278 Vib (V=0) 3 0.220265D+01 0.342945 0.789660 Vib (V=0) 4 0.163195D+01 0.212708 0.489778 Vib (V=0) 5 0.159515D+01 0.202801 0.466967 Vib (V=0) 6 0.157374D+01 0.196932 0.453452 Vib (V=0) 7 0.149346D+01 0.174193 0.401094 Vib (V=0) 8 0.147511D+01 0.168823 0.388729 Vib (V=0) 9 0.137679D+01 0.138867 0.319753 Vib (V=0) 10 0.127621D+01 0.105921 0.243893 Vib (V=0) 11 0.123312D+01 0.091006 0.209549 Vib (V=0) 12 0.121181D+01 0.083436 0.192117 Vib (V=0) 13 0.110298D+01 0.042567 0.098014 Vib (V=0) 14 0.106264D+01 0.026385 0.060753 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.539222D+06 5.731767 13.197882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001113 0.000002314 0.000000490 2 1 -0.000000311 -0.000001059 0.000001351 3 1 0.000001327 0.000000137 0.000001565 4 1 0.000002130 -0.000000005 0.000000543 5 6 -0.000006954 -0.000000793 -0.000002222 6 1 0.000002674 0.000001148 -0.000000207 7 6 -0.000001234 -0.000011269 0.000015775 8 1 0.000001148 0.000002038 -0.000008669 9 6 -0.000001081 -0.000001623 0.000000322 10 1 -0.000000702 0.000000693 0.000001429 11 1 -0.000001172 -0.000001373 -0.000001354 12 6 0.000000762 -0.000002434 -0.000000573 13 1 0.000000217 -0.000001583 -0.000000507 14 1 -0.000000225 -0.000001464 -0.000000200 15 1 0.000001759 -0.000001368 -0.000000557 16 8 0.000008911 -0.000009341 -0.000014073 17 8 -0.000005454 0.000017464 0.000018853 18 1 0.000001483 -0.000002753 -0.000003879 19 8 -0.000032357 0.000044000 -0.000007767 20 8 0.000027965 -0.000032728 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044000 RMS 0.000010444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046553 RMS 0.000005418 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 --- -0.10336 0.00184 0.00218 0.00271 0.00376 Eigenvalues --- 0.00465 0.00868 0.01438 0.02978 0.03078 Eigenvalues --- 0.03433 0.03743 0.03975 0.04416 0.04463 Eigenvalues --- 0.04599 0.04632 0.05088 0.06585 0.07023 Eigenvalues --- 0.07271 0.10150 0.11552 0.11712 0.12142 Eigenvalues --- 0.12618 0.13253 0.14259 0.15073 0.15591 Eigenvalues --- 0.16077 0.17085 0.19087 0.20529 0.22201 Eigenvalues --- 0.24770 0.27207 0.28396 0.29067 0.29836 Eigenvalues --- 0.31143 0.31809 0.33763 0.33932 0.34069 Eigenvalues --- 0.34222 0.34483 0.34700 0.34814 0.34932 Eigenvalues --- 0.35208 0.35462 0.46559 0.52341 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A33 1 0.76233 -0.55322 -0.18453 0.09652 -0.07509 A19 D25 R10 D27 D26 1 -0.07236 -0.06915 0.06644 -0.06140 -0.05771 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015377 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05748 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R3 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R4 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R5 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R6 2.91722 0.00000 0.00000 0.00003 0.00003 2.91725 R7 2.67990 -0.00001 0.00000 -0.00002 -0.00002 2.67988 R8 2.48354 0.00000 0.00000 0.00006 0.00006 2.48360 R9 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R10 2.60520 -0.00001 0.00000 -0.00005 -0.00005 2.60515 R11 2.39880 0.00000 0.00000 -0.00003 -0.00003 2.39876 R12 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R13 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R14 2.89185 0.00000 0.00000 -0.00001 -0.00001 2.89184 R15 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R16 2.05812 0.00000 0.00000 0.00000 0.00000 2.05811 R17 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R18 2.63367 -0.00002 0.00000 -0.00008 -0.00008 2.63360 R19 1.82100 0.00000 0.00000 0.00000 0.00000 1.82100 R20 2.68777 0.00005 0.00000 0.00015 0.00015 2.68792 A1 1.89390 0.00000 0.00000 0.00000 0.00000 1.89390 A2 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A3 1.92186 0.00000 0.00000 0.00001 0.00001 1.92187 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90255 A5 1.91292 0.00000 0.00000 -0.00001 -0.00001 1.91291 A6 1.93552 0.00000 0.00000 0.00000 0.00000 1.93553 A7 1.94093 0.00000 0.00000 0.00001 0.00001 1.94094 A8 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 A9 1.89430 0.00000 0.00000 -0.00001 -0.00001 1.89430 A10 1.84820 0.00000 0.00000 -0.00001 -0.00001 1.84819 A11 1.90922 0.00000 0.00000 0.00002 0.00002 1.90924 A12 1.80987 0.00000 0.00000 -0.00001 -0.00001 1.80985 A13 1.53197 0.00000 0.00000 -0.00002 -0.00002 1.53195 A14 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 A15 1.88372 0.00000 0.00000 -0.00001 -0.00001 1.88371 A16 1.92683 0.00000 0.00000 -0.00009 -0.00009 1.92674 A17 1.93428 0.00000 0.00000 0.00011 0.00011 1.93439 A18 2.04240 0.00000 0.00000 0.00001 0.00001 2.04240 A19 2.32760 -0.00001 0.00000 -0.00003 -0.00003 2.32757 A20 1.87184 0.00000 0.00000 -0.00001 -0.00001 1.87183 A21 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A22 1.97279 0.00000 0.00000 0.00000 0.00000 1.97279 A23 1.87092 0.00000 0.00000 0.00000 0.00000 1.87093 A24 1.92533 0.00000 0.00000 0.00000 0.00000 1.92532 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91793 A26 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A27 1.92407 0.00000 0.00000 0.00000 0.00000 1.92408 A28 1.94360 0.00000 0.00000 -0.00001 -0.00001 1.94360 A29 1.88836 0.00000 0.00000 0.00001 0.00001 1.88837 A30 1.88956 0.00000 0.00000 0.00000 0.00000 1.88956 A31 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 A32 1.81646 0.00000 0.00000 0.00001 0.00001 1.81647 A33 1.63007 0.00000 0.00000 0.00003 0.00003 1.63010 A34 1.93012 0.00000 0.00000 0.00001 0.00001 1.93013 A35 1.75685 0.00001 0.00000 0.00002 0.00002 1.75687 D1 -1.06609 0.00000 0.00000 0.00025 0.00025 -1.06584 D2 1.06959 0.00000 0.00000 0.00025 0.00025 1.06984 D3 3.11610 0.00000 0.00000 0.00023 0.00023 3.11633 D4 1.01606 0.00000 0.00000 0.00026 0.00026 1.01632 D5 -3.13144 0.00000 0.00000 0.00026 0.00026 -3.13118 D6 -1.08493 0.00000 0.00000 0.00023 0.00023 -1.08470 D7 3.11748 0.00000 0.00000 0.00025 0.00025 3.11772 D8 -1.03003 0.00000 0.00000 0.00025 0.00025 -1.02978 D9 1.01649 0.00000 0.00000 0.00022 0.00022 1.01671 D10 2.57534 0.00000 0.00000 0.00002 0.00002 2.57537 D11 -1.74977 0.00000 0.00000 -0.00010 -0.00010 -1.74987 D12 0.63479 0.00000 0.00000 -0.00009 -0.00009 0.63470 D13 -1.52548 0.00000 0.00000 0.00003 0.00003 -1.52545 D14 0.43259 0.00000 0.00000 -0.00009 -0.00009 0.43251 D15 2.81715 0.00000 0.00000 -0.00008 -0.00008 2.81707 D16 0.48396 0.00000 0.00000 0.00004 0.00004 0.48400 D17 2.44203 0.00000 0.00000 -0.00008 -0.00008 2.44195 D18 -1.45660 0.00000 0.00000 -0.00007 -0.00007 -1.45667 D19 -2.95207 0.00000 0.00000 -0.00002 -0.00002 -2.95209 D20 1.21056 0.00000 0.00000 -0.00005 -0.00005 1.21052 D21 -0.75502 0.00000 0.00000 -0.00004 -0.00004 -0.75506 D22 -0.08977 0.00000 0.00000 -0.00008 -0.00008 -0.08984 D23 -2.19019 0.00000 0.00000 -0.00006 -0.00006 -2.19024 D24 1.80131 0.00000 0.00000 -0.00009 -0.00009 1.80123 D25 -0.94038 0.00000 0.00000 0.00016 0.00016 -0.94022 D26 -2.96011 0.00000 0.00000 0.00016 0.00016 -2.95995 D27 1.18546 0.00000 0.00000 0.00015 0.00015 1.18561 D28 0.79088 0.00000 0.00000 0.00008 0.00008 0.79096 D29 -1.22884 0.00000 0.00000 0.00008 0.00008 -1.22876 D30 2.91672 0.00000 0.00000 0.00007 0.00007 2.91679 D31 3.02464 0.00000 0.00000 0.00016 0.00016 3.02480 D32 1.00491 0.00000 0.00000 0.00016 0.00016 1.00508 D33 -1.13271 0.00000 0.00000 0.00015 0.00015 -1.13255 D34 3.05661 0.00000 0.00000 -0.00007 -0.00007 3.05654 D35 1.40631 0.00000 0.00000 -0.00009 -0.00009 1.40622 D36 -0.82385 0.00000 0.00000 -0.00007 -0.00007 -0.82392 D37 -0.34795 0.00000 0.00000 0.00006 0.00006 -0.34789 D38 1.00461 0.00000 0.00000 0.00001 0.00001 1.00462 D39 3.09531 0.00000 0.00000 0.00003 0.00003 3.09533 D40 -1.10054 0.00000 0.00000 0.00002 0.00002 -1.10052 D41 3.10009 0.00000 0.00000 0.00000 0.00000 3.10009 D42 -1.09240 0.00000 0.00000 0.00001 0.00001 -1.09238 D43 0.99494 0.00000 0.00000 0.00001 0.00001 0.99495 D44 -1.12396 0.00000 0.00000 0.00001 0.00001 -1.12396 D45 0.96674 0.00000 0.00000 0.00002 0.00002 0.96676 D46 3.05408 0.00000 0.00000 0.00001 0.00001 3.05409 D47 0.62122 0.00000 0.00000 0.00001 0.00001 0.62123 D48 -1.90122 0.00000 0.00000 0.00081 0.00081 -1.90042 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-8.599939D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5437 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4181 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3142 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5045 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3786 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2694 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3937 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9636 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4223 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6577 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1147 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0085 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6025 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8973 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.207 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6858 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.5357 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.894 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.3904 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.6978 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.7754 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.1239 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.9295 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3994 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.8259 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.0206 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.3617 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2483 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.9622 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.0326 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.196 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.313 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.889 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.8731 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2413 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.3603 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1953 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2638 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7902 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.0755 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.3959 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5879 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6604 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.0826 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.2831 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 178.5395 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2161 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.4182 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.1618 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.6182 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.0161 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 58.2403 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 147.5563 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -100.2544 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 36.3708 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -87.4035 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 24.7859 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 161.411 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 27.7287 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 139.918 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -83.4568 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.1411 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 69.3601 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -43.2596 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -5.1432 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -125.4886 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 103.2077 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -53.88 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -169.6018 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 67.9216 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 45.3143 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -70.4074 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 167.1159 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 173.299 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 57.5773 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -64.8994 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 175.1311 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 80.5756 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -47.2029 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -19.936 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.5597 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.3481 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -63.0561 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 177.6219 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -62.5897 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 57.0061 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -64.3983 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.3902 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 174.9859 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.5932 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 1 hours 11 minutes 2.4 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 05:28:56 2017.