Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343682/Gau-15351.inp" -scrdir="/scratch/7343682/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 15369. 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-ts096.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 -1.56467 1.64046 0.644 1 -0.93482 2.51008 0.86109 1 -2.53315 2.00281 0.28323 1 -1.71616 1.08305 1.57218 6 -0.902 0.78763 -0.42557 1 -0.71782 1.3608 -1.34271 6 0.4393 0.0904 -0.0516 1 0.1138 -0.85021 -0.97297 6 1.73821 0.82046 -0.32515 1 1.83912 1.6564 0.38464 1 1.65083 1.26719 -1.32313 6 2.9863 -0.07206 -0.25515 1 2.9202 -0.8959 -0.97495 1 3.88145 0.51366 -0.49105 1 3.11219 -0.50266 0.74244 8 -1.76188 -0.32364 -0.74879 8 -0.9498 -1.15085 -1.59829 1 -1.25033 -1.23599 0.77915 8 0.50038 -0.477 1.19678 8 -0.60722 -1.36233 1.52067 Add virtual bond connecting atoms C7 and H8 Dist= 2.56D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.52 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4418 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3563 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5149 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3726 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2699 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1013 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.536 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.096 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4372 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4545 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1239 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4319 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5226 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0159 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.838 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.8244 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6116 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.2405 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.28 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8621 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3846 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.8518 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.5981 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.6448 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.2196 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.665 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.9884 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.9819 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.4021 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.147 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 106.9924 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.1077 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5321 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7098 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0506 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.968 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.0895 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.3357 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0451 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0601 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2304 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.8363 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6324 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.8506 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 104.4952 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.6653 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 66.0368 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -177.5317 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.9408 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -175.3571 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -58.9255 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.8875 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -54.1854 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 62.2462 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.8371 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -90.8113 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 42.2009 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.0832 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 35.2685 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 168.2806 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.9448 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 149.2965 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -77.6914 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.4171 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.75 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -46.164 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -13.9604 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -134.0359 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 102.7409 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 71.4759 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -43.4259 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -165.3978 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 171.6379 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 56.736 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -65.2359 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -64.6007 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -179.5026 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 58.5255 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 50.7025 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -45.5409 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -172.0332 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -12.3272 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.8003 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.3635 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.6051 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3794 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.8162 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.2152 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.4745 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.0887 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.1201 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.0825 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -8.7374 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 -1.564665 1.640461 0.644002 2 1 0 -0.934820 2.510084 0.861091 3 1 0 -2.533146 2.002808 0.283231 4 1 0 -1.716164 1.083049 1.572180 5 6 0 -0.902000 0.787633 -0.425572 6 1 0 -0.717817 1.360796 -1.342707 7 6 0 0.439296 0.090402 -0.051604 8 1 0 0.113795 -0.850205 -0.972972 9 6 0 1.738211 0.820458 -0.325147 10 1 0 1.839119 1.656403 0.384639 11 1 0 1.650828 1.267189 -1.323132 12 6 0 2.986301 -0.072064 -0.255149 13 1 0 2.920200 -0.895895 -0.974954 14 1 0 3.881454 0.513659 -0.491049 15 1 0 3.112188 -0.502661 0.742436 16 8 0 -1.761882 -0.323641 -0.748791 17 8 0 -0.949800 -1.150851 -1.598292 18 1 0 -1.250332 -1.235990 0.779151 19 8 0 0.500381 -0.477000 1.196776 20 8 0 -0.607220 -1.362331 1.520669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095480 0.000000 3 H 1.095174 1.773668 0.000000 4 H 1.093240 1.775549 1.781798 0.000000 5 C 1.520010 2.150213 2.153994 2.177417 0.000000 6 H 2.177700 2.494931 2.520173 3.093607 1.097076 7 C 2.627244 2.928492 3.550327 2.875418 1.557260 8 H 3.411048 3.969247 4.089502 3.682936 2.003497 9 C 3.538452 3.377439 4.473541 3.949875 2.642324 10 H 3.413688 2.941176 4.387138 3.791969 2.987463 11 H 3.787921 3.605717 4.541715 4.444477 2.748185 12 C 4.944948 4.825834 5.921085 5.175577 3.985851 13 H 5.400753 5.461953 6.302737 5.648007 4.212517 14 H 5.676111 5.386139 6.630548 5.992866 4.791741 15 H 5.145446 5.046681 6.193387 5.149363 4.375249 16 O 2.415877 3.362402 2.659376 2.714364 1.441804 17 O 3.632818 4.410355 3.999085 3.953418 2.266115 18 H 2.896729 3.760230 3.518716 2.494762 2.380702 19 O 3.008923 3.330939 4.023220 2.736376 2.489575 20 O 3.271392 3.941822 4.069964 2.685571 2.914978 6 7 8 9 10 6 H 0.000000 7 C 2.149362 0.000000 8 H 2.390985 1.356323 0.000000 9 C 2.712834 1.514922 2.418578 0.000000 10 H 3.099843 2.145267 3.332107 1.101264 0.000000 11 H 2.370575 2.114100 2.639780 1.096895 1.761653 12 C 4.117810 2.560285 3.061383 1.535977 2.170934 13 H 4.296867 2.824932 2.806778 2.182937 3.087305 14 H 4.753552 3.495813 4.035793 2.171437 2.498765 15 H 4.742281 2.850715 3.471854 2.185907 2.531853 16 O 2.068849 2.345780 1.961043 3.706628 4.262915 17 O 2.535254 2.421268 1.269901 3.568243 4.426145 18 H 3.395460 2.303109 2.253798 3.792076 4.250445 19 O 3.363105 1.372636 2.235294 2.351993 2.646355 20 O 3.953046 2.382786 2.645823 3.697655 4.048196 11 12 13 14 15 11 H 0.000000 12 C 2.172021 0.000000 13 H 2.532087 1.095986 0.000000 14 H 2.497171 1.095454 1.773419 0.000000 15 H 3.087801 1.093818 1.772264 1.773742 0.000000 16 O 3.808831 4.780399 4.722342 5.710932 5.100232 17 O 3.561727 4.296592 3.928162 5.228537 4.732748 18 H 4.370610 4.513708 4.537167 5.568654 4.423878 19 O 3.273478 2.907208 3.278324 3.906637 2.651154 20 O 4.483343 4.210904 4.346077 5.264460 3.895982 16 17 18 19 20 16 O 0.000000 17 O 1.437152 0.000000 18 H 1.851667 2.397875 0.000000 19 O 2.987739 3.220172 1.953323 0.000000 20 O 2.750013 3.144837 0.989648 1.454475 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 -1.564665 1.640461 0.644002 2 1 0 -0.934820 2.510084 0.861091 3 1 0 -2.533146 2.002808 0.283231 4 1 0 -1.716164 1.083049 1.572180 5 6 0 -0.902000 0.787633 -0.425572 6 1 0 -0.717817 1.360796 -1.342707 7 6 0 0.439296 0.090402 -0.051604 8 1 0 0.113795 -0.850205 -0.972972 9 6 0 1.738211 0.820458 -0.325147 10 1 0 1.839119 1.656403 0.384639 11 1 0 1.650828 1.267189 -1.323132 12 6 0 2.986301 -0.072064 -0.255149 13 1 0 2.920200 -0.895895 -0.974954 14 1 0 3.881454 0.513659 -0.491049 15 1 0 3.112188 -0.502661 0.742436 16 8 0 -1.761882 -0.323641 -0.748791 17 8 0 -0.949800 -1.150851 -1.598292 18 1 0 -1.250332 -1.235990 0.779151 19 8 0 0.500381 -0.477000 1.196776 20 8 0 -0.607220 -1.362331 1.520669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894042 1.1607711 1.1465443 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 514.5943338195 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 = 514.5823493008 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-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) = -497.810821474 A.U. after 20 cycles NFock= 20 Conv=0.50D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.83845845D+02 **** Warning!!: The largest beta MO coefficient is 0.84196560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-01 9.44D-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= 1.72D-02 2.32D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.58D-04 3.11D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-05 4.27D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-07 5.34D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-09 5.27D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-11 4.41D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-13 3.82D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 7.60D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 5.61D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.69D-14 1.16D-08. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.94D-15 4.41D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.85D-15 4.88D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 501 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 -- -19.36203 -19.33346 -19.32540 -19.31112 -10.38648 Alpha occ. eigenvalues -- -10.37706 -10.31993 -10.30446 -10.29342 -1.26234 Alpha occ. eigenvalues -- -1.23238 -1.05584 -0.99455 -0.90746 -0.86775 Alpha occ. eigenvalues -- -0.80689 -0.73831 -0.71494 -0.63959 -0.61768 Alpha occ. eigenvalues -- -0.61293 -0.57182 -0.55779 -0.54183 -0.53027 Alpha occ. eigenvalues -- -0.51255 -0.50697 -0.49819 -0.49266 -0.47611 Alpha occ. eigenvalues -- -0.45591 -0.44967 -0.44585 -0.42480 -0.39448 Alpha occ. eigenvalues -- -0.35682 -0.31419 Alpha virt. eigenvalues -- 0.02430 0.03191 0.03827 0.04228 0.05223 Alpha virt. eigenvalues -- 0.05462 0.05537 0.06058 0.06595 0.07366 Alpha virt. eigenvalues -- 0.07902 0.08095 0.09438 0.10000 0.10734 Alpha virt. eigenvalues -- 0.11151 0.11565 0.11943 0.12263 0.12465 Alpha virt. eigenvalues -- 0.13042 0.13378 0.13699 0.14440 0.14863 Alpha virt. eigenvalues -- 0.15391 0.16130 0.16532 0.16908 0.17100 Alpha virt. eigenvalues -- 0.18360 0.19095 0.19323 0.19878 0.20417 Alpha virt. eigenvalues -- 0.20926 0.21367 0.22338 0.22761 0.22920 Alpha virt. eigenvalues -- 0.23191 0.23459 0.24129 0.24765 0.24845 Alpha virt. eigenvalues -- 0.25788 0.26198 0.26462 0.27151 0.27660 Alpha virt. eigenvalues -- 0.27737 0.28234 0.28627 0.29366 0.29903 Alpha virt. eigenvalues -- 0.30293 0.30593 0.32256 0.32874 0.33111 Alpha virt. eigenvalues -- 0.33509 0.33914 0.34324 0.34824 0.35189 Alpha virt. eigenvalues -- 0.35747 0.36649 0.37111 0.37252 0.38115 Alpha virt. eigenvalues -- 0.38270 0.38510 0.38817 0.39018 0.39605 Alpha virt. eigenvalues -- 0.39637 0.40369 0.41290 0.41505 0.42052 Alpha virt. eigenvalues -- 0.42463 0.42762 0.43655 0.44077 0.44565 Alpha virt. eigenvalues -- 0.45059 0.45259 0.45521 0.46600 0.47150 Alpha virt. eigenvalues -- 0.47543 0.48095 0.48614 0.48995 0.49793 Alpha virt. eigenvalues -- 0.50060 0.50546 0.51196 0.51965 0.52419 Alpha virt. eigenvalues -- 0.53455 0.53768 0.54070 0.54589 0.54921 Alpha virt. eigenvalues -- 0.55670 0.56040 0.56650 0.57401 0.58249 Alpha virt. eigenvalues -- 0.58558 0.58729 0.59227 0.60112 0.60997 Alpha virt. eigenvalues -- 0.61489 0.61957 0.62791 0.63839 0.64745 Alpha virt. eigenvalues -- 0.65637 0.66713 0.66876 0.68407 0.69260 Alpha virt. eigenvalues -- 0.70517 0.71733 0.71870 0.72549 0.73359 Alpha virt. eigenvalues -- 0.73874 0.74339 0.75076 0.75384 0.75639 Alpha virt. eigenvalues -- 0.76762 0.77920 0.78270 0.78901 0.79714 Alpha virt. eigenvalues -- 0.80134 0.80963 0.81556 0.82179 0.82647 Alpha virt. eigenvalues -- 0.82868 0.84187 0.84572 0.85607 0.86001 Alpha virt. eigenvalues -- 0.86995 0.87438 0.87636 0.88747 0.89719 Alpha virt. eigenvalues -- 0.89947 0.90574 0.91189 0.91493 0.92673 Alpha virt. eigenvalues -- 0.93216 0.93748 0.94093 0.94459 0.94722 Alpha virt. eigenvalues -- 0.95486 0.96638 0.97134 0.97331 0.97729 Alpha virt. eigenvalues -- 0.98828 0.99019 1.00799 1.01112 1.01424 Alpha virt. eigenvalues -- 1.02173 1.02689 1.02867 1.03541 1.03835 Alpha virt. eigenvalues -- 1.04822 1.05814 1.06660 1.07659 1.08586 Alpha virt. eigenvalues -- 1.09148 1.09401 1.10201 1.11096 1.11841 Alpha virt. eigenvalues -- 1.12045 1.12856 1.13528 1.14409 1.15253 Alpha virt. eigenvalues -- 1.15428 1.16552 1.17529 1.18233 1.18944 Alpha virt. eigenvalues -- 1.19445 1.19958 1.20091 1.21700 1.22286 Alpha virt. eigenvalues -- 1.23635 1.24781 1.25044 1.25531 1.25714 Alpha virt. eigenvalues -- 1.26553 1.27078 1.27980 1.28792 1.29685 Alpha virt. eigenvalues -- 1.30624 1.31764 1.31951 1.33549 1.34367 Alpha virt. eigenvalues -- 1.35053 1.35173 1.36081 1.37445 1.37887 Alpha virt. eigenvalues -- 1.38496 1.39440 1.40469 1.41477 1.42622 Alpha virt. eigenvalues -- 1.43172 1.43608 1.44597 1.46222 1.47126 Alpha virt. eigenvalues -- 1.47511 1.47942 1.48870 1.49589 1.50288 Alpha virt. eigenvalues -- 1.50833 1.51443 1.52867 1.53712 1.54647 Alpha virt. eigenvalues -- 1.55078 1.56133 1.56562 1.56862 1.57322 Alpha virt. eigenvalues -- 1.58132 1.58205 1.58618 1.59736 1.60507 Alpha virt. eigenvalues -- 1.61074 1.62302 1.62837 1.63773 1.64152 Alpha virt. eigenvalues -- 1.64441 1.65684 1.66106 1.66415 1.67228 Alpha virt. eigenvalues -- 1.68072 1.68224 1.69558 1.70576 1.71191 Alpha virt. eigenvalues -- 1.72298 1.73529 1.74190 1.74671 1.75096 Alpha virt. eigenvalues -- 1.76172 1.77507 1.78821 1.79628 1.80093 Alpha virt. eigenvalues -- 1.80709 1.82030 1.83029 1.83103 1.83846 Alpha virt. eigenvalues -- 1.84230 1.86459 1.87497 1.88364 1.89702 Alpha virt. eigenvalues -- 1.90685 1.90993 1.92262 1.93368 1.95161 Alpha virt. eigenvalues -- 1.95313 1.95808 1.97554 1.99782 2.00632 Alpha virt. eigenvalues -- 2.01117 2.03632 2.04511 2.05552 2.07087 Alpha virt. eigenvalues -- 2.07990 2.09227 2.09422 2.10122 2.11232 Alpha virt. eigenvalues -- 2.11630 2.11715 2.13293 2.13944 2.14838 Alpha virt. eigenvalues -- 2.15767 2.16905 2.17174 2.17729 2.20258 Alpha virt. eigenvalues -- 2.21182 2.22603 2.23844 2.24889 2.25848 Alpha virt. eigenvalues -- 2.27548 2.29567 2.30947 2.31412 2.31862 Alpha virt. eigenvalues -- 2.32780 2.34359 2.35740 2.37450 2.38371 Alpha virt. eigenvalues -- 2.40228 2.41290 2.41933 2.44363 2.45609 Alpha virt. eigenvalues -- 2.48264 2.48730 2.49086 2.50440 2.52494 Alpha virt. eigenvalues -- 2.54414 2.57158 2.57800 2.60291 2.61477 Alpha virt. eigenvalues -- 2.62786 2.62998 2.64144 2.66454 2.68918 Alpha virt. eigenvalues -- 2.70321 2.71215 2.72706 2.74227 2.75773 Alpha virt. eigenvalues -- 2.77040 2.78970 2.80059 2.82598 2.84254 Alpha virt. eigenvalues -- 2.85267 2.88200 2.90361 2.91099 2.95706 Alpha virt. eigenvalues -- 2.96945 2.98257 2.99011 3.00947 3.03258 Alpha virt. eigenvalues -- 3.04139 3.06258 3.08856 3.09568 3.11780 Alpha virt. eigenvalues -- 3.13861 3.16589 3.17948 3.19743 3.20934 Alpha virt. eigenvalues -- 3.22054 3.22885 3.23636 3.24815 3.26973 Alpha virt. eigenvalues -- 3.28409 3.30089 3.31390 3.33405 3.34516 Alpha virt. eigenvalues -- 3.37289 3.38000 3.38796 3.39834 3.40595 Alpha virt. eigenvalues -- 3.42622 3.43437 3.44695 3.45354 3.47183 Alpha virt. eigenvalues -- 3.48545 3.50087 3.51323 3.51892 3.52529 Alpha virt. eigenvalues -- 3.54592 3.55956 3.57531 3.58027 3.59177 Alpha virt. eigenvalues -- 3.60618 3.62785 3.64472 3.65333 3.66844 Alpha virt. eigenvalues -- 3.66872 3.68421 3.68863 3.69527 3.71014 Alpha virt. eigenvalues -- 3.72554 3.74515 3.76104 3.77420 3.77631 Alpha virt. eigenvalues -- 3.78872 3.80723 3.82596 3.83778 3.85178 Alpha virt. eigenvalues -- 3.86315 3.88886 3.90052 3.92165 3.92809 Alpha virt. eigenvalues -- 3.93375 3.94596 3.96417 3.97017 3.98878 Alpha virt. eigenvalues -- 3.99800 4.01154 4.02006 4.04083 4.05349 Alpha virt. eigenvalues -- 4.05573 4.06821 4.07239 4.10121 4.11972 Alpha virt. eigenvalues -- 4.12855 4.13566 4.14596 4.18255 4.18965 Alpha virt. eigenvalues -- 4.21326 4.22770 4.23744 4.24588 4.25775 Alpha virt. eigenvalues -- 4.27236 4.28670 4.30837 4.32312 4.33318 Alpha virt. eigenvalues -- 4.34575 4.35920 4.37684 4.39701 4.40966 Alpha virt. eigenvalues -- 4.42149 4.42537 4.45458 4.47590 4.48186 Alpha virt. eigenvalues -- 4.49517 4.49910 4.50675 4.54714 4.55752 Alpha virt. eigenvalues -- 4.58186 4.58596 4.59517 4.61713 4.62577 Alpha virt. eigenvalues -- 4.63265 4.64852 4.65756 4.67930 4.70370 Alpha virt. eigenvalues -- 4.71003 4.72813 4.73737 4.74916 4.77630 Alpha virt. eigenvalues -- 4.79393 4.81534 4.82875 4.83505 4.86036 Alpha virt. eigenvalues -- 4.87116 4.89242 4.90964 4.93039 4.93726 Alpha virt. eigenvalues -- 4.94160 4.96999 4.98176 4.99058 5.01864 Alpha virt. eigenvalues -- 5.03420 5.04022 5.05075 5.06434 5.07100 Alpha virt. eigenvalues -- 5.09022 5.12931 5.14249 5.15116 5.16537 Alpha virt. eigenvalues -- 5.17824 5.18757 5.19923 5.21510 5.24695 Alpha virt. eigenvalues -- 5.25682 5.27448 5.28176 5.30498 5.32108 Alpha virt. eigenvalues -- 5.33871 5.38165 5.38612 5.41688 5.43219 Alpha virt. eigenvalues -- 5.44402 5.47304 5.48691 5.54564 5.55835 Alpha virt. eigenvalues -- 5.56438 5.59784 5.63004 5.65447 5.71574 Alpha virt. eigenvalues -- 5.72199 5.75765 5.84628 5.85025 5.88669 Alpha virt. eigenvalues -- 5.89211 5.90295 5.92287 5.94022 5.94534 Alpha virt. eigenvalues -- 5.99206 6.01231 6.03225 6.07296 6.12604 Alpha virt. eigenvalues -- 6.18221 6.22481 6.24289 6.27998 6.31134 Alpha virt. eigenvalues -- 6.37571 6.43502 6.47023 6.50018 6.50720 Alpha virt. eigenvalues -- 6.52651 6.55325 6.56935 6.59588 6.60307 Alpha virt. eigenvalues -- 6.62392 6.64142 6.65360 6.66147 6.70826 Alpha virt. eigenvalues -- 6.71806 6.73404 6.77440 6.79080 6.85714 Alpha virt. eigenvalues -- 6.87119 6.89908 6.91057 6.93155 6.94995 Alpha virt. eigenvalues -- 6.96686 6.99773 7.02894 7.05221 7.05720 Alpha virt. eigenvalues -- 7.08482 7.09868 7.12646 7.15510 7.25100 Alpha virt. eigenvalues -- 7.26348 7.30691 7.36884 7.41364 7.43371 Alpha virt. eigenvalues -- 7.46595 7.50014 7.57577 7.57886 7.65163 Alpha virt. eigenvalues -- 7.85369 7.94244 7.96448 8.14208 8.40281 Alpha virt. eigenvalues -- 8.46532 14.20350 15.09277 15.25837 15.49324 Alpha virt. eigenvalues -- 16.89639 17.25611 17.69663 18.05323 19.11479 Beta occ. eigenvalues -- -19.35759 -19.33280 -19.32466 -19.30129 -10.38047 Beta occ. eigenvalues -- -10.37658 -10.32019 -10.30435 -10.29322 -1.25465 Beta occ. eigenvalues -- -1.22300 -1.04947 -0.97733 -0.90111 -0.86344 Beta occ. eigenvalues -- -0.79901 -0.73526 -0.71033 -0.62529 -0.60543 Beta occ. eigenvalues -- -0.60160 -0.56651 -0.55281 -0.53564 -0.51839 Beta occ. eigenvalues -- -0.50686 -0.50260 -0.49459 -0.48737 -0.47131 Beta occ. eigenvalues -- -0.44869 -0.44675 -0.42971 -0.41620 -0.36673 Beta occ. eigenvalues -- -0.34345 Beta virt. eigenvalues -- -0.06465 0.02545 0.03247 0.03922 0.04328 Beta virt. eigenvalues -- 0.05337 0.05545 0.05685 0.06198 0.06739 Beta virt. eigenvalues -- 0.07468 0.08042 0.08293 0.09773 0.10100 Beta virt. eigenvalues -- 0.10851 0.11276 0.11692 0.12046 0.12466 Beta virt. eigenvalues -- 0.12555 0.13156 0.13421 0.13834 0.14532 Beta virt. eigenvalues -- 0.14972 0.15487 0.16280 0.16607 0.17019 Beta virt. eigenvalues -- 0.17235 0.18464 0.19426 0.19512 0.19990 Beta virt. eigenvalues -- 0.20662 0.21203 0.21558 0.22485 0.22992 Beta virt. eigenvalues -- 0.23046 0.23355 0.23658 0.24325 0.24877 Beta virt. eigenvalues -- 0.25183 0.25878 0.26276 0.26649 0.27356 Beta virt. eigenvalues -- 0.27846 0.27868 0.28432 0.28976 0.29634 Beta virt. eigenvalues -- 0.30053 0.30446 0.30794 0.32403 0.32996 Beta virt. eigenvalues -- 0.33250 0.33633 0.34391 0.34443 0.35027 Beta virt. eigenvalues -- 0.35273 0.35828 0.36734 0.37281 0.37406 Beta virt. eigenvalues -- 0.38332 0.38573 0.38700 0.38886 0.39156 Beta virt. eigenvalues -- 0.39683 0.39737 0.40461 0.41437 0.41649 Beta virt. eigenvalues -- 0.42115 0.42515 0.42880 0.43760 0.44146 Beta virt. eigenvalues -- 0.44649 0.45186 0.45423 0.45624 0.46729 Beta virt. eigenvalues -- 0.47291 0.47715 0.48199 0.48694 0.49220 Beta virt. eigenvalues -- 0.49921 0.50129 0.50633 0.51254 0.52292 Beta virt. eigenvalues -- 0.52523 0.53586 0.53863 0.54182 0.54707 Beta virt. eigenvalues -- 0.55054 0.55808 0.56150 0.56714 0.57473 Beta virt. eigenvalues -- 0.58357 0.58689 0.58829 0.59307 0.60197 Beta virt. eigenvalues -- 0.61114 0.61563 0.62033 0.62850 0.63950 Beta virt. eigenvalues -- 0.64817 0.65778 0.66813 0.66980 0.68490 Beta virt. eigenvalues -- 0.69375 0.70583 0.71815 0.71924 0.72666 Beta virt. eigenvalues -- 0.73501 0.73993 0.74452 0.75172 0.75474 Beta virt. eigenvalues -- 0.75780 0.76821 0.77960 0.78405 0.79120 Beta virt. eigenvalues -- 0.79791 0.80204 0.81061 0.81735 0.82233 Beta virt. eigenvalues -- 0.82724 0.82977 0.84281 0.84635 0.85701 Beta virt. eigenvalues -- 0.86104 0.87053 0.87551 0.87748 0.88816 Beta virt. eigenvalues -- 0.89794 0.90058 0.90662 0.91272 0.91540 Beta virt. eigenvalues -- 0.92742 0.93315 0.93916 0.94201 0.94545 Beta virt. eigenvalues -- 0.94812 0.95645 0.96749 0.97238 0.97455 Beta virt. eigenvalues -- 0.97795 0.98922 0.99091 1.00856 1.01157 Beta virt. eigenvalues -- 1.01483 1.02268 1.02814 1.03243 1.03644 Beta virt. eigenvalues -- 1.03882 1.04986 1.05893 1.06704 1.07739 Beta virt. eigenvalues -- 1.08695 1.09218 1.09435 1.10260 1.11195 Beta virt. eigenvalues -- 1.11928 1.12121 1.12913 1.13716 1.14566 Beta virt. eigenvalues -- 1.15331 1.15524 1.16608 1.17581 1.18306 Beta virt. eigenvalues -- 1.19023 1.19516 1.20036 1.20168 1.21843 Beta virt. eigenvalues -- 1.22353 1.23686 1.24892 1.25120 1.25608 Beta virt. eigenvalues -- 1.25855 1.26642 1.27159 1.27997 1.28894 Beta virt. eigenvalues -- 1.29760 1.30711 1.31832 1.32036 1.33584 Beta virt. eigenvalues -- 1.34459 1.35117 1.35281 1.36286 1.37516 Beta virt. eigenvalues -- 1.37985 1.38636 1.39603 1.40608 1.41547 Beta virt. eigenvalues -- 1.42760 1.43242 1.43683 1.44745 1.46396 Beta virt. eigenvalues -- 1.47250 1.47576 1.48085 1.48986 1.49756 Beta virt. eigenvalues -- 1.50369 1.51092 1.51609 1.52980 1.53789 Beta virt. eigenvalues -- 1.54738 1.55193 1.56260 1.56664 1.56955 Beta virt. eigenvalues -- 1.57427 1.58204 1.58309 1.58656 1.59882 Beta virt. eigenvalues -- 1.60654 1.61257 1.62421 1.62960 1.63848 Beta virt. eigenvalues -- 1.64276 1.64562 1.65783 1.66197 1.66583 Beta virt. eigenvalues -- 1.67332 1.68198 1.68365 1.69653 1.70680 Beta virt. eigenvalues -- 1.71336 1.72408 1.73691 1.74308 1.75011 Beta virt. eigenvalues -- 1.75277 1.76343 1.77711 1.78994 1.79820 Beta virt. eigenvalues -- 1.80254 1.80838 1.82134 1.83207 1.83473 Beta virt. eigenvalues -- 1.84049 1.84294 1.86599 1.87659 1.88490 Beta virt. eigenvalues -- 1.89797 1.90808 1.91118 1.92448 1.93568 Beta virt. eigenvalues -- 1.95405 1.95527 1.95933 1.97756 1.99893 Beta virt. eigenvalues -- 2.00831 2.01363 2.03911 2.04686 2.05691 Beta virt. eigenvalues -- 2.07393 2.08217 2.09330 2.09555 2.10265 Beta virt. eigenvalues -- 2.11370 2.11732 2.11855 2.13471 2.14113 Beta virt. eigenvalues -- 2.15031 2.15958 2.17000 2.17545 2.18007 Beta virt. eigenvalues -- 2.20369 2.21353 2.22836 2.24169 2.25102 Beta virt. eigenvalues -- 2.26118 2.27785 2.29709 2.31167 2.31580 Beta virt. eigenvalues -- 2.32101 2.33028 2.34591 2.36046 2.37599 Beta virt. eigenvalues -- 2.38685 2.40435 2.41520 2.42221 2.44662 Beta virt. eigenvalues -- 2.45838 2.48570 2.48944 2.49372 2.50716 Beta virt. eigenvalues -- 2.52819 2.54857 2.57390 2.58133 2.60631 Beta virt. eigenvalues -- 2.61668 2.63091 2.63303 2.64432 2.66703 Beta virt. eigenvalues -- 2.69172 2.70668 2.71511 2.72994 2.74508 Beta virt. eigenvalues -- 2.75976 2.77218 2.79197 2.80388 2.82857 Beta virt. eigenvalues -- 2.84462 2.85520 2.88557 2.90824 2.91299 Beta virt. eigenvalues -- 2.95957 2.97148 2.98627 2.99432 3.01197 Beta virt. eigenvalues -- 3.03707 3.04366 3.06503 3.09058 3.09906 Beta virt. eigenvalues -- 3.12304 3.14208 3.16831 3.18150 3.20010 Beta virt. eigenvalues -- 3.21153 3.22231 3.23224 3.23847 3.25044 Beta virt. eigenvalues -- 3.27166 3.28577 3.30253 3.31662 3.33796 Beta virt. eigenvalues -- 3.34917 3.37575 3.38262 3.39189 3.40079 Beta virt. eigenvalues -- 3.40891 3.42972 3.43649 3.44833 3.45549 Beta virt. eigenvalues -- 3.47310 3.48880 3.50297 3.51521 3.52070 Beta virt. eigenvalues -- 3.52792 3.54928 3.56164 3.57730 3.58193 Beta virt. eigenvalues -- 3.59380 3.60863 3.63168 3.64710 3.65486 Beta virt. eigenvalues -- 3.67077 3.67108 3.68616 3.68961 3.69713 Beta virt. eigenvalues -- 3.71281 3.72776 3.74623 3.76440 3.77702 Beta virt. eigenvalues -- 3.77864 3.79181 3.80935 3.82917 3.84168 Beta virt. eigenvalues -- 3.85406 3.86794 3.89411 3.90539 3.92310 Beta virt. eigenvalues -- 3.93017 3.93626 3.94995 3.96638 3.97180 Beta virt. eigenvalues -- 3.99460 4.00133 4.01386 4.02192 4.04421 Beta virt. eigenvalues -- 4.05624 4.05790 4.06986 4.07484 4.10440 Beta virt. eigenvalues -- 4.12223 4.13206 4.13725 4.14901 4.18539 Beta virt. eigenvalues -- 4.19212 4.21704 4.23037 4.24017 4.24886 Beta virt. eigenvalues -- 4.26068 4.27515 4.28924 4.31205 4.32442 Beta virt. eigenvalues -- 4.33655 4.35306 4.36166 4.38183 4.39943 Beta virt. eigenvalues -- 4.41190 4.42337 4.42808 4.45915 4.47712 Beta virt. eigenvalues -- 4.48520 4.49906 4.50063 4.51081 4.54979 Beta virt. eigenvalues -- 4.56097 4.58394 4.58773 4.59631 4.61861 Beta virt. eigenvalues -- 4.62732 4.63548 4.65050 4.66002 4.68212 Beta virt. eigenvalues -- 4.70515 4.71320 4.73051 4.73950 4.75255 Beta virt. eigenvalues -- 4.78042 4.79573 4.81684 4.83109 4.83696 Beta virt. eigenvalues -- 4.86171 4.87246 4.89398 4.91102 4.93159 Beta virt. eigenvalues -- 4.93884 4.94382 4.97212 4.98346 4.99274 Beta virt. eigenvalues -- 5.01976 5.03556 5.04168 5.05223 5.06681 Beta virt. eigenvalues -- 5.07277 5.09137 5.13134 5.14430 5.15365 Beta virt. eigenvalues -- 5.16634 5.17974 5.18932 5.20192 5.21773 Beta virt. eigenvalues -- 5.24912 5.25859 5.27643 5.28322 5.30661 Beta virt. eigenvalues -- 5.32317 5.34082 5.38429 5.38737 5.41904 Beta virt. eigenvalues -- 5.43393 5.44498 5.47576 5.48817 5.54914 Beta virt. eigenvalues -- 5.55999 5.56555 5.60015 5.63231 5.65973 Beta virt. eigenvalues -- 5.71780 5.72421 5.76043 5.84794 5.85340 Beta virt. eigenvalues -- 5.89052 5.89393 5.90774 5.92349 5.94114 Beta virt. eigenvalues -- 5.94658 5.99309 6.01384 6.03640 6.07573 Beta virt. eigenvalues -- 6.12782 6.19497 6.22895 6.24659 6.28421 Beta virt. eigenvalues -- 6.31665 6.38120 6.43800 6.47482 6.50343 Beta virt. eigenvalues -- 6.51007 6.52839 6.55402 6.57219 6.59908 Beta virt. eigenvalues -- 6.61021 6.63222 6.64643 6.66404 6.66987 Beta virt. eigenvalues -- 6.71070 6.72532 6.74371 6.78119 6.80016 Beta virt. eigenvalues -- 6.86639 6.87628 6.90371 6.91644 6.94130 Beta virt. eigenvalues -- 6.95643 6.97326 7.00730 7.03742 7.05898 Beta virt. eigenvalues -- 7.06463 7.09854 7.10603 7.14439 7.16194 Beta virt. eigenvalues -- 7.26543 7.27263 7.31819 7.37287 7.41938 Beta virt. eigenvalues -- 7.44163 7.47601 7.51242 7.58080 7.58343 Beta virt. eigenvalues -- 7.66461 7.86259 7.95833 7.96886 8.14515 Beta virt. eigenvalues -- 8.40768 8.46807 14.21553 15.09764 15.25979 Beta virt. eigenvalues -- 15.49617 16.89941 17.25759 17.69870 18.05447 Beta virt. eigenvalues -- 19.11794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001763 0.400520 0.433429 0.369476 -0.169774 -0.098904 2 H 0.400520 0.351382 0.004572 -0.016269 0.028908 -0.022854 3 H 0.433429 0.004572 0.383736 -0.002509 -0.030390 -0.023036 4 H 0.369476 -0.016269 -0.002509 0.393406 -0.059140 0.016521 5 C -0.169774 0.028908 -0.030390 -0.059140 6.179195 0.412058 6 H -0.098904 -0.022854 -0.023036 0.016521 0.412058 0.732477 7 C 0.031070 -0.001433 0.015026 -0.027225 -0.201539 -0.178617 8 H 0.010818 0.004503 -0.000160 -0.005314 -0.120240 -0.073569 9 C -0.073644 -0.002064 -0.001049 -0.004196 -0.221566 -0.039544 10 H -0.006977 0.002636 -0.000343 -0.001984 -0.039498 -0.013106 11 H -0.004308 0.000043 0.000252 0.000403 -0.033871 -0.024279 12 C 0.004371 -0.001228 -0.000284 0.001464 0.014861 0.013949 13 H 0.000625 0.000152 -0.000017 -0.000086 0.008712 0.001761 14 H 0.001908 -0.000039 0.000100 -0.000025 0.001377 0.000438 15 H -0.000788 -0.000319 0.000113 0.000028 0.004226 0.000998 16 O 0.071699 -0.003254 0.005814 0.010460 -0.114187 -0.145447 17 O -0.018128 -0.001154 0.001205 -0.000689 0.003701 0.017986 18 H 0.003316 -0.001691 -0.000239 -0.009814 -0.036555 0.002513 19 O 0.054059 -0.002582 -0.001516 0.022199 0.008823 0.011239 20 O -0.007489 0.000998 0.001379 -0.004827 -0.026708 -0.004147 7 8 9 10 11 12 1 C 0.031070 0.010818 -0.073644 -0.006977 -0.004308 0.004371 2 H -0.001433 0.004503 -0.002064 0.002636 0.000043 -0.001228 3 H 0.015026 -0.000160 -0.001049 -0.000343 0.000252 -0.000284 4 H -0.027225 -0.005314 -0.004196 -0.001984 0.000403 0.001464 5 C -0.201539 -0.120240 -0.221566 -0.039498 -0.033871 0.014861 6 H -0.178617 -0.073569 -0.039544 -0.013106 -0.024279 0.013949 7 C 6.653987 0.114752 -0.658737 -0.018032 -0.161641 0.058323 8 H 0.114752 0.539784 -0.008358 0.021561 -0.004105 -0.006145 9 C -0.658737 -0.008358 6.622543 0.435888 0.582979 -0.101249 10 H -0.018032 0.021561 0.435888 0.528153 -0.053225 -0.047223 11 H -0.161641 -0.004105 0.582979 -0.053225 0.479282 -0.037890 12 C 0.058323 -0.006145 -0.101249 -0.047223 -0.037890 5.917276 13 H 0.036707 -0.010555 -0.021916 0.003164 -0.018410 0.379849 14 H -0.034555 -0.002330 -0.022296 -0.010595 0.003849 0.419296 15 H 0.011247 -0.006977 0.007584 -0.013804 0.001246 0.362546 16 O 0.072778 0.047918 -0.033018 -0.000142 0.004893 0.000394 17 O -0.145365 -0.000435 0.017365 -0.002464 -0.001032 0.007309 18 H -0.010318 -0.010756 0.032622 0.001319 0.002324 -0.003294 19 O -0.368747 0.006570 0.067906 -0.005426 0.002897 0.005607 20 O -0.101993 0.058521 -0.010815 -0.008750 0.003763 -0.004941 13 14 15 16 17 18 1 C 0.000625 0.001908 -0.000788 0.071699 -0.018128 0.003316 2 H 0.000152 -0.000039 -0.000319 -0.003254 -0.001154 -0.001691 3 H -0.000017 0.000100 0.000113 0.005814 0.001205 -0.000239 4 H -0.000086 -0.000025 0.000028 0.010460 -0.000689 -0.009814 5 C 0.008712 0.001377 0.004226 -0.114187 0.003701 -0.036555 6 H 0.001761 0.000438 0.000998 -0.145447 0.017986 0.002513 7 C 0.036707 -0.034555 0.011247 0.072778 -0.145365 -0.010318 8 H -0.010555 -0.002330 -0.006977 0.047918 -0.000435 -0.010756 9 C -0.021916 -0.022296 0.007584 -0.033018 0.017365 0.032622 10 H 0.003164 -0.010595 -0.013804 -0.000142 -0.002464 0.001319 11 H -0.018410 0.003849 0.001246 0.004893 -0.001032 0.002324 12 C 0.379849 0.419296 0.362546 0.000394 0.007309 -0.003294 13 H 0.358028 -0.004402 0.010445 -0.000510 -0.004066 -0.000686 14 H -0.004402 0.379699 -0.000096 -0.000134 0.000809 -0.000028 15 H 0.010445 -0.000096 0.343185 0.000013 -0.000292 -0.000496 16 O -0.000510 -0.000134 0.000013 8.749582 -0.170964 -0.008449 17 O -0.004066 0.000809 -0.000292 -0.170964 8.823204 0.011026 18 H -0.000686 -0.000028 -0.000496 -0.008449 0.011026 0.575455 19 O -0.006081 0.006377 -0.006752 0.022897 0.017173 0.028593 20 O -0.002119 -0.000497 0.001387 -0.035617 0.001855 0.089257 19 20 1 C 0.054059 -0.007489 2 H -0.002582 0.000998 3 H -0.001516 0.001379 4 H 0.022199 -0.004827 5 C 0.008823 -0.026708 6 H 0.011239 -0.004147 7 C -0.368747 -0.101993 8 H 0.006570 0.058521 9 C 0.067906 -0.010815 10 H -0.005426 -0.008750 11 H 0.002897 0.003763 12 C 0.005607 -0.004941 13 H -0.006081 -0.002119 14 H 0.006377 -0.000497 15 H -0.006752 0.001387 16 O 0.022897 -0.035617 17 O 0.017173 0.001855 18 H 0.028593 0.089257 19 O 8.900878 -0.234607 20 O -0.234607 8.763455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015010 -0.004379 0.007041 -0.007450 0.003115 -0.004372 2 H -0.004379 0.004870 -0.001858 0.002579 0.003797 -0.003235 3 H 0.007041 -0.001858 0.003069 -0.000782 -0.003508 -0.000321 4 H -0.007450 0.002579 -0.000782 -0.004421 0.005648 -0.000958 5 C 0.003115 0.003797 -0.003508 0.005648 0.030469 -0.012454 6 H -0.004372 -0.003235 -0.000321 -0.000958 -0.012454 0.021862 7 C -0.001017 -0.004356 -0.000328 0.005903 -0.019619 -0.021438 8 H -0.000765 -0.000789 0.000334 -0.000678 0.007950 -0.004368 9 C -0.000162 0.000821 -0.000103 -0.000119 0.015972 0.004423 10 H 0.000419 -0.000170 -0.000007 0.000534 0.000369 -0.000383 11 H -0.000145 0.000578 -0.000072 -0.000028 0.000732 -0.001077 12 C -0.000370 -0.000192 0.000043 -0.000335 0.001998 0.000798 13 H -0.000116 0.000026 0.000014 -0.000038 0.000112 -0.000356 14 H -0.000007 -0.000082 0.000002 -0.000027 0.000285 0.000351 15 H -0.000075 0.000033 -0.000001 -0.000016 -0.000128 -0.000130 16 O 0.000749 0.000157 0.000680 -0.000670 -0.000460 -0.002338 17 O 0.001637 -0.000717 -0.000444 0.000338 0.005809 0.017723 18 H 0.000840 -0.000532 0.000067 -0.000169 -0.001135 0.001231 19 O -0.000637 0.002234 -0.000190 -0.001201 0.005692 0.002145 20 O 0.001051 -0.000694 0.000191 -0.001141 -0.001295 0.000596 7 8 9 10 11 12 1 C -0.001017 -0.000765 -0.000162 0.000419 -0.000145 -0.000370 2 H -0.004356 -0.000789 0.000821 -0.000170 0.000578 -0.000192 3 H -0.000328 0.000334 -0.000103 -0.000007 -0.000072 0.000043 4 H 0.005903 -0.000678 -0.000119 0.000534 -0.000028 -0.000335 5 C -0.019619 0.007950 0.015972 0.000369 0.000732 0.001998 6 H -0.021438 -0.004368 0.004423 -0.000383 -0.001077 0.000798 7 C 0.794026 0.008262 -0.018747 0.004652 0.001026 -0.011599 8 H 0.008262 -0.054806 0.001988 -0.002106 0.000473 0.000677 9 C -0.018747 0.001988 -0.051377 0.004817 -0.007199 0.006160 10 H 0.004652 -0.002106 0.004817 0.008733 0.002945 -0.000391 11 H 0.001026 0.000473 -0.007199 0.002945 -0.001442 0.000740 12 C -0.011599 0.000677 0.006160 -0.000391 0.000740 0.010177 13 H 0.005443 0.000308 0.000404 0.000795 -0.000100 -0.001914 14 H -0.006671 0.000753 0.000196 -0.001781 0.000233 0.001609 15 H 0.000085 -0.000195 0.000704 0.000394 0.000037 -0.000232 16 O 0.008725 -0.000914 -0.001488 0.000132 0.000038 -0.000407 17 O -0.125671 -0.049499 0.007691 -0.000813 0.000129 0.002397 18 H -0.003411 0.000547 -0.000347 -0.000063 -0.000277 0.000372 19 O -0.115605 0.001526 0.010331 -0.000303 0.001029 0.002801 20 O 0.003883 0.000809 -0.000316 0.000102 -0.000252 -0.000108 13 14 15 16 17 18 1 C -0.000116 -0.000007 -0.000075 0.000749 0.001637 0.000840 2 H 0.000026 -0.000082 0.000033 0.000157 -0.000717 -0.000532 3 H 0.000014 0.000002 -0.000001 0.000680 -0.000444 0.000067 4 H -0.000038 -0.000027 -0.000016 -0.000670 0.000338 -0.000169 5 C 0.000112 0.000285 -0.000128 -0.000460 0.005809 -0.001135 6 H -0.000356 0.000351 -0.000130 -0.002338 0.017723 0.001231 7 C 0.005443 -0.006671 0.000085 0.008725 -0.125671 -0.003411 8 H 0.000308 0.000753 -0.000195 -0.000914 -0.049499 0.000547 9 C 0.000404 0.000196 0.000704 -0.001488 0.007691 -0.000347 10 H 0.000795 -0.001781 0.000394 0.000132 -0.000813 -0.000063 11 H -0.000100 0.000233 0.000037 0.000038 0.000129 -0.000277 12 C -0.001914 0.001609 -0.000232 -0.000407 0.002397 0.000372 13 H 0.001144 -0.001062 -0.000117 0.000111 -0.001562 -0.000048 14 H -0.001062 0.001388 -0.000291 -0.000121 0.000851 0.000059 15 H -0.000117 -0.000291 -0.000132 0.000046 -0.000131 0.000001 16 O 0.000111 -0.000121 0.000046 0.023970 -0.019874 -0.000727 17 O -0.001562 0.000851 -0.000131 -0.019874 0.513010 0.003804 18 H -0.000048 0.000059 0.000001 -0.000727 0.003804 -0.001147 19 O -0.001073 0.001549 0.000005 -0.000652 0.015446 -0.002724 20 O 0.000018 0.000047 0.000111 -0.001714 -0.000701 0.003663 19 20 1 C -0.000637 0.001051 2 H 0.002234 -0.000694 3 H -0.000190 0.000191 4 H -0.001201 -0.001141 5 C 0.005692 -0.001295 6 H 0.002145 0.000596 7 C -0.115605 0.003883 8 H 0.001526 0.000809 9 C 0.010331 -0.000316 10 H -0.000303 0.000102 11 H 0.001029 -0.000252 12 C 0.002801 -0.000108 13 H -0.001073 0.000018 14 H 0.001549 0.000047 15 H 0.000005 0.000111 16 O -0.000652 -0.001714 17 O 0.015446 -0.000701 18 H -0.002724 0.003663 19 O 0.233905 -0.015193 20 O -0.015193 0.033488 Mulliken charges and spin densities: 1 2 1 C -1.003039 0.010367 2 H 0.259172 -0.001909 3 H 0.213917 0.003827 4 H 0.318120 -0.003032 5 C 0.391608 0.043350 6 H 0.413562 -0.002302 7 C 0.914313 0.503543 8 H 0.444518 -0.090494 9 C -0.568435 -0.026350 10 H 0.228848 0.017874 11 H 0.256831 -0.002633 12 C -0.982989 0.012222 13 H 0.269406 0.001987 14 H 0.261145 -0.002720 15 H 0.286506 -0.000034 16 O -0.474728 0.005243 17 O -0.557043 0.369423 18 H 0.335901 0.000004 19 O -0.529509 0.139087 20 O -0.478105 0.022546 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.211831 0.009253 5 C 0.805170 0.041048 7 C 0.914313 0.503543 9 C -0.082755 -0.011108 12 C -0.165932 0.011455 16 O -0.474728 0.005243 17 O -0.112525 0.278929 19 O -0.529509 0.139087 20 O -0.142204 0.022550 APT charges: 1 1 C -2.175834 2 H 0.565527 3 H 0.831861 4 H 0.458672 5 C 0.316573 6 H 0.757665 7 C -0.091635 8 H 0.556719 9 C -0.912978 10 H 0.599639 11 H 0.608720 12 C -2.265055 13 H 0.470734 14 H 1.011829 15 H 0.506541 16 O -0.244463 17 O -0.573284 18 H 0.521555 19 O -0.176669 20 O -0.766117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.319774 5 C 1.074237 7 C -0.091635 9 C 0.295381 12 C -0.275951 16 O -0.244463 17 O -0.016564 19 O -0.176669 20 O -0.244562 Electronic spatial extent (au): = 1283.2086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5933 Y= 3.5733 Z= -0.1294 Tot= 3.9146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8507 YY= -54.8969 ZZ= -60.9437 XY= -1.9835 XZ= -4.0312 YZ= -0.4076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3797 YY= 1.3335 ZZ= -4.7132 XY= -1.9835 XZ= -4.0312 YZ= -0.4076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2891 YYY= -2.0781 ZZZ= 1.5267 XYY= -3.9469 XXY= 1.6070 XXZ= 5.3289 XZZ= 1.7708 YZZ= 5.3353 YYZ= 0.4596 XYZ= 3.2568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.8846 YYYY= -386.8581 ZZZZ= -367.1648 XXXY= 7.2470 XXXZ= -3.1937 YYYX= 4.5857 YYYZ= -0.0394 ZZZX= 2.9528 ZZZY= -4.6572 XXYY= -204.2523 XXZZ= -210.7431 YYZZ= -127.7141 XXYZ= -7.0813 YYXZ= -1.2994 ZZXY= -4.4648 N-N= 5.145823493008D+02 E-N=-2.195298447232D+03 KE= 4.946185446908D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.793 6.488 93.415 3.299 3.471 99.745 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00296 3.32208 1.18540 1.10813 2 H(1) 0.00017 0.74712 0.26659 0.24921 3 H(1) 0.00212 9.49109 3.38666 3.16589 4 H(1) -0.00024 -1.06714 -0.38078 -0.35596 5 C(13) -0.01229 -13.81248 -4.92864 -4.60735 6 H(1) 0.00042 1.86180 0.66434 0.62103 7 C(13) 0.04845 54.46612 19.43487 18.16794 8 H(1) -0.01096 -48.96857 -17.47320 -16.33416 9 C(13) -0.00815 -9.15800 -3.26780 -3.05478 10 H(1) 0.01181 52.77676 18.83206 17.60443 11 H(1) 0.00076 3.39440 1.21120 1.13225 12 C(13) 0.00847 9.52650 3.39929 3.17770 13 H(1) -0.00019 -0.86447 -0.30847 -0.28836 14 H(1) -0.00025 -1.12852 -0.40268 -0.37643 15 H(1) -0.00024 -1.09190 -0.38962 -0.36422 16 O(17) 0.04282 -25.95743 -9.26226 -8.65847 17 O(17) 0.04189 -25.39179 -9.06042 -8.46979 18 H(1) -0.00072 -3.23303 -1.15362 -1.07842 19 O(17) 0.02423 -14.69027 -5.24185 -4.90014 20 O(17) 0.00766 -4.64359 -1.65695 -1.54893 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003465 -0.001373 -0.002092 2 Atom -0.002280 0.004633 -0.002353 3 Atom 0.001428 0.000000 -0.001428 4 Atom 0.001360 -0.002034 0.000674 5 Atom 0.077168 -0.044592 -0.032576 6 Atom -0.004011 0.004176 -0.000165 7 Atom -0.284259 0.292895 -0.008635 8 Atom 0.011322 -0.021347 0.010025 9 Atom 0.003756 0.003632 -0.007388 10 Atom 0.001255 0.002525 -0.003780 11 Atom 0.000508 0.001347 -0.001855 12 Atom 0.015989 -0.006788 -0.009201 13 Atom 0.006624 -0.003124 -0.003500 14 Atom 0.004401 -0.001989 -0.002412 15 Atom 0.006214 -0.003899 -0.002315 16 Atom -0.029503 0.003296 0.026207 17 Atom 0.856749 -0.822924 -0.033825 18 Atom 0.001102 -0.007344 0.006242 19 Atom -0.164338 0.128468 0.035870 20 Atom -0.119916 0.212394 -0.092478 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010636 -0.010094 0.007999 2 Atom -0.002958 -0.000672 0.003870 3 Atom -0.003595 -0.000113 0.001198 4 Atom -0.003875 -0.003914 0.002227 5 Atom -0.009338 0.041500 0.003431 6 Atom -0.003704 0.003936 -0.007232 7 Atom -0.059742 -0.046121 0.410486 8 Atom 0.067168 0.086543 0.082083 9 Atom 0.010081 0.002221 0.004786 10 Atom 0.006840 0.000991 0.002218 11 Atom 0.007162 -0.005659 -0.005186 12 Atom -0.006322 0.003642 -0.002041 13 Atom -0.002631 -0.002679 0.001580 14 Atom 0.001414 -0.000741 -0.000170 15 Atom -0.001065 0.002476 -0.000701 16 Atom -0.056793 0.115190 -0.130974 17 Atom 0.112788 1.161420 0.092215 18 Atom 0.007631 0.001593 -0.001654 19 Atom -0.353285 -0.328455 0.506757 20 Atom -0.039614 0.038517 0.024610 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 -1.325 -0.473 -0.442 0.7087 0.6650 0.2356 1 C(13) Bbb -0.0097 -1.305 -0.466 -0.435 0.2133 -0.5202 0.8270 Bcc 0.0196 2.630 0.939 0.877 0.6725 -0.5358 -0.5105 Baa -0.0044 -2.321 -0.828 -0.774 -0.4242 -0.4725 0.7726 2 H(1) Bbb -0.0029 -1.564 -0.558 -0.522 0.8552 0.0717 0.5134 Bcc 0.0073 3.886 1.386 1.296 -0.2980 0.8784 0.3736 Baa -0.0034 -1.788 -0.638 -0.596 0.5385 0.7290 -0.4226 3 H(1) Bbb -0.0012 -0.615 -0.219 -0.205 0.3756 0.2413 0.8948 Bcc 0.0045 2.402 0.857 0.801 0.7543 -0.6406 -0.1439 Baa -0.0046 -2.451 -0.875 -0.818 0.5863 0.8045 0.0954 4 H(1) Bbb -0.0025 -1.316 -0.469 -0.439 0.4217 -0.4036 0.8119 Bcc 0.0071 3.767 1.344 1.257 0.6917 -0.4358 -0.5759 Baa -0.0520 -6.981 -2.491 -2.329 -0.2719 -0.6633 0.6972 5 C(13) Bbb -0.0395 -5.302 -1.892 -1.769 -0.1693 0.7461 0.6439 Bcc 0.0915 12.283 4.383 4.097 0.9473 -0.0570 0.3152 Baa -0.0066 -3.525 -1.258 -1.176 0.7247 -0.1944 -0.6611 6 H(1) Bbb -0.0048 -2.557 -0.912 -0.853 0.6064 0.6357 0.4778 Bcc 0.0114 6.083 2.170 2.029 -0.3273 0.7471 -0.5786 Baa -0.2972 -39.881 -14.231 -13.303 0.4889 -0.4642 0.7385 7 C(13) Bbb -0.2888 -38.748 -13.826 -12.925 0.8681 0.3427 -0.3592 Bcc 0.5860 78.630 28.057 26.228 -0.0863 0.8167 0.5705 Baa -0.0896 -47.817 -17.062 -15.950 0.1144 0.7157 -0.6889 8 H(1) Bbb -0.0695 -37.059 -13.224 -12.362 0.7952 -0.4817 -0.3684 Bcc 0.1591 84.877 30.286 28.312 0.5955 0.5057 0.6242 Baa -0.0095 -1.276 -0.455 -0.426 0.2224 -0.4797 0.8488 9 C(13) Bbb -0.0054 -0.721 -0.257 -0.240 0.6998 -0.5276 -0.4815 Bcc 0.0149 1.997 0.713 0.666 0.6788 0.7011 0.2184 Baa -0.0054 -2.899 -1.034 -0.967 -0.5769 0.6380 -0.5100 10 H(1) Bbb -0.0037 -1.995 -0.712 -0.665 -0.4865 0.2331 0.8420 Bcc 0.0092 4.894 1.746 1.632 0.6561 0.7339 0.1759 Baa -0.0066 -3.540 -1.263 -1.181 0.7677 -0.3333 0.5473 11 H(1) Bbb -0.0056 -3.001 -1.071 -1.001 -0.1854 0.7020 0.6876 Bcc 0.0123 6.541 2.334 2.182 0.6134 0.6294 -0.4772 Baa -0.0104 -1.391 -0.496 -0.464 -0.0020 0.4928 0.8701 12 C(13) Bbb -0.0079 -1.054 -0.376 -0.352 0.2926 0.8323 -0.4708 Bcc 0.0182 2.445 0.872 0.816 0.9562 -0.2536 0.1459 Baa -0.0049 -2.621 -0.935 -0.874 0.0358 -0.6316 0.7744 13 H(1) Bbb -0.0032 -1.681 -0.600 -0.561 0.3562 0.7321 0.5807 Bcc 0.0081 4.302 1.535 1.435 0.9337 -0.2551 -0.2511 Baa -0.0025 -1.330 -0.475 -0.444 0.0893 0.0844 0.9924 14 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 -0.2132 0.9749 -0.0638 Bcc 0.0048 2.551 0.910 0.851 0.9729 0.2059 -0.1051 Baa -0.0042 -2.223 -0.793 -0.742 0.0172 0.9425 0.3336 15 H(1) Bbb -0.0028 -1.520 -0.542 -0.507 -0.2844 -0.3153 0.9054 Bcc 0.0070 3.743 1.336 1.249 0.9585 -0.1104 0.2627 Baa -0.1395 10.093 3.601 3.367 -0.5213 0.4550 0.7220 16 O(17) Bbb -0.0711 5.146 1.836 1.716 0.7174 0.6918 0.0820 Bcc 0.2106 -15.239 -5.438 -5.083 0.4622 -0.5607 0.6870 Baa -0.8440 61.069 21.791 20.370 0.3757 0.6912 -0.6173 17 O(17) Bbb -0.8198 59.322 21.168 19.788 -0.4271 0.7203 0.5466 Bcc 1.6638 -120.391 -42.958 -40.158 0.8225 0.0583 0.5658 Baa -0.0121 -6.464 -2.306 -2.156 -0.5072 0.8533 0.1209 18 H(1) Bbb 0.0054 2.859 1.020 0.954 0.7562 0.5080 -0.4126 Bcc 0.0068 3.604 1.286 1.202 0.4134 0.1178 0.9029 Baa -0.4273 30.917 11.032 10.313 0.1269 -0.6231 0.7718 19 O(17) Bbb -0.3987 28.851 10.295 9.624 0.8900 0.4150 0.1887 Bcc 0.8260 -59.768 -21.327 -19.936 -0.4379 0.6630 0.6072 Baa -0.1530 11.072 3.951 3.693 0.8129 0.1264 -0.5686 20 O(17) Bbb -0.0653 4.728 1.687 1.577 0.5722 0.0089 0.8201 Bcc 0.2184 -15.800 -5.638 -5.270 -0.1088 0.9919 0.0651 --------------------------------------------------------------------------------- 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 0.001228890 -0.000302258 -0.000478179 2 1 -0.001835199 -0.003352939 -0.001057578 3 1 0.003806126 -0.001660392 0.000862291 4 1 0.000873957 0.001080051 -0.003241625 5 6 -0.003464150 -0.007895802 -0.002236366 6 1 -0.000160045 -0.001410714 0.002737934 7 6 -0.000508938 0.001678293 0.011108195 8 1 -0.009648872 -0.002892041 -0.006110131 9 6 -0.000282456 -0.000557846 -0.000653688 10 1 -0.001191581 -0.003453460 -0.002280809 11 1 0.000230318 -0.001882050 0.003510053 12 6 -0.000974403 0.000292676 -0.000154503 13 1 -0.000290413 0.003072614 0.002534209 14 1 -0.003675080 -0.002034685 0.000862639 15 1 -0.000897137 0.001697236 -0.003429497 16 8 0.014088642 -0.001399687 -0.006632574 17 8 0.001343772 0.013117854 0.015913926 18 1 0.007242928 -0.000077843 0.007205150 19 8 -0.010868774 -0.005646750 -0.006213965 20 8 0.004982416 0.011627741 -0.012245484 ------------------------------------------------------------------- Cartesian Forces: Max 0.015913926 RMS 0.005420333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017461902 RMS 0.003800556 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 --- -0.07564 0.00115 0.00177 0.00218 0.00511 Eigenvalues --- 0.00667 0.01361 0.02419 0.02967 0.03343 Eigenvalues --- 0.03391 0.03752 0.04301 0.04449 0.04501 Eigenvalues --- 0.04546 0.05183 0.06061 0.06548 0.07145 Eigenvalues --- 0.07411 0.09765 0.10713 0.10762 0.12129 Eigenvalues --- 0.12301 0.13443 0.14022 0.15213 0.15452 Eigenvalues --- 0.15997 0.17295 0.18877 0.19804 0.20459 Eigenvalues --- 0.23108 0.24597 0.27299 0.27493 0.29647 Eigenvalues --- 0.30067 0.31199 0.31882 0.32898 0.32928 Eigenvalues --- 0.32980 0.33157 0.33275 0.33431 0.33881 Eigenvalues --- 0.34040 0.35086 0.41029 0.55207 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73797 -0.60152 -0.11927 0.11303 0.09724 A19 R6 A33 D26 D25 1 -0.08242 0.06607 -0.06259 -0.05842 -0.05621 RFO step: Lambda0=7.297323065D-04 Lambda=-4.64756440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02576216 RMS(Int)= 0.00017083 Iteration 2 RMS(Cart)= 0.00015170 RMS(Int)= 0.00004484 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07016 -0.00393 0.00000 -0.01162 -0.01162 2.05854 R2 2.06958 -0.00420 0.00000 -0.01214 -0.01214 2.05744 R3 2.06592 -0.00342 0.00000 -0.00968 -0.00968 2.05624 R4 2.87240 -0.00690 0.00000 -0.01971 -0.01971 2.85269 R5 2.07317 -0.00305 0.00000 -0.00773 -0.00773 2.06544 R6 2.94279 -0.00850 0.00000 -0.01086 -0.01076 2.93203 R7 2.72461 -0.01007 0.00000 -0.03917 -0.03920 2.68541 R8 2.56308 -0.00132 0.00000 -0.08054 -0.08052 2.48256 R9 2.86279 -0.00752 0.00000 -0.01991 -0.01991 2.84287 R10 2.59391 -0.01262 0.00000 -0.02240 -0.02240 2.57151 R11 2.39976 -0.01190 0.00000 0.04411 0.04406 2.44383 R12 2.08109 -0.00420 0.00000 -0.01227 -0.01227 2.06882 R13 2.07283 -0.00398 0.00000 -0.01190 -0.01190 2.06093 R14 2.90257 -0.00651 0.00000 -0.02104 -0.02104 2.88154 R15 2.07111 -0.00396 0.00000 -0.01121 -0.01121 2.05990 R16 2.07011 -0.00428 0.00000 -0.01241 -0.01241 2.05770 R17 2.06702 -0.00390 0.00000 -0.01108 -0.01108 2.05594 R18 2.71582 -0.01476 0.00000 -0.07553 -0.07559 2.64024 R19 1.87016 -0.01011 0.00000 -0.02684 -0.02684 1.84333 R20 2.74856 -0.01746 0.00000 -0.06760 -0.06760 2.68096 A1 1.88712 0.00059 0.00000 0.00265 0.00265 1.88977 A2 1.89249 0.00067 0.00000 0.00074 0.00072 1.89321 A3 1.91153 -0.00047 0.00000 -0.00363 -0.00364 1.90789 A4 1.90269 0.00078 0.00000 0.00213 0.00213 1.90482 A5 1.91703 -0.00051 0.00000 0.00268 0.00268 1.91972 A6 1.95170 -0.00099 0.00000 -0.00434 -0.00435 1.94736 A7 1.94799 0.00073 0.00000 0.00131 0.00116 1.94915 A8 2.04623 -0.00227 0.00000 -0.01336 -0.01346 2.03277 A9 1.90730 0.00065 0.00000 0.01265 0.01263 1.91992 A10 1.86509 0.00060 0.00000 -0.00657 -0.00660 1.85850 A11 1.89167 -0.00023 0.00000 0.00761 0.00752 1.89919 A12 1.79510 0.00058 0.00000 -0.00041 -0.00026 1.79485 A13 1.51142 -0.00192 0.00000 0.00460 0.00464 1.51606 A14 2.07074 0.00068 0.00000 -0.01405 -0.01414 2.05660 A15 2.02841 0.00007 0.00000 0.00281 0.00276 2.03118 A16 2.00128 0.00081 0.00000 -0.00539 -0.00541 1.99587 A17 1.91966 0.00022 0.00000 0.01217 0.01210 1.93176 A18 1.90209 -0.00009 0.00000 0.00205 0.00207 1.90417 A19 2.34576 -0.00211 0.00000 -0.01691 -0.01687 2.32889 A20 1.90497 -0.00014 0.00000 -0.00388 -0.00387 1.90111 A21 1.86737 0.00058 0.00000 0.00276 0.00276 1.87013 A22 1.99156 -0.00175 0.00000 -0.00919 -0.00919 1.98236 A23 1.85934 -0.00007 0.00000 0.00297 0.00296 1.86230 A24 1.91480 0.00104 0.00000 0.00648 0.00645 1.92125 A25 1.92075 0.00042 0.00000 0.00149 0.00148 1.92223 A26 1.93676 -0.00060 0.00000 -0.00481 -0.00482 1.93194 A27 1.92142 -0.00018 0.00000 0.00366 0.00366 1.92509 A28 1.94317 -0.00052 0.00000 -0.00214 -0.00215 1.94102 A29 1.88574 0.00046 0.00000 0.00184 0.00185 1.88759 A30 1.88601 0.00048 0.00000 0.00031 0.00030 1.88630 A31 1.88898 0.00044 0.00000 0.00134 0.00134 1.89032 A32 1.81229 0.00044 0.00000 0.00460 0.00446 1.81674 A33 1.61674 0.00267 0.00000 0.00558 0.00545 1.62219 A34 2.00452 -0.00699 0.00000 -0.00684 -0.00684 1.99768 A35 1.82379 -0.00257 0.00000 0.01160 0.01160 1.83538 D1 -1.00645 0.00023 0.00000 0.00501 0.00503 -1.00142 D2 1.15256 -0.00015 0.00000 -0.01391 -0.01391 1.13865 D3 -3.09851 -0.00038 0.00000 -0.01362 -0.01362 -3.11213 D4 1.06362 0.00036 0.00000 0.00767 0.00767 1.07129 D5 -3.06056 -0.00002 0.00000 -0.01126 -0.01126 -3.07182 D6 -1.02844 -0.00024 0.00000 -0.01097 -0.01097 -1.03942 D7 -3.10472 0.00034 0.00000 0.00932 0.00932 -3.09540 D8 -0.94571 -0.00004 0.00000 -0.00961 -0.00962 -0.95533 D9 1.08640 -0.00027 0.00000 -0.00932 -0.00932 1.07708 D10 2.66751 -0.00031 0.00000 0.00643 0.00639 2.67390 D11 -1.58496 -0.00034 0.00000 -0.00001 -0.00004 -1.58499 D12 0.73654 0.00040 0.00000 -0.00987 -0.00991 0.72663 D13 -1.41517 -0.00050 0.00000 -0.00745 -0.00745 -1.42261 D14 0.61555 -0.00053 0.00000 -0.01389 -0.01387 0.60168 D15 2.93705 0.00020 0.00000 -0.02375 -0.02375 2.91330 D16 0.57500 -0.00027 0.00000 -0.00168 -0.00173 0.57327 D17 2.60572 -0.00031 0.00000 -0.00812 -0.00816 2.59756 D18 -1.35597 0.00043 0.00000 -0.01799 -0.01803 -1.37400 D19 -2.99179 0.00112 0.00000 0.00471 0.00469 -2.98711 D20 1.16501 -0.00003 0.00000 -0.00929 -0.00938 1.15563 D21 -0.80571 -0.00088 0.00000 -0.00468 -0.00476 -0.81048 D22 -0.24366 0.00009 0.00000 0.00841 0.00832 -0.23534 D23 -2.33937 0.00012 0.00000 0.02290 0.02287 -2.31650 D24 1.79317 -0.00054 0.00000 0.01457 0.01457 1.80774 D25 1.24749 0.00079 0.00000 -0.00393 -0.00398 1.24351 D26 -0.75793 0.00064 0.00000 -0.00692 -0.00696 -0.76488 D27 -2.88674 0.00081 0.00000 -0.00492 -0.00495 -2.89168 D28 2.99565 -0.00075 0.00000 -0.00945 -0.00939 2.98625 D29 0.99023 -0.00090 0.00000 -0.01244 -0.01237 0.97786 D30 -1.13858 -0.00073 0.00000 -0.01044 -0.01036 -1.14894 D31 -1.12750 0.00007 0.00000 0.00428 0.00425 -1.12325 D32 -3.13291 -0.00009 0.00000 0.00129 0.00127 -3.13164 D33 1.02146 0.00008 0.00000 0.00329 0.00328 1.02474 D34 0.88493 -0.00201 0.00000 0.00890 0.00898 0.89390 D35 -0.79484 0.00013 0.00000 -0.00427 -0.00430 -0.79914 D36 -3.00255 -0.00100 0.00000 -0.00735 -0.00740 -3.00994 D37 -0.21515 -0.00030 0.00000 -0.00952 -0.00954 -0.22469 D38 1.02626 0.00008 0.00000 -0.00354 -0.00353 1.02273 D39 3.11303 0.00015 0.00000 -0.00195 -0.00194 3.11109 D40 -1.07521 0.00023 0.00000 0.00077 0.00077 -1.07444 D41 -3.11331 -0.00056 0.00000 -0.01023 -0.01024 -3.12355 D42 -1.02654 -0.00049 0.00000 -0.00864 -0.00865 -1.03519 D43 1.06841 -0.00041 0.00000 -0.00592 -0.00594 1.06246 D44 -1.07293 0.00022 0.00000 -0.00191 -0.00190 -1.07483 D45 1.01384 0.00029 0.00000 -0.00032 -0.00031 1.01353 D46 3.10878 0.00037 0.00000 0.00240 0.00240 3.11118 D47 0.59485 0.00089 0.00000 0.00829 0.00823 0.60308 D48 -0.15250 -0.00074 0.00000 -0.02025 -0.02025 -0.17274 Item Value Threshold Converged? Maximum Force 0.017462 0.000450 NO RMS Force 0.003801 0.000300 NO Maximum Displacement 0.071418 0.001800 NO RMS Displacement 0.025794 0.001200 NO Predicted change in Energy=-2.003533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543223 1.621651 0.638984 2 1 0 -0.900429 2.472291 0.862296 3 1 0 -2.501146 2.000746 0.286780 4 1 0 -1.698466 1.056721 1.555911 5 6 0 -0.897779 0.775613 -0.431738 6 1 0 -0.698647 1.353704 -1.337702 7 6 0 0.435479 0.078612 -0.052301 8 1 0 0.130967 -0.831982 -0.948927 9 6 0 1.717143 0.816515 -0.328000 10 1 0 1.804182 1.651694 0.374444 11 1 0 1.629460 1.252391 -1.323855 12 6 0 2.958235 -0.065832 -0.248612 13 1 0 2.890128 -0.891045 -0.957555 14 1 0 3.849209 0.513147 -0.486579 15 1 0 3.079584 -0.485805 0.747653 16 8 0 -1.742828 -0.317998 -0.762375 17 8 0 -0.953815 -1.118937 -1.591826 18 1 0 -1.228193 -1.210523 0.783424 19 8 0 0.497349 -0.472363 1.190409 20 8 0 -0.583282 -1.336297 1.504374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089331 0.000000 3 H 1.088749 1.765182 0.000000 4 H 1.088118 1.766862 1.773745 0.000000 5 C 1.509578 2.133835 2.141963 2.161219 0.000000 6 H 2.166193 2.476276 2.511295 3.075846 1.092984 7 C 2.602711 2.889781 3.526093 2.845481 1.551566 8 H 3.368188 3.906729 4.059474 3.631561 1.977413 9 C 3.494751 3.318144 4.424286 3.908094 2.617298 10 H 3.357976 2.868152 4.320343 3.744114 2.952633 11 H 3.749001 3.559178 4.496230 4.405273 2.722155 12 C 4.888614 4.750313 5.861930 5.118719 3.951001 13 H 5.340148 5.384442 6.243128 5.582696 4.171626 14 H 5.619074 5.311946 6.567955 5.936660 4.754554 15 H 5.081686 4.960240 6.126980 5.085512 4.336076 16 O 2.401226 3.336900 2.655625 2.695601 1.421060 17 O 3.582560 4.349999 3.956743 3.898236 2.222220 18 H 2.853299 3.698212 3.489887 2.440961 2.351708 19 O 2.975382 3.276038 3.990461 2.700609 2.476930 20 O 3.227979 3.875331 4.036904 2.640612 2.882291 6 7 8 9 10 6 H 0.000000 7 C 2.136435 0.000000 8 H 2.369943 1.313715 0.000000 9 C 2.672847 1.504385 2.370453 0.000000 10 H 3.047030 2.128390 3.274081 1.094772 0.000000 11 H 2.330352 2.102427 2.594353 1.090598 1.753337 12 C 4.071116 2.534502 3.011789 1.524844 2.161003 13 H 4.250025 2.790165 2.759806 2.165179 3.069043 14 H 4.702546 3.468569 3.981013 2.159372 2.493950 15 H 4.691219 2.819537 3.419440 2.170096 2.516911 16 O 2.053267 2.325193 1.951945 3.667042 4.213469 17 O 2.498729 2.394661 1.293218 3.532315 4.375975 18 H 3.369697 2.264533 2.234200 3.744216 4.189850 19 O 3.340101 1.360783 2.200073 2.335523 2.623971 20 O 3.914947 2.337323 2.604452 3.644742 3.988084 11 12 13 14 15 11 H 0.000000 12 C 2.158588 0.000000 13 H 2.513519 1.090054 0.000000 14 H 2.484914 1.088889 1.764486 0.000000 15 H 3.068441 1.087956 1.762910 1.764527 0.000000 16 O 3.762142 4.735772 4.672339 5.660189 5.056086 17 O 3.516862 4.268183 3.902580 5.191754 4.705564 18 H 4.321198 4.461121 4.482593 5.510350 4.368460 19 O 3.252380 2.879585 3.242597 3.875369 2.619953 20 O 4.426784 4.150829 4.280645 5.199164 3.835695 16 17 18 19 20 16 O 0.000000 17 O 1.397153 0.000000 18 H 1.857672 2.392799 0.000000 19 O 2.975833 3.203868 1.920420 0.000000 20 O 2.742194 3.125859 0.975447 1.418704 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 -1.540923 1.570274 0.759204 2 1 0 -0.897053 2.405324 1.032636 3 1 0 -2.501941 1.970338 0.440192 4 1 0 -1.688364 0.946312 1.638370 5 6 0 -0.903382 0.797021 -0.369709 6 1 0 -0.711976 1.433458 -1.237423 7 6 0 0.433435 0.078451 -0.047319 8 1 0 0.122496 -0.771886 -0.999207 9 6 0 1.712252 0.834532 -0.284262 10 1 0 1.804232 1.622040 0.470654 11 1 0 1.616249 1.334561 -1.248709 12 6 0 2.954656 -0.049463 -0.272674 13 1 0 2.881547 -0.826576 -1.033573 14 1 0 3.843226 0.545043 -0.479275 15 1 0 3.084316 -0.533606 0.692957 16 8 0 -1.750162 -0.273720 -0.764538 17 8 0 -0.967162 -1.017576 -1.650893 18 1 0 -1.222448 -1.264857 0.715363 19 8 0 0.505696 -0.552628 1.156113 20 8 0 -0.571686 -1.436707 1.421390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0311798 1.1881038 1.1671078 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 520.2518807442 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 = 520.2397957845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.43D-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-ts096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 -0.033392 -0.003979 -0.000481 Ang= -3.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812696099 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 -0.000099812 0.000086836 0.000044061 2 1 0.000036704 -0.000031090 0.000019367 3 1 -0.000024841 0.000050741 -0.000003649 4 1 0.000007691 -0.000112802 0.000019370 5 6 0.000274243 0.000851361 0.000357437 6 1 0.000057166 0.000032313 0.000079760 7 6 0.000311542 0.000188483 -0.000270470 8 1 -0.000067057 -0.000332586 0.000035069 9 6 0.000019478 0.000240611 -0.000115843 10 1 -0.000020399 0.000009589 0.000032894 11 1 0.000037905 -0.000024313 -0.000043006 12 6 0.000071481 -0.000029112 0.000030632 13 1 -0.000024997 -0.000029876 0.000024617 14 1 0.000025424 0.000003540 -0.000029578 15 1 0.000008350 0.000012981 0.000014993 16 8 -0.000685974 0.000084302 0.000473244 17 8 0.000190753 -0.001029635 -0.001323878 18 1 -0.000371423 0.000040320 -0.000111543 19 8 0.001338257 0.001221961 0.000247787 20 8 -0.001084491 -0.001233625 0.000518735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338257 RMS 0.000435940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925090 RMS 0.000277748 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 --- -0.07752 0.00106 0.00172 0.00217 0.00500 Eigenvalues --- 0.00638 0.01360 0.02419 0.02951 0.03342 Eigenvalues --- 0.03401 0.03751 0.04301 0.04448 0.04500 Eigenvalues --- 0.04546 0.05183 0.06058 0.06544 0.07145 Eigenvalues --- 0.07400 0.09764 0.10713 0.10766 0.12130 Eigenvalues --- 0.12301 0.13441 0.14023 0.15226 0.15455 Eigenvalues --- 0.15997 0.17378 0.18905 0.19884 0.20953 Eigenvalues --- 0.23100 0.24997 0.27407 0.27538 0.29636 Eigenvalues --- 0.30078 0.31648 0.32001 0.32898 0.32937 Eigenvalues --- 0.32998 0.33157 0.33304 0.33436 0.33884 Eigenvalues --- 0.34071 0.35072 0.41024 0.55560 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73889 -0.59725 -0.11695 0.11524 0.10060 A19 A33 R6 D26 D25 1 -0.08112 -0.06814 0.06807 -0.06142 -0.05859 RFO step: Lambda0=2.662984754D-07 Lambda=-5.91043788D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02144854 RMS(Int)= 0.00027110 Iteration 2 RMS(Cart)= 0.00032611 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 0.00000 0.00000 0.00002 0.00002 2.05855 R2 2.05744 0.00004 0.00000 -0.00009 -0.00009 2.05735 R3 2.05624 0.00007 0.00000 0.00016 0.00016 2.05641 R4 2.85269 0.00009 0.00000 0.00018 0.00018 2.85287 R5 2.06544 -0.00004 0.00000 -0.00022 -0.00022 2.06523 R6 2.93203 0.00006 0.00000 0.00064 0.00063 2.93267 R7 2.68541 0.00076 0.00000 0.00214 0.00215 2.68756 R8 2.48256 0.00080 0.00000 0.00470 0.00469 2.48726 R9 2.84287 0.00021 0.00000 0.00057 0.00057 2.84344 R10 2.57151 0.00058 0.00000 0.00074 0.00074 2.57224 R11 2.44383 0.00050 0.00000 0.00044 0.00044 2.44427 R12 2.06882 0.00003 0.00000 0.00024 0.00024 2.06906 R13 2.06093 0.00003 0.00000 0.00011 0.00011 2.06104 R14 2.88154 0.00009 0.00000 -0.00013 -0.00013 2.88141 R15 2.05990 0.00001 0.00000 0.00000 0.00000 2.05990 R16 2.05770 0.00003 0.00000 -0.00001 -0.00001 2.05769 R17 2.05594 0.00001 0.00000 -0.00014 -0.00014 2.05580 R18 2.64024 0.00117 0.00000 0.00349 0.00350 2.64373 R19 1.84333 0.00033 0.00000 0.00066 0.00066 1.84399 R20 2.68096 0.00193 0.00000 0.00821 0.00821 2.68917 A1 1.88977 0.00000 0.00000 0.00050 0.00050 1.89027 A2 1.89321 0.00005 0.00000 -0.00074 -0.00074 1.89247 A3 1.90789 -0.00002 0.00000 -0.00038 -0.00038 1.90751 A4 1.90482 0.00004 0.00000 0.00057 0.00057 1.90539 A5 1.91972 0.00007 0.00000 0.00104 0.00104 1.92075 A6 1.94736 -0.00013 0.00000 -0.00097 -0.00097 1.94639 A7 1.94915 0.00003 0.00000 0.00028 0.00028 1.94943 A8 2.03277 -0.00003 0.00000 -0.00129 -0.00128 2.03149 A9 1.91992 0.00009 0.00000 -0.00065 -0.00064 1.91928 A10 1.85850 -0.00001 0.00000 0.00007 0.00007 1.85857 A11 1.89919 -0.00002 0.00000 0.00140 0.00141 1.90059 A12 1.79485 -0.00007 0.00000 0.00038 0.00036 1.79521 A13 1.51606 0.00012 0.00000 0.00144 0.00142 1.51748 A14 2.05660 -0.00005 0.00000 -0.00356 -0.00355 2.05305 A15 2.03118 -0.00011 0.00000 -0.00236 -0.00236 2.02882 A16 1.99587 -0.00004 0.00000 -0.00010 -0.00010 1.99577 A17 1.93176 0.00003 0.00000 0.00237 0.00238 1.93414 A18 1.90417 0.00007 0.00000 0.00235 0.00233 1.90650 A19 2.32889 0.00028 0.00000 0.00055 0.00051 2.32939 A20 1.90111 0.00001 0.00000 0.00002 0.00002 1.90113 A21 1.87013 0.00001 0.00000 -0.00140 -0.00140 1.86873 A22 1.98236 -0.00002 0.00000 0.00079 0.00079 1.98316 A23 1.86230 0.00001 0.00000 -0.00009 -0.00009 1.86221 A24 1.92125 0.00000 0.00000 0.00036 0.00036 1.92161 A25 1.92223 0.00000 0.00000 0.00022 0.00022 1.92245 A26 1.93194 -0.00001 0.00000 -0.00020 -0.00020 1.93174 A27 1.92509 0.00002 0.00000 -0.00010 -0.00010 1.92499 A28 1.94102 -0.00001 0.00000 0.00045 0.00045 1.94147 A29 1.88759 0.00000 0.00000 0.00018 0.00018 1.88777 A30 1.88630 0.00000 0.00000 -0.00064 -0.00064 1.88566 A31 1.89032 0.00000 0.00000 0.00031 0.00031 1.89062 A32 1.81674 0.00025 0.00000 0.00075 0.00074 1.81749 A33 1.62219 -0.00051 0.00000 -0.00232 -0.00235 1.61984 A34 1.99768 0.00027 0.00000 -0.00323 -0.00323 1.99445 A35 1.83538 0.00028 0.00000 -0.00075 -0.00075 1.83463 D1 -1.00142 -0.00002 0.00000 -0.01654 -0.01654 -1.01797 D2 1.13865 -0.00003 0.00000 -0.01723 -0.01722 1.12143 D3 -3.11213 -0.00008 0.00000 -0.01806 -0.01806 -3.13019 D4 1.07129 0.00001 0.00000 -0.01555 -0.01555 1.05574 D5 -3.07182 0.00001 0.00000 -0.01623 -0.01623 -3.08805 D6 -1.03942 -0.00005 0.00000 -0.01706 -0.01707 -1.05649 D7 -3.09540 0.00001 0.00000 -0.01476 -0.01476 -3.11016 D8 -0.95533 0.00001 0.00000 -0.01544 -0.01544 -0.97077 D9 1.07708 -0.00005 0.00000 -0.01627 -0.01628 1.06080 D10 2.67390 -0.00007 0.00000 -0.00833 -0.00833 2.66557 D11 -1.58499 -0.00006 0.00000 -0.00834 -0.00835 -1.59334 D12 0.72663 -0.00015 0.00000 -0.01141 -0.01141 0.71522 D13 -1.42261 -0.00005 0.00000 -0.00882 -0.00882 -1.43143 D14 0.60168 -0.00005 0.00000 -0.00883 -0.00883 0.59284 D15 2.91330 -0.00013 0.00000 -0.01190 -0.01189 2.90141 D16 0.57327 -0.00011 0.00000 -0.00708 -0.00708 0.56619 D17 2.59756 -0.00010 0.00000 -0.00709 -0.00709 2.59047 D18 -1.37400 -0.00018 0.00000 -0.01016 -0.01015 -1.38415 D19 -2.98711 0.00002 0.00000 0.00215 0.00216 -2.98495 D20 1.15563 -0.00007 0.00000 0.00130 0.00131 1.15694 D21 -0.81048 -0.00002 0.00000 0.00050 0.00051 -0.80996 D22 -0.23534 0.00007 0.00000 0.01534 0.01535 -0.21999 D23 -2.31650 0.00008 0.00000 0.01862 0.01863 -2.29787 D24 1.80774 0.00000 0.00000 0.01368 0.01369 1.82143 D25 1.24351 -0.00010 0.00000 -0.03222 -0.03221 1.21130 D26 -0.76488 -0.00012 0.00000 -0.03139 -0.03139 -0.79627 D27 -2.89168 -0.00011 0.00000 -0.03119 -0.03118 -2.92287 D28 2.98625 0.00000 0.00000 -0.03243 -0.03244 2.95381 D29 0.97786 -0.00003 0.00000 -0.03160 -0.03161 0.94624 D30 -1.14894 -0.00002 0.00000 -0.03140 -0.03141 -1.18035 D31 -1.12325 0.00005 0.00000 -0.02753 -0.02752 -1.15077 D32 -3.13164 0.00003 0.00000 -0.02670 -0.02670 3.12484 D33 1.02474 0.00004 0.00000 -0.02650 -0.02649 0.99825 D34 0.89390 0.00006 0.00000 0.01611 0.01610 0.91000 D35 -0.79914 -0.00005 0.00000 0.01413 0.01414 -0.78499 D36 -3.00994 -0.00006 0.00000 0.01086 0.01086 -2.99909 D37 -0.22469 -0.00004 0.00000 -0.01545 -0.01544 -0.24013 D38 1.02273 -0.00003 0.00000 -0.01518 -0.01518 1.00755 D39 3.11109 -0.00002 0.00000 -0.01514 -0.01514 3.09595 D40 -1.07444 -0.00001 0.00000 -0.01453 -0.01453 -1.08897 D41 -3.12355 -0.00003 0.00000 -0.01432 -0.01431 -3.13787 D42 -1.03519 -0.00002 0.00000 -0.01428 -0.01428 -1.04947 D43 1.06246 -0.00002 0.00000 -0.01367 -0.01367 1.04880 D44 -1.07483 -0.00002 0.00000 -0.01407 -0.01407 -1.08891 D45 1.01353 -0.00001 0.00000 -0.01404 -0.01404 0.99949 D46 3.11118 -0.00001 0.00000 -0.01342 -0.01342 3.09776 D47 0.60308 -0.00006 0.00000 0.00581 0.00581 0.60889 D48 -0.17274 -0.00024 0.00000 -0.02349 -0.02349 -0.19624 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.086980 0.001800 NO RMS Displacement 0.021448 0.001200 NO Predicted change in Energy=-2.987936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538297 1.616928 0.649803 2 1 0 -0.884116 2.453860 0.891162 3 1 0 -2.488750 2.015846 0.299404 4 1 0 -1.705856 1.038674 1.556297 5 6 0 -0.898494 0.779329 -0.431027 6 1 0 -0.699998 1.365313 -1.331909 7 6 0 0.434306 0.075885 -0.060608 8 1 0 0.121589 -0.834536 -0.958227 9 6 0 1.714907 0.813045 -0.344751 10 1 0 1.791989 1.666663 0.336568 11 1 0 1.631764 1.222679 -1.352131 12 6 0 2.960080 -0.059996 -0.233894 13 1 0 2.894903 -0.911333 -0.911528 14 1 0 3.848082 0.513861 -0.494301 15 1 0 3.084363 -0.442655 0.776853 16 8 0 -1.748298 -0.310087 -0.768150 17 8 0 -0.963419 -1.108827 -1.606713 18 1 0 -1.231535 -1.210525 0.781343 19 8 0 0.499565 -0.473379 1.183113 20 8 0 -0.578855 -1.348442 1.493501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089340 0.000000 3 H 1.088704 1.765470 0.000000 4 H 1.088203 1.766469 1.774139 0.000000 5 C 1.509673 2.133645 2.142759 2.160683 0.000000 6 H 2.166388 2.482111 2.506792 3.075740 1.092870 7 C 2.602049 2.880775 3.526657 2.849849 1.551902 8 H 3.369074 3.904514 4.064503 3.629229 1.980674 9 C 3.495525 3.312804 4.419547 3.920014 2.615042 10 H 3.345354 2.844080 4.295118 3.757264 2.935177 11 H 3.769941 3.588568 4.509469 4.430860 2.728955 12 C 4.881433 4.728960 5.855192 5.116915 3.953722 13 H 5.336958 5.371703 6.246475 5.573121 4.180799 14 H 5.615942 5.298755 6.560592 5.943619 4.754415 15 H 5.062313 4.914437 6.109974 5.074256 4.337669 16 O 2.401682 3.337593 2.664189 2.687752 1.422198 17 O 3.584981 4.351828 3.965287 3.894562 2.225217 18 H 2.847085 3.682455 3.496044 2.425784 2.353779 19 O 2.967606 3.250929 3.988384 2.699899 2.475741 20 O 3.228896 3.861799 4.048703 2.640529 2.886760 6 7 8 9 10 6 H 0.000000 7 C 2.136697 0.000000 8 H 2.377809 1.316199 0.000000 9 C 2.666692 1.504686 2.372665 0.000000 10 H 3.014072 2.128762 3.274558 1.094898 0.000000 11 H 2.336207 2.101684 2.582232 1.090655 1.753425 12 C 4.078396 2.535355 3.030116 1.524777 2.161299 13 H 4.275880 2.784457 2.774770 2.164973 3.069239 14 H 4.702296 3.468974 3.990007 2.159239 2.499362 15 H 4.694360 2.827194 3.455735 2.170297 2.512629 16 O 2.055170 2.326661 1.951321 3.665308 4.202568 17 O 2.503254 2.397420 1.293450 3.529812 4.367146 18 H 3.373915 2.266883 2.235714 3.747591 4.197349 19 O 3.338424 1.361173 2.204232 2.338015 2.639466 20 O 3.919448 2.338900 2.601094 3.648635 4.006277 11 12 13 14 15 11 H 0.000000 12 C 2.158735 0.000000 13 H 2.518663 1.090051 0.000000 14 H 2.479993 1.088885 1.764598 0.000000 15 H 3.068544 1.087880 1.762437 1.764659 0.000000 16 O 3.757024 4.745187 4.684162 5.663334 5.075355 17 O 3.497958 4.287018 3.925422 5.198184 4.744440 18 H 4.320958 4.463638 4.470215 5.513917 4.383677 19 O 3.253606 2.869308 3.212004 3.873103 2.616711 20 O 4.426638 4.143434 4.247613 5.197817 3.840990 16 17 18 19 20 16 O 0.000000 17 O 1.399003 0.000000 18 H 1.865143 2.405211 0.000000 19 O 2.981104 3.213603 1.923931 0.000000 20 O 2.749698 3.133150 0.975798 1.423047 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 -1.530527 1.532152 0.843678 2 1 0 -0.873149 2.339242 1.164805 3 1 0 -2.485063 1.965212 0.549404 4 1 0 -1.687169 0.860469 1.685396 5 6 0 -0.904302 0.815063 -0.327961 6 1 0 -0.716654 1.493863 -1.163654 7 6 0 0.432692 0.077445 -0.050893 8 1 0 0.108687 -0.732483 -1.036498 9 6 0 1.709971 0.841908 -0.270520 10 1 0 1.795689 1.618170 0.496859 11 1 0 1.614635 1.356436 -1.227442 12 6 0 2.956107 -0.036778 -0.268512 13 1 0 2.882339 -0.811153 -1.032130 14 1 0 3.841050 0.562405 -0.477139 15 1 0 3.092630 -0.524804 0.694127 16 8 0 -1.758550 -0.233062 -0.768806 17 8 0 -0.984278 -0.937181 -1.697208 18 1 0 -1.223156 -1.292929 0.669524 19 8 0 0.512991 -0.601111 1.126352 20 8 0 -0.561848 -1.505293 1.354912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0300585 1.1873977 1.1649202 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9451348131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9330339480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-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-ts096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.022676 -0.002311 0.000623 Ang= -2.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.812719124 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008373 -0.000050934 -0.000003253 2 1 0.000004689 0.000016259 -0.000002341 3 1 -0.000027566 -0.000001917 0.000003793 4 1 -0.000024847 0.000083411 -0.000009322 5 6 0.000075588 -0.000050411 0.000046502 6 1 -0.000040401 -0.000021254 -0.000036957 7 6 -0.000026894 0.000042727 -0.000018203 8 1 -0.000021460 0.000014639 -0.000095311 9 6 -0.000003015 -0.000021902 0.000059632 10 1 0.000031145 0.000020307 0.000000491 11 1 -0.000021681 0.000018476 -0.000012728 12 6 0.000009802 -0.000023114 -0.000007091 13 1 0.000004783 -0.000009041 -0.000016563 14 1 0.000014554 0.000013790 0.000000849 15 1 0.000006097 -0.000001535 0.000018366 16 8 0.000108219 -0.000057899 -0.000171395 17 8 -0.000088585 0.000106545 0.000227295 18 1 0.000013088 0.000066440 0.000009690 19 8 -0.000327723 -0.000304533 0.000065576 20 8 0.000322580 0.000159947 -0.000059030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327723 RMS 0.000091624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404836 RMS 0.000055588 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07733 0.00089 0.00171 0.00216 0.00478 Eigenvalues --- 0.00679 0.01363 0.02419 0.02962 0.03342 Eigenvalues --- 0.03400 0.03751 0.04301 0.04449 0.04501 Eigenvalues --- 0.04546 0.05185 0.06055 0.06540 0.07144 Eigenvalues --- 0.07400 0.09767 0.10715 0.10766 0.12129 Eigenvalues --- 0.12302 0.13440 0.14023 0.15227 0.15457 Eigenvalues --- 0.15997 0.17375 0.18905 0.19882 0.20915 Eigenvalues --- 0.23097 0.24984 0.27403 0.27527 0.29644 Eigenvalues --- 0.30080 0.31630 0.31983 0.32898 0.32936 Eigenvalues --- 0.32996 0.33157 0.33302 0.33438 0.33886 Eigenvalues --- 0.34066 0.35085 0.41025 0.55557 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.73888 0.59758 0.11742 -0.11526 -0.10030 A19 R6 A33 D26 D25 1 0.08148 -0.06831 0.06720 0.06082 0.05813 RFO step: Lambda0=1.436366477D-08 Lambda=-3.16401823D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269627 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00001 0.00000 0.00004 0.00004 2.05859 R2 2.05735 0.00002 0.00000 0.00008 0.00008 2.05744 R3 2.05641 -0.00005 0.00000 -0.00006 -0.00006 2.05635 R4 2.85287 0.00004 0.00000 0.00002 0.00002 2.85289 R5 2.06523 0.00001 0.00000 0.00005 0.00005 2.06527 R6 2.93267 0.00004 0.00000 -0.00003 -0.00003 2.93264 R7 2.68756 -0.00003 0.00000 0.00005 0.00005 2.68761 R8 2.48726 -0.00001 0.00000 -0.00014 -0.00014 2.48712 R9 2.84344 0.00003 0.00000 0.00001 0.00001 2.84345 R10 2.57224 0.00005 0.00000 0.00028 0.00028 2.57252 R11 2.44427 -0.00007 0.00000 0.00037 0.00037 2.44464 R12 2.06906 0.00002 0.00000 0.00004 0.00004 2.06909 R13 2.06104 0.00002 0.00000 0.00008 0.00008 2.06112 R14 2.88141 0.00004 0.00000 0.00014 0.00014 2.88155 R15 2.05990 0.00002 0.00000 0.00003 0.00003 2.05993 R16 2.05769 0.00002 0.00000 0.00007 0.00007 2.05776 R17 2.05580 0.00002 0.00000 0.00006 0.00006 2.05585 R18 2.64373 -0.00021 0.00000 -0.00092 -0.00092 2.64282 R19 1.84399 -0.00001 0.00000 0.00007 0.00007 1.84406 R20 2.68917 -0.00040 0.00000 -0.00168 -0.00168 2.68749 A1 1.89027 0.00000 0.00000 -0.00008 -0.00008 1.89019 A2 1.89247 -0.00003 0.00000 -0.00013 -0.00013 1.89235 A3 1.90751 -0.00001 0.00000 0.00002 0.00002 1.90753 A4 1.90539 -0.00005 0.00000 -0.00036 -0.00036 1.90504 A5 1.92075 -0.00001 0.00000 -0.00019 -0.00019 1.92056 A6 1.94639 0.00011 0.00000 0.00072 0.00072 1.94710 A7 1.94943 -0.00004 0.00000 -0.00021 -0.00021 1.94922 A8 2.03149 0.00010 0.00000 0.00084 0.00084 2.03234 A9 1.91928 -0.00002 0.00000 -0.00013 -0.00013 1.91915 A10 1.85857 -0.00002 0.00000 0.00012 0.00012 1.85869 A11 1.90059 -0.00001 0.00000 -0.00057 -0.00057 1.90002 A12 1.79521 -0.00001 0.00000 -0.00012 -0.00012 1.79508 A13 1.51748 -0.00003 0.00000 -0.00035 -0.00035 1.51713 A14 2.05305 -0.00002 0.00000 0.00003 0.00003 2.05308 A15 2.02882 0.00008 0.00000 0.00003 0.00003 2.02885 A16 1.99577 0.00004 0.00000 0.00139 0.00139 1.99716 A17 1.93414 -0.00003 0.00000 -0.00076 -0.00076 1.93338 A18 1.90650 -0.00003 0.00000 -0.00028 -0.00028 1.90622 A19 2.32939 -0.00002 0.00000 -0.00023 -0.00023 2.32916 A20 1.90113 0.00001 0.00000 0.00024 0.00024 1.90137 A21 1.86873 -0.00003 0.00000 0.00001 0.00001 1.86873 A22 1.98316 0.00004 0.00000 0.00009 0.00009 1.98324 A23 1.86221 0.00000 0.00000 -0.00018 -0.00018 1.86203 A24 1.92161 -0.00003 0.00000 -0.00019 -0.00019 1.92142 A25 1.92245 0.00000 0.00000 0.00002 0.00002 1.92248 A26 1.93174 0.00001 0.00000 0.00011 0.00011 1.93184 A27 1.92499 -0.00001 0.00000 -0.00011 -0.00011 1.92488 A28 1.94147 0.00000 0.00000 -0.00008 -0.00008 1.94139 A29 1.88777 0.00000 0.00000 0.00001 0.00001 1.88778 A30 1.88566 0.00000 0.00000 0.00014 0.00014 1.88580 A31 1.89062 0.00000 0.00000 -0.00006 -0.00006 1.89056 A32 1.81749 0.00003 0.00000 0.00014 0.00014 1.81763 A33 1.61984 0.00006 0.00000 0.00046 0.00046 1.62030 A34 1.99445 0.00005 0.00000 0.00055 0.00055 1.99501 A35 1.83463 -0.00009 0.00000 -0.00010 -0.00010 1.83454 D1 -1.01797 -0.00001 0.00000 0.00130 0.00130 -1.01666 D2 1.12143 0.00001 0.00000 0.00196 0.00196 1.12339 D3 -3.13019 0.00004 0.00000 0.00225 0.00225 -3.12794 D4 1.05574 -0.00003 0.00000 0.00110 0.00110 1.05685 D5 -3.08805 0.00000 0.00000 0.00176 0.00176 -3.08629 D6 -1.05649 0.00003 0.00000 0.00205 0.00205 -1.05443 D7 -3.11016 -0.00003 0.00000 0.00100 0.00100 -3.10916 D8 -0.97077 0.00000 0.00000 0.00166 0.00166 -0.96911 D9 1.06080 0.00003 0.00000 0.00195 0.00195 1.06275 D10 2.66557 0.00000 0.00000 0.00179 0.00179 2.66735 D11 -1.59334 0.00003 0.00000 0.00319 0.00319 -1.59015 D12 0.71522 0.00004 0.00000 0.00281 0.00281 0.71804 D13 -1.43143 0.00001 0.00000 0.00221 0.00221 -1.42922 D14 0.59284 0.00003 0.00000 0.00362 0.00362 0.59646 D15 2.90141 0.00004 0.00000 0.00324 0.00324 2.90465 D16 0.56619 -0.00002 0.00000 0.00157 0.00157 0.56776 D17 2.59047 0.00001 0.00000 0.00297 0.00297 2.59344 D18 -1.38415 0.00002 0.00000 0.00260 0.00260 -1.38155 D19 -2.98495 -0.00007 0.00000 -0.00107 -0.00107 -2.98602 D20 1.15694 0.00000 0.00000 -0.00036 -0.00036 1.15658 D21 -0.80996 0.00003 0.00000 -0.00022 -0.00021 -0.81018 D22 -0.21999 -0.00005 0.00000 -0.00372 -0.00372 -0.22370 D23 -2.29787 -0.00001 0.00000 -0.00384 -0.00384 -2.30171 D24 1.82143 0.00002 0.00000 -0.00392 -0.00392 1.81751 D25 1.21130 0.00003 0.00000 0.00218 0.00218 1.21348 D26 -0.79627 0.00004 0.00000 0.00227 0.00227 -0.79400 D27 -2.92287 0.00003 0.00000 0.00218 0.00218 -2.92069 D28 2.95381 0.00001 0.00000 0.00261 0.00260 2.95642 D29 0.94624 0.00001 0.00000 0.00269 0.00269 0.94893 D30 -1.18035 0.00001 0.00000 0.00260 0.00260 -1.17775 D31 -1.15077 -0.00003 0.00000 0.00241 0.00241 -1.14836 D32 3.12484 -0.00002 0.00000 0.00249 0.00249 3.12734 D33 0.99825 -0.00003 0.00000 0.00240 0.00240 1.00065 D34 0.91000 -0.00001 0.00000 0.00184 0.00184 0.91184 D35 -0.78499 0.00000 0.00000 0.00266 0.00266 -0.78234 D36 -2.99909 -0.00001 0.00000 0.00161 0.00161 -2.99747 D37 -0.24013 0.00006 0.00000 0.00374 0.00374 -0.23639 D38 1.00755 0.00000 0.00000 0.00045 0.00045 1.00800 D39 3.09595 -0.00001 0.00000 0.00046 0.00046 3.09641 D40 -1.08897 -0.00001 0.00000 0.00025 0.00025 -1.08871 D41 -3.13787 0.00002 0.00000 0.00068 0.00068 -3.13719 D42 -1.04947 0.00002 0.00000 0.00069 0.00069 -1.04878 D43 1.04880 0.00001 0.00000 0.00048 0.00048 1.04928 D44 -1.08891 0.00000 0.00000 0.00037 0.00037 -1.08854 D45 0.99949 0.00000 0.00000 0.00038 0.00038 0.99987 D46 3.09776 -0.00001 0.00000 0.00017 0.00017 3.09793 D47 0.60889 -0.00003 0.00000 -0.00141 -0.00141 0.60748 D48 -0.19624 -0.00008 0.00000 -0.00829 -0.00829 -0.20453 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.009073 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-1.574824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538118 1.618425 0.648292 2 1 0 -0.884787 2.456882 0.886733 3 1 0 -2.489380 2.015240 0.297563 4 1 0 -1.704540 1.042946 1.556725 5 6 0 -0.898349 0.778770 -0.430976 6 1 0 -0.700461 1.363109 -1.333089 7 6 0 0.434425 0.075384 -0.060420 8 1 0 0.121547 -0.834675 -0.958243 9 6 0 1.714977 0.813408 -0.342548 10 1 0 1.792489 1.664933 0.341369 11 1 0 1.631555 1.226340 -1.348604 12 6 0 2.960290 -0.059954 -0.234809 13 1 0 2.895276 -0.908935 -0.915436 14 1 0 3.848199 0.515021 -0.493211 15 1 0 3.084662 -0.446000 0.774671 16 8 0 -1.748552 -0.310934 -0.766266 17 8 0 -0.964794 -1.110589 -1.604196 18 1 0 -1.232655 -1.209565 0.782921 19 8 0 0.499120 -0.475178 1.182918 20 8 0 -0.576977 -1.352324 1.491410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089360 0.000000 3 H 1.088749 1.765472 0.000000 4 H 1.088174 1.766380 1.773927 0.000000 5 C 1.509683 2.133683 2.142663 2.161177 0.000000 6 H 2.166270 2.481517 2.506896 3.075988 1.092895 7 C 2.602724 2.882525 3.527014 2.850703 1.551887 8 H 3.369442 3.905252 4.063989 3.631132 1.980254 9 C 3.494630 3.312236 4.419362 3.918293 2.615052 10 H 3.345042 2.844716 4.296398 3.754087 2.936395 11 H 3.766716 3.583705 4.507142 4.427651 2.728145 12 C 4.881853 4.730427 5.855660 5.117286 3.953611 13 H 5.337394 5.372655 6.246334 5.574920 4.180269 14 H 5.615419 5.298700 6.560555 5.942546 4.754278 15 H 5.064377 4.918923 6.111896 5.075926 4.337975 16 O 2.401601 3.337560 2.663014 2.689092 1.422224 17 O 3.584679 4.351780 3.963819 3.895685 2.224981 18 H 2.847623 3.684376 3.494896 2.428015 2.353462 19 O 2.969737 3.255749 3.989633 2.701953 2.475876 20 O 3.234191 3.869164 4.052535 2.648204 2.887977 6 7 8 9 10 6 H 0.000000 7 C 2.136794 0.000000 8 H 2.376229 1.316125 0.000000 9 C 2.667899 1.504689 2.373664 0.000000 10 H 3.018230 2.128953 3.275528 1.094918 0.000000 11 H 2.336075 2.101722 2.584626 1.090698 1.753361 12 C 4.078287 2.535492 3.030184 1.524852 2.161244 13 H 4.273868 2.784910 2.775054 2.165127 3.069283 14 H 4.702654 3.469069 3.990723 2.159252 2.498952 15 H 4.694964 2.827185 3.454578 2.170328 2.512668 16 O 2.054800 2.326553 1.951520 3.666022 4.203556 17 O 2.502510 2.397413 1.293646 3.531954 4.369366 18 H 3.373334 2.267482 2.237421 3.748018 4.196332 19 O 3.338950 1.361321 2.203717 2.337907 2.638387 20 O 3.920028 2.338688 2.599364 3.647856 4.005097 11 12 13 14 15 11 H 0.000000 12 C 2.158849 0.000000 13 H 2.518736 1.090068 0.000000 14 H 2.480158 1.088922 1.764649 0.000000 15 H 3.068638 1.087910 1.762565 1.764674 0.000000 16 O 3.758650 4.745380 4.684549 5.663954 5.074711 17 O 3.502512 4.287813 3.926219 5.200172 4.743288 18 H 4.322121 4.465217 4.473769 5.515232 4.384327 19 O 3.253641 2.870491 3.214467 3.873788 2.617736 20 O 4.426376 4.142741 4.248063 5.196910 3.839627 16 17 18 19 20 16 O 0.000000 17 O 1.398518 0.000000 18 H 1.863778 2.404137 0.000000 19 O 2.979652 3.211666 1.923114 0.000000 20 O 2.748488 3.129156 0.975834 1.422159 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 -1.529920 1.535758 0.840889 2 1 0 -0.873208 2.344924 1.158199 3 1 0 -2.485279 1.966584 0.545845 4 1 0 -1.685283 0.867606 1.685613 5 6 0 -0.904145 0.815035 -0.328772 6 1 0 -0.717235 1.491355 -1.166670 7 6 0 0.432779 0.077553 -0.051089 8 1 0 0.108212 -0.733052 -1.035854 9 6 0 1.710101 0.842205 -0.269826 10 1 0 1.796615 1.616963 0.499011 11 1 0 1.614331 1.358808 -1.225635 12 6 0 2.956193 -0.036674 -0.270300 13 1 0 2.882220 -0.809240 -1.035753 14 1 0 3.841112 0.563029 -0.477728 15 1 0 3.092967 -0.526870 0.691236 16 8 0 -1.759059 -0.233926 -0.766407 17 8 0 -0.986266 -0.940197 -1.693675 18 1 0 -1.224320 -1.290430 0.672871 19 8 0 0.512715 -0.600938 1.126389 20 8 0 -0.559913 -1.506555 1.354124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0301171 1.1866693 1.1654206 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9541991439 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9421004668 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-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-ts096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 -0.000225 0.000016 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812720866 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003833 -0.000003592 -0.000002457 2 1 -0.000000376 0.000001890 -0.000003311 3 1 -0.000000591 -0.000001873 0.000002128 4 1 0.000006368 -0.000005024 0.000002620 5 6 0.000000627 -0.000005124 -0.000008106 6 1 0.000003723 0.000000331 0.000000720 7 6 -0.000017089 -0.000020760 -0.000004973 8 1 0.000029581 0.000021421 0.000014217 9 6 -0.000000584 -0.000001212 -0.000003609 10 1 0.000005982 -0.000003649 0.000001587 11 1 -0.000002833 0.000001428 0.000002570 12 6 -0.000002450 -0.000001226 -0.000004253 13 1 0.000000337 0.000000336 -0.000001866 14 1 -0.000000135 -0.000001907 0.000003218 15 1 -0.000002639 -0.000003916 -0.000001279 16 8 -0.000004023 0.000011927 0.000006576 17 8 -0.000012247 -0.000015125 -0.000014603 18 1 -0.000002444 0.000018064 0.000026845 19 8 0.000044430 0.000039623 0.000005828 20 8 -0.000049470 -0.000031611 -0.000021852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049470 RMS 0.000014153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048815 RMS 0.000009858 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07771 0.00024 0.00166 0.00218 0.00421 Eigenvalues --- 0.00661 0.01369 0.02419 0.02948 0.03342 Eigenvalues --- 0.03398 0.03751 0.04301 0.04449 0.04501 Eigenvalues --- 0.04546 0.05187 0.06040 0.06508 0.07141 Eigenvalues --- 0.07398 0.09762 0.10715 0.10771 0.12129 Eigenvalues --- 0.12304 0.13438 0.14022 0.15229 0.15472 Eigenvalues --- 0.15997 0.17384 0.18906 0.19887 0.20992 Eigenvalues --- 0.23096 0.24996 0.27409 0.27538 0.29643 Eigenvalues --- 0.30079 0.31663 0.32009 0.32898 0.32936 Eigenvalues --- 0.32998 0.33157 0.33304 0.33437 0.33884 Eigenvalues --- 0.34070 0.35087 0.41023 0.55550 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.73879 0.59736 0.11726 -0.11483 -0.10184 A19 R6 A33 D26 D25 1 0.08140 -0.06786 0.06725 0.05875 0.05597 RFO step: Lambda0=6.352437271D-09 Lambda=-1.52815355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299158 RMS(Int)= 0.00009208 Iteration 2 RMS(Cart)= 0.00011500 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00000 0.00000 -0.00007 -0.00007 2.05853 R2 2.05744 0.00000 0.00000 -0.00001 -0.00001 2.05743 R3 2.05635 0.00000 0.00000 0.00013 0.00013 2.05648 R4 2.85289 -0.00001 0.00000 -0.00003 -0.00003 2.85285 R5 2.06527 0.00000 0.00000 -0.00009 -0.00009 2.06518 R6 2.93264 -0.00001 0.00000 -0.00007 -0.00007 2.93257 R7 2.68761 0.00000 0.00000 0.00001 0.00001 2.68762 R8 2.48712 -0.00001 0.00000 0.00037 0.00037 2.48748 R9 2.84345 0.00000 0.00000 -0.00005 -0.00005 2.84340 R10 2.57252 0.00000 0.00000 0.00001 0.00001 2.57253 R11 2.44464 0.00002 0.00000 -0.00069 -0.00069 2.44395 R12 2.06909 0.00000 0.00000 -0.00018 -0.00018 2.06891 R13 2.06112 0.00000 0.00000 -0.00015 -0.00015 2.06097 R14 2.88155 0.00000 0.00000 0.00019 0.00019 2.88174 R15 2.05993 0.00000 0.00000 -0.00004 -0.00004 2.05989 R16 2.05776 0.00000 0.00000 -0.00003 -0.00003 2.05774 R17 2.05585 0.00000 0.00000 0.00006 0.00006 2.05591 R18 2.64282 0.00001 0.00000 0.00055 0.00055 2.64337 R19 1.84406 -0.00002 0.00000 0.00003 0.00003 1.84408 R20 2.68749 0.00005 0.00000 0.00136 0.00136 2.68885 A1 1.89019 0.00000 0.00000 0.00004 0.00004 1.89023 A2 1.89235 0.00000 0.00000 0.00023 0.00023 1.89258 A3 1.90753 0.00000 0.00000 0.00012 0.00012 1.90765 A4 1.90504 0.00000 0.00000 0.00008 0.00008 1.90512 A5 1.92056 0.00000 0.00000 -0.00002 -0.00002 1.92054 A6 1.94710 -0.00001 0.00000 -0.00044 -0.00044 1.94666 A7 1.94922 0.00001 0.00000 0.00064 0.00064 1.94986 A8 2.03234 -0.00001 0.00000 -0.00079 -0.00079 2.03154 A9 1.91915 0.00000 0.00000 -0.00036 -0.00036 1.91879 A10 1.85869 0.00000 0.00000 0.00053 0.00053 1.85921 A11 1.90002 0.00000 0.00000 0.00015 0.00015 1.90017 A12 1.79508 0.00001 0.00000 -0.00016 -0.00017 1.79492 A13 1.51713 0.00000 0.00000 -0.00025 -0.00025 1.51688 A14 2.05308 0.00001 0.00000 0.00182 0.00182 2.05489 A15 2.02885 -0.00001 0.00000 -0.00058 -0.00058 2.02827 A16 1.99716 -0.00001 0.00000 -0.00005 -0.00005 1.99711 A17 1.93338 0.00001 0.00000 0.00013 0.00013 1.93351 A18 1.90622 0.00000 0.00000 -0.00094 -0.00094 1.90528 A19 2.32916 0.00000 0.00000 0.00023 0.00023 2.32939 A20 1.90137 0.00000 0.00000 -0.00011 -0.00011 1.90125 A21 1.86873 0.00000 0.00000 0.00115 0.00115 1.86989 A22 1.98324 0.00000 0.00000 -0.00127 -0.00127 1.98197 A23 1.86203 0.00000 0.00000 0.00057 0.00057 1.86260 A24 1.92142 0.00000 0.00000 -0.00024 -0.00025 1.92118 A25 1.92248 0.00000 0.00000 0.00006 0.00006 1.92254 A26 1.93184 0.00000 0.00000 -0.00004 -0.00004 1.93181 A27 1.92488 0.00000 0.00000 0.00036 0.00036 1.92523 A28 1.94139 0.00000 0.00000 -0.00050 -0.00050 1.94089 A29 1.88778 0.00000 0.00000 0.00000 0.00000 1.88778 A30 1.88580 0.00000 0.00000 0.00024 0.00024 1.88605 A31 1.89056 0.00000 0.00000 -0.00005 -0.00005 1.89051 A32 1.81763 0.00000 0.00000 -0.00001 -0.00001 1.81762 A33 1.62030 -0.00001 0.00000 0.00004 0.00004 1.62034 A34 1.99501 -0.00003 0.00000 -0.00018 -0.00018 1.99482 A35 1.83454 0.00000 0.00000 -0.00033 -0.00033 1.83421 D1 -1.01666 0.00000 0.00000 0.00933 0.00933 -1.00733 D2 1.12339 0.00000 0.00000 0.00996 0.00996 1.13335 D3 -3.12794 0.00000 0.00000 0.00896 0.00896 -3.11897 D4 1.05685 0.00000 0.00000 0.00945 0.00945 1.06629 D5 -3.08629 0.00001 0.00000 0.01008 0.01008 -3.07621 D6 -1.05443 0.00000 0.00000 0.00908 0.00908 -1.04535 D7 -3.10916 0.00000 0.00000 0.00924 0.00924 -3.09992 D8 -0.96911 0.00000 0.00000 0.00987 0.00987 -0.95924 D9 1.06275 0.00000 0.00000 0.00887 0.00887 1.07162 D10 2.66735 0.00000 0.00000 0.00007 0.00007 2.66743 D11 -1.59015 -0.00001 0.00000 0.00024 0.00024 -1.58991 D12 0.71804 -0.00001 0.00000 0.00014 0.00014 0.71817 D13 -1.42922 0.00000 0.00000 0.00078 0.00078 -1.42844 D14 0.59646 0.00000 0.00000 0.00095 0.00095 0.59741 D15 2.90465 0.00000 0.00000 0.00084 0.00084 2.90550 D16 0.56776 0.00000 0.00000 0.00107 0.00107 0.56884 D17 2.59344 0.00000 0.00000 0.00124 0.00124 2.59468 D18 -1.38155 0.00000 0.00000 0.00114 0.00114 -1.38042 D19 -2.98602 0.00001 0.00000 0.00108 0.00108 -2.98494 D20 1.15658 0.00000 0.00000 0.00042 0.00042 1.15700 D21 -0.81018 0.00000 0.00000 -0.00015 -0.00015 -0.81033 D22 -0.22370 0.00000 0.00000 -0.00231 -0.00231 -0.22601 D23 -2.30171 -0.00001 0.00000 -0.00421 -0.00421 -2.30591 D24 1.81751 -0.00001 0.00000 -0.00302 -0.00302 1.81449 D25 1.21348 0.00000 0.00000 0.02253 0.02253 1.23601 D26 -0.79400 0.00000 0.00000 0.02132 0.02132 -0.77268 D27 -2.92069 0.00000 0.00000 0.02124 0.02124 -2.89945 D28 2.95642 0.00000 0.00000 0.02319 0.02319 2.97961 D29 0.94893 0.00000 0.00000 0.02198 0.02198 0.97092 D30 -1.17775 0.00000 0.00000 0.02190 0.02190 -1.15585 D31 -1.14836 0.00001 0.00000 0.02258 0.02258 -1.12579 D32 3.12734 0.00001 0.00000 0.02137 0.02137 -3.13448 D33 1.00065 0.00001 0.00000 0.02129 0.02129 1.02194 D34 0.91184 -0.00003 0.00000 0.00216 0.00216 0.91400 D35 -0.78234 -0.00002 0.00000 0.00264 0.00264 -0.77970 D36 -2.99747 -0.00002 0.00000 0.00330 0.00330 -2.99417 D37 -0.23639 0.00000 0.00000 0.00231 0.00231 -0.23408 D38 1.00800 0.00000 0.00000 0.00827 0.00827 1.01628 D39 3.09641 0.00000 0.00000 0.00848 0.00848 3.10489 D40 -1.08871 0.00000 0.00000 0.00832 0.00832 -1.08039 D41 -3.13719 0.00000 0.00000 0.00703 0.00704 -3.13015 D42 -1.04878 0.00000 0.00000 0.00724 0.00724 -1.04154 D43 1.04928 0.00000 0.00000 0.00708 0.00708 1.05637 D44 -1.08854 0.00000 0.00000 0.00762 0.00762 -1.08092 D45 0.99987 0.00000 0.00000 0.00782 0.00782 1.00768 D46 3.09793 0.00000 0.00000 0.00766 0.00766 3.10559 D47 0.60748 0.00000 0.00000 -0.00083 -0.00083 0.60665 D48 -0.20453 -0.00005 0.00000 -0.00865 -0.00865 -0.21318 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.052771 0.001800 NO RMS Displacement 0.012989 0.001200 NO Predicted change in Energy=-7.608749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542063 1.619517 0.641815 2 1 0 -0.895916 2.465633 0.872491 3 1 0 -2.497742 2.004956 0.290419 4 1 0 -1.701059 1.048952 1.554747 5 6 0 -0.897220 0.777604 -0.432638 6 1 0 -0.697900 1.358632 -1.336512 7 6 0 0.435633 0.078548 -0.054407 8 1 0 0.127924 -0.835415 -0.950333 9 6 0 1.717029 0.816388 -0.333031 10 1 0 1.801849 1.656624 0.363707 11 1 0 1.630396 1.244860 -1.332207 12 6 0 2.958935 -0.064162 -0.244834 13 1 0 2.890005 -0.898137 -0.943361 14 1 0 3.849235 0.512325 -0.491303 15 1 0 3.081906 -0.471939 0.756272 16 8 0 -1.743980 -0.315436 -0.765801 17 8 0 -0.955586 -1.117309 -1.597732 18 1 0 -1.234620 -1.204199 0.788998 19 8 0 0.495973 -0.467207 1.191272 20 8 0 -0.578872 -1.347930 1.497245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089326 0.000000 3 H 1.088744 1.765468 0.000000 4 H 1.088241 1.766555 1.774028 0.000000 5 C 1.509665 2.133730 2.142633 2.160899 0.000000 6 H 2.166668 2.478780 2.510791 3.075972 1.092845 7 C 2.602036 2.886232 3.526278 2.845437 1.551848 8 H 3.369048 3.907410 4.062179 3.629248 1.980091 9 C 3.495286 3.316741 4.423311 3.911664 2.616433 10 H 3.355662 2.862043 4.314300 3.749427 2.948188 11 H 3.755214 3.568365 4.500242 4.412649 2.723306 12 C 4.886707 4.744275 5.860296 5.117915 3.951426 13 H 5.338033 5.380099 6.243235 5.577595 4.172771 14 H 5.619247 5.309596 6.566823 5.939702 4.754225 15 H 5.076257 4.946302 6.122459 5.082069 4.336855 16 O 2.401290 3.337298 2.658567 2.692274 1.422230 17 O 3.584653 4.352359 3.961300 3.896990 2.225207 18 H 2.844215 3.686375 3.484643 2.425000 2.352398 19 O 2.968150 3.261982 3.985657 2.694031 2.475404 20 O 3.235003 3.877383 4.047263 2.647198 2.888544 6 7 8 9 10 6 H 0.000000 7 C 2.137125 0.000000 8 H 2.375913 1.316320 0.000000 9 C 2.670746 1.504665 2.373768 0.000000 10 H 3.037809 2.128776 3.277039 1.094822 0.000000 11 H 2.331077 2.102502 2.594377 1.090617 1.753588 12 C 4.072903 2.534498 3.017811 1.524951 2.161082 13 H 4.256834 2.787131 2.762802 2.165172 3.069090 14 H 4.701813 3.468678 3.984379 2.159585 2.496448 15 H 4.692299 2.821879 3.430835 2.170083 2.514644 16 O 2.054872 2.326374 1.951526 3.667002 4.211616 17 O 2.502982 2.397377 1.293283 3.532920 4.375544 18 H 3.372530 2.268594 2.240045 3.748861 4.193486 19 O 3.338969 1.361325 2.203976 2.337113 2.626943 20 O 3.920436 2.339163 2.598628 3.647649 3.997509 11 12 13 14 15 11 H 0.000000 12 C 2.158920 0.000000 13 H 2.515999 1.090048 0.000000 14 H 2.483340 1.088908 1.764619 0.000000 15 H 3.068555 1.087942 1.762731 1.764657 0.000000 16 O 3.760552 4.738349 4.673852 5.660795 5.062645 17 O 3.512498 4.273514 3.907021 5.192899 4.717963 18 H 4.325011 4.467034 4.484114 5.516450 4.378319 19 O 3.253619 2.879414 3.236317 3.877488 2.622270 20 O 4.428230 4.147164 4.265205 5.198366 3.836365 16 17 18 19 20 16 O 0.000000 17 O 1.398812 0.000000 18 H 1.861920 2.404556 0.000000 19 O 2.978349 3.210639 1.923522 0.000000 20 O 2.746798 3.126336 0.975848 1.422879 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 -1.537460 1.562892 0.778697 2 1 0 -0.889094 2.390212 1.064694 3 1 0 -2.496483 1.972456 0.465813 4 1 0 -1.687633 0.926665 1.648715 5 6 0 -0.903053 0.802667 -0.360897 6 1 0 -0.712469 1.448690 -1.221503 7 6 0 0.433380 0.078623 -0.047940 8 1 0 0.117003 -0.767236 -1.005608 9 6 0 1.712038 0.835828 -0.283926 10 1 0 1.803608 1.622643 0.471832 11 1 0 1.615757 1.336515 -1.248027 12 6 0 2.954720 -0.047966 -0.272667 13 1 0 2.879022 -0.828395 -1.029902 14 1 0 3.842608 0.545690 -0.484674 15 1 0 3.087356 -0.528131 0.694528 16 8 0 -1.753018 -0.263515 -0.765313 17 8 0 -0.972721 -1.001533 -1.661494 18 1 0 -1.228668 -1.263792 0.714974 19 8 0 0.505750 -0.557165 1.153619 20 8 0 -0.566105 -1.458735 1.404384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0280721 1.1873637 1.1664540 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9645765345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9524820269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.017314 0.001765 -0.000411 Ang= 1.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812718174 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027882 0.000006042 0.000012118 2 1 0.000011530 0.000000781 0.000015950 3 1 0.000001049 0.000020248 -0.000012481 4 1 -0.000019553 -0.000001423 -0.000001201 5 6 0.000024587 -0.000002635 0.000035310 6 1 -0.000024578 0.000007087 -0.000006176 7 6 0.000017055 0.000058188 -0.000061417 8 1 -0.000053869 -0.000026207 0.000034830 9 6 0.000000265 -0.000009468 0.000012351 10 1 -0.000019817 0.000025911 -0.000009913 11 1 0.000017245 -0.000012898 -0.000018953 12 6 0.000007404 -0.000002438 0.000026257 13 1 -0.000002320 -0.000012313 0.000000966 14 1 0.000007464 0.000003023 -0.000012501 15 1 0.000009318 0.000003781 0.000011223 16 8 0.000051132 -0.000080166 -0.000097825 17 8 -0.000041309 0.000092925 0.000071900 18 1 0.000014906 -0.000017780 -0.000060767 19 8 -0.000236009 -0.000270369 0.000054803 20 8 0.000263383 0.000217713 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270369 RMS 0.000071606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346173 RMS 0.000040110 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07822 0.00104 0.00171 0.00221 0.00413 Eigenvalues --- 0.00658 0.01367 0.02418 0.02952 0.03342 Eigenvalues --- 0.03401 0.03751 0.04301 0.04449 0.04501 Eigenvalues --- 0.04546 0.05187 0.06036 0.06498 0.07140 Eigenvalues --- 0.07394 0.09762 0.10715 0.10770 0.12129 Eigenvalues --- 0.12304 0.13436 0.14022 0.15228 0.15470 Eigenvalues --- 0.15997 0.17390 0.18910 0.19891 0.21046 Eigenvalues --- 0.23090 0.25009 0.27413 0.27545 0.29645 Eigenvalues --- 0.30079 0.31687 0.32032 0.32898 0.32936 Eigenvalues --- 0.32999 0.33157 0.33306 0.33435 0.33884 Eigenvalues --- 0.34077 0.35105 0.41026 0.55540 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73791 -0.59690 -0.11779 0.11466 0.10545 A19 R6 A33 D26 D12 1 -0.08104 0.06781 -0.06743 -0.05882 -0.05734 RFO step: Lambda0=1.278525341D-10 Lambda=-5.66948949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01078186 RMS(Int)= 0.00006343 Iteration 2 RMS(Cart)= 0.00007951 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 0.00001 0.00000 0.00006 0.00006 2.05858 R2 2.05743 0.00001 0.00000 0.00001 0.00001 2.05744 R3 2.05648 0.00000 0.00000 -0.00009 -0.00009 2.05639 R4 2.85285 0.00004 0.00000 0.00004 0.00004 2.85290 R5 2.06518 0.00000 0.00000 0.00008 0.00008 2.06525 R6 2.93257 0.00003 0.00000 0.00002 0.00002 2.93259 R7 2.68762 0.00002 0.00000 0.00001 0.00001 2.68763 R8 2.48748 -0.00001 0.00000 -0.00018 -0.00018 2.48730 R9 2.84340 0.00001 0.00000 0.00003 0.00003 2.84343 R10 2.57253 0.00003 0.00000 0.00002 0.00002 2.57255 R11 2.44395 -0.00001 0.00000 0.00033 0.00033 2.44428 R12 2.06891 0.00001 0.00000 0.00016 0.00016 2.06907 R13 2.06097 0.00001 0.00000 0.00013 0.00013 2.06110 R14 2.88174 0.00002 0.00000 -0.00015 -0.00015 2.88159 R15 2.05989 0.00001 0.00000 0.00003 0.00003 2.05993 R16 2.05774 0.00001 0.00000 0.00003 0.00003 2.05776 R17 2.05591 0.00001 0.00000 -0.00005 -0.00005 2.05587 R18 2.64337 -0.00011 0.00000 -0.00048 -0.00048 2.64289 R19 1.84408 0.00003 0.00000 -0.00002 -0.00002 1.84406 R20 2.68885 -0.00035 0.00000 -0.00120 -0.00120 2.68765 A1 1.89023 0.00000 0.00000 -0.00003 -0.00003 1.89020 A2 1.89258 -0.00001 0.00000 -0.00020 -0.00020 1.89238 A3 1.90765 0.00000 0.00000 -0.00009 -0.00009 1.90756 A4 1.90512 0.00000 0.00000 -0.00006 -0.00006 1.90506 A5 1.92054 0.00000 0.00000 0.00001 0.00001 1.92056 A6 1.94666 0.00001 0.00000 0.00035 0.00035 1.94701 A7 1.94986 -0.00001 0.00000 -0.00051 -0.00051 1.94935 A8 2.03154 0.00003 0.00000 0.00063 0.00063 2.03217 A9 1.91879 0.00000 0.00000 0.00023 0.00023 1.91902 A10 1.85921 -0.00001 0.00000 -0.00038 -0.00038 1.85883 A11 1.90017 0.00000 0.00000 -0.00011 -0.00011 1.90005 A12 1.79492 -0.00001 0.00000 0.00016 0.00016 1.79508 A13 1.51688 -0.00001 0.00000 0.00018 0.00018 1.51706 A14 2.05489 0.00000 0.00000 -0.00147 -0.00147 2.05342 A15 2.02827 0.00002 0.00000 0.00044 0.00044 2.02872 A16 1.99711 0.00002 0.00000 0.00004 0.00004 1.99715 A17 1.93351 -0.00001 0.00000 -0.00014 -0.00015 1.93337 A18 1.90528 -0.00002 0.00000 0.00083 0.00083 1.90611 A19 2.32939 0.00000 0.00000 -0.00013 -0.00013 2.32926 A20 1.90125 0.00000 0.00000 0.00012 0.00012 1.90137 A21 1.86989 0.00000 0.00000 -0.00096 -0.00096 1.86893 A22 1.98197 0.00000 0.00000 0.00106 0.00106 1.98303 A23 1.86260 0.00000 0.00000 -0.00048 -0.00048 1.86211 A24 1.92118 0.00000 0.00000 0.00020 0.00020 1.92138 A25 1.92254 0.00000 0.00000 -0.00005 -0.00005 1.92248 A26 1.93181 0.00000 0.00000 0.00003 0.00003 1.93184 A27 1.92523 0.00000 0.00000 -0.00030 -0.00030 1.92493 A28 1.94089 0.00000 0.00000 0.00042 0.00042 1.94131 A29 1.88778 0.00000 0.00000 0.00000 0.00000 1.88778 A30 1.88605 0.00000 0.00000 -0.00020 -0.00020 1.88585 A31 1.89051 0.00000 0.00000 0.00004 0.00004 1.89055 A32 1.81762 0.00001 0.00000 0.00003 0.00003 1.81764 A33 1.62034 0.00003 0.00000 -0.00001 -0.00001 1.62034 A34 1.99482 0.00003 0.00000 0.00009 0.00009 1.99491 A35 1.83421 -0.00004 0.00000 0.00027 0.00027 1.83448 D1 -1.00733 -0.00002 0.00000 -0.00754 -0.00754 -1.01487 D2 1.13335 -0.00001 0.00000 -0.00799 -0.00799 1.12536 D3 -3.11897 0.00000 0.00000 -0.00721 -0.00721 -3.12618 D4 1.06629 -0.00002 0.00000 -0.00762 -0.00762 1.05867 D5 -3.07621 -0.00002 0.00000 -0.00808 -0.00808 -3.08429 D6 -1.04535 -0.00001 0.00000 -0.00729 -0.00729 -1.05264 D7 -3.09992 -0.00002 0.00000 -0.00745 -0.00745 -3.10737 D8 -0.95924 -0.00001 0.00000 -0.00791 -0.00791 -0.96715 D9 1.07162 0.00000 0.00000 -0.00713 -0.00713 1.06450 D10 2.66743 -0.00002 0.00000 -0.00025 -0.00025 2.66718 D11 -1.58991 0.00000 0.00000 -0.00040 -0.00040 -1.59031 D12 0.71817 0.00000 0.00000 -0.00024 -0.00024 0.71793 D13 -1.42844 -0.00002 0.00000 -0.00079 -0.00079 -1.42923 D14 0.59741 0.00000 0.00000 -0.00094 -0.00094 0.59647 D15 2.90550 0.00000 0.00000 -0.00078 -0.00078 2.90471 D16 0.56884 -0.00003 0.00000 -0.00100 -0.00100 0.56784 D17 2.59468 -0.00001 0.00000 -0.00114 -0.00114 2.59354 D18 -1.38042 -0.00001 0.00000 -0.00099 -0.00099 -1.38140 D19 -2.98494 -0.00002 0.00000 -0.00072 -0.00072 -2.98567 D20 1.15700 0.00000 0.00000 -0.00016 -0.00016 1.15684 D21 -0.81033 0.00002 0.00000 0.00024 0.00024 -0.81009 D22 -0.22601 0.00001 0.00000 0.00199 0.00199 -0.22402 D23 -2.30591 0.00001 0.00000 0.00354 0.00354 -2.30238 D24 1.81449 0.00002 0.00000 0.00252 0.00252 1.81701 D25 1.23601 -0.00002 0.00000 -0.01879 -0.01879 1.21722 D26 -0.77268 -0.00001 0.00000 -0.01778 -0.01778 -0.79046 D27 -2.89945 -0.00001 0.00000 -0.01771 -0.01771 -2.91716 D28 2.97961 -0.00002 0.00000 -0.01935 -0.01935 2.96025 D29 0.97092 -0.00002 0.00000 -0.01835 -0.01835 0.95257 D30 -1.15585 -0.00002 0.00000 -0.01828 -0.01828 -1.17412 D31 -1.12579 -0.00003 0.00000 -0.01886 -0.01886 -1.14465 D32 -3.13448 -0.00003 0.00000 -0.01785 -0.01785 3.13085 D33 1.02194 -0.00003 0.00000 -0.01778 -0.01778 1.00416 D34 0.91400 0.00002 0.00000 -0.00171 -0.00171 0.91229 D35 -0.77970 0.00003 0.00000 -0.00204 -0.00204 -0.78174 D36 -2.99417 0.00003 0.00000 -0.00259 -0.00259 -2.99677 D37 -0.23408 -0.00001 0.00000 -0.00194 -0.00194 -0.23602 D38 1.01628 -0.00001 0.00000 -0.00666 -0.00666 1.00961 D39 3.10489 -0.00001 0.00000 -0.00683 -0.00683 3.09805 D40 -1.08039 -0.00001 0.00000 -0.00671 -0.00671 -1.08710 D41 -3.13015 0.00000 0.00000 -0.00561 -0.00561 -3.13576 D42 -1.04154 -0.00001 0.00000 -0.00578 -0.00578 -1.04732 D43 1.05637 -0.00001 0.00000 -0.00566 -0.00566 1.05071 D44 -1.08092 -0.00001 0.00000 -0.00611 -0.00611 -1.08704 D45 1.00768 -0.00001 0.00000 -0.00629 -0.00629 1.00140 D46 3.10559 -0.00001 0.00000 -0.00616 -0.00616 3.09943 D47 0.60665 0.00000 0.00000 0.00063 0.00063 0.60728 D48 -0.21318 0.00009 0.00000 0.00615 0.00615 -0.20703 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.043748 0.001800 NO RMS Displacement 0.010784 0.001200 NO Predicted change in Energy=-2.846004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538822 1.618474 0.647260 2 1 0 -0.886882 2.458394 0.884337 3 1 0 -2.490983 2.013134 0.296536 4 1 0 -1.703723 1.043749 1.556469 5 6 0 -0.898122 0.778598 -0.431291 6 1 0 -0.700037 1.362474 -1.333649 7 6 0 0.434661 0.075970 -0.059438 8 1 0 0.122593 -0.834824 -0.956943 9 6 0 1.715373 0.813901 -0.341029 10 1 0 1.794141 1.663621 0.344967 11 1 0 1.631430 1.229357 -1.345990 12 6 0 2.960098 -0.060718 -0.236470 13 1 0 2.894512 -0.907147 -0.920210 14 1 0 3.848446 0.514550 -0.492701 15 1 0 3.084106 -0.450514 0.771620 16 8 0 -1.747733 -0.311668 -0.766297 17 8 0 -0.963138 -1.111741 -1.603112 18 1 0 -1.233298 -1.207959 0.784217 19 8 0 0.498577 -0.473775 1.184316 20 8 0 -0.577270 -1.351572 1.492212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089355 0.000000 3 H 1.088750 1.765476 0.000000 4 H 1.088192 1.766412 1.773955 0.000000 5 C 1.509689 2.133710 2.142666 2.161131 0.000000 6 H 2.166356 2.481011 2.507659 3.075997 1.092886 7 C 2.602571 2.883250 3.526857 2.849638 1.551861 8 H 3.369338 3.905719 4.063602 3.630663 1.980227 9 C 3.494829 3.313248 4.420190 3.917084 2.615291 10 H 3.346947 2.847888 4.299627 3.753269 2.938387 11 H 3.764964 3.581450 4.506272 4.425151 2.727360 12 C 4.882719 4.733010 5.856556 5.117197 3.953260 13 H 5.337619 5.374216 6.245965 5.575276 4.179097 14 H 5.616120 5.300764 6.561784 5.941863 4.754303 15 H 5.066324 4.923738 6.113664 5.076625 4.337724 16 O 2.401507 3.337499 2.662093 2.689672 1.422234 17 O 3.584642 4.351905 3.963309 3.895838 2.225033 18 H 2.846196 3.684043 3.492141 2.426492 2.352916 19 O 2.969332 3.256854 3.988777 2.700279 2.475761 20 O 3.234145 3.870557 4.051319 2.647751 2.887981 6 7 8 9 10 6 H 0.000000 7 C 2.136878 0.000000 8 H 2.376288 1.316225 0.000000 9 C 2.668413 1.504679 2.373730 0.000000 10 H 3.021483 2.128935 3.275862 1.094906 0.000000 11 H 2.335296 2.101850 2.586270 1.090686 1.753395 12 C 4.077482 2.535322 3.028161 1.524871 2.161219 13 H 4.271170 2.785376 2.773106 2.165139 3.069257 14 H 4.702644 3.469005 3.989776 2.159309 2.498444 15 H 4.694552 2.826199 3.450534 2.170291 2.513088 16 O 2.054826 2.326533 1.951451 3.666178 4.204943 17 O 2.502713 2.397379 1.293456 3.532049 4.370381 18 H 3.372959 2.267667 2.238149 3.748167 4.195748 19 O 3.338957 1.361334 2.203795 2.337815 2.636561 20 O 3.920026 2.338695 2.599076 3.647774 4.003892 11 12 13 14 15 11 H 0.000000 12 C 2.158863 0.000000 13 H 2.518197 1.090066 0.000000 14 H 2.480768 1.088921 1.764646 0.000000 15 H 3.068633 1.087917 1.762597 1.764674 0.000000 16 O 3.758929 4.744193 4.682812 5.663454 5.072587 17 O 3.504088 4.285340 3.922969 5.198959 4.738856 18 H 4.322610 4.465707 4.475978 5.515585 4.383362 19 O 3.253685 2.871991 3.218284 3.874377 2.618362 20 O 4.426617 4.143383 4.250950 5.197043 3.838858 16 17 18 19 20 16 O 0.000000 17 O 1.398558 0.000000 18 H 1.863350 2.404492 0.000000 19 O 2.979443 3.211443 1.923148 0.000000 20 O 2.748135 3.128489 0.975835 1.422243 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 -1.531286 1.541057 0.829199 2 1 0 -0.876178 2.353817 1.140567 3 1 0 -2.487417 1.967834 0.530788 4 1 0 -1.685509 0.878875 1.678842 5 6 0 -0.903953 0.812763 -0.334932 6 1 0 -0.716462 1.483395 -1.177249 7 6 0 0.432891 0.077727 -0.050603 8 1 0 0.109668 -0.739808 -1.030201 9 6 0 1.710452 0.840912 -0.272965 10 1 0 1.797825 1.618473 0.492923 11 1 0 1.614629 1.353918 -1.230691 12 6 0 2.955960 -0.038825 -0.270593 13 1 0 2.881797 -0.813325 -1.034068 14 1 0 3.841419 0.559687 -0.479147 15 1 0 3.091893 -0.526577 0.692311 16 8 0 -1.758004 -0.239548 -0.766195 17 8 0 -0.983866 -0.952098 -1.687578 18 1 0 -1.225380 -1.284795 0.681507 19 8 0 0.511497 -0.592601 1.131645 20 8 0 -0.560960 -1.497415 1.363851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298772 1.1867981 1.1656125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9607829406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9486849860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-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-ts096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013970 -0.001453 0.000338 Ang= -1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812721056 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002692 -0.000000302 0.000000129 2 1 0.000000987 0.000000580 -0.000000101 3 1 0.000000957 0.000000962 -0.000000227 4 1 0.000000615 -0.000001272 0.000001124 5 6 -0.000002701 -0.000002130 -0.000002119 6 1 0.000001289 0.000001098 0.000000213 7 6 0.000000286 -0.000000211 0.000001343 8 1 -0.000000993 0.000001156 0.000000062 9 6 0.000000516 -0.000000690 0.000000102 10 1 0.000000669 -0.000000757 -0.000000010 11 1 0.000000078 -0.000001398 -0.000000101 12 6 -0.000000185 -0.000001319 0.000000617 13 1 -0.000000767 -0.000001206 -0.000000092 14 1 -0.000000042 -0.000001951 0.000000192 15 1 -0.000000471 -0.000001518 -0.000000183 16 8 -0.000004787 0.000005818 0.000003332 17 8 0.000005792 -0.000001966 -0.000002374 18 1 -0.000003575 0.000007300 0.000000986 19 8 0.000005348 0.000001981 -0.000004214 20 8 -0.000005708 -0.000004175 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007300 RMS 0.000002351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011453 RMS 0.000002371 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07798 0.00099 0.00173 0.00222 0.00427 Eigenvalues --- 0.00664 0.01366 0.02417 0.02953 0.03342 Eigenvalues --- 0.03400 0.03751 0.04301 0.04449 0.04501 Eigenvalues --- 0.04546 0.05188 0.06036 0.06495 0.07140 Eigenvalues --- 0.07397 0.09761 0.10715 0.10771 0.12129 Eigenvalues --- 0.12304 0.13435 0.14021 0.15228 0.15470 Eigenvalues --- 0.15997 0.17389 0.18909 0.19890 0.21043 Eigenvalues --- 0.23093 0.25009 0.27413 0.27545 0.29646 Eigenvalues --- 0.30079 0.31686 0.32029 0.32898 0.32937 Eigenvalues --- 0.32999 0.33157 0.33305 0.33435 0.33883 Eigenvalues --- 0.34076 0.35098 0.41027 0.55545 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73842 -0.59725 -0.11727 0.11474 0.10346 A19 R6 A33 D26 D12 1 -0.08115 0.06783 -0.06736 -0.05879 -0.05594 RFO step: Lambda0=5.844760093D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023295 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 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R2 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R3 2.05639 0.00000 0.00000 0.00001 0.00001 2.05639 R4 2.85290 0.00000 0.00000 0.00000 0.00000 2.85290 R5 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R6 2.93259 0.00000 0.00000 0.00000 0.00000 2.93259 R7 2.68763 0.00000 0.00000 -0.00001 -0.00001 2.68762 R8 2.48730 0.00000 0.00000 -0.00003 -0.00003 2.48727 R9 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R10 2.57255 0.00000 0.00000 -0.00001 -0.00001 2.57254 R11 2.44428 0.00000 0.00000 0.00000 0.00000 2.44428 R12 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R13 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R14 2.88159 0.00000 0.00000 -0.00001 -0.00001 2.88158 R15 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R16 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R17 2.05587 0.00000 0.00000 0.00000 0.00000 2.05586 R18 2.64289 0.00001 0.00000 0.00002 0.00002 2.64291 R19 1.84406 0.00000 0.00000 0.00001 0.00001 1.84408 R20 2.68765 0.00000 0.00000 0.00002 0.00002 2.68767 A1 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A2 1.89238 0.00000 0.00000 0.00000 0.00000 1.89238 A3 1.90756 0.00000 0.00000 0.00001 0.00001 1.90757 A4 1.90506 0.00000 0.00000 0.00000 0.00000 1.90505 A5 1.92056 0.00000 0.00000 0.00000 0.00000 1.92055 A6 1.94701 0.00000 0.00000 0.00000 0.00000 1.94702 A7 1.94935 0.00000 0.00000 0.00001 0.00001 1.94936 A8 2.03217 0.00000 0.00000 -0.00002 -0.00002 2.03214 A9 1.91902 0.00000 0.00000 -0.00001 -0.00001 1.91901 A10 1.85883 0.00000 0.00000 0.00001 0.00001 1.85885 A11 1.90005 0.00000 0.00000 0.00001 0.00001 1.90007 A12 1.79508 0.00000 0.00000 0.00000 0.00000 1.79508 A13 1.51706 0.00000 0.00000 0.00001 0.00001 1.51707 A14 2.05342 0.00000 0.00000 -0.00004 -0.00004 2.05338 A15 2.02872 0.00000 0.00000 -0.00002 -0.00002 2.02870 A16 1.99715 0.00000 0.00000 0.00003 0.00003 1.99718 A17 1.93337 0.00000 0.00000 -0.00001 -0.00001 1.93335 A18 1.90611 0.00000 0.00000 0.00003 0.00003 1.90614 A19 2.32926 0.00000 0.00000 0.00000 0.00000 2.32926 A20 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A21 1.86893 0.00000 0.00000 -0.00003 -0.00003 1.86890 A22 1.98303 0.00000 0.00000 0.00003 0.00003 1.98306 A23 1.86211 0.00000 0.00000 -0.00001 -0.00001 1.86211 A24 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A25 1.92248 0.00000 0.00000 0.00000 0.00000 1.92249 A26 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A27 1.92493 0.00000 0.00000 -0.00001 -0.00001 1.92493 A28 1.94131 0.00000 0.00000 0.00001 0.00001 1.94131 A29 1.88778 0.00000 0.00000 0.00000 0.00000 1.88778 A30 1.88585 0.00000 0.00000 0.00000 0.00000 1.88585 A31 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A32 1.81764 0.00000 0.00000 -0.00001 -0.00001 1.81764 A33 1.62034 0.00000 0.00000 0.00000 0.00000 1.62034 A34 1.99491 -0.00001 0.00000 -0.00002 -0.00002 1.99489 A35 1.83448 0.00000 0.00000 -0.00002 -0.00002 1.83446 D1 -1.01487 0.00000 0.00000 0.00011 0.00011 -1.01476 D2 1.12536 0.00000 0.00000 0.00011 0.00011 1.12547 D3 -3.12618 0.00000 0.00000 0.00009 0.00009 -3.12609 D4 1.05867 0.00000 0.00000 0.00011 0.00011 1.05878 D5 -3.08429 0.00000 0.00000 0.00011 0.00011 -3.08417 D6 -1.05264 0.00000 0.00000 0.00010 0.00010 -1.05255 D7 -3.10737 0.00000 0.00000 0.00011 0.00011 -3.10727 D8 -0.96715 0.00000 0.00000 0.00011 0.00011 -0.96704 D9 1.06450 0.00000 0.00000 0.00009 0.00009 1.06459 D10 2.66718 0.00000 0.00000 -0.00002 -0.00002 2.66716 D11 -1.59031 0.00000 0.00000 0.00001 0.00001 -1.59030 D12 0.71793 0.00000 0.00000 -0.00001 -0.00001 0.71793 D13 -1.42923 0.00000 0.00000 -0.00002 -0.00002 -1.42925 D14 0.59647 0.00000 0.00000 0.00001 0.00001 0.59648 D15 2.90471 0.00000 0.00000 0.00000 0.00000 2.90471 D16 0.56784 0.00000 0.00000 0.00000 0.00000 0.56784 D17 2.59354 0.00000 0.00000 0.00003 0.00003 2.59357 D18 -1.38140 0.00000 0.00000 0.00002 0.00002 -1.38138 D19 -2.98567 0.00000 0.00000 0.00005 0.00005 -2.98561 D20 1.15684 0.00000 0.00000 0.00004 0.00004 1.15688 D21 -0.81009 0.00000 0.00000 0.00002 0.00002 -0.81007 D22 -0.22402 0.00000 0.00000 -0.00002 -0.00002 -0.22404 D23 -2.30238 0.00000 0.00000 0.00002 0.00002 -2.30236 D24 1.81701 0.00000 0.00000 -0.00004 -0.00004 1.81698 D25 1.21722 0.00000 0.00000 -0.00040 -0.00040 1.21681 D26 -0.79046 0.00000 0.00000 -0.00038 -0.00038 -0.79085 D27 -2.91716 0.00000 0.00000 -0.00038 -0.00038 -2.91754 D28 2.96025 0.00000 0.00000 -0.00040 -0.00040 2.95985 D29 0.95257 0.00000 0.00000 -0.00038 -0.00038 0.95219 D30 -1.17412 0.00000 0.00000 -0.00038 -0.00038 -1.17450 D31 -1.14465 0.00000 0.00000 -0.00037 -0.00037 -1.14502 D32 3.13085 0.00000 0.00000 -0.00035 -0.00035 3.13050 D33 1.00416 0.00000 0.00000 -0.00035 -0.00035 1.00381 D34 0.91229 -0.00001 0.00000 0.00000 0.00000 0.91229 D35 -0.78174 -0.00001 0.00000 0.00001 0.00001 -0.78173 D36 -2.99677 -0.00001 0.00000 -0.00004 -0.00004 -2.99680 D37 -0.23602 0.00000 0.00000 0.00003 0.00003 -0.23599 D38 1.00961 0.00000 0.00000 -0.00009 -0.00009 1.00952 D39 3.09805 0.00000 0.00000 -0.00010 -0.00010 3.09796 D40 -1.08710 0.00000 0.00000 -0.00010 -0.00010 -1.08720 D41 -3.13576 0.00000 0.00000 -0.00007 -0.00007 -3.13584 D42 -1.04732 0.00000 0.00000 -0.00008 -0.00008 -1.04740 D43 1.05071 0.00000 0.00000 -0.00008 -0.00008 1.05063 D44 -1.08704 0.00000 0.00000 -0.00008 -0.00008 -1.08712 D45 1.00140 0.00000 0.00000 -0.00008 -0.00008 1.00132 D46 3.09943 0.00000 0.00000 -0.00008 -0.00008 3.09935 D47 0.60728 0.00000 0.00000 -0.00002 -0.00002 0.60726 D48 -0.20703 -0.00001 0.00000 -0.00047 -0.00047 -0.20750 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-3.851760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5097 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5519 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5047 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3613 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2935 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9758 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4222 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3006 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4253 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2952 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1518 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0398 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5556 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6894 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.4346 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.9518 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5034 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.865 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8502 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.9211 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6523 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.2369 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4283 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.7737 -DE/DX = 0.0 ! ! A18 A(9,7,19) 109.212 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.4567 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9403 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0818 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.6192 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6912 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0868 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1503 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.6862 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2905 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.2286 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1619 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0511 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3207 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1434 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.8385 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.2998 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.108 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.1477 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 64.4781 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.1171 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.6574 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -176.7167 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.312 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.0394 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -55.4136 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.9911 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.8179 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -91.1181 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 41.1346 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -81.8889 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.175 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 166.4277 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.5348 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 148.5988 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -79.1485 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.066 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.282 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.4149 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.8356 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -131.9164 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 104.1072 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 69.7414 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -45.2903 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -167.1409 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 169.6099 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 54.5783 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -67.2723 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -65.5836 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 179.3847 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 57.5341 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 52.2703 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -44.7902 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -171.702 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.5228 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.8467 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.5053 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.2862 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.666 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.0073 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.2012 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.2827 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.3759 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.5844 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.7946 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -11.8617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538822 1.618474 0.647260 2 1 0 -0.886882 2.458394 0.884337 3 1 0 -2.490983 2.013134 0.296536 4 1 0 -1.703723 1.043749 1.556469 5 6 0 -0.898122 0.778598 -0.431291 6 1 0 -0.700037 1.362474 -1.333649 7 6 0 0.434661 0.075970 -0.059438 8 1 0 0.122593 -0.834824 -0.956943 9 6 0 1.715373 0.813901 -0.341029 10 1 0 1.794141 1.663621 0.344967 11 1 0 1.631430 1.229357 -1.345990 12 6 0 2.960098 -0.060718 -0.236470 13 1 0 2.894512 -0.907147 -0.920210 14 1 0 3.848446 0.514550 -0.492701 15 1 0 3.084106 -0.450514 0.771620 16 8 0 -1.747733 -0.311668 -0.766297 17 8 0 -0.963138 -1.111741 -1.603112 18 1 0 -1.233298 -1.207959 0.784217 19 8 0 0.498577 -0.473775 1.184316 20 8 0 -0.577270 -1.351572 1.492212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089355 0.000000 3 H 1.088750 1.765476 0.000000 4 H 1.088192 1.766412 1.773955 0.000000 5 C 1.509689 2.133710 2.142666 2.161131 0.000000 6 H 2.166356 2.481011 2.507659 3.075997 1.092886 7 C 2.602571 2.883250 3.526857 2.849638 1.551861 8 H 3.369338 3.905719 4.063602 3.630663 1.980227 9 C 3.494829 3.313248 4.420190 3.917084 2.615291 10 H 3.346947 2.847888 4.299627 3.753269 2.938387 11 H 3.764964 3.581450 4.506272 4.425151 2.727360 12 C 4.882719 4.733010 5.856556 5.117197 3.953260 13 H 5.337619 5.374216 6.245965 5.575276 4.179097 14 H 5.616120 5.300764 6.561784 5.941863 4.754303 15 H 5.066324 4.923738 6.113664 5.076625 4.337724 16 O 2.401507 3.337499 2.662093 2.689672 1.422234 17 O 3.584642 4.351905 3.963309 3.895838 2.225033 18 H 2.846196 3.684043 3.492141 2.426492 2.352916 19 O 2.969332 3.256854 3.988777 2.700279 2.475761 20 O 3.234145 3.870557 4.051319 2.647751 2.887981 6 7 8 9 10 6 H 0.000000 7 C 2.136878 0.000000 8 H 2.376288 1.316225 0.000000 9 C 2.668413 1.504679 2.373730 0.000000 10 H 3.021483 2.128935 3.275862 1.094906 0.000000 11 H 2.335296 2.101850 2.586270 1.090686 1.753395 12 C 4.077482 2.535322 3.028161 1.524871 2.161219 13 H 4.271170 2.785376 2.773106 2.165139 3.069257 14 H 4.702644 3.469005 3.989776 2.159309 2.498444 15 H 4.694552 2.826199 3.450534 2.170291 2.513088 16 O 2.054826 2.326533 1.951451 3.666178 4.204943 17 O 2.502713 2.397379 1.293456 3.532049 4.370381 18 H 3.372959 2.267667 2.238149 3.748167 4.195748 19 O 3.338957 1.361334 2.203795 2.337815 2.636561 20 O 3.920026 2.338695 2.599076 3.647774 4.003892 11 12 13 14 15 11 H 0.000000 12 C 2.158863 0.000000 13 H 2.518197 1.090066 0.000000 14 H 2.480768 1.088921 1.764646 0.000000 15 H 3.068633 1.087917 1.762597 1.764674 0.000000 16 O 3.758929 4.744193 4.682812 5.663454 5.072587 17 O 3.504088 4.285340 3.922969 5.198959 4.738856 18 H 4.322610 4.465707 4.475978 5.515585 4.383362 19 O 3.253685 2.871991 3.218284 3.874377 2.618362 20 O 4.426617 4.143383 4.250950 5.197043 3.838858 16 17 18 19 20 16 O 0.000000 17 O 1.398558 0.000000 18 H 1.863350 2.404492 0.000000 19 O 2.979443 3.211443 1.923148 0.000000 20 O 2.748135 3.128489 0.975835 1.422243 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 -1.531286 1.541057 0.829199 2 1 0 -0.876178 2.353817 1.140567 3 1 0 -2.487417 1.967834 0.530788 4 1 0 -1.685509 0.878875 1.678842 5 6 0 -0.903953 0.812763 -0.334932 6 1 0 -0.716462 1.483395 -1.177249 7 6 0 0.432891 0.077727 -0.050603 8 1 0 0.109668 -0.739808 -1.030201 9 6 0 1.710452 0.840912 -0.272965 10 1 0 1.797825 1.618473 0.492923 11 1 0 1.614629 1.353918 -1.230691 12 6 0 2.955960 -0.038825 -0.270593 13 1 0 2.881797 -0.813325 -1.034068 14 1 0 3.841419 0.559687 -0.479147 15 1 0 3.091893 -0.526577 0.692311 16 8 0 -1.758004 -0.239548 -0.766195 17 8 0 -0.983866 -0.952098 -1.687578 18 1 0 -1.225380 -1.284795 0.681507 19 8 0 0.511497 -0.592601 1.131645 20 8 0 -0.560960 -1.497415 1.363851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298772 1.1867981 1.1656125 ********************************************************************** 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 -- -19.35998 -19.33797 -19.32453 -19.31121 -10.37941 Alpha occ. eigenvalues -- -10.37260 -10.31417 -10.30115 -10.28876 -1.27925 Alpha occ. eigenvalues -- -1.25430 -1.05720 -0.99647 -0.90939 -0.86895 Alpha occ. eigenvalues -- -0.80940 -0.73968 -0.72258 -0.64592 -0.62359 Alpha occ. eigenvalues -- -0.61775 -0.57582 -0.56336 -0.54774 -0.53506 Alpha occ. eigenvalues -- -0.51572 -0.50889 -0.50111 -0.49316 -0.47696 Alpha occ. eigenvalues -- -0.45465 -0.44851 -0.44574 -0.42617 -0.39270 Alpha occ. eigenvalues -- -0.35635 -0.31290 Alpha virt. eigenvalues -- 0.02496 0.03237 0.03860 0.04270 0.05341 Alpha virt. eigenvalues -- 0.05543 0.05690 0.06352 0.06865 0.07493 Alpha virt. eigenvalues -- 0.08049 0.08845 0.09933 0.10114 0.10918 Alpha virt. eigenvalues -- 0.11406 0.11680 0.12042 0.12506 0.12828 Alpha virt. eigenvalues -- 0.13325 0.13474 0.13771 0.14501 0.14983 Alpha virt. eigenvalues -- 0.15383 0.16208 0.16603 0.16998 0.17201 Alpha virt. eigenvalues -- 0.18565 0.19482 0.19690 0.20050 0.20624 Alpha virt. eigenvalues -- 0.21062 0.21443 0.22559 0.23101 0.23118 Alpha virt. eigenvalues -- 0.23344 0.23678 0.24314 0.24912 0.25155 Alpha virt. eigenvalues -- 0.25922 0.26280 0.26647 0.27243 0.27818 Alpha virt. eigenvalues -- 0.27859 0.28376 0.28844 0.29639 0.30136 Alpha virt. eigenvalues -- 0.30593 0.30888 0.32398 0.33036 0.33233 Alpha virt. eigenvalues -- 0.33674 0.34276 0.34424 0.35145 0.35440 Alpha virt. eigenvalues -- 0.35973 0.36836 0.37370 0.37467 0.38420 Alpha virt. eigenvalues -- 0.38547 0.38761 0.39045 0.39324 0.39887 Alpha virt. eigenvalues -- 0.39962 0.40518 0.41649 0.41786 0.42315 Alpha virt. eigenvalues -- 0.42819 0.43150 0.43913 0.44316 0.44832 Alpha virt. eigenvalues -- 0.45193 0.45472 0.45726 0.46932 0.47346 Alpha virt. eigenvalues -- 0.47896 0.48285 0.48992 0.49224 0.50023 Alpha virt. eigenvalues -- 0.50545 0.50888 0.51450 0.52214 0.52747 Alpha virt. eigenvalues -- 0.53679 0.54136 0.54402 0.54814 0.55106 Alpha virt. eigenvalues -- 0.55868 0.56453 0.56945 0.57948 0.58448 Alpha virt. eigenvalues -- 0.58855 0.59089 0.59418 0.60399 0.61300 Alpha virt. eigenvalues -- 0.61851 0.62235 0.63123 0.64122 0.65074 Alpha virt. eigenvalues -- 0.65988 0.67023 0.67374 0.68636 0.69648 Alpha virt. eigenvalues -- 0.70712 0.71838 0.72019 0.72580 0.73659 Alpha virt. eigenvalues -- 0.74279 0.74552 0.75096 0.75803 0.76048 Alpha virt. eigenvalues -- 0.77002 0.78108 0.78633 0.79420 0.79786 Alpha virt. eigenvalues -- 0.80415 0.81106 0.82037 0.82561 0.82805 Alpha virt. eigenvalues -- 0.83018 0.84314 0.84901 0.85888 0.86217 Alpha virt. eigenvalues -- 0.87244 0.87772 0.88036 0.89020 0.89883 Alpha virt. eigenvalues -- 0.90076 0.90988 0.91237 0.91866 0.92974 Alpha virt. eigenvalues -- 0.93500 0.94219 0.94626 0.94976 0.95315 Alpha virt. eigenvalues -- 0.96052 0.96784 0.97469 0.97635 0.98066 Alpha virt. eigenvalues -- 0.99101 0.99477 1.01061 1.01411 1.01848 Alpha virt. eigenvalues -- 1.02632 1.03056 1.03498 1.04027 1.04283 Alpha virt. eigenvalues -- 1.05242 1.06185 1.07156 1.08095 1.08992 Alpha virt. eigenvalues -- 1.09600 1.09943 1.10419 1.11389 1.12413 Alpha virt. eigenvalues -- 1.12776 1.13347 1.14118 1.14779 1.15779 Alpha virt. eigenvalues -- 1.16103 1.17252 1.17953 1.18795 1.19500 Alpha virt. eigenvalues -- 1.20184 1.20399 1.20540 1.22125 1.23121 Alpha virt. eigenvalues -- 1.24109 1.25620 1.25770 1.25979 1.26613 Alpha virt. eigenvalues -- 1.27385 1.28108 1.28574 1.29775 1.30324 Alpha virt. eigenvalues -- 1.31450 1.32295 1.32624 1.34330 1.34815 Alpha virt. eigenvalues -- 1.35626 1.35713 1.37049 1.37510 1.38605 Alpha virt. eigenvalues -- 1.38885 1.40320 1.41335 1.41796 1.43054 Alpha virt. eigenvalues -- 1.43863 1.44085 1.45297 1.46337 1.47221 Alpha virt. eigenvalues -- 1.48029 1.48617 1.49557 1.50377 1.50703 Alpha virt. eigenvalues -- 1.51430 1.52529 1.53212 1.54450 1.55359 Alpha virt. eigenvalues -- 1.55602 1.56865 1.57352 1.57700 1.57886 Alpha virt. eigenvalues -- 1.58787 1.58918 1.59512 1.60632 1.60875 Alpha virt. eigenvalues -- 1.61722 1.62833 1.63618 1.64382 1.64987 Alpha virt. eigenvalues -- 1.65394 1.66666 1.66999 1.67272 1.67915 Alpha virt. eigenvalues -- 1.68954 1.69602 1.70038 1.71001 1.72156 Alpha virt. eigenvalues -- 1.73119 1.74433 1.74843 1.76089 1.76426 Alpha virt. eigenvalues -- 1.77140 1.78373 1.79805 1.80263 1.81032 Alpha virt. eigenvalues -- 1.81827 1.82691 1.83886 1.83998 1.85090 Alpha virt. eigenvalues -- 1.85480 1.87035 1.88631 1.89460 1.90716 Alpha virt. eigenvalues -- 1.91682 1.92369 1.92950 1.94249 1.96044 Alpha virt. eigenvalues -- 1.96258 1.96857 1.98993 2.00840 2.01172 Alpha virt. eigenvalues -- 2.02389 2.04085 2.05531 2.06277 2.08019 Alpha virt. eigenvalues -- 2.08798 2.09927 2.10058 2.10862 2.11428 Alpha virt. eigenvalues -- 2.12661 2.12998 2.14141 2.14908 2.16251 Alpha virt. eigenvalues -- 2.17256 2.17492 2.18325 2.18731 2.21355 Alpha virt. eigenvalues -- 2.22201 2.23875 2.25268 2.26492 2.27024 Alpha virt. eigenvalues -- 2.28789 2.30555 2.32506 2.33042 2.33558 Alpha virt. eigenvalues -- 2.33868 2.35616 2.36573 2.38239 2.39408 Alpha virt. eigenvalues -- 2.41351 2.42174 2.42420 2.45778 2.46477 Alpha virt. eigenvalues -- 2.48763 2.49883 2.50147 2.51902 2.53867 Alpha virt. eigenvalues -- 2.55999 2.58437 2.59048 2.61379 2.62208 Alpha virt. eigenvalues -- 2.63856 2.64663 2.65460 2.67384 2.69792 Alpha virt. eigenvalues -- 2.71925 2.72734 2.74162 2.75104 2.76271 Alpha virt. eigenvalues -- 2.78603 2.80998 2.81932 2.83931 2.85232 Alpha virt. eigenvalues -- 2.86978 2.89250 2.91276 2.92363 2.97428 Alpha virt. eigenvalues -- 2.98536 2.99671 3.00650 3.02944 3.04410 Alpha virt. eigenvalues -- 3.06967 3.07967 3.10307 3.10994 3.13188 Alpha virt. eigenvalues -- 3.16002 3.17644 3.19370 3.21394 3.22495 Alpha virt. eigenvalues -- 3.23487 3.24606 3.25000 3.26292 3.27914 Alpha virt. eigenvalues -- 3.29024 3.30299 3.32240 3.34596 3.35309 Alpha virt. eigenvalues -- 3.38542 3.39106 3.40320 3.40552 3.42080 Alpha virt. eigenvalues -- 3.44037 3.44633 3.45765 3.46343 3.48764 Alpha virt. eigenvalues -- 3.49970 3.51426 3.52588 3.52786 3.53242 Alpha virt. eigenvalues -- 3.55409 3.57493 3.58634 3.59644 3.60175 Alpha virt. eigenvalues -- 3.61505 3.64437 3.65491 3.66630 3.67400 Alpha virt. eigenvalues -- 3.67980 3.69519 3.70117 3.70731 3.72284 Alpha virt. eigenvalues -- 3.74363 3.75380 3.77607 3.78413 3.79101 Alpha virt. eigenvalues -- 3.80172 3.82609 3.83949 3.85091 3.86963 Alpha virt. eigenvalues -- 3.88357 3.89092 3.91223 3.93332 3.93941 Alpha virt. eigenvalues -- 3.95094 3.96697 3.98356 3.98854 4.01078 Alpha virt. eigenvalues -- 4.01766 4.03278 4.03628 4.05815 4.06795 Alpha virt. eigenvalues -- 4.07676 4.08774 4.09124 4.11561 4.14481 Alpha virt. eigenvalues -- 4.15144 4.15687 4.16722 4.20271 4.20765 Alpha virt. eigenvalues -- 4.23613 4.24216 4.25398 4.26604 4.27959 Alpha virt. eigenvalues -- 4.29251 4.30763 4.33566 4.35070 4.35370 Alpha virt. eigenvalues -- 4.36966 4.37627 4.39885 4.41723 4.42448 Alpha virt. eigenvalues -- 4.43780 4.44512 4.47253 4.49375 4.50710 Alpha virt. eigenvalues -- 4.51371 4.52397 4.53149 4.57017 4.57703 Alpha virt. eigenvalues -- 4.60068 4.60198 4.61503 4.63551 4.63724 Alpha virt. eigenvalues -- 4.64565 4.67963 4.68421 4.70437 4.72877 Alpha virt. eigenvalues -- 4.73243 4.75164 4.76362 4.77329 4.80380 Alpha virt. eigenvalues -- 4.81598 4.83691 4.84999 4.85608 4.88211 Alpha virt. eigenvalues -- 4.89590 4.91799 4.93264 4.94785 4.96056 Alpha virt. eigenvalues -- 4.96572 4.98950 5.00575 5.01844 5.03863 Alpha virt. eigenvalues -- 5.05698 5.06932 5.08017 5.09164 5.09826 Alpha virt. eigenvalues -- 5.11905 5.15975 5.17349 5.18186 5.18566 Alpha virt. eigenvalues -- 5.20192 5.20989 5.22431 5.23712 5.27627 Alpha virt. eigenvalues -- 5.28396 5.29988 5.31806 5.32846 5.34965 Alpha virt. eigenvalues -- 5.37062 5.40718 5.41506 5.45115 5.47060 Alpha virt. eigenvalues -- 5.48422 5.50269 5.51992 5.58470 5.59070 Alpha virt. eigenvalues -- 5.59489 5.62545 5.66411 5.71319 5.75791 Alpha virt. eigenvalues -- 5.76625 5.80044 5.87491 5.89901 5.91228 Alpha virt. eigenvalues -- 5.92583 5.94003 5.95869 5.97351 5.97829 Alpha virt. eigenvalues -- 6.01153 6.04016 6.05457 6.10534 6.14335 Alpha virt. eigenvalues -- 6.19440 6.22285 6.23695 6.27900 6.30762 Alpha virt. eigenvalues -- 6.39474 6.43628 6.46325 6.50232 6.51503 Alpha virt. eigenvalues -- 6.53357 6.56510 6.57733 6.58978 6.61497 Alpha virt. eigenvalues -- 6.62500 6.65133 6.66501 6.67533 6.71399 Alpha virt. eigenvalues -- 6.73528 6.74825 6.78063 6.80958 6.87656 Alpha virt. eigenvalues -- 6.90715 6.94197 6.95478 6.96600 6.97835 Alpha virt. eigenvalues -- 6.98694 7.02211 7.06438 7.08024 7.08399 Alpha virt. eigenvalues -- 7.10952 7.14021 7.15554 7.18363 7.27659 Alpha virt. eigenvalues -- 7.30004 7.34176 7.40279 7.43757 7.46509 Alpha virt. eigenvalues -- 7.50937 7.53463 7.61718 7.62448 7.67580 Alpha virt. eigenvalues -- 7.88930 8.00118 8.01084 8.21467 8.45120 Alpha virt. eigenvalues -- 8.51443 14.38537 15.36549 15.50423 15.71040 Alpha virt. eigenvalues -- 17.18662 17.50023 17.97943 18.38704 19.31371 Beta occ. eigenvalues -- -19.35581 -19.33662 -19.32375 -19.30046 -10.37402 Beta occ. eigenvalues -- -10.37213 -10.31441 -10.30107 -10.28857 -1.27169 Beta occ. eigenvalues -- -1.24376 -1.05102 -0.97820 -0.90323 -0.86385 Beta occ. eigenvalues -- -0.80228 -0.73641 -0.71871 -0.63185 -0.61189 Beta occ. eigenvalues -- -0.60612 -0.57057 -0.55782 -0.54118 -0.52176 Beta occ. eigenvalues -- -0.50944 -0.50467 -0.49803 -0.48863 -0.47207 Beta occ. eigenvalues -- -0.44753 -0.44634 -0.42708 -0.41665 -0.36302 Beta occ. eigenvalues -- -0.33988 Beta virt. eigenvalues -- -0.06426 0.02609 0.03287 0.03946 0.04361 Beta virt. eigenvalues -- 0.05419 0.05583 0.05771 0.06446 0.07027 Beta virt. eigenvalues -- 0.07583 0.08138 0.09108 0.10098 0.10227 Beta virt. eigenvalues -- 0.11032 0.11569 0.11785 0.12126 0.12588 Beta virt. eigenvalues -- 0.12989 0.13493 0.13632 0.13943 0.14586 Beta virt. eigenvalues -- 0.15129 0.15479 0.16336 0.16674 0.17103 Beta virt. eigenvalues -- 0.17336 0.18649 0.19609 0.19985 0.20219 Beta virt. eigenvalues -- 0.20901 0.21341 0.21633 0.22684 0.23200 Beta virt. eigenvalues -- 0.23334 0.23496 0.23857 0.24490 0.25024 Beta virt. eigenvalues -- 0.25452 0.26002 0.26368 0.26828 0.27425 Beta virt. eigenvalues -- 0.27937 0.28047 0.28641 0.29167 0.29933 Beta virt. eigenvalues -- 0.30254 0.30705 0.31062 0.32517 0.33170 Beta virt. eigenvalues -- 0.33360 0.33780 0.34477 0.34744 0.35324 Beta virt. eigenvalues -- 0.35565 0.36062 0.36919 0.37506 0.37622 Beta virt. eigenvalues -- 0.38560 0.38843 0.38975 0.39117 0.39450 Beta virt. eigenvalues -- 0.39983 0.40030 0.40602 0.41739 0.41979 Beta virt. eigenvalues -- 0.42381 0.42873 0.43257 0.44005 0.44379 Beta virt. eigenvalues -- 0.44909 0.45293 0.45618 0.45854 0.47055 Beta virt. eigenvalues -- 0.47494 0.48059 0.48391 0.49095 0.49448 Beta virt. eigenvalues -- 0.50145 0.50601 0.50950 0.51516 0.52501 Beta virt. eigenvalues -- 0.52892 0.53792 0.54197 0.54529 0.54925 Beta virt. eigenvalues -- 0.55248 0.56007 0.56578 0.57011 0.58020 Beta virt. eigenvalues -- 0.58528 0.58953 0.59217 0.59510 0.60482 Beta virt. eigenvalues -- 0.61424 0.61958 0.62280 0.63178 0.64221 Beta virt. eigenvalues -- 0.65149 0.66152 0.67168 0.67433 0.68720 Beta virt. eigenvalues -- 0.69745 0.70774 0.71911 0.72101 0.72672 Beta virt. eigenvalues -- 0.73780 0.74424 0.74665 0.75178 0.75891 Beta virt. eigenvalues -- 0.76176 0.77052 0.78151 0.78786 0.79575 Beta virt. eigenvalues -- 0.79874 0.80480 0.81200 0.82217 0.82599 Beta virt. eigenvalues -- 0.82913 0.83109 0.84411 0.84977 0.85985 Beta virt. eigenvalues -- 0.86300 0.87303 0.87875 0.88168 0.89097 Beta virt. eigenvalues -- 0.89963 0.90178 0.91084 0.91285 0.91910 Beta virt. eigenvalues -- 0.93052 0.93608 0.94400 0.94716 0.95064 Beta virt. eigenvalues -- 0.95396 0.96252 0.96894 0.97590 0.97709 Beta virt. eigenvalues -- 0.98129 0.99201 0.99540 1.01116 1.01489 Beta virt. eigenvalues -- 1.01892 1.02720 1.03505 1.03596 1.04134 Beta virt. eigenvalues -- 1.04316 1.05373 1.06258 1.07211 1.08161 Beta virt. eigenvalues -- 1.09104 1.09670 1.09976 1.10465 1.11480 Beta virt. eigenvalues -- 1.12493 1.12865 1.13410 1.14278 1.14933 Beta virt. eigenvalues -- 1.15848 1.16199 1.17314 1.18024 1.18851 Beta virt. eigenvalues -- 1.19576 1.20271 1.20479 1.20588 1.22257 Beta virt. eigenvalues -- 1.23181 1.24166 1.25725 1.25851 1.26042 Beta virt. eigenvalues -- 1.26747 1.27469 1.28192 1.28596 1.29869 Beta virt. eigenvalues -- 1.30399 1.31542 1.32364 1.32709 1.34380 Beta virt. eigenvalues -- 1.34911 1.35695 1.35837 1.37240 1.37551 Beta virt. eigenvalues -- 1.38713 1.38988 1.40460 1.41478 1.41903 Beta virt. eigenvalues -- 1.43178 1.43926 1.44194 1.45450 1.46475 Beta virt. eigenvalues -- 1.47356 1.48104 1.48743 1.49711 1.50500 Beta virt. eigenvalues -- 1.50863 1.51543 1.52712 1.53350 1.54506 Beta virt. eigenvalues -- 1.55449 1.55690 1.56938 1.57469 1.57795 Beta virt. eigenvalues -- 1.57978 1.58831 1.59022 1.59596 1.60786 Beta virt. eigenvalues -- 1.60998 1.61915 1.62955 1.63703 1.64453 Beta virt. eigenvalues -- 1.65127 1.65471 1.66752 1.67119 1.67412 Beta virt. eigenvalues -- 1.68016 1.69089 1.69730 1.70132 1.71129 Beta virt. eigenvalues -- 1.72280 1.73213 1.74546 1.75087 1.76291 Beta virt. eigenvalues -- 1.76648 1.77288 1.78525 1.79938 1.80472 Beta virt. eigenvalues -- 1.81195 1.81942 1.82811 1.84052 1.84297 Beta virt. eigenvalues -- 1.85333 1.85557 1.87183 1.88802 1.89576 Beta virt. eigenvalues -- 1.90832 1.91758 1.92494 1.93106 1.94499 Beta virt. eigenvalues -- 1.96308 1.96474 1.96973 1.99167 2.00927 Beta virt. eigenvalues -- 2.01368 2.02682 2.04247 2.05752 2.06467 Beta virt. eigenvalues -- 2.08276 2.09034 2.09970 2.10266 2.10958 Beta virt. eigenvalues -- 2.11538 2.12813 2.13138 2.14295 2.15059 Beta virt. eigenvalues -- 2.16378 2.17398 2.17733 2.18581 2.19092 Beta virt. eigenvalues -- 2.21470 2.22357 2.24096 2.25608 2.26718 Beta virt. eigenvalues -- 2.27314 2.29014 2.30750 2.32718 2.33194 Beta virt. eigenvalues -- 2.33813 2.34125 2.35842 2.36860 2.38415 Beta virt. eigenvalues -- 2.39694 2.41553 2.42499 2.42701 2.46030 Beta virt. eigenvalues -- 2.46693 2.49053 2.50133 2.50414 2.52154 Beta virt. eigenvalues -- 2.54158 2.56448 2.58725 2.59310 2.61694 Beta virt. eigenvalues -- 2.62399 2.64168 2.64953 2.65788 2.67653 Beta virt. eigenvalues -- 2.70063 2.72216 2.73069 2.74387 2.75428 Beta virt. eigenvalues -- 2.76482 2.78792 2.81272 2.82262 2.84218 Beta virt. eigenvalues -- 2.85445 2.87220 2.89622 2.91773 2.92513 Beta virt. eigenvalues -- 2.97686 2.98723 2.99953 3.01226 3.03202 Beta virt. eigenvalues -- 3.04806 3.07202 3.08248 3.10508 3.11345 Beta virt. eigenvalues -- 3.13712 3.16299 3.17890 3.19574 3.21581 Beta virt. eigenvalues -- 3.22707 3.23759 3.24798 3.25396 3.26564 Beta virt. eigenvalues -- 3.28073 3.29220 3.30441 3.32573 3.34994 Beta virt. eigenvalues -- 3.35644 3.38731 3.39360 3.40550 3.40848 Beta virt. eigenvalues -- 3.42345 3.44315 3.44902 3.45912 3.46533 Beta virt. eigenvalues -- 3.48961 3.50303 3.51576 3.52787 3.53009 Beta virt. eigenvalues -- 3.53452 3.55672 3.57745 3.58836 3.59816 Beta virt. eigenvalues -- 3.60347 3.61751 3.64791 3.65698 3.66759 Beta virt. eigenvalues -- 3.67621 3.68229 3.69700 3.70206 3.70904 Beta virt. eigenvalues -- 3.72488 3.74519 3.75504 3.77911 3.78630 Beta virt. eigenvalues -- 3.79305 3.80521 3.82790 3.84226 3.85519 Beta virt. eigenvalues -- 3.87165 3.88852 3.89548 3.91703 3.93502 Beta virt. eigenvalues -- 3.94105 3.95307 3.97000 3.98522 3.99018 Beta virt. eigenvalues -- 4.01494 4.02192 4.03558 4.03788 4.06135 Beta virt. eigenvalues -- 4.07093 4.07790 4.09029 4.09408 4.11842 Beta virt. eigenvalues -- 4.14654 4.15413 4.15827 4.17091 4.20535 Beta virt. eigenvalues -- 4.21044 4.23856 4.24535 4.25656 4.26826 Beta virt. eigenvalues -- 4.28255 4.29513 4.31102 4.33999 4.35288 Beta virt. eigenvalues -- 4.35588 4.37382 4.37995 4.40313 4.42033 Beta virt. eigenvalues -- 4.42693 4.43989 4.44751 4.47644 4.49482 Beta virt. eigenvalues -- 4.51153 4.51563 4.52586 4.53596 4.57208 Beta virt. eigenvalues -- 4.57988 4.60142 4.60523 4.61727 4.63731 Beta virt. eigenvalues -- 4.63883 4.64710 4.68155 4.68653 4.70708 Beta virt. eigenvalues -- 4.73013 4.73515 4.75404 4.76563 4.77629 Beta virt. eigenvalues -- 4.80752 4.81768 4.83896 4.85203 4.85820 Beta virt. eigenvalues -- 4.88350 4.89705 4.91949 4.93408 4.94939 Beta virt. eigenvalues -- 4.96215 4.96714 4.99226 5.00719 5.01989 Beta virt. eigenvalues -- 5.03974 5.05899 5.07005 5.08176 5.09401 Beta virt. eigenvalues -- 5.09950 5.12013 5.16229 5.17530 5.18352 Beta virt. eigenvalues -- 5.18647 5.20332 5.21121 5.22692 5.23933 Beta virt. eigenvalues -- 5.27822 5.28575 5.30216 5.31926 5.32985 Beta virt. eigenvalues -- 5.35189 5.37268 5.40951 5.41641 5.45270 Beta virt. eigenvalues -- 5.47228 5.48527 5.50484 5.52160 5.58774 Beta virt. eigenvalues -- 5.59177 5.59681 5.62773 5.66716 5.71729 Beta virt. eigenvalues -- 5.75956 5.76970 5.80374 5.87665 5.90154 Beta virt. eigenvalues -- 5.91781 5.92670 5.94425 5.96029 5.97432 Beta virt. eigenvalues -- 5.98006 6.01305 6.04185 6.05830 6.10850 Beta virt. eigenvalues -- 6.14553 6.20271 6.22784 6.24393 6.28207 Beta virt. eigenvalues -- 6.31336 6.40138 6.44204 6.46718 6.50423 Beta virt. eigenvalues -- 6.51786 6.53534 6.56614 6.58183 6.59500 Beta virt. eigenvalues -- 6.62209 6.63640 6.65611 6.67273 6.68409 Beta virt. eigenvalues -- 6.72040 6.74171 6.75733 6.78828 6.81970 Beta virt. eigenvalues -- 6.88582 6.91449 6.95073 6.96496 6.97452 Beta virt. eigenvalues -- 6.98426 6.99253 7.03357 7.07565 7.08614 Beta virt. eigenvalues -- 7.09375 7.12567 7.14748 7.17162 7.18990 Beta virt. eigenvalues -- 7.28964 7.30893 7.35236 7.40825 7.44475 Beta virt. eigenvalues -- 7.47340 7.51818 7.54963 7.62157 7.62966 Beta virt. eigenvalues -- 7.69134 7.89856 8.01296 8.01915 8.21746 Beta virt. eigenvalues -- 8.45661 8.51706 14.39879 15.36996 15.50664 Beta virt. eigenvalues -- 15.71313 17.18885 17.50145 17.98142 18.38838 Beta virt. eigenvalues -- 19.31661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.028401 0.400595 0.438624 0.369793 -0.203999 -0.093149 2 H 0.400595 0.353271 0.003504 -0.014031 0.027657 -0.022893 3 H 0.438624 0.003504 0.389013 -0.004034 -0.028697 -0.022353 4 H 0.369793 -0.014031 -0.004034 0.394857 -0.052807 0.016321 5 C -0.203999 0.027657 -0.028697 -0.052807 6.223214 0.416750 6 H -0.093149 -0.022893 -0.022353 0.016321 0.416750 0.717484 7 C 0.058255 -0.000908 0.011778 -0.025841 -0.275627 -0.177413 8 H 0.005900 0.004399 0.000265 -0.006530 -0.106029 -0.071220 9 C -0.094567 -0.001229 -0.001015 -0.006369 -0.182333 -0.039618 10 H -0.008896 0.002547 -0.000174 -0.002085 -0.044271 -0.014990 11 H -0.007418 0.000194 0.000008 0.000237 -0.030167 -0.023158 12 C 0.004751 -0.001541 -0.000335 0.001763 0.012216 0.014966 13 H 0.001094 0.000223 -0.000012 -0.000056 0.007897 0.001654 14 H 0.001987 -0.000072 0.000116 -0.000042 0.001554 0.000361 15 H -0.000517 -0.000329 0.000131 0.000059 0.004681 0.001022 16 O 0.073502 -0.003044 0.004306 0.009878 -0.133211 -0.152039 17 O -0.020795 -0.001536 0.001784 -0.001086 0.007733 0.016141 18 H -0.000786 -0.001950 -0.000069 -0.012451 -0.045218 0.000554 19 O 0.052982 -0.000273 -0.001254 0.021172 0.002387 0.009849 20 O -0.007094 0.001290 0.001828 -0.003905 -0.027329 -0.004120 7 8 9 10 11 12 1 C 0.058255 0.005900 -0.094567 -0.008896 -0.007418 0.004751 2 H -0.000908 0.004399 -0.001229 0.002547 0.000194 -0.001541 3 H 0.011778 0.000265 -0.001015 -0.000174 0.000008 -0.000335 4 H -0.025841 -0.006530 -0.006369 -0.002085 0.000237 0.001763 5 C -0.275627 -0.106029 -0.182333 -0.044271 -0.030167 0.012216 6 H -0.177413 -0.071220 -0.039618 -0.014990 -0.023158 0.014966 7 C 6.684596 0.134355 -0.670668 -0.021216 -0.141746 0.059908 8 H 0.134355 0.548103 -0.032008 0.022933 -0.011629 -0.005511 9 C -0.670668 -0.032008 6.679638 0.448404 0.581139 -0.143880 10 H -0.021216 0.022933 0.448404 0.532937 -0.049908 -0.054813 11 H -0.141746 -0.011629 0.581139 -0.049908 0.470803 -0.036466 12 C 0.059908 -0.005511 -0.143880 -0.054813 -0.036466 5.970718 13 H 0.034388 -0.009526 -0.017985 0.002872 -0.016738 0.375413 14 H -0.033696 -0.002813 -0.026674 -0.010352 0.002488 0.429370 15 H 0.006551 -0.007352 0.012798 -0.014786 0.002314 0.359003 16 O 0.087542 0.043449 -0.035651 0.000129 0.004682 0.000806 17 O -0.158157 -0.015295 0.017783 -0.002485 -0.001340 0.008780 18 H 0.000574 -0.008864 0.036921 0.002284 0.002680 -0.004096 19 O -0.339907 -0.003457 0.055537 -0.007407 -0.000394 0.007789 20 O -0.116826 0.065044 -0.010389 -0.009611 0.003799 -0.006064 13 14 15 16 17 18 1 C 0.001094 0.001987 -0.000517 0.073502 -0.020795 -0.000786 2 H 0.000223 -0.000072 -0.000329 -0.003044 -0.001536 -0.001950 3 H -0.000012 0.000116 0.000131 0.004306 0.001784 -0.000069 4 H -0.000056 -0.000042 0.000059 0.009878 -0.001086 -0.012451 5 C 0.007897 0.001554 0.004681 -0.133211 0.007733 -0.045218 6 H 0.001654 0.000361 0.001022 -0.152039 0.016141 0.000554 7 C 0.034388 -0.033696 0.006551 0.087542 -0.158157 0.000574 8 H -0.009526 -0.002813 -0.007352 0.043449 -0.015295 -0.008864 9 C -0.017985 -0.026674 0.012798 -0.035651 0.017783 0.036921 10 H 0.002872 -0.010352 -0.014786 0.000129 -0.002485 0.002284 11 H -0.016738 0.002488 0.002314 0.004682 -0.001340 0.002680 12 C 0.375413 0.429370 0.359003 0.000806 0.008780 -0.004096 13 H 0.360912 -0.004324 0.009236 -0.000608 -0.004041 -0.000990 14 H -0.004324 0.381729 -0.000341 -0.000152 0.000832 -0.000030 15 H 0.009236 -0.000341 0.345806 0.000063 -0.000303 -0.000709 16 O -0.000608 -0.000152 0.000063 8.803376 -0.222370 -0.007846 17 O -0.004041 0.000832 -0.000303 -0.222370 8.893818 0.011847 18 H -0.000990 -0.000030 -0.000709 -0.007846 0.011847 0.603689 19 O -0.004909 0.007020 -0.005568 0.025845 0.018750 0.024172 20 O -0.002611 -0.000668 0.002237 -0.033268 0.003020 0.073863 19 20 1 C 0.052982 -0.007094 2 H -0.000273 0.001290 3 H -0.001254 0.001828 4 H 0.021172 -0.003905 5 C 0.002387 -0.027329 6 H 0.009849 -0.004120 7 C -0.339907 -0.116826 8 H -0.003457 0.065044 9 C 0.055537 -0.010389 10 H -0.007407 -0.009611 11 H -0.000394 0.003799 12 C 0.007789 -0.006064 13 H -0.004909 -0.002611 14 H 0.007020 -0.000668 15 H -0.005568 0.002237 16 O 0.025845 -0.033268 17 O 0.018750 0.003020 18 H 0.024172 0.073863 19 O 8.953219 -0.295287 20 O -0.295287 8.846992 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013743 -0.005598 0.007017 -0.007429 0.002931 -0.004468 2 H -0.005598 0.006795 -0.002051 0.001970 0.004361 -0.004526 3 H 0.007017 -0.002051 0.003190 -0.000875 -0.003162 -0.000695 4 H -0.007429 0.001970 -0.000875 -0.003854 0.005398 -0.000545 5 C 0.002931 0.004361 -0.003162 0.005398 0.039116 -0.016227 6 H -0.004468 -0.004526 -0.000695 -0.000545 -0.016227 0.029577 7 C -0.002439 -0.003884 -0.000718 0.005424 -0.020147 -0.023180 8 H -0.000600 -0.000672 0.000397 -0.000772 0.005126 -0.007449 9 C 0.000700 0.000947 -0.000049 -0.000014 0.014550 0.005436 10 H 0.000216 -0.000080 -0.000026 0.000492 0.000654 -0.000650 11 H -0.000257 0.000756 -0.000079 -0.000005 0.000380 -0.001853 12 C -0.000374 -0.000256 0.000060 -0.000337 0.002078 0.000928 13 H -0.000141 0.000028 0.000017 -0.000045 0.000280 -0.000361 14 H 0.000034 -0.000110 0.000004 -0.000020 0.000290 0.000443 15 H -0.000112 0.000037 0.000000 -0.000020 -0.000078 -0.000147 16 O 0.001489 0.000130 0.000876 -0.000653 -0.003606 -0.002089 17 O 0.001291 -0.000864 -0.000573 0.000418 0.008568 0.018772 18 H 0.001187 -0.000756 0.000056 0.000021 -0.000864 0.001895 19 O -0.000898 0.002654 -0.000264 -0.001004 0.005313 0.002111 20 O 0.001417 -0.000821 0.000242 -0.001078 -0.001704 0.000599 7 8 9 10 11 12 1 C -0.002439 -0.000600 0.000700 0.000216 -0.000257 -0.000374 2 H -0.003884 -0.000672 0.000947 -0.000080 0.000756 -0.000256 3 H -0.000718 0.000397 -0.000049 -0.000026 -0.000079 0.000060 4 H 0.005424 -0.000772 -0.000014 0.000492 -0.000005 -0.000337 5 C -0.020147 0.005126 0.014550 0.000654 0.000380 0.002078 6 H -0.023180 -0.007449 0.005436 -0.000650 -0.001853 0.000928 7 C 0.726881 0.017923 -0.027150 0.003459 0.007168 -0.009613 8 H 0.017923 -0.047408 0.002057 -0.001838 0.000381 -0.000085 9 C -0.027150 0.002057 -0.042313 0.002768 -0.007891 0.005170 10 H 0.003459 -0.001838 0.002768 0.006043 0.004139 0.000486 11 H 0.007168 0.000381 -0.007891 0.004139 -0.002925 0.000075 12 C -0.009613 -0.000085 0.005170 0.000486 0.000075 0.008695 13 H 0.003667 0.000451 0.000964 0.000547 0.000145 -0.001732 14 H -0.007283 0.000677 0.000973 -0.001518 -0.000150 0.001349 15 H 0.000075 -0.000170 0.000825 0.000267 -0.000006 -0.000170 16 O 0.009933 0.001015 -0.001427 0.000166 -0.000060 -0.000511 17 O -0.116835 -0.061976 0.008489 -0.000708 -0.000100 0.002396 18 H -0.006440 0.000163 -0.000451 -0.000050 -0.000397 0.000485 19 O -0.109009 -0.001001 0.011357 0.000242 0.000360 0.002942 20 O 0.007265 0.000555 -0.000429 0.000142 -0.000237 -0.000293 13 14 15 16 17 18 1 C -0.000141 0.000034 -0.000112 0.001489 0.001291 0.001187 2 H 0.000028 -0.000110 0.000037 0.000130 -0.000864 -0.000756 3 H 0.000017 0.000004 0.000000 0.000876 -0.000573 0.000056 4 H -0.000045 -0.000020 -0.000020 -0.000653 0.000418 0.000021 5 C 0.000280 0.000290 -0.000078 -0.003606 0.008568 -0.000864 6 H -0.000361 0.000443 -0.000147 -0.002089 0.018772 0.001895 7 C 0.003667 -0.007283 0.000075 0.009933 -0.116835 -0.006440 8 H 0.000451 0.000677 -0.000170 0.001015 -0.061976 0.000163 9 C 0.000964 0.000973 0.000825 -0.001427 0.008489 -0.000451 10 H 0.000547 -0.001518 0.000267 0.000166 -0.000708 -0.000050 11 H 0.000145 -0.000150 -0.000006 -0.000060 -0.000100 -0.000397 12 C -0.001732 0.001349 -0.000170 -0.000511 0.002396 0.000485 13 H 0.000831 -0.000769 -0.000161 0.000111 -0.001505 -0.000045 14 H -0.000769 0.001517 -0.000404 -0.000142 0.000891 0.000069 15 H -0.000161 -0.000404 0.000067 0.000042 -0.000152 -0.000003 16 O 0.000111 -0.000142 0.000042 0.058935 -0.032345 -0.001709 17 O -0.001505 0.000891 -0.000152 -0.032345 0.562214 0.005822 18 H -0.000045 0.000069 -0.000003 -0.001709 0.005822 -0.001129 19 O -0.000848 0.001558 0.000065 -0.001074 0.015869 -0.002683 20 O 0.000074 0.000015 0.000128 -0.001694 -0.001862 0.004414 19 20 1 C -0.000898 0.001417 2 H 0.002654 -0.000821 3 H -0.000264 0.000242 4 H -0.001004 -0.001078 5 C 0.005313 -0.001704 6 H 0.002111 0.000599 7 C -0.109009 0.007265 8 H -0.001001 0.000555 9 C 0.011357 -0.000429 10 H 0.000242 0.000142 11 H 0.000360 -0.000237 12 C 0.002942 -0.000293 13 H -0.000848 0.000074 14 H 0.001558 0.000015 15 H 0.000065 0.000128 16 O -0.001074 -0.001694 17 O 0.015869 -0.001862 18 H -0.002683 0.004414 19 O 0.223928 -0.017171 20 O -0.017171 0.035285 Mulliken charges and spin densities: 1 2 1 C -0.998663 0.007709 2 H 0.254128 -0.001938 3 H 0.206584 0.003368 4 H 0.315155 -0.002929 5 C 0.425598 0.043261 6 H 0.425851 -0.002429 7 C 0.884058 0.455097 8 H 0.455785 -0.093225 9 C -0.569835 -0.025488 10 H 0.228887 0.014752 11 H 0.250620 -0.000557 12 C -0.992779 0.011295 13 H 0.268112 0.001508 14 H 0.253706 -0.002576 15 H 0.286003 0.000083 16 O -0.465389 0.027385 17 O -0.553078 0.407810 18 H 0.326424 -0.000416 19 O -0.520267 0.132447 20 O -0.480901 0.024847 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.222796 0.006209 5 C 0.851449 0.040831 7 C 0.884058 0.455097 9 C -0.090328 -0.011294 12 C -0.184957 0.010309 16 O -0.465389 0.027385 17 O -0.097293 0.314585 19 O -0.520267 0.132447 20 O -0.154477 0.024431 Electronic spatial extent (au): = 1260.3230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 3.4674 Z= 0.2125 Tot= 3.7502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0235 YY= -54.9053 ZZ= -60.5980 XY= -1.4915 XZ= -4.1711 YZ= 0.1933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1521 YY= 1.2703 ZZ= -4.4224 XY= -1.4915 XZ= -4.1711 YZ= 0.1933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1351 YYY= -2.1849 ZZZ= 2.7549 XYY= -4.4574 XXY= 0.8769 XXZ= 5.2336 XZZ= 1.9470 YZZ= 4.7968 YYZ= -0.8517 XYZ= 2.6569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6850 YYYY= -377.3648 ZZZZ= -365.0533 XXXY= 7.1624 XXXZ= -1.8047 YYYX= 4.2685 YYYZ= 0.2569 ZZZX= 2.2895 ZZZY= -5.1491 XXYY= -198.9902 XXZZ= -207.8683 YYZZ= -124.4834 XXYZ= -6.4188 YYXZ= 0.1944 ZZXY= -4.4269 N-N= 5.199486849860D+02 E-N=-2.206200275330D+03 KE= 4.949734400390D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00159 1.78492 0.63690 0.59538 2 H(1) 0.00022 0.96988 0.34608 0.32352 3 H(1) 0.00191 8.55532 3.05275 2.85375 4 H(1) -0.00022 -0.98650 -0.35201 -0.32906 5 C(13) -0.01352 -15.19569 -5.42220 -5.06874 6 H(1) 0.00124 5.53467 1.97491 1.84617 7 C(13) 0.03771 42.38785 15.12504 14.13906 8 H(1) -0.00964 -43.07526 -15.37032 -14.36836 9 C(13) -0.00766 -8.61212 -3.07302 -2.87269 10 H(1) 0.01072 47.92314 17.10017 15.98544 11 H(1) 0.00083 3.69826 1.31963 1.23361 12 C(13) 0.00758 8.52652 3.04248 2.84414 13 H(1) -0.00018 -0.80941 -0.28882 -0.26999 14 H(1) -0.00021 -0.92296 -0.32933 -0.30787 15 H(1) -0.00023 -1.03502 -0.36932 -0.34524 16 O(17) 0.04533 -27.48060 -9.80576 -9.16654 17 O(17) 0.04383 -26.57011 -9.48088 -8.86283 18 H(1) -0.00087 -3.87353 -1.38217 -1.29207 19 O(17) 0.02279 -13.81395 -4.92916 -4.60784 20 O(17) 0.00619 -3.75401 -1.33952 -1.25220 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002216 -0.002272 0.000056 2 Atom -0.002444 0.003590 -0.001146 3 Atom 0.000885 0.000205 -0.001090 4 Atom 0.000962 -0.002448 0.001486 5 Atom 0.075199 -0.044535 -0.030664 6 Atom -0.004206 0.006604 -0.002399 7 Atom -0.254422 0.198993 0.055428 8 Atom 0.018160 -0.040495 0.022334 9 Atom 0.003524 0.001720 -0.005244 10 Atom 0.001166 0.002238 -0.003404 11 Atom 0.000623 0.002009 -0.002632 12 Atom 0.015147 -0.006360 -0.008787 13 Atom 0.006519 -0.003320 -0.003199 14 Atom 0.004155 -0.001862 -0.002293 15 Atom 0.005998 -0.003672 -0.002327 16 Atom -0.027551 0.020084 0.007467 17 Atom 0.873620 -0.908506 0.034886 18 Atom 0.000391 -0.008222 0.007831 19 Atom -0.155524 0.047112 0.108413 20 Atom -0.101878 0.185457 -0.083579 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007919 -0.009295 0.007310 2 Atom -0.002626 -0.000851 0.004565 3 Atom -0.003507 -0.000764 0.001713 4 Atom -0.003273 -0.004024 0.002273 5 Atom -0.012561 0.041358 0.003323 6 Atom -0.002589 0.002595 -0.005955 7 Atom -0.059946 -0.054193 0.387651 8 Atom 0.055726 0.091919 0.071444 9 Atom 0.008632 0.002417 0.005326 10 Atom 0.006408 0.001566 0.002509 11 Atom 0.007166 -0.004549 -0.004594 12 Atom -0.005638 0.002986 -0.001670 13 Atom -0.002251 -0.002646 0.001450 14 Atom 0.001445 -0.000589 -0.000160 15 Atom -0.000971 0.002285 -0.000720 16 Atom -0.125665 0.165878 -0.183276 17 Atom -0.151004 1.315360 -0.105131 18 Atom 0.006424 0.003661 -0.003867 19 Atom -0.308119 -0.334380 0.473245 20 Atom -0.060686 0.020236 0.057109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.142 -0.407 -0.381 -0.0149 0.7525 -0.6584 1 C(13) Bbb -0.0081 -1.090 -0.389 -0.364 0.7630 0.4342 0.4789 Bcc 0.0166 2.232 0.797 0.745 0.6463 -0.4952 -0.5806 Baa -0.0043 -2.280 -0.814 -0.761 -0.4807 -0.5548 0.6791 2 H(1) Bbb -0.0028 -1.520 -0.542 -0.507 0.8339 -0.0496 0.5497 Bcc 0.0071 3.800 1.356 1.268 -0.2713 0.8305 0.4865 Baa -0.0033 -1.758 -0.627 -0.586 0.5512 0.7405 -0.3844 3 H(1) Bbb -0.0013 -0.694 -0.248 -0.231 0.4719 0.1032 0.8756 Bcc 0.0046 2.451 0.875 0.818 0.6881 -0.6640 -0.2925 Baa -0.0044 -2.369 -0.845 -0.790 0.5431 0.8383 0.0472 4 H(1) Bbb -0.0025 -1.309 -0.467 -0.437 0.5263 -0.3837 0.7588 Bcc 0.0069 3.678 1.313 1.227 0.6543 -0.3873 -0.6496 Baa -0.0524 -7.027 -2.507 -2.344 0.2779 0.7170 -0.6393 5 C(13) Bbb -0.0379 -5.091 -1.817 -1.698 -0.1786 0.6925 0.6990 Bcc 0.0903 12.118 4.324 4.042 0.9439 -0.0800 0.3205 Baa -0.0063 -3.388 -1.209 -1.130 -0.6388 0.2123 0.7395 6 H(1) Bbb -0.0040 -2.160 -0.771 -0.721 0.7334 0.4587 0.5018 Bcc 0.0104 5.548 1.980 1.851 -0.2327 0.8629 -0.4487 Baa -0.2688 -36.074 -12.872 -12.033 0.4749 -0.5246 0.7066 7 C(13) Bbb -0.2609 -35.015 -12.494 -11.680 0.8741 0.3746 -0.3093 Bcc 0.5298 71.089 25.366 23.713 -0.1024 0.7645 0.6365 Baa -0.0875 -46.700 -16.664 -15.577 0.1109 0.7882 -0.6054 8 H(1) Bbb -0.0665 -35.456 -12.651 -11.827 0.7763 -0.4491 -0.4424 Bcc 0.1540 82.156 29.315 27.404 0.6205 0.4209 0.6617 Baa -0.0087 -1.171 -0.418 -0.391 0.2858 -0.6120 0.7374 9 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 0.6677 -0.4248 -0.6113 Bcc 0.0129 1.732 0.618 0.578 0.6874 0.6670 0.2872 Baa -0.0050 -2.685 -0.958 -0.895 -0.5679 0.6671 -0.4821 10 H(1) Bbb -0.0038 -2.024 -0.722 -0.675 -0.5027 0.1826 0.8449 Bcc 0.0088 4.709 1.680 1.571 0.6517 0.7222 0.2316 Baa -0.0060 -3.218 -1.148 -1.073 0.7776 -0.4322 0.4566 11 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 -0.1253 0.6052 0.7862 Bcc 0.0115 6.122 2.185 2.042 0.6161 0.6686 -0.4164 Baa -0.0096 -1.293 -0.462 -0.431 -0.0068 0.4446 0.8957 12 C(13) Bbb -0.0073 -0.982 -0.350 -0.328 0.2731 0.8625 -0.4261 Bcc 0.0170 2.276 0.812 0.759 0.9620 -0.2417 0.1272 Baa -0.0047 -2.517 -0.898 -0.839 0.0291 -0.6970 0.7165 13 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 0.3392 0.6811 0.6489 Bcc 0.0078 4.149 1.481 1.384 0.9403 -0.2242 -0.2563 Baa -0.0024 -1.255 -0.448 -0.419 0.0510 0.1713 0.9839 14 H(1) Bbb -0.0022 -1.167 -0.416 -0.389 -0.2332 0.9600 -0.1550 Bcc 0.0045 2.422 0.864 0.808 0.9711 0.2215 -0.0889 Baa -0.0040 -2.126 -0.759 -0.709 -0.0028 0.9158 0.4017 15 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 -0.2738 -0.3870 0.8805 Bcc 0.0067 3.578 1.277 1.193 0.9618 -0.1075 0.2519 Baa -0.1892 13.690 4.885 4.567 -0.5033 0.3782 0.7770 16 O(17) Bbb -0.1305 9.441 3.369 3.149 0.6964 0.7098 0.1056 Bcc 0.3197 -23.132 -8.254 -7.716 0.5116 -0.5942 0.6206 Baa -0.9286 67.193 23.976 22.413 -0.5450 -0.4726 0.6925 17 O(17) Bbb -0.9185 66.464 23.716 22.170 -0.2321 0.8788 0.4171 Bcc 1.8471 -133.657 -47.692 -44.583 0.8057 -0.0666 0.5886 Baa -0.0129 -6.897 -2.461 -2.301 -0.4746 0.8464 0.2414 18 H(1) Bbb 0.0035 1.863 0.665 0.621 0.8210 0.5246 -0.2252 Bcc 0.0094 5.034 1.796 1.679 0.3172 -0.0913 0.9439 Baa -0.3971 28.734 10.253 9.585 0.1603 -0.6655 0.7290 19 O(17) Bbb -0.3772 27.296 9.740 9.105 0.8839 0.4255 0.1940 Bcc 0.7743 -56.030 -19.993 -18.690 -0.4393 0.6133 0.6564 Baa -0.1361 9.845 3.513 3.284 0.7812 0.2491 -0.5724 20 O(17) Bbb -0.0711 5.143 1.835 1.716 0.5982 -0.0367 0.8005 Bcc 0.2071 -14.988 -5.348 -4.999 -0.1784 0.9678 0.1777 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\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,-1.5388215135,1.6184742591,0.6472602909\H,-0.886882251,2 .458393911,0.8843370559\H,-2.4909831677,2.0131344414,0.296536202\H,-1. 7037231344,1.0437492895,1.5564691684\C,-0.8981220289,0.7785978977,-0.4 312907764\H,-0.700036654,1.3624737116,-1.333649179\C,0.434660855,0.075 9695168,-0.0594377742\H,0.1225930163,-0.8348243001,-0.9569430915\C,1.7 153725478,0.8139010046,-0.3410290376\H,1.7941406824,1.6636208008,0.344 9668377\H,1.6314297641,1.2293570925,-1.3459897605\C,2.9600979818,-0.06 07177156,-0.2364695227\H,2.8945124804,-0.9071467161,-0.9202102536\H,3. 8484457582,0.5145502676,-0.4927012073\H,3.0841057785,-0.4505142149,0.7 716201573\O,-1.7477333375,-0.3116680988,-0.7662966754\O,-0.9631381941, -1.1117408364,-1.6031118245\H,-1.2332981792,-1.2079594081,0.7842168724 \O,0.4985770316,-0.473775207,1.1843164418\O,-0.577270436,-1.3515716958 ,1.4922120762\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8127211\S2=0 .759154\S2-1=0.\S2A=0.750045\RMSD=5.467e-09\RMSF=2.351e-06\Dipole=0.55 57738,1.3659933,-0.0454164\Quadrupole=2.4153649,0.9299562,-3.3453211,- 1.4068984,-2.9073775,-0.2950268\PG=C01 [X(C5H11O4)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 4 days 8 hours 3 minutes 21.1 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:41:35 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-ts096.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.5388215135,1.6184742591,0.6472602909 H,0,-0.886882251,2.458393911,0.8843370559 H,0,-2.4909831677,2.0131344414,0.296536202 H,0,-1.7037231344,1.0437492895,1.5564691684 C,0,-0.8981220289,0.7785978977,-0.4312907764 H,0,-0.700036654,1.3624737116,-1.333649179 C,0,0.434660855,0.0759695168,-0.0594377742 H,0,0.1225930163,-0.8348243001,-0.9569430915 C,0,1.7153725478,0.8139010046,-0.3410290376 H,0,1.7941406824,1.6636208008,0.3449668377 H,0,1.6314297641,1.2293570925,-1.3459897605 C,0,2.9600979818,-0.0607177156,-0.2364695227 H,0,2.8945124804,-0.9071467161,-0.9202102536 H,0,3.8484457582,0.5145502676,-0.4927012073 H,0,3.0841057785,-0.4505142149,0.7716201573 O,0,-1.7477333375,-0.3116680988,-0.7662966754 O,0,-0.9631381941,-1.1117408364,-1.6031118245 H,0,-1.2332981792,-1.2079594081,0.7842168724 O,0,0.4985770316,-0.473775207,1.1843164418 O,0,-0.577270436,-1.3515716958,1.4922120762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5097 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5519 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4222 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3162 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5047 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3613 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2935 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0879 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3986 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4222 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3006 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4253 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.2952 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1518 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0398 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5556 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6894 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.4346 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.9518 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5034 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.865 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.8502 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.9211 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.6523 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.2369 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.4283 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.7737 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 109.212 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.4567 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.9403 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.0818 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.6192 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6912 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0868 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.1503 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.6862 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.2905 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.2286 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1619 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0511 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.3207 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1434 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.8385 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.2998 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 105.108 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.1477 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 64.4781 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -179.1171 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.6574 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -176.7167 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -60.312 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.0394 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -55.4136 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.9911 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.8179 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -91.1181 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 41.1346 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.8889 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 34.175 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 166.4277 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.5348 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 148.5988 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -79.1485 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.066 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.282 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -46.4149 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -12.8356 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -131.9164 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 104.1072 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 69.7414 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -45.2903 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -167.1409 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 169.6099 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 54.5783 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -67.2723 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -65.5836 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 179.3847 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 57.5341 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 52.2703 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -44.7902 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -171.702 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.5228 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.8467 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.5053 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.2862 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.666 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -60.0073 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.2012 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -62.2827 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.3759 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.5844 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.7946 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -11.8617 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 -1.538822 1.618474 0.647260 2 1 0 -0.886882 2.458394 0.884337 3 1 0 -2.490983 2.013134 0.296536 4 1 0 -1.703723 1.043749 1.556469 5 6 0 -0.898122 0.778598 -0.431291 6 1 0 -0.700037 1.362474 -1.333649 7 6 0 0.434661 0.075970 -0.059438 8 1 0 0.122593 -0.834824 -0.956943 9 6 0 1.715373 0.813901 -0.341029 10 1 0 1.794141 1.663621 0.344967 11 1 0 1.631430 1.229357 -1.345990 12 6 0 2.960098 -0.060718 -0.236470 13 1 0 2.894512 -0.907147 -0.920210 14 1 0 3.848446 0.514550 -0.492701 15 1 0 3.084106 -0.450514 0.771620 16 8 0 -1.747733 -0.311668 -0.766297 17 8 0 -0.963138 -1.111741 -1.603112 18 1 0 -1.233298 -1.207959 0.784217 19 8 0 0.498577 -0.473775 1.184316 20 8 0 -0.577270 -1.351572 1.492212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089355 0.000000 3 H 1.088750 1.765476 0.000000 4 H 1.088192 1.766412 1.773955 0.000000 5 C 1.509689 2.133710 2.142666 2.161131 0.000000 6 H 2.166356 2.481011 2.507659 3.075997 1.092886 7 C 2.602571 2.883250 3.526857 2.849638 1.551861 8 H 3.369338 3.905719 4.063602 3.630663 1.980227 9 C 3.494829 3.313248 4.420190 3.917084 2.615291 10 H 3.346947 2.847888 4.299627 3.753269 2.938387 11 H 3.764964 3.581450 4.506272 4.425151 2.727360 12 C 4.882719 4.733010 5.856556 5.117197 3.953260 13 H 5.337619 5.374216 6.245965 5.575276 4.179097 14 H 5.616120 5.300764 6.561784 5.941863 4.754303 15 H 5.066324 4.923738 6.113664 5.076625 4.337724 16 O 2.401507 3.337499 2.662093 2.689672 1.422234 17 O 3.584642 4.351905 3.963309 3.895838 2.225033 18 H 2.846196 3.684043 3.492141 2.426492 2.352916 19 O 2.969332 3.256854 3.988777 2.700279 2.475761 20 O 3.234145 3.870557 4.051319 2.647751 2.887981 6 7 8 9 10 6 H 0.000000 7 C 2.136878 0.000000 8 H 2.376288 1.316225 0.000000 9 C 2.668413 1.504679 2.373730 0.000000 10 H 3.021483 2.128935 3.275862 1.094906 0.000000 11 H 2.335296 2.101850 2.586270 1.090686 1.753395 12 C 4.077482 2.535322 3.028161 1.524871 2.161219 13 H 4.271170 2.785376 2.773106 2.165139 3.069257 14 H 4.702644 3.469005 3.989776 2.159309 2.498444 15 H 4.694552 2.826199 3.450534 2.170291 2.513088 16 O 2.054826 2.326533 1.951451 3.666178 4.204943 17 O 2.502713 2.397379 1.293456 3.532049 4.370381 18 H 3.372959 2.267667 2.238149 3.748167 4.195748 19 O 3.338957 1.361334 2.203795 2.337815 2.636561 20 O 3.920026 2.338695 2.599076 3.647774 4.003892 11 12 13 14 15 11 H 0.000000 12 C 2.158863 0.000000 13 H 2.518197 1.090066 0.000000 14 H 2.480768 1.088921 1.764646 0.000000 15 H 3.068633 1.087917 1.762597 1.764674 0.000000 16 O 3.758929 4.744193 4.682812 5.663454 5.072587 17 O 3.504088 4.285340 3.922969 5.198959 4.738856 18 H 4.322610 4.465707 4.475978 5.515585 4.383362 19 O 3.253685 2.871991 3.218284 3.874377 2.618362 20 O 4.426617 4.143383 4.250950 5.197043 3.838858 16 17 18 19 20 16 O 0.000000 17 O 1.398558 0.000000 18 H 1.863350 2.404492 0.000000 19 O 2.979443 3.211443 1.923148 0.000000 20 O 2.748135 3.128489 0.975835 1.422243 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 -1.531286 1.541057 0.829199 2 1 0 -0.876178 2.353817 1.140567 3 1 0 -2.487417 1.967834 0.530788 4 1 0 -1.685509 0.878875 1.678842 5 6 0 -0.903953 0.812763 -0.334932 6 1 0 -0.716462 1.483395 -1.177249 7 6 0 0.432891 0.077727 -0.050603 8 1 0 0.109668 -0.739808 -1.030201 9 6 0 1.710452 0.840912 -0.272965 10 1 0 1.797825 1.618473 0.492923 11 1 0 1.614629 1.353918 -1.230691 12 6 0 2.955960 -0.038825 -0.270593 13 1 0 2.881797 -0.813325 -1.034068 14 1 0 3.841419 0.559687 -0.479147 15 1 0 3.091893 -0.526577 0.692311 16 8 0 -1.758004 -0.239548 -0.766195 17 8 0 -0.983866 -0.952098 -1.687578 18 1 0 -1.225380 -1.284795 0.681507 19 8 0 0.511497 -0.592601 1.131645 20 8 0 -0.560960 -1.497415 1.363851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298772 1.1867981 1.1656125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9607829406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9486849860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-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-ts096.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 = 0.7592 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812721056 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 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 0.81918893D+02 **** Warning!!: The largest beta MO coefficient is 0.86152506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.94D+01 3.98D+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= 1.43D+01 4.34D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.45D-01 1.81D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-02 1.35D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.45D-04 1.61D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.02D-06 1.82D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.39D-08 1.40D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-10 1.49D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.20D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.76D-14 1.85D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 88.68 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 -- -19.35998 -19.33797 -19.32453 -19.31121 -10.37941 Alpha occ. eigenvalues -- -10.37260 -10.31417 -10.30115 -10.28876 -1.27925 Alpha occ. eigenvalues -- -1.25430 -1.05720 -0.99647 -0.90939 -0.86895 Alpha occ. eigenvalues -- -0.80940 -0.73968 -0.72258 -0.64592 -0.62359 Alpha occ. eigenvalues -- -0.61775 -0.57582 -0.56336 -0.54774 -0.53506 Alpha occ. eigenvalues -- -0.51572 -0.50889 -0.50111 -0.49316 -0.47696 Alpha occ. eigenvalues -- -0.45465 -0.44851 -0.44574 -0.42617 -0.39270 Alpha occ. eigenvalues -- -0.35635 -0.31290 Alpha virt. eigenvalues -- 0.02496 0.03237 0.03860 0.04270 0.05341 Alpha virt. eigenvalues -- 0.05543 0.05690 0.06352 0.06865 0.07493 Alpha virt. eigenvalues -- 0.08049 0.08845 0.09933 0.10114 0.10918 Alpha virt. eigenvalues -- 0.11406 0.11680 0.12042 0.12506 0.12828 Alpha virt. eigenvalues -- 0.13325 0.13474 0.13771 0.14501 0.14983 Alpha virt. eigenvalues -- 0.15383 0.16208 0.16603 0.16998 0.17201 Alpha virt. eigenvalues -- 0.18565 0.19482 0.19690 0.20050 0.20624 Alpha virt. eigenvalues -- 0.21062 0.21443 0.22559 0.23101 0.23118 Alpha virt. eigenvalues -- 0.23344 0.23678 0.24314 0.24912 0.25155 Alpha virt. eigenvalues -- 0.25922 0.26280 0.26647 0.27243 0.27818 Alpha virt. eigenvalues -- 0.27859 0.28376 0.28844 0.29639 0.30136 Alpha virt. eigenvalues -- 0.30593 0.30888 0.32398 0.33036 0.33233 Alpha virt. eigenvalues -- 0.33674 0.34276 0.34424 0.35145 0.35440 Alpha virt. eigenvalues -- 0.35973 0.36836 0.37370 0.37467 0.38420 Alpha virt. eigenvalues -- 0.38547 0.38761 0.39045 0.39324 0.39887 Alpha virt. eigenvalues -- 0.39962 0.40518 0.41649 0.41786 0.42315 Alpha virt. eigenvalues -- 0.42819 0.43150 0.43913 0.44316 0.44832 Alpha virt. eigenvalues -- 0.45193 0.45472 0.45726 0.46932 0.47346 Alpha virt. eigenvalues -- 0.47896 0.48285 0.48992 0.49224 0.50023 Alpha virt. eigenvalues -- 0.50545 0.50888 0.51450 0.52214 0.52747 Alpha virt. eigenvalues -- 0.53679 0.54136 0.54402 0.54814 0.55106 Alpha virt. eigenvalues -- 0.55868 0.56453 0.56945 0.57948 0.58448 Alpha virt. eigenvalues -- 0.58855 0.59089 0.59418 0.60399 0.61300 Alpha virt. eigenvalues -- 0.61851 0.62235 0.63123 0.64122 0.65074 Alpha virt. eigenvalues -- 0.65988 0.67023 0.67374 0.68636 0.69648 Alpha virt. eigenvalues -- 0.70712 0.71838 0.72019 0.72580 0.73659 Alpha virt. eigenvalues -- 0.74279 0.74552 0.75096 0.75803 0.76048 Alpha virt. eigenvalues -- 0.77002 0.78108 0.78633 0.79420 0.79786 Alpha virt. eigenvalues -- 0.80415 0.81106 0.82037 0.82561 0.82805 Alpha virt. eigenvalues -- 0.83018 0.84314 0.84901 0.85888 0.86217 Alpha virt. eigenvalues -- 0.87244 0.87772 0.88036 0.89020 0.89883 Alpha virt. eigenvalues -- 0.90076 0.90988 0.91237 0.91866 0.92974 Alpha virt. eigenvalues -- 0.93500 0.94219 0.94626 0.94976 0.95315 Alpha virt. eigenvalues -- 0.96052 0.96784 0.97469 0.97635 0.98066 Alpha virt. eigenvalues -- 0.99101 0.99477 1.01061 1.01411 1.01848 Alpha virt. eigenvalues -- 1.02632 1.03056 1.03498 1.04027 1.04283 Alpha virt. eigenvalues -- 1.05242 1.06185 1.07156 1.08095 1.08992 Alpha virt. eigenvalues -- 1.09600 1.09943 1.10419 1.11389 1.12413 Alpha virt. eigenvalues -- 1.12776 1.13347 1.14118 1.14779 1.15779 Alpha virt. eigenvalues -- 1.16103 1.17252 1.17953 1.18795 1.19500 Alpha virt. eigenvalues -- 1.20184 1.20399 1.20540 1.22125 1.23121 Alpha virt. eigenvalues -- 1.24109 1.25620 1.25770 1.25979 1.26613 Alpha virt. eigenvalues -- 1.27385 1.28108 1.28574 1.29775 1.30324 Alpha virt. eigenvalues -- 1.31450 1.32295 1.32624 1.34330 1.34815 Alpha virt. eigenvalues -- 1.35626 1.35713 1.37049 1.37510 1.38605 Alpha virt. eigenvalues -- 1.38885 1.40320 1.41335 1.41796 1.43054 Alpha virt. eigenvalues -- 1.43863 1.44085 1.45297 1.46337 1.47221 Alpha virt. eigenvalues -- 1.48029 1.48617 1.49557 1.50377 1.50703 Alpha virt. eigenvalues -- 1.51430 1.52529 1.53212 1.54450 1.55359 Alpha virt. eigenvalues -- 1.55602 1.56865 1.57352 1.57700 1.57886 Alpha virt. eigenvalues -- 1.58787 1.58918 1.59512 1.60632 1.60875 Alpha virt. eigenvalues -- 1.61722 1.62833 1.63618 1.64382 1.64987 Alpha virt. eigenvalues -- 1.65394 1.66666 1.66999 1.67272 1.67915 Alpha virt. eigenvalues -- 1.68954 1.69602 1.70038 1.71001 1.72156 Alpha virt. eigenvalues -- 1.73119 1.74433 1.74843 1.76089 1.76426 Alpha virt. eigenvalues -- 1.77140 1.78373 1.79805 1.80263 1.81032 Alpha virt. eigenvalues -- 1.81827 1.82691 1.83886 1.83998 1.85090 Alpha virt. eigenvalues -- 1.85480 1.87035 1.88631 1.89460 1.90716 Alpha virt. eigenvalues -- 1.91682 1.92369 1.92950 1.94249 1.96044 Alpha virt. eigenvalues -- 1.96258 1.96857 1.98993 2.00840 2.01172 Alpha virt. eigenvalues -- 2.02389 2.04085 2.05531 2.06277 2.08019 Alpha virt. eigenvalues -- 2.08798 2.09927 2.10058 2.10862 2.11428 Alpha virt. eigenvalues -- 2.12661 2.12998 2.14141 2.14908 2.16251 Alpha virt. eigenvalues -- 2.17256 2.17492 2.18325 2.18731 2.21355 Alpha virt. eigenvalues -- 2.22201 2.23875 2.25268 2.26492 2.27024 Alpha virt. eigenvalues -- 2.28789 2.30555 2.32506 2.33042 2.33558 Alpha virt. eigenvalues -- 2.33868 2.35616 2.36573 2.38239 2.39408 Alpha virt. eigenvalues -- 2.41351 2.42174 2.42420 2.45778 2.46477 Alpha virt. eigenvalues -- 2.48763 2.49883 2.50147 2.51902 2.53867 Alpha virt. eigenvalues -- 2.55999 2.58437 2.59048 2.61379 2.62208 Alpha virt. eigenvalues -- 2.63856 2.64663 2.65460 2.67384 2.69792 Alpha virt. eigenvalues -- 2.71925 2.72734 2.74162 2.75104 2.76271 Alpha virt. eigenvalues -- 2.78603 2.80998 2.81932 2.83931 2.85232 Alpha virt. eigenvalues -- 2.86978 2.89250 2.91276 2.92363 2.97428 Alpha virt. eigenvalues -- 2.98536 2.99671 3.00650 3.02944 3.04410 Alpha virt. eigenvalues -- 3.06967 3.07967 3.10307 3.10994 3.13188 Alpha virt. eigenvalues -- 3.16002 3.17644 3.19370 3.21394 3.22495 Alpha virt. eigenvalues -- 3.23487 3.24606 3.25000 3.26292 3.27914 Alpha virt. eigenvalues -- 3.29024 3.30299 3.32240 3.34596 3.35309 Alpha virt. eigenvalues -- 3.38542 3.39106 3.40320 3.40552 3.42080 Alpha virt. eigenvalues -- 3.44037 3.44633 3.45765 3.46343 3.48764 Alpha virt. eigenvalues -- 3.49970 3.51426 3.52588 3.52786 3.53242 Alpha virt. eigenvalues -- 3.55409 3.57493 3.58634 3.59644 3.60175 Alpha virt. eigenvalues -- 3.61505 3.64437 3.65491 3.66630 3.67400 Alpha virt. eigenvalues -- 3.67980 3.69519 3.70117 3.70731 3.72284 Alpha virt. eigenvalues -- 3.74363 3.75380 3.77607 3.78413 3.79101 Alpha virt. eigenvalues -- 3.80172 3.82609 3.83949 3.85091 3.86963 Alpha virt. eigenvalues -- 3.88357 3.89092 3.91223 3.93332 3.93941 Alpha virt. eigenvalues -- 3.95094 3.96697 3.98356 3.98854 4.01078 Alpha virt. eigenvalues -- 4.01766 4.03278 4.03628 4.05815 4.06795 Alpha virt. eigenvalues -- 4.07676 4.08774 4.09124 4.11561 4.14481 Alpha virt. eigenvalues -- 4.15144 4.15687 4.16722 4.20271 4.20765 Alpha virt. eigenvalues -- 4.23613 4.24216 4.25398 4.26604 4.27959 Alpha virt. eigenvalues -- 4.29251 4.30763 4.33566 4.35070 4.35370 Alpha virt. eigenvalues -- 4.36966 4.37627 4.39885 4.41723 4.42448 Alpha virt. eigenvalues -- 4.43780 4.44512 4.47253 4.49375 4.50710 Alpha virt. eigenvalues -- 4.51371 4.52397 4.53149 4.57017 4.57703 Alpha virt. eigenvalues -- 4.60068 4.60198 4.61503 4.63551 4.63724 Alpha virt. eigenvalues -- 4.64565 4.67963 4.68421 4.70437 4.72877 Alpha virt. eigenvalues -- 4.73243 4.75164 4.76362 4.77329 4.80380 Alpha virt. eigenvalues -- 4.81598 4.83691 4.84999 4.85608 4.88211 Alpha virt. eigenvalues -- 4.89590 4.91799 4.93264 4.94785 4.96056 Alpha virt. eigenvalues -- 4.96572 4.98950 5.00575 5.01844 5.03863 Alpha virt. eigenvalues -- 5.05698 5.06932 5.08017 5.09164 5.09826 Alpha virt. eigenvalues -- 5.11905 5.15975 5.17349 5.18186 5.18566 Alpha virt. eigenvalues -- 5.20192 5.20989 5.22431 5.23712 5.27627 Alpha virt. eigenvalues -- 5.28396 5.29988 5.31806 5.32846 5.34965 Alpha virt. eigenvalues -- 5.37062 5.40718 5.41506 5.45115 5.47060 Alpha virt. eigenvalues -- 5.48422 5.50269 5.51992 5.58470 5.59070 Alpha virt. eigenvalues -- 5.59489 5.62545 5.66411 5.71319 5.75791 Alpha virt. eigenvalues -- 5.76625 5.80044 5.87491 5.89901 5.91228 Alpha virt. eigenvalues -- 5.92583 5.94003 5.95869 5.97351 5.97829 Alpha virt. eigenvalues -- 6.01153 6.04016 6.05457 6.10534 6.14335 Alpha virt. eigenvalues -- 6.19440 6.22285 6.23695 6.27900 6.30762 Alpha virt. eigenvalues -- 6.39474 6.43628 6.46325 6.50232 6.51503 Alpha virt. eigenvalues -- 6.53357 6.56510 6.57733 6.58978 6.61497 Alpha virt. eigenvalues -- 6.62500 6.65133 6.66501 6.67533 6.71399 Alpha virt. eigenvalues -- 6.73528 6.74825 6.78063 6.80958 6.87656 Alpha virt. eigenvalues -- 6.90715 6.94197 6.95478 6.96600 6.97835 Alpha virt. eigenvalues -- 6.98694 7.02211 7.06438 7.08024 7.08399 Alpha virt. eigenvalues -- 7.10952 7.14021 7.15554 7.18363 7.27659 Alpha virt. eigenvalues -- 7.30004 7.34176 7.40279 7.43757 7.46509 Alpha virt. eigenvalues -- 7.50937 7.53463 7.61718 7.62448 7.67580 Alpha virt. eigenvalues -- 7.88930 8.00118 8.01084 8.21467 8.45120 Alpha virt. eigenvalues -- 8.51443 14.38537 15.36549 15.50423 15.71040 Alpha virt. eigenvalues -- 17.18662 17.50023 17.97943 18.38704 19.31371 Beta occ. eigenvalues -- -19.35581 -19.33662 -19.32375 -19.30046 -10.37402 Beta occ. eigenvalues -- -10.37213 -10.31441 -10.30107 -10.28857 -1.27169 Beta occ. eigenvalues -- -1.24376 -1.05102 -0.97820 -0.90323 -0.86385 Beta occ. eigenvalues -- -0.80228 -0.73641 -0.71871 -0.63185 -0.61189 Beta occ. eigenvalues -- -0.60612 -0.57057 -0.55782 -0.54118 -0.52176 Beta occ. eigenvalues -- -0.50944 -0.50467 -0.49803 -0.48863 -0.47207 Beta occ. eigenvalues -- -0.44753 -0.44634 -0.42708 -0.41665 -0.36302 Beta occ. eigenvalues -- -0.33988 Beta virt. eigenvalues -- -0.06426 0.02609 0.03287 0.03946 0.04361 Beta virt. eigenvalues -- 0.05419 0.05583 0.05771 0.06446 0.07027 Beta virt. eigenvalues -- 0.07583 0.08138 0.09108 0.10098 0.10227 Beta virt. eigenvalues -- 0.11032 0.11569 0.11785 0.12126 0.12588 Beta virt. eigenvalues -- 0.12989 0.13493 0.13632 0.13943 0.14586 Beta virt. eigenvalues -- 0.15129 0.15479 0.16336 0.16674 0.17103 Beta virt. eigenvalues -- 0.17336 0.18649 0.19609 0.19985 0.20219 Beta virt. eigenvalues -- 0.20901 0.21341 0.21633 0.22684 0.23200 Beta virt. eigenvalues -- 0.23334 0.23496 0.23857 0.24490 0.25024 Beta virt. eigenvalues -- 0.25452 0.26002 0.26368 0.26828 0.27425 Beta virt. eigenvalues -- 0.27937 0.28047 0.28641 0.29167 0.29933 Beta virt. eigenvalues -- 0.30254 0.30705 0.31062 0.32517 0.33170 Beta virt. eigenvalues -- 0.33360 0.33780 0.34477 0.34744 0.35324 Beta virt. eigenvalues -- 0.35565 0.36062 0.36919 0.37506 0.37622 Beta virt. eigenvalues -- 0.38560 0.38843 0.38975 0.39117 0.39450 Beta virt. eigenvalues -- 0.39983 0.40030 0.40602 0.41739 0.41979 Beta virt. eigenvalues -- 0.42381 0.42873 0.43257 0.44005 0.44379 Beta virt. eigenvalues -- 0.44909 0.45293 0.45618 0.45854 0.47055 Beta virt. eigenvalues -- 0.47494 0.48059 0.48391 0.49095 0.49448 Beta virt. eigenvalues -- 0.50145 0.50601 0.50950 0.51516 0.52501 Beta virt. eigenvalues -- 0.52892 0.53792 0.54197 0.54529 0.54925 Beta virt. eigenvalues -- 0.55248 0.56007 0.56578 0.57011 0.58020 Beta virt. eigenvalues -- 0.58528 0.58953 0.59217 0.59510 0.60482 Beta virt. eigenvalues -- 0.61424 0.61958 0.62280 0.63178 0.64221 Beta virt. eigenvalues -- 0.65149 0.66152 0.67168 0.67433 0.68720 Beta virt. eigenvalues -- 0.69745 0.70774 0.71911 0.72101 0.72672 Beta virt. eigenvalues -- 0.73780 0.74424 0.74665 0.75178 0.75891 Beta virt. eigenvalues -- 0.76176 0.77052 0.78151 0.78786 0.79575 Beta virt. eigenvalues -- 0.79874 0.80480 0.81200 0.82217 0.82599 Beta virt. eigenvalues -- 0.82913 0.83109 0.84411 0.84977 0.85985 Beta virt. eigenvalues -- 0.86300 0.87303 0.87875 0.88168 0.89097 Beta virt. eigenvalues -- 0.89963 0.90178 0.91084 0.91285 0.91910 Beta virt. eigenvalues -- 0.93052 0.93608 0.94400 0.94716 0.95064 Beta virt. eigenvalues -- 0.95396 0.96252 0.96894 0.97590 0.97709 Beta virt. eigenvalues -- 0.98129 0.99201 0.99540 1.01116 1.01489 Beta virt. eigenvalues -- 1.01892 1.02720 1.03505 1.03596 1.04134 Beta virt. eigenvalues -- 1.04316 1.05373 1.06258 1.07211 1.08161 Beta virt. eigenvalues -- 1.09104 1.09670 1.09976 1.10465 1.11480 Beta virt. eigenvalues -- 1.12493 1.12865 1.13410 1.14278 1.14933 Beta virt. eigenvalues -- 1.15848 1.16199 1.17314 1.18024 1.18851 Beta virt. eigenvalues -- 1.19576 1.20271 1.20479 1.20588 1.22257 Beta virt. eigenvalues -- 1.23181 1.24166 1.25725 1.25851 1.26042 Beta virt. eigenvalues -- 1.26747 1.27469 1.28192 1.28596 1.29869 Beta virt. eigenvalues -- 1.30399 1.31542 1.32364 1.32709 1.34380 Beta virt. eigenvalues -- 1.34911 1.35695 1.35837 1.37240 1.37551 Beta virt. eigenvalues -- 1.38713 1.38988 1.40460 1.41478 1.41903 Beta virt. eigenvalues -- 1.43178 1.43926 1.44194 1.45450 1.46475 Beta virt. eigenvalues -- 1.47356 1.48104 1.48743 1.49711 1.50500 Beta virt. eigenvalues -- 1.50863 1.51543 1.52712 1.53350 1.54506 Beta virt. eigenvalues -- 1.55449 1.55690 1.56938 1.57469 1.57795 Beta virt. eigenvalues -- 1.57978 1.58831 1.59022 1.59596 1.60786 Beta virt. eigenvalues -- 1.60998 1.61915 1.62955 1.63703 1.64453 Beta virt. eigenvalues -- 1.65127 1.65471 1.66752 1.67119 1.67412 Beta virt. eigenvalues -- 1.68016 1.69089 1.69730 1.70132 1.71129 Beta virt. eigenvalues -- 1.72280 1.73213 1.74546 1.75087 1.76291 Beta virt. eigenvalues -- 1.76648 1.77288 1.78525 1.79938 1.80472 Beta virt. eigenvalues -- 1.81195 1.81942 1.82811 1.84052 1.84297 Beta virt. eigenvalues -- 1.85333 1.85557 1.87183 1.88802 1.89576 Beta virt. eigenvalues -- 1.90832 1.91758 1.92494 1.93106 1.94499 Beta virt. eigenvalues -- 1.96308 1.96474 1.96973 1.99167 2.00927 Beta virt. eigenvalues -- 2.01368 2.02682 2.04247 2.05752 2.06467 Beta virt. eigenvalues -- 2.08276 2.09034 2.09970 2.10266 2.10958 Beta virt. eigenvalues -- 2.11538 2.12813 2.13138 2.14295 2.15059 Beta virt. eigenvalues -- 2.16378 2.17398 2.17733 2.18581 2.19092 Beta virt. eigenvalues -- 2.21470 2.22357 2.24096 2.25608 2.26718 Beta virt. eigenvalues -- 2.27314 2.29014 2.30750 2.32718 2.33194 Beta virt. eigenvalues -- 2.33813 2.34125 2.35842 2.36860 2.38415 Beta virt. eigenvalues -- 2.39694 2.41553 2.42499 2.42701 2.46030 Beta virt. eigenvalues -- 2.46693 2.49053 2.50133 2.50414 2.52154 Beta virt. eigenvalues -- 2.54158 2.56448 2.58725 2.59310 2.61694 Beta virt. eigenvalues -- 2.62399 2.64168 2.64953 2.65788 2.67653 Beta virt. eigenvalues -- 2.70063 2.72216 2.73069 2.74387 2.75428 Beta virt. eigenvalues -- 2.76482 2.78792 2.81272 2.82262 2.84218 Beta virt. eigenvalues -- 2.85445 2.87220 2.89622 2.91773 2.92513 Beta virt. eigenvalues -- 2.97686 2.98723 2.99953 3.01226 3.03202 Beta virt. eigenvalues -- 3.04806 3.07202 3.08248 3.10508 3.11345 Beta virt. eigenvalues -- 3.13712 3.16299 3.17890 3.19574 3.21581 Beta virt. eigenvalues -- 3.22707 3.23759 3.24798 3.25396 3.26564 Beta virt. eigenvalues -- 3.28073 3.29220 3.30441 3.32573 3.34994 Beta virt. eigenvalues -- 3.35644 3.38731 3.39360 3.40550 3.40848 Beta virt. eigenvalues -- 3.42345 3.44315 3.44902 3.45912 3.46533 Beta virt. eigenvalues -- 3.48961 3.50303 3.51576 3.52787 3.53009 Beta virt. eigenvalues -- 3.53452 3.55672 3.57745 3.58836 3.59816 Beta virt. eigenvalues -- 3.60347 3.61751 3.64791 3.65698 3.66759 Beta virt. eigenvalues -- 3.67621 3.68229 3.69700 3.70206 3.70904 Beta virt. eigenvalues -- 3.72488 3.74519 3.75504 3.77911 3.78630 Beta virt. eigenvalues -- 3.79305 3.80521 3.82790 3.84226 3.85519 Beta virt. eigenvalues -- 3.87165 3.88852 3.89548 3.91703 3.93502 Beta virt. eigenvalues -- 3.94105 3.95307 3.97000 3.98522 3.99018 Beta virt. eigenvalues -- 4.01494 4.02192 4.03558 4.03788 4.06135 Beta virt. eigenvalues -- 4.07093 4.07790 4.09029 4.09408 4.11842 Beta virt. eigenvalues -- 4.14654 4.15413 4.15827 4.17091 4.20535 Beta virt. eigenvalues -- 4.21044 4.23856 4.24535 4.25656 4.26826 Beta virt. eigenvalues -- 4.28255 4.29513 4.31102 4.33999 4.35288 Beta virt. eigenvalues -- 4.35588 4.37382 4.37995 4.40313 4.42033 Beta virt. eigenvalues -- 4.42693 4.43989 4.44751 4.47644 4.49482 Beta virt. eigenvalues -- 4.51153 4.51563 4.52586 4.53596 4.57208 Beta virt. eigenvalues -- 4.57988 4.60142 4.60523 4.61727 4.63731 Beta virt. eigenvalues -- 4.63883 4.64710 4.68155 4.68653 4.70708 Beta virt. eigenvalues -- 4.73013 4.73515 4.75404 4.76563 4.77629 Beta virt. eigenvalues -- 4.80752 4.81768 4.83896 4.85203 4.85820 Beta virt. eigenvalues -- 4.88350 4.89705 4.91949 4.93408 4.94939 Beta virt. eigenvalues -- 4.96215 4.96714 4.99226 5.00719 5.01989 Beta virt. eigenvalues -- 5.03974 5.05899 5.07005 5.08176 5.09401 Beta virt. eigenvalues -- 5.09950 5.12013 5.16229 5.17530 5.18352 Beta virt. eigenvalues -- 5.18647 5.20332 5.21121 5.22692 5.23933 Beta virt. eigenvalues -- 5.27822 5.28575 5.30216 5.31926 5.32985 Beta virt. eigenvalues -- 5.35189 5.37268 5.40951 5.41641 5.45270 Beta virt. eigenvalues -- 5.47228 5.48527 5.50484 5.52160 5.58774 Beta virt. eigenvalues -- 5.59177 5.59681 5.62773 5.66716 5.71729 Beta virt. eigenvalues -- 5.75956 5.76970 5.80374 5.87665 5.90154 Beta virt. eigenvalues -- 5.91781 5.92670 5.94425 5.96029 5.97432 Beta virt. eigenvalues -- 5.98006 6.01305 6.04185 6.05830 6.10850 Beta virt. eigenvalues -- 6.14553 6.20271 6.22784 6.24393 6.28207 Beta virt. eigenvalues -- 6.31336 6.40138 6.44204 6.46718 6.50423 Beta virt. eigenvalues -- 6.51786 6.53534 6.56614 6.58183 6.59500 Beta virt. eigenvalues -- 6.62209 6.63640 6.65611 6.67273 6.68409 Beta virt. eigenvalues -- 6.72040 6.74171 6.75733 6.78828 6.81970 Beta virt. eigenvalues -- 6.88582 6.91449 6.95073 6.96496 6.97452 Beta virt. eigenvalues -- 6.98426 6.99253 7.03357 7.07565 7.08614 Beta virt. eigenvalues -- 7.09375 7.12567 7.14748 7.17162 7.18990 Beta virt. eigenvalues -- 7.28964 7.30893 7.35236 7.40825 7.44475 Beta virt. eigenvalues -- 7.47340 7.51818 7.54963 7.62157 7.62966 Beta virt. eigenvalues -- 7.69134 7.89856 8.01296 8.01915 8.21746 Beta virt. eigenvalues -- 8.45661 8.51706 14.39879 15.36996 15.50664 Beta virt. eigenvalues -- 15.71313 17.18885 17.50145 17.98142 18.38838 Beta virt. eigenvalues -- 19.31661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.028401 0.400595 0.438624 0.369793 -0.203999 -0.093149 2 H 0.400595 0.353271 0.003504 -0.014032 0.027657 -0.022893 3 H 0.438624 0.003504 0.389013 -0.004034 -0.028697 -0.022353 4 H 0.369793 -0.014032 -0.004034 0.394857 -0.052807 0.016321 5 C -0.203999 0.027657 -0.028697 -0.052807 6.223215 0.416750 6 H -0.093149 -0.022893 -0.022353 0.016321 0.416750 0.717484 7 C 0.058255 -0.000908 0.011778 -0.025841 -0.275627 -0.177412 8 H 0.005900 0.004399 0.000265 -0.006530 -0.106029 -0.071220 9 C -0.094567 -0.001229 -0.001015 -0.006369 -0.182333 -0.039618 10 H -0.008896 0.002547 -0.000174 -0.002085 -0.044271 -0.014990 11 H -0.007418 0.000194 0.000008 0.000237 -0.030167 -0.023158 12 C 0.004751 -0.001541 -0.000335 0.001763 0.012216 0.014966 13 H 0.001094 0.000223 -0.000012 -0.000056 0.007897 0.001654 14 H 0.001987 -0.000072 0.000116 -0.000042 0.001554 0.000361 15 H -0.000517 -0.000329 0.000131 0.000059 0.004681 0.001022 16 O 0.073502 -0.003044 0.004306 0.009878 -0.133211 -0.152039 17 O -0.020795 -0.001536 0.001784 -0.001086 0.007733 0.016141 18 H -0.000786 -0.001950 -0.000069 -0.012451 -0.045218 0.000554 19 O 0.052982 -0.000273 -0.001254 0.021172 0.002387 0.009849 20 O -0.007094 0.001290 0.001828 -0.003905 -0.027329 -0.004120 7 8 9 10 11 12 1 C 0.058255 0.005900 -0.094567 -0.008896 -0.007418 0.004751 2 H -0.000908 0.004399 -0.001229 0.002547 0.000194 -0.001541 3 H 0.011778 0.000265 -0.001015 -0.000174 0.000008 -0.000335 4 H -0.025841 -0.006530 -0.006369 -0.002085 0.000237 0.001763 5 C -0.275627 -0.106029 -0.182333 -0.044271 -0.030167 0.012216 6 H -0.177412 -0.071220 -0.039618 -0.014990 -0.023158 0.014966 7 C 6.684595 0.134355 -0.670667 -0.021216 -0.141745 0.059908 8 H 0.134355 0.548103 -0.032008 0.022933 -0.011629 -0.005511 9 C -0.670667 -0.032008 6.679637 0.448405 0.581139 -0.143880 10 H -0.021216 0.022933 0.448405 0.532937 -0.049908 -0.054813 11 H -0.141745 -0.011629 0.581139 -0.049908 0.470803 -0.036466 12 C 0.059908 -0.005511 -0.143880 -0.054813 -0.036466 5.970718 13 H 0.034388 -0.009526 -0.017985 0.002872 -0.016738 0.375413 14 H -0.033696 -0.002813 -0.026674 -0.010352 0.002488 0.429371 15 H 0.006551 -0.007352 0.012798 -0.014786 0.002314 0.359003 16 O 0.087542 0.043449 -0.035651 0.000129 0.004682 0.000806 17 O -0.158157 -0.015295 0.017783 -0.002485 -0.001340 0.008780 18 H 0.000574 -0.008864 0.036921 0.002284 0.002680 -0.004096 19 O -0.339907 -0.003457 0.055537 -0.007407 -0.000394 0.007789 20 O -0.116827 0.065044 -0.010389 -0.009611 0.003799 -0.006064 13 14 15 16 17 18 1 C 0.001094 0.001987 -0.000517 0.073502 -0.020795 -0.000786 2 H 0.000223 -0.000072 -0.000329 -0.003044 -0.001536 -0.001950 3 H -0.000012 0.000116 0.000131 0.004306 0.001784 -0.000069 4 H -0.000056 -0.000042 0.000059 0.009878 -0.001086 -0.012451 5 C 0.007897 0.001554 0.004681 -0.133211 0.007733 -0.045218 6 H 0.001654 0.000361 0.001022 -0.152039 0.016141 0.000554 7 C 0.034388 -0.033696 0.006551 0.087542 -0.158157 0.000574 8 H -0.009526 -0.002813 -0.007352 0.043449 -0.015295 -0.008864 9 C -0.017985 -0.026674 0.012798 -0.035651 0.017783 0.036921 10 H 0.002872 -0.010352 -0.014786 0.000129 -0.002485 0.002284 11 H -0.016738 0.002488 0.002314 0.004682 -0.001340 0.002680 12 C 0.375413 0.429371 0.359003 0.000806 0.008780 -0.004096 13 H 0.360912 -0.004324 0.009236 -0.000608 -0.004041 -0.000990 14 H -0.004324 0.381729 -0.000341 -0.000152 0.000832 -0.000030 15 H 0.009236 -0.000341 0.345806 0.000063 -0.000303 -0.000709 16 O -0.000608 -0.000152 0.000063 8.803376 -0.222370 -0.007846 17 O -0.004041 0.000832 -0.000303 -0.222370 8.893818 0.011847 18 H -0.000990 -0.000030 -0.000709 -0.007846 0.011847 0.603689 19 O -0.004909 0.007020 -0.005568 0.025845 0.018750 0.024172 20 O -0.002611 -0.000668 0.002237 -0.033268 0.003020 0.073863 19 20 1 C 0.052982 -0.007094 2 H -0.000273 0.001290 3 H -0.001254 0.001828 4 H 0.021172 -0.003905 5 C 0.002387 -0.027329 6 H 0.009849 -0.004120 7 C -0.339907 -0.116827 8 H -0.003457 0.065044 9 C 0.055537 -0.010389 10 H -0.007407 -0.009611 11 H -0.000394 0.003799 12 C 0.007789 -0.006064 13 H -0.004909 -0.002611 14 H 0.007020 -0.000668 15 H -0.005568 0.002237 16 O 0.025845 -0.033268 17 O 0.018750 0.003020 18 H 0.024172 0.073863 19 O 8.953219 -0.295287 20 O -0.295287 8.846992 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013743 -0.005598 0.007017 -0.007429 0.002931 -0.004468 2 H -0.005598 0.006795 -0.002051 0.001970 0.004361 -0.004526 3 H 0.007017 -0.002051 0.003190 -0.000875 -0.003162 -0.000695 4 H -0.007429 0.001970 -0.000875 -0.003854 0.005398 -0.000545 5 C 0.002931 0.004361 -0.003162 0.005398 0.039116 -0.016227 6 H -0.004468 -0.004526 -0.000695 -0.000545 -0.016227 0.029577 7 C -0.002439 -0.003884 -0.000718 0.005424 -0.020147 -0.023180 8 H -0.000600 -0.000672 0.000397 -0.000772 0.005126 -0.007449 9 C 0.000700 0.000947 -0.000049 -0.000014 0.014550 0.005436 10 H 0.000216 -0.000080 -0.000026 0.000492 0.000654 -0.000650 11 H -0.000257 0.000756 -0.000079 -0.000005 0.000380 -0.001853 12 C -0.000374 -0.000256 0.000060 -0.000337 0.002078 0.000928 13 H -0.000141 0.000028 0.000017 -0.000045 0.000280 -0.000361 14 H 0.000034 -0.000110 0.000004 -0.000020 0.000290 0.000443 15 H -0.000112 0.000037 0.000000 -0.000020 -0.000078 -0.000147 16 O 0.001489 0.000130 0.000876 -0.000653 -0.003606 -0.002089 17 O 0.001291 -0.000864 -0.000573 0.000418 0.008568 0.018772 18 H 0.001187 -0.000756 0.000056 0.000021 -0.000864 0.001895 19 O -0.000898 0.002654 -0.000264 -0.001004 0.005313 0.002111 20 O 0.001417 -0.000821 0.000242 -0.001078 -0.001704 0.000599 7 8 9 10 11 12 1 C -0.002439 -0.000600 0.000700 0.000216 -0.000257 -0.000374 2 H -0.003884 -0.000672 0.000947 -0.000080 0.000756 -0.000256 3 H -0.000718 0.000397 -0.000049 -0.000026 -0.000079 0.000060 4 H 0.005424 -0.000772 -0.000014 0.000492 -0.000005 -0.000337 5 C -0.020147 0.005126 0.014550 0.000654 0.000380 0.002078 6 H -0.023180 -0.007449 0.005436 -0.000650 -0.001853 0.000928 7 C 0.726881 0.017923 -0.027150 0.003459 0.007168 -0.009613 8 H 0.017923 -0.047408 0.002057 -0.001838 0.000381 -0.000085 9 C -0.027150 0.002057 -0.042313 0.002768 -0.007891 0.005170 10 H 0.003459 -0.001838 0.002768 0.006043 0.004139 0.000486 11 H 0.007168 0.000381 -0.007891 0.004139 -0.002925 0.000075 12 C -0.009613 -0.000085 0.005170 0.000486 0.000075 0.008695 13 H 0.003667 0.000451 0.000964 0.000547 0.000145 -0.001732 14 H -0.007283 0.000677 0.000973 -0.001518 -0.000150 0.001349 15 H 0.000075 -0.000170 0.000825 0.000267 -0.000006 -0.000170 16 O 0.009933 0.001015 -0.001427 0.000166 -0.000060 -0.000511 17 O -0.116835 -0.061976 0.008489 -0.000708 -0.000100 0.002396 18 H -0.006440 0.000163 -0.000451 -0.000050 -0.000397 0.000485 19 O -0.109009 -0.001001 0.011357 0.000242 0.000360 0.002942 20 O 0.007265 0.000555 -0.000429 0.000142 -0.000237 -0.000293 13 14 15 16 17 18 1 C -0.000141 0.000034 -0.000112 0.001489 0.001291 0.001187 2 H 0.000028 -0.000110 0.000037 0.000130 -0.000864 -0.000756 3 H 0.000017 0.000004 0.000000 0.000876 -0.000573 0.000056 4 H -0.000045 -0.000020 -0.000020 -0.000653 0.000418 0.000021 5 C 0.000280 0.000290 -0.000078 -0.003606 0.008568 -0.000864 6 H -0.000361 0.000443 -0.000147 -0.002089 0.018772 0.001895 7 C 0.003667 -0.007283 0.000075 0.009933 -0.116835 -0.006440 8 H 0.000451 0.000677 -0.000170 0.001015 -0.061976 0.000163 9 C 0.000964 0.000973 0.000825 -0.001427 0.008489 -0.000451 10 H 0.000547 -0.001518 0.000267 0.000166 -0.000708 -0.000050 11 H 0.000145 -0.000150 -0.000006 -0.000060 -0.000100 -0.000397 12 C -0.001732 0.001349 -0.000170 -0.000511 0.002396 0.000485 13 H 0.000831 -0.000769 -0.000161 0.000111 -0.001505 -0.000045 14 H -0.000769 0.001517 -0.000404 -0.000142 0.000891 0.000069 15 H -0.000161 -0.000404 0.000067 0.000042 -0.000152 -0.000003 16 O 0.000111 -0.000142 0.000042 0.058935 -0.032345 -0.001709 17 O -0.001505 0.000891 -0.000152 -0.032345 0.562214 0.005822 18 H -0.000045 0.000069 -0.000003 -0.001709 0.005822 -0.001129 19 O -0.000848 0.001558 0.000065 -0.001074 0.015869 -0.002683 20 O 0.000074 0.000015 0.000128 -0.001694 -0.001862 0.004414 19 20 1 C -0.000898 0.001417 2 H 0.002654 -0.000821 3 H -0.000264 0.000242 4 H -0.001004 -0.001078 5 C 0.005313 -0.001704 6 H 0.002111 0.000599 7 C -0.109009 0.007265 8 H -0.001001 0.000555 9 C 0.011357 -0.000429 10 H 0.000242 0.000142 11 H 0.000360 -0.000237 12 C 0.002942 -0.000293 13 H -0.000848 0.000074 14 H 0.001558 0.000015 15 H 0.000065 0.000128 16 O -0.001074 -0.001694 17 O 0.015869 -0.001862 18 H -0.002683 0.004414 19 O 0.223928 -0.017171 20 O -0.017171 0.035285 Mulliken charges and spin densities: 1 2 1 C -0.998662 0.007709 2 H 0.254128 -0.001938 3 H 0.206584 0.003368 4 H 0.315155 -0.002929 5 C 0.425598 0.043260 6 H 0.425851 -0.002429 7 C 0.884058 0.455097 8 H 0.455785 -0.093225 9 C -0.569835 -0.025488 10 H 0.228887 0.014752 11 H 0.250620 -0.000557 12 C -0.992779 0.011295 13 H 0.268112 0.001508 14 H 0.253706 -0.002576 15 H 0.286003 0.000083 16 O -0.465389 0.027385 17 O -0.553078 0.407810 18 H 0.326424 -0.000416 19 O -0.520267 0.132447 20 O -0.480901 0.024847 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.222796 0.006209 5 C 0.851449 0.040831 7 C 0.884058 0.455097 9 C -0.090328 -0.011294 12 C -0.184957 0.010308 16 O -0.465389 0.027385 17 O -0.097293 0.314585 19 O -0.520267 0.132447 20 O -0.154477 0.024431 APT charges: 1 1 C 0.014741 2 H 0.018693 3 H 0.008297 4 H 0.024050 5 C 0.304632 6 H -0.026836 7 C 0.525186 8 H -0.120376 9 C 0.068422 10 H -0.033154 11 H -0.010778 12 C 0.062336 13 H -0.003305 14 H -0.016314 15 H 0.011411 16 O -0.368809 17 O -0.089916 18 H 0.244690 19 O -0.380921 20 O -0.232050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065782 5 C 0.277796 7 C 0.525186 9 C 0.024490 12 C 0.054129 16 O -0.368809 17 O -0.210292 19 O -0.380921 20 O 0.012640 Electronic spatial extent (au): = 1260.3230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 3.4674 Z= 0.2125 Tot= 3.7502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0236 YY= -54.9053 ZZ= -60.5980 XY= -1.4915 XZ= -4.1711 YZ= 0.1933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1520 YY= 1.2703 ZZ= -4.4224 XY= -1.4915 XZ= -4.1711 YZ= 0.1933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1351 YYY= -2.1849 ZZZ= 2.7549 XYY= -4.4574 XXY= 0.8769 XXZ= 5.2336 XZZ= 1.9470 YZZ= 4.7968 YYZ= -0.8517 XYZ= 2.6569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6851 YYYY= -377.3648 ZZZZ= -365.0533 XXXY= 7.1624 XXXZ= -1.8047 YYYX= 4.2685 YYYZ= 0.2569 ZZZX= 2.2895 ZZZY= -5.1491 XXYY= -198.9902 XXZZ= -207.8683 YYZZ= -124.4834 XXYZ= -6.4188 YYXZ= 0.1944 ZZXY= -4.4269 N-N= 5.199486849860D+02 E-N=-2.206200274531D+03 KE= 4.949734399209D+02 Exact polarizability: 96.978 2.571 81.724 4.354 1.608 87.346 Approx polarizability: 97.514 5.634 90.669 5.402 2.721 99.455 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00159 1.78490 0.63690 0.59538 2 H(1) 0.00022 0.96989 0.34608 0.32352 3 H(1) 0.00191 8.55533 3.05275 2.85375 4 H(1) -0.00022 -0.98649 -0.35201 -0.32906 5 C(13) -0.01352 -15.19567 -5.42219 -5.06873 6 H(1) 0.00124 5.53470 1.97492 1.84618 7 C(13) 0.03771 42.38780 15.12502 14.13905 8 H(1) -0.00964 -43.07528 -15.37033 -14.36837 9 C(13) -0.00766 -8.61213 -3.07302 -2.87270 10 H(1) 0.01072 47.92315 17.10017 15.98544 11 H(1) 0.00083 3.69831 1.31965 1.23362 12 C(13) 0.00758 8.52650 3.04247 2.84414 13 H(1) -0.00018 -0.80942 -0.28882 -0.26999 14 H(1) -0.00021 -0.92295 -0.32933 -0.30786 15 H(1) -0.00023 -1.03502 -0.36932 -0.34524 16 O(17) 0.04533 -27.48064 -9.80577 -9.16655 17 O(17) 0.04383 -26.57010 -9.48087 -8.86283 18 H(1) -0.00087 -3.87354 -1.38218 -1.29207 19 O(17) 0.02279 -13.81393 -4.92915 -4.60783 20 O(17) 0.00619 -3.75396 -1.33951 -1.25219 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002216 -0.002272 0.000056 2 Atom -0.002444 0.003590 -0.001146 3 Atom 0.000885 0.000205 -0.001090 4 Atom 0.000962 -0.002448 0.001486 5 Atom 0.075199 -0.044535 -0.030664 6 Atom -0.004206 0.006604 -0.002399 7 Atom -0.254422 0.198993 0.055428 8 Atom 0.018160 -0.040495 0.022334 9 Atom 0.003524 0.001720 -0.005244 10 Atom 0.001166 0.002238 -0.003404 11 Atom 0.000623 0.002009 -0.002632 12 Atom 0.015147 -0.006360 -0.008787 13 Atom 0.006519 -0.003320 -0.003199 14 Atom 0.004155 -0.001862 -0.002293 15 Atom 0.005998 -0.003672 -0.002327 16 Atom -0.027551 0.020084 0.007467 17 Atom 0.873620 -0.908506 0.034886 18 Atom 0.000391 -0.008222 0.007831 19 Atom -0.155524 0.047111 0.108413 20 Atom -0.101879 0.185458 -0.083579 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007919 -0.009295 0.007310 2 Atom -0.002626 -0.000851 0.004565 3 Atom -0.003507 -0.000764 0.001713 4 Atom -0.003273 -0.004024 0.002273 5 Atom -0.012561 0.041358 0.003323 6 Atom -0.002589 0.002595 -0.005955 7 Atom -0.059946 -0.054193 0.387650 8 Atom 0.055726 0.091919 0.071444 9 Atom 0.008632 0.002417 0.005326 10 Atom 0.006408 0.001566 0.002509 11 Atom 0.007166 -0.004549 -0.004594 12 Atom -0.005638 0.002986 -0.001670 13 Atom -0.002251 -0.002646 0.001450 14 Atom 0.001445 -0.000589 -0.000160 15 Atom -0.000971 0.002285 -0.000720 16 Atom -0.125666 0.165879 -0.183277 17 Atom -0.151005 1.315360 -0.105132 18 Atom 0.006424 0.003661 -0.003867 19 Atom -0.308120 -0.334380 0.473245 20 Atom -0.060686 0.020236 0.057109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.142 -0.407 -0.381 -0.0149 0.7525 -0.6584 1 C(13) Bbb -0.0081 -1.090 -0.389 -0.364 0.7630 0.4342 0.4789 Bcc 0.0166 2.232 0.797 0.745 0.6463 -0.4952 -0.5806 Baa -0.0043 -2.280 -0.814 -0.761 -0.4807 -0.5548 0.6791 2 H(1) Bbb -0.0028 -1.520 -0.542 -0.507 0.8339 -0.0496 0.5497 Bcc 0.0071 3.800 1.356 1.268 -0.2713 0.8305 0.4865 Baa -0.0033 -1.758 -0.627 -0.586 0.5512 0.7405 -0.3844 3 H(1) Bbb -0.0013 -0.694 -0.248 -0.231 0.4719 0.1032 0.8756 Bcc 0.0046 2.451 0.875 0.818 0.6881 -0.6640 -0.2925 Baa -0.0044 -2.369 -0.845 -0.790 0.5431 0.8383 0.0472 4 H(1) Bbb -0.0025 -1.309 -0.467 -0.437 0.5263 -0.3837 0.7588 Bcc 0.0069 3.678 1.313 1.227 0.6543 -0.3873 -0.6496 Baa -0.0524 -7.027 -2.507 -2.344 0.2779 0.7170 -0.6393 5 C(13) Bbb -0.0379 -5.091 -1.817 -1.698 -0.1786 0.6925 0.6990 Bcc 0.0903 12.118 4.324 4.042 0.9439 -0.0800 0.3205 Baa -0.0063 -3.388 -1.209 -1.130 -0.6388 0.2123 0.7395 6 H(1) Bbb -0.0040 -2.160 -0.771 -0.721 0.7334 0.4587 0.5018 Bcc 0.0104 5.548 1.980 1.851 -0.2327 0.8629 -0.4487 Baa -0.2688 -36.074 -12.872 -12.033 0.4749 -0.5246 0.7066 7 C(13) Bbb -0.2609 -35.015 -12.494 -11.680 0.8741 0.3746 -0.3093 Bcc 0.5298 71.089 25.366 23.713 -0.1024 0.7645 0.6365 Baa -0.0875 -46.700 -16.664 -15.577 0.1109 0.7882 -0.6054 8 H(1) Bbb -0.0665 -35.456 -12.651 -11.827 0.7763 -0.4491 -0.4424 Bcc 0.1540 82.156 29.315 27.404 0.6205 0.4209 0.6617 Baa -0.0087 -1.171 -0.418 -0.391 0.2857 -0.6120 0.7374 9 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 0.6677 -0.4248 -0.6113 Bcc 0.0129 1.732 0.618 0.578 0.6874 0.6670 0.2872 Baa -0.0050 -2.685 -0.958 -0.895 -0.5679 0.6671 -0.4821 10 H(1) Bbb -0.0038 -2.024 -0.722 -0.675 -0.5027 0.1826 0.8449 Bcc 0.0088 4.709 1.680 1.571 0.6517 0.7222 0.2316 Baa -0.0060 -3.218 -1.148 -1.073 0.7776 -0.4322 0.4566 11 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 -0.1253 0.6052 0.7862 Bcc 0.0115 6.122 2.185 2.042 0.6161 0.6686 -0.4164 Baa -0.0096 -1.293 -0.462 -0.431 -0.0068 0.4446 0.8957 12 C(13) Bbb -0.0073 -0.982 -0.350 -0.328 0.2731 0.8625 -0.4261 Bcc 0.0170 2.276 0.812 0.759 0.9620 -0.2417 0.1272 Baa -0.0047 -2.517 -0.898 -0.839 0.0291 -0.6970 0.7165 13 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 0.3392 0.6811 0.6489 Bcc 0.0078 4.149 1.481 1.384 0.9403 -0.2242 -0.2563 Baa -0.0024 -1.255 -0.448 -0.419 0.0510 0.1713 0.9839 14 H(1) Bbb -0.0022 -1.167 -0.416 -0.389 -0.2332 0.9600 -0.1550 Bcc 0.0045 2.422 0.864 0.808 0.9711 0.2215 -0.0889 Baa -0.0040 -2.126 -0.759 -0.709 -0.0028 0.9158 0.4017 15 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 -0.2738 -0.3871 0.8805 Bcc 0.0067 3.578 1.277 1.193 0.9618 -0.1075 0.2519 Baa -0.1892 13.690 4.885 4.567 -0.5033 0.3782 0.7770 16 O(17) Bbb -0.1305 9.441 3.369 3.149 0.6964 0.7098 0.1056 Bcc 0.3197 -23.132 -8.254 -7.716 0.5116 -0.5942 0.6206 Baa -0.9286 67.193 23.976 22.413 -0.5450 -0.4726 0.6925 17 O(17) Bbb -0.9185 66.464 23.716 22.170 -0.2321 0.8788 0.4170 Bcc 1.8471 -133.657 -47.692 -44.583 0.8057 -0.0666 0.5886 Baa -0.0129 -6.897 -2.461 -2.301 -0.4746 0.8464 0.2414 18 H(1) Bbb 0.0035 1.863 0.665 0.621 0.8210 0.5246 -0.2252 Bcc 0.0094 5.034 1.796 1.679 0.3172 -0.0913 0.9439 Baa -0.3971 28.734 10.253 9.585 0.1603 -0.6655 0.7290 19 O(17) Bbb -0.3772 27.296 9.740 9.105 0.8839 0.4254 0.1940 Bcc 0.7743 -56.030 -19.993 -18.690 -0.4393 0.6133 0.6564 Baa -0.1361 9.845 3.513 3.284 0.7812 0.2491 -0.5724 20 O(17) Bbb -0.0711 5.143 1.835 1.716 0.5982 -0.0367 0.8005 Bcc 0.2071 -14.988 -5.348 -4.999 -0.1784 0.9678 0.1777 --------------------------------------------------------------------------------- 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 ----1857.9988 -9.9178 -0.0009 0.0002 0.0006 4.6172 Low frequencies --- 9.0684 64.5314 109.8604 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.1192537 19.9791559 8.6706008 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 -- -1857.9985 64.4769 109.8269 Red. masses -- 1.1100 2.4434 4.3616 Frc consts -- 2.2576 0.0060 0.0310 IR Inten -- 438.1984 0.1539 4.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.01 0.03 -0.10 -0.18 0.12 2 1 0.00 0.00 0.00 0.13 -0.01 -0.01 -0.13 -0.21 0.26 3 1 0.00 0.01 0.01 0.08 0.05 0.08 -0.09 -0.15 0.10 4 1 0.00 0.00 0.00 0.11 0.02 0.03 -0.16 -0.28 0.03 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.06 6 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.08 0.15 7 6 -0.01 -0.04 -0.05 0.00 -0.03 -0.07 0.00 -0.02 0.00 8 1 0.71 0.31 0.63 -0.07 -0.03 -0.06 0.03 0.03 -0.03 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.11 0.00 -0.06 -0.13 10 1 0.00 0.00 0.00 -0.16 0.18 -0.29 0.01 0.08 -0.28 11 1 0.00 0.00 0.00 0.04 -0.25 -0.24 -0.02 -0.24 -0.23 12 6 0.00 0.00 0.00 0.04 0.08 0.24 -0.01 -0.07 0.01 13 1 0.00 0.00 0.00 0.17 -0.14 0.45 -0.06 -0.26 0.21 14 1 0.00 0.00 0.00 0.01 0.10 0.13 -0.02 -0.12 -0.21 15 1 0.00 0.00 0.00 0.01 0.37 0.38 0.06 0.18 0.12 16 8 0.02 -0.01 -0.01 -0.05 0.02 0.04 0.02 0.00 -0.10 17 8 -0.05 0.01 -0.01 -0.11 0.00 0.00 0.08 0.13 -0.16 18 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.12 -0.10 -0.06 19 8 0.00 0.00 0.02 0.03 -0.04 -0.08 0.08 -0.01 0.00 20 8 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.06 0.21 0.21 4 5 6 A A A Frequencies -- 137.4740 187.6447 212.2226 Red. masses -- 3.6861 1.1402 1.4256 Frc consts -- 0.0410 0.0237 0.0378 IR Inten -- 1.8147 0.1718 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.02 2 1 0.20 -0.04 -0.04 0.30 -0.35 0.34 0.05 -0.11 0.10 3 1 0.16 0.09 0.01 0.28 0.50 -0.15 0.03 0.05 0.03 4 1 0.08 0.04 0.01 -0.47 -0.12 -0.20 -0.07 -0.09 -0.04 5 6 0.04 -0.06 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 6 1 0.05 -0.08 -0.02 0.05 -0.01 0.00 -0.07 0.01 -0.02 7 6 0.02 -0.09 -0.04 -0.01 -0.02 0.02 0.00 0.02 -0.06 8 1 0.01 -0.03 -0.07 -0.02 -0.04 0.02 -0.03 0.01 -0.06 9 6 -0.02 0.02 0.09 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 -0.12 -0.10 0.23 -0.03 0.01 -0.03 0.00 -0.03 0.04 11 1 -0.06 0.18 0.18 -0.05 -0.03 -0.02 0.10 0.05 0.02 12 6 0.09 0.19 -0.06 0.00 0.03 -0.02 -0.03 -0.06 0.07 13 1 0.27 0.40 -0.29 0.01 0.01 0.00 0.18 0.24 -0.26 14 1 0.02 0.37 0.20 -0.02 0.06 -0.06 0.08 -0.04 0.61 15 1 0.08 -0.07 -0.18 0.04 0.06 -0.01 -0.39 -0.45 -0.08 16 8 0.00 -0.03 0.02 -0.01 0.02 -0.03 -0.02 -0.02 0.01 17 8 -0.05 -0.04 -0.03 0.00 0.00 0.00 -0.04 0.00 -0.02 18 1 -0.04 -0.01 -0.10 0.01 -0.03 0.04 0.05 -0.03 0.02 19 8 0.02 -0.17 -0.08 -0.01 0.02 0.04 0.03 0.06 -0.04 20 8 -0.20 0.15 0.11 0.02 -0.04 0.02 0.07 0.04 0.03 7 8 9 A A A Frequencies -- 225.2169 236.6403 261.2810 Red. masses -- 4.0908 3.0380 2.8616 Frc consts -- 0.1223 0.1002 0.1151 IR Inten -- 3.4510 0.2636 0.7200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.14 0.14 -0.11 0.09 0.22 0.02 0.03 2 1 -0.18 0.33 -0.38 0.07 0.00 -0.05 0.40 -0.04 -0.16 3 1 -0.14 -0.11 -0.22 0.01 -0.27 0.31 0.21 0.13 0.23 4 1 0.09 0.31 0.02 0.43 -0.13 0.13 0.35 0.09 0.10 5 6 0.00 -0.03 -0.01 0.04 0.00 -0.03 -0.04 -0.07 -0.05 6 1 0.14 -0.09 -0.03 0.07 0.07 0.04 -0.11 -0.11 -0.10 7 6 -0.03 -0.11 0.05 -0.02 -0.06 0.02 -0.04 0.01 -0.03 8 1 -0.12 -0.08 -0.01 -0.06 -0.15 0.09 0.02 0.02 -0.08 9 6 -0.06 -0.07 0.02 -0.04 -0.06 -0.09 -0.07 0.07 0.08 10 1 -0.10 -0.06 0.01 -0.07 0.04 -0.19 -0.07 -0.03 0.18 11 1 -0.11 -0.08 0.02 -0.10 -0.17 -0.14 -0.04 0.17 0.13 12 6 0.02 0.05 -0.01 0.05 0.07 -0.04 -0.15 -0.03 0.03 13 1 0.16 0.14 -0.12 0.28 0.20 -0.19 -0.36 -0.14 0.16 14 1 -0.03 0.17 0.13 0.01 0.22 0.21 -0.11 -0.16 -0.20 15 1 0.01 -0.06 -0.06 -0.05 -0.07 -0.10 -0.07 0.10 0.08 16 8 -0.05 0.06 -0.06 -0.01 0.08 -0.12 0.01 -0.13 0.01 17 8 -0.06 0.16 -0.13 0.02 -0.04 0.00 0.04 0.06 -0.13 18 1 0.08 -0.21 0.26 -0.12 0.10 0.13 0.03 -0.09 0.03 19 8 0.06 -0.07 0.08 -0.14 0.14 0.15 -0.04 0.07 0.00 20 8 0.15 -0.15 0.20 -0.03 -0.04 -0.01 0.04 0.00 0.05 10 11 12 A A A Frequencies -- 292.7316 322.5781 437.5576 Red. masses -- 3.3747 4.0341 1.7909 Frc consts -- 0.1704 0.2473 0.2020 IR Inten -- 3.7465 0.1443 22.5355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.05 -0.09 -0.03 0.00 0.07 0.05 2 1 0.05 0.07 -0.07 -0.07 -0.11 0.05 0.09 0.03 -0.03 3 1 0.05 0.18 -0.11 -0.04 -0.08 -0.07 -0.01 0.14 0.18 4 1 -0.13 0.22 0.06 -0.10 -0.13 -0.07 0.07 0.06 0.05 5 6 -0.02 -0.05 0.08 -0.03 -0.05 -0.04 -0.11 0.05 -0.01 6 1 -0.10 -0.14 0.00 -0.14 -0.10 -0.10 -0.15 0.06 -0.02 7 6 0.00 0.01 0.07 0.05 -0.02 -0.06 -0.06 0.07 -0.01 8 1 0.08 0.04 0.04 -0.14 -0.05 -0.16 0.03 0.11 0.01 9 6 -0.02 -0.04 -0.16 0.14 -0.07 0.10 0.05 -0.04 -0.01 10 1 0.02 0.17 -0.38 0.13 -0.21 0.24 0.09 -0.03 -0.02 11 1 -0.10 -0.29 -0.29 0.20 0.12 0.19 0.08 -0.04 -0.01 12 6 0.01 0.01 -0.02 0.23 0.00 -0.01 0.11 -0.01 -0.01 13 1 0.24 0.15 -0.18 0.19 -0.10 0.09 0.18 -0.02 -0.01 14 1 0.04 0.09 0.31 0.12 0.08 -0.24 0.05 0.07 -0.01 15 1 -0.20 -0.16 -0.08 0.46 0.13 0.03 0.16 0.00 -0.01 16 8 0.07 -0.17 0.16 -0.03 -0.10 0.12 -0.04 -0.02 -0.03 17 8 0.11 0.14 -0.05 -0.17 0.10 -0.12 0.05 -0.03 0.02 18 1 -0.08 0.12 -0.08 -0.10 0.18 0.11 0.31 -0.68 -0.43 19 8 -0.05 -0.01 0.06 -0.09 0.17 0.05 -0.06 0.01 -0.04 20 8 -0.09 -0.02 -0.09 0.01 0.03 -0.03 -0.01 -0.05 0.06 13 14 15 A A A Frequencies -- 462.0197 471.8895 585.0586 Red. masses -- 2.6959 2.2255 3.4508 Frc consts -- 0.3391 0.2920 0.6959 IR Inten -- 16.2551 33.3617 6.0792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 -0.10 -0.09 0.03 -0.04 -0.04 2 1 -0.05 -0.04 0.13 -0.14 -0.04 0.09 0.13 -0.10 -0.09 3 1 -0.03 -0.02 0.06 -0.01 -0.23 -0.16 0.02 0.03 0.10 4 1 0.01 -0.13 -0.07 0.02 -0.24 -0.21 0.10 -0.05 -0.03 5 6 0.00 0.10 -0.07 0.13 0.03 -0.06 -0.06 -0.04 -0.05 6 1 -0.11 0.13 -0.08 0.12 -0.01 -0.10 -0.03 -0.08 -0.06 7 6 -0.05 0.05 -0.11 0.03 0.01 -0.01 0.07 0.14 0.12 8 1 0.07 0.08 -0.05 -0.01 0.00 -0.08 0.00 0.14 0.02 9 6 0.02 0.00 -0.03 -0.01 0.05 -0.03 0.18 0.24 -0.04 10 1 0.00 -0.02 0.00 -0.02 0.10 -0.08 0.33 0.44 -0.27 11 1 0.06 0.03 -0.02 -0.05 -0.01 -0.06 0.11 -0.05 -0.19 12 6 0.02 0.00 -0.01 -0.07 0.02 0.00 0.05 -0.01 -0.01 13 1 0.05 -0.01 0.01 -0.12 0.02 0.00 -0.18 0.03 -0.03 14 1 0.01 0.02 -0.01 -0.01 -0.06 0.01 0.25 -0.29 0.02 15 1 0.03 0.03 0.01 -0.14 0.01 0.00 -0.14 -0.09 -0.03 16 8 0.08 0.00 0.06 0.10 0.05 0.12 -0.09 -0.02 -0.06 17 8 0.08 0.03 0.04 -0.07 0.04 0.01 -0.09 -0.02 -0.04 18 1 -0.45 0.30 0.69 0.28 -0.59 -0.42 -0.14 0.11 0.18 19 8 -0.11 -0.03 -0.13 -0.07 0.01 0.02 0.02 -0.09 0.08 20 8 -0.02 -0.12 0.15 -0.04 -0.04 0.05 -0.08 -0.09 0.06 16 17 18 A A A Frequencies -- 613.3643 698.7616 777.4569 Red. masses -- 4.4033 3.5218 1.6882 Frc consts -- 0.9760 1.0131 0.6012 IR Inten -- 3.7724 12.0067 5.8232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 0.17 0.02 -0.04 -0.02 0.04 -0.05 -0.03 2 1 -0.15 0.26 0.08 -0.02 0.05 -0.18 0.01 0.01 -0.12 3 1 0.00 0.10 -0.16 0.11 -0.06 -0.37 0.09 -0.07 -0.23 4 1 -0.27 0.37 0.30 -0.20 0.22 0.14 -0.09 0.10 0.07 5 6 0.13 -0.01 0.19 0.03 -0.18 0.13 0.04 -0.08 0.08 6 1 0.10 0.17 0.32 0.00 -0.11 0.18 0.06 -0.02 0.12 7 6 0.06 -0.03 -0.08 0.07 -0.12 -0.16 -0.04 0.05 0.02 8 1 -0.05 -0.06 -0.26 0.05 -0.07 0.03 0.07 0.09 -0.01 9 6 0.05 0.09 -0.03 0.07 0.11 -0.09 -0.01 -0.01 0.11 10 1 0.00 0.05 0.00 -0.03 -0.15 0.19 -0.06 0.37 -0.28 11 1 0.05 0.11 -0.02 0.11 0.40 0.07 0.06 -0.48 -0.15 12 6 -0.02 0.02 0.00 0.02 0.01 -0.01 0.01 -0.01 0.03 13 1 -0.12 0.00 0.03 -0.05 -0.10 0.11 -0.19 0.20 -0.17 14 1 0.08 -0.13 0.01 0.18 -0.22 0.05 -0.09 0.07 -0.16 15 1 -0.13 0.02 0.01 -0.23 0.10 0.07 0.32 -0.25 -0.14 16 8 0.15 -0.02 -0.05 -0.15 0.04 -0.04 -0.02 0.02 -0.01 17 8 -0.11 -0.19 -0.19 0.10 0.11 0.14 0.00 0.01 0.01 18 1 -0.05 -0.12 0.05 -0.03 -0.20 -0.01 -0.05 -0.05 0.07 19 8 -0.10 0.06 -0.01 -0.07 0.06 -0.04 -0.07 0.02 -0.09 20 8 -0.01 -0.05 0.05 -0.03 -0.03 0.03 0.05 0.03 0.00 19 20 21 A A A Frequencies -- 823.1630 899.3936 956.7754 Red. masses -- 2.0825 2.1777 3.0866 Frc consts -- 0.8314 1.0379 1.6648 IR Inten -- 12.1543 5.7703 48.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.05 0.08 0.09 0.04 0.02 -0.03 0.00 2 1 0.05 -0.03 -0.16 -0.40 0.26 0.59 -0.01 0.03 -0.09 3 1 0.11 -0.08 -0.24 -0.03 -0.31 -0.17 0.08 -0.03 -0.20 4 1 -0.04 0.07 0.03 -0.07 -0.26 -0.26 -0.08 0.09 0.07 5 6 0.06 -0.06 0.09 0.15 0.07 0.01 0.01 0.02 0.02 6 1 0.09 0.00 0.14 0.09 -0.16 -0.17 -0.16 0.12 0.07 7 6 -0.11 0.19 0.11 -0.02 0.03 0.01 0.04 0.09 -0.10 8 1 0.07 0.17 0.05 0.03 0.02 0.06 0.00 0.05 -0.08 9 6 -0.03 -0.04 -0.06 0.01 0.00 0.00 0.03 -0.07 -0.01 10 1 0.31 -0.28 0.16 0.02 -0.01 0.00 -0.02 -0.09 0.02 11 1 -0.09 0.29 0.12 0.03 0.01 0.00 0.42 -0.05 -0.04 12 6 0.00 -0.03 -0.03 -0.01 0.00 0.00 -0.12 0.00 0.05 13 1 0.43 -0.21 0.11 0.01 0.00 0.00 0.00 0.18 -0.14 14 1 -0.11 0.20 0.16 -0.03 0.03 0.00 -0.42 0.39 -0.13 15 1 -0.11 0.25 0.13 0.01 0.01 0.00 0.34 -0.08 -0.06 16 8 0.01 0.01 -0.01 -0.18 -0.10 -0.02 -0.01 -0.02 -0.02 17 8 -0.03 -0.03 -0.03 0.04 -0.01 -0.04 -0.01 0.01 0.02 18 1 -0.05 0.02 0.06 -0.01 0.02 0.01 -0.02 0.04 -0.06 19 8 -0.01 -0.01 -0.04 0.00 -0.01 0.00 0.20 0.11 0.04 20 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.17 -0.14 0.03 22 23 24 A A A Frequencies -- 989.8808 1024.0094 1051.4758 Red. masses -- 2.5412 8.5875 1.9266 Frc consts -- 1.4671 5.3055 1.2550 IR Inten -- 5.6983 14.6011 21.6075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.02 -0.07 -0.03 0.08 -0.08 0.00 2 1 0.04 -0.04 0.03 0.04 -0.03 -0.19 -0.05 0.10 -0.21 3 1 -0.08 0.10 0.22 0.07 -0.05 -0.19 0.21 -0.10 -0.48 4 1 0.06 0.00 0.02 -0.09 0.05 0.03 -0.22 0.17 0.13 5 6 0.01 -0.03 -0.03 -0.12 0.00 -0.02 -0.04 0.16 0.00 6 1 0.06 -0.12 -0.08 -0.27 0.17 0.07 -0.43 0.48 0.16 7 6 0.15 -0.02 0.01 0.07 -0.04 -0.03 0.02 0.00 -0.03 8 1 0.01 0.07 -0.09 0.26 0.08 0.21 -0.08 0.01 -0.05 9 6 0.15 -0.08 0.03 0.12 -0.05 -0.02 0.03 -0.04 0.00 10 1 0.54 -0.04 -0.06 0.12 -0.08 0.01 -0.01 -0.02 0.00 11 1 0.13 -0.16 -0.01 0.23 -0.05 -0.02 -0.01 -0.03 0.01 12 6 -0.20 0.06 -0.02 -0.11 0.06 0.01 -0.01 0.04 -0.01 13 1 0.14 0.02 0.00 -0.07 0.09 -0.03 -0.11 0.02 0.02 14 1 -0.39 0.39 0.08 -0.18 0.15 -0.03 0.06 -0.07 0.00 15 1 -0.10 0.26 0.06 -0.03 0.07 0.00 -0.11 0.02 0.00 16 8 0.00 -0.03 -0.05 -0.21 0.30 0.34 0.00 -0.08 -0.04 17 8 -0.03 0.04 0.05 0.23 -0.23 -0.31 -0.02 0.02 0.03 18 1 -0.02 -0.06 0.04 0.03 0.06 0.01 0.08 0.04 -0.03 19 8 -0.10 -0.04 -0.02 -0.05 -0.04 0.05 -0.04 -0.08 0.08 20 8 0.06 0.04 0.00 0.04 0.02 0.00 0.05 0.04 -0.01 25 26 27 A A A Frequencies -- 1083.8385 1095.0213 1122.9948 Red. masses -- 1.7544 2.1829 2.3376 Frc consts -- 1.2142 1.5422 1.7369 IR Inten -- 1.5200 1.9621 9.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.03 0.02 0.08 0.06 0.03 0.13 2 1 0.08 -0.09 -0.01 -0.17 0.16 0.11 -0.25 0.25 0.18 3 1 -0.06 0.06 0.16 0.05 -0.11 -0.20 0.08 -0.19 -0.29 4 1 0.13 -0.06 -0.06 -0.21 0.08 0.08 -0.33 0.11 0.12 5 6 0.03 0.00 0.04 -0.05 -0.07 -0.10 -0.08 -0.14 -0.15 6 1 0.16 -0.05 0.04 -0.16 -0.05 -0.12 -0.07 -0.23 -0.23 7 6 -0.09 0.03 -0.02 0.03 -0.02 -0.06 -0.08 0.05 0.06 8 1 -0.07 -0.10 0.08 0.02 -0.05 -0.04 -0.01 -0.23 0.25 9 6 0.04 0.02 -0.13 -0.09 0.16 0.00 0.07 -0.09 -0.03 10 1 -0.19 -0.19 0.12 0.11 0.18 -0.05 0.02 -0.15 0.04 11 1 0.59 0.29 -0.03 0.05 0.10 -0.05 0.14 0.01 0.02 12 6 -0.02 0.01 0.08 0.01 -0.16 0.01 -0.01 0.10 0.01 13 1 -0.20 0.23 -0.13 0.47 -0.11 -0.09 -0.31 0.12 0.02 14 1 -0.11 0.06 -0.20 -0.31 0.33 0.01 0.15 -0.16 -0.05 15 1 0.29 -0.21 -0.08 0.40 0.00 0.03 -0.16 -0.04 -0.04 16 8 0.02 -0.01 0.00 0.04 0.04 0.00 0.08 0.05 -0.01 17 8 -0.01 0.01 0.00 0.00 0.01 0.01 -0.02 0.02 0.01 18 1 0.04 0.01 0.00 0.04 0.01 -0.01 -0.02 -0.02 0.01 19 8 -0.06 -0.08 0.07 -0.03 -0.06 0.06 0.02 0.00 -0.03 20 8 0.05 0.04 -0.01 0.03 0.03 -0.01 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1171.5325 1186.0516 1235.6054 Red. masses -- 2.5948 1.9466 2.1998 Frc consts -- 2.0983 1.6134 1.9788 IR Inten -- 12.5300 0.6853 53.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.09 0.07 0.07 -0.06 0.03 -0.01 -0.02 2 1 0.08 -0.05 -0.21 -0.10 0.05 0.28 -0.02 0.02 0.00 3 1 0.04 0.26 0.08 -0.08 -0.22 0.01 0.02 -0.04 -0.04 4 1 -0.07 0.29 0.36 0.04 -0.25 -0.31 -0.02 -0.03 -0.05 5 6 0.16 -0.03 -0.13 -0.13 -0.08 0.09 -0.05 0.05 0.02 6 1 -0.03 -0.11 -0.24 -0.24 -0.09 0.06 -0.18 0.13 0.06 7 6 0.16 0.15 0.00 0.13 0.07 -0.03 0.16 -0.04 0.17 8 1 0.15 0.29 -0.12 0.12 0.51 -0.38 -0.10 -0.35 0.42 9 6 -0.09 -0.07 -0.04 -0.04 -0.06 -0.03 0.00 0.03 -0.10 10 1 -0.41 -0.15 0.08 -0.22 -0.11 0.05 0.00 -0.18 0.12 11 1 -0.25 0.08 0.05 -0.15 0.03 0.03 -0.41 0.22 0.05 12 6 0.04 0.00 0.03 0.02 0.01 0.02 -0.01 -0.04 0.10 13 1 -0.13 0.05 -0.02 -0.12 0.05 -0.01 -0.07 0.19 -0.13 14 1 0.05 -0.06 -0.07 0.03 -0.04 -0.06 -0.15 0.08 -0.16 15 1 0.04 -0.13 -0.03 0.00 -0.08 -0.02 0.29 -0.19 -0.03 16 8 -0.08 0.00 0.01 0.05 0.04 -0.03 0.00 -0.02 -0.01 17 8 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.02 18 1 0.01 -0.02 0.01 -0.02 0.02 0.05 -0.11 -0.12 0.06 19 8 -0.03 -0.03 0.03 -0.03 -0.02 0.04 -0.02 0.05 -0.12 20 8 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1275.0234 1310.7500 1356.0180 Red. masses -- 1.3788 1.2848 1.3222 Frc consts -- 1.3207 1.3006 1.4324 IR Inten -- 2.6588 10.1195 4.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 -0.03 0.02 -0.01 0.01 0.04 -0.02 2 1 -0.05 0.07 -0.08 0.06 -0.07 0.03 -0.06 0.04 0.13 3 1 0.07 0.00 -0.10 -0.04 0.02 0.04 -0.08 -0.03 0.16 4 1 -0.11 0.06 0.08 0.08 -0.01 -0.01 -0.05 0.01 -0.04 5 6 -0.04 0.05 -0.05 0.07 -0.03 0.02 -0.02 -0.08 -0.08 6 1 0.49 -0.01 0.02 -0.42 -0.04 -0.10 0.44 0.58 0.54 7 6 -0.03 -0.11 0.06 -0.06 0.00 -0.07 0.03 0.06 -0.06 8 1 0.12 0.55 -0.41 0.02 -0.10 -0.04 0.00 -0.17 0.13 9 6 -0.02 0.02 -0.05 -0.04 -0.01 -0.01 -0.04 -0.02 0.01 10 1 0.34 -0.09 0.01 0.72 -0.04 -0.07 0.18 -0.01 -0.02 11 1 -0.02 0.10 -0.01 -0.35 0.05 0.05 -0.09 -0.01 0.02 12 6 0.01 0.01 0.05 0.02 0.03 0.07 0.02 0.01 0.01 13 1 -0.08 0.10 -0.04 -0.16 0.13 -0.02 -0.07 0.02 0.01 14 1 0.01 -0.04 -0.10 0.04 -0.07 -0.12 0.02 -0.01 -0.03 15 1 0.10 -0.12 -0.03 0.07 -0.17 -0.04 -0.03 -0.05 -0.01 16 8 -0.01 -0.02 0.01 0.00 0.02 0.00 -0.02 -0.03 0.03 17 8 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.02 0.05 -0.01 0.03 0.02 -0.02 0.00 -0.03 0.00 19 8 0.01 0.03 -0.02 0.01 -0.01 0.03 0.00 -0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1386.7839 1391.7724 1426.4960 Red. masses -- 1.7178 1.4640 1.2399 Frc consts -- 1.9464 1.6709 1.4865 IR Inten -- 2.0790 8.7386 7.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 0.00 -0.03 -0.02 0.03 0.03 2 1 -0.10 0.00 0.22 -0.07 0.00 0.13 0.15 -0.06 -0.10 3 1 -0.07 0.06 0.24 -0.04 0.04 0.15 -0.02 -0.11 -0.15 4 1 0.00 0.14 0.06 -0.01 0.09 0.04 0.05 -0.13 -0.08 5 6 0.08 -0.08 -0.07 0.04 -0.03 -0.02 0.00 -0.01 -0.01 6 1 -0.45 0.40 0.21 -0.40 0.20 0.07 0.06 0.03 0.03 7 6 -0.11 -0.06 0.07 0.05 -0.04 0.10 0.00 0.01 -0.01 8 1 0.14 0.24 -0.24 0.06 0.08 -0.04 0.00 -0.01 0.01 9 6 0.14 0.02 -0.02 -0.13 0.01 0.00 0.03 -0.01 0.00 10 1 -0.35 0.03 0.03 0.22 -0.09 0.05 -0.06 0.00 0.00 11 1 -0.27 0.04 0.03 0.71 -0.08 -0.11 -0.11 0.01 0.02 12 6 -0.04 -0.02 0.01 0.00 0.04 -0.03 -0.11 0.07 0.01 13 1 0.08 0.05 -0.08 0.07 -0.13 0.13 0.50 -0.13 0.13 14 1 -0.07 0.03 0.01 0.16 -0.16 0.06 0.27 -0.46 0.04 15 1 0.09 0.09 0.04 0.01 -0.07 -0.08 0.47 -0.20 -0.20 16 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.05 -0.03 -0.05 -0.05 0.02 0.00 0.00 0.01 19 8 0.02 0.02 -0.01 0.00 0.02 -0.04 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1429.6382 1481.5148 1495.6759 Red. masses -- 1.3174 1.0797 1.0490 Frc consts -- 1.5864 1.3963 1.3826 IR Inten -- 11.4344 1.6506 6.7980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.09 0.00 0.00 0.00 -0.02 0.01 -0.04 2 1 0.46 -0.21 -0.25 0.04 -0.05 0.06 0.18 -0.37 0.53 3 1 -0.08 -0.33 -0.41 -0.02 -0.05 -0.03 -0.05 -0.25 -0.27 4 1 0.16 -0.35 -0.22 0.03 0.05 0.04 0.32 0.40 0.34 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.01 6 1 -0.11 0.19 0.10 -0.02 0.02 0.00 0.09 -0.04 -0.03 7 6 0.00 -0.02 0.04 0.01 -0.02 0.02 0.01 0.00 0.00 8 1 0.05 0.06 -0.05 0.01 0.01 0.00 -0.02 0.00 0.02 9 6 -0.01 0.01 0.00 -0.01 -0.07 0.01 0.00 0.01 0.00 10 1 -0.03 -0.02 0.03 -0.03 0.45 -0.50 0.00 -0.05 0.06 11 1 0.10 -0.02 -0.03 0.10 0.60 0.34 -0.01 -0.07 -0.04 12 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.16 0.04 -0.05 -0.03 -0.09 0.09 0.02 0.02 -0.02 14 1 -0.08 0.15 0.00 -0.04 0.06 0.02 0.01 -0.01 -0.02 15 1 -0.14 0.08 0.07 -0.02 -0.10 -0.05 0.00 0.01 0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 -0.02 -0.02 0.01 0.03 0.01 -0.02 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1503.4236 1504.6448 1512.6096 Red. masses -- 1.0493 1.0379 1.0564 Frc consts -- 1.3974 1.3844 1.4240 IR Inten -- 3.5714 9.3393 6.6909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.29 0.16 0.11 0.05 -0.03 -0.01 -0.01 0.01 0.00 3 1 0.30 0.48 -0.36 -0.05 -0.08 0.05 0.01 0.01 0.00 4 1 0.59 -0.19 -0.01 -0.09 0.04 0.01 0.01 0.00 0.00 5 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.07 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 8 1 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.03 0.00 10 1 0.01 -0.01 0.00 0.03 -0.06 0.04 0.07 0.05 -0.09 11 1 -0.01 0.01 0.00 -0.08 -0.01 -0.03 0.08 0.09 0.05 12 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.04 0.00 13 1 -0.08 -0.04 0.05 -0.46 -0.20 0.22 -0.06 0.39 -0.41 14 1 0.00 0.04 0.10 0.03 0.19 0.65 0.22 -0.29 0.20 15 1 0.06 -0.01 -0.02 0.44 -0.01 -0.10 0.26 0.57 0.26 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 -0.06 -0.06 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1563.4158 1762.9603 3032.6636 Red. masses -- 1.1314 1.0423 1.0668 Frc consts -- 1.6294 1.9086 5.7805 IR Inten -- 57.7586 10.5500 14.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.03 0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.05 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.05 -0.02 -0.01 -0.01 -0.03 0.04 7 6 0.02 0.01 0.01 0.00 0.02 0.03 0.00 0.00 0.00 8 1 0.04 -0.07 0.03 0.68 -0.56 -0.47 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.03 10 1 0.01 0.01 -0.02 -0.03 -0.01 0.01 0.08 0.65 0.66 11 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.03 0.14 -0.30 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 14 1 0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 0.01 15 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 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 0.62 0.69 -0.33 -0.03 -0.03 0.02 0.00 0.00 0.00 19 8 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.5417 3061.0339 3068.6239 Red. masses -- 1.0785 1.0414 1.0366 Frc consts -- 5.9482 5.7494 5.7509 IR Inten -- 19.6782 20.5543 9.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 2 1 0.07 0.08 0.03 -0.03 -0.03 -0.01 -0.36 -0.44 -0.17 3 1 -0.10 0.04 -0.03 0.03 -0.01 0.01 0.51 -0.22 0.17 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.33 -0.41 5 6 0.01 0.05 -0.06 0.00 -0.02 0.02 0.00 0.01 -0.01 6 1 -0.15 -0.56 0.71 0.05 0.20 -0.25 -0.02 -0.08 0.11 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 -0.05 0.00 0.03 0.03 0.00 -0.01 -0.01 11 1 -0.01 0.04 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 13 1 0.02 0.17 0.17 0.05 0.44 0.44 0.00 0.00 0.00 14 1 -0.15 -0.11 0.04 -0.43 -0.30 0.10 0.00 0.00 0.00 15 1 -0.02 0.07 -0.14 -0.05 0.20 -0.41 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3096.2224 3133.5278 3144.8937 Red. masses -- 1.0945 1.1025 1.1019 Frc consts -- 6.1820 6.3779 6.4211 IR Inten -- 8.2324 23.4428 8.9806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.02 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.56 0.21 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.57 -0.27 0.18 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.08 -0.11 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.07 0.08 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 -0.01 0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.03 0.22 0.20 0.01 0.07 0.07 0.00 0.00 0.00 11 1 0.07 -0.43 0.81 0.01 -0.03 0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.02 -0.05 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.06 -0.06 0.04 0.48 0.49 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.56 0.38 -0.14 0.00 0.00 0.00 15 1 -0.02 0.08 -0.16 0.01 -0.08 0.12 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.5058 3158.0581 3574.5130 Red. masses -- 1.1025 1.1033 1.0697 Frc consts -- 6.4435 6.4833 8.0530 IR Inten -- 13.9790 7.1751 56.6020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.07 -0.06 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.16 -0.18 -0.09 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.42 -0.17 0.12 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 -0.12 -0.51 0.65 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.02 -0.05 0.07 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.08 0.14 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.02 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.18 0.16 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.36 -0.24 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.11 -0.37 0.75 0.00 -0.01 0.01 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 0.68 -0.21 0.70 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 -0.04 0.01 -0.04 ------------------- - 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 -- 889.088881520.680861548.32008 X 0.99849 -0.03609 -0.04145 Y 0.02310 -0.40874 0.91236 Z 0.04987 0.91194 0.40729 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09742 0.05696 0.05594 Rotational constants (GHZ): 2.02988 1.18680 1.16561 1 imaginary frequencies ignored. Zero-point vibrational energy 422373.0 (Joules/Mol) 100.94957 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.77 158.02 197.79 269.98 305.34 (Kelvin) 324.04 340.47 375.92 421.17 464.12 629.55 664.74 678.94 841.77 882.49 1005.36 1118.59 1184.35 1294.03 1376.58 1424.22 1473.32 1512.84 1559.40 1575.49 1615.74 1685.57 1706.46 1777.76 1834.47 1885.87 1951.00 1995.27 2002.45 2052.41 2056.93 2131.57 2151.94 2163.09 2164.85 2176.31 2249.40 2536.50 4363.32 4401.99 4404.14 4415.06 4454.77 4508.44 4524.79 4531.43 4543.74 5142.92 Zero-point correction= 0.160873 (Hartree/Particle) Thermal correction to Energy= 0.171117 Thermal correction to Enthalpy= 0.172061 Thermal correction to Gibbs Free Energy= 0.125038 Sum of electronic and zero-point Energies= -497.651848 Sum of electronic and thermal Energies= -497.641604 Sum of electronic and thermal Enthalpies= -497.640660 Sum of electronic and thermal Free Energies= -497.687683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.377 37.110 98.969 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.128 Vibrational 105.600 31.148 27.850 Vibration 1 0.597 1.971 4.315 Vibration 2 0.606 1.941 3.272 Vibration 3 0.614 1.916 2.839 Vibration 4 0.632 1.857 2.251 Vibration 5 0.643 1.822 2.024 Vibration 6 0.650 1.803 1.917 Vibration 7 0.656 1.785 1.828 Vibration 8 0.669 1.744 1.653 Vibration 9 0.688 1.687 1.458 Vibration 10 0.708 1.630 1.297 Vibration 11 0.798 1.388 0.834 Vibration 12 0.820 1.334 0.760 Vibration 13 0.829 1.312 0.732 Vibration 14 0.942 1.064 0.476 Vibration 15 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.306770D-57 -57.513187 -132.429006 Total V=0 0.304282D+17 16.483276 37.954145 Vib (Bot) 0.480001D-71 -71.318758 -164.217509 Vib (Bot) 1 0.320101D+01 0.505288 1.163468 Vib (Bot) 2 0.186493D+01 0.270662 0.623223 Vib (Bot) 3 0.148008D+01 0.170286 0.392099 Vib (Bot) 4 0.106750D+01 0.028368 0.065320 Vib (Bot) 5 0.935049D+00 -0.029165 -0.067156 Vib (Bot) 6 0.876341D+00 -0.057327 -0.132000 Vib (Bot) 7 0.829864D+00 -0.080993 -0.186494 Vib (Bot) 8 0.742913D+00 -0.129062 -0.297176 Vib (Bot) 9 0.652295D+00 -0.185556 -0.427258 Vib (Bot) 10 0.581850D+00 -0.235189 -0.541543 Vib (Bot) 11 0.395849D+00 -0.402471 -0.926723 Vib (Bot) 12 0.367525D+00 -0.434713 -1.000965 Vib (Bot) 13 0.356875D+00 -0.447484 -1.030370 Vib (Bot) 14 0.259135D+00 -0.586473 -1.350404 Vib (Bot) 15 0.240092D+00 -0.619622 -1.426733 Vib (V=0) 0.476107D+03 2.677705 6.165643 Vib (V=0) 1 0.373983D+01 0.572852 1.319040 Vib (V=0) 2 0.243079D+01 0.385748 0.888217 Vib (V=0) 3 0.206226D+01 0.314343 0.723801 Vib (V=0) 4 0.167879D+01 0.224998 0.518076 Vib (V=0) 5 0.156034D+01 0.193219 0.444903 Vib (V=0) 6 0.150895D+01 0.178674 0.411412 Vib (V=0) 7 0.146885D+01 0.166978 0.384481 Vib (V=0) 8 0.139550D+01 0.144730 0.333253 Vib (V=0) 9 0.132188D+01 0.121193 0.279056 Vib (V=0) 10 0.126717D+01 0.102835 0.236786 Vib (V=0) 11 0.113773D+01 0.056038 0.129033 Vib (V=0) 12 0.112054D+01 0.049429 0.113814 Vib (V=0) 13 0.111430D+01 0.047001 0.108223 Vib (V=0) 14 0.106316D+01 0.026599 0.061247 Vib (V=0) 15 0.105466D+01 0.023111 0.053215 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.517927D+06 5.714268 13.157589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002704 -0.000000308 0.000000132 2 1 0.000000990 0.000000579 -0.000000102 3 1 0.000000946 0.000000967 -0.000000228 4 1 0.000000616 -0.000001275 0.000001128 5 6 -0.000002707 -0.000002110 -0.000002127 6 1 0.000001271 0.000001087 0.000000213 7 6 0.000000344 -0.000000253 0.000001348 8 1 -0.000000971 0.000001178 0.000000105 9 6 0.000000522 -0.000000637 0.000000079 10 1 0.000000664 -0.000000796 -0.000000037 11 1 0.000000077 -0.000001419 -0.000000062 12 6 -0.000000231 -0.000001313 0.000000623 13 1 -0.000000764 -0.000001198 -0.000000088 14 1 -0.000000038 -0.000001952 0.000000195 15 1 -0.000000470 -0.000001516 -0.000000193 16 8 -0.000004769 0.000005790 0.000003301 17 8 0.000005740 -0.000001948 -0.000002373 18 1 -0.000003569 0.000007299 0.000000989 19 8 0.000005360 0.000002004 -0.000004234 20 8 -0.000005715 -0.000004180 0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007299 RMS 0.000002348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011448 RMS 0.000002370 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 --- -0.08120 0.00137 0.00177 0.00231 0.00406 Eigenvalues --- 0.00689 0.01556 0.02696 0.03110 0.03487 Eigenvalues --- 0.03613 0.03830 0.04344 0.04497 0.04561 Eigenvalues --- 0.04574 0.05367 0.05931 0.06666 0.07180 Eigenvalues --- 0.07436 0.10159 0.10877 0.11348 0.12373 Eigenvalues --- 0.12587 0.14062 0.14439 0.15464 0.16226 Eigenvalues --- 0.16533 0.18236 0.20519 0.20709 0.22696 Eigenvalues --- 0.25481 0.27910 0.29052 0.29195 0.31484 Eigenvalues --- 0.31964 0.33048 0.33520 0.34007 0.34040 Eigenvalues --- 0.34184 0.34404 0.34528 0.34633 0.35025 Eigenvalues --- 0.35142 0.38353 0.45639 0.57700 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.76116 0.55835 0.14191 -0.11208 -0.11107 A19 A33 D12 D26 R6 1 0.09043 0.07157 0.06350 0.06054 -0.05841 Angle between quadratic step and forces= 70.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016429 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R2 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R3 2.05639 0.00000 0.00000 0.00001 0.00001 2.05639 R4 2.85290 0.00000 0.00000 0.00000 0.00000 2.85290 R5 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R6 2.93259 0.00000 0.00000 0.00000 0.00000 2.93259 R7 2.68763 0.00000 0.00000 -0.00001 -0.00001 2.68762 R8 2.48730 0.00000 0.00000 -0.00004 -0.00004 2.48727 R9 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R10 2.57255 0.00000 0.00000 0.00000 0.00000 2.57255 R11 2.44428 0.00000 0.00000 0.00001 0.00001 2.44429 R12 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R13 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R14 2.88159 0.00000 0.00000 -0.00001 -0.00001 2.88158 R15 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R16 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R17 2.05587 0.00000 0.00000 0.00000 0.00000 2.05586 R18 2.64289 0.00001 0.00000 0.00002 0.00002 2.64291 R19 1.84406 0.00000 0.00000 0.00001 0.00001 1.84407 R20 2.68765 0.00000 0.00000 0.00002 0.00002 2.68767 A1 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A2 1.89238 0.00000 0.00000 0.00000 0.00000 1.89238 A3 1.90756 0.00000 0.00000 0.00001 0.00001 1.90757 A4 1.90506 0.00000 0.00000 0.00000 0.00000 1.90505 A5 1.92056 0.00000 0.00000 0.00000 0.00000 1.92055 A6 1.94701 0.00000 0.00000 0.00000 0.00000 1.94702 A7 1.94935 0.00000 0.00000 0.00001 0.00001 1.94936 A8 2.03217 0.00000 0.00000 -0.00002 -0.00002 2.03214 A9 1.91902 0.00000 0.00000 -0.00001 -0.00001 1.91901 A10 1.85883 0.00000 0.00000 0.00001 0.00001 1.85885 A11 1.90005 0.00000 0.00000 0.00002 0.00002 1.90007 A12 1.79508 0.00000 0.00000 0.00001 0.00001 1.79508 A13 1.51706 0.00000 0.00000 0.00001 0.00001 1.51707 A14 2.05342 0.00000 0.00000 -0.00003 -0.00003 2.05339 A15 2.02872 0.00000 0.00000 -0.00001 -0.00001 2.02870 A16 1.99715 0.00000 0.00000 0.00002 0.00002 1.99717 A17 1.93337 0.00000 0.00000 -0.00002 -0.00002 1.93335 A18 1.90611 0.00000 0.00000 0.00003 0.00003 1.90614 A19 2.32926 0.00000 0.00000 0.00000 0.00000 2.32926 A20 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A21 1.86893 0.00000 0.00000 -0.00002 -0.00002 1.86891 A22 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A23 1.86211 0.00000 0.00000 0.00000 0.00000 1.86211 A24 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A25 1.92248 0.00000 0.00000 0.00000 0.00000 1.92249 A26 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A27 1.92493 0.00000 0.00000 -0.00001 -0.00001 1.92493 A28 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A29 1.88778 0.00000 0.00000 0.00000 0.00000 1.88778 A30 1.88585 0.00000 0.00000 0.00000 0.00000 1.88585 A31 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A32 1.81764 0.00000 0.00000 -0.00001 -0.00001 1.81764 A33 1.62034 0.00000 0.00000 0.00001 0.00001 1.62034 A34 1.99491 -0.00001 0.00000 -0.00003 -0.00003 1.99488 A35 1.83448 0.00000 0.00000 -0.00002 -0.00002 1.83446 D1 -1.01487 0.00000 0.00000 0.00012 0.00012 -1.01475 D2 1.12536 0.00000 0.00000 0.00012 0.00012 1.12547 D3 -3.12618 0.00000 0.00000 0.00010 0.00010 -3.12608 D4 1.05867 0.00000 0.00000 0.00012 0.00012 1.05879 D5 -3.08429 0.00000 0.00000 0.00012 0.00012 -3.08417 D6 -1.05264 0.00000 0.00000 0.00010 0.00010 -1.05254 D7 -3.10737 0.00000 0.00000 0.00011 0.00011 -3.10726 D8 -0.96715 0.00000 0.00000 0.00012 0.00012 -0.96703 D9 1.06450 0.00000 0.00000 0.00010 0.00010 1.06459 D10 2.66718 0.00000 0.00000 -0.00004 -0.00004 2.66714 D11 -1.59031 0.00000 0.00000 -0.00001 -0.00001 -1.59032 D12 0.71793 0.00000 0.00000 -0.00002 -0.00002 0.71791 D13 -1.42923 0.00000 0.00000 -0.00004 -0.00004 -1.42927 D14 0.59647 0.00000 0.00000 -0.00001 -0.00001 0.59645 D15 2.90471 0.00000 0.00000 -0.00002 -0.00002 2.90469 D16 0.56784 0.00000 0.00000 -0.00001 -0.00001 0.56783 D17 2.59354 0.00000 0.00000 0.00001 0.00001 2.59355 D18 -1.38140 0.00000 0.00000 0.00000 0.00000 -1.38140 D19 -2.98567 0.00000 0.00000 0.00006 0.00006 -2.98561 D20 1.15684 0.00000 0.00000 0.00005 0.00005 1.15689 D21 -0.81009 0.00000 0.00000 0.00003 0.00003 -0.81007 D22 -0.22402 0.00000 0.00000 0.00002 0.00002 -0.22401 D23 -2.30238 0.00000 0.00000 0.00004 0.00004 -2.30234 D24 1.81701 0.00000 0.00000 0.00000 0.00000 1.81702 D25 1.21722 0.00000 0.00000 -0.00026 -0.00026 1.21696 D26 -0.79046 0.00000 0.00000 -0.00024 -0.00024 -0.79071 D27 -2.91716 0.00000 0.00000 -0.00024 -0.00024 -2.91740 D28 2.96025 0.00000 0.00000 -0.00025 -0.00025 2.96001 D29 0.95257 0.00000 0.00000 -0.00023 -0.00023 0.95234 D30 -1.17412 0.00000 0.00000 -0.00023 -0.00023 -1.17435 D31 -1.14465 0.00000 0.00000 -0.00024 -0.00024 -1.14489 D32 3.13085 0.00000 0.00000 -0.00022 -0.00022 3.13063 D33 1.00416 0.00000 0.00000 -0.00022 -0.00022 1.00394 D34 0.91229 -0.00001 0.00000 0.00002 0.00002 0.91231 D35 -0.78174 -0.00001 0.00000 0.00002 0.00002 -0.78172 D36 -2.99677 -0.00001 0.00000 -0.00001 -0.00001 -2.99678 D37 -0.23602 0.00000 0.00000 0.00000 0.00000 -0.23602 D38 1.00961 0.00000 0.00000 -0.00002 -0.00002 1.00959 D39 3.09805 0.00000 0.00000 -0.00002 -0.00002 3.09803 D40 -1.08710 0.00000 0.00000 -0.00002 -0.00002 -1.08712 D41 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D42 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D43 1.05071 0.00000 0.00000 -0.00001 -0.00001 1.05070 D44 -1.08704 0.00000 0.00000 -0.00001 -0.00001 -1.08705 D45 1.00140 0.00000 0.00000 -0.00001 -0.00001 1.00139 D46 3.09943 0.00000 0.00000 -0.00001 -0.00001 3.09942 D47 0.60728 0.00000 0.00000 -0.00001 -0.00001 0.60727 D48 -0.20703 -0.00001 0.00000 -0.00052 -0.00052 -0.20755 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.818656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5097 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5519 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5047 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3613 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2935 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9758 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4222 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3006 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4253 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2952 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1518 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0398 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5556 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6894 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.4346 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.9518 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5034 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.865 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8502 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.9211 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6523 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.2369 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4283 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.7737 -DE/DX = 0.0 ! ! A18 A(9,7,19) 109.212 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.4567 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9403 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.0818 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.6192 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6912 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0868 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1503 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.6862 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2905 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.2286 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1619 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0511 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3207 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1434 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.8385 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.2998 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.108 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.1477 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 64.4781 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.1171 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.6574 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -176.7167 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.312 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.0394 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -55.4136 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.9911 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.8179 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -91.1181 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 41.1346 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -81.8889 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.175 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 166.4277 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.5348 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 148.5988 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -79.1485 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.066 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.282 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.4149 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.8356 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -131.9164 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 104.1072 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 69.7414 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -45.2903 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -167.1409 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 169.6099 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 54.5783 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -67.2723 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -65.5836 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 179.3847 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 57.5341 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 52.2703 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -44.7902 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -171.702 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.5228 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.8467 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.5053 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.2862 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.666 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.0073 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.2012 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.2827 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.3759 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.5844 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.7946 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 18 hours 47 minutes 9.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:15:21 2017.