Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373221/Gau-2408018.inp" -scrdir="/scratch/webmo-1704971/373221/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2408019. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 O 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51746 B2 1.51871 B3 1.52094 B4 1.51177 B5 1.34779 B6 1.44919 B7 1.51377 B8 1.09275 B9 1.09443 B10 1.09143 B11 1.09394 B12 1.09169 B13 1.20974 B14 1.09389 B15 1.09234 B16 1.09265 B17 1.09758 B18 1.21456 B19 1.1021 B20 1.11935 B21 1.11989 A1 116.16677 A2 113.56268 A3 112.6641 A4 110.83003 A5 116.25009 A6 107.58188 A7 109.53698 A8 111.13384 A9 111.05462 A10 112.1687 A11 112.09108 A12 125.55534 A13 111.18793 A14 110.93549 A15 110.52258 A16 111.12548 A17 121.79383 A18 109.0508 A19 109.44255 A20 111.01159 D1 175.3666 D2 177.75711 D3 178.62501 D4 179.64375 D5 -179.77239 D6 179.91098 D7 -60.31301 D8 60.46344 D9 60.53619 D10 -60.86956 D11 -1.74238 D12 -60.26682 D13 56.07754 D14 56.01722 D15 -59.47523 D16 -179.89877 D17 171.47503 D18 -68.36748 D19 49.45035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 estimate D2E/DX2 ! ! R2 R(1,20) 1.1021 estimate D2E/DX2 ! ! R3 R(1,21) 1.1194 estimate D2E/DX2 ! ! R4 R(1,22) 1.1199 estimate D2E/DX2 ! ! R5 R(2,3) 1.5187 estimate D2E/DX2 ! ! R6 R(2,19) 1.2146 estimate D2E/DX2 ! ! R7 R(3,4) 1.5209 estimate D2E/DX2 ! ! R8 R(3,17) 1.0926 estimate D2E/DX2 ! ! R9 R(3,18) 1.0976 estimate D2E/DX2 ! ! R10 R(4,5) 1.5118 estimate D2E/DX2 ! ! R11 R(4,15) 1.0939 estimate D2E/DX2 ! ! R12 R(4,16) 1.0923 estimate D2E/DX2 ! ! R13 R(5,6) 1.3478 estimate D2E/DX2 ! ! R14 R(5,14) 1.2097 estimate D2E/DX2 ! ! R15 R(6,7) 1.4492 estimate D2E/DX2 ! ! R16 R(7,8) 1.5138 estimate D2E/DX2 ! ! R17 R(7,12) 1.0939 estimate D2E/DX2 ! ! R18 R(7,13) 1.0917 estimate D2E/DX2 ! ! R19 R(8,9) 1.0927 estimate D2E/DX2 ! ! R20 R(8,10) 1.0944 estimate D2E/DX2 ! ! R21 R(8,11) 1.0914 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.0508 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4426 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.0116 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.8243 estimate D2E/DX2 ! ! A5 A(20,1,22) 110.541 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.9443 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.1668 estimate D2E/DX2 ! ! A8 A(1,2,19) 121.7938 estimate D2E/DX2 ! ! A9 A(3,2,19) 122.0393 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.5627 estimate D2E/DX2 ! ! A11 A(2,3,17) 108.147 estimate D2E/DX2 ! ! A12 A(2,3,18) 108.5837 estimate D2E/DX2 ! ! A13 A(4,3,17) 110.5226 estimate D2E/DX2 ! ! A14 A(4,3,18) 111.1255 estimate D2E/DX2 ! ! A15 A(17,3,18) 104.456 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.6641 estimate D2E/DX2 ! ! A17 A(3,4,15) 111.1879 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.9355 estimate D2E/DX2 ! ! A19 A(5,4,15) 108.4435 estimate D2E/DX2 ! ! A20 A(5,4,16) 108.3571 estimate D2E/DX2 ! ! A21 A(15,4,16) 104.9103 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.83 estimate D2E/DX2 ! ! A23 A(4,5,14) 125.5553 estimate D2E/DX2 ! ! A24 A(6,5,14) 123.6136 estimate D2E/DX2 ! ! A25 A(5,6,7) 116.2501 estimate D2E/DX2 ! ! A26 A(6,7,8) 107.5819 estimate D2E/DX2 ! ! A27 A(6,7,12) 108.606 estimate D2E/DX2 ! ! A28 A(6,7,13) 108.5171 estimate D2E/DX2 ! ! A29 A(8,7,12) 112.1687 estimate D2E/DX2 ! ! A30 A(8,7,13) 112.0911 estimate D2E/DX2 ! ! A31 A(12,7,13) 107.7725 estimate D2E/DX2 ! ! A32 A(7,8,9) 109.537 estimate D2E/DX2 ! ! A33 A(7,8,10) 111.1338 estimate D2E/DX2 ! ! A34 A(7,8,11) 111.0546 estimate D2E/DX2 ! ! A35 A(9,8,10) 108.4192 estimate D2E/DX2 ! ! A36 A(9,8,11) 108.1948 estimate D2E/DX2 ! ! A37 A(10,8,11) 108.414 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 171.475 estimate D2E/DX2 ! ! D2 D(20,1,2,19) -8.4237 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -68.3675 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 111.7338 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 49.4504 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -130.4484 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.3666 estimate D2E/DX2 ! ! D8 D(1,2,3,17) -61.5798 estimate D2E/DX2 ! ! D9 D(1,2,3,18) 51.2101 estimate D2E/DX2 ! ! D10 D(19,2,3,4) -4.7349 estimate D2E/DX2 ! ! D11 D(19,2,3,17) 118.3187 estimate D2E/DX2 ! ! D12 D(19,2,3,18) -128.8914 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 177.7571 estimate D2E/DX2 ! ! D14 D(2,3,4,15) -60.2668 estimate D2E/DX2 ! ! D15 D(2,3,4,16) 56.0775 estimate D2E/DX2 ! ! D16 D(17,3,4,5) 56.0172 estimate D2E/DX2 ! ! D17 D(17,3,4,15) 177.9933 estimate D2E/DX2 ! ! D18 D(17,3,4,16) -65.6623 estimate D2E/DX2 ! ! D19 D(18,3,4,5) -59.4752 estimate D2E/DX2 ! ! D20 D(18,3,4,15) 62.5008 estimate D2E/DX2 ! ! D21 D(18,3,4,16) 178.8452 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 178.625 estimate D2E/DX2 ! ! D23 D(3,4,5,14) -1.7424 estimate D2E/DX2 ! ! D24 D(15,4,5,6) 55.111 estimate D2E/DX2 ! ! D25 D(15,4,5,14) -125.2564 estimate D2E/DX2 ! ! D26 D(16,4,5,6) -58.2451 estimate D2E/DX2 ! ! D27 D(16,4,5,14) 121.3875 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 179.6438 estimate D2E/DX2 ! ! D29 D(14,5,6,7) 0.0027 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -179.7724 estimate D2E/DX2 ! ! D31 D(5,6,7,12) -58.1493 estimate D2E/DX2 ! ! D32 D(5,6,7,13) 58.7492 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 179.911 estimate D2E/DX2 ! ! D34 D(6,7,8,10) -60.313 estimate D2E/DX2 ! ! D35 D(6,7,8,11) 60.4634 estimate D2E/DX2 ! ! D36 D(12,7,8,9) 60.5362 estimate D2E/DX2 ! ! D37 D(12,7,8,10) -179.6878 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -58.9113 estimate D2E/DX2 ! ! D39 D(13,7,8,9) -60.8696 estimate D2E/DX2 ! ! D40 D(13,7,8,10) 58.9065 estimate D2E/DX2 ! ! D41 D(13,7,8,11) 179.6829 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 109 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.517460 3 6 0 1.363065 0.000000 2.187189 4 6 0 1.295971 0.112618 3.702471 5 6 0 2.660053 0.056320 4.351759 6 8 0 2.560065 0.189172 5.689248 7 6 0 3.803263 0.143806 6.432590 8 6 0 3.465163 0.304682 7.899325 9 1 0 4.383026 0.273433 8.491482 10 1 0 2.965216 1.260082 8.086539 11 1 0 2.811310 -0.499452 8.241485 12 1 0 4.299243 -0.808973 6.225403 13 1 0 4.452841 0.943193 6.070919 14 8 0 3.710224 -0.093877 3.770331 15 1 0 0.805040 1.040997 4.008575 16 1 0 0.680155 -0.683906 4.126170 17 1 0 1.886419 -0.913166 1.893742 18 1 0 1.964416 0.810902 1.756490 19 8 0 -1.032309 -0.001824 2.157365 20 1 0 -1.030228 -0.154428 -0.359733 21 1 0 0.389121 0.981179 -0.372590 22 1 0 0.679639 -0.794360 -0.401544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517460 0.000000 3 C 2.577158 1.518712 0.000000 4 C 3.924349 2.542931 1.520941 0.000000 5 C 5.100672 3.887455 2.524026 1.511774 0.000000 6 O 6.241575 4.898320 3.705808 2.356073 1.347785 7 C 7.474203 6.216430 4.898844 3.706891 2.375804 8 C 8.631310 7.268314 6.094271 4.728199 3.646246 9 H 9.559862 8.241522 6.995644 5.700035 4.489219 10 H 8.704736 7.316633 6.241556 4.829400 3.935829 11 H 8.722097 7.305164 6.245107 4.824264 3.932140 12 H 7.608782 6.426714 5.057939 4.029163 2.635568 13 H 7.587718 6.438276 5.051701 4.033017 2.637451 14 O 5.290555 4.341659 2.832720 2.424017 1.209742 15 H 4.219057 2.817343 2.170833 1.093893 2.128012 16 H 4.237407 2.781314 2.166505 1.092337 2.125752 17 H 2.824661 2.129328 1.092649 2.161564 2.753227 18 H 2.757127 2.138604 1.097582 2.172846 2.790829 19 O 2.391629 1.214555 2.395561 2.796665 4.295611 20 H 1.102101 2.146874 3.498359 4.688711 5.988384 21 H 1.119353 2.164813 2.909252 4.264141 5.322778 22 H 1.119891 2.185290 2.792780 4.247990 5.219156 6 7 8 9 10 6 O 0.000000 7 C 1.449192 0.000000 8 C 2.391022 1.513772 0.000000 9 H 3.344070 2.142887 1.092749 0.000000 10 H 2.656690 2.164242 1.094433 1.774159 0.000000 11 H 2.655417 2.160984 1.091434 1.769221 1.773035 12 H 2.075691 1.093942 2.176679 2.512715 3.086169 13 H 2.072878 1.091686 2.173999 2.512485 2.525109 14 O 2.255044 2.674467 4.155417 4.782975 4.584528 15 H 2.574952 3.958553 4.770361 5.786847 4.619973 16 H 2.596062 3.969696 4.792731 5.803766 4.968412 17 H 4.009341 5.039109 6.327923 7.153408 6.651131 18 H 4.025908 5.068756 6.343731 7.176257 6.424398 19 O 5.041411 6.456122 7.300089 8.338025 7.261385 20 H 7.042616 8.341896 9.414423 10.384142 9.450075 21 H 6.487384 7.659506 8.851229 9.748023 8.847085 22 H 6.449891 7.572488 8.824481 9.692326 9.027301 11 12 13 14 15 11 H 0.000000 12 H 2.524744 0.000000 13 H 3.080131 1.765657 0.000000 14 O 4.578619 2.624059 2.630532 0.000000 15 H 4.931087 4.532788 4.191572 3.128065 0.000000 16 H 4.638066 4.185716 4.545620 3.107423 1.733411 17 H 6.428096 4.959422 5.242270 2.742095 3.075817 18 H 6.670038 5.295904 4.982375 2.814609 2.543420 19 O 7.213705 6.754692 6.804104 5.010165 2.808969 20 H 9.426420 8.496806 8.521860 6.287526 4.886652 21 H 9.069815 7.875735 7.618009 5.417496 4.401269 22 H 8.906904 7.551038 7.690834 5.203813 4.778432 16 17 18 19 20 16 H 0.000000 17 H 2.547817 0.000000 18 H 3.082071 1.731280 0.000000 19 O 2.697028 3.069041 3.130749 0.000000 20 H 4.830019 3.763066 3.791854 2.521721 0.000000 21 H 4.805835 3.311602 2.653965 3.063891 1.817779 22 H 4.529062 2.595915 2.980710 3.179135 1.826173 21 22 21 H 0.000000 22 H 1.799383 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.193550 0.486488 0.082823 2 6 0 -2.909625 -0.316792 -0.011840 3 6 0 -1.617544 0.481140 0.005939 4 6 0 -0.367835 -0.385617 0.020771 5 6 0 0.905824 0.427946 -0.016265 6 8 0 1.988197 -0.373926 0.028396 7 6 0 3.277424 0.286876 -0.008888 8 6 0 4.343258 -0.786703 0.045249 9 1 0 5.331844 -0.321928 0.017256 10 1 0 4.263883 -1.375548 0.964349 11 1 0 4.260967 -1.464229 -0.806465 12 1 0 3.337867 0.882755 -0.924303 13 1 0 3.340791 0.971449 0.839122 14 8 0 0.968329 1.634180 -0.083867 15 1 0 -0.342619 -1.027879 0.905907 16 1 0 -0.360667 -1.074681 -0.826779 17 1 0 -1.614345 1.143047 -0.863400 18 1 0 -1.637908 1.160671 0.867630 19 8 0 -2.917647 -1.528212 -0.098684 20 1 0 -5.050779 -0.183297 -0.093730 21 1 0 -4.272652 0.943870 1.101399 22 1 0 -4.195118 1.329418 -0.654483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1116400 0.4641293 0.4228083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 520.5196913584 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.18D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.826076104 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17198 -19.12118 -19.11647 -10.30533 -10.27006 Alpha occ. eigenvalues -- -10.23353 -10.18991 -10.18849 -10.18713 -10.17388 Alpha occ. eigenvalues -- -1.11201 -1.05386 -1.02604 -0.81441 -0.78353 Alpha occ. eigenvalues -- -0.75195 -0.69030 -0.63597 -0.57476 -0.53811 Alpha occ. eigenvalues -- -0.51147 -0.50907 -0.48489 -0.48105 -0.46229 Alpha occ. eigenvalues -- -0.44774 -0.44712 -0.41578 -0.41241 -0.40677 Alpha occ. eigenvalues -- -0.39174 -0.37962 -0.37884 -0.36329 -0.36087 Alpha occ. eigenvalues -- -0.35714 -0.31304 -0.28689 -0.26208 Alpha virt. eigenvalues -- -0.03064 -0.00431 -0.00172 0.00558 0.02240 Alpha virt. eigenvalues -- 0.02871 0.03096 0.03895 0.04415 0.04705 Alpha virt. eigenvalues -- 0.06144 0.06412 0.06862 0.07418 0.07588 Alpha virt. eigenvalues -- 0.07779 0.09087 0.09265 0.10082 0.11492 Alpha virt. eigenvalues -- 0.11921 0.12164 0.12346 0.14062 0.14716 Alpha virt. eigenvalues -- 0.15242 0.15324 0.16666 0.16734 0.18248 Alpha virt. eigenvalues -- 0.18597 0.18811 0.19349 0.19687 0.20052 Alpha virt. eigenvalues -- 0.20804 0.21634 0.22358 0.23152 0.23586 Alpha virt. eigenvalues -- 0.23849 0.24272 0.24711 0.25577 0.26064 Alpha virt. eigenvalues -- 0.26595 0.27515 0.28925 0.29169 0.29469 Alpha virt. eigenvalues -- 0.30444 0.30955 0.31294 0.32084 0.33636 Alpha virt. eigenvalues -- 0.34267 0.35770 0.37322 0.38823 0.39347 Alpha virt. eigenvalues -- 0.39920 0.40220 0.41826 0.42449 0.43515 Alpha virt. eigenvalues -- 0.44761 0.46460 0.47881 0.47967 0.49110 Alpha virt. eigenvalues -- 0.51628 0.51989 0.52573 0.53163 0.54359 Alpha virt. eigenvalues -- 0.55094 0.57226 0.58394 0.58774 0.58869 Alpha virt. eigenvalues -- 0.59657 0.60737 0.61346 0.62569 0.62804 Alpha virt. eigenvalues -- 0.63268 0.64919 0.65441 0.67036 0.67601 Alpha virt. eigenvalues -- 0.68743 0.69517 0.70191 0.71135 0.72263 Alpha virt. eigenvalues -- 0.72949 0.75157 0.76870 0.77610 0.79244 Alpha virt. eigenvalues -- 0.79969 0.83634 0.83906 0.86540 0.89212 Alpha virt. eigenvalues -- 0.90988 0.91315 0.91737 0.92806 0.94663 Alpha virt. eigenvalues -- 0.96171 0.97606 1.00331 1.01431 1.03712 Alpha virt. eigenvalues -- 1.06555 1.07580 1.08919 1.09898 1.10202 Alpha virt. eigenvalues -- 1.11223 1.11602 1.13634 1.14148 1.15412 Alpha virt. eigenvalues -- 1.17579 1.19110 1.19451 1.21541 1.21947 Alpha virt. eigenvalues -- 1.22958 1.24640 1.25180 1.26541 1.28772 Alpha virt. eigenvalues -- 1.29683 1.30446 1.31612 1.33598 1.37376 Alpha virt. eigenvalues -- 1.38951 1.42415 1.43444 1.44746 1.44877 Alpha virt. eigenvalues -- 1.50088 1.53725 1.54993 1.57196 1.58510 Alpha virt. eigenvalues -- 1.60611 1.61879 1.66761 1.67897 1.70147 Alpha virt. eigenvalues -- 1.70677 1.71408 1.74412 1.76400 1.76630 Alpha virt. eigenvalues -- 1.77779 1.80908 1.81911 1.87764 1.89267 Alpha virt. eigenvalues -- 1.92097 1.92715 1.94968 2.01333 2.03832 Alpha virt. eigenvalues -- 2.06060 2.07089 2.12020 2.12155 2.13043 Alpha virt. eigenvalues -- 2.15652 2.19424 2.20661 2.21416 2.22481 Alpha virt. eigenvalues -- 2.25243 2.25876 2.27390 2.28703 2.30195 Alpha virt. eigenvalues -- 2.30978 2.31569 2.32761 2.37227 2.38396 Alpha virt. eigenvalues -- 2.39586 2.43159 2.45077 2.46461 2.47983 Alpha virt. eigenvalues -- 2.49826 2.52268 2.54021 2.58322 2.59996 Alpha virt. eigenvalues -- 2.63185 2.65214 2.66952 2.67278 2.68518 Alpha virt. eigenvalues -- 2.70366 2.74762 2.80347 2.80818 2.85549 Alpha virt. eigenvalues -- 2.86756 2.88081 2.88895 2.90142 2.94266 Alpha virt. eigenvalues -- 2.96567 3.06680 3.14776 3.17564 3.18375 Alpha virt. eigenvalues -- 3.19489 3.23332 3.25312 3.26760 3.27655 Alpha virt. eigenvalues -- 3.30215 3.31026 3.34403 3.35753 3.36389 Alpha virt. eigenvalues -- 3.38227 3.38903 3.41572 3.42633 3.45674 Alpha virt. eigenvalues -- 3.46399 3.47022 3.50182 3.52375 3.53383 Alpha virt. eigenvalues -- 3.54020 3.54411 3.55557 3.56228 3.59665 Alpha virt. eigenvalues -- 3.61058 3.64430 3.64993 3.67674 3.69121 Alpha virt. eigenvalues -- 3.74487 3.78745 3.80151 3.87704 3.95403 Alpha virt. eigenvalues -- 3.97255 4.08563 4.12563 4.19395 4.20840 Alpha virt. eigenvalues -- 4.21508 4.21912 4.22447 4.22939 4.24083 Alpha virt. eigenvalues -- 4.35514 4.48024 4.49566 4.61098 5.00964 Alpha virt. eigenvalues -- 5.06672 5.08792 5.30056 5.33923 5.42236 Alpha virt. eigenvalues -- 5.77795 5.98346 6.09659 6.78186 6.81944 Alpha virt. eigenvalues -- 6.86690 6.89774 6.94408 7.00787 7.03339 Alpha virt. eigenvalues -- 7.05960 7.12943 7.21873 7.22484 7.24865 Alpha virt. eigenvalues -- 7.26184 7.44871 7.50535 23.88736 23.90863 Alpha virt. eigenvalues -- 23.95468 23.96264 24.01427 24.10773 24.17121 Alpha virt. eigenvalues -- 49.99342 50.00215 50.01260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.825027 -0.204554 0.091263 -0.272689 0.006502 0.000031 2 C -0.204554 5.512811 -0.276860 0.502373 -0.178454 0.003508 3 C 0.091263 -0.276860 6.192208 -0.949401 0.421428 0.013236 4 C -0.272689 0.502373 -0.949401 7.952336 -1.570742 -0.057542 5 C 0.006502 -0.178454 0.421428 -1.570742 6.413676 0.155600 6 O 0.000031 0.003508 0.013236 -0.057542 0.155600 8.373552 7 C -0.000217 -0.001412 -0.044350 -0.086797 -0.120901 0.108842 8 C 0.000274 0.001172 0.007845 -0.068948 0.114147 -0.052893 9 H 0.000000 0.000002 0.000094 0.001236 0.005751 0.011329 10 H -0.000003 -0.000029 -0.000615 -0.000265 -0.006160 -0.001210 11 H -0.000001 0.000005 -0.000576 0.000588 -0.006494 -0.001282 12 H 0.000007 -0.000132 -0.002943 0.002929 -0.017382 -0.037102 13 H -0.000017 0.000063 -0.003054 0.001137 -0.013856 -0.037677 14 O 0.000670 0.025753 -0.064126 0.198198 0.237603 -0.064633 15 H 0.001398 0.009597 -0.090400 0.477819 -0.053716 0.003319 16 H 0.003701 0.000452 -0.073908 0.455708 -0.041522 0.003657 17 H -0.017950 -0.030831 0.411605 -0.078137 0.051118 0.000202 18 H 0.020875 -0.084723 0.472283 -0.102224 0.030355 0.000203 19 O -0.057406 0.345785 0.056683 -0.178421 0.079625 -0.000801 20 H 0.444070 -0.079195 0.010443 -0.001884 0.001016 -0.000000 21 H 0.370421 -0.013943 0.000075 0.000153 0.001513 0.000003 22 H 0.364643 -0.014945 -0.001436 0.009487 -0.000505 0.000005 7 8 9 10 11 12 1 C -0.000217 0.000274 0.000000 -0.000003 -0.000001 0.000007 2 C -0.001412 0.001172 0.000002 -0.000029 0.000005 -0.000132 3 C -0.044350 0.007845 0.000094 -0.000615 -0.000576 -0.002943 4 C -0.086797 -0.068948 0.001236 -0.000265 0.000588 0.002929 5 C -0.120901 0.114147 0.005751 -0.006160 -0.006494 -0.017382 6 O 0.108842 -0.052893 0.011329 -0.001210 -0.001282 -0.037102 7 C 5.217654 0.041886 -0.054794 -0.029816 -0.029227 0.442971 8 C 0.041886 5.258804 0.413608 0.416350 0.415211 -0.035973 9 H -0.054794 0.413608 0.554922 -0.026957 -0.027202 -0.003200 10 H -0.029816 0.416350 -0.026957 0.556359 -0.031544 0.006802 11 H -0.029227 0.415211 -0.027202 -0.031544 0.556204 -0.007356 12 H 0.442971 -0.035973 -0.003200 0.006802 -0.007356 0.565571 13 H 0.440522 -0.035258 -0.003233 -0.007387 0.006858 -0.042981 14 O -0.070262 0.009530 0.000440 -0.000183 -0.000167 -0.000300 15 H 0.001973 -0.000731 0.000001 -0.000037 0.000010 -0.000045 16 H 0.001297 -0.000241 0.000001 0.000010 -0.000034 0.000145 17 H 0.001916 -0.000066 -0.000000 -0.000000 0.000000 -0.000005 18 H 0.001372 -0.000128 -0.000000 0.000000 0.000000 0.000014 19 O 0.000400 0.000053 -0.000000 0.000000 0.000000 0.000001 20 H 0.000006 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000015 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000017 0.000670 0.001398 0.003701 -0.017950 0.020875 2 C 0.000063 0.025753 0.009597 0.000452 -0.030831 -0.084723 3 C -0.003054 -0.064126 -0.090400 -0.073908 0.411605 0.472283 4 C 0.001137 0.198198 0.477819 0.455708 -0.078137 -0.102224 5 C -0.013856 0.237603 -0.053716 -0.041522 0.051118 0.030355 6 O -0.037677 -0.064633 0.003319 0.003657 0.000202 0.000203 7 C 0.440522 -0.070262 0.001973 0.001297 0.001916 0.001372 8 C -0.035258 0.009530 -0.000731 -0.000241 -0.000066 -0.000128 9 H -0.003233 0.000440 0.000001 0.000001 -0.000000 -0.000000 10 H -0.007387 -0.000183 -0.000037 0.000010 -0.000000 0.000000 11 H 0.006858 -0.000167 0.000010 -0.000034 0.000000 0.000000 12 H -0.042981 -0.000300 -0.000045 0.000145 -0.000005 0.000014 13 H 0.566536 -0.000045 0.000140 -0.000040 0.000016 -0.000007 14 O -0.000045 8.196118 -0.001516 -0.002250 -0.000388 -0.000837 15 H 0.000140 -0.001516 0.533749 -0.029968 0.007280 -0.005420 16 H -0.000040 -0.002250 -0.029968 0.525769 -0.005000 0.007234 17 H 0.000016 -0.000388 0.007280 -0.005000 0.552430 -0.035124 18 H -0.000007 -0.000837 -0.005420 0.007234 -0.035124 0.560674 19 O -0.000000 0.000030 0.002743 0.003765 -0.001957 0.000261 20 H -0.000000 -0.000007 -0.000003 0.000008 -0.000156 0.000103 21 H 0.000000 0.000018 0.000047 -0.000017 0.000398 0.000284 22 H 0.000000 0.000007 -0.000019 -0.000002 0.001419 -0.000207 19 20 21 22 1 C -0.057406 0.444070 0.370421 0.364643 2 C 0.345785 -0.079195 -0.013943 -0.014945 3 C 0.056683 0.010443 0.000075 -0.001436 4 C -0.178421 -0.001884 0.000153 0.009487 5 C 0.079625 0.001016 0.001513 -0.000505 6 O -0.000801 -0.000000 0.000003 0.000005 7 C 0.000400 0.000006 0.000015 0.000002 8 C 0.000053 0.000000 0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000001 0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 14 O 0.000030 -0.000007 0.000018 0.000007 15 H 0.002743 -0.000003 0.000047 -0.000019 16 H 0.003765 0.000008 -0.000017 -0.000002 17 H -0.001957 -0.000156 0.000398 0.001419 18 H 0.000261 0.000103 0.000284 -0.000207 19 O 8.180619 0.006236 0.000425 0.002651 20 H 0.006236 0.515090 -0.021282 -0.023758 21 H 0.000425 -0.021282 0.547901 -0.029853 22 H 0.002651 -0.023758 -0.029853 0.557968 Mulliken charges: 1 1 C -0.576045 2 C 0.483556 3 C -0.169493 4 C -0.234914 5 C 0.491400 6 O -0.420347 7 C 0.178922 8 C -0.484644 9 H 0.128002 10 H 0.124684 11 H 0.125008 12 H 0.128981 13 H 0.128284 14 O -0.463650 15 H 0.143776 16 H 0.151236 17 H 0.143227 18 H 0.135010 19 O -0.440692 20 H 0.149312 21 H 0.143842 22 H 0.134544 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148347 2 C 0.483556 3 C 0.108744 4 C 0.060099 5 C 0.491400 6 O -0.420347 7 C 0.436186 8 C -0.106950 14 O -0.463650 19 O -0.440692 Electronic spatial extent (au): = 2593.6384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8268 Y= 1.0819 Z= 0.3052 Tot= 1.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7813 YY= -71.0704 ZZ= -58.4337 XY= -9.5924 XZ= -0.6999 YZ= 0.0205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3138 YY= -10.9753 ZZ= 1.6615 XY= -9.5924 XZ= -0.6999 YZ= 0.0205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7386 YYY= -2.4803 ZZZ= 0.0814 XYY= 9.0441 XXY= 28.8181 XXZ= 1.7879 XZZ= -0.1851 YZZ= 0.4619 YYZ= 0.6180 XYZ= 1.2888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2782.0344 YYYY= -384.2018 ZZZZ= -92.7361 XXXY= -44.0128 XXXZ= -5.7643 YYYX= -21.2297 YYYZ= -0.3460 ZZZX= -1.5135 ZZZY= 0.3045 XXYY= -606.7961 XXZZ= -506.4556 YYZZ= -69.2397 XXYZ= -1.5336 YYXZ= 0.3672 ZZXY= 1.2450 N-N= 5.205196913584D+02 E-N=-2.209480287134D+03 KE= 4.977220039607D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004790824 0.000424768 -0.009019333 2 6 -0.001563961 -0.000818005 0.001325733 3 6 -0.000233300 0.002792445 -0.000086160 4 6 0.000234400 0.001085705 0.000037869 5 6 0.001784886 -0.000756916 -0.000686473 6 8 0.000856751 -0.000082524 -0.001019527 7 6 0.000392966 -0.000773329 0.000184425 8 6 -0.000261039 0.001034189 0.000017932 9 1 -0.000276317 0.000273589 -0.000048694 10 1 0.001028549 -0.001652093 -0.000378387 11 1 -0.000084078 0.000058869 -0.000078930 12 1 -0.000901809 0.001457582 0.000387922 13 1 -0.000146052 -0.000252892 0.000091184 14 8 -0.002835746 0.000591221 0.001714619 15 1 0.000392849 -0.000651314 -0.000163989 16 1 -0.000052352 -0.000144997 -0.000007306 17 1 0.000592780 -0.001342758 -0.000656758 18 1 -0.000869081 -0.001228860 0.000848924 19 8 0.003827578 0.000223531 -0.003373133 20 1 0.008924457 0.001547151 0.001035963 21 1 -0.005589790 -0.013242689 0.004388681 22 1 -0.010012514 0.011457325 0.005485439 ------------------------------------------------------------------- Cartesian Forces: Max 0.013242689 RMS 0.003366220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016170109 RMS 0.002537659 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00489 0.00518 0.00527 0.00535 0.00584 Eigenvalues --- 0.00610 0.01038 0.01041 0.02382 0.03924 Eigenvalues --- 0.04054 0.05297 0.05321 0.05362 0.05653 Eigenvalues --- 0.05654 0.05835 0.07232 0.07434 0.09556 Eigenvalues --- 0.09664 0.11274 0.12908 0.12999 0.13592 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21865 0.21868 0.21929 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30276 Eigenvalues --- 0.30491 0.30613 0.30974 0.31173 0.31575 Eigenvalues --- 0.31629 0.33451 0.33951 0.34305 0.34361 Eigenvalues --- 0.34367 0.34497 0.34508 0.34544 0.34619 Eigenvalues --- 0.34647 0.38351 0.55495 0.97837 1.00076 RFO step: Lambda=-1.97117533D-03 EMin= 4.88934102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01480829 RMS(Int)= 0.00009888 Iteration 2 RMS(Cart)= 0.00017475 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86758 -0.00189 0.00000 -0.00614 -0.00614 2.86145 R2 2.08267 -0.00890 0.00000 -0.02644 -0.02644 2.05623 R3 2.11527 -0.01501 0.00000 -0.04717 -0.04717 2.06810 R4 2.11629 -0.01617 0.00000 -0.05089 -0.05089 2.06539 R5 2.86995 -0.00027 0.00000 -0.00088 -0.00088 2.86907 R6 2.29518 -0.00503 0.00000 -0.00513 -0.00513 2.29005 R7 2.87416 0.00006 0.00000 0.00019 0.00019 2.87435 R8 2.06481 0.00158 0.00000 0.00456 0.00456 2.06937 R9 2.07413 -0.00172 0.00000 -0.00503 -0.00503 2.06910 R10 2.85684 -0.00032 0.00000 -0.00101 -0.00101 2.85583 R11 2.06716 -0.00077 0.00000 -0.00224 -0.00224 2.06492 R12 2.06422 0.00013 0.00000 0.00038 0.00038 2.06460 R13 2.54694 -0.00088 0.00000 -0.00157 -0.00157 2.54537 R14 2.28608 -0.00336 0.00000 -0.00335 -0.00335 2.28273 R15 2.73858 -0.00013 0.00000 -0.00033 -0.00033 2.73825 R16 2.86061 -0.00059 0.00000 -0.00191 -0.00191 2.85871 R17 2.06725 -0.00175 0.00000 -0.00507 -0.00507 2.06218 R18 2.06299 -0.00030 0.00000 -0.00087 -0.00087 2.06212 R19 2.06500 -0.00027 0.00000 -0.00077 -0.00077 2.06423 R20 2.06818 -0.00198 0.00000 -0.00573 -0.00573 2.06245 R21 2.06251 -0.00002 0.00000 -0.00005 -0.00005 2.06246 A1 1.90330 0.00272 0.00000 0.01750 0.01747 1.92076 A2 1.91013 0.00042 0.00000 0.00201 0.00199 1.91212 A3 1.93752 -0.00011 0.00000 -0.00084 -0.00086 1.93666 A4 1.91679 -0.00151 0.00000 -0.00900 -0.00903 1.90776 A5 1.92930 -0.00121 0.00000 -0.00641 -0.00643 1.92287 A6 1.86653 -0.00040 0.00000 -0.00388 -0.00388 1.86265 A7 2.02749 0.00110 0.00000 0.00437 0.00429 2.03178 A8 2.12570 -0.00152 0.00000 -0.00604 -0.00611 2.11959 A9 2.12999 0.00043 0.00000 0.00171 0.00163 2.13162 A10 1.98204 0.00015 0.00000 0.00063 0.00063 1.98268 A11 1.88752 -0.00031 0.00000 -0.00240 -0.00240 1.88512 A12 1.89514 0.00014 0.00000 0.00127 0.00128 1.89642 A13 1.92898 0.00023 0.00000 0.00183 0.00183 1.93081 A14 1.93951 -0.00026 0.00000 -0.00161 -0.00161 1.93790 A15 1.82310 0.00003 0.00000 0.00020 0.00020 1.82330 A16 1.96636 0.00018 0.00000 0.00079 0.00079 1.96715 A17 1.94060 -0.00001 0.00000 0.00027 0.00027 1.94087 A18 1.93619 -0.00009 0.00000 -0.00061 -0.00061 1.93558 A19 1.89270 -0.00009 0.00000 -0.00036 -0.00036 1.89234 A20 1.89119 -0.00005 0.00000 -0.00040 -0.00040 1.89079 A21 1.83103 0.00005 0.00000 0.00026 0.00026 1.83129 A22 1.93435 0.00057 0.00000 0.00230 0.00226 1.93661 A23 2.19135 -0.00013 0.00000 -0.00050 -0.00054 2.19081 A24 2.15746 -0.00044 0.00000 -0.00171 -0.00175 2.15572 A25 2.02895 0.00034 0.00000 0.00135 0.00135 2.03030 A26 1.87766 0.00033 0.00000 0.00155 0.00155 1.87921 A27 1.89553 -0.00015 0.00000 -0.00139 -0.00139 1.89414 A28 1.89398 -0.00007 0.00000 0.00057 0.00057 1.89455 A29 1.95771 -0.00017 0.00000 -0.00143 -0.00143 1.95628 A30 1.95636 -0.00002 0.00000 0.00051 0.00051 1.95687 A31 1.88099 0.00007 0.00000 0.00018 0.00018 1.88117 A32 1.91178 0.00024 0.00000 0.00165 0.00165 1.91343 A33 1.93965 -0.00017 0.00000 -0.00170 -0.00170 1.93795 A34 1.93827 -0.00004 0.00000 0.00023 0.00023 1.93850 A35 1.89227 -0.00015 0.00000 -0.00184 -0.00184 1.89043 A36 1.88835 0.00005 0.00000 0.00158 0.00158 1.88994 A37 1.89218 0.00007 0.00000 0.00009 0.00009 1.89227 D1 2.99280 0.00015 0.00000 0.01420 0.01417 3.00697 D2 -0.14702 -0.00001 0.00000 -0.00831 -0.00829 -0.15531 D3 -1.19324 0.00022 0.00000 0.01509 0.01507 -1.17817 D4 1.95012 0.00006 0.00000 -0.00742 -0.00738 1.94274 D5 0.86307 -0.00008 0.00000 0.01106 0.01102 0.87409 D6 -2.27675 -0.00024 0.00000 -0.01145 -0.01143 -2.28819 D7 3.06072 -0.00018 0.00000 -0.01275 -0.01278 3.04795 D8 -1.07477 -0.00002 0.00000 -0.01174 -0.01176 -1.08653 D9 0.89379 -0.00006 0.00000 -0.01207 -0.01210 0.88169 D10 -0.08264 -0.00002 0.00000 0.00981 0.00984 -0.07280 D11 2.06505 0.00014 0.00000 0.01082 0.01085 2.07590 D12 -2.24958 0.00010 0.00000 0.01049 0.01052 -2.23906 D13 3.10245 -0.00009 0.00000 -0.00306 -0.00306 3.09939 D14 -1.05185 -0.00009 0.00000 -0.00276 -0.00276 -1.05462 D15 0.97874 -0.00009 0.00000 -0.00265 -0.00265 0.97608 D16 0.97768 0.00003 0.00000 -0.00175 -0.00175 0.97593 D17 3.10657 0.00004 0.00000 -0.00145 -0.00145 3.10511 D18 -1.14602 0.00004 0.00000 -0.00135 -0.00135 -1.14737 D19 -1.03804 0.00001 0.00000 -0.00215 -0.00215 -1.04019 D20 1.09085 0.00001 0.00000 -0.00185 -0.00185 1.08900 D21 3.12144 0.00001 0.00000 -0.00174 -0.00174 3.11970 D22 3.11759 -0.00011 0.00000 -0.01153 -0.01153 3.10606 D23 -0.03041 0.00009 0.00000 0.00461 0.00462 -0.02579 D24 0.96187 -0.00015 0.00000 -0.01216 -0.01216 0.94971 D25 -2.18614 0.00005 0.00000 0.00399 0.00399 -2.18214 D26 -1.01657 -0.00013 0.00000 -0.01207 -0.01207 -1.02864 D27 2.11861 0.00006 0.00000 0.00408 0.00408 2.12269 D28 3.13537 0.00008 0.00000 0.00721 0.00721 -3.14060 D29 0.00005 -0.00012 0.00000 -0.00857 -0.00856 -0.00852 D30 -3.13762 0.00006 0.00000 -0.00004 -0.00004 -3.13766 D31 -1.01490 -0.00003 0.00000 -0.00165 -0.00165 -1.01655 D32 1.02537 -0.00007 0.00000 -0.00189 -0.00189 1.02348 D33 3.14004 0.00005 0.00000 0.00056 0.00056 3.14060 D34 -1.05266 -0.00009 0.00000 -0.00173 -0.00173 -1.05439 D35 1.05529 -0.00014 0.00000 -0.00261 -0.00261 1.05267 D36 1.05656 0.00012 0.00000 0.00212 0.00212 1.05868 D37 -3.13614 -0.00002 0.00000 -0.00017 -0.00017 -3.13631 D38 -1.02820 -0.00007 0.00000 -0.00105 -0.00105 -1.02925 D39 -1.06237 0.00016 0.00000 0.00256 0.00256 -1.05982 D40 1.02811 0.00002 0.00000 0.00027 0.00027 1.02838 D41 3.13606 -0.00003 0.00000 -0.00062 -0.00062 3.13544 Item Value Threshold Converged? Maximum Force 0.016170 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.066777 0.001800 NO RMS Displacement 0.014767 0.001200 NO Predicted change in Energy=-9.939909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001005 0.012080 0.000874 2 6 0 0.003086 -0.010447 1.514913 3 6 0 1.364619 -0.008579 2.186702 4 6 0 1.295628 0.098589 3.702396 5 6 0 2.657908 0.040042 4.354023 6 8 0 2.559560 0.182224 5.689834 7 6 0 3.802731 0.144940 6.433329 8 6 0 3.466862 0.315611 7.898428 9 1 0 4.384465 0.291237 8.490562 10 1 0 2.968401 1.269876 8.077514 11 1 0 2.813016 -0.485742 8.246981 12 1 0 4.297544 -0.807044 6.233992 13 1 0 4.451514 0.941309 6.065021 14 8 0 3.707799 -0.103376 3.774065 15 1 0 0.804638 1.024651 4.011177 16 1 0 0.679373 -0.700063 4.121951 17 1 0 1.890768 -0.921340 1.888048 18 1 0 1.963554 0.803761 1.762164 19 8 0 -1.029014 -0.007526 2.149985 20 1 0 -1.013677 -0.128414 -0.371600 21 1 0 0.384256 0.973632 -0.352236 22 1 0 0.659665 -0.759023 -0.403444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514212 0.000000 3 C 2.577441 1.518248 0.000000 4 C 3.923011 2.543155 1.521043 0.000000 5 C 5.101030 3.887309 2.524329 1.511241 0.000000 6 O 6.240971 4.899250 3.706241 2.356783 1.346952 7 C 7.474125 6.217095 4.899163 3.707521 2.375950 8 C 8.630736 7.270029 6.094944 4.729486 3.645978 9 H 9.559555 8.243008 6.996285 5.701277 4.489439 10 H 8.696640 7.314373 6.237646 4.828223 3.933610 11 H 8.727246 7.310427 6.249201 4.826713 3.931365 12 H 7.615790 6.430136 5.061635 4.029968 2.634434 13 H 7.580388 6.434115 5.047035 4.031351 2.637579 14 O 5.292025 4.340196 2.831819 2.421671 1.207970 15 H 4.213893 2.818732 2.170219 1.092706 2.126407 16 H 4.237138 2.780212 2.166310 1.092539 2.125138 17 H 2.830461 2.128920 1.095062 2.164788 2.755683 18 H 2.754704 2.137172 1.094921 2.169768 2.789826 19 O 2.382407 1.211840 2.393914 2.797357 4.295747 20 H 1.088108 2.146311 3.495077 4.688482 5.986687 21 H 1.094393 2.144749 2.893451 4.246922 5.309421 22 H 1.092958 2.161377 2.787290 4.242390 5.221587 6 7 8 9 10 6 O 0.000000 7 C 1.449017 0.000000 8 C 2.391417 1.512763 0.000000 9 H 3.344584 2.142901 1.092343 0.000000 10 H 2.655400 2.159845 1.091401 1.770192 0.000000 11 H 2.655074 2.160238 1.091408 1.769882 1.770610 12 H 2.072522 1.091260 2.172725 2.511152 3.078765 13 H 2.072792 1.091226 2.173113 2.512039 2.521449 14 O 2.251709 2.672519 4.152587 4.781103 4.577358 15 H 2.570471 3.953388 4.764546 5.780826 4.612711 16 H 2.602267 3.976414 4.802444 5.813360 4.976624 17 H 4.014812 5.045011 6.335518 7.161149 6.653736 18 H 4.020961 5.063240 6.336558 7.169019 6.411757 19 O 5.044244 6.458796 7.304925 8.342538 7.262691 20 H 7.043117 8.341437 9.416249 10.385276 9.444558 21 H 6.470308 7.643075 8.832266 9.729461 8.821919 22 H 6.451634 7.578752 8.829285 9.699512 9.020717 11 12 13 14 15 11 H 0.000000 12 H 2.521742 0.000000 13 H 3.079302 1.763234 0.000000 14 O 4.577534 2.625679 2.625445 0.000000 15 H 4.925129 4.527295 4.186278 3.123621 0.000000 16 H 4.649111 4.190862 4.549580 3.106191 1.732801 17 H 6.440210 4.969191 5.241563 2.743669 3.078024 18 H 6.666127 5.295229 4.972267 2.813011 2.539673 19 O 7.222412 6.759480 6.801763 5.008415 2.809218 20 H 9.436694 8.503143 8.511328 6.283271 4.883089 21 H 9.054014 7.865305 7.597685 5.406685 4.383914 22 H 8.918601 7.569149 7.688322 5.212732 4.763548 16 17 18 19 20 16 H 0.000000 17 H 2.550836 0.000000 18 H 3.078831 1.731219 0.000000 19 O 2.699415 3.070634 3.124749 0.000000 20 H 4.835824 3.764378 3.779656 2.524527 0.000000 21 H 4.786094 3.298389 2.644565 3.036629 1.780196 22 H 4.525822 2.606319 2.971915 3.152202 1.788506 21 22 21 H 0.000000 22 H 1.755154 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.192815 0.482776 0.099948 2 6 0 -2.910137 -0.313236 -0.018121 3 6 0 -1.617233 0.482421 0.002057 4 6 0 -0.368164 -0.385528 0.009924 5 6 0 0.906271 0.425746 -0.028823 6 8 0 1.988551 -0.374353 0.024024 7 6 0 3.277989 0.286084 -0.004657 8 6 0 4.344154 -0.785291 0.057803 9 1 0 5.332683 -0.320975 0.037027 10 1 0 4.258994 -1.369709 0.975605 11 1 0 4.267299 -1.465302 -0.792403 12 1 0 3.344140 0.877969 -0.919066 13 1 0 3.335284 0.972622 0.841603 14 8 0 0.969807 1.630581 -0.088219 15 1 0 -0.340444 -1.030235 0.891736 16 1 0 -0.364857 -1.071514 -0.840402 17 1 0 -1.617281 1.150549 -0.865564 18 1 0 -1.633564 1.155421 0.865571 19 8 0 -2.921766 -1.522148 -0.101493 20 1 0 -5.050972 -0.166366 -0.061794 21 1 0 -4.257929 0.926650 1.098162 22 1 0 -4.206475 1.310430 -0.613747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1348416 0.4638966 0.4228602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0359867206 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.17D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000223 -0.000029 0.000105 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827044591 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983489 -0.000702524 -0.000167169 2 6 -0.000993717 0.002332316 -0.000017488 3 6 0.000061392 -0.000429909 -0.000101504 4 6 -0.000127975 -0.000549727 0.000083410 5 6 0.000691920 0.001723423 -0.000189481 6 8 -0.000139752 -0.000427250 0.000049869 7 6 0.000042880 -0.000208664 -0.000024130 8 6 -0.000100431 0.000042493 -0.000053186 9 1 -0.000003129 0.000033224 -0.000028511 10 1 0.000012670 0.000011384 0.000067860 11 1 0.000004703 -0.000004296 -0.000012213 12 1 0.000003972 0.000025488 -0.000008790 13 1 -0.000038953 0.000026260 -0.000024898 14 8 -0.000360989 -0.000643856 0.000084448 15 1 0.000087035 -0.000054713 0.000009404 16 1 -0.000158328 -0.000038587 -0.000047488 17 1 0.000196112 -0.000141723 -0.000000042 18 1 -0.000113625 -0.000079059 -0.000013396 19 8 0.000320403 -0.000813366 0.000284457 20 1 -0.000053485 -0.000009426 0.000069272 21 1 -0.000202376 0.000115908 0.000186224 22 1 -0.000111816 -0.000207395 -0.000146649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332316 RMS 0.000458747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760871 RMS 0.000184571 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.68D-04 DEPred=-9.94D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 5.0454D-01 2.7679D-01 Trust test= 9.74D-01 RLast= 9.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00518 0.00535 0.00547 0.00584 Eigenvalues --- 0.00610 0.01041 0.01059 0.02382 0.03921 Eigenvalues --- 0.04051 0.05295 0.05320 0.05355 0.05656 Eigenvalues --- 0.05662 0.05827 0.07146 0.07388 0.09562 Eigenvalues --- 0.09670 0.11281 0.12910 0.13010 0.13598 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16092 0.21867 0.21870 0.21934 0.24988 Eigenvalues --- 0.24997 0.24999 0.25000 0.25044 0.30264 Eigenvalues --- 0.30486 0.30617 0.30974 0.31163 0.31192 Eigenvalues --- 0.31628 0.33377 0.33944 0.34300 0.34352 Eigenvalues --- 0.34369 0.34497 0.34508 0.34549 0.34619 Eigenvalues --- 0.34647 0.38353 0.55489 0.97721 0.99975 RFO step: Lambda=-2.15931277D-04 EMin= 4.88869633D-03 Quartic linear search produced a step of -0.03457. Iteration 1 RMS(Cart)= 0.03726863 RMS(Int)= 0.00063949 Iteration 2 RMS(Cart)= 0.00115055 RMS(Int)= 0.00022701 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00022701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 0.00004 0.00021 -0.00081 -0.00060 2.86085 R2 2.05623 0.00003 0.00091 -0.00402 -0.00311 2.05312 R3 2.06810 -0.00003 0.00163 -0.00741 -0.00578 2.06232 R4 2.06539 0.00013 0.00176 -0.00750 -0.00574 2.05966 R5 2.86907 -0.00004 0.00003 -0.00027 -0.00024 2.86883 R6 2.29005 -0.00013 0.00018 -0.00092 -0.00074 2.28931 R7 2.87435 -0.00009 -0.00001 -0.00027 -0.00028 2.87408 R8 2.06937 0.00021 -0.00016 0.00130 0.00114 2.07051 R9 2.06910 -0.00012 0.00017 -0.00111 -0.00094 2.06817 R10 2.85583 0.00002 0.00003 -0.00010 -0.00006 2.85577 R11 2.06492 -0.00008 0.00008 -0.00058 -0.00050 2.06441 R12 2.06460 0.00010 -0.00001 0.00034 0.00032 2.06492 R13 2.54537 -0.00007 0.00005 -0.00037 -0.00031 2.54506 R14 2.28273 -0.00028 0.00012 -0.00078 -0.00067 2.28206 R15 2.73825 -0.00011 0.00001 -0.00032 -0.00031 2.73793 R16 2.85871 0.00000 0.00007 -0.00029 -0.00022 2.85849 R17 2.06218 -0.00002 0.00018 -0.00084 -0.00066 2.06152 R18 2.06212 0.00000 0.00003 -0.00012 -0.00009 2.06203 R19 2.06423 -0.00002 0.00003 -0.00017 -0.00015 2.06408 R20 2.06245 0.00002 0.00020 -0.00085 -0.00065 2.06180 R21 2.06246 -0.00000 0.00000 -0.00002 -0.00002 2.06245 A1 1.92076 -0.00019 -0.00060 0.00100 0.00040 1.92116 A2 1.91212 -0.00025 -0.00007 -0.00111 -0.00117 1.91095 A3 1.93666 0.00027 0.00003 0.00198 0.00201 1.93867 A4 1.90776 0.00005 0.00031 -0.00208 -0.00177 1.90599 A5 1.92287 -0.00008 0.00022 -0.00168 -0.00146 1.92141 A6 1.86265 0.00021 0.00013 0.00183 0.00196 1.86461 A7 2.03178 -0.00056 -0.00015 -0.00093 -0.00230 2.02948 A8 2.11959 0.00076 0.00021 0.00254 0.00153 2.12112 A9 2.13162 -0.00019 -0.00006 0.00006 -0.00121 2.13041 A10 1.98268 -0.00016 -0.00002 -0.00062 -0.00064 1.98203 A11 1.88512 0.00015 0.00008 0.00075 0.00083 1.88595 A12 1.89642 -0.00002 -0.00004 -0.00032 -0.00037 1.89605 A13 1.93081 -0.00004 -0.00006 0.00001 -0.00005 1.93076 A14 1.93790 0.00012 0.00006 0.00029 0.00034 1.93824 A15 1.82330 -0.00003 -0.00001 -0.00005 -0.00005 1.82325 A16 1.96715 -0.00007 -0.00003 -0.00015 -0.00018 1.96697 A17 1.94087 0.00005 -0.00001 -0.00009 -0.00010 1.94076 A18 1.93558 -0.00005 0.00002 -0.00025 -0.00023 1.93535 A19 1.89234 -0.00004 0.00001 -0.00080 -0.00079 1.89155 A20 1.89079 0.00013 0.00001 0.00137 0.00138 1.89216 A21 1.83129 -0.00001 -0.00001 -0.00004 -0.00004 1.83124 A22 1.93661 -0.00021 -0.00008 -0.00029 -0.00082 1.93580 A23 2.19081 -0.00004 0.00002 -0.00010 -0.00053 2.19029 A24 2.15572 0.00025 0.00006 0.00086 0.00047 2.15618 A25 2.03030 0.00000 -0.00005 0.00021 0.00016 2.03046 A26 1.87921 -0.00009 -0.00005 -0.00024 -0.00029 1.87892 A27 1.89414 0.00005 0.00005 0.00022 0.00026 1.89440 A28 1.89455 -0.00001 -0.00002 -0.00049 -0.00051 1.89403 A29 1.95628 0.00005 0.00005 0.00032 0.00037 1.95665 A30 1.95687 0.00002 -0.00002 -0.00001 -0.00003 1.95683 A31 1.88117 -0.00001 -0.00001 0.00019 0.00019 1.88135 A32 1.91343 -0.00004 -0.00006 -0.00010 -0.00015 1.91328 A33 1.93795 0.00010 0.00006 0.00036 0.00042 1.93837 A34 1.93850 -0.00002 -0.00001 -0.00004 -0.00005 1.93845 A35 1.89043 -0.00004 0.00006 -0.00065 -0.00059 1.88984 A36 1.88994 0.00003 -0.00005 0.00036 0.00030 1.89024 A37 1.89227 -0.00002 -0.00000 0.00006 0.00006 1.89233 D1 3.00697 -0.00022 -0.00049 -0.04414 -0.04466 2.96232 D2 -0.15531 0.00032 0.00029 0.04524 0.04555 -0.10976 D3 -1.17817 -0.00043 -0.00052 -0.04678 -0.04732 -1.22549 D4 1.94274 0.00010 0.00026 0.04261 0.04288 1.98562 D5 0.87409 -0.00017 -0.00038 -0.04403 -0.04443 0.82966 D6 -2.28819 0.00036 0.00040 0.04535 0.04578 -2.24241 D7 3.04795 0.00031 0.00044 0.04705 0.04744 3.09538 D8 -1.08653 0.00026 0.00041 0.04719 0.04755 -1.03899 D9 0.88169 0.00029 0.00042 0.04735 0.04772 0.92941 D10 -0.07280 -0.00024 -0.00034 -0.04304 -0.04333 -0.11613 D11 2.07590 -0.00029 -0.00038 -0.04289 -0.04322 2.03268 D12 -2.23906 -0.00026 -0.00036 -0.04273 -0.04305 -2.28211 D13 3.09939 0.00008 0.00011 -0.00051 -0.00040 3.09898 D14 -1.05462 0.00001 0.00010 -0.00172 -0.00163 -1.05624 D15 0.97608 -0.00001 0.00009 -0.00198 -0.00189 0.97419 D16 0.97593 0.00003 0.00006 -0.00105 -0.00099 0.97494 D17 3.10511 -0.00004 0.00005 -0.00226 -0.00221 3.10290 D18 -1.14737 -0.00006 0.00005 -0.00252 -0.00248 -1.14985 D19 -1.04019 0.00002 0.00007 -0.00117 -0.00110 -1.04128 D20 1.08900 -0.00005 0.00006 -0.00238 -0.00232 1.08668 D21 3.11970 -0.00007 0.00006 -0.00265 -0.00259 3.11711 D22 3.10606 0.00030 0.00040 0.02379 0.02418 3.13024 D23 -0.02579 -0.00033 -0.00016 -0.03025 -0.03040 -0.05619 D24 0.94971 0.00032 0.00042 0.02459 0.02500 0.97471 D25 -2.18214 -0.00031 -0.00014 -0.02945 -0.02958 -2.21172 D26 -1.02864 0.00029 0.00042 0.02434 0.02475 -1.00389 D27 2.12269 -0.00034 -0.00014 -0.02970 -0.02983 2.09286 D28 -3.14060 -0.00033 -0.00025 -0.02740 -0.02766 3.11492 D29 -0.00852 0.00028 0.00030 0.02534 0.02564 0.01713 D30 -3.13766 -0.00004 0.00000 -0.00167 -0.00167 -3.13933 D31 -1.01655 -0.00000 0.00006 -0.00131 -0.00125 -1.01780 D32 1.02348 0.00000 0.00007 -0.00123 -0.00116 1.02232 D33 3.14060 0.00004 -0.00002 0.00109 0.00107 -3.14152 D34 -1.05439 0.00002 0.00006 0.00044 0.00050 -1.05389 D35 1.05267 0.00005 0.00009 0.00074 0.00083 1.05350 D36 1.05868 0.00001 -0.00007 0.00079 0.00072 1.05939 D37 -3.13631 -0.00001 0.00001 0.00014 0.00015 -3.13616 D38 -1.02925 0.00002 0.00004 0.00044 0.00047 -1.02877 D39 -1.05982 -0.00003 -0.00009 0.00032 0.00023 -1.05959 D40 1.02838 -0.00005 -0.00001 -0.00033 -0.00034 1.02804 D41 3.13544 -0.00002 0.00002 -0.00003 -0.00001 3.13543 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.151118 0.001800 NO RMS Displacement 0.037269 0.001200 NO Predicted change in Energy=-1.157891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001598 -0.025540 0.003118 2 6 0 0.002444 0.023155 1.516224 3 6 0 1.365354 0.029845 2.184897 4 6 0 1.298633 0.143812 3.700050 5 6 0 2.662067 0.089492 4.349547 6 8 0 2.562280 0.207513 5.687437 7 6 0 3.802347 0.136021 6.433288 8 6 0 3.464756 0.286299 7.900104 9 1 0 4.380067 0.237013 8.494090 10 1 0 2.981514 1.244892 8.095002 11 1 0 2.797085 -0.510455 8.232598 12 1 0 4.281898 -0.819935 6.218209 13 1 0 4.464902 0.928191 6.080930 14 8 0 3.707743 -0.085135 3.771271 15 1 0 0.808447 1.071184 4.005216 16 1 0 0.682428 -0.652844 4.123897 17 1 0 1.893086 -0.883774 1.889454 18 1 0 1.961597 0.840946 1.755503 19 8 0 -1.026674 -0.016855 2.154130 20 1 0 -1.008613 -0.208382 -0.361423 21 1 0 0.356183 0.926445 -0.392767 22 1 0 0.675747 -0.795488 -0.366092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513895 0.000000 3 C 2.575226 1.518121 0.000000 4 C 3.922574 2.542392 1.520897 0.000000 5 C 5.098999 3.886607 2.524031 1.511208 0.000000 6 O 6.240134 4.897527 3.705669 2.355965 1.346788 7 C 7.472830 6.215265 4.898881 3.706648 2.375790 8 C 8.629904 7.267102 6.094001 4.727880 3.645476 9 H 9.558480 8.240142 6.995522 5.699715 4.488934 10 H 8.717313 7.324467 6.246411 4.833226 3.932611 11 H 8.705867 7.294137 6.238306 4.818446 3.931444 12 H 7.589912 6.413517 5.049353 4.021170 2.634921 13 H 7.602567 6.447415 5.058982 4.038453 2.636535 14 O 5.287887 4.338918 2.831358 2.421013 1.207616 15 H 4.227975 2.818348 2.169814 1.092440 2.125603 16 H 4.224006 2.778365 2.166143 1.092710 2.126253 17 H 2.807963 2.129870 1.095668 2.165079 2.755111 18 H 2.770521 2.136426 1.094426 2.169511 2.790055 19 O 2.382795 1.211449 2.392682 2.796915 4.293946 20 H 1.086462 2.145088 3.489443 4.684334 5.979620 21 H 1.091333 2.141333 2.909754 4.272221 5.339207 22 H 1.089923 2.160238 2.768443 4.219453 5.192871 6 7 8 9 10 6 O 0.000000 7 C 1.448852 0.000000 8 C 2.390933 1.512647 0.000000 9 H 3.344028 2.142631 1.092266 0.000000 10 H 2.654860 2.159782 1.091059 1.769476 0.000000 11 H 2.654892 2.160092 1.091399 1.770005 1.770364 12 H 2.072307 1.090908 2.172613 2.511257 3.078452 13 H 2.072241 1.091177 2.172950 2.511626 2.521354 14 O 2.251538 2.672862 4.152622 4.781299 4.581597 15 H 2.579094 3.966547 4.779348 5.796749 4.634516 16 H 2.592049 3.960996 4.783626 5.793356 4.965568 17 H 4.007918 5.033060 6.321956 7.145800 6.650167 18 H 4.027675 5.076116 6.350058 7.184866 6.433712 19 O 5.041348 6.453992 7.299387 8.336210 7.276780 20 H 7.036544 8.332589 9.407899 10.375758 9.462781 21 H 6.507888 7.687382 8.879454 9.779733 8.890218 22 H 6.419520 7.541545 8.790838 9.658720 9.003878 11 12 13 14 15 11 H 0.000000 12 H 2.521549 0.000000 13 H 3.079121 1.763032 0.000000 14 O 4.573142 2.618605 2.633371 0.000000 15 H 4.932242 4.531945 4.206981 3.130130 0.000000 16 H 4.623145 4.167763 4.542770 3.098253 1.732696 17 H 6.418104 4.944555 5.240795 2.733504 3.078108 18 H 6.669114 5.296987 4.998346 2.823114 2.538498 19 O 7.198093 6.733692 6.816911 5.003450 2.824539 20 H 9.403817 8.464931 8.529658 6.272030 4.899646 21 H 9.078524 7.884547 7.667485 5.440171 4.423544 22 H 8.861083 7.507193 7.674168 5.178356 4.755040 16 17 18 19 20 16 H 0.000000 17 H 2.551815 0.000000 18 H 3.078469 1.731269 0.000000 19 O 2.684305 3.057221 3.134405 0.000000 20 H 4.814069 3.733959 3.795340 2.522899 0.000000 21 H 4.795919 3.293553 2.683231 3.047752 1.775241 22 H 4.492260 2.564604 2.971950 3.139432 1.783755 21 22 21 H 0.000000 22 H 1.751537 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.192765 0.483732 0.050139 2 6 0 -2.908729 -0.317128 0.008294 3 6 0 -1.617632 0.481216 0.028470 4 6 0 -0.367561 -0.384831 0.048828 5 6 0 0.905767 0.428080 0.009318 6 8 0 1.988364 -0.372348 0.043031 7 6 0 3.277087 0.286318 -0.024218 8 6 0 4.343238 -0.785614 0.024612 9 1 0 5.331348 -0.322682 -0.024154 10 1 0 4.279691 -1.359935 0.950099 11 1 0 4.245641 -1.474544 -0.816223 12 1 0 3.321672 0.868029 -0.946013 13 1 0 3.355017 0.981735 0.813033 14 8 0 0.967487 1.630089 -0.089176 15 1 0 -0.342422 -1.021374 0.936300 16 1 0 -0.360471 -1.078602 -0.795357 17 1 0 -1.614159 1.143475 -0.844393 18 1 0 -1.639604 1.160099 0.886610 19 8 0 -2.917583 -1.522735 -0.110217 20 1 0 -5.042421 -0.163138 -0.149964 21 1 0 -4.309034 0.934004 1.037430 22 1 0 -4.167836 1.302246 -0.669129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1369483 0.4642478 0.4231198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1749018497 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.21D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001006 0.000034 -0.000125 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.826715646 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429762 0.003191353 0.000930464 2 6 0.000030766 -0.010091303 0.000012344 3 6 0.000189862 0.003089302 0.000047382 4 6 0.000146687 0.001888246 -0.000203013 5 6 -0.000704181 -0.006068208 0.000653927 6 8 0.000095468 0.001758676 -0.000009492 7 6 -0.000054907 0.000209641 -0.000025060 8 6 0.000035809 -0.000083065 -0.000011837 9 1 0.000036454 -0.000036317 0.000022350 10 1 -0.000111084 0.000196580 0.000052684 11 1 0.000013975 -0.000013020 0.000002205 12 1 0.000046725 -0.000189096 -0.000091511 13 1 0.000079989 0.000020751 0.000049589 14 8 0.000494544 0.002107230 -0.000382077 15 1 -0.000411683 0.000144937 -0.000085232 16 1 0.000399662 0.000016944 0.000083553 17 1 -0.000670433 0.000172343 -0.000112082 18 1 0.000632063 0.000183707 0.000089611 19 8 -0.000461311 0.003294813 0.000438417 20 1 -0.001198044 -0.000094836 -0.000110320 21 1 0.000631396 0.001749177 -0.001307115 22 1 0.001208006 -0.001447857 -0.000044787 ------------------------------------------------------------------- Cartesian Forces: Max 0.010091303 RMS 0.001718302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207039 RMS 0.000635477 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.29D-04 DEPred=-1.16D-04 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.75D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00488 0.00518 0.00535 0.00584 0.00606 Eigenvalues --- 0.00822 0.01041 0.02382 0.03306 0.03994 Eigenvalues --- 0.04216 0.05295 0.05322 0.05360 0.05653 Eigenvalues --- 0.05660 0.05823 0.07163 0.07358 0.09557 Eigenvalues --- 0.09665 0.11280 0.12914 0.13056 0.13598 Eigenvalues --- 0.15007 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16328 0.18912 0.21867 0.21887 0.21935 Eigenvalues --- 0.24963 0.24987 0.25000 0.25005 0.25436 Eigenvalues --- 0.30279 0.30497 0.30624 0.30975 0.31174 Eigenvalues --- 0.31626 0.33213 0.33949 0.34290 0.34351 Eigenvalues --- 0.34370 0.34497 0.34509 0.34550 0.34618 Eigenvalues --- 0.34647 0.38353 0.55478 0.97111 0.99786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.99071015D-04. DidBck=T Rises=T En-DIIS coefs: 0.35087 0.64913 Iteration 1 RMS(Cart)= 0.02910392 RMS(Int)= 0.00037276 Iteration 2 RMS(Cart)= 0.00070994 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86085 0.00042 0.00039 0.00055 0.00094 2.86179 R2 2.05312 0.00116 0.00202 0.00161 0.00363 2.05674 R3 2.06232 0.00221 0.00375 0.00287 0.00663 2.06895 R4 2.05966 0.00179 0.00372 0.00306 0.00678 2.06644 R5 2.86883 0.00025 0.00015 0.00010 0.00026 2.86909 R6 2.28931 0.00051 0.00048 0.00020 0.00068 2.28999 R7 2.87408 0.00005 0.00018 -0.00015 0.00003 2.87410 R8 2.07051 -0.00044 -0.00074 -0.00004 -0.00078 2.06973 R9 2.06817 0.00045 0.00061 0.00022 0.00083 2.06899 R10 2.85577 0.00013 0.00004 0.00014 0.00018 2.85595 R11 2.06441 0.00028 0.00033 0.00009 0.00042 2.06483 R12 2.06492 -0.00021 -0.00021 0.00004 -0.00017 2.06475 R13 2.54506 0.00014 0.00020 0.00003 0.00023 2.54529 R14 2.28206 0.00031 0.00043 0.00002 0.00045 2.28251 R15 2.73793 0.00003 0.00020 -0.00013 0.00007 2.73800 R16 2.85849 0.00008 0.00014 0.00012 0.00026 2.85875 R17 2.06152 0.00020 0.00043 0.00025 0.00069 2.06220 R18 2.06203 0.00005 0.00006 0.00006 0.00012 2.06215 R19 2.06408 0.00004 0.00009 0.00002 0.00011 2.06420 R20 2.06180 0.00023 0.00042 0.00035 0.00077 2.06257 R21 2.06245 0.00000 0.00001 -0.00000 0.00001 2.06245 A1 1.92116 -0.00045 -0.00026 -0.00222 -0.00248 1.91869 A2 1.91095 0.00107 0.00076 0.00048 0.00125 1.91220 A3 1.93867 -0.00095 -0.00131 0.00010 -0.00120 1.93747 A4 1.90599 -0.00016 0.00115 -0.00007 0.00108 1.90707 A5 1.92141 0.00046 0.00095 0.00004 0.00099 1.92240 A6 1.86461 0.00006 -0.00127 0.00178 0.00051 1.86512 A7 2.02948 -0.00008 0.00149 -0.00119 0.00027 2.02975 A8 2.12112 0.00034 -0.00099 0.00247 0.00145 2.12256 A9 2.13041 -0.00012 0.00079 -0.00030 0.00045 2.13086 A10 1.98203 0.00012 0.00042 -0.00035 0.00007 1.98210 A11 1.88595 -0.00059 -0.00054 -0.00056 -0.00110 1.88486 A12 1.89605 0.00050 0.00024 0.00084 0.00108 1.89713 A13 1.93076 0.00028 0.00003 -0.00024 -0.00021 1.93055 A14 1.93824 -0.00034 -0.00022 0.00035 0.00012 1.93836 A15 1.82325 0.00004 0.00004 -0.00002 0.00002 1.82327 A16 1.96697 0.00004 0.00012 -0.00015 -0.00004 1.96693 A17 1.94076 -0.00025 0.00007 -0.00017 -0.00010 1.94066 A18 1.93535 0.00021 0.00015 -0.00003 0.00012 1.93547 A19 1.89155 0.00036 0.00051 0.00040 0.00091 1.89246 A20 1.89216 -0.00039 -0.00090 0.00001 -0.00088 1.89128 A21 1.83124 0.00001 0.00003 -0.00003 -0.00001 1.83124 A22 1.93580 0.00002 0.00053 -0.00052 0.00008 1.93588 A23 2.19029 0.00004 0.00034 -0.00002 0.00039 2.19068 A24 2.15618 0.00003 -0.00030 0.00065 0.00042 2.15661 A25 2.03046 -0.00000 -0.00011 -0.00005 -0.00016 2.03030 A26 1.87892 -0.00002 0.00019 -0.00035 -0.00016 1.87876 A27 1.89440 -0.00006 -0.00017 0.00018 0.00000 1.89441 A28 1.89403 0.00009 0.00033 -0.00021 0.00013 1.89416 A29 1.95665 0.00006 -0.00024 0.00042 0.00019 1.95683 A30 1.95683 -0.00007 0.00002 -0.00014 -0.00012 1.95672 A31 1.88135 -0.00000 -0.00012 0.00009 -0.00003 1.88132 A32 1.91328 -0.00001 0.00010 -0.00029 -0.00019 1.91309 A33 1.93837 0.00003 -0.00027 0.00048 0.00021 1.93858 A34 1.93845 -0.00001 0.00003 -0.00008 -0.00005 1.93840 A35 1.88984 0.00001 0.00038 -0.00011 0.00027 1.89011 A36 1.89024 -0.00001 -0.00020 -0.00005 -0.00024 1.89000 A37 1.89233 -0.00000 -0.00004 0.00003 -0.00001 1.89232 D1 2.96232 0.00098 0.02899 0.00856 0.03758 2.99990 D2 -0.10976 -0.00126 -0.02957 -0.00698 -0.03659 -0.14634 D3 -1.22549 0.00118 0.03072 0.00740 0.03815 -1.18734 D4 1.98562 -0.00106 -0.02784 -0.00814 -0.03601 1.94961 D5 0.82966 0.00134 0.02884 0.00995 0.03883 0.86849 D6 -2.24241 -0.00090 -0.02971 -0.00558 -0.03534 -2.27775 D7 3.09538 -0.00120 -0.03079 -0.00799 -0.03874 3.05664 D8 -1.03899 -0.00120 -0.03086 -0.00894 -0.03977 -1.07875 D9 0.92941 -0.00121 -0.03098 -0.00882 -0.03976 0.88964 D10 -0.11613 0.00108 0.02813 0.00776 0.03585 -0.08028 D11 2.03268 0.00108 0.02805 0.00681 0.03483 2.06751 D12 -2.28211 0.00106 0.02794 0.00692 0.03483 -2.24728 D13 3.09898 -0.00056 0.00026 -0.00244 -0.00218 3.09681 D14 -1.05624 -0.00024 0.00106 -0.00216 -0.00110 -1.05735 D15 0.97419 -0.00024 0.00123 -0.00232 -0.00110 0.97309 D16 0.97494 -0.00008 0.00064 -0.00128 -0.00064 0.97430 D17 3.10290 0.00024 0.00144 -0.00100 0.00043 3.10333 D18 -1.14985 0.00024 0.00161 -0.00117 0.00044 -1.14941 D19 -1.04128 -0.00008 0.00071 -0.00132 -0.00061 -1.04190 D20 1.08668 0.00024 0.00151 -0.00105 0.00046 1.08714 D21 3.11711 0.00023 0.00168 -0.00121 0.00047 3.11758 D22 3.13024 -0.00117 -0.01570 -0.00407 -0.01977 3.11047 D23 -0.05619 0.00099 0.01973 -0.00149 0.01823 -0.03796 D24 0.97471 -0.00114 -0.01623 -0.00404 -0.02026 0.95445 D25 -2.21172 0.00102 0.01920 -0.00146 0.01774 -2.19398 D26 -1.00389 -0.00115 -0.01607 -0.00420 -0.02027 -1.02416 D27 2.09286 0.00102 0.01936 -0.00162 0.01773 2.11060 D28 3.11492 0.00108 0.01796 0.00090 0.01887 3.13379 D29 0.01713 -0.00104 -0.01665 -0.00160 -0.01825 -0.00112 D30 -3.13933 -0.00004 0.00108 -0.00111 -0.00003 -3.13936 D31 -1.01780 -0.00001 0.00081 -0.00071 0.00010 -1.01770 D32 1.02232 0.00000 0.00075 -0.00062 0.00013 1.02245 D33 -3.14152 -0.00005 -0.00069 0.00037 -0.00033 3.14134 D34 -1.05389 -0.00003 -0.00033 0.00035 0.00002 -1.05386 D35 1.05350 -0.00003 -0.00054 0.00066 0.00013 1.05363 D36 1.05939 -0.00000 -0.00047 0.00013 -0.00034 1.05906 D37 -3.13616 0.00002 -0.00010 0.00011 0.00001 -3.13615 D38 -1.02877 0.00003 -0.00031 0.00042 0.00011 -1.02866 D39 -1.05959 0.00000 -0.00015 -0.00019 -0.00034 -1.05993 D40 1.02804 0.00002 0.00022 -0.00021 0.00001 1.02805 D41 3.13543 0.00003 0.00001 0.00010 0.00011 3.13554 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.117013 0.001800 NO RMS Displacement 0.029152 0.001200 NO Predicted change in Energy=-3.566005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000375 0.004150 0.001762 2 6 0 0.002552 -0.005911 1.516118 3 6 0 1.364942 0.001163 2.186154 4 6 0 1.296648 0.108784 3.701714 5 6 0 2.659534 0.051892 4.352370 6 8 0 2.560564 0.188993 5.688624 7 6 0 3.802588 0.141498 6.433205 8 6 0 3.465664 0.310380 7.898292 9 1 0 4.382467 0.279122 8.491309 10 1 0 2.972620 1.267064 8.079843 11 1 0 2.806867 -0.488210 8.243837 12 1 0 4.291847 -0.812861 6.231468 13 1 0 4.456411 0.935168 6.067949 14 8 0 3.707920 -0.102465 3.772740 15 1 0 0.804961 1.034522 4.010200 16 1 0 0.681066 -0.690236 4.121768 17 1 0 1.893484 -0.910533 1.887771 18 1 0 1.961233 0.814750 1.760427 19 8 0 -1.028187 -0.014087 2.153293 20 1 0 -1.012757 -0.146462 -0.368334 21 1 0 0.376774 0.966533 -0.359140 22 1 0 0.664869 -0.766856 -0.396692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514392 0.000000 3 C 2.575978 1.518257 0.000000 4 C 3.922099 2.542572 1.520911 0.000000 5 C 5.099528 3.886801 2.524091 1.511306 0.000000 6 O 6.239629 4.898084 3.705684 2.356211 1.346910 7 C 7.472941 6.216088 4.898904 3.706999 2.375811 8 C 8.629158 7.268103 6.094027 4.728269 3.645576 9 H 9.558103 8.241250 6.995549 5.700133 4.488981 10 H 8.699945 7.316028 6.238807 4.828924 3.933030 11 H 8.720941 7.304724 6.246131 4.823696 3.931530 12 H 7.609199 6.425243 5.059049 4.027443 2.635005 13 H 7.584745 6.437519 5.049543 4.033122 2.636694 14 O 5.289904 4.339517 2.831526 2.421549 1.207854 15 H 4.216374 2.819008 2.169920 1.092662 2.126519 16 H 4.233318 2.778146 2.166176 1.092621 2.125622 17 H 2.824956 2.128870 1.095253 2.164627 2.754513 18 H 2.756425 2.137662 1.094865 2.169943 2.790653 19 O 2.384495 1.211810 2.393403 2.795991 4.294133 20 H 1.088381 2.145173 3.492943 4.686555 5.984155 21 H 1.094839 2.145292 2.896020 4.251169 5.314686 22 H 1.093511 2.162531 2.784070 4.238257 5.215613 6 7 8 9 10 6 O 0.000000 7 C 1.448889 0.000000 8 C 2.390935 1.512784 0.000000 9 H 3.344024 2.142660 1.092326 0.000000 10 H 2.655175 2.160361 1.091466 1.770029 0.000000 11 H 2.654879 2.160180 1.091403 1.769903 1.770694 12 H 2.072614 1.091271 2.173143 2.511478 3.079438 13 H 2.072414 1.091242 2.173038 2.511681 2.521806 14 O 2.252107 2.673305 4.153229 4.781791 4.579019 15 H 2.571803 3.956540 4.766652 5.783556 4.616797 16 H 2.600115 3.972207 4.797640 5.808005 4.974798 17 H 4.012535 5.041073 6.331567 7.156608 6.651934 18 H 4.022623 5.067416 6.339643 7.173148 6.415801 19 O 5.041721 6.455869 7.301026 8.338561 7.264421 20 H 7.040448 8.338549 9.412867 10.381852 9.447380 21 H 6.476802 7.651982 8.840642 9.739023 8.834318 22 H 6.445027 7.570857 8.821090 9.690778 9.017438 11 12 13 14 15 11 H 0.000000 12 H 2.521942 0.000000 13 H 3.079202 1.763356 0.000000 14 O 4.577270 2.625067 2.627719 0.000000 15 H 4.924431 4.528270 4.192528 3.126707 0.000000 16 H 4.642338 4.183732 4.547834 3.103086 1.732798 17 H 6.435231 4.962801 5.239189 2.738295 3.077796 18 H 6.666888 5.298215 4.979473 2.818084 2.539044 19 O 7.212985 6.750727 6.804883 5.006109 2.812137 20 H 9.427397 8.493545 8.515131 6.279746 4.885733 21 H 9.057198 7.869571 7.612614 5.414030 4.390797 22 H 8.906432 7.555765 7.685327 5.204395 4.762907 16 17 18 19 20 16 H 0.000000 17 H 2.551319 0.000000 18 H 3.078918 1.731302 0.000000 19 O 2.693254 3.067617 3.126971 0.000000 20 H 4.829673 3.757666 3.781556 2.525147 0.000000 21 H 4.787067 3.297331 2.650682 3.041028 1.780347 22 H 4.519138 2.597866 2.972406 3.152066 1.788888 21 22 21 H 0.000000 22 H 1.757568 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.192150 0.483330 0.090670 2 6 0 -2.909457 -0.314872 -0.013984 3 6 0 -1.617437 0.482131 0.009972 4 6 0 -0.368077 -0.385152 0.019509 5 6 0 0.905885 0.426993 -0.019083 6 8 0 1.988082 -0.373402 0.029743 7 6 0 3.277503 0.286178 -0.010574 8 6 0 4.343075 -0.785833 0.051607 9 1 0 5.331707 -0.322196 0.022921 10 1 0 4.263148 -1.365637 0.972875 11 1 0 4.260971 -1.470027 -0.794737 12 1 0 3.338406 0.873302 -0.928424 13 1 0 3.340134 0.976941 0.831883 14 8 0 0.968533 1.631047 -0.091462 15 1 0 -0.340801 -1.028821 0.902037 16 1 0 -0.364155 -1.072202 -0.830060 17 1 0 -1.616133 1.150638 -0.857597 18 1 0 -1.635985 1.154853 0.873586 19 8 0 -2.918909 -1.523108 -0.106506 20 1 0 -5.048465 -0.166400 -0.080061 21 1 0 -4.267962 0.926046 1.089132 22 1 0 -4.198569 1.310569 -0.624452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1317475 0.4641705 0.4230528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0742467183 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.17D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000768 -0.000029 0.000059 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827069767 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320395 -0.000038775 -0.000226282 2 6 -0.000312539 0.000214789 0.000117151 3 6 0.000055226 0.000053636 -0.000012618 4 6 0.000024447 0.000239155 -0.000015064 5 6 0.000071877 -0.000610673 0.000024562 6 8 0.000038143 0.000175109 -0.000067947 7 6 -0.000005593 0.000019494 0.000002978 8 6 0.000002002 0.000006641 -0.000001772 9 1 -0.000000189 0.000009746 0.000012317 10 1 0.000024320 -0.000028277 -0.000010703 11 1 0.000000314 -0.000000090 -0.000000857 12 1 -0.000025688 0.000018772 0.000012101 13 1 0.000014566 -0.000005779 0.000008955 14 8 -0.000111756 0.000199755 0.000074745 15 1 -0.000031829 -0.000024010 -0.000000742 16 1 0.000037041 -0.000019081 -0.000008517 17 1 0.000041845 -0.000042414 -0.000005924 18 1 -0.000039028 -0.000037127 0.000004512 19 8 0.000223890 -0.000096049 -0.000159733 20 1 0.000095731 0.000023170 -0.000035850 21 1 -0.000169253 -0.000241108 0.000140544 22 1 -0.000253922 0.000183115 0.000148143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610673 RMS 0.000134072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337546 RMS 0.000070849 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-04 DEPred=-3.57D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.5227D-01 4.2036D-01 Trust test= 9.93D-01 RLast= 1.40D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00484 0.00518 0.00534 0.00584 0.00593 Eigenvalues --- 0.00955 0.01041 0.02381 0.03299 0.04014 Eigenvalues --- 0.04195 0.05297 0.05321 0.05364 0.05655 Eigenvalues --- 0.05659 0.05828 0.07157 0.07326 0.09558 Eigenvalues --- 0.09665 0.11280 0.12927 0.13162 0.13598 Eigenvalues --- 0.15970 0.15995 0.16000 0.16000 0.16112 Eigenvalues --- 0.16370 0.21865 0.21892 0.21947 0.24594 Eigenvalues --- 0.24999 0.25000 0.25003 0.25072 0.30273 Eigenvalues --- 0.30475 0.30619 0.30974 0.31167 0.31623 Eigenvalues --- 0.32176 0.33381 0.33953 0.34308 0.34356 Eigenvalues --- 0.34371 0.34492 0.34497 0.34553 0.34618 Eigenvalues --- 0.34647 0.38361 0.55489 0.97775 0.99918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.10514825D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14557 0.17244 0.68200 Iteration 1 RMS(Cart)= 0.00274972 RMS(Int)= 0.00003138 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00003131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00003 -0.00039 0.00032 -0.00008 2.86171 R2 2.05674 -0.00008 -0.00098 0.00060 -0.00038 2.05636 R3 2.06895 -0.00032 -0.00172 0.00087 -0.00085 2.06809 R4 2.06644 -0.00034 -0.00188 0.00098 -0.00090 2.06553 R5 2.86909 0.00009 -0.00006 0.00013 0.00008 2.86917 R6 2.28999 -0.00027 -0.00008 -0.00008 -0.00016 2.28983 R7 2.87410 0.00003 0.00017 -0.00016 0.00000 2.87411 R8 2.06973 0.00006 -0.00011 0.00026 0.00015 2.06987 R9 2.06899 -0.00005 -0.00007 -0.00005 -0.00012 2.06887 R10 2.85595 0.00004 -0.00012 0.00015 0.00003 2.85599 R11 2.06483 -0.00001 -0.00001 -0.00003 -0.00004 2.06479 R12 2.06475 -0.00001 -0.00008 0.00009 0.00001 2.06477 R13 2.54529 -0.00003 0.00001 -0.00006 -0.00004 2.54525 R14 2.28251 -0.00016 0.00007 -0.00019 -0.00011 2.28240 R15 2.73800 0.00002 0.00015 -0.00017 -0.00001 2.73799 R16 2.85875 -0.00001 -0.00007 0.00004 -0.00003 2.85872 R17 2.06220 -0.00003 -0.00013 0.00004 -0.00009 2.06211 R18 2.06215 0.00000 -0.00004 0.00003 -0.00001 2.06214 R19 2.06420 0.00001 0.00000 -0.00001 -0.00001 2.06419 R20 2.06257 -0.00004 -0.00022 0.00012 -0.00010 2.06247 R21 2.06245 -0.00000 0.00000 -0.00001 -0.00000 2.06245 A1 1.91869 0.00010 0.00185 -0.00167 0.00018 1.91886 A2 1.91220 -0.00006 -0.00026 0.00021 -0.00006 1.91214 A3 1.93747 -0.00004 -0.00034 0.00036 0.00002 1.93748 A4 1.90707 -0.00004 0.00028 -0.00059 -0.00031 1.90677 A5 1.92240 -0.00004 0.00015 -0.00038 -0.00023 1.92217 A6 1.86512 0.00008 -0.00177 0.00217 0.00040 1.86552 A7 2.02975 -0.00008 0.00134 -0.00174 -0.00023 2.02952 A8 2.12256 0.00002 -0.00228 0.00233 0.00023 2.12279 A9 2.13086 0.00006 0.00044 -0.00059 0.00001 2.13087 A10 1.98210 0.00004 0.00038 -0.00037 0.00001 1.98211 A11 1.88486 -0.00001 0.00037 -0.00046 -0.00009 1.88477 A12 1.89713 -0.00002 -0.00067 0.00076 0.00008 1.89722 A13 1.93055 -0.00002 0.00021 -0.00026 -0.00005 1.93050 A14 1.93836 0.00000 -0.00034 0.00039 0.00005 1.93842 A15 1.82327 0.00000 0.00002 -0.00004 -0.00002 1.82325 A16 1.96693 0.00004 0.00015 -0.00011 0.00004 1.96697 A17 1.94066 -0.00003 0.00016 -0.00017 -0.00001 1.94065 A18 1.93547 0.00001 0.00005 -0.00011 -0.00006 1.93541 A19 1.89246 0.00003 -0.00024 0.00041 0.00017 1.89263 A20 1.89128 -0.00005 -0.00019 0.00005 -0.00014 1.89114 A21 1.83124 0.00001 0.00003 -0.00004 -0.00000 1.83123 A22 1.93588 0.00002 0.00049 -0.00056 -0.00001 1.93587 A23 2.19068 0.00001 0.00002 -0.00009 -0.00001 2.19067 A24 2.15661 -0.00003 -0.00068 0.00065 0.00004 2.15664 A25 2.03030 0.00002 0.00002 0.00002 0.00004 2.03034 A26 1.87876 0.00003 0.00034 -0.00032 0.00002 1.87877 A27 1.89441 -0.00002 -0.00018 0.00015 -0.00004 1.89437 A28 1.89416 0.00001 0.00024 -0.00022 0.00003 1.89419 A29 1.95683 -0.00001 -0.00041 0.00040 -0.00000 1.95683 A30 1.95672 -0.00001 0.00012 -0.00014 -0.00002 1.95670 A31 1.88132 0.00001 -0.00010 0.00012 0.00002 1.88134 A32 1.91309 0.00002 0.00026 -0.00024 0.00002 1.91312 A33 1.93858 -0.00001 -0.00047 0.00047 0.00001 1.93859 A34 1.93840 -0.00000 0.00008 -0.00008 -0.00000 1.93839 A35 1.89011 -0.00001 0.00017 -0.00025 -0.00008 1.89003 A36 1.89000 -0.00000 0.00000 0.00003 0.00003 1.89003 A37 1.89232 0.00001 -0.00004 0.00005 0.00002 1.89234 D1 2.99990 -0.00002 -0.00166 0.00096 -0.00069 2.99921 D2 -0.14634 0.00004 0.00019 0.00135 0.00154 -0.14480 D3 -1.18734 -0.00005 -0.00032 -0.00067 -0.00099 -1.18833 D4 1.94961 0.00001 0.00152 -0.00028 0.00124 1.95085 D5 0.86849 -0.00001 -0.00288 0.00234 -0.00053 0.86796 D6 -2.27775 0.00005 -0.00103 0.00273 0.00170 -2.27605 D7 3.05664 0.00003 0.00075 0.00010 0.00086 3.05750 D8 -1.07875 0.00002 0.00155 -0.00082 0.00074 -1.07801 D9 0.88964 0.00001 0.00143 -0.00072 0.00071 0.89036 D10 -0.08028 -0.00003 -0.00108 -0.00030 -0.00138 -0.08166 D11 2.06751 -0.00003 -0.00028 -0.00122 -0.00150 2.06601 D12 -2.24728 -0.00004 -0.00040 -0.00112 -0.00153 -2.24880 D13 3.09681 -0.00004 0.00213 -0.00343 -0.00130 3.09551 D14 -1.05735 0.00001 0.00205 -0.00310 -0.00105 -1.05840 D15 0.97309 -0.00000 0.00223 -0.00333 -0.00110 0.97199 D16 0.97430 -0.00004 0.00122 -0.00238 -0.00116 0.97314 D17 3.10333 0.00000 0.00114 -0.00205 -0.00091 3.10242 D18 -1.14941 -0.00000 0.00131 -0.00228 -0.00096 -1.15037 D19 -1.04190 -0.00003 0.00127 -0.00241 -0.00114 -1.04303 D20 1.08714 0.00001 0.00119 -0.00208 -0.00089 1.08625 D21 3.11758 0.00000 0.00136 -0.00230 -0.00094 3.11664 D22 3.11047 -0.00013 0.00040 -0.00471 -0.00431 3.10616 D23 -0.03796 0.00008 0.00515 -0.00468 0.00047 -0.03749 D24 0.95445 -0.00014 0.00026 -0.00471 -0.00445 0.95000 D25 -2.19398 0.00007 0.00502 -0.00468 0.00033 -2.19365 D26 -1.02416 -0.00013 0.00044 -0.00490 -0.00446 -1.02862 D27 2.11060 0.00008 0.00519 -0.00487 0.00032 2.11092 D28 3.13379 0.00010 0.00274 -0.00056 0.00219 3.13597 D29 -0.00112 -0.00011 -0.00190 -0.00058 -0.00248 -0.00361 D30 -3.13936 -0.00000 0.00116 -0.00157 -0.00040 -3.13976 D31 -1.01770 -0.00001 0.00076 -0.00118 -0.00042 -1.01812 D32 1.02245 -0.00001 0.00068 -0.00108 -0.00041 1.02205 D33 3.14134 -0.00000 -0.00045 0.00053 0.00008 3.14142 D34 -1.05386 -0.00001 -0.00036 0.00036 -0.00000 -1.05387 D35 1.05363 -0.00001 -0.00067 0.00069 0.00002 1.05365 D36 1.05906 0.00000 -0.00020 0.00032 0.00012 1.05917 D37 -3.13615 -0.00000 -0.00011 0.00015 0.00004 -3.13612 D38 -1.02866 -0.00000 -0.00042 0.00048 0.00006 -1.02860 D39 -1.05993 0.00001 0.00014 -0.00003 0.00011 -1.05982 D40 1.02805 0.00001 0.00022 -0.00020 0.00003 1.02808 D41 3.13554 0.00001 -0.00008 0.00014 0.00005 3.13559 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009112 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-2.875660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000015 0.006400 0.001712 2 6 0 0.002471 -0.005458 1.516015 3 6 0 1.364839 0.001367 2.186190 4 6 0 1.296366 0.105971 3.701956 5 6 0 2.659109 0.047070 4.352772 6 8 0 2.560413 0.186909 5.688739 7 6 0 3.802529 0.140690 6.433233 8 6 0 3.465932 0.313198 7.897956 9 1 0 4.382816 0.283066 8.490899 10 1 0 2.973331 1.270464 8.077314 11 1 0 2.806892 -0.484313 8.245521 12 1 0 4.291311 -0.814319 6.233694 13 1 0 4.456631 0.933212 6.066001 14 8 0 3.707515 -0.106195 3.773013 15 1 0 0.804893 1.031205 4.012207 16 1 0 0.680452 -0.693721 4.120260 17 1 0 1.894030 -0.909481 1.886089 18 1 0 1.960617 0.816085 1.762078 19 8 0 -1.028239 -0.017103 2.153027 20 1 0 -1.011833 -0.144833 -0.368998 21 1 0 0.375794 0.969358 -0.357715 22 1 0 0.665807 -0.763173 -0.397286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514351 0.000000 3 C 2.575794 1.518298 0.000000 4 C 3.922020 2.542620 1.520913 0.000000 5 C 5.099427 3.886860 2.524144 1.511324 0.000000 6 O 6.239431 4.898132 3.705627 2.356199 1.346887 7 C 7.472724 6.216175 4.898889 3.707012 2.375814 8 C 8.628868 7.268168 6.093939 4.728253 3.645561 9 H 9.557812 8.241339 6.995491 5.700133 4.488981 10 H 8.697920 7.314686 6.237243 4.828252 3.932892 11 H 8.722370 7.306185 6.247471 4.824325 3.931629 12 H 7.610939 6.426889 5.060817 4.028192 2.635136 13 H 7.582611 6.436071 5.047815 4.032408 2.636567 14 O 5.289702 4.339533 2.831556 2.421509 1.207794 15 H 4.216885 2.819490 2.169895 1.092639 2.126646 16 H 4.232682 2.777671 2.166139 1.092627 2.125540 17 H 2.824359 2.128898 1.095330 2.164652 2.754063 18 H 2.756526 2.137713 1.094800 2.169935 2.791231 19 O 2.384537 1.211727 2.393379 2.796089 4.294127 20 H 1.088180 2.145114 3.492697 4.686508 5.983959 21 H 1.094389 2.144879 2.895975 4.251332 5.315340 22 H 1.093033 2.162145 2.783437 4.237547 5.214672 6 7 8 9 10 6 O 0.000000 7 C 1.448882 0.000000 8 C 2.390931 1.512769 0.000000 9 H 3.344024 2.142660 1.092322 0.000000 10 H 2.655162 2.160315 1.091414 1.769931 0.000000 11 H 2.654887 2.160164 1.091402 1.769920 1.770661 12 H 2.072544 1.091222 2.173088 2.511494 3.079339 13 H 2.072423 1.091238 2.173008 2.511627 2.521765 14 O 2.252057 2.673341 4.153240 4.781841 4.578343 15 H 2.570107 3.954770 4.764002 5.780997 4.613509 16 H 2.601902 3.974098 4.800393 5.810688 4.977308 17 H 4.013264 5.041998 6.333116 7.158194 6.651941 18 H 4.021727 5.066408 6.337813 7.171345 6.412040 19 O 5.041954 6.456111 7.301429 8.338959 7.264128 20 H 7.040397 8.338463 9.412901 10.381865 9.445888 21 H 6.476450 7.651548 8.839435 9.737823 8.831058 22 H 6.444525 7.570469 8.821016 9.690749 9.015498 11 12 13 14 15 11 H 0.000000 12 H 2.521875 0.000000 13 H 3.079176 1.763325 0.000000 14 O 4.577928 2.626253 2.626658 0.000000 15 H 4.921966 4.527259 4.190807 3.126677 0.000000 16 H 4.645792 4.185625 4.548884 3.103044 1.732781 17 H 6.438669 4.965650 5.237757 2.737605 3.077801 18 H 6.666502 5.299594 4.976701 2.818885 2.538711 19 O 7.214222 6.751667 6.804282 5.005962 2.813515 20 H 9.429096 8.495122 8.513254 6.279332 4.886565 21 H 9.057543 7.871433 7.610431 5.414804 4.391375 22 H 8.908431 7.557566 7.682587 5.203365 4.762643 16 17 18 19 20 16 H 0.000000 17 H 2.551635 0.000000 18 H 3.078857 1.731298 0.000000 19 O 2.692107 3.067124 3.127347 0.000000 20 H 4.828928 3.756880 3.781575 2.525311 0.000000 21 H 4.786534 3.296928 2.651166 3.041092 1.779623 22 H 4.518104 2.596872 2.972111 3.151271 1.788189 21 22 21 H 0.000000 22 H 1.757082 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.191874 0.483497 0.093953 2 6 0 -2.909526 -0.314911 -0.012752 3 6 0 -1.617409 0.482012 0.011260 4 6 0 -0.368061 -0.385322 0.017500 5 6 0 0.905901 0.426775 -0.022791 6 8 0 1.988083 -0.373444 0.028545 7 6 0 3.277518 0.286186 -0.010223 8 6 0 4.343065 -0.785630 0.055264 9 1 0 5.331710 -0.321952 0.027899 10 1 0 4.261510 -1.364262 0.977066 11 1 0 4.262598 -1.470879 -0.790382 12 1 0 3.340032 0.872110 -0.928674 13 1 0 3.338565 0.978017 0.831467 14 8 0 0.968485 1.630863 -0.093650 15 1 0 -0.339216 -1.030016 0.899201 16 1 0 -0.365790 -1.071382 -0.832882 17 1 0 -1.617166 1.152220 -0.855094 18 1 0 -1.634856 1.153064 0.876113 19 8 0 -2.919199 -1.522759 -0.109143 20 1 0 -5.048437 -0.165355 -0.077587 21 1 0 -4.267178 0.923885 1.092990 22 1 0 -4.198401 1.311637 -0.619393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1318276 0.4641607 0.4230666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0829341924 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.18D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000052 -0.000000 0.000007 Ang= -0.01 deg. 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(RB3LYP) = -499.827071643 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116968 0.000048808 -0.000039039 2 6 -0.000187196 -0.000082408 0.000093646 3 6 0.000055540 0.000049073 0.000002165 4 6 0.000007396 0.000027895 0.000001614 5 6 0.000052592 0.000108212 -0.000030396 6 8 0.000011550 -0.000018410 -0.000023346 7 6 -0.000013312 0.000031507 0.000001796 8 6 0.000010865 -0.000020289 0.000001888 9 1 0.000004030 0.000003369 0.000011987 10 1 0.000004637 0.000000356 -0.000008946 11 1 0.000001081 0.000000345 0.000002434 12 1 -0.000003255 -0.000007148 0.000011987 13 1 0.000010629 -0.000003560 0.000000451 14 8 -0.000053403 -0.000070855 0.000059091 15 1 0.000006989 -0.000019904 0.000028441 16 1 -0.000004556 -0.000023504 -0.000030590 17 1 0.000003802 -0.000005508 -0.000000946 18 1 -0.000007712 -0.000004884 -0.000001999 19 8 0.000121337 0.000003634 -0.000110935 20 1 -0.000047303 -0.000002099 -0.000053256 21 1 -0.000040858 -0.000004065 0.000027243 22 1 -0.000049823 -0.000010566 0.000056711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187196 RMS 0.000047335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161609 RMS 0.000029335 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.88D-06 DEPred=-2.88D-06 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-03 DXNew= 4.2426D-01 2.9902D-02 Trust test= 6.52D-01 RLast= 9.97D-03 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00417 0.00514 0.00531 0.00553 0.00584 Eigenvalues --- 0.01037 0.02377 0.02462 0.03917 0.04015 Eigenvalues --- 0.05036 0.05298 0.05322 0.05392 0.05656 Eigenvalues --- 0.05660 0.05825 0.07105 0.07325 0.09558 Eigenvalues --- 0.09665 0.11280 0.13101 0.13244 0.13621 Eigenvalues --- 0.15641 0.15947 0.16000 0.16000 0.16023 Eigenvalues --- 0.16410 0.21854 0.21879 0.21931 0.24337 Eigenvalues --- 0.24983 0.25001 0.25003 0.25307 0.26091 Eigenvalues --- 0.30288 0.30532 0.30622 0.30975 0.31165 Eigenvalues --- 0.31636 0.33320 0.33946 0.34290 0.34353 Eigenvalues --- 0.34383 0.34493 0.34504 0.34571 0.34618 Eigenvalues --- 0.34647 0.38371 0.55481 0.96541 0.99774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.68621105D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57494 -0.93191 0.05671 0.30027 Iteration 1 RMS(Cart)= 0.00269501 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00001 -0.00020 0.00020 0.00000 2.86171 R2 2.05636 0.00006 -0.00058 0.00060 0.00002 2.05638 R3 2.06809 -0.00003 -0.00112 0.00081 -0.00031 2.06779 R4 2.06553 -0.00004 -0.00122 0.00086 -0.00036 2.06518 R5 2.86917 0.00009 0.00003 0.00020 0.00023 2.86939 R6 2.28983 -0.00016 -0.00011 -0.00005 -0.00016 2.28967 R7 2.87411 0.00003 0.00008 -0.00002 0.00005 2.87416 R8 2.06987 0.00001 0.00002 0.00005 0.00007 2.06995 R9 2.06887 -0.00001 -0.00009 0.00003 -0.00006 2.06882 R10 2.85599 0.00003 -0.00003 0.00012 0.00009 2.85608 R11 2.06479 -0.00001 -0.00002 -0.00001 -0.00004 2.06475 R12 2.06477 0.00001 -0.00003 0.00005 0.00002 2.06479 R13 2.54525 -0.00000 -0.00001 -0.00001 -0.00002 2.54522 R14 2.28240 -0.00007 -0.00002 -0.00006 -0.00009 2.28231 R15 2.73799 0.00002 0.00006 -0.00003 0.00003 2.73802 R16 2.85872 0.00000 -0.00004 0.00004 -0.00001 2.85871 R17 2.06211 0.00000 -0.00010 0.00007 -0.00002 2.06209 R18 2.06214 0.00000 -0.00002 0.00003 0.00001 2.06215 R19 2.06419 0.00001 -0.00000 0.00002 0.00002 2.06420 R20 2.06247 -0.00000 -0.00014 0.00010 -0.00003 2.06244 R21 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 A1 1.91886 0.00006 0.00087 -0.00067 0.00019 1.91906 A2 1.91214 -0.00002 -0.00013 0.00005 -0.00008 1.91206 A3 1.93748 -0.00007 -0.00017 -0.00008 -0.00025 1.93724 A4 1.90677 -0.00002 -0.00003 -0.00019 -0.00022 1.90655 A5 1.92217 -0.00001 -0.00005 -0.00013 -0.00017 1.92200 A6 1.86552 0.00006 -0.00054 0.00106 0.00052 1.86604 A7 2.02952 -0.00005 0.00046 -0.00079 -0.00027 2.02925 A8 2.12279 -0.00001 -0.00084 0.00092 0.00013 2.12292 A9 2.13087 0.00006 0.00021 -0.00013 0.00014 2.13101 A10 1.98211 0.00004 0.00018 -0.00004 0.00014 1.98225 A11 1.88477 -0.00003 0.00009 -0.00028 -0.00018 1.88459 A12 1.89722 -0.00001 -0.00023 0.00033 0.00010 1.89732 A13 1.93050 -0.00001 0.00006 -0.00014 -0.00008 1.93042 A14 1.93842 -0.00001 -0.00012 0.00016 0.00004 1.93846 A15 1.82325 0.00001 -0.00000 -0.00003 -0.00003 1.82322 A16 1.96697 0.00003 0.00009 0.00001 0.00010 1.96707 A17 1.94065 0.00001 0.00006 0.00006 0.00012 1.94077 A18 1.93541 -0.00003 -0.00001 -0.00020 -0.00021 1.93520 A19 1.89263 -0.00001 0.00001 0.00012 0.00014 1.89277 A20 1.89114 -0.00001 -0.00018 0.00003 -0.00015 1.89099 A21 1.83123 0.00001 0.00001 -0.00001 0.00000 1.83123 A22 1.93587 0.00002 0.00021 -0.00019 0.00004 1.93590 A23 2.19067 0.00001 0.00001 -0.00000 0.00003 2.19070 A24 2.15664 -0.00004 -0.00027 0.00019 -0.00007 2.15658 A25 2.03034 0.00001 0.00003 0.00000 0.00003 2.03037 A26 1.87877 0.00002 0.00016 -0.00008 0.00007 1.87885 A27 1.89437 -0.00001 -0.00010 0.00006 -0.00004 1.89433 A28 1.89419 -0.00000 0.00012 -0.00006 0.00007 1.89425 A29 1.95683 -0.00002 -0.00018 0.00008 -0.00009 1.95673 A30 1.95670 -0.00000 0.00004 -0.00005 -0.00000 1.95669 A31 1.88134 0.00001 -0.00003 0.00003 0.00000 1.88134 A32 1.91312 0.00001 0.00013 -0.00007 0.00006 1.91318 A33 1.93859 -0.00002 -0.00020 0.00014 -0.00006 1.93853 A34 1.93839 0.00000 0.00003 -0.00001 0.00002 1.93842 A35 1.89003 -0.00000 0.00003 -0.00009 -0.00006 1.88998 A36 1.89003 -0.00001 0.00002 -0.00000 0.00001 1.89004 A37 1.89234 0.00000 -0.00001 0.00003 0.00002 1.89236 D1 2.99921 0.00001 -0.00040 0.00114 0.00074 2.99995 D2 -0.14480 -0.00001 0.00027 0.00021 0.00047 -0.14433 D3 -1.18833 0.00000 0.00002 0.00053 0.00055 -1.18778 D4 1.95085 -0.00001 0.00069 -0.00041 0.00028 1.95113 D5 0.86796 0.00002 -0.00082 0.00181 0.00099 0.86895 D6 -2.27605 0.00001 -0.00015 0.00088 0.00073 -2.27532 D7 3.05750 -0.00001 0.00008 -0.00109 -0.00100 3.05649 D8 -1.07801 -0.00001 0.00035 -0.00150 -0.00115 -1.07916 D9 0.89036 -0.00002 0.00028 -0.00151 -0.00123 0.88913 D10 -0.08166 0.00000 -0.00058 -0.00015 -0.00074 -0.08240 D11 2.06601 0.00000 -0.00032 -0.00056 -0.00088 2.06512 D12 -2.24880 -0.00001 -0.00039 -0.00058 -0.00096 -2.24977 D13 3.09551 -0.00002 0.00015 -0.00235 -0.00220 3.09331 D14 -1.05840 -0.00001 0.00028 -0.00214 -0.00186 -1.06026 D15 0.97199 -0.00002 0.00033 -0.00224 -0.00192 0.97007 D16 0.97314 -0.00002 -0.00014 -0.00185 -0.00199 0.97115 D17 3.10242 -0.00000 -0.00001 -0.00164 -0.00166 3.10077 D18 -1.15037 -0.00001 0.00003 -0.00175 -0.00172 -1.15209 D19 -1.04303 -0.00001 -0.00010 -0.00183 -0.00193 -1.04496 D20 1.08625 0.00000 0.00002 -0.00162 -0.00159 1.08466 D21 3.11664 -0.00000 0.00007 -0.00172 -0.00165 3.11499 D22 3.10616 0.00001 -0.00268 -0.00022 -0.00290 3.10326 D23 -0.03749 -0.00003 0.00289 -0.00632 -0.00343 -0.04092 D24 0.95000 -0.00001 -0.00283 -0.00039 -0.00322 0.94678 D25 -2.19365 -0.00005 0.00274 -0.00649 -0.00375 -2.19740 D26 -1.02862 -0.00001 -0.00276 -0.00046 -0.00322 -1.03183 D27 2.11092 -0.00005 0.00281 -0.00655 -0.00374 2.10718 D28 3.13597 -0.00003 0.00283 -0.00341 -0.00058 3.13539 D29 -0.00361 0.00001 -0.00261 0.00254 -0.00007 -0.00368 D30 -3.13976 0.00000 0.00028 -0.00081 -0.00053 -3.14029 D31 -1.01812 -0.00001 0.00010 -0.00072 -0.00062 -1.01874 D32 1.02205 -0.00001 0.00007 -0.00067 -0.00061 1.02144 D33 3.14142 -0.00000 -0.00016 0.00019 0.00003 3.14145 D34 -1.05387 -0.00000 -0.00016 0.00013 -0.00004 -1.05390 D35 1.05365 -0.00001 -0.00028 0.00024 -0.00004 1.05361 D36 1.05917 0.00000 -0.00003 0.00012 0.00009 1.05926 D37 -3.13612 -0.00000 -0.00003 0.00005 0.00002 -3.13609 D38 -1.02860 -0.00000 -0.00015 0.00017 0.00002 -1.02858 D39 -1.05982 0.00001 0.00012 0.00004 0.00016 -1.05966 D40 1.02808 0.00001 0.00011 -0.00002 0.00009 1.02817 D41 3.13559 0.00000 -0.00000 0.00010 0.00009 3.13568 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010187 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-7.050797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000203 0.007895 0.001599 2 6 0 0.002284 -0.007045 1.515878 3 6 0 1.364737 0.002092 2.186124 4 6 0 1.296225 0.104817 3.702044 5 6 0 2.658937 0.045200 4.352971 6 8 0 2.560449 0.187005 5.688734 7 6 0 3.802450 0.139595 6.433375 8 6 0 3.466253 0.315413 7.897793 9 1 0 4.383068 0.284510 8.490819 10 1 0 2.975661 1.274018 8.075389 11 1 0 2.805567 -0.480095 8.246817 12 1 0 4.289209 -0.816804 6.235627 13 1 0 4.458265 0.930052 6.064741 14 8 0 3.707092 -0.110617 3.773537 15 1 0 0.804416 1.029429 4.013547 16 1 0 0.680534 -0.695682 4.119157 17 1 0 1.895784 -0.907380 1.884991 18 1 0 1.958830 0.818438 1.762855 19 8 0 -1.028405 -0.022493 2.152676 20 1 0 -1.011188 -0.144549 -0.369892 21 1 0 0.373961 0.972271 -0.355632 22 1 0 0.667357 -0.759670 -0.398471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514354 0.000000 3 C 2.575682 1.518417 0.000000 4 C 3.922035 2.542856 1.520940 0.000000 5 C 5.099480 3.887111 2.524290 1.511371 0.000000 6 O 6.239427 4.898428 3.705698 2.356259 1.346875 7 C 7.472762 6.216474 4.899030 3.707094 2.375840 8 C 8.628902 7.268556 6.094071 4.728391 3.645619 9 H 9.557870 8.241728 6.995661 5.700286 4.489063 10 H 8.697270 7.315004 6.236691 4.828425 3.932773 11 H 8.723063 7.306690 6.248240 4.824438 3.931854 12 H 7.611754 6.427244 5.061779 4.028198 2.635381 13 H 7.581977 6.436309 5.047247 4.032598 2.636419 14 O 5.289857 4.339741 2.831821 2.421529 1.207747 15 H 4.217347 2.820646 2.169990 1.092619 2.126773 16 H 4.232276 2.776924 2.166019 1.092638 2.125477 17 H 2.824556 2.128894 1.095368 2.164646 2.753313 18 H 2.755943 2.137870 1.094770 2.169966 2.792266 19 O 2.384552 1.211640 2.393502 2.796543 4.294458 20 H 1.088190 2.145265 3.492813 4.686897 5.984251 21 H 1.094225 2.144703 2.895411 4.250621 5.315216 22 H 1.092844 2.161828 2.783299 4.237574 5.214442 6 7 8 9 10 6 O 0.000000 7 C 1.448897 0.000000 8 C 2.391006 1.512765 0.000000 9 H 3.344118 2.142707 1.092330 0.000000 10 H 2.655206 2.160256 1.091396 1.769887 0.000000 11 H 2.654975 2.160177 1.091402 1.769934 1.770658 12 H 2.072518 1.091209 2.173009 2.511493 3.079232 13 H 2.072488 1.091241 2.173004 2.511620 2.521732 14 O 2.251965 2.673282 4.153190 4.781822 4.578006 15 H 2.568966 3.954185 4.762621 5.779933 4.612233 16 H 2.603227 3.974878 4.802149 5.812139 4.979869 17 H 4.013467 5.041759 6.333671 7.158502 6.651741 18 H 4.021589 5.066905 6.337415 7.171298 6.410116 19 O 5.042566 6.456610 7.302226 8.339685 7.265812 20 H 7.040843 8.338843 9.413483 10.382403 9.446167 21 H 6.475472 7.651046 8.838142 9.736820 8.828478 22 H 6.444692 7.570443 8.821429 9.691042 9.015013 11 12 13 14 15 11 H 0.000000 12 H 2.521795 0.000000 13 H 3.079185 1.763318 0.000000 14 O 4.578154 2.626680 2.626189 0.000000 15 H 4.919740 4.526588 4.191406 3.127753 0.000000 16 H 4.647560 4.185289 4.549677 3.101904 1.732775 17 H 6.440738 4.966359 5.235721 2.735375 3.077834 18 H 6.666702 5.301922 4.976531 2.821774 2.538267 19 O 7.214381 6.751180 6.805523 5.005985 2.815779 20 H 9.430158 8.495823 8.513177 6.279437 4.887656 21 H 9.056722 7.872398 7.609502 5.415944 4.390704 22 H 8.910169 7.558593 7.681097 5.202587 4.762936 16 17 18 19 20 16 H 0.000000 17 H 2.552087 0.000000 18 H 3.078759 1.731282 0.000000 19 O 2.690856 3.066848 3.127730 0.000000 20 H 4.828792 3.757245 3.781132 2.525577 0.000000 21 H 4.785373 3.296881 2.650181 3.041018 1.779362 22 H 4.518100 2.597123 2.971474 3.150776 1.787934 21 22 21 H 0.000000 22 H 1.757139 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.191759 0.483605 0.097048 2 6 0 -2.909740 -0.314893 -0.012933 3 6 0 -1.617444 0.481901 0.013179 4 6 0 -0.368042 -0.385415 0.017352 5 6 0 0.905969 0.426645 -0.023865 6 8 0 1.988156 -0.373428 0.029297 7 6 0 3.277613 0.286110 -0.010876 8 6 0 4.343224 -0.785438 0.057797 9 1 0 5.331876 -0.321810 0.029499 10 1 0 4.261428 -1.361525 0.981149 11 1 0 4.263047 -1.473001 -0.785996 12 1 0 3.340384 0.869464 -0.930928 13 1 0 3.338452 0.980284 0.828903 14 8 0 0.968607 1.630527 -0.097320 15 1 0 -0.338202 -1.031004 0.898341 16 1 0 -0.366815 -1.070609 -0.833745 17 1 0 -1.617177 1.154120 -0.851664 18 1 0 -1.634893 1.150976 0.879525 19 8 0 -2.919714 -1.522345 -0.113090 20 1 0 -5.048802 -0.164364 -0.075495 21 1 0 -4.266085 0.921031 1.097279 22 1 0 -4.198515 1.313316 -0.614177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1319591 0.4641053 0.4230513 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0758194226 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.19D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000004 0.000012 Ang= -0.00 deg. 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(RB3LYP) = -499.827072533 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024943 0.000024170 0.000030222 2 6 -0.000062365 -0.000012575 0.000054309 3 6 0.000041837 -0.000009729 0.000007088 4 6 0.000001629 0.000040108 -0.000004428 5 6 -0.000001498 0.000070501 -0.000011688 6 8 -0.000001624 0.000007190 0.000005800 7 6 -0.000005111 0.000022597 -0.000001540 8 6 0.000004787 -0.000016256 0.000000690 9 1 0.000002653 -0.000001390 0.000002577 10 1 -0.000005223 0.000009957 -0.000002526 11 1 0.000001015 0.000000905 0.000002597 12 1 0.000004033 -0.000014541 0.000003393 13 1 0.000002130 -0.000004834 -0.000002440 14 8 0.000002445 -0.000065061 0.000006981 15 1 0.000005298 -0.000016211 0.000028654 16 1 -0.000002749 -0.000029255 -0.000024509 17 1 -0.000002346 0.000010888 0.000014204 18 1 -0.000009489 0.000011917 -0.000014895 19 8 0.000037723 -0.000016590 -0.000040994 20 1 -0.000055178 -0.000010823 -0.000029144 21 1 0.000024736 0.000064208 -0.000015262 22 1 0.000042238 -0.000065175 -0.000009090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070501 RMS 0.000026173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074911 RMS 0.000018039 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.89D-07 DEPred=-7.05D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.05D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00509 0.00531 0.00541 0.00584 Eigenvalues --- 0.01037 0.02367 0.02847 0.03853 0.04071 Eigenvalues --- 0.05108 0.05308 0.05334 0.05419 0.05658 Eigenvalues --- 0.05670 0.05835 0.07194 0.07569 0.09564 Eigenvalues --- 0.09667 0.11291 0.13225 0.13308 0.13626 Eigenvalues --- 0.15985 0.16000 0.16003 0.16007 0.16444 Eigenvalues --- 0.16658 0.21870 0.21915 0.22234 0.24873 Eigenvalues --- 0.25000 0.25001 0.25099 0.25634 0.30285 Eigenvalues --- 0.30512 0.30656 0.30974 0.31194 0.31641 Eigenvalues --- 0.33485 0.33923 0.34263 0.34346 0.34371 Eigenvalues --- 0.34462 0.34504 0.34536 0.34617 0.34647 Eigenvalues --- 0.38244 0.44698 0.55665 0.98927 1.04670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.69853188D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83318 -0.20526 0.01192 0.02652 Iteration 1 RMS(Cart)= 0.01951388 RMS(Int)= 0.00015082 Iteration 2 RMS(Cart)= 0.00020416 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00002 -0.00002 0.00028 0.00025 2.86197 R2 2.05638 0.00006 -0.00008 0.00033 0.00025 2.05663 R3 2.06779 0.00007 -0.00086 0.00005 -0.00082 2.06697 R4 2.06518 0.00007 -0.00097 0.00007 -0.00091 2.06427 R5 2.86939 0.00004 0.00046 0.00052 0.00098 2.87037 R6 2.28967 -0.00005 -0.00036 -0.00037 -0.00073 2.28894 R7 2.87416 0.00000 0.00011 -0.00001 0.00010 2.87426 R8 2.06995 -0.00001 0.00017 0.00006 0.00023 2.07018 R9 2.06882 0.00001 -0.00014 -0.00004 -0.00018 2.06864 R10 2.85608 0.00000 0.00018 0.00009 0.00027 2.85635 R11 2.06475 -0.00001 -0.00008 -0.00013 -0.00022 2.06454 R12 2.06479 0.00001 0.00004 0.00017 0.00021 2.06500 R13 2.54522 0.00001 -0.00005 -0.00000 -0.00005 2.54517 R14 2.28231 0.00001 -0.00020 -0.00013 -0.00033 2.28198 R15 2.73802 0.00000 0.00006 -0.00003 0.00004 2.73806 R16 2.85871 0.00000 -0.00002 -0.00000 -0.00003 2.85869 R17 2.06209 0.00001 -0.00007 0.00005 -0.00002 2.06206 R18 2.06215 -0.00000 0.00001 -0.00002 -0.00001 2.06213 R19 2.06420 0.00000 0.00003 0.00002 0.00005 2.06425 R20 2.06244 0.00001 -0.00010 0.00003 -0.00007 2.06237 R21 2.06245 -0.00000 -0.00000 -0.00001 -0.00001 2.06244 A1 1.91906 0.00002 0.00050 0.00019 0.00069 1.91975 A2 1.91206 -0.00001 -0.00018 -0.00001 -0.00019 1.91187 A3 1.93724 -0.00003 -0.00050 -0.00067 -0.00117 1.93606 A4 1.90655 0.00000 -0.00048 -0.00028 -0.00075 1.90580 A5 1.92200 0.00000 -0.00039 -0.00040 -0.00079 1.92121 A6 1.86604 0.00002 0.00104 0.00120 0.00224 1.86828 A7 2.02925 -0.00002 -0.00053 -0.00087 -0.00139 2.02786 A8 2.12292 -0.00001 0.00021 0.00069 0.00091 2.12383 A9 2.13101 0.00003 0.00029 0.00018 0.00048 2.13149 A10 1.98225 0.00001 0.00029 0.00009 0.00038 1.98263 A11 1.88459 -0.00001 -0.00036 -0.00055 -0.00091 1.88368 A12 1.89732 -0.00001 0.00019 0.00028 0.00047 1.89778 A13 1.93042 -0.00001 -0.00016 -0.00045 -0.00060 1.92982 A14 1.93846 0.00000 0.00008 0.00046 0.00054 1.93900 A15 1.82322 0.00000 -0.00007 0.00015 0.00008 1.82329 A16 1.96707 0.00001 0.00021 0.00006 0.00028 1.96735 A17 1.94077 0.00001 0.00024 0.00080 0.00104 1.94181 A18 1.93520 -0.00002 -0.00043 -0.00094 -0.00138 1.93382 A19 1.89277 -0.00000 0.00029 0.00078 0.00107 1.89383 A20 1.89099 -0.00000 -0.00033 -0.00086 -0.00119 1.88980 A21 1.83123 0.00000 0.00000 0.00016 0.00016 1.83139 A22 1.93590 0.00000 0.00009 -0.00011 -0.00001 1.93589 A23 2.19070 0.00000 0.00005 -0.00002 0.00004 2.19074 A24 2.15658 -0.00001 -0.00015 0.00012 -0.00003 2.15655 A25 2.03037 -0.00001 0.00007 -0.00004 0.00003 2.03040 A26 1.87885 0.00001 0.00017 0.00001 0.00017 1.87902 A27 1.89433 -0.00000 -0.00010 -0.00006 -0.00016 1.89417 A28 1.89425 -0.00000 0.00015 0.00005 0.00020 1.89446 A29 1.95673 -0.00001 -0.00021 -0.00010 -0.00030 1.95643 A30 1.95669 0.00000 -0.00001 0.00007 0.00006 1.95675 A31 1.88134 0.00000 0.00000 0.00003 0.00003 1.88138 A32 1.91318 0.00000 0.00014 -0.00002 0.00011 1.91329 A33 1.93853 -0.00001 -0.00014 -0.00001 -0.00015 1.93838 A34 1.93842 0.00000 0.00005 0.00009 0.00013 1.93855 A35 1.88998 0.00000 -0.00012 -0.00010 -0.00022 1.88976 A36 1.89004 -0.00000 0.00003 0.00001 0.00004 1.89008 A37 1.89236 0.00000 0.00004 0.00004 0.00008 1.89244 D1 2.99995 -0.00000 0.00110 0.00208 0.00318 3.00313 D2 -0.14433 -0.00000 0.00140 0.00239 0.00380 -0.14053 D3 -1.18778 0.00001 0.00072 0.00185 0.00256 -1.18522 D4 1.95113 0.00001 0.00102 0.00216 0.00318 1.95431 D5 0.86895 0.00000 0.00158 0.00291 0.00449 0.87344 D6 -2.27532 0.00000 0.00188 0.00322 0.00510 -2.27022 D7 3.05649 -0.00000 -0.00163 -0.00458 -0.00621 3.05028 D8 -1.07916 -0.00001 -0.00191 -0.00549 -0.00740 -1.08656 D9 0.88913 -0.00001 -0.00208 -0.00546 -0.00753 0.88159 D10 -0.08240 -0.00000 -0.00194 -0.00489 -0.00683 -0.08923 D11 2.06512 -0.00001 -0.00221 -0.00580 -0.00802 2.05711 D12 -2.24977 -0.00001 -0.00238 -0.00577 -0.00815 -2.25792 D13 3.09331 -0.00002 -0.00452 -0.01129 -0.01580 3.07751 D14 -1.06026 -0.00001 -0.00381 -0.00964 -0.01345 -1.07371 D15 0.97007 -0.00001 -0.00393 -0.00954 -0.01347 0.95661 D16 0.97115 -0.00002 -0.00413 -0.01031 -0.01444 0.95671 D17 3.10077 -0.00001 -0.00343 -0.00866 -0.01208 3.08868 D18 -1.15209 -0.00000 -0.00354 -0.00856 -0.01210 -1.16419 D19 -1.04496 -0.00002 -0.00400 -0.01049 -0.01449 -1.05945 D20 1.08466 -0.00001 -0.00329 -0.00885 -0.01214 1.07252 D21 3.11499 -0.00000 -0.00341 -0.00875 -0.01215 3.10283 D22 3.10326 0.00001 -0.00641 -0.01539 -0.02180 3.08146 D23 -0.04092 -0.00003 -0.00667 -0.01691 -0.02358 -0.06449 D24 0.94678 -0.00001 -0.00707 -0.01702 -0.02410 0.92268 D25 -2.19740 -0.00005 -0.00733 -0.01853 -0.02587 -2.22327 D26 -1.03183 -0.00001 -0.00705 -0.01717 -0.02422 -1.05605 D27 2.10718 -0.00005 -0.00732 -0.01868 -0.02599 2.08119 D28 3.13539 -0.00003 -0.00079 -0.00264 -0.00343 3.13196 D29 -0.00368 0.00000 -0.00053 -0.00116 -0.00170 -0.00537 D30 -3.14029 -0.00000 -0.00108 -0.00238 -0.00345 3.13944 D31 -1.01874 -0.00001 -0.00129 -0.00253 -0.00381 -1.02255 D32 1.02144 -0.00001 -0.00126 -0.00249 -0.00375 1.01769 D33 3.14145 -0.00000 0.00006 0.00014 0.00020 -3.14153 D34 -1.05390 -0.00000 -0.00009 -0.00000 -0.00009 -1.05399 D35 1.05361 -0.00000 -0.00010 0.00009 -0.00000 1.05361 D36 1.05926 0.00000 0.00019 0.00028 0.00047 1.05973 D37 -3.13609 -0.00000 0.00005 0.00013 0.00018 -3.13592 D38 -1.02858 -0.00000 0.00004 0.00022 0.00026 -1.02832 D39 -1.05966 0.00000 0.00035 0.00025 0.00060 -1.05906 D40 1.02817 0.00000 0.00020 0.00011 0.00031 1.02848 D41 3.13568 0.00000 0.00019 0.00020 0.00039 3.13608 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.073241 0.001800 NO RMS Displacement 0.019517 0.001200 NO Predicted change in Energy=-2.860962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001300 0.018851 0.001335 2 6 0 0.001927 -0.017327 1.515390 3 6 0 1.364610 0.007463 2.185942 4 6 0 1.295247 0.096308 3.702751 5 6 0 2.657531 0.030555 4.354315 6 8 0 2.560532 0.187324 5.688484 7 6 0 3.801617 0.131526 6.434108 8 6 0 3.468096 0.331598 7.896008 9 1 0 4.384355 0.295271 8.489631 10 1 0 2.991775 1.299618 8.060695 11 1 0 2.795789 -0.449357 8.255533 12 1 0 4.273978 -0.834631 6.249373 13 1 0 4.469290 0.907054 6.055216 14 8 0 3.703786 -0.143015 3.776857 15 1 0 0.801469 1.016579 4.023456 16 1 0 0.680826 -0.709879 4.110985 17 1 0 1.908592 -0.892019 1.877533 18 1 0 1.946653 0.835510 1.768957 19 8 0 -1.028108 -0.061251 2.151185 20 1 0 -1.007115 -0.143639 -0.374347 21 1 0 0.360057 0.993604 -0.341496 22 1 0 0.679485 -0.733743 -0.407233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514487 0.000000 3 C 2.575121 1.518934 0.000000 4 C 3.921834 2.543647 1.520991 0.000000 5 C 5.099425 3.887675 2.524682 1.511514 0.000000 6 O 6.238728 4.899292 3.705453 2.356346 1.346846 7 C 7.472327 6.217201 4.899114 3.707215 2.375851 8 C 8.627998 7.269688 6.093814 4.728640 3.645714 9 H 9.557131 8.242781 6.995584 5.700561 4.489191 10 H 8.691179 7.315364 6.231377 4.828855 3.931856 11 H 8.726979 7.309025 6.252751 4.824645 3.933056 12 H 7.617230 6.428764 5.068039 4.027998 2.636796 13 H 7.576366 6.435980 5.041785 4.033107 2.635107 14 O 5.290479 4.339792 2.832914 2.421534 1.207574 15 H 4.220568 2.828184 2.170691 1.092505 2.127598 16 H 4.228715 2.770857 2.165163 1.092752 2.124809 17 H 2.826228 2.128757 1.095491 2.164348 2.747089 18 H 2.752420 2.138595 1.094675 2.170325 2.799531 19 O 2.384943 1.211254 2.393956 2.798242 4.294897 20 H 1.088320 2.145979 3.493277 4.688408 5.984999 21 H 1.093793 2.144356 2.893016 4.246841 5.315683 22 H 1.092364 2.160744 2.782685 4.237937 5.212404 6 7 8 9 10 6 O 0.000000 7 C 1.448917 0.000000 8 C 2.391160 1.512751 0.000000 9 H 3.344309 2.142795 1.092355 0.000000 10 H 2.655287 2.160108 1.091359 1.769740 0.000000 11 H 2.655267 2.160255 1.091396 1.769976 1.770673 12 H 2.072410 1.091197 2.172773 2.511497 3.078953 13 H 2.072646 1.091234 2.173028 2.511547 2.521726 14 O 2.251771 2.673187 4.153097 4.781790 4.575961 15 H 2.560134 3.949107 4.751500 5.770969 4.601831 16 H 2.612809 3.980477 4.814556 5.822284 4.997877 17 H 4.014144 5.039202 6.336508 7.159532 6.648913 18 H 4.019911 5.069529 6.333204 7.169499 6.394814 19 O 5.045058 6.458083 7.305694 8.342527 7.275557 20 H 7.042412 8.339945 9.415526 10.384156 9.445848 21 H 6.469377 7.648289 8.829192 9.729926 8.810017 22 H 6.445500 7.569699 8.823554 9.692219 9.010385 11 12 13 14 15 11 H 0.000000 12 H 2.521538 0.000000 13 H 3.079261 1.763324 0.000000 14 O 4.580048 2.629979 2.622893 0.000000 15 H 4.902729 4.521062 4.194396 3.135110 0.000000 16 H 4.660280 4.183181 4.554884 3.093746 1.732880 17 H 6.454606 4.971049 5.219854 2.718668 3.077897 18 H 6.666902 5.317889 4.974016 2.841952 2.535153 19 O 7.213589 6.745767 6.811788 5.004029 2.830983 20 H 9.435590 8.499475 8.510832 6.278939 4.894666 21 H 9.051178 7.880405 7.603369 5.425242 4.387275 22 H 8.922058 7.565775 7.669295 5.196341 4.765450 16 17 18 19 20 16 H 0.000000 17 H 2.555170 0.000000 18 H 3.078253 1.731356 0.000000 19 O 2.679923 3.064191 3.130412 0.000000 20 H 4.825762 3.759306 3.778522 2.526963 0.000000 21 H 4.778006 3.298125 2.645051 3.041904 1.778640 22 H 4.518281 2.599213 2.967166 3.148590 1.787155 21 22 21 H 0.000000 22 H 1.757864 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.190727 0.483461 0.119394 2 6 0 -2.910396 -0.314553 -0.013263 3 6 0 -1.617257 0.481255 0.027227 4 6 0 -0.367928 -0.386192 0.016039 5 6 0 0.906106 0.425691 -0.032550 6 8 0 1.988312 -0.373267 0.034451 7 6 0 3.277764 0.285658 -0.015424 8 6 0 4.343568 -0.783941 0.076436 9 1 0 5.332199 -0.320646 0.041714 10 1 0 4.259731 -1.341938 1.010607 11 1 0 4.265718 -1.487784 -0.754039 12 1 0 3.342589 0.850783 -0.946629 13 1 0 3.336592 0.996212 0.810677 14 8 0 0.968694 1.628185 -0.123794 15 1 0 -0.330527 -1.038144 0.891897 16 1 0 -0.374552 -1.065083 -0.840214 17 1 0 -1.616894 1.167694 -0.826530 18 1 0 -1.634579 1.135859 0.904443 19 8 0 -2.921783 -1.518903 -0.141895 20 1 0 -5.050183 -0.159097 -0.061980 21 1 0 -4.259516 0.899694 1.128553 22 1 0 -4.199130 1.326052 -0.575752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1320644 0.4638861 0.4231180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0595137129 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.23D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000027 0.000050 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827076562 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571771 -0.000046043 0.000256932 2 6 0.000541853 0.000122155 -0.000164386 3 6 -0.000070174 -0.000181613 0.000003914 4 6 -0.000005971 0.000045197 -0.000012309 5 6 -0.000239226 0.000086155 0.000042211 6 8 -0.000012908 0.000051361 0.000075725 7 6 0.000014626 -0.000010754 0.000001537 8 6 0.000004646 0.000003277 0.000007519 9 1 -0.000003393 -0.000018226 -0.000019095 10 1 -0.000030991 0.000029574 0.000009411 11 1 -0.000000955 0.000001896 0.000000220 12 1 0.000026822 -0.000027928 -0.000018770 13 1 -0.000019411 -0.000006466 -0.000006721 14 8 0.000210177 -0.000099248 -0.000134346 15 1 0.000011501 -0.000013696 0.000026818 16 1 -0.000005362 -0.000044766 -0.000016413 17 1 -0.000023036 0.000066410 0.000068890 18 1 -0.000009868 0.000066059 -0.000047027 19 8 -0.000339754 -0.000051479 0.000200334 20 1 -0.000030742 -0.000035416 0.000072613 21 1 0.000238053 0.000207104 -0.000144878 22 1 0.000315885 -0.000143554 -0.000202179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571771 RMS 0.000145143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395871 RMS 0.000080438 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-06 DEPred=-2.86D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 4.2426D-01 2.2559D-01 Trust test= 1.41D+00 RLast= 7.52D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00509 0.00533 0.00542 0.00584 Eigenvalues --- 0.01043 0.02365 0.02837 0.03848 0.04067 Eigenvalues --- 0.05134 0.05309 0.05339 0.05436 0.05659 Eigenvalues --- 0.05672 0.05836 0.07220 0.08118 0.09568 Eigenvalues --- 0.09676 0.11296 0.13247 0.13304 0.13628 Eigenvalues --- 0.15996 0.16000 0.16016 0.16062 0.16447 Eigenvalues --- 0.17460 0.21870 0.21918 0.22361 0.24996 Eigenvalues --- 0.24998 0.25013 0.25819 0.26734 0.30302 Eigenvalues --- 0.30538 0.30765 0.30976 0.31372 0.31653 Eigenvalues --- 0.33469 0.33920 0.34268 0.34341 0.34365 Eigenvalues --- 0.34432 0.34505 0.34545 0.34620 0.34647 Eigenvalues --- 0.38324 0.43570 0.55718 0.99368 1.15129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.94781559D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.71558 -1.71558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.03325098 RMS(Int)= 0.00044103 Iteration 2 RMS(Cart)= 0.00060260 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 0.00002 0.00043 -0.00001 0.00042 2.86239 R2 2.05663 0.00001 0.00042 0.00012 0.00054 2.05717 R3 2.06697 0.00031 -0.00140 0.00137 -0.00003 2.06694 R4 2.06427 0.00037 -0.00155 0.00160 0.00004 2.06431 R5 2.87037 -0.00015 0.00167 -0.00067 0.00100 2.87137 R6 2.28894 0.00040 -0.00125 0.00061 -0.00064 2.28830 R7 2.87426 -0.00004 0.00016 -0.00013 0.00003 2.87429 R8 2.07018 -0.00009 0.00040 -0.00029 0.00011 2.07029 R9 2.06864 0.00006 -0.00031 0.00024 -0.00007 2.06857 R10 2.85635 -0.00006 0.00046 -0.00019 0.00028 2.85663 R11 2.06454 -0.00001 -0.00037 0.00001 -0.00036 2.06418 R12 2.06500 0.00003 0.00037 0.00004 0.00041 2.06541 R13 2.54517 0.00005 -0.00009 0.00011 0.00002 2.54519 R14 2.28198 0.00026 -0.00056 0.00032 -0.00024 2.28175 R15 2.73806 -0.00002 0.00006 -0.00003 0.00003 2.73809 R16 2.85869 0.00001 -0.00005 0.00005 0.00000 2.85869 R17 2.06206 0.00004 -0.00004 0.00014 0.00010 2.06216 R18 2.06213 -0.00001 -0.00002 -0.00002 -0.00005 2.06209 R19 2.06425 -0.00001 0.00008 -0.00004 0.00004 2.06430 R20 2.06237 0.00004 -0.00012 0.00016 0.00004 2.06241 R21 2.06244 -0.00000 -0.00002 0.00000 -0.00002 2.06242 A1 1.91975 -0.00011 0.00119 -0.00083 0.00036 1.92011 A2 1.91187 0.00006 -0.00033 0.00038 0.00004 1.91191 A3 1.93606 0.00009 -0.00201 0.00069 -0.00132 1.93474 A4 1.90580 0.00008 -0.00129 0.00095 -0.00034 1.90546 A5 1.92121 0.00004 -0.00135 0.00063 -0.00072 1.92049 A6 1.86828 -0.00016 0.00384 -0.00182 0.00202 1.87030 A7 2.02786 0.00017 -0.00238 0.00085 -0.00153 2.02633 A8 2.12383 -0.00009 0.00156 -0.00039 0.00117 2.12500 A9 2.13149 -0.00007 0.00082 -0.00045 0.00037 2.13186 A10 1.98263 -0.00006 0.00065 -0.00038 0.00027 1.98289 A11 1.88368 0.00005 -0.00156 0.00047 -0.00110 1.88258 A12 1.89778 -0.00001 0.00080 -0.00021 0.00059 1.89838 A13 1.92982 -0.00002 -0.00104 -0.00019 -0.00123 1.92859 A14 1.93900 0.00004 0.00093 0.00014 0.00107 1.94006 A15 1.82329 0.00001 0.00013 0.00023 0.00037 1.82366 A16 1.96735 -0.00004 0.00047 -0.00022 0.00025 1.96760 A17 1.94181 0.00003 0.00179 0.00007 0.00186 1.94367 A18 1.93382 -0.00000 -0.00236 0.00001 -0.00235 1.93147 A19 1.89383 0.00001 0.00183 0.00010 0.00192 1.89575 A20 1.88980 0.00001 -0.00204 -0.00005 -0.00209 1.88772 A21 1.83139 0.00000 0.00027 0.00011 0.00038 1.83177 A22 1.93589 -0.00000 -0.00002 0.00002 -0.00001 1.93589 A23 2.19074 -0.00002 0.00006 -0.00007 -0.00001 2.19073 A24 2.15655 0.00002 -0.00005 0.00005 0.00000 2.15655 A25 2.03040 -0.00002 0.00004 -0.00006 -0.00002 2.03038 A26 1.87902 -0.00003 0.00030 -0.00018 0.00012 1.87914 A27 1.89417 0.00001 -0.00027 0.00012 -0.00015 1.89402 A28 1.89446 -0.00000 0.00035 -0.00017 0.00018 1.89463 A29 1.95643 0.00002 -0.00052 0.00025 -0.00027 1.95616 A30 1.95675 0.00002 0.00010 0.00001 0.00011 1.95686 A31 1.88138 -0.00001 0.00006 -0.00003 0.00003 1.88140 A32 1.91329 -0.00002 0.00019 -0.00015 0.00004 1.91333 A33 1.93838 0.00001 -0.00026 0.00019 -0.00007 1.93831 A34 1.93855 -0.00000 0.00023 -0.00010 0.00013 1.93868 A35 1.88976 0.00001 -0.00037 0.00020 -0.00018 1.88958 A36 1.89008 0.00000 0.00007 -0.00006 0.00001 1.89009 A37 1.89244 -0.00001 0.00013 -0.00007 0.00006 1.89250 D1 3.00313 -0.00002 0.00546 -0.00213 0.00332 3.00645 D2 -0.14053 -0.00000 0.00651 -0.00082 0.00569 -0.13484 D3 -1.18522 0.00004 0.00440 -0.00124 0.00316 -1.18206 D4 1.95431 0.00006 0.00545 0.00007 0.00553 1.95983 D5 0.87344 -0.00006 0.00770 -0.00283 0.00487 0.87831 D6 -2.27022 -0.00004 0.00876 -0.00152 0.00724 -2.26298 D7 3.05028 0.00001 -0.01066 0.00048 -0.01017 3.04011 D8 -1.08656 -0.00001 -0.01269 0.00032 -0.01237 -1.09893 D9 0.88159 0.00001 -0.01293 0.00073 -0.01220 0.86939 D10 -0.08923 -0.00001 -0.01172 -0.00084 -0.01255 -0.10179 D11 2.05711 -0.00004 -0.01375 -0.00100 -0.01475 2.04236 D12 -2.25792 -0.00001 -0.01399 -0.00059 -0.01458 -2.27250 D13 3.07751 -0.00001 -0.02711 -0.00020 -0.02731 3.05020 D14 -1.07371 -0.00000 -0.02307 -0.00017 -0.02325 -1.09695 D15 0.95661 0.00001 -0.02310 0.00001 -0.02309 0.93351 D16 0.95671 -0.00002 -0.02477 -0.00039 -0.02516 0.93155 D17 3.08868 -0.00001 -0.02073 -0.00037 -0.02110 3.06758 D18 -1.16419 0.00001 -0.02076 -0.00018 -0.02095 -1.18513 D19 -1.05945 -0.00004 -0.02486 -0.00065 -0.02551 -1.08496 D20 1.07252 -0.00003 -0.02082 -0.00062 -0.02144 1.05108 D21 3.10283 -0.00001 -0.02085 -0.00044 -0.02129 3.08154 D22 3.08146 0.00001 -0.03741 -0.00034 -0.03775 3.04371 D23 -0.06449 -0.00002 -0.04045 0.00026 -0.04019 -0.10468 D24 0.92268 -0.00001 -0.04134 -0.00036 -0.04170 0.88098 D25 -2.22327 -0.00004 -0.04438 0.00024 -0.04414 -2.26741 D26 -1.05605 -0.00002 -0.04155 -0.00051 -0.04205 -1.09810 D27 2.08119 -0.00005 -0.04459 0.00010 -0.04449 2.03669 D28 3.13196 -0.00003 -0.00588 0.00010 -0.00578 3.12618 D29 -0.00537 0.00000 -0.00291 -0.00049 -0.00340 -0.00877 D30 3.13944 0.00000 -0.00593 0.00113 -0.00480 3.13464 D31 -1.02255 0.00001 -0.00654 0.00139 -0.00515 -1.02770 D32 1.01769 0.00000 -0.00643 0.00133 -0.00510 1.01259 D33 -3.14153 -0.00000 0.00035 -0.00021 0.00014 -3.14139 D34 -1.05399 0.00001 -0.00015 0.00006 -0.00010 -1.05409 D35 1.05361 0.00001 -0.00001 0.00003 0.00002 1.05363 D36 1.05973 -0.00001 0.00080 -0.00039 0.00042 1.06014 D37 -3.13592 0.00001 0.00030 -0.00012 0.00018 -3.13574 D38 -1.02832 0.00000 0.00045 -0.00015 0.00029 -1.02802 D39 -1.05906 -0.00002 0.00103 -0.00053 0.00050 -1.05857 D40 1.02848 -0.00001 0.00053 -0.00027 0.00026 1.02873 D41 3.13608 -0.00001 0.00067 -0.00030 0.00037 3.13645 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.124805 0.001800 NO RMS Displacement 0.033283 0.001200 NO Predicted change in Energy=-3.531171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002837 0.037219 0.001331 2 6 0 0.002747 -0.034361 1.514350 3 6 0 1.364705 0.016883 2.186078 4 6 0 1.293262 0.082333 3.703997 5 6 0 2.654533 0.005350 4.356786 6 8 0 2.560598 0.188500 5.687819 7 6 0 3.799805 0.117908 6.435343 8 6 0 3.471470 0.358842 7.892246 9 1 0 4.386534 0.312676 8.487072 10 1 0 3.019922 1.342116 8.035037 11 1 0 2.779611 -0.396581 8.268802 12 1 0 4.247276 -0.863989 6.272649 13 1 0 4.487177 0.867374 6.039669 14 8 0 3.697102 -0.199148 3.783059 15 1 0 0.796501 0.995294 4.039981 16 1 0 0.680532 -0.733044 4.096812 17 1 0 1.930544 -0.865039 1.866287 18 1 0 1.926000 0.864427 1.780060 19 8 0 -1.025036 -0.127295 2.147866 20 1 0 -1.000429 -0.144108 -0.380299 21 1 0 0.334837 1.029250 -0.318034 22 1 0 0.701163 -0.688208 -0.422234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514712 0.000000 3 C 2.574532 1.519465 0.000000 4 C 3.921347 2.544327 1.521009 0.000000 5 C 5.099264 3.887542 2.525028 1.511661 0.000000 6 O 6.237080 4.900011 3.704295 2.356472 1.346854 7 C 7.471277 6.217476 4.898589 3.707327 2.375861 8 C 8.625624 7.270777 6.092270 4.728898 3.645795 9 H 9.555128 8.243596 6.994389 5.700807 4.489269 10 H 8.680206 7.315558 6.221440 4.829732 3.930647 11 H 8.732109 7.311963 6.258790 4.824525 3.934598 12 H 7.626065 6.430063 5.077915 4.027369 2.638771 13 H 7.567032 6.434419 5.032229 4.033949 2.633204 14 O 5.291968 4.338485 2.834977 2.421556 1.207449 15 H 4.225932 2.840606 2.171889 1.092316 2.128999 16 H 4.222030 2.759830 2.163652 1.092969 2.123556 17 H 2.829874 2.128447 1.095548 2.163520 2.735749 18 H 2.747126 2.139468 1.094638 2.171074 2.812168 19 O 2.385624 1.210915 2.394391 2.799998 4.293733 20 H 1.088607 2.146649 3.493718 4.689751 5.985069 21 H 1.093775 2.144572 2.890691 4.241694 5.318205 22 H 1.092388 2.160014 2.782217 4.239116 5.209195 6 7 8 9 10 6 O 0.000000 7 C 1.448934 0.000000 8 C 2.391276 1.512753 0.000000 9 H 3.344440 2.142843 1.092379 0.000000 10 H 2.655417 2.160075 1.091381 1.769664 0.000000 11 H 2.655515 2.160340 1.091388 1.769997 1.770723 12 H 2.072351 1.091248 2.172622 2.511494 3.078848 13 H 2.072769 1.091209 2.173087 2.511493 2.521847 14 O 2.251671 2.673141 4.153033 4.781738 4.573115 15 H 2.545256 3.940482 4.732914 5.755947 4.585233 16 H 2.629675 3.990327 4.835997 5.839722 5.028782 17 H 4.013853 5.033546 6.339126 7.159168 6.641668 18 H 4.016239 5.073470 6.324786 7.165380 6.367856 19 O 5.048541 6.459232 7.311142 8.346508 7.292436 20 H 7.043692 8.340496 9.417316 10.385484 9.444044 21 H 6.459965 7.644910 8.814568 9.719034 8.779600 22 H 6.446617 7.568208 8.826183 9.693269 9.001350 11 12 13 14 15 11 H 0.000000 12 H 2.521336 0.000000 13 H 3.079350 1.763364 0.000000 14 O 4.582866 2.634913 2.618010 0.000000 15 H 4.873702 4.511052 4.199548 3.147409 0.000000 16 H 4.682397 4.180080 4.563614 3.079477 1.733157 17 H 6.475536 4.978280 5.191795 2.690381 3.077635 18 H 6.665026 5.344072 4.970302 2.877499 2.529849 19 O 7.212053 6.734525 6.820556 4.997760 2.856274 20 H 9.442425 8.504020 8.506050 6.277211 4.905718 21 H 9.041221 7.894849 7.595296 5.443598 4.382532 22 H 8.940868 7.578079 7.649178 5.186456 4.770182 16 17 18 19 20 16 H 0.000000 17 H 2.560311 0.000000 18 H 3.077409 1.731619 0.000000 19 O 2.659753 3.059250 3.134869 0.000000 20 H 4.818402 3.762645 3.774689 2.528341 0.000000 21 H 4.766137 3.302404 2.638364 3.044260 1.778646 22 H 4.519316 2.603839 2.959899 3.146395 1.786958 21 22 21 H 0.000000 22 H 1.759181 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.188794 0.482016 0.157232 2 6 0 -2.910940 -0.313164 -0.013442 3 6 0 -1.616433 0.479804 0.051562 4 6 0 -0.367865 -0.388035 0.014138 5 6 0 0.906023 0.423466 -0.047479 6 8 0 1.988373 -0.372908 0.043744 7 6 0 3.277707 0.284803 -0.022918 8 6 0 4.343793 -0.780480 0.107669 9 1 0 5.332313 -0.317884 0.061574 10 1 0 4.256874 -1.307651 1.059324 11 1 0 4.269503 -1.511160 -0.699620 12 1 0 3.345661 0.818953 -0.972069 13 1 0 3.333236 1.022221 0.779496 14 8 0 0.968352 1.623136 -0.169290 15 1 0 -0.317679 -1.050627 0.881090 16 1 0 -0.388286 -1.056137 -0.850618 17 1 0 -1.615150 1.190053 -0.782567 18 1 0 -1.633480 1.109106 0.947062 19 8 0 -2.924624 -1.510847 -0.191445 20 1 0 -5.051334 -0.151787 -0.041219 21 1 0 -4.249716 0.861316 1.181324 22 1 0 -4.199691 1.348092 -0.508429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1324600 0.4635403 0.4233986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0457812172 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.33D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000253 -0.000047 0.000069 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827081856 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990267 -0.000119188 0.000341291 2 6 0.001147496 0.000167067 -0.000381599 3 6 -0.000214306 -0.000273907 -0.000018129 4 6 0.000008224 0.000031386 0.000018897 5 6 -0.000429658 0.000196082 0.000090557 6 8 -0.000002274 0.000062548 0.000103293 7 6 0.000035353 -0.000052425 0.000010915 8 6 0.000006238 0.000030450 0.000017049 9 1 -0.000012326 -0.000029853 -0.000033536 10 1 -0.000035443 0.000020131 0.000008597 11 1 -0.000005269 0.000002031 -0.000002837 12 1 0.000032496 -0.000013950 -0.000031291 13 1 -0.000037180 -0.000004756 -0.000008239 14 8 0.000343737 -0.000162560 -0.000222249 15 1 0.000035312 -0.000014193 0.000018781 16 1 -0.000008168 -0.000061121 -0.000024927 17 1 -0.000034124 0.000084203 0.000105610 18 1 -0.000015738 0.000100784 -0.000048648 19 8 -0.000654994 -0.000061441 0.000341607 20 1 0.000106996 -0.000031157 0.000166304 21 1 0.000335580 0.000130945 -0.000190089 22 1 0.000388317 -0.000001075 -0.000261358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147496 RMS 0.000251964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739283 RMS 0.000128566 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.29D-06 DEPred=-3.53D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.2426D-01 3.8750D-01 Trust test= 1.50D+00 RLast= 1.29D-01 DXMaxT set to 3.88D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00510 0.00535 0.00546 0.00584 Eigenvalues --- 0.01060 0.02364 0.02849 0.03843 0.04059 Eigenvalues --- 0.05119 0.05311 0.05341 0.05438 0.05660 Eigenvalues --- 0.05674 0.05835 0.07235 0.08458 0.09569 Eigenvalues --- 0.09699 0.11299 0.13236 0.13303 0.13629 Eigenvalues --- 0.16000 0.16000 0.16018 0.16082 0.16450 Eigenvalues --- 0.17889 0.21873 0.21921 0.22388 0.24997 Eigenvalues --- 0.25000 0.25027 0.25901 0.28613 0.30333 Eigenvalues --- 0.30748 0.30976 0.31101 0.31604 0.31852 Eigenvalues --- 0.32782 0.33945 0.34306 0.34345 0.34362 Eigenvalues --- 0.34428 0.34506 0.34548 0.34617 0.34648 Eigenvalues --- 0.38370 0.46566 0.55744 0.99503 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.57439444D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.86949 -0.20533 -0.66416 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04121453 RMS(Int)= 0.00068520 Iteration 2 RMS(Cart)= 0.00093315 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00006 0.00054 -0.00016 0.00037 2.86276 R2 2.05717 -0.00015 0.00063 0.00003 0.00066 2.05783 R3 2.06694 0.00028 -0.00057 0.00097 0.00040 2.06734 R4 2.06431 0.00035 -0.00056 0.00113 0.00057 2.06488 R5 2.87137 -0.00031 0.00152 -0.00063 0.00089 2.87227 R6 2.28830 0.00074 -0.00104 0.00057 -0.00047 2.28783 R7 2.87429 -0.00005 0.00009 -0.00004 0.00005 2.87434 R8 2.07029 -0.00012 0.00025 -0.00021 0.00004 2.07033 R9 2.06857 0.00009 -0.00018 0.00020 0.00002 2.06859 R10 2.85663 -0.00013 0.00042 -0.00017 0.00025 2.85688 R11 2.06418 -0.00002 -0.00045 -0.00000 -0.00046 2.06372 R12 2.06541 0.00004 0.00050 0.00003 0.00053 2.06594 R13 2.54519 0.00007 -0.00002 0.00007 0.00005 2.54523 R14 2.28175 0.00043 -0.00042 0.00028 -0.00014 2.28160 R15 2.73809 -0.00003 0.00005 -0.00001 0.00004 2.73813 R16 2.85869 0.00000 -0.00002 0.00004 0.00002 2.85871 R17 2.06216 0.00003 0.00007 0.00009 0.00015 2.06231 R18 2.06209 -0.00002 -0.00005 -0.00001 -0.00006 2.06202 R19 2.06430 -0.00003 0.00007 -0.00003 0.00004 2.06434 R20 2.06241 0.00003 -0.00001 0.00011 0.00010 2.06251 R21 2.06242 0.00000 -0.00002 0.00001 -0.00001 2.06241 A1 1.92011 -0.00016 0.00077 -0.00064 0.00013 1.92024 A2 1.91191 0.00012 -0.00009 0.00028 0.00019 1.91210 A3 1.93474 0.00018 -0.00193 0.00063 -0.00130 1.93344 A4 1.90546 0.00011 -0.00079 0.00081 0.00002 1.90548 A5 1.92049 0.00006 -0.00115 0.00060 -0.00055 1.91994 A6 1.87030 -0.00032 0.00325 -0.00168 0.00156 1.87186 A7 2.02633 0.00039 -0.00226 0.00094 -0.00132 2.02501 A8 2.12500 -0.00026 0.00162 -0.00057 0.00104 2.12604 A9 2.13186 -0.00014 0.00064 -0.00037 0.00027 2.13213 A10 1.98289 -0.00008 0.00048 -0.00020 0.00028 1.98318 A11 1.88258 0.00008 -0.00156 0.00041 -0.00115 1.88143 A12 1.89838 -0.00001 0.00082 -0.00015 0.00067 1.89904 A13 1.92859 -0.00004 -0.00147 -0.00026 -0.00173 1.92686 A14 1.94006 0.00005 0.00128 0.00002 0.00131 1.94137 A15 1.82366 0.00001 0.00037 0.00023 0.00060 1.82426 A16 1.96760 -0.00006 0.00040 -0.00016 0.00023 1.96782 A17 1.94367 0.00004 0.00231 0.00004 0.00234 1.94601 A18 1.93147 -0.00001 -0.00296 -0.00011 -0.00307 1.92840 A19 1.89575 0.00001 0.00238 0.00007 0.00243 1.89819 A20 1.88772 0.00002 -0.00260 -0.00002 -0.00263 1.88509 A21 1.83177 0.00001 0.00044 0.00020 0.00064 1.83242 A22 1.93589 0.00002 -0.00001 0.00010 0.00008 1.93597 A23 2.19073 -0.00005 0.00002 -0.00011 -0.00010 2.19063 A24 2.15655 0.00003 -0.00002 0.00001 -0.00001 2.15654 A25 2.03038 -0.00004 0.00000 -0.00005 -0.00005 2.03033 A26 1.87914 -0.00005 0.00022 -0.00015 0.00007 1.87921 A27 1.89402 0.00002 -0.00024 0.00008 -0.00016 1.89386 A28 1.89463 -0.00001 0.00029 -0.00014 0.00015 1.89479 A29 1.95616 0.00003 -0.00044 0.00019 -0.00025 1.95591 A30 1.95686 0.00003 0.00013 0.00002 0.00015 1.95702 A31 1.88140 -0.00002 0.00005 -0.00002 0.00003 1.88143 A32 1.91333 -0.00004 0.00011 -0.00011 0.00000 1.91333 A33 1.93831 0.00002 -0.00016 0.00013 -0.00003 1.93828 A34 1.93868 -0.00000 0.00020 -0.00010 0.00010 1.93877 A35 1.88958 0.00002 -0.00030 0.00017 -0.00012 1.88946 A36 1.89009 0.00001 0.00004 -0.00004 -0.00001 1.89009 A37 1.89250 -0.00001 0.00010 -0.00005 0.00005 1.89255 D1 3.00645 -0.00003 0.00500 -0.00217 0.00283 3.00928 D2 -0.13484 -0.00002 0.00747 -0.00154 0.00593 -0.12891 D3 -1.18206 0.00009 0.00445 -0.00140 0.00305 -1.17901 D4 1.95983 0.00010 0.00691 -0.00077 0.00615 1.96598 D5 0.87831 -0.00011 0.00721 -0.00291 0.00430 0.88261 D6 -2.26298 -0.00011 0.00968 -0.00229 0.00740 -2.25558 D7 3.04011 0.00001 -0.01297 0.00037 -0.01261 3.02750 D8 -1.09893 -0.00003 -0.01567 0.00020 -0.01546 -1.11439 D9 0.86939 0.00002 -0.01561 0.00060 -0.01502 0.85438 D10 -0.10179 0.00000 -0.01545 -0.00026 -0.01572 -0.11750 D11 2.04236 -0.00004 -0.01815 -0.00043 -0.01857 2.02378 D12 -2.27250 0.00001 -0.01809 -0.00003 -0.01813 -2.29063 D13 3.05020 0.00000 -0.03424 -0.00028 -0.03452 3.01568 D14 -1.09695 -0.00000 -0.02914 -0.00028 -0.02942 -1.12637 D15 0.93351 0.00003 -0.02902 -0.00007 -0.02910 0.90442 D16 0.93155 -0.00002 -0.03147 -0.00048 -0.03195 0.89960 D17 3.06758 -0.00002 -0.02637 -0.00048 -0.02684 3.04074 D18 -1.18513 0.00001 -0.02625 -0.00027 -0.02653 -1.21166 D19 -1.08496 -0.00004 -0.03180 -0.00061 -0.03242 -1.11737 D20 1.05108 -0.00004 -0.02670 -0.00061 -0.02731 1.02377 D21 3.08154 -0.00001 -0.02658 -0.00041 -0.02699 3.05455 D22 3.04371 0.00003 -0.04730 0.00018 -0.04712 2.99659 D23 -0.10468 -0.00003 -0.05060 -0.00011 -0.05071 -0.15539 D24 0.88098 0.00002 -0.05226 0.00018 -0.05208 0.82890 D25 -2.26741 -0.00005 -0.05556 -0.00011 -0.05567 -2.32308 D26 -1.09810 -0.00000 -0.05265 -0.00007 -0.05272 -1.15082 D27 2.03669 -0.00007 -0.05595 -0.00036 -0.05631 1.98038 D28 3.12618 -0.00005 -0.00731 -0.00028 -0.00758 3.11860 D29 -0.00877 0.00002 -0.00408 0.00001 -0.00408 -0.01285 D30 3.13464 0.00002 -0.00647 0.00178 -0.00468 3.12996 D31 -1.02770 0.00003 -0.00701 0.00198 -0.00503 -1.03273 D32 1.01259 0.00002 -0.00692 0.00192 -0.00500 1.00759 D33 -3.14139 -0.00000 0.00026 -0.00027 -0.00002 -3.14141 D34 -1.05409 0.00002 -0.00014 -0.00004 -0.00019 -1.05428 D35 1.05363 0.00001 0.00001 -0.00009 -0.00007 1.05355 D36 1.06014 -0.00001 0.00067 -0.00039 0.00028 1.06042 D37 -3.13574 0.00001 0.00027 -0.00016 0.00011 -3.13563 D38 -1.02802 0.00001 0.00043 -0.00021 0.00022 -1.02780 D39 -1.05857 -0.00003 0.00083 -0.00052 0.00031 -1.05826 D40 1.02873 -0.00001 0.00043 -0.00029 0.00014 1.02887 D41 3.13645 -0.00001 0.00059 -0.00034 0.00025 3.13670 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.154621 0.001800 NO RMS Displacement 0.041281 0.001200 NO Predicted change in Energy=-3.612591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004825 0.059323 0.001725 2 6 0 0.005321 -0.055514 1.512275 3 6 0 1.364633 0.029020 2.187061 4 6 0 1.290051 0.065942 3.705819 5 6 0 2.649784 -0.025407 4.360267 6 8 0 2.560701 0.191052 5.686650 7 6 0 3.797039 0.101347 6.436914 8 6 0 3.476593 0.391883 7.886521 9 1 0 4.389765 0.332723 8.483140 10 1 0 3.056707 1.392636 8.002331 11 1 0 2.761028 -0.330613 8.282851 12 1 0 4.212786 -0.898545 6.301382 13 1 0 4.508101 0.817322 6.021660 14 8 0 3.686698 -0.269563 3.791985 15 1 0 0.789797 0.969745 4.060096 16 1 0 0.679096 -0.760228 4.079142 17 1 0 1.957555 -0.830156 1.854590 18 1 0 1.899627 0.899903 1.795143 19 8 0 -1.017835 -0.209117 2.140979 20 1 0 -0.991114 -0.146654 -0.387515 21 1 0 0.301912 1.071362 -0.288666 22 1 0 0.728620 -0.630064 -0.439672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514909 0.000000 3 C 2.574042 1.519938 0.000000 4 C 3.920735 2.544980 1.521037 0.000000 5 C 5.099007 3.886534 2.525351 1.511793 0.000000 6 O 6.234439 4.900630 3.701886 2.356670 1.346878 7 C 7.469559 6.217218 4.897253 3.707441 2.375863 8 C 8.621704 7.271926 6.088998 4.729215 3.645849 9 H 9.551799 8.244213 6.991729 5.701070 4.489307 10 H 8.666107 7.316347 6.208054 4.831274 3.929512 11 H 8.736462 7.315074 6.264018 4.823925 3.936012 12 H 7.636107 6.430320 5.089203 4.026110 2.640696 13 H 7.556035 6.432062 5.020653 4.035286 2.631304 14 O 5.294377 4.335370 2.838471 2.421550 1.207373 15 H 4.232662 2.856213 2.173399 1.092074 2.130723 16 H 4.213269 2.745797 2.161676 1.093249 2.121934 17 H 2.835037 2.128020 1.095571 2.162315 2.721254 18 H 2.741021 2.140381 1.094649 2.172040 2.828214 19 O 2.386274 1.210665 2.394783 2.801914 4.290736 20 H 1.088957 2.147182 3.494116 4.690874 5.984336 21 H 1.093988 2.145042 2.888785 4.235942 5.322404 22 H 1.092687 2.159483 2.781839 4.240841 5.205372 6 7 8 9 10 6 O 0.000000 7 C 1.448956 0.000000 8 C 2.391365 1.512765 0.000000 9 H 3.344534 2.142872 1.092400 0.000000 10 H 2.655599 2.160104 1.091432 1.769643 0.000000 11 H 2.655660 2.160414 1.091380 1.770004 1.770792 12 H 2.072318 1.091329 2.172522 2.511456 3.078840 13 H 2.072875 1.091176 2.173181 2.511519 2.522021 14 O 2.251619 2.673088 4.152936 4.781630 4.570209 15 H 2.527477 3.930252 4.711086 5.738370 4.567158 16 H 2.651312 4.002870 4.863074 5.861639 5.067472 17 H 4.011401 5.024848 6.339168 7.155810 6.629002 18 H 4.010401 5.077785 6.312670 7.159035 6.333310 19 O 5.053497 6.460221 7.319313 8.352170 7.315938 20 H 7.044495 8.340309 9.418604 10.386154 9.441599 21 H 6.448370 7.641353 8.796248 9.705705 8.742583 22 H 6.446904 7.565553 8.827300 9.692653 8.987699 11 12 13 14 15 11 H 0.000000 12 H 2.521184 0.000000 13 H 3.079449 1.763421 0.000000 14 O 4.585681 2.639973 2.612943 0.000000 15 H 4.838217 4.497858 4.206750 3.162247 0.000000 16 H 4.710646 4.176655 4.574201 3.060863 1.733615 17 H 6.497512 4.986452 5.155961 2.656633 3.076941 18 H 6.659320 5.375064 4.967333 2.923808 2.523215 19 O 7.212293 6.718903 6.830023 4.986191 2.887950 20 H 9.449215 8.508070 8.499890 6.274174 4.919272 21 H 9.026832 7.912282 7.587936 5.468690 4.377224 22 H 8.961181 7.592978 7.624186 5.175627 4.776091 16 17 18 19 20 16 H 0.000000 17 H 2.566707 0.000000 18 H 3.076099 1.732048 0.000000 19 O 2.634345 3.052975 3.140240 0.000000 20 H 4.808025 3.766810 3.770366 2.529407 0.000000 21 H 4.751288 3.309149 2.631416 3.047053 1.779115 22 H 4.520960 2.610356 2.950670 3.144369 1.787145 21 22 21 H 0.000000 22 H 1.760606 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.185871 0.479172 0.203665 2 6 0 -2.911352 -0.310309 -0.013755 3 6 0 -1.614694 0.476879 0.082286 4 6 0 -0.367799 -0.391407 0.012384 5 6 0 0.905679 0.419585 -0.065485 6 8 0 1.988388 -0.372278 0.056068 7 6 0 3.277409 0.283582 -0.031940 8 6 0 4.344005 -0.774456 0.145215 9 1 0 5.332276 -0.312982 0.084391 10 1 0 4.254018 -1.263106 1.116990 11 1 0 4.273550 -1.537012 -0.632381 12 1 0 3.348537 0.779090 -1.001688 13 1 0 3.329227 1.052801 0.740255 14 8 0 0.967429 1.614641 -0.226035 15 1 0 -0.302124 -1.067049 0.867849 16 1 0 -0.405761 -1.045829 -0.862536 17 1 0 -1.611080 1.216164 -0.726244 18 1 0 -1.631277 1.073642 0.999812 19 8 0 -2.928658 -1.496931 -0.253213 20 1 0 -5.051983 -0.142751 -0.017447 21 1 0 -4.238045 0.810844 1.244857 22 1 0 -4.198883 1.374460 -0.422637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1341712 0.4630221 0.4239291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0399045367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.50D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000450 -0.000068 0.000094 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827085642 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264994 -0.000207371 0.000318741 2 6 0.001626035 0.000208364 -0.000550521 3 6 -0.000344437 -0.000310017 -0.000057677 4 6 0.000020985 0.000023472 0.000069327 5 6 -0.000572488 0.000253244 0.000148808 6 8 0.000024460 0.000077452 0.000099950 7 6 0.000057884 -0.000099215 0.000026282 8 6 0.000007629 0.000062661 0.000026317 9 1 -0.000022827 -0.000036282 -0.000043090 10 1 -0.000028929 -0.000005059 0.000003926 11 1 -0.000008834 0.000001935 -0.000007727 12 1 0.000029119 0.000015392 -0.000040568 13 1 -0.000052599 -0.000000532 -0.000006617 14 8 0.000412363 -0.000195842 -0.000274678 15 1 0.000068381 -0.000004564 -0.000004648 16 1 0.000000276 -0.000081269 -0.000042651 17 1 -0.000041589 0.000065359 0.000129945 18 1 -0.000032313 0.000123969 -0.000028416 19 8 -0.000863762 -0.000071047 0.000410717 20 1 0.000300249 0.000000083 0.000246869 21 1 0.000361002 -0.000053314 -0.000191087 22 1 0.000324390 0.000232581 -0.000233204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626035 RMS 0.000330518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952232 RMS 0.000165015 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.79D-06 DEPred=-3.61D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 6.5170D-01 4.8678D-01 Trust test= 1.05D+00 RLast= 1.62D-01 DXMaxT set to 4.87D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00510 0.00535 0.00550 0.00585 Eigenvalues --- 0.01073 0.02364 0.02865 0.03839 0.04050 Eigenvalues --- 0.05099 0.05313 0.05352 0.05439 0.05659 Eigenvalues --- 0.05675 0.05835 0.07245 0.08382 0.09575 Eigenvalues --- 0.09721 0.11299 0.13213 0.13303 0.13628 Eigenvalues --- 0.15999 0.16000 0.16013 0.16078 0.16443 Eigenvalues --- 0.17881 0.21875 0.21927 0.22417 0.24999 Eigenvalues --- 0.25006 0.25036 0.25955 0.28289 0.30331 Eigenvalues --- 0.30737 0.30975 0.31096 0.31622 0.32050 Eigenvalues --- 0.32429 0.33945 0.34311 0.34355 0.34361 Eigenvalues --- 0.34470 0.34507 0.34546 0.34618 0.34648 Eigenvalues --- 0.38418 0.48427 0.55684 0.99573 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.26399114D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.33704 -0.33704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01318960 RMS(Int)= 0.00007394 Iteration 2 RMS(Cart)= 0.00009874 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86276 -0.00014 0.00013 -0.00025 -0.00013 2.86264 R2 2.05783 -0.00036 0.00022 -0.00021 0.00001 2.05784 R3 2.06734 0.00010 0.00014 0.00028 0.00042 2.06776 R4 2.06488 0.00016 0.00019 0.00034 0.00053 2.06541 R5 2.87227 -0.00044 0.00030 -0.00049 -0.00019 2.87207 R6 2.28783 0.00095 -0.00016 0.00040 0.00024 2.28806 R7 2.87434 -0.00004 0.00002 0.00005 0.00006 2.87441 R8 2.07033 -0.00011 0.00001 -0.00010 -0.00009 2.07024 R9 2.06859 0.00009 0.00001 0.00012 0.00013 2.06871 R10 2.85688 -0.00017 0.00008 -0.00014 -0.00006 2.85682 R11 2.06372 -0.00004 -0.00015 -0.00002 -0.00018 2.06354 R12 2.06594 0.00005 0.00018 0.00002 0.00020 2.06614 R13 2.54523 0.00006 0.00002 0.00003 0.00004 2.54527 R14 2.28160 0.00052 -0.00005 0.00019 0.00015 2.28175 R15 2.73813 -0.00003 0.00001 0.00002 0.00004 2.73817 R16 2.85871 -0.00000 0.00001 0.00001 0.00002 2.85873 R17 2.06231 0.00000 0.00005 0.00001 0.00006 2.06238 R18 2.06202 -0.00003 -0.00002 -0.00001 -0.00003 2.06199 R19 2.06434 -0.00004 0.00001 -0.00003 -0.00001 2.06432 R20 2.06251 0.00001 0.00003 0.00002 0.00006 2.06256 R21 2.06241 0.00000 -0.00000 0.00000 -0.00000 2.06241 A1 1.92024 -0.00017 0.00005 -0.00015 -0.00011 1.92013 A2 1.91210 0.00017 0.00006 0.00014 0.00021 1.91231 A3 1.93344 0.00024 -0.00044 0.00044 0.00001 1.93345 A4 1.90548 0.00012 0.00001 0.00054 0.00055 1.90602 A5 1.91994 0.00007 -0.00019 0.00045 0.00027 1.92020 A6 1.87186 -0.00044 0.00053 -0.00145 -0.00092 1.87094 A7 2.02501 0.00059 -0.00044 0.00096 0.00051 2.02552 A8 2.12604 -0.00041 0.00035 -0.00075 -0.00040 2.12565 A9 2.13213 -0.00018 0.00009 -0.00021 -0.00012 2.13201 A10 1.98318 -0.00007 0.00009 -0.00001 0.00008 1.98326 A11 1.88143 0.00009 -0.00039 0.00029 -0.00009 1.88134 A12 1.89904 -0.00002 0.00022 -0.00016 0.00006 1.89911 A13 1.92686 -0.00006 -0.00058 -0.00028 -0.00086 1.92600 A14 1.94137 0.00004 0.00044 -0.00010 0.00034 1.94171 A15 1.82426 0.00003 0.00020 0.00030 0.00050 1.82476 A16 1.96782 -0.00007 0.00008 -0.00009 -0.00002 1.96781 A17 1.94601 0.00004 0.00079 0.00001 0.00080 1.94681 A18 1.92840 -0.00003 -0.00104 -0.00022 -0.00126 1.92714 A19 1.89819 0.00000 0.00082 -0.00000 0.00081 1.89900 A20 1.88509 0.00003 -0.00089 -0.00002 -0.00091 1.88419 A21 1.83242 0.00003 0.00022 0.00035 0.00057 1.83299 A22 1.93597 0.00008 0.00003 0.00024 0.00027 1.93623 A23 2.19063 -0.00009 -0.00003 -0.00016 -0.00020 2.19043 A24 2.15654 0.00002 -0.00000 -0.00008 -0.00008 2.15645 A25 2.03033 -0.00004 -0.00002 -0.00004 -0.00006 2.03028 A26 1.87921 -0.00006 0.00002 -0.00007 -0.00005 1.87916 A27 1.89386 0.00002 -0.00005 0.00004 -0.00002 1.89384 A28 1.89479 -0.00001 0.00005 -0.00008 -0.00003 1.89475 A29 1.95591 0.00004 -0.00008 0.00010 0.00001 1.95593 A30 1.95702 0.00003 0.00005 0.00003 0.00009 1.95710 A31 1.88143 -0.00002 0.00001 -0.00002 -0.00001 1.88143 A32 1.91333 -0.00004 0.00000 -0.00003 -0.00003 1.91330 A33 1.93828 0.00002 -0.00001 0.00003 0.00002 1.93831 A34 1.93877 -0.00001 0.00003 -0.00008 -0.00005 1.93873 A35 1.88946 0.00003 -0.00004 0.00014 0.00010 1.88955 A36 1.89009 0.00001 -0.00000 -0.00002 -0.00002 1.89007 A37 1.89255 -0.00001 0.00002 -0.00003 -0.00001 1.89254 D1 3.00928 -0.00002 0.00095 -0.00192 -0.00097 3.00831 D2 -0.12891 -0.00003 0.00200 -0.00189 0.00010 -0.12881 D3 -1.17901 0.00013 0.00103 -0.00126 -0.00024 -1.17925 D4 1.96598 0.00012 0.00207 -0.00123 0.00084 1.96682 D5 0.88261 -0.00015 0.00145 -0.00269 -0.00124 0.88137 D6 -2.25558 -0.00017 0.00249 -0.00266 -0.00016 -2.25574 D7 3.02750 0.00000 -0.00425 0.00027 -0.00398 3.02352 D8 -1.11439 -0.00005 -0.00521 0.00012 -0.00510 -1.11949 D9 0.85438 0.00002 -0.00506 0.00053 -0.00453 0.84985 D10 -0.11750 0.00002 -0.00530 0.00024 -0.00506 -0.12256 D11 2.02378 -0.00004 -0.00626 0.00009 -0.00617 2.01761 D12 -2.29063 0.00004 -0.00611 0.00050 -0.00561 -2.29624 D13 3.01568 0.00002 -0.01163 -0.00026 -0.01190 3.00378 D14 -1.12637 -0.00000 -0.00991 -0.00033 -0.01024 -1.13661 D15 0.90442 0.00004 -0.00981 -0.00002 -0.00983 0.89459 D16 0.89960 -0.00001 -0.01077 -0.00043 -0.01120 0.88840 D17 3.04074 -0.00003 -0.00905 -0.00049 -0.00954 3.03120 D18 -1.21166 0.00001 -0.00894 -0.00019 -0.00913 -1.22079 D19 -1.11737 -0.00004 -0.01093 -0.00056 -0.01149 -1.12886 D20 1.02377 -0.00005 -0.00920 -0.00063 -0.00983 1.01393 D21 3.05455 -0.00001 -0.00910 -0.00032 -0.00942 3.04513 D22 2.99659 0.00005 -0.01588 0.00023 -0.01565 2.98093 D23 -0.15539 -0.00003 -0.01709 -0.00019 -0.01728 -0.17267 D24 0.82890 0.00004 -0.01755 0.00028 -0.01727 0.81163 D25 -2.32308 -0.00003 -0.01876 -0.00013 -0.01890 -2.34198 D26 -1.15082 -0.00001 -0.01777 -0.00012 -0.01789 -1.16871 D27 1.98038 -0.00008 -0.01898 -0.00054 -0.01951 1.96087 D28 3.11860 -0.00005 -0.00256 -0.00019 -0.00275 3.11585 D29 -0.01285 0.00003 -0.00137 0.00022 -0.00116 -0.01401 D30 3.12996 0.00003 -0.00158 0.00207 0.00049 3.13045 D31 -1.03273 0.00006 -0.00170 0.00216 0.00047 -1.03226 D32 1.00759 0.00004 -0.00169 0.00212 0.00043 1.00803 D33 -3.14141 -0.00000 -0.00001 -0.00027 -0.00028 3.14150 D34 -1.05428 0.00002 -0.00006 -0.00010 -0.00017 -1.05444 D35 1.05355 0.00001 -0.00002 -0.00017 -0.00020 1.05335 D36 1.06042 -0.00001 0.00009 -0.00033 -0.00023 1.06019 D37 -3.13563 0.00001 0.00004 -0.00016 -0.00012 -3.13575 D38 -1.02780 0.00001 0.00007 -0.00023 -0.00015 -1.02796 D39 -1.05826 -0.00004 0.00010 -0.00040 -0.00030 -1.05856 D40 1.02887 -0.00001 0.00005 -0.00023 -0.00019 1.02869 D41 3.13670 -0.00002 0.00008 -0.00030 -0.00022 3.13648 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.048893 0.001800 NO RMS Displacement 0.013193 0.001200 NO Predicted change in Energy=-2.136633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005101 0.065551 0.001849 2 6 0 0.007042 -0.062189 1.511295 3 6 0 1.364775 0.033366 2.187558 4 6 0 1.288777 0.061819 3.706462 5 6 0 2.647747 -0.034924 4.361648 6 8 0 2.560844 0.193377 5.686211 7 6 0 3.796111 0.096502 6.437384 8 6 0 3.478529 0.401691 7.884619 9 1 0 4.390903 0.337294 8.481904 10 1 0 3.069324 1.407764 7.992579 11 1 0 2.755189 -0.310025 8.286302 12 1 0 4.201303 -0.908781 6.309720 13 1 0 4.514699 0.801650 6.016639 14 8 0 3.682337 -0.293775 3.795473 15 1 0 0.787984 0.963095 4.066087 16 1 0 0.677884 -0.767398 4.073388 17 1 0 1.966548 -0.818397 1.852080 18 1 0 1.891092 0.911578 1.800080 19 8 0 -1.014345 -0.234990 2.138129 20 1 0 -0.988007 -0.150441 -0.389207 21 1 0 0.289375 1.083874 -0.280112 22 1 0 0.738479 -0.610243 -0.445408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514843 0.000000 3 C 2.574310 1.519836 0.000000 4 C 3.920715 2.544992 1.521071 0.000000 5 C 5.099169 3.885689 2.525341 1.511763 0.000000 6 O 6.233790 4.900729 3.700913 2.356876 1.346900 7 C 7.469192 6.216798 4.896570 3.707540 2.375856 8 C 8.620659 7.272254 6.087703 4.729431 3.645841 9 H 9.550939 8.244223 6.990609 5.701220 4.489281 10 H 8.662723 7.317471 6.204251 4.832464 3.929725 11 H 8.737060 7.315358 6.264651 4.823232 3.935751 12 H 7.638500 6.429108 5.091734 4.025148 2.640482 13 H 7.553543 6.431432 5.017384 4.036191 2.631418 14 O 5.295542 4.333462 2.839632 2.421466 1.207450 15 H 4.235154 2.861476 2.173926 1.091981 2.131224 16 H 4.209973 2.740743 2.160878 1.093355 2.121314 17 H 2.837603 2.127827 1.095526 2.161686 2.715842 18 H 2.739773 2.140388 1.094717 2.172365 2.833730 19 O 2.386061 1.210791 2.394717 2.802167 4.288938 20 H 1.088964 2.147049 3.494151 4.690769 5.983534 21 H 1.094210 2.145299 2.889541 4.235112 5.325370 22 H 1.092968 2.159641 2.781904 4.241760 5.204237 6 7 8 9 10 6 O 0.000000 7 C 1.448975 0.000000 8 C 2.391347 1.512775 0.000000 9 H 3.344507 2.142853 1.092393 0.000000 10 H 2.655678 2.160152 1.091461 1.769722 0.000000 11 H 2.655496 2.160390 1.091380 1.769984 1.770807 12 H 2.072347 1.091363 2.172567 2.511381 3.078924 13 H 2.072855 1.091159 2.173239 2.511670 2.522067 14 O 2.251656 2.673005 4.152870 4.781522 4.570199 15 H 2.521963 3.927194 4.704826 5.733419 4.562848 16 H 2.658914 4.007261 4.871947 5.868719 5.080391 17 H 4.009668 5.020892 6.337684 7.153159 6.624020 18 H 4.008291 5.079177 6.308848 7.157208 6.323091 19 O 5.055132 6.460183 7.322119 8.353903 7.324588 20 H 7.044378 8.339731 9.418652 10.385913 9.441625 21 H 6.445895 7.641783 8.791980 9.703238 8.733295 22 H 6.446981 7.564485 8.827301 9.692003 8.983586 11 12 13 14 15 11 H 0.000000 12 H 2.521237 0.000000 13 H 3.079460 1.763431 0.000000 14 O 4.585566 2.639885 2.612730 0.000000 15 H 4.827105 4.493167 4.209408 3.167055 0.000000 16 H 4.719431 4.175602 4.578131 3.054225 1.734007 17 H 6.502278 4.987269 5.144043 2.644984 3.076452 18 H 6.656580 5.384017 4.967370 2.939903 2.520772 19 O 7.212146 6.712612 6.832846 4.980871 2.898417 20 H 9.449945 8.507623 8.498301 6.272497 4.923795 21 H 9.022563 7.918317 7.588286 5.479097 4.376373 22 H 8.966606 7.596844 7.616517 5.172188 4.778225 16 17 18 19 20 16 H 0.000000 17 H 2.568553 0.000000 18 H 3.075510 1.732401 0.000000 19 O 2.625324 3.050887 3.141729 0.000000 20 H 4.803185 3.768147 3.769625 2.528887 0.000000 21 H 4.746694 3.313274 2.631042 3.047454 1.779646 22 H 4.521934 2.613414 2.947316 3.144498 1.787549 21 22 21 H 0.000000 22 H 1.760412 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.185173 0.477537 0.217921 2 6 0 -2.911272 -0.308702 -0.013927 3 6 0 -1.613905 0.475738 0.092804 4 6 0 -0.367811 -0.392867 0.012622 5 6 0 0.905466 0.417832 -0.070789 6 8 0 1.988472 -0.371987 0.061212 7 6 0 3.277234 0.283374 -0.034302 8 6 0 4.344220 -0.772016 0.155913 9 1 0 5.332301 -0.310914 0.089554 10 1 0 4.254251 -1.248876 1.133562 11 1 0 4.274157 -1.543992 -0.612367 12 1 0 3.348423 0.767190 -1.009970 13 1 0 3.328403 1.061880 0.728548 14 8 0 0.966869 1.611060 -0.245064 15 1 0 -0.297236 -1.072457 0.864443 16 1 0 -0.411748 -1.042755 -0.865524 17 1 0 -1.608597 1.224377 -0.707002 18 1 0 -1.630552 1.061344 1.017571 19 8 0 -2.929831 -1.491195 -0.273504 20 1 0 -5.051704 -0.140257 -0.012939 21 1 0 -4.236126 0.792390 1.264614 22 1 0 -4.198196 1.383664 -0.393097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1363271 0.4628221 0.4241473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.0444110923 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.56D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000024 0.000021 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827089408 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006398 -0.000184705 0.000209134 2 6 0.001393898 0.000134775 -0.000477371 3 6 -0.000309658 -0.000229298 -0.000066729 4 6 0.000008891 0.000026016 0.000081235 5 6 -0.000460406 0.000188322 0.000136229 6 8 0.000020175 0.000085656 0.000051708 7 6 0.000051959 -0.000121478 0.000030596 8 6 0.000002430 0.000067856 0.000017740 9 1 -0.000022029 -0.000027650 -0.000038124 10 1 -0.000016043 -0.000020326 0.000004125 11 1 -0.000008634 0.000001669 -0.000008138 12 1 0.000020472 0.000033888 -0.000036846 13 1 -0.000047562 0.000005843 -0.000004614 14 8 0.000325537 -0.000154804 -0.000223722 15 1 0.000058824 -0.000010394 -0.000006917 16 1 -0.000001874 -0.000062528 -0.000033673 17 1 -0.000027579 0.000047075 0.000096596 18 1 -0.000028291 0.000088967 -0.000016402 19 8 -0.000723417 -0.000039789 0.000345045 20 1 0.000327768 0.000025622 0.000227880 21 1 0.000260536 -0.000145571 -0.000139897 22 1 0.000181400 0.000290852 -0.000147855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393898 RMS 0.000275527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794529 RMS 0.000140464 Search for a local minimum. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.77D-06 DEPred=-2.14D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 8.1867D-01 1.6536D-01 Trust test= 1.76D+00 RLast= 5.51D-02 DXMaxT set to 4.87D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00507 0.00517 0.00535 0.00583 Eigenvalues --- 0.00998 0.02363 0.02958 0.03834 0.04051 Eigenvalues --- 0.05103 0.05311 0.05324 0.05416 0.05657 Eigenvalues --- 0.05675 0.05825 0.07035 0.07490 0.09564 Eigenvalues --- 0.09645 0.11292 0.13105 0.13304 0.13628 Eigenvalues --- 0.15544 0.16000 0.16008 0.16066 0.16166 Eigenvalues --- 0.16587 0.21869 0.21923 0.22412 0.23441 Eigenvalues --- 0.25000 0.25009 0.25061 0.26074 0.29962 Eigenvalues --- 0.30436 0.30876 0.30979 0.31464 0.31700 Eigenvalues --- 0.33467 0.33951 0.34309 0.34355 0.34367 Eigenvalues --- 0.34504 0.34542 0.34588 0.34647 0.34741 Eigenvalues --- 0.38482 0.40942 0.55670 0.95207 1.00025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.43366643D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.61376 -2.00000 0.38624 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03478556 RMS(Int)= 0.00054493 Iteration 2 RMS(Cart)= 0.00070501 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86264 -0.00015 -0.00035 -0.00066 -0.00101 2.86163 R2 2.05784 -0.00039 -0.00024 -0.00075 -0.00099 2.05685 R3 2.06776 -0.00003 0.00052 -0.00008 0.00044 2.06819 R4 2.06541 0.00000 0.00064 0.00001 0.00065 2.06606 R5 2.87207 -0.00040 -0.00066 -0.00093 -0.00159 2.87048 R6 2.28806 0.00079 0.00056 0.00062 0.00119 2.28925 R7 2.87441 -0.00003 0.00008 0.00025 0.00033 2.87474 R8 2.07024 -0.00008 -0.00015 -0.00009 -0.00025 2.07000 R9 2.06871 0.00006 0.00020 0.00017 0.00037 2.06908 R10 2.85682 -0.00016 -0.00019 -0.00028 -0.00047 2.85635 R11 2.06354 -0.00004 -0.00011 -0.00048 -0.00059 2.06296 R12 2.06614 0.00004 0.00012 0.00044 0.00056 2.06670 R13 2.54527 0.00002 0.00005 -0.00010 -0.00005 2.54522 R14 2.28175 0.00042 0.00029 0.00031 0.00060 2.28235 R15 2.73817 -0.00003 0.00004 0.00006 0.00010 2.73827 R16 2.85873 -0.00001 0.00002 -0.00002 0.00001 2.85874 R17 2.06238 -0.00002 0.00004 -0.00005 -0.00001 2.06237 R18 2.06199 -0.00003 -0.00003 -0.00005 -0.00008 2.06191 R19 2.06432 -0.00004 -0.00004 -0.00007 -0.00010 2.06422 R20 2.06256 -0.00001 0.00005 -0.00003 0.00002 2.06258 R21 2.06241 0.00000 0.00001 0.00000 0.00001 2.06242 A1 1.92013 -0.00013 -0.00023 -0.00023 -0.00046 1.91967 A2 1.91231 0.00015 0.00026 0.00042 0.00068 1.91299 A3 1.93345 0.00022 0.00051 0.00067 0.00118 1.93463 A4 1.90602 0.00009 0.00088 0.00082 0.00170 1.90772 A5 1.92020 0.00005 0.00065 0.00071 0.00135 1.92156 A6 1.87094 -0.00038 -0.00209 -0.00243 -0.00453 1.86641 A7 2.02552 0.00051 0.00134 0.00136 0.00269 2.02822 A8 2.12565 -0.00035 -0.00104 -0.00099 -0.00203 2.12361 A9 2.13201 -0.00016 -0.00030 -0.00036 -0.00066 2.13134 A10 1.98326 -0.00007 0.00003 -0.00006 -0.00004 1.98322 A11 1.88134 0.00008 0.00029 -0.00004 0.00025 1.88159 A12 1.89911 -0.00001 -0.00016 0.00018 0.00002 1.89913 A13 1.92600 -0.00004 -0.00073 -0.00169 -0.00242 1.92358 A14 1.94171 0.00003 0.00005 0.00077 0.00082 1.94252 A15 1.82476 0.00002 0.00057 0.00091 0.00148 1.82625 A16 1.96781 -0.00007 -0.00011 -0.00032 -0.00044 1.96737 A17 1.94681 0.00004 0.00038 0.00183 0.00222 1.94903 A18 1.92714 -0.00002 -0.00084 -0.00267 -0.00352 1.92362 A19 1.89900 0.00001 0.00037 0.00188 0.00225 1.90125 A20 1.88419 0.00003 -0.00045 -0.00187 -0.00232 1.88186 A21 1.83299 0.00002 0.00068 0.00118 0.00186 1.83485 A22 1.93623 0.00005 0.00040 0.00042 0.00081 1.93705 A23 2.19043 -0.00008 -0.00028 -0.00042 -0.00070 2.18973 A24 2.15645 0.00002 -0.00013 -0.00004 -0.00017 2.15628 A25 2.03028 -0.00004 -0.00007 -0.00018 -0.00026 2.03002 A26 1.87916 -0.00006 -0.00010 -0.00016 -0.00027 1.87889 A27 1.89384 0.00002 0.00003 0.00010 0.00013 1.89397 A28 1.89475 -0.00001 -0.00011 -0.00029 -0.00040 1.89435 A29 1.95593 0.00004 0.00012 0.00025 0.00036 1.95629 A30 1.95710 0.00003 0.00008 0.00010 0.00018 1.95728 A31 1.88143 -0.00002 -0.00002 -0.00000 -0.00003 1.88140 A32 1.91330 -0.00004 -0.00005 -0.00009 -0.00015 1.91316 A33 1.93831 0.00002 0.00005 0.00015 0.00020 1.93850 A34 1.93873 -0.00001 -0.00012 -0.00016 -0.00028 1.93845 A35 1.88955 0.00002 0.00020 0.00016 0.00036 1.88991 A36 1.89007 0.00001 -0.00003 -0.00000 -0.00004 1.89003 A37 1.89254 -0.00001 -0.00004 -0.00004 -0.00009 1.89245 D1 3.00831 -0.00001 -0.00266 -0.00423 -0.00689 3.00142 D2 -0.12881 -0.00003 -0.00212 -0.00383 -0.00595 -0.13476 D3 -1.17925 0.00011 -0.00156 -0.00309 -0.00465 -1.18390 D4 1.96682 0.00008 -0.00102 -0.00269 -0.00371 1.96311 D5 0.88137 -0.00013 -0.00366 -0.00541 -0.00907 0.87230 D6 -2.25574 -0.00015 -0.00312 -0.00501 -0.00813 -2.26388 D7 3.02352 -0.00001 -0.00155 -0.01015 -0.01170 3.01183 D8 -1.11949 -0.00005 -0.00225 -0.01237 -0.01462 -1.13411 D9 0.84985 0.00001 -0.00151 -0.01124 -0.01275 0.83709 D10 -0.12256 0.00002 -0.00209 -0.01055 -0.01265 -0.13521 D11 2.01761 -0.00002 -0.00279 -0.01278 -0.01557 2.00204 D12 -2.29624 0.00004 -0.00205 -0.01165 -0.01370 -2.30994 D13 3.00378 0.00001 -0.00587 -0.02673 -0.03259 2.97119 D14 -1.13661 -0.00000 -0.00517 -0.02312 -0.02828 -1.16489 D15 0.89459 0.00003 -0.00462 -0.02221 -0.02684 0.86775 D16 0.88840 -0.00001 -0.00573 -0.02539 -0.03112 0.85729 D17 3.03120 -0.00002 -0.00503 -0.02178 -0.02681 3.00439 D18 -1.22079 0.00001 -0.00449 -0.02087 -0.02536 -1.24615 D19 -1.12886 -0.00003 -0.00602 -0.02594 -0.03195 -1.16082 D20 1.01393 -0.00004 -0.00532 -0.02233 -0.02764 0.98629 D21 3.04513 -0.00001 -0.00477 -0.02142 -0.02620 3.01893 D22 2.98093 0.00004 -0.00706 -0.03564 -0.04270 2.93824 D23 -0.17267 -0.00002 -0.00830 -0.03877 -0.04706 -0.21973 D24 0.81163 0.00004 -0.00776 -0.03917 -0.04693 0.76470 D25 -2.34198 -0.00002 -0.00899 -0.04230 -0.05129 -2.39327 D26 -1.16871 -0.00001 -0.00850 -0.04053 -0.04903 -1.21774 D27 1.96087 -0.00006 -0.00974 -0.04366 -0.05340 1.90747 D28 3.11585 -0.00004 -0.00151 -0.00633 -0.00784 3.10801 D29 -0.01401 0.00002 -0.00030 -0.00328 -0.00357 -0.01758 D30 3.13045 0.00003 0.00260 0.00375 0.00635 3.13680 D31 -1.03226 0.00005 0.00270 0.00400 0.00670 -1.02556 D32 1.00803 0.00004 0.00263 0.00389 0.00652 1.01455 D33 3.14150 0.00000 -0.00044 -0.00052 -0.00096 3.14054 D34 -1.05444 0.00002 -0.00019 -0.00029 -0.00048 -1.05493 D35 1.05335 0.00001 -0.00029 -0.00035 -0.00065 1.05271 D36 1.06019 -0.00001 -0.00048 -0.00068 -0.00116 1.05903 D37 -3.13575 0.00001 -0.00024 -0.00045 -0.00068 -3.13644 D38 -1.02796 0.00000 -0.00033 -0.00051 -0.00085 -1.02880 D39 -1.05856 -0.00003 -0.00060 -0.00092 -0.00152 -1.06008 D40 1.02869 -0.00001 -0.00035 -0.00069 -0.00104 1.02764 D41 3.13648 -0.00002 -0.00045 -0.00075 -0.00121 3.13528 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.127649 0.001800 NO RMS Displacement 0.034817 0.001200 NO Predicted change in Energy=-7.247655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005596 0.080715 0.002656 2 6 0 0.013511 -0.080067 1.508384 3 6 0 1.365638 0.044534 2.189244 4 6 0 1.284975 0.052654 3.708328 5 6 0 2.641423 -0.059943 4.365630 6 8 0 2.561749 0.202764 5.684227 7 6 0 3.793590 0.085105 6.438159 8 6 0 3.483866 0.426060 7.879103 9 1 0 4.393547 0.346191 8.478525 10 1 0 3.103515 1.445238 7.968108 11 1 0 2.740044 -0.257152 8.292711 12 1 0 4.170621 -0.933261 6.329339 13 1 0 4.531535 0.762005 6.004825 14 8 0 3.668400 -0.361324 3.806000 15 1 0 0.784195 0.948386 4.080654 16 1 0 0.672796 -0.783123 4.058734 17 1 0 1.990567 -0.787822 1.847865 18 1 0 1.869164 0.941013 1.812925 19 8 0 -1.002571 -0.301237 2.129833 20 1 0 -0.978050 -0.165923 -0.392704 21 1 0 0.251187 1.115022 -0.257526 22 1 0 0.766396 -0.553437 -0.460343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514308 0.000000 3 C 2.575303 1.518994 0.000000 4 C 3.920409 2.544404 1.521246 0.000000 5 C 5.099305 3.882033 2.524916 1.511514 0.000000 6 O 6.231297 4.900120 3.697381 2.357300 1.346872 7 C 7.467571 6.214416 4.893861 3.707584 2.375690 8 C 8.617194 7.272248 6.083334 4.729684 3.645601 9 H 9.548034 8.243136 6.986723 5.701242 4.488964 10 H 8.654909 7.321388 6.194955 4.836538 3.931533 11 H 8.735924 7.313852 6.263571 4.819727 3.933267 12 H 7.642153 6.422703 5.095528 4.021030 2.637667 13 H 7.548133 6.429589 5.009624 4.039459 2.633455 14 O 5.298769 4.326241 2.842769 2.421081 1.207765 15 H 4.241360 2.875455 2.175421 1.091670 2.132425 16 H 4.200374 2.726396 2.158713 1.093650 2.119592 17 H 2.845920 2.127185 1.095396 2.159996 2.700474 18 H 2.736799 2.139812 1.094911 2.173249 2.848613 19 O 2.384778 1.211420 2.394055 2.801742 4.282022 20 H 1.088439 2.145856 3.493368 4.689086 5.979428 21 H 1.094441 2.145498 2.893895 4.233833 5.335479 22 H 1.093313 2.160278 2.781541 4.244301 5.200892 6 7 8 9 10 6 O 0.000000 7 C 1.449030 0.000000 8 C 2.391159 1.512779 0.000000 9 H 3.344272 2.142711 1.092340 0.000000 10 H 2.655817 2.160303 1.091473 1.769919 0.000000 11 H 2.654713 2.160199 1.091385 1.769921 1.770766 12 H 2.072485 1.091359 2.172823 2.511115 3.079211 13 H 2.072581 1.091116 2.173336 2.512197 2.522009 14 O 2.251802 2.672683 4.152613 4.781099 4.572298 15 H 2.507409 3.919125 4.689271 5.721130 4.553944 16 H 2.679990 4.019308 4.894840 5.886756 5.114410 17 H 4.003147 5.008362 6.330820 7.143245 6.609280 18 H 4.001458 5.082203 6.298488 7.152381 6.297947 19 O 5.058865 6.458645 7.328792 8.357222 7.348168 20 H 7.042386 8.336201 9.417108 10.383401 9.442361 21 H 6.440135 7.644707 8.782346 9.698909 8.712397 22 H 6.445997 7.560487 8.825555 9.688597 8.971935 11 12 13 14 15 11 H 0.000000 12 H 2.521608 0.000000 13 H 3.079374 1.763376 0.000000 14 O 4.582933 2.635636 2.615665 0.000000 15 H 4.797926 4.479405 4.216602 3.179531 0.000000 16 H 4.740962 4.172885 4.589614 3.035693 1.735228 17 H 6.509944 4.985719 5.112612 2.613679 3.074915 18 H 6.646928 5.404406 4.969134 2.984238 2.513922 19 O 7.210422 6.693073 6.839034 4.962975 2.925713 20 H 9.448226 8.501969 8.493819 6.265524 4.935395 21 H 9.010206 7.933739 7.593618 5.510824 4.373976 22 H 8.977696 7.604788 7.596384 5.163353 4.782933 16 17 18 19 20 16 H 0.000000 17 H 2.573808 0.000000 18 H 3.073695 1.733445 0.000000 19 O 2.599948 3.045513 3.144913 0.000000 20 H 4.787644 3.770888 3.767855 2.526282 0.000000 21 H 4.734006 3.328503 2.633419 3.045846 1.780482 22 H 4.525879 2.623234 2.935511 3.146722 1.788249 21 22 21 H 0.000000 22 H 1.757933 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.183123 0.471644 0.254900 2 6 0 -2.910347 -0.303100 -0.015177 3 6 0 -1.611307 0.472347 0.120919 4 6 0 -0.367862 -0.397493 0.014086 5 6 0 0.904549 0.412435 -0.084207 6 8 0 1.988435 -0.370611 0.077323 7 6 0 3.276294 0.283323 -0.038786 8 6 0 4.344562 -0.764960 0.181223 9 1 0 5.331993 -0.305088 0.099348 10 1 0 4.256532 -1.212795 1.172690 11 1 0 4.273885 -1.559421 -0.563732 12 1 0 3.345818 0.738734 -1.028145 13 1 0 3.326913 1.083702 0.701055 14 8 0 0.964690 1.599868 -0.296532 15 1 0 -0.284668 -1.087036 0.856317 16 1 0 -0.427919 -1.035403 -0.872217 17 1 0 -1.599984 1.245706 -0.654761 18 1 0 -1.628581 1.027274 1.064629 19 8 0 -2.932152 -1.473368 -0.327481 20 1 0 -5.049440 -0.133077 -0.006837 21 1 0 -4.233822 0.736391 1.315626 22 1 0 -4.195110 1.408719 -0.308198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1444265 0.4623406 0.4249225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1083813722 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.73D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001029 -0.000069 0.000032 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827097768 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001318 -0.000082926 -0.000031562 2 6 0.000184180 -0.000037619 -0.000080510 3 6 -0.000095997 0.000014213 -0.000026511 4 6 0.000000018 -0.000011024 0.000035135 5 6 -0.000026472 -0.000030109 0.000056621 6 8 0.000022576 0.000054349 -0.000056547 7 6 0.000008413 -0.000087503 0.000035235 8 6 -0.000002697 0.000023196 -0.000007112 9 1 -0.000004976 0.000002535 -0.000004117 10 1 0.000009686 -0.000022788 0.000002722 11 1 -0.000002981 -0.000000424 -0.000001737 12 1 -0.000001760 0.000040962 -0.000017182 13 1 -0.000004880 0.000020971 0.000005243 14 8 -0.000004026 0.000007760 -0.000007815 15 1 0.000009866 -0.000002050 -0.000013570 16 1 -0.000000124 0.000003565 -0.000008943 17 1 0.000012837 -0.000012000 -0.000004867 18 1 0.000004655 -0.000006662 0.000009458 19 8 -0.000080375 0.000050989 0.000038618 20 1 0.000102564 0.000040791 0.000031458 21 1 -0.000052004 -0.000098522 0.000016848 22 1 -0.000079821 0.000132295 0.000029134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184180 RMS 0.000047275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144645 RMS 0.000029500 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 DE= -8.36D-06 DEPred=-7.25D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.1867D-01 4.5675D-01 Trust test= 1.15D+00 RLast= 1.52D-01 DXMaxT set to 4.87D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00020 0.00462 0.00512 0.00535 0.00584 Eigenvalues --- 0.00943 0.02363 0.02943 0.03842 0.04069 Eigenvalues --- 0.05148 0.05302 0.05335 0.05444 0.05656 Eigenvalues --- 0.05677 0.05826 0.06879 0.07650 0.09549 Eigenvalues --- 0.09636 0.11290 0.13147 0.13305 0.13631 Eigenvalues --- 0.15269 0.16000 0.16012 0.16066 0.16115 Eigenvalues --- 0.16540 0.21859 0.21926 0.22379 0.23188 Eigenvalues --- 0.25000 0.25009 0.25078 0.26230 0.29913 Eigenvalues --- 0.30443 0.30880 0.30979 0.31467 0.31742 Eigenvalues --- 0.33688 0.33965 0.34311 0.34351 0.34376 Eigenvalues --- 0.34504 0.34546 0.34594 0.34647 0.34943 Eigenvalues --- 0.38440 0.39013 0.55752 0.94205 1.00204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.31225311D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92204 -2.00000 2.07796 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01004709 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00005544 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86163 -0.00005 0.00034 -0.00063 -0.00029 2.86133 R2 2.05685 -0.00011 0.00005 -0.00046 -0.00041 2.05644 R3 2.06819 -0.00011 -0.00091 0.00077 -0.00014 2.06806 R4 2.06606 -0.00014 -0.00115 0.00087 -0.00028 2.06578 R5 2.87048 -0.00007 0.00053 -0.00109 -0.00057 2.86991 R6 2.28925 0.00008 -0.00058 0.00090 0.00032 2.28957 R7 2.87474 0.00002 -0.00016 0.00025 0.00009 2.87483 R8 2.07000 0.00002 0.00020 -0.00018 0.00002 2.07002 R9 2.06908 -0.00001 -0.00030 0.00032 0.00002 2.06910 R10 2.85635 -0.00000 0.00016 -0.00022 -0.00007 2.85628 R11 2.06296 -0.00001 0.00041 -0.00035 0.00006 2.06302 R12 2.06670 -0.00001 -0.00046 0.00032 -0.00014 2.06656 R13 2.54522 -0.00004 -0.00008 -0.00001 -0.00009 2.54513 R14 2.28235 -0.00000 -0.00035 0.00043 0.00008 2.28243 R15 2.73827 0.00001 -0.00008 0.00013 0.00005 2.73832 R16 2.85874 -0.00001 -0.00004 0.00002 -0.00003 2.85871 R17 2.06237 -0.00004 -0.00013 -0.00001 -0.00014 2.06223 R18 2.06191 0.00001 0.00007 -0.00002 0.00006 2.06197 R19 2.06422 -0.00001 0.00003 -0.00006 -0.00003 2.06419 R20 2.06258 -0.00002 -0.00012 0.00005 -0.00007 2.06251 R21 2.06242 0.00000 -0.00000 0.00001 0.00001 2.06243 A1 1.91967 0.00001 0.00026 -0.00034 -0.00008 1.91959 A2 1.91299 -0.00001 -0.00048 0.00010 -0.00038 1.91260 A3 1.93463 0.00006 -0.00011 0.00122 0.00111 1.93574 A4 1.90772 -0.00003 -0.00127 0.00094 -0.00033 1.90740 A5 1.92156 -0.00001 -0.00066 0.00112 0.00046 1.92202 A6 1.86641 -0.00003 0.00227 -0.00309 -0.00082 1.86559 A7 2.02822 0.00007 -0.00127 0.00203 0.00076 2.02898 A8 2.12361 -0.00004 0.00098 -0.00154 -0.00056 2.12305 A9 2.13134 -0.00002 0.00030 -0.00050 -0.00020 2.13115 A10 1.98322 0.00000 -0.00017 0.00017 0.00000 1.98323 A11 1.88159 -0.00000 0.00018 0.00025 0.00043 1.88202 A12 1.89913 0.00001 -0.00013 -0.00003 -0.00016 1.89897 A13 1.92358 -0.00000 0.00198 -0.00170 0.00029 1.92387 A14 1.94252 -0.00001 -0.00077 0.00039 -0.00038 1.94214 A15 1.82625 -0.00000 -0.00115 0.00098 -0.00017 1.82608 A16 1.96737 -0.00001 0.00007 -0.00018 -0.00010 1.96727 A17 1.94903 -0.00001 -0.00183 0.00118 -0.00065 1.94838 A18 1.92362 -0.00000 0.00289 -0.00227 0.00063 1.92425 A19 1.90125 0.00000 -0.00187 0.00131 -0.00055 1.90070 A20 1.88186 0.00001 0.00206 -0.00134 0.00074 1.88260 A21 1.83485 0.00000 -0.00134 0.00133 -0.00002 1.83483 A22 1.93705 0.00002 -0.00062 0.00075 0.00014 1.93719 A23 2.18973 -0.00002 0.00047 -0.00057 -0.00010 2.18964 A24 2.15628 -0.00000 0.00019 -0.00023 -0.00003 2.15625 A25 2.03002 0.00001 0.00014 -0.00008 0.00006 2.03008 A26 1.87889 -0.00000 0.00012 -0.00015 -0.00003 1.87886 A27 1.89397 -0.00000 0.00003 0.00006 0.00009 1.89406 A28 1.89435 -0.00000 0.00010 -0.00027 -0.00017 1.89418 A29 1.95629 0.00001 -0.00006 0.00032 0.00027 1.95656 A30 1.95728 -0.00001 -0.00019 0.00005 -0.00014 1.95714 A31 1.88140 -0.00000 0.00002 -0.00003 -0.00001 1.88139 A32 1.91316 -0.00000 0.00008 -0.00009 -0.00001 1.91314 A33 1.93850 0.00001 -0.00007 0.00014 0.00007 1.93858 A34 1.93845 -0.00000 0.00012 -0.00018 -0.00006 1.93839 A35 1.88991 -0.00000 -0.00023 0.00025 0.00003 1.88994 A36 1.89003 0.00000 0.00005 -0.00004 0.00001 1.89004 A37 1.89245 -0.00000 0.00004 -0.00007 -0.00003 1.89242 D1 3.00142 0.00002 0.00255 -0.00814 -0.00558 2.99584 D2 -0.13476 -0.00001 0.00025 -0.00736 -0.00711 -0.14186 D3 -1.18390 -0.00002 0.00085 -0.00713 -0.00627 -1.19017 D4 1.96311 -0.00004 -0.00145 -0.00635 -0.00780 1.95531 D5 0.87230 -0.00002 0.00328 -0.01013 -0.00685 0.86545 D6 -2.26388 -0.00005 0.00098 -0.00935 -0.00837 -2.27225 D7 3.01183 -0.00001 0.00918 -0.00707 0.00211 3.01394 D8 -1.13411 -0.00001 0.01173 -0.00894 0.00279 -1.13132 D9 0.83709 -0.00001 0.01041 -0.00768 0.00273 0.83982 D10 -0.13521 0.00001 0.01150 -0.00786 0.00364 -0.13157 D11 2.00204 0.00001 0.01405 -0.00973 0.00432 2.00636 D12 -2.30994 0.00001 0.01273 -0.00847 0.00426 -2.30568 D13 2.97119 0.00000 0.02726 -0.01963 0.00763 2.97882 D14 -1.16489 -0.00000 0.02349 -0.01714 0.00634 -1.15855 D15 0.86775 -0.00000 0.02252 -0.01621 0.00631 0.87406 D16 0.85729 0.00000 0.02569 -0.01883 0.00686 0.86415 D17 3.00439 -0.00000 0.02191 -0.01634 0.00557 3.00997 D18 -1.24615 -0.00000 0.02095 -0.01541 0.00555 -1.24061 D19 -1.16082 0.00001 0.02636 -0.01923 0.00713 -1.15369 D20 0.98629 0.00000 0.02258 -0.01675 0.00583 0.99212 D21 3.01893 0.00000 0.02161 -0.01581 0.00581 3.02474 D22 2.93824 -0.00001 0.03585 -0.02599 0.00986 2.94810 D23 -0.21973 0.00000 0.03957 -0.02886 0.01071 -0.20902 D24 0.76470 0.00000 0.03955 -0.02837 0.01118 0.77588 D25 -2.39327 0.00001 0.04327 -0.03124 0.01204 -2.38123 D26 -1.21774 -0.00001 0.04099 -0.02989 0.01110 -1.20664 D27 1.90747 -0.00000 0.04471 -0.03276 0.01195 1.91942 D28 3.10801 -0.00000 0.00632 -0.00489 0.00144 3.10945 D29 -0.01758 -0.00001 0.00269 -0.00208 0.00061 -0.01697 D30 3.13680 0.00002 -0.00151 0.00660 0.00508 -3.14131 D31 -1.02556 0.00003 -0.00150 0.00693 0.00544 -1.02012 D32 1.01455 0.00003 -0.00141 0.00678 0.00538 1.01992 D33 3.14054 0.00000 0.00065 -0.00066 -0.00001 3.14053 D34 -1.05493 0.00000 0.00038 -0.00032 0.00006 -1.05486 D35 1.05271 0.00000 0.00046 -0.00043 0.00003 1.05274 D36 1.05903 -0.00000 0.00058 -0.00083 -0.00026 1.05877 D37 -3.13644 -0.00000 0.00030 -0.00049 -0.00019 -3.13662 D38 -1.02880 -0.00000 0.00039 -0.00060 -0.00022 -1.02902 D39 -1.06008 -0.00000 0.00074 -0.00107 -0.00033 -1.06041 D40 1.02764 -0.00000 0.00047 -0.00072 -0.00026 1.02739 D41 3.13528 -0.00000 0.00055 -0.00084 -0.00029 3.13499 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.038749 0.001800 NO RMS Displacement 0.010046 0.001200 NO Predicted change in Energy=-3.944768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004862 0.075153 0.002416 2 6 0 0.012771 -0.075189 1.509066 3 6 0 1.365957 0.040969 2.188642 4 6 0 1.286023 0.057365 3.707745 5 6 0 2.642692 -0.053197 4.364856 6 8 0 2.562177 0.204641 5.684315 7 6 0 3.794721 0.090054 6.437617 8 6 0 3.482243 0.417638 7.881051 9 1 0 4.392345 0.339707 8.480063 10 1 0 3.094471 1.433259 7.977879 11 1 0 2.743305 -0.274153 8.289133 12 1 0 4.179352 -0.924497 6.320801 13 1 0 4.527639 0.775876 6.009739 14 8 0 3.670829 -0.348581 3.804067 15 1 0 0.787462 0.956518 4.074867 16 1 0 0.672129 -0.774793 4.063496 17 1 0 1.984049 -0.797963 1.850904 18 1 0 1.876732 0.931528 1.808025 19 8 0 -1.005465 -0.280732 2.132678 20 1 0 -0.979776 -0.170209 -0.390670 21 1 0 0.253849 1.106828 -0.264594 22 1 0 0.763326 -0.563823 -0.457419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514153 0.000000 3 C 2.575526 1.518694 0.000000 4 C 3.920606 2.544196 1.521293 0.000000 5 C 5.099559 3.882332 2.524842 1.511479 0.000000 6 O 6.232222 4.900049 3.698305 2.357347 1.346824 7 C 7.468270 6.214585 4.894394 3.707673 2.375717 8 C 8.618722 7.272023 6.084741 4.729658 3.645567 9 H 9.549371 8.243034 6.987864 5.701225 4.488940 10 H 8.660147 7.322420 6.200121 4.837108 3.932886 11 H 8.734458 7.311957 6.261979 4.818992 3.931780 12 H 7.638564 6.421411 5.091371 4.020381 2.635566 13 H 7.552116 6.431517 5.013691 4.040236 2.635532 14 O 5.298246 4.327027 2.841440 2.421026 1.207809 15 H 4.239590 2.871916 2.175025 1.091704 2.132017 16 H 4.202383 2.729343 2.159153 1.093577 2.120056 17 H 2.845421 2.127250 1.095405 2.160252 2.703413 18 H 2.738156 2.139441 1.094922 2.173024 2.844954 19 O 2.384414 1.211587 2.393798 2.801083 4.282924 20 H 1.088224 2.145501 3.492837 4.688564 5.979213 21 H 1.094368 2.145030 2.896758 4.236299 5.337044 22 H 1.093164 2.160824 2.780392 4.243546 5.200682 6 7 8 9 10 6 O 0.000000 7 C 1.449055 0.000000 8 C 2.391138 1.512765 0.000000 9 H 3.344243 2.142677 1.092324 0.000000 10 H 2.655801 2.160315 1.091435 1.769893 0.000000 11 H 2.654643 2.160147 1.091391 1.769918 1.770721 12 H 2.072516 1.091283 2.172939 2.511173 3.079268 13 H 2.072498 1.091146 2.173245 2.512179 2.521844 14 O 2.251776 2.672702 4.152645 4.781136 4.574697 15 H 2.511027 3.921346 4.694601 5.725503 4.558846 16 H 2.675561 4.016839 4.887981 5.881172 5.105451 17 H 4.004309 5.010494 6.331268 7.144224 6.614471 18 H 4.002977 5.081327 6.302650 7.155044 6.308861 19 O 5.057448 6.458465 7.326052 8.355273 7.342589 20 H 7.042114 8.336010 9.416822 10.383139 9.444745 21 H 6.444519 7.647956 8.789143 9.704877 8.724336 22 H 6.445719 7.560320 8.825297 9.688381 8.976460 11 12 13 14 15 11 H 0.000000 12 H 2.521806 0.000000 13 H 3.079292 1.763330 0.000000 14 O 4.580574 2.631393 2.619832 0.000000 15 H 4.806237 4.481892 4.214889 3.176543 0.000000 16 H 4.732485 4.173542 4.588834 3.039928 1.735185 17 H 6.503971 4.981501 5.122766 2.619545 3.075068 18 H 6.649013 5.395557 4.970507 2.973491 2.515096 19 O 7.208000 6.696054 6.838367 4.966474 2.918471 20 H 9.445163 8.498787 8.496583 6.265441 4.932916 21 H 9.015028 7.931159 7.598820 5.508899 4.374729 22 H 8.972536 7.598920 7.601906 5.163348 4.780548 16 17 18 19 20 16 H 0.000000 17 H 2.572399 0.000000 18 H 3.074044 1.733348 0.000000 19 O 2.605087 3.046985 3.143570 0.000000 20 H 4.788935 3.768684 3.769312 2.525897 0.000000 21 H 4.737913 3.331239 2.638224 3.042714 1.780042 22 H 4.526754 2.621705 2.933936 3.149185 1.788237 21 22 21 H 0.000000 22 H 1.757220 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.184204 0.472264 0.244193 2 6 0 -2.910235 -0.303737 -0.015585 3 6 0 -1.611990 0.473625 0.113633 4 6 0 -0.367909 -0.396349 0.014943 5 6 0 0.904708 0.413602 -0.079895 6 8 0 1.988492 -0.370537 0.076542 7 6 0 3.276465 0.283993 -0.035156 8 6 0 4.344606 -0.767244 0.170833 9 1 0 5.332097 -0.307028 0.091877 10 1 0 4.258534 -1.226091 1.157384 11 1 0 4.271797 -1.553300 -0.582792 12 1 0 3.343990 0.750636 -1.019322 13 1 0 3.329097 1.075862 0.713692 14 8 0 0.965000 1.602341 -0.284998 15 1 0 -0.288361 -1.082316 0.860483 16 1 0 -0.423846 -1.038001 -0.868837 17 1 0 -1.600937 1.240497 -0.668478 18 1 0 -1.629687 1.036563 1.052591 19 8 0 -2.930782 -1.477908 -0.313652 20 1 0 -5.049028 -0.134226 -0.017492 21 1 0 -4.239496 0.742737 1.303168 22 1 0 -4.194495 1.406585 -0.323210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1444719 0.4624890 0.4247387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1108216816 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.69D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000049 0.000023 -0.000031 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827098991 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169694 -0.000046123 -0.000051193 2 6 -0.000125502 -0.000024867 0.000068147 3 6 0.000023373 0.000000664 0.000014448 4 6 -0.000007202 0.000014315 -0.000009147 5 6 0.000061249 -0.000044590 -0.000009816 6 8 -0.000011360 0.000041967 -0.000036045 7 6 -0.000010150 -0.000039482 0.000005869 8 6 -0.000005495 -0.000005133 -0.000007105 9 1 0.000003054 0.000004263 0.000002642 10 1 0.000003428 -0.000001835 0.000000957 11 1 0.000001313 -0.000000125 -0.000000574 12 1 0.000002295 0.000010481 -0.000003705 13 1 0.000001767 0.000013334 0.000003405 14 8 -0.000031278 0.000012106 0.000022522 15 1 -0.000016791 -0.000010690 0.000012639 16 1 -0.000006145 0.000012590 0.000010404 17 1 0.000006719 0.000007726 -0.000019321 18 1 0.000012438 -0.000018059 -0.000009568 19 8 0.000068188 0.000037514 -0.000037018 20 1 -0.000018364 0.000011152 -0.000022180 21 1 -0.000073112 -0.000001793 0.000035189 22 1 -0.000048117 0.000026586 0.000029450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169694 RMS 0.000036774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082739 RMS 0.000018594 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.22D-06 DEPred=-3.94D-07 R= 3.10D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 8.1867D-01 1.1910D-01 Trust test= 3.10D+00 RLast= 3.97D-02 DXMaxT set to 4.87D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00020 0.00158 0.00512 0.00537 0.00584 Eigenvalues --- 0.00911 0.02363 0.02862 0.03847 0.04056 Eigenvalues --- 0.05084 0.05310 0.05374 0.05413 0.05658 Eigenvalues --- 0.05675 0.05830 0.06912 0.07819 0.09589 Eigenvalues --- 0.09737 0.11297 0.13151 0.13294 0.13625 Eigenvalues --- 0.15907 0.15993 0.16001 0.16081 0.16100 Eigenvalues --- 0.16979 0.21871 0.21944 0.22411 0.24955 Eigenvalues --- 0.25000 0.25025 0.25798 0.26560 0.30139 Eigenvalues --- 0.30447 0.30856 0.30973 0.31435 0.31702 Eigenvalues --- 0.32692 0.33952 0.34312 0.34348 0.34355 Eigenvalues --- 0.34495 0.34551 0.34593 0.34598 0.34649 Eigenvalues --- 0.36985 0.38707 0.55586 0.97754 1.00308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.79925849D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65371 -0.28411 -0.36959 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00784330 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004342 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 0.00001 -0.00057 0.00030 -0.00027 2.86107 R2 2.05644 0.00002 -0.00063 0.00033 -0.00030 2.05614 R3 2.06806 -0.00003 0.00007 -0.00023 -0.00016 2.06790 R4 2.06578 -0.00006 0.00006 -0.00036 -0.00030 2.06548 R5 2.86991 0.00001 -0.00096 0.00056 -0.00040 2.86951 R6 2.28957 -0.00008 0.00065 -0.00044 0.00020 2.28977 R7 2.87483 -0.00001 0.00018 -0.00008 0.00010 2.87492 R8 2.07002 0.00000 -0.00008 0.00009 0.00001 2.07002 R9 2.06910 -0.00001 0.00015 -0.00010 0.00005 2.06915 R10 2.85628 0.00000 -0.00022 0.00016 -0.00006 2.85622 R11 2.06302 0.00000 -0.00018 0.00004 -0.00013 2.06289 R12 2.06656 -0.00000 0.00012 -0.00002 0.00009 2.06666 R13 2.54513 -0.00003 -0.00008 -0.00003 -0.00011 2.54502 R14 2.28243 -0.00004 0.00027 -0.00020 0.00007 2.28250 R15 2.73832 -0.00000 0.00007 -0.00002 0.00005 2.73837 R16 2.85871 -0.00000 -0.00002 -0.00002 -0.00003 2.85868 R17 2.06223 -0.00001 -0.00010 -0.00001 -0.00010 2.06212 R18 2.06197 0.00001 0.00001 0.00003 0.00003 2.06200 R19 2.06419 0.00000 -0.00006 0.00004 -0.00002 2.06417 R20 2.06251 -0.00000 -0.00004 -0.00001 -0.00005 2.06247 R21 2.06243 -0.00000 0.00001 -0.00001 0.00000 2.06243 A1 1.91959 0.00002 -0.00022 0.00023 0.00001 1.91960 A2 1.91260 -0.00005 0.00000 -0.00043 -0.00043 1.91217 A3 1.93574 0.00001 0.00116 -0.00033 0.00083 1.93658 A4 1.90740 -0.00002 0.00042 -0.00075 -0.00033 1.90706 A5 1.92202 -0.00000 0.00080 -0.00037 0.00043 1.92245 A6 1.86559 0.00004 -0.00221 0.00167 -0.00054 1.86505 A7 2.02898 -0.00006 0.00149 -0.00103 0.00046 2.02944 A8 2.12305 0.00003 -0.00112 0.00074 -0.00038 2.12268 A9 2.13115 0.00002 -0.00037 0.00029 -0.00008 2.13106 A10 1.98323 -0.00001 -0.00001 0.00005 0.00003 1.98326 A11 1.88202 -0.00001 0.00037 -0.00034 0.00004 1.88205 A12 1.89897 0.00001 -0.00010 0.00017 0.00008 1.89905 A13 1.92387 0.00002 -0.00071 0.00032 -0.00038 1.92349 A14 1.94214 0.00001 0.00005 0.00012 0.00017 1.94231 A15 1.82608 -0.00002 0.00044 -0.00038 0.00006 1.82614 A16 1.96727 -0.00001 -0.00023 0.00011 -0.00011 1.96716 A17 1.94838 0.00001 0.00039 0.00005 0.00045 1.94882 A18 1.92425 0.00001 -0.00089 0.00021 -0.00068 1.92357 A19 1.90070 0.00001 0.00047 0.00005 0.00053 1.90123 A20 1.88260 0.00000 -0.00038 -0.00004 -0.00041 1.88219 A21 1.83483 -0.00001 0.00067 -0.00044 0.00024 1.83506 A22 1.93719 -0.00004 0.00039 -0.00029 0.00010 1.93729 A23 2.18964 0.00003 -0.00032 0.00021 -0.00011 2.18953 A24 2.15625 0.00001 -0.00009 0.00008 -0.00000 2.15624 A25 2.03008 -0.00000 -0.00005 0.00003 -0.00002 2.03006 A26 1.87886 0.00000 -0.00012 0.00008 -0.00004 1.87881 A27 1.89406 0.00000 0.00011 -0.00002 0.00009 1.89415 A28 1.89418 -0.00000 -0.00026 0.00009 -0.00018 1.89400 A29 1.95656 0.00000 0.00031 -0.00011 0.00020 1.95675 A30 1.95714 -0.00000 -0.00003 -0.00005 -0.00008 1.95706 A31 1.88139 0.00000 -0.00002 0.00002 0.00001 1.88139 A32 1.91314 0.00000 -0.00006 0.00004 -0.00002 1.91312 A33 1.93858 0.00000 0.00012 -0.00005 0.00007 1.93864 A34 1.93839 -0.00000 -0.00014 0.00008 -0.00006 1.93833 A35 1.88994 -0.00000 0.00015 -0.00014 0.00001 1.88995 A36 1.89004 0.00000 -0.00001 0.00002 0.00001 1.89005 A37 1.89242 0.00000 -0.00005 0.00004 -0.00001 1.89241 D1 2.99584 0.00001 -0.00619 -0.00039 -0.00658 2.98926 D2 -0.14186 0.00000 -0.00684 -0.00037 -0.00721 -0.14908 D3 -1.19017 -0.00004 -0.00582 -0.00144 -0.00726 -1.19743 D4 1.95531 -0.00004 -0.00647 -0.00142 -0.00789 1.94742 D5 0.86545 -0.00001 -0.00783 0.00014 -0.00769 0.85776 D6 -2.27225 -0.00001 -0.00848 0.00016 -0.00832 -2.28057 D7 3.01394 -0.00001 -0.00294 -0.00080 -0.00375 3.01019 D8 -1.13132 0.00000 -0.00358 -0.00060 -0.00418 -1.13551 D9 0.83982 -0.00001 -0.00293 -0.00113 -0.00406 0.83576 D10 -0.13157 -0.00000 -0.00229 -0.00082 -0.00311 -0.13468 D11 2.00636 0.00001 -0.00293 -0.00062 -0.00355 2.00281 D12 -2.30568 -0.00001 -0.00228 -0.00115 -0.00342 -2.30910 D13 2.97882 -0.00001 -0.00706 0.00013 -0.00693 2.97189 D14 -1.15855 0.00000 -0.00631 0.00032 -0.00598 -1.16453 D15 0.87406 -0.00000 -0.00579 -0.00005 -0.00584 0.86822 D16 0.86415 -0.00000 -0.00701 0.00030 -0.00672 0.85743 D17 3.00997 0.00000 -0.00627 0.00049 -0.00577 3.00419 D18 -1.24061 -0.00000 -0.00575 0.00011 -0.00563 -1.24624 D19 -1.15369 -0.00000 -0.00715 0.00049 -0.00666 -1.16035 D20 0.99212 0.00001 -0.00640 0.00068 -0.00572 0.98641 D21 3.02474 0.00000 -0.00589 0.00031 -0.00558 3.01916 D22 2.94810 -0.00000 -0.00933 -0.00024 -0.00958 2.93852 D23 -0.20902 -0.00000 -0.01039 0.00006 -0.01033 -0.21935 D24 0.77588 -0.00001 -0.01003 -0.00043 -0.01046 0.76542 D25 -2.38123 -0.00001 -0.01109 -0.00013 -0.01122 -2.39245 D26 -1.20664 0.00000 -0.01087 0.00008 -0.01079 -1.21743 D27 1.91942 0.00000 -0.01192 0.00038 -0.01154 1.90788 D28 3.10945 -0.00001 -0.00196 -0.00006 -0.00202 3.10743 D29 -0.01697 -0.00001 -0.00092 -0.00036 -0.00128 -0.01825 D30 -3.14131 0.00001 0.00567 -0.00096 0.00471 -3.13660 D31 -1.02012 0.00001 0.00603 -0.00106 0.00497 -1.01515 D32 1.01992 0.00002 0.00592 -0.00099 0.00493 1.02485 D33 3.14053 0.00000 -0.00036 0.00036 -0.00000 3.14053 D34 -1.05486 0.00000 -0.00014 0.00018 0.00004 -1.05482 D35 1.05274 0.00000 -0.00022 0.00025 0.00003 1.05277 D36 1.05877 0.00000 -0.00060 0.00040 -0.00020 1.05857 D37 -3.13662 -0.00000 -0.00037 0.00022 -0.00016 -3.13678 D38 -1.02902 -0.00000 -0.00045 0.00029 -0.00017 -1.02918 D39 -1.06041 0.00000 -0.00078 0.00048 -0.00029 -1.06070 D40 1.02739 -0.00000 -0.00055 0.00030 -0.00025 1.02714 D41 3.13499 -0.00000 -0.00063 0.00038 -0.00026 3.13473 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.031838 0.001800 NO RMS Displacement 0.007843 0.001200 NO Predicted change in Energy=-7.619457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005096 0.078160 0.002695 2 6 0 0.014169 -0.079071 1.508493 3 6 0 1.366214 0.042254 2.188962 4 6 0 1.285330 0.056250 3.708090 5 6 0 2.641349 -0.058707 4.365719 6 8 0 2.562938 0.208686 5.683342 7 6 0 3.794428 0.088613 6.437565 8 6 0 3.483230 0.422054 7.879916 9 1 0 4.392535 0.340197 8.479593 10 1 0 3.101590 1.440242 7.973825 11 1 0 2.739888 -0.264137 8.289456 12 1 0 4.173093 -0.928438 6.323548 13 1 0 4.531543 0.768998 6.008177 14 8 0 3.667242 -0.365429 3.806830 15 1 0 0.787945 0.955310 4.076820 16 1 0 0.669966 -0.775930 4.061392 17 1 0 1.988167 -0.793673 1.850846 18 1 0 1.873412 0.935445 1.809662 19 8 0 -1.003095 -0.293206 2.131008 20 1 0 -0.975979 -0.177890 -0.392034 21 1 0 0.240353 1.114354 -0.258874 22 1 0 0.772278 -0.547683 -0.460352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514012 0.000000 3 C 2.575597 1.518481 0.000000 4 C 3.920387 2.544089 1.521344 0.000000 5 C 5.099465 3.881524 2.524764 1.511449 0.000000 6 O 6.231320 4.899836 3.697369 2.357358 1.346765 7 C 7.467711 6.214035 4.893771 3.707648 2.375677 8 C 8.617789 7.271900 6.083827 4.729556 3.645472 9 H 9.548617 8.242700 6.987090 5.701104 4.488846 10 H 8.659241 7.324001 6.199237 4.838463 3.934094 11 H 8.733079 7.310626 6.260741 4.817395 3.930346 12 H 7.637973 6.418943 5.090738 4.018632 2.633584 13 H 7.551940 6.432188 5.013369 4.041820 2.637347 14 O 5.299012 4.325424 2.842258 2.420964 1.207847 15 H 4.240370 2.874887 2.175333 1.091633 2.132323 16 H 4.200541 2.726348 2.158745 1.093627 2.119758 17 H 2.847513 2.127094 1.095409 2.160024 2.700261 18 H 2.736910 2.139330 1.094947 2.173213 2.848069 19 O 2.384130 1.211695 2.393641 2.801107 4.281460 20 H 1.088063 2.145265 3.492259 4.688215 5.977916 21 H 1.094286 2.144530 2.899804 4.236551 5.341134 22 H 1.093005 2.161175 2.778426 4.243097 5.198412 6 7 8 9 10 6 O 0.000000 7 C 1.449082 0.000000 8 C 2.391108 1.512747 0.000000 9 H 3.344210 2.142640 1.092314 0.000000 10 H 2.655784 2.160329 1.091410 1.769871 0.000000 11 H 2.654563 2.160090 1.091393 1.769919 1.770695 12 H 2.072562 1.091229 2.173021 2.511199 3.079315 13 H 2.072407 1.091162 2.173186 2.512189 2.521727 14 O 2.251754 2.672657 4.152592 4.781075 4.576490 15 H 2.507780 3.919595 4.691744 5.723272 4.557933 16 H 2.680212 4.019440 4.891906 5.884196 5.111883 17 H 4.002888 5.007893 6.329524 7.141914 6.612182 18 H 4.001128 5.081822 6.301036 7.154599 6.305564 19 O 5.058416 6.458208 7.327254 8.355750 7.347911 20 H 7.041560 8.334940 9.416455 10.382443 9.446296 21 H 6.443956 7.650221 8.788369 9.705707 8.721824 22 H 6.443876 7.557746 8.823248 9.685929 8.972897 11 12 13 14 15 11 H 0.000000 12 H 2.521937 0.000000 13 H 3.079226 1.763303 0.000000 14 O 4.578666 2.628067 2.622951 0.000000 15 H 4.800358 4.478339 4.216560 3.179245 0.000000 16 H 4.735297 4.172830 4.592228 3.035948 1.735324 17 H 6.503936 4.979671 5.118017 2.613150 3.074806 18 H 6.646616 5.397940 4.972011 2.983082 2.513690 19 O 7.206751 6.691326 6.840537 4.962423 2.924518 20 H 9.443695 8.495605 8.496593 6.262997 4.936216 21 H 9.012317 7.935220 7.603256 5.519354 4.373030 22 H 8.972794 7.598146 7.596551 5.159736 4.779661 16 17 18 19 20 16 H 0.000000 17 H 2.573807 0.000000 18 H 3.073658 1.733411 0.000000 19 O 2.599719 3.045753 3.144383 0.000000 20 H 4.785372 3.767740 3.769087 2.525821 0.000000 21 H 4.735233 3.338613 2.641540 3.039560 1.779632 22 H 4.528656 2.623078 2.926624 3.151484 1.788244 21 22 21 H 0.000000 22 H 1.756674 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.183611 0.470854 0.252225 2 6 0 -2.910007 -0.302459 -0.016390 3 6 0 -1.611464 0.472944 0.118967 4 6 0 -0.367887 -0.397290 0.015559 5 6 0 0.904521 0.412546 -0.082533 6 8 0 1.988386 -0.369803 0.081619 7 6 0 3.276247 0.284184 -0.034798 8 6 0 4.344581 -0.766163 0.174578 9 1 0 5.331977 -0.306368 0.092199 10 1 0 4.259825 -1.220545 1.163279 11 1 0 4.270688 -1.555608 -0.575392 12 1 0 3.342444 0.746555 -1.021008 13 1 0 3.329812 1.079289 0.710570 14 8 0 0.964575 1.599729 -0.296736 15 1 0 -0.285948 -1.084845 0.859489 16 1 0 -0.426938 -1.037066 -0.869438 17 1 0 -1.598962 1.244662 -0.658347 18 1 0 -1.629557 1.029999 1.061449 19 8 0 -2.931259 -1.473919 -0.325314 20 1 0 -5.048361 -0.130460 -0.020737 21 1 0 -4.241045 0.724276 1.315212 22 1 0 -4.191829 1.414359 -0.299492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1459827 0.4623938 0.4249232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1302149763 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.73D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000415 -0.000013 0.000012 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827099739 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267260 -0.000029823 -0.000050119 2 6 -0.000353588 -0.000011835 0.000146773 3 6 0.000088848 0.000022460 0.000032713 4 6 -0.000001065 0.000002259 -0.000035566 5 6 0.000101192 -0.000054386 -0.000033125 6 8 -0.000009808 0.000013256 -0.000005586 7 6 -0.000018718 0.000007331 -0.000008586 8 6 -0.000002528 -0.000023505 -0.000003155 9 1 0.000007314 0.000005849 0.000008683 10 1 -0.000000975 0.000013469 -0.000000223 11 1 0.000003838 -0.000000732 0.000001236 12 1 0.000002037 -0.000010886 0.000002926 13 1 0.000010005 0.000006947 0.000003473 14 8 -0.000065750 0.000029916 0.000042697 15 1 -0.000016206 0.000004299 0.000009132 16 1 0.000000266 0.000007378 0.000009208 17 1 -0.000002543 -0.000009917 -0.000019883 18 1 0.000010795 -0.000014577 -0.000009723 19 8 0.000177980 0.000031647 -0.000087215 20 1 -0.000110113 -0.000012722 -0.000063255 21 1 -0.000085041 0.000090955 0.000045767 22 1 -0.000003199 -0.000067383 0.000013829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353588 RMS 0.000071346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199833 RMS 0.000036885 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 DE= -7.48D-07 DEPred=-7.62D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.90D-02 DXMaxT set to 4.87D-01 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00021 0.00105 0.00513 0.00539 0.00584 Eigenvalues --- 0.00945 0.02365 0.02994 0.03847 0.04069 Eigenvalues --- 0.05132 0.05313 0.05329 0.05453 0.05658 Eigenvalues --- 0.05680 0.05827 0.06894 0.07445 0.09594 Eigenvalues --- 0.09725 0.11297 0.13150 0.13292 0.13624 Eigenvalues --- 0.15802 0.16000 0.16007 0.16085 0.16166 Eigenvalues --- 0.16739 0.21879 0.21938 0.22576 0.24305 Eigenvalues --- 0.25006 0.25041 0.25386 0.26390 0.30180 Eigenvalues --- 0.30474 0.30906 0.30979 0.31491 0.31715 Eigenvalues --- 0.33285 0.33954 0.34312 0.34347 0.34356 Eigenvalues --- 0.34503 0.34581 0.34606 0.34646 0.34709 Eigenvalues --- 0.38526 0.41371 0.55611 0.98280 1.00068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.09655341D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41165 -1.25492 -0.36087 0.20414 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00458662 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86107 0.00005 -0.00022 0.00028 0.00006 2.86113 R2 2.05614 0.00013 -0.00029 0.00043 0.00014 2.05628 R3 2.06790 0.00006 -0.00033 0.00040 0.00007 2.06797 R4 2.06548 0.00003 -0.00060 0.00041 -0.00019 2.06529 R5 2.86951 0.00009 -0.00033 0.00036 0.00003 2.86955 R6 2.28977 -0.00020 0.00009 -0.00020 -0.00011 2.28967 R7 2.87492 -0.00001 0.00008 -0.00009 -0.00001 2.87491 R8 2.07002 0.00001 0.00006 0.00000 0.00007 2.07009 R9 2.06915 -0.00000 -0.00001 0.00002 0.00002 2.06917 R10 2.85622 0.00003 0.00000 0.00006 0.00007 2.85629 R11 2.06289 0.00001 -0.00006 0.00005 -0.00001 2.06288 R12 2.06666 -0.00000 -0.00000 0.00002 0.00002 2.06667 R13 2.54502 0.00000 -0.00016 0.00009 -0.00007 2.54495 R14 2.28250 -0.00008 -0.00001 -0.00005 -0.00006 2.28244 R15 2.73837 0.00000 0.00006 -0.00002 0.00004 2.73840 R16 2.85868 0.00000 -0.00005 0.00003 -0.00002 2.85866 R17 2.06212 0.00001 -0.00017 0.00009 -0.00007 2.06205 R18 2.06200 0.00001 0.00007 -0.00000 0.00007 2.06207 R19 2.06417 0.00001 -0.00001 0.00002 0.00001 2.06419 R20 2.06247 0.00001 -0.00008 0.00008 -0.00000 2.06246 R21 2.06243 -0.00000 0.00001 -0.00001 -0.00000 2.06243 A1 1.91960 0.00003 0.00010 -0.00002 0.00007 1.91968 A2 1.91217 -0.00008 -0.00081 -0.00029 -0.00110 1.91108 A3 1.93658 -0.00002 0.00111 -0.00022 0.00089 1.93746 A4 1.90706 -0.00002 -0.00087 -0.00012 -0.00099 1.90608 A5 1.92245 -0.00000 0.00040 -0.00005 0.00035 1.92280 A6 1.86505 0.00010 0.00003 0.00072 0.00075 1.86580 A7 2.02944 -0.00013 0.00022 -0.00051 -0.00029 2.02915 A8 2.12268 0.00009 -0.00021 0.00039 0.00019 2.12286 A9 2.13106 0.00004 -0.00001 0.00012 0.00010 2.13116 A10 1.98326 0.00001 0.00006 0.00007 0.00013 1.98339 A11 1.88205 -0.00002 0.00007 -0.00030 -0.00023 1.88182 A12 1.89905 -0.00000 0.00008 0.00004 0.00012 1.89916 A13 1.92349 0.00001 0.00000 -0.00004 -0.00004 1.92344 A14 1.94231 0.00000 0.00002 0.00012 0.00014 1.94245 A15 1.82614 -0.00001 -0.00025 0.00011 -0.00014 1.82600 A16 1.96716 0.00001 -0.00009 0.00012 0.00004 1.96720 A17 1.94882 -0.00000 0.00008 0.00001 0.00009 1.94891 A18 1.92357 0.00000 -0.00014 -0.00003 -0.00017 1.92340 A19 1.90123 -0.00000 0.00020 -0.00005 0.00015 1.90138 A20 1.88219 -0.00001 0.00001 -0.00010 -0.00010 1.88209 A21 1.83506 -0.00001 -0.00005 0.00003 -0.00002 1.83505 A22 1.93729 -0.00002 0.00000 -0.00002 -0.00001 1.93728 A23 2.18953 0.00002 -0.00003 -0.00000 -0.00003 2.18949 A24 2.15624 0.00000 0.00002 0.00002 0.00004 2.15628 A25 2.03006 -0.00000 0.00003 -0.00002 0.00002 2.03008 A26 1.87881 0.00001 -0.00001 0.00003 0.00002 1.87883 A27 1.89415 -0.00000 0.00011 -0.00003 0.00009 1.89424 A28 1.89400 0.00000 -0.00019 0.00008 -0.00012 1.89389 A29 1.95675 -0.00001 0.00025 -0.00009 0.00016 1.95691 A30 1.95706 -0.00001 -0.00017 0.00001 -0.00016 1.95690 A31 1.88139 0.00000 0.00001 0.00001 0.00002 1.88141 A32 1.91312 0.00001 0.00000 0.00001 0.00001 1.91313 A33 1.93864 -0.00000 0.00007 -0.00003 0.00004 1.93868 A34 1.93833 0.00000 -0.00004 0.00003 -0.00001 1.93832 A35 1.88995 -0.00000 -0.00006 -0.00002 -0.00007 1.88988 A36 1.89005 -0.00000 0.00003 -0.00001 0.00001 1.89006 A37 1.89241 0.00000 -0.00000 0.00002 0.00002 1.89243 D1 2.98926 0.00000 -0.00876 -0.00106 -0.00982 2.97943 D2 -0.14908 0.00001 -0.01008 0.00002 -0.01006 -0.15914 D3 -1.19743 -0.00006 -0.01028 -0.00140 -0.01168 -1.20911 D4 1.94742 -0.00005 -0.01160 -0.00032 -0.01192 1.93550 D5 0.85776 0.00000 -0.01008 -0.00083 -0.01091 0.84685 D6 -2.28057 0.00001 -0.01140 0.00025 -0.01115 -2.29172 D7 3.01019 0.00000 -0.00257 -0.00007 -0.00264 3.00755 D8 -1.13551 0.00001 -0.00249 -0.00030 -0.00278 -1.13829 D9 0.83576 -0.00001 -0.00270 -0.00030 -0.00300 0.83276 D10 -0.13468 -0.00001 -0.00124 -0.00116 -0.00240 -0.13708 D11 2.00281 -0.00000 -0.00116 -0.00138 -0.00254 2.00027 D12 -2.30910 -0.00002 -0.00137 -0.00139 -0.00276 -2.31186 D13 2.97189 -0.00001 -0.00193 -0.00002 -0.00195 2.96994 D14 -1.16453 -0.00000 -0.00168 0.00002 -0.00166 -1.16619 D15 0.86822 -0.00001 -0.00178 0.00005 -0.00173 0.86649 D16 0.85743 0.00000 -0.00205 0.00035 -0.00171 0.85573 D17 3.00419 0.00001 -0.00180 0.00039 -0.00141 3.00278 D18 -1.24624 0.00000 -0.00191 0.00042 -0.00149 -1.24773 D19 -1.16035 0.00000 -0.00177 0.00017 -0.00160 -1.16195 D20 0.98641 0.00001 -0.00151 0.00021 -0.00130 0.98510 D21 3.01916 0.00000 -0.00162 0.00024 -0.00138 3.01778 D22 2.93852 -0.00000 -0.00326 0.00025 -0.00301 2.93551 D23 -0.21935 0.00000 -0.00330 0.00002 -0.00327 -0.22263 D24 0.76542 -0.00001 -0.00344 0.00018 -0.00326 0.76216 D25 -2.39245 -0.00000 -0.00348 -0.00005 -0.00353 -2.39598 D26 -1.21743 0.00000 -0.00348 0.00022 -0.00327 -1.22070 D27 1.90788 0.00001 -0.00352 -0.00001 -0.00353 1.90435 D28 3.10743 0.00000 -0.00102 0.00004 -0.00098 3.10644 D29 -0.01825 -0.00001 -0.00098 0.00026 -0.00072 -0.01897 D30 -3.13660 0.00000 0.00615 -0.00136 0.00479 -3.13181 D31 -1.01515 -0.00000 0.00650 -0.00146 0.00504 -1.01011 D32 1.02485 0.00000 0.00647 -0.00143 0.00504 1.02990 D33 3.14053 0.00000 0.00019 0.00019 0.00039 3.14091 D34 -1.05482 -0.00000 0.00017 0.00016 0.00033 -1.05450 D35 1.05277 -0.00000 0.00018 0.00019 0.00037 1.05314 D36 1.05857 0.00000 -0.00009 0.00026 0.00018 1.05875 D37 -3.13678 -0.00000 -0.00011 0.00023 0.00012 -3.13666 D38 -1.02918 -0.00000 -0.00010 0.00026 0.00016 -1.02902 D39 -1.06070 0.00001 -0.00016 0.00031 0.00016 -1.06054 D40 1.02714 0.00000 -0.00018 0.00028 0.00010 1.02723 D41 3.13473 0.00000 -0.00016 0.00030 0.00014 3.13487 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.022564 0.001800 NO RMS Displacement 0.004586 0.001200 NO Predicted change in Energy=-5.071821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005424 0.078986 0.002781 2 6 0 0.014239 -0.080136 1.508416 3 6 0 1.366241 0.041309 2.188986 4 6 0 1.285296 0.057083 3.708087 5 6 0 2.640996 -0.060492 4.365993 6 8 0 2.563751 0.212117 5.682580 7 6 0 3.794612 0.089040 6.437383 8 6 0 3.483453 0.422617 7.879701 9 1 0 4.392367 0.338904 8.479726 10 1 0 3.103704 1.441490 7.973815 11 1 0 2.738674 -0.262321 8.288727 12 1 0 4.171283 -0.928671 6.323023 13 1 0 4.533300 0.768209 6.008682 14 8 0 3.665564 -0.373389 3.808166 15 1 0 0.789831 0.957562 4.075924 16 1 0 0.668032 -0.773421 4.062051 17 1 0 1.987626 -0.795494 1.851881 18 1 0 1.874196 0.933604 1.808560 19 8 0 -1.002903 -0.295484 2.130603 20 1 0 -0.972466 -0.186773 -0.393637 21 1 0 0.228413 1.118647 -0.255920 22 1 0 0.780060 -0.536987 -0.460850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514046 0.000000 3 C 2.575410 1.518498 0.000000 4 C 3.920184 2.544203 1.521338 0.000000 5 C 5.099345 3.881493 2.524821 1.511485 0.000000 6 O 6.230801 4.899905 3.697080 2.357351 1.346731 7 C 7.467406 6.214062 4.893683 3.707660 2.375678 8 C 8.617461 7.271966 6.083766 4.729468 3.645445 9 H 9.548373 8.242741 6.987089 5.701040 4.488833 10 H 8.659858 7.325403 6.200284 4.839383 3.935280 11 H 8.731784 7.309470 6.259600 4.816284 3.929137 12 H 7.636439 6.417279 5.089143 4.017278 2.631630 13 H 7.552982 6.433817 5.014850 4.043262 2.639315 14 O 5.299266 4.325162 2.842640 2.420950 1.207814 15 H 4.240010 2.875841 2.175385 1.091628 2.132460 16 H 4.200395 2.725645 2.158623 1.093637 2.119726 17 H 2.848334 2.126961 1.095445 2.160013 2.699607 18 H 2.735602 2.139438 1.094957 2.173314 2.848978 19 O 2.384235 1.211639 2.393675 2.801537 4.281377 20 H 1.088138 2.145405 3.491635 4.688400 5.977218 21 H 1.094324 2.143789 2.903942 4.237602 5.345373 22 H 1.092902 2.161759 2.774828 4.241252 5.195050 6 7 8 9 10 6 O 0.000000 7 C 1.449101 0.000000 8 C 2.391130 1.512737 0.000000 9 H 3.344240 2.142641 1.092321 0.000000 10 H 2.655686 2.160347 1.091407 1.769829 0.000000 11 H 2.654749 2.160077 1.091392 1.769931 1.770703 12 H 2.072613 1.091190 2.173094 2.511374 3.079368 13 H 2.072367 1.091199 2.173091 2.512016 2.521666 14 O 2.251719 2.672691 4.152612 4.781117 4.578439 15 H 2.506755 3.919123 4.691533 5.723153 4.558701 16 H 2.681632 4.020142 4.891989 5.884199 5.112752 17 H 4.002681 5.007437 6.328974 7.141287 6.612701 18 H 4.000507 5.082055 6.301553 7.155370 6.307140 19 O 5.059172 6.458511 7.327700 8.356001 7.350131 20 H 7.041616 8.334503 9.416724 10.382406 9.448845 21 H 6.445260 7.653638 8.790226 9.708658 8.723535 22 H 6.440842 7.554142 8.820089 9.682451 8.969798 11 12 13 14 15 11 H 0.000000 12 H 2.521980 0.000000 13 H 3.079168 1.763312 0.000000 14 O 4.576777 2.624613 2.626496 0.000000 15 H 4.799355 4.476778 4.217223 3.180089 0.000000 16 H 4.734297 4.172393 4.594159 3.034746 1.735318 17 H 6.502410 4.977670 5.119045 2.611647 3.074782 18 H 6.646060 5.396763 4.973853 2.985910 2.513436 19 O 7.205761 6.689507 6.842549 4.961337 2.927165 20 H 9.442548 8.492472 8.497949 6.261094 4.938843 21 H 9.012185 7.938527 7.609211 5.527837 4.371043 22 H 8.970324 7.594389 7.592443 5.155327 4.776620 16 17 18 19 20 16 H 0.000000 17 H 2.574231 0.000000 18 H 3.073595 1.733356 0.000000 19 O 2.598257 3.044824 3.145165 0.000000 20 H 4.784197 3.764975 3.769403 2.526763 0.000000 21 H 4.734771 3.346878 2.646681 3.035028 1.779100 22 H 4.530462 2.621787 2.917190 3.154823 1.788439 21 22 21 H 0.000000 22 H 1.757109 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.183272 0.470555 0.254980 2 6 0 -2.910044 -0.302245 -0.017061 3 6 0 -1.611416 0.472798 0.119726 4 6 0 -0.367843 -0.397437 0.016368 5 6 0 0.904529 0.412371 -0.082981 6 8 0 1.988341 -0.369185 0.084959 7 6 0 3.276241 0.284417 -0.033428 8 6 0 4.344584 -0.766283 0.174050 9 1 0 5.331993 -0.306704 0.090542 10 1 0 4.261116 -1.221058 1.162677 11 1 0 4.269468 -1.555387 -0.576157 12 1 0 3.340979 0.747160 -1.019518 13 1 0 3.331248 1.079211 0.712220 14 8 0 0.964534 1.598776 -0.301289 15 1 0 -0.285517 -1.084574 0.860593 16 1 0 -0.427360 -1.037667 -0.868282 17 1 0 -1.598457 1.245011 -0.657138 18 1 0 -1.630008 1.029416 1.062469 19 8 0 -2.931589 -1.472755 -0.329326 20 1 0 -5.048156 -0.125863 -0.028400 21 1 0 -4.244567 0.709835 1.321063 22 1 0 -4.187696 1.420879 -0.284744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1459128 0.4623500 0.4249691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1297851578 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.75D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 -0.000000 0.000013 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827100755 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129174 -0.000007742 -0.000034081 2 6 -0.000245689 -0.000034298 0.000114400 3 6 0.000096925 0.000025098 0.000028824 4 6 -0.000001012 0.000013978 -0.000031726 5 6 0.000040924 -0.000041007 -0.000038266 6 8 -0.000008578 -0.000008771 0.000031240 7 6 -0.000013397 0.000042700 -0.000022581 8 6 0.000001845 -0.000020094 0.000005096 9 1 0.000004976 0.000001725 0.000005400 10 1 -0.000005110 0.000014302 -0.000002939 11 1 0.000003323 -0.000000404 0.000001511 12 1 0.000001125 -0.000021539 0.000008456 13 1 0.000007695 -0.000006341 0.000000601 14 8 -0.000023953 0.000022297 0.000020078 15 1 -0.000006762 0.000008693 0.000006757 16 1 0.000005562 -0.000003203 0.000005044 17 1 -0.000019810 -0.000012177 -0.000005680 18 1 0.000001329 -0.000005284 -0.000008179 19 8 0.000123789 0.000025591 -0.000070399 20 1 -0.000082681 -0.000018427 -0.000040264 21 1 -0.000036596 0.000078392 0.000024820 22 1 0.000026922 -0.000053489 0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245689 RMS 0.000048963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144633 RMS 0.000026550 Search for a local minimum. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -1.02D-06 DEPred=-5.07D-07 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.1867D-01 9.1589D-02 Trust test= 2.00D+00 RLast= 3.05D-02 DXMaxT set to 4.87D-01 ITU= 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00063 0.00511 0.00543 0.00583 Eigenvalues --- 0.01053 0.02371 0.03002 0.03855 0.04058 Eigenvalues --- 0.05188 0.05305 0.05381 0.05494 0.05656 Eigenvalues --- 0.05683 0.05822 0.06815 0.06936 0.09595 Eigenvalues --- 0.09683 0.11295 0.13082 0.13300 0.13632 Eigenvalues --- 0.15223 0.16000 0.16015 0.16080 0.16179 Eigenvalues --- 0.16267 0.21869 0.21933 0.22503 0.23042 Eigenvalues --- 0.25007 0.25026 0.25405 0.26427 0.30156 Eigenvalues --- 0.30468 0.30932 0.30998 0.31514 0.31705 Eigenvalues --- 0.33625 0.33955 0.34311 0.34352 0.34362 Eigenvalues --- 0.34505 0.34584 0.34607 0.34647 0.34808 Eigenvalues --- 0.38634 0.41616 0.56007 0.94416 1.00247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.06636581D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61186 -1.96113 0.17317 0.17610 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00618516 RMS(Int)= 0.00004138 Iteration 2 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86113 0.00005 0.00025 -0.00001 0.00024 2.86137 R2 2.05628 0.00009 0.00041 -0.00009 0.00032 2.05660 R3 2.06797 0.00006 0.00019 0.00003 0.00023 2.06820 R4 2.06529 0.00005 -0.00016 0.00007 -0.00009 2.06520 R5 2.86955 0.00008 0.00029 -0.00002 0.00028 2.86982 R6 2.28967 -0.00014 -0.00030 0.00005 -0.00025 2.28942 R7 2.87491 -0.00001 -0.00007 -0.00001 -0.00008 2.87484 R8 2.07009 -0.00000 0.00010 -0.00005 0.00006 2.07015 R9 2.06917 -0.00000 0.00001 0.00000 0.00001 2.06918 R10 2.85629 0.00001 0.00014 -0.00007 0.00007 2.85637 R11 2.06288 0.00001 0.00002 -0.00000 0.00002 2.06290 R12 2.06667 0.00000 0.00002 0.00002 0.00004 2.06672 R13 2.54495 0.00003 -0.00005 0.00008 0.00003 2.54498 R14 2.28244 -0.00004 -0.00014 0.00007 -0.00007 2.28237 R15 2.73840 -0.00000 0.00003 -0.00002 0.00001 2.73841 R16 2.85866 0.00001 -0.00001 0.00002 0.00001 2.85867 R17 2.06205 0.00002 -0.00006 0.00005 -0.00001 2.06204 R18 2.06207 0.00000 0.00009 -0.00004 0.00005 2.06212 R19 2.06419 0.00001 0.00003 -0.00001 0.00002 2.06421 R20 2.06246 0.00001 0.00002 0.00002 0.00004 2.06250 R21 2.06243 -0.00000 -0.00001 0.00000 -0.00001 2.06243 A1 1.91968 0.00002 0.00013 0.00000 0.00013 1.91981 A2 1.91108 -0.00005 -0.00155 0.00006 -0.00149 1.90958 A3 1.93746 -0.00002 0.00094 -0.00004 0.00090 1.93836 A4 1.90608 -0.00000 -0.00142 0.00033 -0.00109 1.90499 A5 1.92280 0.00000 0.00033 0.00016 0.00049 1.92329 A6 1.86580 0.00006 0.00154 -0.00052 0.00102 1.86682 A7 2.02915 -0.00009 -0.00076 0.00020 -0.00056 2.02860 A8 2.12286 0.00005 0.00053 -0.00022 0.00031 2.12318 A9 2.13116 0.00004 0.00023 0.00002 0.00024 2.13141 A10 1.98339 0.00001 0.00019 -0.00005 0.00014 1.98352 A11 1.88182 -0.00002 -0.00047 -0.00012 -0.00059 1.88123 A12 1.89916 -0.00000 0.00019 -0.00004 0.00015 1.89931 A13 1.92344 0.00001 0.00001 -0.00011 -0.00010 1.92334 A14 1.94245 0.00000 0.00023 0.00006 0.00029 1.94274 A15 1.82600 0.00000 -0.00021 0.00029 0.00008 1.82608 A16 1.96720 0.00001 0.00012 -0.00002 0.00010 1.96730 A17 1.94891 -0.00000 0.00010 0.00005 0.00016 1.94907 A18 1.92340 -0.00000 -0.00015 -0.00011 -0.00025 1.92314 A19 1.90138 -0.00000 0.00015 -0.00005 0.00011 1.90149 A20 1.88209 -0.00001 -0.00014 -0.00008 -0.00022 1.88187 A21 1.83505 0.00000 -0.00010 0.00020 0.00010 1.83515 A22 1.93728 -0.00001 -0.00008 0.00007 -0.00001 1.93727 A23 2.18949 0.00001 0.00000 -0.00002 -0.00001 2.18948 A24 2.15628 -0.00000 0.00007 -0.00005 0.00002 2.15630 A25 2.03008 -0.00001 0.00003 -0.00006 -0.00003 2.03005 A26 1.87883 0.00001 0.00005 -0.00001 0.00003 1.87886 A27 1.89424 -0.00000 0.00009 -0.00002 0.00007 1.89431 A28 1.89389 0.00000 -0.00010 0.00006 -0.00004 1.89385 A29 1.95691 -0.00001 0.00014 -0.00008 0.00006 1.95697 A30 1.95690 -0.00000 -0.00021 0.00008 -0.00013 1.95677 A31 1.88141 0.00000 0.00003 -0.00002 0.00001 1.88142 A32 1.91313 0.00000 0.00002 -0.00000 0.00001 1.91314 A33 1.93868 -0.00001 0.00003 -0.00004 -0.00001 1.93867 A34 1.93832 0.00000 0.00002 -0.00001 0.00002 1.93834 A35 1.88988 0.00000 -0.00012 0.00007 -0.00005 1.88983 A36 1.89006 -0.00000 0.00001 -0.00001 0.00000 1.89006 A37 1.89243 0.00000 0.00004 -0.00001 0.00002 1.89245 D1 2.97943 -0.00000 -0.01255 -0.00018 -0.01273 2.96670 D2 -0.15914 0.00000 -0.01245 -0.00065 -0.01310 -0.17224 D3 -1.20911 -0.00003 -0.01519 0.00027 -0.01492 -1.22403 D4 1.93550 -0.00002 -0.01509 -0.00020 -0.01529 1.92021 D5 0.84685 -0.00000 -0.01369 -0.00036 -0.01405 0.83280 D6 -2.29172 0.00000 -0.01359 -0.00083 -0.01442 -2.30614 D7 3.00755 -0.00000 -0.00332 -0.00102 -0.00434 3.00321 D8 -1.13829 -0.00000 -0.00351 -0.00129 -0.00481 -1.14309 D9 0.83276 -0.00001 -0.00390 -0.00104 -0.00494 0.82783 D10 -0.13708 -0.00000 -0.00342 -0.00055 -0.00397 -0.14105 D11 2.00027 -0.00000 -0.00362 -0.00082 -0.00444 1.99583 D12 -2.31186 -0.00001 -0.00400 -0.00056 -0.00457 -2.31643 D13 2.96994 -0.00001 -0.00207 -0.00017 -0.00225 2.96769 D14 -1.16619 -0.00000 -0.00171 -0.00021 -0.00191 -1.16811 D15 0.86649 -0.00000 -0.00187 0.00001 -0.00186 0.86463 D16 0.85573 0.00001 -0.00161 0.00011 -0.00151 0.85422 D17 3.00278 0.00001 -0.00124 0.00007 -0.00117 3.00161 D18 -1.24773 0.00001 -0.00140 0.00029 -0.00112 -1.24884 D19 -1.16195 -0.00000 -0.00150 -0.00022 -0.00172 -1.16366 D20 0.98510 0.00000 -0.00113 -0.00025 -0.00138 0.98372 D21 3.01778 0.00000 -0.00129 -0.00003 -0.00133 3.01646 D22 2.93551 -0.00000 -0.00324 0.00022 -0.00302 2.93250 D23 -0.22263 0.00001 -0.00356 0.00057 -0.00299 -0.22561 D24 0.76216 -0.00001 -0.00357 0.00020 -0.00337 0.75879 D25 -2.39598 0.00000 -0.00389 0.00055 -0.00334 -2.39932 D26 -1.22070 -0.00000 -0.00345 0.00003 -0.00342 -1.22412 D27 1.90435 0.00001 -0.00377 0.00037 -0.00340 1.90095 D28 3.10644 0.00001 -0.00114 0.00048 -0.00066 3.10579 D29 -0.01897 -0.00000 -0.00082 0.00014 -0.00068 -0.01966 D30 -3.13181 -0.00001 0.00518 -0.00178 0.00340 -3.12841 D31 -1.01011 -0.00001 0.00543 -0.00190 0.00353 -1.00658 D32 1.02990 -0.00001 0.00546 -0.00190 0.00356 1.03345 D33 3.14091 -0.00000 0.00062 -0.00004 0.00058 3.14149 D34 -1.05450 -0.00000 0.00050 0.00002 0.00052 -1.05397 D35 1.05314 -0.00000 0.00058 -0.00003 0.00055 1.05370 D36 1.05875 0.00000 0.00040 0.00004 0.00044 1.05918 D37 -3.13666 -0.00000 0.00028 0.00010 0.00038 -3.13628 D38 -1.02902 -0.00000 0.00035 0.00006 0.00041 -1.02861 D39 -1.06054 0.00001 0.00041 0.00006 0.00047 -1.06007 D40 1.02723 0.00000 0.00029 0.00013 0.00042 1.02765 D41 3.13487 0.00000 0.00037 0.00008 0.00045 3.13532 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.029836 0.001800 NO RMS Displacement 0.006185 0.001200 NO Predicted change in Energy=-5.096950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005868 0.081206 0.002901 2 6 0 0.014254 -0.081972 1.508232 3 6 0 1.366299 0.039586 2.189024 4 6 0 1.285225 0.057324 3.708056 5 6 0 2.640484 -0.063291 4.366410 6 8 0 2.564387 0.214714 5.681950 7 6 0 3.794592 0.088663 6.437342 8 6 0 3.483928 0.424499 7.879248 9 1 0 4.392505 0.339198 8.479582 10 1 0 3.106696 1.444435 7.972212 11 1 0 2.737374 -0.258166 8.288827 12 1 0 4.168394 -0.930217 6.324010 13 1 0 4.535408 0.765373 6.008354 14 8 0 3.663706 -0.382514 3.809781 15 1 0 0.791959 0.959403 4.074953 16 1 0 0.665866 -0.771375 4.062660 17 1 0 1.986665 -0.798486 1.853100 18 1 0 1.875225 0.930758 1.807244 19 8 0 -1.002611 -0.299959 2.129696 20 1 0 -0.967613 -0.197116 -0.396202 21 1 0 0.212671 1.125534 -0.250911 22 1 0 0.790409 -0.521198 -0.461791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514172 0.000000 3 C 2.575197 1.518644 0.000000 4 C 3.919885 2.544404 1.521297 0.000000 5 C 5.099244 3.881573 2.524903 1.511524 0.000000 6 O 6.230203 4.900114 3.696838 2.357389 1.346745 7 C 7.467029 6.214193 4.893590 3.707682 2.375672 8 C 8.616936 7.272207 6.083679 4.729477 3.645459 9 H 9.547946 8.242948 6.987046 5.701062 4.488849 10 H 8.659298 7.326401 6.200632 4.839924 3.936039 11 H 8.731143 7.309096 6.259081 4.815779 3.928450 12 H 7.635838 6.416238 5.088257 4.016356 2.630260 13 H 7.553164 6.435054 5.015705 4.044304 2.640721 14 O 5.299731 4.325038 2.843079 2.420946 1.207776 15 H 4.239195 2.877037 2.175467 1.091637 2.132579 16 H 4.200492 2.724881 2.158420 1.093660 2.119614 17 H 2.849676 2.126671 1.095475 2.159929 2.699022 18 H 2.733475 2.139682 1.094964 2.173493 2.850102 19 O 2.384444 1.211508 2.393856 2.802331 4.281476 20 H 1.088306 2.145738 3.490926 4.688811 5.976515 21 H 1.094445 2.142902 2.909197 4.238498 5.350442 22 H 1.092857 2.162482 2.770009 4.238768 5.190759 6 7 8 9 10 6 O 0.000000 7 C 1.449107 0.000000 8 C 2.391168 1.512742 0.000000 9 H 3.344288 2.142665 1.092332 0.000000 10 H 2.655487 2.160357 1.091428 1.769825 0.000000 11 H 2.655061 2.160091 1.091389 1.769941 1.770732 12 H 2.072666 1.091186 2.173135 2.511599 3.079406 13 H 2.072363 1.091227 2.173027 2.511775 2.521722 14 O 2.251710 2.672680 4.152608 4.781115 4.579720 15 H 2.505694 3.918530 4.691000 5.722705 4.558716 16 H 2.683068 4.020909 4.892641 5.884761 5.113909 17 H 4.002553 5.007086 6.328661 7.140914 6.612768 18 H 4.000126 5.082411 6.301861 7.155888 6.307710 19 O 5.060323 6.459102 7.328794 8.356844 7.352843 20 H 7.041914 8.334122 9.417308 10.382583 9.451192 21 H 6.446627 7.657545 8.791590 9.711378 8.723350 22 H 6.436934 7.549509 8.816026 9.677992 8.964447 11 12 13 14 15 11 H 0.000000 12 H 2.521899 0.000000 13 H 3.079142 1.763339 0.000000 14 O 4.575522 2.622220 2.628923 0.000000 15 H 4.798317 4.475403 4.217713 3.180879 0.000000 16 H 4.734450 4.172126 4.595724 3.033514 1.735409 17 H 6.501853 4.976578 5.119364 2.610383 3.074757 18 H 6.645882 5.396575 4.975264 2.988897 2.513322 19 O 7.205839 6.687958 6.844602 4.960243 2.930955 20 H 9.442477 8.489832 8.498703 6.258896 4.942151 21 H 9.011985 7.943768 7.615391 5.538328 4.367639 22 H 8.968454 7.591125 7.585715 5.149893 4.772235 16 17 18 19 20 16 H 0.000000 17 H 2.574374 0.000000 18 H 3.073549 1.733438 0.000000 19 O 2.596612 3.043157 3.146518 0.000000 20 H 4.783249 3.761484 3.769483 2.528233 0.000000 21 H 4.733978 3.357942 2.652928 3.029230 1.778647 22 H 4.533074 2.620427 2.904053 3.159062 1.788846 21 22 21 H 0.000000 22 H 1.757834 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182743 0.470180 0.259695 2 6 0 -2.910188 -0.301993 -0.017924 3 6 0 -1.611328 0.472712 0.120193 4 6 0 -0.367820 -0.397576 0.017077 5 6 0 0.904569 0.412054 -0.084058 6 8 0 1.988329 -0.368735 0.087861 7 6 0 3.276253 0.284460 -0.032551 8 6 0 4.344619 -0.766165 0.175220 9 1 0 5.332041 -0.306753 0.090792 10 1 0 4.261674 -1.220067 1.164314 11 1 0 4.269023 -1.555906 -0.574262 12 1 0 3.340175 0.746102 -1.019207 13 1 0 3.332146 1.080074 0.712198 14 8 0 0.964610 1.597611 -0.306705 15 1 0 -0.284961 -1.084006 0.861838 16 1 0 -0.427949 -1.038480 -0.867071 17 1 0 -1.598051 1.244940 -0.656693 18 1 0 -1.630477 1.029266 1.062970 19 8 0 -2.932338 -1.471104 -0.334843 20 1 0 -5.048070 -0.119526 -0.036726 21 1 0 -4.248188 0.690890 1.329655 22 1 0 -4.182355 1.429265 -0.264224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1454968 0.4622708 0.4250189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1218709221 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.77D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000349 0.000002 0.000025 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -499.827101448 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031450 -0.000003543 -0.000005882 2 6 -0.000019100 -0.000013673 0.000017783 3 6 0.000039516 0.000020893 0.000003922 4 6 -0.000002969 0.000001183 -0.000001412 5 6 -0.000007328 0.000019067 -0.000029766 6 8 -0.000006242 -0.000038782 0.000037250 7 6 0.000000537 0.000048397 -0.000019707 8 6 0.000002815 -0.000001900 0.000006835 9 1 -0.000000330 -0.000001322 -0.000000692 10 1 -0.000002867 0.000002431 -0.000002696 11 1 0.000000485 0.000000414 0.000000908 12 1 -0.000003317 -0.000014603 0.000010189 13 1 0.000001109 -0.000015796 -0.000003438 14 8 0.000011495 -0.000000977 -0.000001291 15 1 0.000002723 0.000003691 0.000000982 16 1 0.000000859 -0.000000879 -0.000000225 17 1 -0.000016751 -0.000008279 0.000004625 18 1 -0.000003282 -0.000006107 -0.000001649 19 8 0.000007462 0.000001464 -0.000011530 20 1 -0.000003259 -0.000005693 0.000002103 21 1 0.000009081 0.000014067 -0.000000253 22 1 0.000020813 -0.000000051 -0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048397 RMS 0.000014108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024106 RMS 0.000006620 Search for a local minimum. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -6.93D-07 DEPred=-5.10D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.81D-02 DXMaxT set to 4.87D-01 ITU= 0 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00054 0.00504 0.00541 0.00582 Eigenvalues --- 0.01018 0.02376 0.02985 0.03856 0.04033 Eigenvalues --- 0.05189 0.05298 0.05422 0.05474 0.05656 Eigenvalues --- 0.05680 0.05828 0.06863 0.07243 0.09597 Eigenvalues --- 0.09649 0.11290 0.13085 0.13300 0.13640 Eigenvalues --- 0.15073 0.16000 0.16023 0.16069 0.16145 Eigenvalues --- 0.16190 0.21822 0.21953 0.22246 0.23014 Eigenvalues --- 0.25004 0.25022 0.25414 0.26481 0.30035 Eigenvalues --- 0.30448 0.30923 0.30994 0.31507 0.31690 Eigenvalues --- 0.33796 0.33958 0.34311 0.34357 0.34379 Eigenvalues --- 0.34507 0.34582 0.34597 0.34647 0.34947 Eigenvalues --- 0.38676 0.39002 0.55982 0.93127 1.00432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.93380362D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83521 -2.00000 1.16479 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00300914 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 0.00001 0.00013 -0.00002 0.00010 2.86148 R2 2.05660 0.00000 0.00010 -0.00005 0.00005 2.05665 R3 2.06820 0.00002 0.00011 -0.00003 0.00008 2.06828 R4 2.06520 0.00002 0.00015 -0.00014 0.00002 2.06522 R5 2.86982 0.00002 0.00019 -0.00004 0.00016 2.86998 R6 2.28942 -0.00001 -0.00008 0.00000 -0.00008 2.28934 R7 2.87484 -0.00000 -0.00005 0.00002 -0.00003 2.87481 R8 2.07015 -0.00000 -0.00003 0.00003 0.00000 2.07015 R9 2.06918 -0.00001 -0.00001 -0.00003 -0.00004 2.06914 R10 2.85637 -0.00000 -0.00002 0.00002 -0.00000 2.85636 R11 2.06290 0.00000 0.00003 -0.00001 0.00001 2.06291 R12 2.06672 0.00000 0.00001 -0.00001 0.00001 2.06672 R13 2.54498 0.00002 0.00010 -0.00002 0.00008 2.54506 R14 2.28237 0.00001 0.00001 -0.00002 -0.00001 2.28236 R15 2.73841 -0.00001 -0.00003 0.00000 -0.00003 2.73838 R16 2.85867 0.00000 0.00003 -0.00000 0.00002 2.85869 R17 2.06204 0.00001 0.00008 -0.00003 0.00005 2.06209 R18 2.06212 -0.00001 -0.00003 0.00000 -0.00003 2.06209 R19 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R20 2.06250 0.00000 0.00004 -0.00002 0.00001 2.06251 R21 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06242 A1 1.91981 -0.00000 0.00002 0.00003 0.00005 1.91986 A2 1.90958 -0.00001 0.00003 -0.00048 -0.00045 1.90913 A3 1.93836 -0.00000 -0.00028 0.00051 0.00023 1.93860 A4 1.90499 0.00001 0.00024 -0.00041 -0.00017 1.90482 A5 1.92329 0.00001 0.00000 0.00021 0.00021 1.92350 A6 1.86682 -0.00000 -0.00002 0.00013 0.00011 1.86693 A7 2.02860 -0.00000 -0.00013 -0.00000 -0.00013 2.02846 A8 2.12318 -0.00001 0.00004 -0.00001 0.00004 2.12321 A9 2.13141 0.00001 0.00009 0.00001 0.00010 2.13151 A10 1.98352 -0.00000 -0.00003 -0.00001 -0.00004 1.98348 A11 1.88123 -0.00001 -0.00022 -0.00017 -0.00039 1.88084 A12 1.89931 0.00000 -0.00001 0.00015 0.00014 1.89946 A13 1.92334 0.00000 -0.00003 -0.00005 -0.00008 1.92327 A14 1.94274 0.00000 0.00008 0.00011 0.00019 1.94294 A15 1.82608 0.00000 0.00022 -0.00005 0.00017 1.82625 A16 1.96730 0.00000 0.00004 0.00000 0.00004 1.96734 A17 1.94907 0.00000 0.00003 0.00001 0.00004 1.94910 A18 1.92314 -0.00000 -0.00001 -0.00006 -0.00008 1.92307 A19 1.90149 -0.00000 -0.00009 0.00005 -0.00004 1.90145 A20 1.88187 -0.00000 -0.00007 0.00004 -0.00003 1.88184 A21 1.83515 0.00000 0.00010 -0.00004 0.00007 1.83521 A22 1.93727 -0.00000 0.00001 -0.00003 -0.00002 1.93725 A23 2.18948 0.00001 0.00003 0.00002 0.00004 2.18953 A24 2.15630 -0.00000 -0.00003 0.00001 -0.00002 2.15628 A25 2.03005 -0.00000 -0.00005 0.00003 -0.00002 2.03003 A26 1.87886 -0.00000 0.00001 0.00000 0.00001 1.87887 A27 1.89431 0.00000 -0.00004 0.00000 -0.00004 1.89427 A28 1.89385 0.00000 0.00010 -0.00002 0.00009 1.89393 A29 1.95697 -0.00001 -0.00014 0.00003 -0.00011 1.95686 A30 1.95677 0.00000 0.00008 -0.00002 0.00007 1.95683 A31 1.88142 -0.00000 -0.00001 0.00000 -0.00001 1.88141 A32 1.91314 -0.00000 0.00000 -0.00000 0.00000 1.91315 A33 1.93867 -0.00000 -0.00006 0.00001 -0.00005 1.93862 A34 1.93834 0.00000 0.00002 0.00000 0.00002 1.93836 A35 1.88983 0.00000 0.00004 -0.00002 0.00002 1.88986 A36 1.89006 -0.00000 -0.00001 0.00001 -0.00000 1.89006 A37 1.89245 0.00000 0.00000 -0.00000 -0.00000 1.89245 D1 2.96670 -0.00000 0.00081 -0.00511 -0.00430 2.96240 D2 -0.17224 -0.00000 0.00078 -0.00516 -0.00438 -0.17662 D3 -1.22403 0.00000 0.00114 -0.00590 -0.00476 -1.22879 D4 1.92021 0.00000 0.00112 -0.00595 -0.00484 1.91537 D5 0.83280 -0.00001 0.00097 -0.00573 -0.00476 0.82804 D6 -2.30614 -0.00001 0.00094 -0.00579 -0.00484 -2.31098 D7 3.00321 -0.00000 -0.00055 -0.00195 -0.00250 3.00070 D8 -1.14309 -0.00001 -0.00077 -0.00214 -0.00291 -1.14601 D9 0.82783 -0.00001 -0.00063 -0.00221 -0.00284 0.82499 D10 -0.14105 -0.00000 -0.00052 -0.00190 -0.00242 -0.14347 D11 1.99583 -0.00001 -0.00075 -0.00208 -0.00283 1.99300 D12 -2.31643 -0.00000 -0.00060 -0.00215 -0.00275 -2.31919 D13 2.96769 -0.00000 0.00040 -0.00097 -0.00057 2.96713 D14 -1.16811 -0.00001 0.00034 -0.00090 -0.00056 -1.16867 D15 0.86463 -0.00000 0.00047 -0.00098 -0.00051 0.86412 D16 0.85422 0.00001 0.00073 -0.00070 0.00002 0.85425 D17 3.00161 0.00001 0.00067 -0.00063 0.00003 3.00164 D18 -1.24884 0.00001 0.00080 -0.00071 0.00009 -1.24875 D19 -1.16366 -0.00000 0.00043 -0.00068 -0.00026 -1.16392 D20 0.98372 -0.00000 0.00036 -0.00061 -0.00025 0.98347 D21 3.01646 -0.00000 0.00050 -0.00069 -0.00019 3.01626 D22 2.93250 0.00000 0.00098 -0.00088 0.00011 2.93261 D23 -0.22561 0.00000 0.00132 -0.00116 0.00016 -0.22545 D24 0.75879 0.00000 0.00099 -0.00092 0.00006 0.75886 D25 -2.39932 0.00000 0.00132 -0.00121 0.00011 -2.39921 D26 -1.22412 0.00000 0.00095 -0.00092 0.00002 -1.22410 D27 1.90095 0.00000 0.00128 -0.00121 0.00007 1.90102 D28 3.10579 0.00001 0.00060 -0.00031 0.00028 3.10607 D29 -0.01966 0.00000 0.00027 -0.00004 0.00023 -0.01942 D30 -3.12841 -0.00001 -0.00274 0.00029 -0.00245 -3.13086 D31 -1.00658 -0.00002 -0.00292 0.00033 -0.00260 -1.00918 D32 1.03345 -0.00002 -0.00290 0.00032 -0.00258 1.03087 D33 3.14149 -0.00000 0.00003 0.00008 0.00012 -3.14158 D34 -1.05397 -0.00000 0.00005 0.00007 0.00012 -1.05385 D35 1.05370 -0.00000 0.00003 0.00007 0.00010 1.05380 D36 1.05918 0.00000 0.00016 0.00006 0.00022 1.05941 D37 -3.13628 0.00000 0.00018 0.00005 0.00023 -3.13606 D38 -1.02861 0.00000 0.00016 0.00005 0.00021 -1.02841 D39 -1.06007 0.00000 0.00021 0.00005 0.00027 -1.05980 D40 1.02765 0.00000 0.00023 0.00004 0.00027 1.02792 D41 3.13532 0.00000 0.00021 0.00004 0.00025 3.13558 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014609 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-2.373000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005839 0.083174 0.003036 2 6 0 0.014435 -0.083194 1.508072 3 6 0 1.366496 0.038618 2.188971 4 6 0 1.285265 0.056533 3.707979 5 6 0 2.640368 -0.064626 4.366549 6 8 0 2.564141 0.213422 5.682116 7 6 0 3.794234 0.087233 6.437632 8 6 0 3.484209 0.426524 7.878880 9 1 0 4.392759 0.341323 8.479269 10 1 0 3.108304 1.447151 7.969690 11 1 0 2.736826 -0.254289 8.290023 12 1 0 4.166495 -0.932480 6.326491 13 1 0 4.536044 0.761868 6.007134 14 8 0 3.663585 -0.384205 3.810119 15 1 0 0.792360 0.958858 4.074777 16 1 0 0.665534 -0.771919 4.062519 17 1 0 1.986516 -0.799805 1.853272 18 1 0 1.875596 0.929562 1.806961 19 8 0 -1.002112 -0.303654 2.129101 20 1 0 -0.965921 -0.199635 -0.397182 21 1 0 0.206592 1.129408 -0.247956 22 1 0 0.794127 -0.513467 -0.462773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514228 0.000000 3 C 2.575206 1.518727 0.000000 4 C 3.919725 2.544430 1.521284 0.000000 5 C 5.099297 3.881593 2.524926 1.511521 0.000000 6 O 6.230074 4.900166 3.696887 2.357404 1.346788 7 C 7.466993 6.214217 4.893607 3.707678 2.375680 8 C 8.616604 7.272300 6.083604 4.729552 3.645513 9 H 9.547682 8.243029 6.986969 5.701125 4.488890 10 H 8.657558 7.325742 6.199562 4.839367 3.935361 11 H 8.731915 7.309963 6.259907 4.816510 3.929240 12 H 7.637323 6.417013 5.089410 4.016993 2.631275 13 H 7.551992 6.434333 5.014728 4.043659 2.639735 14 O 5.300135 4.325081 2.843152 2.420968 1.207774 15 H 4.238456 2.877327 2.175485 1.091644 2.132554 16 H 4.200689 2.724605 2.158356 1.093662 2.119591 17 H 2.850633 2.126452 1.095477 2.159862 2.698994 18 H 2.732492 2.139844 1.094942 2.173601 2.850399 19 O 2.384482 1.211465 2.393959 2.802621 4.281468 20 H 1.088334 2.145844 3.490719 4.688902 5.976343 21 H 1.094489 2.142652 2.910982 4.238398 5.351881 22 H 1.092866 2.162703 2.768420 4.238076 5.189645 6 7 8 9 10 6 O 0.000000 7 C 1.449088 0.000000 8 C 2.391173 1.512755 0.000000 9 H 3.344289 2.142679 1.092332 0.000000 10 H 2.655409 2.160343 1.091435 1.769846 0.000000 11 H 2.655137 2.160117 1.091388 1.769939 1.770737 12 H 2.072643 1.091213 2.173088 2.511617 3.079369 13 H 2.072398 1.091212 2.173073 2.511740 2.521841 14 O 2.251734 2.672667 4.152622 4.781113 4.578672 15 H 2.505678 3.918426 4.690483 5.722218 4.557673 16 H 2.683039 4.020953 4.893445 5.885507 5.114429 17 H 4.002540 5.007098 6.328895 7.141149 6.611943 18 H 4.000472 5.082696 6.301498 7.155545 6.306084 19 O 5.060577 6.459193 7.329406 8.357348 7.353456 20 H 7.042003 8.334029 9.417480 10.382652 9.450701 21 H 6.446923 7.658615 8.791034 9.711309 8.720699 22 H 6.435913 7.548316 8.814947 9.676824 8.961354 11 12 13 14 15 11 H 0.000000 12 H 2.521776 0.000000 13 H 3.079180 1.763341 0.000000 14 O 4.576604 2.624053 2.627079 0.000000 15 H 4.798018 4.475730 4.217580 3.180848 0.000000 16 H 4.736030 4.172298 4.595093 3.033535 1.735460 17 H 6.503254 4.977911 5.117957 2.610466 3.074733 18 H 6.646301 5.398293 4.974692 2.989235 2.513414 19 O 7.206876 6.687900 6.844388 4.959943 2.932528 20 H 9.443561 8.490379 8.497727 6.258415 4.942880 21 H 9.011869 7.947047 7.616127 5.541642 4.365573 22 H 8.969542 7.592269 7.582092 5.148602 4.770440 16 17 18 19 20 16 H 0.000000 17 H 2.574207 0.000000 18 H 3.073570 1.733539 0.000000 19 O 2.595847 3.042062 3.147348 0.000000 20 H 4.783104 3.760536 3.769290 2.528682 0.000000 21 H 4.733483 3.362313 2.654844 3.027380 1.778598 22 H 4.534490 2.620658 2.898897 3.160428 1.789011 21 22 21 H 0.000000 22 H 1.757949 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182540 0.469766 0.262522 2 6 0 -2.910241 -0.301820 -0.018184 3 6 0 -1.611284 0.472878 0.119966 4 6 0 -0.367857 -0.397530 0.017094 5 6 0 0.904585 0.411916 -0.084822 6 8 0 1.988332 -0.368944 0.087197 7 6 0 3.276271 0.284118 -0.033555 8 6 0 4.344591 -0.765848 0.177852 9 1 0 5.332031 -0.306484 0.093381 10 1 0 4.260625 -1.217386 1.167950 11 1 0 4.269924 -1.557400 -0.569810 12 1 0 3.341126 0.743204 -1.021370 13 1 0 3.331359 1.081670 0.709155 14 8 0 0.964734 1.597357 -0.308044 15 1 0 -0.284811 -1.083477 0.862236 16 1 0 -0.428264 -1.038887 -0.866710 17 1 0 -1.598080 1.244592 -0.657435 18 1 0 -1.630501 1.029880 1.062450 19 8 0 -2.932673 -1.470280 -0.337318 20 1 0 -5.048070 -0.117593 -0.038040 21 1 0 -4.248677 0.683893 1.333821 22 1 0 -4.180946 1.432036 -0.255544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1451266 0.4622341 0.4250403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1174263951 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000030 0.000005 0.000012 Ang= -0.00 deg. 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(RB3LYP) = -499.827101713 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026198 -0.000011416 0.000013179 2 6 0.000047869 0.000008540 -0.000024796 3 6 -0.000017431 0.000008149 -0.000003589 4 6 0.000004208 -0.000008527 0.000005701 5 6 -0.000001594 0.000024596 -0.000004423 6 8 -0.000005540 -0.000030779 0.000008009 7 6 0.000005240 0.000025390 -0.000005783 8 6 -0.000000016 0.000002478 -0.000000426 9 1 -0.000000885 -0.000001092 -0.000001014 10 1 0.000000638 -0.000001220 -0.000000449 11 1 -0.000000707 0.000000645 0.000000291 12 1 -0.000003196 -0.000005508 0.000005591 13 1 -0.000000944 -0.000009269 -0.000003359 14 8 0.000002672 -0.000002482 -0.000002040 15 1 0.000001738 0.000002559 -0.000000028 16 1 -0.000002554 0.000003988 -0.000001285 17 1 0.000000158 -0.000004131 0.000001546 18 1 0.000003189 -0.000004610 0.000000445 19 8 -0.000025431 -0.000006957 0.000014399 20 1 0.000010557 0.000002414 0.000005917 21 1 0.000005026 -0.000004187 -0.000003055 22 1 0.000003200 0.000011418 -0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047869 RMS 0.000011285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029973 RMS 0.000005397 Search for a local minimum. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.64D-07 DEPred=-2.37D-09 R= 1.11D+02 Trust test= 1.11D+02 RLast= 1.40D-02 DXMaxT set to 4.87D-01 ITU= 0 0 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00048 0.00273 0.00518 0.00585 Eigenvalues --- 0.00628 0.02355 0.02982 0.03857 0.04005 Eigenvalues --- 0.05187 0.05310 0.05394 0.05451 0.05656 Eigenvalues --- 0.05680 0.05828 0.06850 0.07221 0.09597 Eigenvalues --- 0.09713 0.11294 0.13137 0.13292 0.13613 Eigenvalues --- 0.15599 0.16000 0.16007 0.16105 0.16168 Eigenvalues --- 0.16228 0.21867 0.21951 0.22467 0.23926 Eigenvalues --- 0.25000 0.25024 0.25441 0.26471 0.30205 Eigenvalues --- 0.30542 0.30898 0.30986 0.31517 0.31722 Eigenvalues --- 0.33735 0.33989 0.34316 0.34333 0.34364 Eigenvalues --- 0.34506 0.34571 0.34583 0.34647 0.34925 Eigenvalues --- 0.38184 0.38706 0.55730 0.95238 1.00386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.38717606D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33126 -1.45623 0.12497 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00315777 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00001 0.00011 -0.00012 -0.00001 2.86147 R2 2.05665 -0.00001 0.00003 -0.00005 -0.00002 2.05664 R3 2.06828 -0.00000 0.00008 -0.00003 0.00005 2.06833 R4 2.06522 -0.00000 0.00003 -0.00005 -0.00001 2.06521 R5 2.86998 -0.00001 0.00017 -0.00016 0.00002 2.87000 R6 2.28934 0.00003 -0.00008 0.00008 0.00000 2.28934 R7 2.87481 0.00000 -0.00003 0.00002 -0.00000 2.87480 R8 2.07015 0.00000 -0.00000 0.00003 0.00003 2.07018 R9 2.06914 -0.00000 -0.00006 0.00001 -0.00004 2.06910 R10 2.85636 -0.00001 -0.00002 -0.00002 -0.00003 2.85633 R11 2.06291 0.00000 0.00002 0.00001 0.00002 2.06293 R12 2.06672 -0.00000 0.00000 -0.00002 -0.00002 2.06671 R13 2.54506 -0.00000 0.00011 -0.00006 0.00005 2.54511 R14 2.28236 0.00000 0.00000 -0.00000 -0.00000 2.28236 R15 2.73838 -0.00000 -0.00005 0.00001 -0.00004 2.73834 R16 2.85869 -0.00000 0.00003 -0.00002 0.00001 2.85870 R17 2.06209 0.00000 0.00007 -0.00002 0.00005 2.06214 R18 2.06209 -0.00001 -0.00005 0.00000 -0.00004 2.06205 R19 2.06421 -0.00000 -0.00000 -0.00000 -0.00001 2.06420 R20 2.06251 -0.00000 0.00001 -0.00001 0.00000 2.06252 R21 2.06242 0.00000 -0.00000 0.00000 0.00000 2.06242 A1 1.91986 -0.00000 0.00005 -0.00002 0.00003 1.91989 A2 1.90913 0.00000 -0.00042 0.00002 -0.00039 1.90874 A3 1.93860 0.00001 0.00019 0.00015 0.00034 1.93894 A4 1.90482 0.00000 -0.00009 -0.00008 -0.00016 1.90465 A5 1.92350 0.00000 0.00022 0.00001 0.00023 1.92373 A6 1.86693 -0.00001 0.00002 -0.00009 -0.00007 1.86686 A7 2.02846 0.00002 -0.00011 0.00015 0.00004 2.02850 A8 2.12321 -0.00001 0.00001 -0.00006 -0.00005 2.12316 A9 2.13151 -0.00001 0.00010 -0.00009 0.00001 2.13152 A10 1.98348 -0.00000 -0.00007 0.00003 -0.00004 1.98345 A11 1.88084 -0.00000 -0.00045 0.00011 -0.00034 1.88050 A12 1.89946 0.00000 0.00017 0.00005 0.00023 1.89968 A13 1.92327 0.00000 -0.00009 0.00000 -0.00009 1.92317 A14 1.94294 -0.00000 0.00022 -0.00007 0.00015 1.94308 A15 1.82625 -0.00000 0.00022 -0.00013 0.00009 1.82635 A16 1.96734 -0.00000 0.00005 -0.00002 0.00003 1.96737 A17 1.94910 0.00000 0.00003 -0.00005 -0.00002 1.94908 A18 1.92307 -0.00000 -0.00007 0.00003 -0.00004 1.92303 A19 1.90145 -0.00000 -0.00007 -0.00002 -0.00008 1.90137 A20 1.88184 0.00000 -0.00001 0.00009 0.00007 1.88192 A21 1.83521 -0.00000 0.00007 -0.00004 0.00003 1.83525 A22 1.93725 -0.00000 -0.00003 0.00001 -0.00002 1.93723 A23 2.18953 -0.00000 0.00006 -0.00003 0.00003 2.18955 A24 2.15628 0.00000 -0.00003 0.00002 -0.00001 2.15628 A25 2.03003 -0.00000 -0.00002 -0.00000 -0.00002 2.03001 A26 1.87887 -0.00000 0.00001 -0.00002 -0.00001 1.87887 A27 1.89427 -0.00000 -0.00006 -0.00001 -0.00007 1.89420 A28 1.89393 0.00000 0.00012 -0.00002 0.00010 1.89403 A29 1.95686 -0.00000 -0.00015 0.00003 -0.00012 1.95673 A30 1.95683 0.00000 0.00010 0.00001 0.00011 1.95694 A31 1.88141 -0.00000 -0.00001 0.00001 -0.00001 1.88140 A32 1.91315 -0.00000 0.00000 -0.00001 -0.00000 1.91315 A33 1.93862 -0.00000 -0.00006 0.00002 -0.00004 1.93859 A34 1.93836 0.00000 0.00003 -0.00000 0.00002 1.93838 A35 1.88986 0.00000 0.00004 -0.00001 0.00002 1.88988 A36 1.89006 -0.00000 -0.00000 0.00000 -0.00000 1.89006 A37 1.89245 -0.00000 -0.00000 0.00000 -0.00000 1.89245 D1 2.96240 -0.00000 -0.00413 -0.00007 -0.00420 2.95820 D2 -0.17662 -0.00000 -0.00420 -0.00007 -0.00426 -0.18089 D3 -1.22879 0.00000 -0.00447 -0.00016 -0.00463 -1.23341 D4 1.91537 0.00000 -0.00453 -0.00016 -0.00469 1.91068 D5 0.82804 -0.00001 -0.00458 -0.00016 -0.00474 0.82329 D6 -2.31098 -0.00001 -0.00465 -0.00016 -0.00481 -2.31579 D7 3.00070 -0.00000 -0.00279 0.00014 -0.00265 2.99805 D8 -1.14601 -0.00000 -0.00328 0.00024 -0.00304 -1.14905 D9 0.82499 -0.00000 -0.00316 0.00017 -0.00299 0.82200 D10 -0.14347 -0.00000 -0.00273 0.00014 -0.00259 -0.14606 D11 1.99300 -0.00000 -0.00321 0.00024 -0.00297 1.99003 D12 -2.31919 -0.00000 -0.00310 0.00017 -0.00293 -2.32211 D13 2.96713 -0.00000 -0.00048 0.00008 -0.00040 2.96673 D14 -1.16867 -0.00000 -0.00051 0.00001 -0.00050 -1.16917 D15 0.86412 -0.00000 -0.00044 -0.00005 -0.00049 0.86364 D16 0.85425 0.00000 0.00022 -0.00009 0.00013 0.85438 D17 3.00164 -0.00000 0.00019 -0.00016 0.00003 3.00167 D18 -1.24875 -0.00000 0.00026 -0.00021 0.00004 -1.24871 D19 -1.16392 0.00000 -0.00013 0.00011 -0.00002 -1.16394 D20 0.98347 0.00000 -0.00016 0.00004 -0.00011 0.98336 D21 3.01626 -0.00000 -0.00009 -0.00001 -0.00010 3.01616 D22 2.93261 0.00000 0.00052 0.00036 0.00089 2.93350 D23 -0.22545 0.00000 0.00059 0.00032 0.00091 -0.22454 D24 0.75886 0.00000 0.00050 0.00045 0.00095 0.75981 D25 -2.39921 0.00000 0.00057 0.00041 0.00098 -2.39823 D26 -1.22410 0.00000 0.00046 0.00046 0.00091 -1.22319 D27 1.90102 0.00000 0.00052 0.00042 0.00094 1.90196 D28 3.10607 0.00000 0.00046 -0.00001 0.00045 3.10652 D29 -0.01942 0.00000 0.00040 0.00003 0.00043 -0.01900 D30 -3.13086 -0.00001 -0.00368 0.00003 -0.00366 -3.13452 D31 -1.00918 -0.00001 -0.00390 0.00005 -0.00385 -1.01303 D32 1.03087 -0.00001 -0.00388 0.00004 -0.00384 1.02703 D33 -3.14158 -0.00000 0.00008 -0.00020 -0.00012 3.14149 D34 -1.05385 -0.00000 0.00009 -0.00021 -0.00011 -1.05397 D35 1.05380 -0.00000 0.00007 -0.00020 -0.00013 1.05367 D36 1.05941 0.00000 0.00024 -0.00019 0.00005 1.05945 D37 -3.13606 0.00000 0.00025 -0.00020 0.00005 -3.13601 D38 -1.02841 0.00000 0.00023 -0.00019 0.00004 -1.02837 D39 -1.05980 0.00000 0.00030 -0.00023 0.00007 -1.05973 D40 1.02792 0.00000 0.00031 -0.00024 0.00007 1.02800 D41 3.13558 0.00000 0.00028 -0.00022 0.00006 3.13563 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015029 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.177878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005710 0.085193 0.003226 2 6 0 0.014775 -0.084487 1.507885 3 6 0 1.366773 0.037588 2.188883 4 6 0 1.285355 0.055713 3.707875 5 6 0 2.640306 -0.065739 4.366662 6 8 0 2.563725 0.211428 5.682420 7 6 0 3.793770 0.085428 6.438007 8 6 0 3.484466 0.428686 7.878476 9 1 0 4.392982 0.343612 8.478930 10 1 0 3.110074 1.450087 7.966815 11 1 0 2.736139 -0.250005 8.291408 12 1 0 4.164467 -0.935158 6.329421 13 1 0 4.536533 0.757805 6.005682 14 8 0 3.663703 -0.384807 3.810273 15 1 0 0.792734 0.958283 4.074490 16 1 0 0.665273 -0.772475 4.062394 17 1 0 1.986516 -0.801165 1.853451 18 1 0 1.876125 0.928279 1.806684 19 8 0 -1.001421 -0.307588 2.128548 20 1 0 -0.964345 -0.202038 -0.397949 21 1 0 0.200396 1.133274 -0.244943 22 1 0 0.797636 -0.505514 -0.463959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099358 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696987 2.357393 1.346813 7 C 7.466981 6.214160 4.893635 3.707648 2.375668 8 C 8.616222 7.272312 6.083506 4.729599 3.645531 9 H 9.547381 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310910 6.260885 4.817365 3.930237 12 H 7.639183 6.418005 5.090912 4.017911 2.632751 13 H 7.550512 6.433190 5.013387 4.042649 2.638236 14 O 5.300511 4.325028 2.843100 2.420968 1.207773 15 H 4.237556 2.877508 2.175480 1.091657 2.132488 16 H 4.200888 2.724334 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698985 18 H 2.731612 2.140000 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393977 2.802785 4.281334 20 H 1.088325 2.145856 3.490448 4.688857 5.976086 21 H 1.094515 2.142382 2.912811 4.238283 5.353288 22 H 1.092860 2.162939 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449069 0.000000 8 C 2.391156 1.512761 0.000000 9 H 3.344267 2.142680 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769859 0.000000 11 H 2.655083 2.160137 1.091388 1.769936 1.770735 12 H 2.072594 1.091239 2.173026 2.511545 3.079318 13 H 2.072438 1.091188 2.173136 2.511795 2.521920 14 O 2.251751 2.672644 4.152610 4.781087 4.577137 15 H 2.505920 3.918457 4.690010 5.721773 4.556548 16 H 2.682660 4.020824 4.894192 5.886191 5.114815 17 H 4.002439 5.007032 6.329084 7.141327 6.610880 18 H 4.001000 5.083003 6.301032 7.155087 6.304136 19 O 5.060597 6.459083 7.329866 8.357690 7.353854 20 H 7.041954 8.333822 9.417480 10.382565 9.449851 21 H 6.447383 7.659774 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578112 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180592 0.000000 16 H 4.737723 4.172557 4.593993 3.033881 1.735487 17 H 6.504844 4.979531 5.116053 2.610644 3.074701 18 H 6.646776 5.400376 4.973773 2.988981 2.513480 19 O 7.207878 6.687867 6.843695 4.959591 2.933958 20 H 9.444618 8.491153 8.496320 6.257905 4.943318 21 H 9.011811 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147618 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536150 2.621304 2.893911 3.161783 1.789142 21 22 21 H 0.000000 22 H 1.757922 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449325 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178697474 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000007 0.000009 Ang= 0.00 deg. 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(RB3LYP) = -499.827101850 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004284 -0.000006445 0.000014288 2 6 0.000042479 0.000011145 -0.000024697 3 6 -0.000035513 -0.000001848 -0.000002406 4 6 0.000005791 -0.000008045 0.000001773 5 6 0.000002221 0.000010459 0.000013432 6 8 -0.000003090 -0.000010765 -0.000015533 7 6 0.000005660 0.000002036 0.000006597 8 6 -0.000000832 0.000001722 -0.000003822 9 1 -0.000000294 -0.000000523 0.000000585 10 1 0.000002189 -0.000000931 0.000001188 11 1 -0.000000763 0.000000636 -0.000000345 12 1 -0.000000830 0.000001026 0.000000754 13 1 -0.000001738 -0.000001000 -0.000001541 14 8 -0.000001976 -0.000000667 -0.000001492 15 1 -0.000000242 0.000001301 0.000000018 16 1 -0.000003540 0.000004450 0.000000002 17 1 0.000009299 0.000001165 -0.000001812 18 1 0.000005553 -0.000000886 -0.000000169 19 8 -0.000021506 -0.000005511 0.000014536 20 1 0.000004525 0.000003662 -0.000000099 21 1 -0.000003847 -0.000005802 -0.000001273 22 1 -0.000007831 0.000004819 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042479 RMS 0.000009525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026491 RMS 0.000004456 Search for a local minimum. Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.38D-07 DEPred=-1.18D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.50D-02 DXMaxT set to 4.87D-01 ITU= 0 0 0 1 0 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00048 0.00223 0.00517 0.00586 Eigenvalues --- 0.00617 0.02354 0.02987 0.03859 0.04005 Eigenvalues --- 0.05179 0.05321 0.05442 0.05451 0.05656 Eigenvalues --- 0.05680 0.05826 0.06850 0.07022 0.09598 Eigenvalues --- 0.09713 0.11295 0.13118 0.13289 0.13608 Eigenvalues --- 0.15330 0.16000 0.16012 0.16093 0.16177 Eigenvalues --- 0.16200 0.21875 0.21948 0.22401 0.23526 Eigenvalues --- 0.25012 0.25024 0.25471 0.26472 0.30231 Eigenvalues --- 0.30549 0.30941 0.31030 0.31535 0.31721 Eigenvalues --- 0.33702 0.33983 0.34309 0.34317 0.34366 Eigenvalues --- 0.34505 0.34567 0.34580 0.34647 0.34881 Eigenvalues --- 0.37995 0.38659 0.55939 0.94538 1.00415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.21386348D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40344 -0.81581 0.41236 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041299 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 -0.00001 -0.00005 -0.00001 -0.00006 2.86141 R2 2.05664 -0.00000 -0.00003 0.00001 -0.00002 2.05662 R3 2.06833 -0.00001 -0.00001 -0.00000 -0.00001 2.06832 R4 2.06521 -0.00001 -0.00001 -0.00000 -0.00002 2.06519 R5 2.87000 -0.00002 -0.00006 -0.00001 -0.00007 2.86993 R6 2.28934 0.00003 0.00003 0.00000 0.00004 2.28938 R7 2.87480 0.00000 0.00001 -0.00000 0.00001 2.87481 R8 2.07018 0.00000 0.00001 0.00001 0.00002 2.07020 R9 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 R10 2.85633 0.00000 -0.00001 0.00001 -0.00000 2.85633 R11 2.06293 0.00000 0.00000 0.00000 0.00001 2.06294 R12 2.06671 -0.00000 -0.00001 0.00000 -0.00001 2.06670 R13 2.54511 -0.00001 -0.00001 -0.00001 -0.00002 2.54508 R14 2.28236 -0.00000 0.00000 -0.00000 0.00000 2.28236 R15 2.73834 0.00000 -0.00000 0.00001 0.00001 2.73835 R16 2.85870 -0.00000 -0.00001 -0.00000 -0.00001 2.85870 R17 2.06214 -0.00000 -0.00000 0.00001 0.00000 2.06215 R18 2.06205 -0.00000 -0.00001 -0.00001 -0.00001 2.06204 R19 2.06420 0.00000 -0.00000 0.00000 0.00000 2.06420 R20 2.06252 -0.00000 -0.00001 0.00000 -0.00000 2.06251 R21 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 A1 1.91989 0.00000 -0.00001 0.00001 0.00000 1.91990 A2 1.90874 0.00000 0.00003 0.00002 0.00005 1.90878 A3 1.93894 0.00001 0.00004 -0.00002 0.00002 1.93896 A4 1.90465 -0.00000 0.00000 -0.00002 -0.00002 1.90464 A5 1.92373 -0.00000 0.00000 -0.00003 -0.00002 1.92371 A6 1.86686 -0.00000 -0.00007 0.00004 -0.00003 1.86683 A7 2.02850 0.00001 0.00007 -0.00001 0.00006 2.02856 A8 2.12316 -0.00000 -0.00004 0.00000 -0.00003 2.12313 A9 2.13152 -0.00001 -0.00003 0.00000 -0.00003 2.13149 A10 1.98345 0.00000 0.00000 0.00002 0.00002 1.98347 A11 1.88050 0.00000 0.00003 -0.00000 0.00002 1.88052 A12 1.89968 0.00000 0.00003 0.00002 0.00006 1.89974 A13 1.92317 -0.00000 -0.00000 -0.00002 -0.00002 1.92315 A14 1.94308 -0.00000 -0.00002 0.00001 -0.00001 1.94307 A15 1.82635 -0.00000 -0.00003 -0.00004 -0.00007 1.82627 A16 1.96737 -0.00000 -0.00001 0.00001 0.00000 1.96737 A17 1.94908 -0.00000 -0.00002 0.00001 -0.00002 1.94907 A18 1.92303 0.00000 0.00002 -0.00001 0.00001 1.92304 A19 1.90137 0.00000 -0.00002 0.00001 -0.00001 1.90136 A20 1.88192 0.00000 0.00004 -0.00000 0.00004 1.88196 A21 1.83525 -0.00000 -0.00001 -0.00002 -0.00003 1.83522 A22 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93723 A23 2.18955 -0.00000 -0.00001 -0.00000 -0.00001 2.18955 A24 2.15628 0.00000 0.00001 0.00000 0.00001 2.15629 A25 2.03001 0.00000 -0.00000 0.00002 0.00002 2.03003 A26 1.87887 0.00000 -0.00001 0.00001 0.00000 1.87887 A27 1.89420 -0.00000 -0.00001 -0.00001 -0.00003 1.89417 A28 1.89403 -0.00000 0.00001 0.00000 0.00001 1.89404 A29 1.95673 0.00000 -0.00000 -0.00001 -0.00002 1.95671 A30 1.95694 0.00000 0.00002 0.00001 0.00003 1.95697 A31 1.88140 -0.00000 0.00000 0.00000 0.00000 1.88140 A32 1.91315 0.00000 -0.00000 0.00001 0.00000 1.91315 A33 1.93859 0.00000 0.00000 0.00000 0.00001 1.93859 A34 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A35 1.88988 -0.00000 -0.00000 -0.00001 -0.00001 1.88987 A36 1.89006 -0.00000 -0.00000 -0.00000 -0.00000 1.89006 A37 1.89245 -0.00000 -0.00000 0.00000 -0.00000 1.89245 D1 2.95820 0.00000 0.00008 0.00017 0.00025 2.95845 D2 -0.18089 0.00000 0.00009 0.00021 0.00029 -0.18059 D3 -1.23341 -0.00000 0.00010 0.00016 0.00026 -1.23315 D4 1.91068 -0.00000 0.00010 0.00020 0.00030 1.91098 D5 0.82329 0.00000 0.00005 0.00022 0.00026 0.82356 D6 -2.31579 0.00000 0.00006 0.00025 0.00031 -2.31549 D7 2.99805 0.00000 -0.00004 -0.00001 -0.00005 2.99800 D8 -1.14905 0.00000 -0.00002 -0.00002 -0.00004 -1.14909 D9 0.82200 -0.00000 -0.00004 -0.00006 -0.00009 0.82191 D10 -0.14606 -0.00000 -0.00005 -0.00004 -0.00009 -0.14615 D11 1.99003 0.00000 -0.00003 -0.00005 -0.00009 1.98994 D12 -2.32211 -0.00000 -0.00004 -0.00009 -0.00013 -2.32225 D13 2.96673 0.00000 0.00007 -0.00031 -0.00023 2.96649 D14 -1.16917 -0.00000 0.00003 -0.00029 -0.00026 -1.16942 D15 0.86364 -0.00000 0.00001 -0.00031 -0.00030 0.86334 D16 0.85438 -0.00000 0.00004 -0.00030 -0.00026 0.85411 D17 3.00167 -0.00000 -0.00000 -0.00029 -0.00029 3.00138 D18 -1.24871 -0.00000 -0.00002 -0.00030 -0.00032 -1.24904 D19 -1.16394 0.00000 0.00010 -0.00025 -0.00015 -1.16409 D20 0.98336 0.00000 0.00006 -0.00023 -0.00018 0.98318 D21 3.01616 0.00000 0.00004 -0.00025 -0.00021 3.01594 D22 2.93350 0.00000 0.00031 -0.00012 0.00020 2.93369 D23 -0.22454 -0.00000 0.00030 -0.00013 0.00017 -0.22437 D24 0.75981 0.00000 0.00036 -0.00013 0.00022 0.76003 D25 -2.39823 0.00000 0.00035 -0.00014 0.00020 -2.39803 D26 -1.22319 0.00000 0.00036 -0.00012 0.00024 -1.22295 D27 1.90196 0.00000 0.00035 -0.00013 0.00022 1.90218 D28 3.10652 -0.00000 0.00006 0.00000 0.00007 3.10659 D29 -0.01900 0.00000 0.00008 0.00001 0.00009 -0.01891 D30 -3.13452 -0.00000 -0.00047 -0.00043 -0.00090 -3.13541 D31 -1.01303 -0.00000 -0.00048 -0.00045 -0.00093 -1.01396 D32 1.02703 -0.00000 -0.00049 -0.00045 -0.00094 1.02609 D33 3.14149 -0.00000 -0.00010 -0.00012 -0.00021 3.14128 D34 -1.05397 -0.00000 -0.00010 -0.00012 -0.00021 -1.05418 D35 1.05367 -0.00000 -0.00009 -0.00011 -0.00021 1.05346 D36 1.05945 -0.00000 -0.00007 -0.00010 -0.00017 1.05928 D37 -3.13601 -0.00000 -0.00007 -0.00010 -0.00017 -3.13618 D38 -1.02837 -0.00000 -0.00007 -0.00010 -0.00017 -1.02854 D39 -1.05973 -0.00000 -0.00008 -0.00010 -0.00018 -1.05991 D40 1.02800 -0.00000 -0.00008 -0.00010 -0.00018 1.02781 D41 3.13563 -0.00000 -0.00008 -0.00010 -0.00018 3.13546 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-6.527900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R14 R(5,14) 1.2078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4491 -DE/DX = 0.0 ! ! R16 R(7,8) 1.5128 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0912 -DE/DX = 0.0 ! ! R18 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.0019 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3626 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0929 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.1285 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.2218 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2244 -DE/DX = 0.0 ! ! A8 A(1,2,19) 121.6482 -DE/DX = 0.0 ! ! A9 A(3,2,19) 122.1272 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.643 -DE/DX = 0.0 ! ! A11 A(2,3,17) 107.7446 -DE/DX = 0.0 ! ! A12 A(2,3,18) 108.8439 -DE/DX = 0.0 ! ! A13 A(4,3,17) 110.1898 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3305 -DE/DX = 0.0 ! ! A15 A(17,3,18) 104.6419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.722 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.6743 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.1815 -DE/DX = 0.0 ! ! A19 A(5,4,15) 108.9403 -DE/DX = 0.0 ! ! A20 A(5,4,16) 107.8258 -DE/DX = 0.0 ! ! A21 A(15,4,16) 105.152 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.9953 -DE/DX = 0.0 ! ! A23 A(4,5,14) 125.4522 -DE/DX = 0.0 ! ! A24 A(6,5,14) 123.5455 -DE/DX = 0.0 ! ! A25 A(5,6,7) 116.3111 -DE/DX = 0.0 ! ! A26 A(6,7,8) 107.6512 -DE/DX = 0.0 ! ! A27 A(6,7,12) 108.5296 -DE/DX = 0.0 ! ! A28 A(6,7,13) 108.5202 -DE/DX = 0.0 ! ! A29 A(8,7,12) 112.1125 -DE/DX = 0.0 ! ! A30 A(8,7,13) 112.1246 -DE/DX = 0.0 ! ! A31 A(12,7,13) 107.7964 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.6152 -DE/DX = 0.0 ! ! A33 A(7,8,10) 111.0729 -DE/DX = 0.0 ! ! A34 A(7,8,11) 111.061 -DE/DX = 0.0 ! ! A35 A(9,8,10) 108.2821 -DE/DX = 0.0 ! ! A36 A(9,8,11) 108.2926 -DE/DX = 0.0 ! ! A37 A(10,8,11) 108.4292 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 169.4926 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -10.364 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -70.6694 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 109.474 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 47.1713 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -132.6853 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.7755 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -65.8354 -DE/DX = 0.0 ! ! D9 D(1,2,3,18) 47.0969 -DE/DX = 0.0 ! ! D10 D(19,2,3,4) -8.3687 -DE/DX = 0.0 ! ! D11 D(19,2,3,17) 114.0204 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -133.0472 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 169.9808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -66.9883 -DE/DX = 0.0 ! ! D15 D(2,3,4,16) 49.4827 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 48.9522 -DE/DX = 0.0 ! ! D17 D(17,3,4,15) 171.9831 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) -71.546 -DE/DX = 0.0 ! ! D19 D(18,3,4,5) -66.6887 -DE/DX = 0.0 ! ! D20 D(18,3,4,15) 56.3422 -DE/DX = 0.0 ! ! D21 D(18,3,4,16) 172.8132 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 168.0769 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -12.8653 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 43.5337 -DE/DX = 0.0 ! ! D25 D(15,4,5,14) -137.4084 -DE/DX = 0.0 ! ! D26 D(16,4,5,6) -70.0836 -DE/DX = 0.0 ! ! D27 D(16,4,5,14) 108.9743 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 177.9907 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) -1.0885 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.5946 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) -58.0425 -DE/DX = 0.0 ! ! D32 D(5,6,7,13) 58.8443 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9942 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) -60.3879 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 60.3709 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 60.7022 -DE/DX = 0.0 ! ! D37 D(12,7,8,10) -179.6799 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -58.9211 -DE/DX = 0.0 ! ! D39 D(13,7,8,9) -60.7181 -DE/DX = 0.0 ! ! D40 D(13,7,8,10) 58.8998 -DE/DX = 0.0 ! ! D41 D(13,7,8,11) 179.6586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005710 0.085193 0.003226 2 6 0 0.014775 -0.084487 1.507885 3 6 0 1.366773 0.037588 2.188883 4 6 0 1.285355 0.055713 3.707875 5 6 0 2.640306 -0.065739 4.366662 6 8 0 2.563725 0.211428 5.682420 7 6 0 3.793770 0.085428 6.438007 8 6 0 3.484466 0.428686 7.878476 9 1 0 4.392982 0.343612 8.478930 10 1 0 3.110074 1.450087 7.966815 11 1 0 2.736139 -0.250005 8.291408 12 1 0 4.164467 -0.935158 6.329421 13 1 0 4.536533 0.757805 6.005682 14 8 0 3.663703 -0.384807 3.810273 15 1 0 0.792734 0.958283 4.074490 16 1 0 0.665273 -0.772475 4.062394 17 1 0 1.986516 -0.801165 1.853451 18 1 0 1.876125 0.928279 1.806684 19 8 0 -1.001421 -0.307588 2.128548 20 1 0 -0.964345 -0.202038 -0.397949 21 1 0 0.200396 1.133274 -0.244943 22 1 0 0.797636 -0.505514 -0.463959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099358 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696987 2.357393 1.346813 7 C 7.466981 6.214160 4.893635 3.707648 2.375668 8 C 8.616222 7.272312 6.083506 4.729599 3.645531 9 H 9.547381 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310910 6.260885 4.817365 3.930237 12 H 7.639183 6.418005 5.090912 4.017911 2.632751 13 H 7.550512 6.433190 5.013387 4.042649 2.638236 14 O 5.300511 4.325028 2.843100 2.420968 1.207773 15 H 4.237556 2.877508 2.175480 1.091657 2.132488 16 H 4.200888 2.724334 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698985 18 H 2.731612 2.140000 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393977 2.802785 4.281334 20 H 1.088325 2.145856 3.490448 4.688857 5.976086 21 H 1.094515 2.142382 2.912811 4.238283 5.353288 22 H 1.092860 2.162939 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449069 0.000000 8 C 2.391156 1.512761 0.000000 9 H 3.344267 2.142680 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769859 0.000000 11 H 2.655083 2.160137 1.091388 1.769936 1.770735 12 H 2.072594 1.091239 2.173026 2.511545 3.079318 13 H 2.072438 1.091188 2.173136 2.511795 2.521920 14 O 2.251751 2.672644 4.152610 4.781087 4.577137 15 H 2.505920 3.918457 4.690010 5.721773 4.556548 16 H 2.682660 4.020824 4.894192 5.886191 5.114815 17 H 4.002439 5.007032 6.329084 7.141327 6.610880 18 H 4.001000 5.083003 6.301032 7.155087 6.304136 19 O 5.060597 6.459083 7.329866 8.357690 7.353854 20 H 7.041954 8.333822 9.417480 10.382565 9.449851 21 H 6.447383 7.659774 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578112 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180592 0.000000 16 H 4.737723 4.172557 4.593993 3.033881 1.735487 17 H 6.504844 4.979531 5.116053 2.610644 3.074701 18 H 6.646776 5.400376 4.973773 2.988981 2.513480 19 O 7.207878 6.687867 6.843695 4.959591 2.933958 20 H 9.444618 8.491153 8.496320 6.257905 4.943318 21 H 9.011811 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147618 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536150 2.621304 2.893911 3.161783 1.789142 21 22 21 H 0.000000 22 H 1.757922 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449325 0.4622097 0.4250677 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28935 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65687 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36236 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.755259 -0.168070 0.044554 -0.218409 -0.015943 0.000289 2 C -0.168070 5.439985 -0.168715 0.365402 -0.109313 0.003442 3 C 0.044554 -0.168715 6.095173 -0.810019 0.359420 0.005235 4 C -0.218409 0.365402 -0.810019 7.633122 -1.339691 -0.077969 5 C -0.015943 -0.109313 0.359420 -1.339691 6.238453 0.171891 6 O 0.000289 0.003442 0.005235 -0.077969 0.171891 8.369313 7 C -0.001010 -0.003783 -0.040762 -0.063387 -0.147296 0.118770 8 C 0.000253 0.001896 0.006140 -0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022320 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274865 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049940 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008100 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063387 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022320 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219391 0.043053 -0.054901 -0.028802 -0.031081 0.446503 8 C 0.043053 5.256536 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554834 -0.027179 -0.027019 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031081 0.414088 -0.027019 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274865 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195360 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539171 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571708 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049940 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008100 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184982 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473489 3 C -0.179332 4 C -0.227447 5 C 0.482241 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459829 15 H 0.139031 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438498 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128624 2 C 0.473489 3 C 0.101022 4 C 0.069512 5 C 0.482241 6 O -0.417567 7 C 0.426560 8 C -0.108307 14 O -0.459829 19 O -0.438498 Electronic spatial extent (au): = 2590.3040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5004 XXZ= 6.5431 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1306 YYYY= -364.6455 ZZZZ= -103.6529 XXXY= -45.8210 XXXZ= -21.6502 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3221 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178697474D+02 E-N=-2.210762967119D+03 KE= 4.978445546937D+02 B after Tr= -0.014600 0.176081 0.006963 Rot= 0.999986 -0.005157 -0.001125 -0.000680 Ang= -0.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,8,A10,9,D9,0 H,7,B12,8,A11,9,D10,0 O,5,B13,4,A12,3,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,4,A15,5,D14,0 H,3,B17,4,A16,5,D15,0 O,2,B18,1,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51422292 B2=1.51873601 B3=1.52128091 B4=1.51150384 B5=1.34681276 B6=1.44906853 B7=1.51276068 B8=1.09232963 B9=1.09143614 B10=1.09138794 B11=1.09123906 B12=1.09118849 B13=1.20777281 B14=1.09165669 B15=1.09365413 B16=1.09549211 B17=1.09491836 B18=1.21146601 B19=1.08832452 B20=1.09451534 B21=1.0928602 A1=116.22436618 A2=113.64303561 A3=112.72195799 A4=110.9952745 A5=116.31113041 A6=107.65121968 A7=109.61521475 A8=111.07288862 A9=111.06102548 A10=112.11246595 A11=112.12455055 A12=125.45217606 A13=111.67429037 A14=110.18148984 A15=110.18979423 A16=111.3304652 A17=121.6482478 A18=110.00187514 A19=109.36259073 A20=111.0929466 D1=171.77551791 D2=169.98083425 D3=168.07689012 D4=177.99069784 D5=-179.59456898 D6=179.99424675 D7=-60.38788082 D8=60.37089999 D9=60.70220723 D10=-60.71806779 D11=-12.86525141 D12=-66.9882513 D13=49.48267683 D14=48.95215507 D15=-66.68866757 D16=-179.85657003 D17=169.49261473 D18=-70.66938369 D19=47.17131116 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H12O3\ESSELMAN\03-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H12O3 ethyl levulinate C1\ \0,1\C,0.0057101532,0.0851930299,0.003226364\C,0.0147746235,-0.0844868 468,1.5078850009\C,1.3667727043,0.0375882616,2.1888827354\C,1.28535473 3,0.0557125323,3.7078752364\C,2.6403060841,-0.0657392832,4.3666621199\ O,2.5637247198,0.2114278701,5.6824198006\C,3.7937700156,0.0854279585,6 .4380071144\C,3.4844656589,0.4286862508,7.878475589\H,4.3929817157,0.3 43612181,8.4789295904\H,3.1100742941,1.4500873175,7.9668148497\H,2.736 1391667,-0.250005212,8.2914077777\H,4.1644666148,-0.9351580364,6.32942 09794\H,4.5365327286,0.7578050309,6.0056820796\O,3.6637034094,-0.38480 7412,3.810273215\H,0.7927343151,0.9582826748,4.0744902839\H,0.66527315 32,-0.7724749302,4.0623942326\H,1.9865163448,-0.8011645313,1.853450874 7\H,1.8761248888,0.9282792557,1.8066836678\O,-1.0014207771,-0.30758792 32,2.1285481164\H,-0.964344648,-0.202038485,-0.3979494144\H,0.20039601 28,1.1332738339,-0.2449426991\H,0.7976356003,-0.5055144883,-0.46395896 67\\Version=ES64L-G16RevC.01\State=1-A\HF=-499.8271019\RMSD=5.238e-09\ RMSF=9.525e-06\Dipole=0.5383809,0.3982189,0.0412799\Quadrupole=-9.8678 654,0.665104,9.2027614,-0.0771528,3.5065318,-1.0537268\PG=C01 [X(C7H12 O3)]\\@ The archive entry for this job was punched. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 2 hours 9 minutes 35.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 13.5 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 13:35:48 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0057101532,0.0851930299,0.003226364 C,0,0.0147746235,-0.0844868468,1.5078850009 C,0,1.3667727043,0.0375882616,2.1888827354 C,0,1.285354733,0.0557125323,3.7078752364 C,0,2.6403060841,-0.0657392832,4.3666621199 O,0,2.5637247198,0.2114278701,5.6824198006 C,0,3.7937700156,0.0854279585,6.4380071144 C,0,3.4844656589,0.4286862508,7.878475589 H,0,4.3929817157,0.343612181,8.4789295904 H,0,3.1100742941,1.4500873175,7.9668148497 H,0,2.7361391667,-0.250005212,8.2914077777 H,0,4.1644666148,-0.9351580364,6.3294209794 H,0,4.5365327286,0.7578050309,6.0056820796 O,0,3.6637034094,-0.384807412,3.810273215 H,0,0.7927343151,0.9582826748,4.0744902839 H,0,0.6652731532,-0.7724749302,4.0623942326 H,0,1.9865163448,-0.8011645313,1.8534508747 H,0,1.8761248888,0.9282792557,1.8066836678 O,0,-1.0014207771,-0.3075879232,2.1285481164 H,0,-0.964344648,-0.202038485,-0.3979494144 H,0,0.2003960128,1.1332738339,-0.2449426991 H,0,0.7976356003,-0.5055144883,-0.4639589667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5187 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.2115 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5213 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5115 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.2078 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4491 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.5128 calculate D2E/DX2 analytically ! ! R17 R(7,12) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(7,13) 1.0912 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0923 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0914 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.0019 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3626 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.0929 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 109.1285 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.2218 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.9635 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2244 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 121.6482 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 122.1272 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.643 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 107.7446 calculate D2E/DX2 analytically ! ! A12 A(2,3,18) 108.8439 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 110.1898 calculate D2E/DX2 analytically ! ! A14 A(4,3,18) 111.3305 calculate D2E/DX2 analytically ! ! A15 A(17,3,18) 104.6419 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.722 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 111.6743 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 110.1815 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 108.9403 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 107.8258 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 105.152 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.9953 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 125.4522 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 123.5455 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 116.3111 calculate D2E/DX2 analytically ! ! A26 A(6,7,8) 107.6512 calculate D2E/DX2 analytically ! ! A27 A(6,7,12) 108.5296 calculate D2E/DX2 analytically ! ! A28 A(6,7,13) 108.5202 calculate D2E/DX2 analytically ! ! A29 A(8,7,12) 112.1125 calculate D2E/DX2 analytically ! ! A30 A(8,7,13) 112.1246 calculate D2E/DX2 analytically ! ! A31 A(12,7,13) 107.7964 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 109.6152 calculate D2E/DX2 analytically ! ! A33 A(7,8,10) 111.0729 calculate D2E/DX2 analytically ! ! A34 A(7,8,11) 111.061 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 108.2821 calculate D2E/DX2 analytically ! ! A36 A(9,8,11) 108.2926 calculate D2E/DX2 analytically ! ! A37 A(10,8,11) 108.4292 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 169.4926 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) -10.364 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -70.6694 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 109.474 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 47.1713 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -132.6853 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 171.7755 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,17) -65.8354 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,18) 47.0969 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,4) -8.3687 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,17) 114.0204 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -133.0472 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 169.9808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -66.9883 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,16) 49.4827 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 48.9522 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,15) 171.9831 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,16) -71.546 calculate D2E/DX2 analytically ! ! D19 D(18,3,4,5) -66.6887 calculate D2E/DX2 analytically ! ! D20 D(18,3,4,15) 56.3422 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,16) 172.8132 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 168.0769 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,14) -12.8653 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 43.5337 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,14) -137.4084 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,6) -70.0836 calculate D2E/DX2 analytically ! ! D27 D(16,4,5,14) 108.9743 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 177.9907 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,7) -1.0885 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.5946 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,12) -58.0425 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,13) 58.8443 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 179.9942 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,10) -60.3879 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,11) 60.3709 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,9) 60.7022 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,10) -179.6799 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) -58.9211 calculate D2E/DX2 analytically ! ! D39 D(13,7,8,9) -60.7181 calculate D2E/DX2 analytically ! ! D40 D(13,7,8,10) 58.8998 calculate D2E/DX2 analytically ! ! D41 D(13,7,8,11) 179.6586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005710 0.085193 0.003226 2 6 0 0.014775 -0.084487 1.507885 3 6 0 1.366773 0.037588 2.188883 4 6 0 1.285355 0.055713 3.707875 5 6 0 2.640306 -0.065739 4.366662 6 8 0 2.563725 0.211428 5.682420 7 6 0 3.793770 0.085428 6.438007 8 6 0 3.484466 0.428686 7.878476 9 1 0 4.392982 0.343612 8.478930 10 1 0 3.110074 1.450087 7.966815 11 1 0 2.736139 -0.250005 8.291408 12 1 0 4.164467 -0.935158 6.329421 13 1 0 4.536533 0.757805 6.005682 14 8 0 3.663703 -0.384807 3.810273 15 1 0 0.792734 0.958283 4.074490 16 1 0 0.665273 -0.772475 4.062394 17 1 0 1.986516 -0.801165 1.853451 18 1 0 1.876125 0.928279 1.806684 19 8 0 -1.001421 -0.307588 2.128548 20 1 0 -0.964345 -0.202038 -0.397949 21 1 0 0.200396 1.133274 -0.244943 22 1 0 0.797636 -0.505514 -0.463959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099358 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696987 2.357393 1.346813 7 C 7.466981 6.214160 4.893635 3.707648 2.375668 8 C 8.616222 7.272312 6.083506 4.729599 3.645531 9 H 9.547381 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310910 6.260885 4.817365 3.930237 12 H 7.639183 6.418005 5.090912 4.017911 2.632751 13 H 7.550512 6.433190 5.013387 4.042649 2.638236 14 O 5.300511 4.325028 2.843100 2.420968 1.207773 15 H 4.237556 2.877508 2.175480 1.091657 2.132488 16 H 4.200888 2.724334 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698985 18 H 2.731612 2.140000 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393977 2.802785 4.281334 20 H 1.088325 2.145856 3.490448 4.688857 5.976086 21 H 1.094515 2.142382 2.912811 4.238283 5.353288 22 H 1.092860 2.162939 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449069 0.000000 8 C 2.391156 1.512761 0.000000 9 H 3.344267 2.142680 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769859 0.000000 11 H 2.655083 2.160137 1.091388 1.769936 1.770735 12 H 2.072594 1.091239 2.173026 2.511545 3.079318 13 H 2.072438 1.091188 2.173136 2.511795 2.521920 14 O 2.251751 2.672644 4.152610 4.781087 4.577137 15 H 2.505920 3.918457 4.690010 5.721773 4.556548 16 H 2.682660 4.020824 4.894192 5.886191 5.114815 17 H 4.002439 5.007032 6.329084 7.141327 6.610880 18 H 4.001000 5.083003 6.301032 7.155087 6.304136 19 O 5.060597 6.459083 7.329866 8.357690 7.353854 20 H 7.041954 8.333822 9.417480 10.382565 9.449851 21 H 6.447383 7.659774 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578112 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180592 0.000000 16 H 4.737723 4.172557 4.593993 3.033881 1.735487 17 H 6.504844 4.979531 5.116053 2.610644 3.074701 18 H 6.646776 5.400376 4.973773 2.988981 2.513480 19 O 7.207878 6.687867 6.843695 4.959591 2.933958 20 H 9.444618 8.491153 8.496320 6.257905 4.943318 21 H 9.011811 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147618 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536150 2.621304 2.893911 3.161783 1.789142 21 22 21 H 0.000000 22 H 1.757922 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449325 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178697474 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373221/Gau-2408019.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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(RB3LYP) = -499.827101850 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 342 NBasis= 342 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 342 NOA= 39 NOB= 39 NVA= 303 NVB= 303 **** Warning!!: The largest alpha MO coefficient is 0.10637404D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1744044761. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 7.51D+01 2.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 3.02D+01 1.29D+00. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.55D-01 5.86D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.69D-03 4.72D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 4.22D-06 1.74D-04. 48 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 6.11D-09 6.44D-06. 16 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 5.28D-12 1.59D-07. 2 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 4.17D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 396 with 69 vectors. Isotropic polarizability for W= 0.000000 94.94 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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28934 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65687 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36236 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.755259 -0.168071 0.044553 -0.218409 -0.015944 0.000289 2 C -0.168071 5.439985 -0.168715 0.365402 -0.109314 0.003442 3 C 0.044553 -0.168715 6.095173 -0.810019 0.359420 0.005235 4 C -0.218409 0.365402 -0.810019 7.633121 -1.339690 -0.077969 5 C -0.015944 -0.109314 0.359420 -1.339690 6.238451 0.171891 6 O 0.000289 0.003442 0.005235 -0.077969 0.171891 8.369313 7 C -0.001010 -0.003783 -0.040762 -0.063387 -0.147296 0.118770 8 C 0.000253 0.001896 0.006140 -0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022320 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274865 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049940 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008099 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063387 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022320 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219390 0.043053 -0.054901 -0.028802 -0.031081 0.446503 8 C 0.043053 5.256536 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554834 -0.027179 -0.027020 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031081 0.414088 -0.027020 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274865 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195362 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539170 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571707 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049940 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008099 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184981 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473489 3 C -0.179333 4 C -0.227447 5 C 0.482242 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459830 15 H 0.139032 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438498 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128624 2 C 0.473489 3 C 0.101022 4 C 0.069512 5 C 0.482242 6 O -0.417567 7 C 0.426560 8 C -0.108307 14 O -0.459830 19 O -0.438498 APT charges: 1 1 C -0.127535 2 C 0.829733 3 C -0.069499 4 C -0.039098 5 C 1.197415 6 O -0.950869 7 C 0.539911 8 C 0.040013 9 H -0.009671 10 H -0.004316 11 H -0.003365 12 H -0.037896 13 H -0.038203 14 O -0.740650 15 H 0.006783 16 H 0.030670 17 H 0.028458 18 H -0.004133 19 O -0.697096 20 H 0.009384 21 H 0.020893 22 H 0.019072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078187 2 C 0.829733 3 C -0.045174 4 C -0.001645 5 C 1.197415 6 O -0.950869 7 C 0.463812 8 C 0.022661 14 O -0.740650 19 O -0.697096 Electronic spatial extent (au): = 2590.3040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5003 XXZ= 6.5432 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1306 YYYY= -364.6456 ZZZZ= -103.6529 XXXY= -45.8209 XXXZ= -21.6503 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3221 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178697474D+02 E-N=-2.210762972801D+03 KE= 4.978445578097D+02 Exact polarizability: 120.355 -3.283 92.474 -0.423 1.182 71.991 Approx polarizability: 128.508 -1.496 147.188 0.106 2.000 110.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8991 -1.0690 0.0005 0.0007 0.0011 0.7048 Low frequencies --- 15.1805 40.4355 65.8668 Diagonal vibrational polarizability: 46.1560239 25.6854209 813.0252753 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 -- 15.1693 40.4346 65.8666 Red. masses -- 3.8651 3.3148 2.5796 Frc consts -- 0.0005 0.0032 0.0066 IR Inten -- 6.9311 0.7896 0.4540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.22 -0.02 -0.00 -0.14 0.00 -0.06 0.11 2 6 -0.00 -0.02 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.12 -0.01 0.00 0.13 -0.01 0.04 -0.14 4 6 -0.00 0.03 0.01 0.00 0.00 0.28 -0.00 0.04 -0.02 5 6 0.00 0.03 0.07 -0.01 -0.01 0.10 0.00 0.03 -0.01 6 8 -0.00 -0.01 -0.05 0.01 0.02 0.13 -0.01 0.04 0.14 7 6 0.00 -0.00 0.02 -0.00 -0.00 -0.08 0.00 0.01 0.17 8 6 -0.00 -0.05 -0.17 0.02 -0.00 -0.17 -0.02 -0.08 -0.12 9 1 -0.00 -0.04 -0.11 0.01 -0.02 -0.33 -0.01 -0.10 -0.08 10 1 0.01 -0.20 -0.23 0.15 0.04 -0.14 0.02 -0.30 -0.22 11 1 -0.03 0.07 -0.29 -0.09 -0.03 -0.13 -0.10 0.09 -0.30 12 1 -0.01 0.15 0.09 -0.13 -0.05 -0.11 -0.05 0.22 0.27 13 1 0.03 -0.12 0.15 0.10 0.03 -0.12 0.09 -0.15 0.34 14 8 0.01 0.06 0.23 -0.02 -0.04 -0.06 0.02 0.01 -0.12 15 1 -0.06 0.07 0.05 0.03 0.15 0.40 -0.05 0.11 0.04 16 1 0.07 -0.03 0.04 -0.01 -0.16 0.39 0.04 -0.03 0.03 17 1 -0.02 -0.08 -0.22 0.09 -0.00 0.13 -0.04 -0.09 -0.27 18 1 -0.02 0.15 -0.19 -0.12 0.01 0.13 -0.01 0.19 -0.23 19 8 0.02 -0.08 0.23 0.04 0.03 -0.10 0.02 -0.01 -0.01 20 1 -0.00 -0.06 -0.09 0.01 0.03 -0.30 -0.00 -0.02 0.04 21 1 -0.04 0.29 -0.27 -0.16 -0.09 -0.14 0.02 -0.24 0.14 22 1 -0.03 -0.10 -0.45 0.05 0.04 -0.07 -0.02 0.02 0.26 4 5 6 A A A Frequencies -- 72.2236 88.2676 103.4288 Red. masses -- 2.0770 2.1362 1.4151 Frc consts -- 0.0064 0.0098 0.0089 IR Inten -- 0.9173 2.7638 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.07 0.04 0.11 0.02 0.02 0.01 0.08 2 6 -0.01 0.01 0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.02 3 6 0.02 -0.06 0.12 0.02 -0.05 -0.10 0.00 -0.00 -0.08 4 6 0.01 -0.07 -0.09 0.00 -0.09 0.03 -0.00 -0.03 0.06 5 6 -0.00 -0.05 -0.03 -0.00 -0.08 0.01 -0.00 -0.03 0.03 6 8 0.01 -0.00 0.06 0.03 -0.04 -0.02 0.01 -0.02 0.01 7 6 -0.01 0.05 0.11 -0.01 0.05 0.02 -0.01 0.01 -0.01 8 6 0.03 0.06 -0.07 0.07 0.13 -0.01 0.03 0.05 -0.01 9 1 0.01 0.11 -0.02 0.03 0.22 0.02 0.01 0.08 -0.03 10 1 0.07 -0.11 -0.14 0.10 0.08 -0.03 0.06 0.06 0.00 11 1 0.05 0.17 -0.20 0.15 0.15 -0.05 0.04 0.03 0.01 12 1 -0.05 0.20 0.18 -0.04 0.09 0.03 -0.03 -0.01 -0.02 13 1 -0.01 -0.05 0.23 -0.08 0.03 0.04 -0.02 0.02 -0.03 14 8 -0.03 -0.05 -0.08 -0.04 -0.07 0.04 -0.01 -0.03 0.03 15 1 0.05 -0.22 -0.21 -0.03 -0.01 0.10 -0.04 0.07 0.14 16 1 -0.05 0.09 -0.20 0.03 -0.17 0.09 0.03 -0.13 0.13 17 1 0.03 0.10 0.28 0.06 -0.15 -0.19 0.03 -0.11 -0.18 18 1 0.07 -0.26 0.24 0.04 0.08 -0.17 -0.00 0.13 -0.16 19 8 -0.05 0.01 0.02 -0.11 0.01 0.02 -0.04 0.02 -0.08 20 1 -0.01 0.02 0.12 0.01 0.34 -0.32 -0.03 -0.16 0.54 21 1 0.08 0.38 -0.12 -0.10 -0.29 0.09 0.31 0.46 0.01 22 1 0.00 -0.05 -0.33 0.26 0.30 0.38 -0.18 -0.20 -0.32 7 8 9 A A A Frequencies -- 147.2169 196.1284 242.1588 Red. masses -- 2.0895 3.8962 5.7408 Frc consts -- 0.0267 0.0883 0.1983 IR Inten -- 5.6719 12.0122 0.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.10 0.01 0.22 0.05 0.01 2 6 -0.01 -0.01 -0.02 -0.00 -0.09 -0.01 0.20 0.06 -0.00 3 6 0.00 -0.03 -0.06 0.04 -0.16 0.00 0.13 0.04 -0.03 4 6 0.00 -0.01 -0.13 0.10 -0.06 0.06 -0.02 -0.11 -0.02 5 6 0.01 0.01 0.07 0.01 0.10 -0.01 -0.11 -0.08 -0.00 6 8 0.00 0.04 0.20 0.05 0.17 -0.04 -0.10 -0.00 -0.00 7 6 0.00 -0.01 -0.09 0.10 0.05 -0.01 -0.15 0.05 0.01 8 6 0.01 0.00 -0.04 -0.11 -0.16 0.03 -0.20 0.00 -0.00 9 1 0.01 -0.07 -0.44 0.00 -0.38 0.09 -0.16 -0.12 -0.18 10 1 0.25 0.31 0.11 -0.27 -0.15 0.02 -0.13 0.11 0.05 11 1 -0.22 -0.22 0.22 -0.25 -0.13 0.02 -0.39 -0.07 0.09 12 1 -0.13 -0.21 -0.19 0.19 0.04 -0.01 -0.15 0.07 0.02 13 1 0.13 0.13 -0.26 0.19 0.04 0.00 -0.16 0.03 0.03 14 8 0.01 0.01 0.06 -0.12 0.11 -0.01 -0.24 -0.07 0.03 15 1 -0.05 -0.17 -0.25 0.20 0.03 0.13 -0.07 -0.11 -0.02 16 1 0.07 0.15 -0.26 0.17 -0.15 0.12 -0.07 -0.09 -0.03 17 1 -0.03 0.00 -0.03 0.04 -0.18 -0.01 0.21 0.00 -0.07 18 1 0.04 -0.06 -0.04 0.00 -0.13 -0.02 0.20 0.08 -0.06 19 8 -0.04 -0.02 0.01 -0.15 -0.08 -0.04 0.30 0.05 0.01 20 1 -0.01 0.05 0.00 0.01 0.24 0.05 0.19 0.08 0.01 21 1 0.03 -0.01 0.02 0.19 0.15 0.01 0.25 0.03 0.01 22 1 0.04 0.03 0.04 0.26 0.08 -0.02 0.24 0.06 0.03 10 11 12 A A A Frequencies -- 260.0253 327.6351 384.0982 Red. masses -- 1.2773 4.5318 3.2661 Frc consts -- 0.0509 0.2866 0.2839 IR Inten -- 0.9133 6.3457 3.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.19 0.08 0.01 0.10 0.05 0.01 2 6 0.01 0.00 -0.01 0.03 -0.13 -0.03 0.01 -0.06 -0.02 3 6 0.01 -0.00 -0.01 -0.03 -0.05 0.03 -0.07 0.02 0.01 4 6 -0.00 -0.00 -0.02 0.01 0.11 0.04 -0.06 0.08 0.00 5 6 -0.01 0.00 0.04 0.01 0.07 -0.00 -0.08 0.08 -0.01 6 8 -0.01 0.01 0.09 -0.13 -0.09 -0.00 -0.09 -0.00 -0.01 7 6 -0.01 -0.02 -0.10 -0.21 -0.02 0.01 0.03 -0.19 0.04 8 6 -0.01 0.00 -0.01 -0.13 0.10 -0.02 0.24 -0.04 0.01 9 1 -0.02 0.11 0.56 -0.18 0.18 -0.06 0.09 0.28 -0.06 10 1 -0.40 -0.29 -0.17 -0.05 0.10 -0.01 0.47 -0.05 0.02 11 1 0.37 0.21 -0.27 -0.09 0.08 -0.01 0.46 -0.05 0.01 12 1 -0.07 -0.15 -0.16 -0.25 0.02 0.02 0.06 -0.17 0.05 13 1 0.05 0.08 -0.21 -0.27 -0.02 0.01 0.06 -0.19 0.04 14 8 -0.01 -0.00 0.01 0.27 0.05 -0.02 -0.17 0.08 -0.02 15 1 -0.03 -0.05 -0.06 0.09 0.14 0.06 -0.05 0.07 -0.01 16 1 0.02 0.05 -0.06 0.05 0.06 0.07 -0.06 0.08 -0.00 17 1 0.01 0.00 -0.01 -0.11 -0.00 0.08 -0.11 0.05 0.04 18 1 0.01 -0.00 -0.01 -0.14 -0.11 0.07 -0.13 -0.02 0.04 19 8 0.01 -0.00 0.00 -0.03 -0.13 -0.03 0.05 -0.06 -0.01 20 1 0.01 0.02 0.01 0.01 0.31 0.07 -0.02 0.21 0.06 21 1 0.03 0.00 0.00 0.32 0.12 0.01 0.20 0.07 0.01 22 1 0.03 0.01 0.01 0.42 0.08 0.01 0.24 0.06 0.02 13 14 15 A A A Frequencies -- 469.6084 487.6285 575.5938 Red. masses -- 2.2114 2.5890 3.0007 Frc consts -- 0.2873 0.3627 0.5857 IR Inten -- 1.6830 10.9152 15.3062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 -0.07 -0.01 0.13 -0.11 -0.04 2 6 0.03 -0.03 0.24 0.05 0.10 -0.13 0.09 0.00 0.01 3 6 0.06 -0.07 0.02 0.14 -0.07 -0.03 0.06 0.09 0.01 4 6 0.06 -0.04 -0.03 0.11 -0.07 0.01 0.03 0.11 0.06 5 6 -0.01 0.05 -0.03 -0.01 0.07 -0.04 0.02 0.01 0.20 6 8 -0.06 -0.00 0.01 -0.09 -0.00 0.01 0.01 -0.05 -0.07 7 6 -0.06 -0.06 0.01 -0.09 -0.09 0.02 -0.01 -0.00 -0.00 8 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.02 0.01 0.00 9 1 -0.04 0.12 -0.02 -0.08 0.19 -0.03 -0.01 -0.00 -0.01 10 1 0.09 -0.00 0.00 0.13 -0.00 0.00 -0.02 0.02 0.01 11 1 0.09 0.00 -0.00 0.13 0.00 -0.01 -0.02 -0.00 0.01 12 1 -0.06 -0.06 0.01 -0.09 -0.09 0.02 0.01 0.06 0.03 13 1 -0.05 -0.05 -0.00 -0.08 -0.08 -0.00 -0.07 -0.05 0.06 14 8 0.01 0.06 0.00 -0.00 0.08 0.00 -0.07 -0.04 -0.08 15 1 0.16 -0.02 -0.02 0.23 0.09 0.13 -0.18 -0.31 -0.27 16 1 0.07 -0.03 -0.03 0.18 -0.21 0.11 0.13 0.54 -0.27 17 1 -0.10 -0.37 -0.31 0.32 0.14 0.18 0.05 -0.02 -0.10 18 1 0.28 0.33 -0.22 0.10 -0.29 0.11 -0.02 0.22 -0.06 19 8 -0.01 0.06 -0.08 -0.08 0.05 0.08 -0.18 0.01 0.01 20 1 0.09 -0.07 -0.27 0.11 -0.31 0.08 0.25 -0.27 -0.08 21 1 -0.42 0.15 -0.08 0.07 -0.22 0.03 0.04 -0.13 -0.04 22 1 0.12 -0.10 -0.18 -0.39 -0.02 0.10 -0.00 -0.11 -0.05 16 17 18 A A A Frequencies -- 599.6534 703.2761 762.9283 Red. masses -- 3.1133 4.5539 1.5898 Frc consts -- 0.6596 1.3270 0.5452 IR Inten -- 3.9558 1.4368 6.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.11 0.04 -0.15 0.08 0.05 -0.03 0.01 -0.04 2 6 -0.08 0.02 -0.06 -0.04 -0.08 0.01 -0.02 -0.00 -0.08 3 6 -0.02 -0.13 -0.03 0.06 0.07 -0.05 0.02 0.02 0.13 4 6 0.06 -0.08 0.07 0.25 0.22 -0.05 0.04 0.01 0.05 5 6 -0.00 0.08 0.22 0.15 -0.02 -0.01 0.03 -0.02 -0.13 6 8 -0.02 0.00 -0.09 0.10 -0.18 0.04 0.02 -0.01 0.03 7 6 -0.03 -0.03 0.00 -0.06 -0.04 0.01 -0.01 -0.01 0.01 8 6 -0.00 0.00 0.00 -0.07 0.05 -0.01 -0.01 0.01 -0.00 9 1 -0.03 0.06 -0.02 -0.06 0.01 -0.00 -0.02 0.01 -0.01 10 1 0.04 0.01 0.01 -0.11 0.04 -0.01 0.01 -0.02 -0.01 11 1 0.04 -0.01 0.01 -0.12 0.05 -0.01 -0.03 0.03 -0.02 12 1 0.03 0.05 0.04 -0.14 -0.04 0.00 -0.02 -0.06 -0.01 13 1 -0.06 -0.08 0.06 -0.14 -0.03 0.01 -0.02 0.03 -0.03 14 8 0.03 0.02 -0.09 -0.20 -0.01 0.00 -0.02 0.02 0.03 15 1 -0.03 -0.45 -0.23 0.25 0.34 0.06 0.26 -0.22 -0.17 16 1 0.35 0.32 -0.25 0.37 0.04 0.08 -0.25 0.25 -0.11 17 1 0.14 -0.21 -0.10 -0.09 0.26 0.15 0.09 -0.36 -0.26 18 1 -0.03 -0.01 -0.10 0.03 -0.17 0.10 -0.05 0.48 -0.16 19 8 0.15 -0.00 0.01 0.03 -0.07 -0.03 -0.00 -0.03 0.01 20 1 -0.24 0.19 0.13 -0.23 0.22 0.00 -0.12 0.04 0.17 21 1 0.01 0.06 0.06 -0.21 0.17 0.02 0.29 -0.15 0.02 22 1 -0.14 0.13 0.09 0.02 0.04 -0.02 -0.16 0.10 0.13 19 20 21 A A A Frequencies -- 813.3592 835.9550 883.9176 Red. masses -- 1.0978 3.1523 2.5910 Frc consts -- 0.4279 1.2979 1.1927 IR Inten -- 0.5363 6.4707 8.5085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.11 0.00 0.04 0.05 -0.01 -0.02 2 6 -0.00 -0.00 -0.00 -0.01 -0.10 -0.01 -0.01 0.03 0.01 3 6 0.00 0.00 0.01 0.20 0.22 -0.01 -0.12 -0.04 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.06 0.03 0.04 0.02 -0.01 5 6 0.00 -0.00 -0.01 -0.03 -0.04 0.01 0.08 -0.05 -0.00 6 8 0.00 0.00 0.03 -0.03 0.16 -0.03 0.13 0.15 -0.03 7 6 0.00 -0.01 -0.07 -0.05 -0.04 0.01 -0.09 -0.13 0.03 8 6 0.00 -0.01 -0.04 -0.03 -0.03 0.01 -0.15 -0.00 -0.00 9 1 -0.00 0.03 0.18 -0.16 0.25 -0.05 -0.42 0.58 -0.12 10 1 -0.27 0.37 0.11 0.18 -0.02 0.03 0.25 0.02 0.04 11 1 0.26 -0.30 0.25 0.18 -0.04 -0.01 0.26 -0.00 -0.04 12 1 -0.17 0.46 0.14 0.08 -0.03 0.02 0.14 -0.12 0.04 13 1 0.17 -0.37 0.31 0.08 -0.04 0.00 0.15 -0.13 0.02 14 8 -0.00 0.00 0.00 0.05 -0.06 0.01 -0.01 -0.07 0.01 15 1 0.02 0.01 -0.00 -0.13 -0.11 -0.00 -0.01 0.01 -0.01 16 1 -0.02 -0.01 0.00 -0.14 0.03 -0.03 0.05 -0.01 0.01 17 1 -0.00 -0.02 -0.01 0.44 0.26 0.05 -0.27 -0.04 0.00 18 1 0.00 0.03 -0.01 0.27 0.08 0.08 -0.19 -0.03 -0.01 19 8 -0.00 -0.00 0.00 -0.04 -0.12 -0.03 0.01 0.05 0.01 20 1 -0.01 0.00 0.01 -0.28 0.27 -0.01 0.10 -0.09 -0.00 21 1 0.02 -0.01 0.00 -0.13 0.17 0.00 0.06 -0.06 -0.01 22 1 -0.01 0.01 0.01 0.22 -0.04 -0.05 -0.04 0.00 0.01 22 23 24 A A A Frequencies -- 931.3475 935.2693 974.7256 Red. masses -- 1.9381 2.1573 2.5931 Frc consts -- 0.9905 1.1118 1.4516 IR Inten -- 16.2049 6.1263 5.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.10 0.03 -0.08 0.07 0.03 -0.14 -0.01 2 6 -0.11 0.01 0.04 -0.05 0.03 -0.03 -0.13 0.05 0.00 3 6 0.01 0.07 0.05 -0.04 0.04 -0.06 -0.06 -0.01 -0.03 4 6 -0.02 -0.09 -0.08 -0.04 -0.11 0.09 0.15 0.06 0.03 5 6 0.03 0.06 0.09 0.07 0.05 -0.08 -0.05 -0.07 -0.04 6 8 0.05 -0.05 -0.01 0.08 -0.08 0.03 -0.09 0.07 -0.01 7 6 0.00 -0.03 0.01 0.01 -0.05 0.01 -0.05 0.06 -0.01 8 6 -0.03 0.02 -0.00 -0.05 0.04 -0.01 0.08 -0.06 0.01 9 1 -0.03 0.02 -0.01 -0.05 0.04 -0.00 0.13 -0.15 0.03 10 1 -0.03 0.02 -0.01 -0.08 0.05 -0.01 0.05 -0.07 0.00 11 1 -0.05 0.03 -0.01 -0.06 0.04 -0.00 0.05 -0.07 0.03 12 1 0.01 -0.03 0.00 -0.02 -0.05 0.01 -0.09 0.08 -0.01 13 1 -0.02 -0.03 0.00 -0.00 -0.05 0.01 -0.08 0.07 -0.02 14 8 -0.01 0.06 -0.03 -0.02 0.11 -0.00 0.01 -0.10 0.03 15 1 -0.10 0.15 0.13 -0.02 -0.34 -0.10 0.37 -0.04 -0.08 16 1 0.07 -0.30 0.07 -0.18 0.14 -0.09 0.33 0.15 -0.05 17 1 -0.10 0.00 -0.01 0.37 0.13 0.04 0.10 0.04 0.03 18 1 0.42 0.12 0.03 -0.28 -0.09 0.01 -0.09 -0.04 -0.01 19 8 -0.01 0.03 0.00 0.00 0.03 0.02 0.01 0.09 0.03 20 1 -0.29 0.21 0.20 -0.01 0.11 -0.19 -0.22 0.24 -0.02 21 1 0.54 -0.16 -0.04 -0.23 0.24 -0.02 0.21 0.08 -0.05 22 1 0.23 0.02 0.13 0.47 -0.21 -0.19 0.55 -0.16 -0.06 25 26 27 A A A Frequencies -- 1037.3621 1081.7922 1093.6121 Red. masses -- 2.9200 2.1399 3.1548 Frc consts -- 1.8513 1.4755 2.2231 IR Inten -- 39.6894 0.9391 19.0879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 -0.02 0.02 -0.11 0.05 0.07 -0.02 2 6 -0.02 0.01 -0.01 0.00 -0.04 0.16 0.00 -0.03 0.05 3 6 0.05 -0.07 -0.01 0.03 -0.02 -0.13 -0.16 0.23 -0.00 4 6 -0.01 0.09 0.01 -0.02 0.02 0.15 0.18 -0.21 0.01 5 6 -0.08 -0.02 -0.01 0.02 -0.02 -0.13 -0.01 -0.00 -0.01 6 8 -0.13 -0.07 0.01 -0.00 0.00 0.02 -0.11 -0.01 0.00 7 6 0.29 -0.02 0.01 -0.00 -0.00 0.00 0.09 -0.02 0.00 8 6 -0.16 0.08 -0.02 0.00 0.00 -0.00 -0.02 0.04 -0.01 9 1 -0.30 0.39 -0.08 0.01 -0.01 0.01 0.00 -0.00 0.00 10 1 0.02 0.16 0.02 -0.02 0.01 -0.00 -0.07 0.06 -0.01 11 1 0.02 0.14 -0.08 -0.01 -0.01 0.01 -0.07 0.06 -0.01 12 1 0.44 -0.10 -0.01 -0.02 -0.01 0.00 0.09 -0.04 -0.00 13 1 0.44 -0.09 0.06 -0.00 0.00 -0.00 0.09 -0.04 0.02 14 8 0.00 -0.03 0.01 0.00 0.02 0.02 0.01 0.00 -0.00 15 1 0.12 0.08 -0.02 -0.34 -0.28 -0.07 0.31 -0.23 -0.02 16 1 0.08 0.10 -0.00 0.15 0.31 -0.09 0.37 -0.14 -0.06 17 1 0.16 -0.06 -0.00 -0.07 0.22 0.12 -0.34 0.27 0.04 18 1 0.10 -0.05 -0.02 0.14 -0.34 0.07 -0.31 0.15 0.05 19 8 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 -0.04 -0.02 20 1 -0.11 0.09 0.00 -0.11 -0.02 0.23 0.19 -0.18 0.02 21 1 0.05 0.04 -0.01 0.36 -0.23 -0.02 -0.04 -0.11 0.01 22 1 0.15 -0.04 -0.01 -0.19 0.17 0.20 -0.26 0.08 0.03 28 29 30 A A A Frequencies -- 1136.0646 1173.5584 1178.0498 Red. masses -- 2.1957 1.9797 1.5465 Frc consts -- 1.6697 1.6064 1.2645 IR Inten -- 9.0809 254.5845 5.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.10 -0.06 -0.00 0.01 0.01 0.01 2 6 -0.00 -0.00 0.01 0.20 0.01 -0.03 -0.03 0.00 -0.01 3 6 -0.01 0.02 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 4 6 0.00 -0.03 0.00 0.04 -0.04 -0.01 -0.00 0.00 0.00 5 6 0.02 0.01 -0.00 0.12 -0.01 0.01 -0.00 0.00 -0.00 6 8 -0.00 -0.10 0.02 -0.08 0.02 -0.01 0.00 -0.01 -0.05 7 6 -0.01 0.22 -0.04 0.03 0.01 0.02 -0.00 0.03 0.17 8 6 -0.05 -0.18 0.04 0.00 -0.00 -0.01 0.00 -0.02 -0.12 9 1 -0.30 0.38 -0.08 0.00 -0.00 0.03 -0.00 0.05 0.24 10 1 0.50 -0.12 0.11 -0.02 0.05 0.01 -0.21 0.34 0.04 11 1 0.51 -0.15 -0.04 0.03 -0.03 0.02 0.20 -0.30 0.17 12 1 -0.03 0.20 -0.06 -0.10 -0.05 -0.01 -0.29 -0.43 -0.06 13 1 -0.03 0.21 -0.03 -0.02 0.05 -0.02 0.30 0.38 -0.21 14 8 -0.01 0.05 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 15 1 0.01 -0.03 -0.00 -0.32 -0.05 0.02 -0.03 0.00 0.00 16 1 0.00 -0.02 -0.00 -0.24 -0.06 0.03 0.07 0.01 -0.01 17 1 0.00 0.03 0.00 -0.47 -0.06 -0.03 0.01 -0.00 0.00 18 1 -0.02 0.01 0.01 -0.41 -0.02 -0.00 0.08 0.01 0.00 19 8 0.00 -0.01 -0.00 -0.03 0.04 0.02 0.00 -0.01 -0.00 20 1 0.02 -0.02 0.01 -0.38 0.34 0.06 0.05 -0.04 -0.02 21 1 0.00 -0.02 0.00 0.08 0.16 -0.03 -0.02 -0.01 0.01 22 1 -0.03 0.01 0.01 0.17 -0.01 0.07 -0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1188.3173 1209.4653 1296.2097 Red. masses -- 1.4351 2.8218 1.1510 Frc consts -- 1.1940 2.4320 1.1394 IR Inten -- 22.2352 185.5438 26.6070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.06 0.04 -0.02 0.01 -0.00 0.01 2 6 0.06 -0.03 0.10 -0.17 -0.01 0.06 -0.03 0.01 -0.02 3 6 -0.01 0.00 -0.06 0.01 -0.03 -0.02 0.03 0.00 -0.03 4 6 -0.00 0.00 -0.04 0.04 0.02 -0.04 0.03 -0.00 0.03 5 6 -0.07 0.02 0.07 0.27 -0.04 0.06 -0.03 0.01 0.01 6 8 0.04 -0.01 -0.01 -0.16 0.05 -0.02 0.01 -0.01 -0.03 7 6 -0.01 -0.00 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.02 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.07 9 1 -0.00 0.01 0.02 0.01 -0.02 -0.00 0.00 -0.02 -0.09 10 1 -0.02 0.02 0.00 -0.00 0.01 0.00 0.11 -0.18 -0.01 11 1 0.01 -0.03 0.02 -0.01 0.02 -0.01 -0.10 0.16 -0.07 12 1 0.01 -0.04 -0.00 -0.15 -0.00 -0.01 -0.54 0.05 -0.02 13 1 0.06 0.03 -0.02 -0.15 -0.01 0.01 0.60 -0.06 0.01 14 8 0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 0.00 -0.00 15 1 0.56 0.07 -0.04 -0.19 0.04 0.01 0.10 -0.06 -0.02 16 1 -0.41 -0.04 0.02 -0.67 -0.08 0.08 -0.30 0.05 0.01 17 1 0.38 0.06 0.01 0.38 0.01 0.02 -0.32 0.04 0.01 18 1 -0.47 -0.09 -0.01 -0.13 -0.03 -0.02 0.12 -0.07 0.01 19 8 -0.01 0.02 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 20 1 -0.12 0.04 0.14 0.24 -0.23 0.00 0.03 -0.02 -0.04 21 1 0.14 -0.07 -0.02 0.03 -0.16 0.02 0.00 -0.00 0.01 22 1 -0.05 0.09 0.11 -0.07 0.02 -0.03 0.01 -0.02 -0.03 34 35 36 A A A Frequencies -- 1297.4218 1339.2156 1387.2225 Red. masses -- 1.2218 1.5648 1.2849 Frc consts -- 1.2117 1.6535 1.4568 IR Inten -- 61.8633 156.0616 49.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.02 0.00 -0.11 0.07 0.03 2 6 0.05 -0.01 0.03 0.10 0.01 -0.02 0.02 -0.01 -0.00 3 6 -0.05 -0.00 0.04 -0.12 0.00 -0.04 0.03 0.01 -0.00 4 6 -0.05 0.01 -0.04 -0.09 0.00 0.04 -0.05 -0.01 0.00 5 6 0.05 -0.01 -0.03 0.11 -0.02 0.02 0.01 -0.00 0.00 6 8 -0.01 0.01 -0.02 -0.03 0.02 -0.01 0.00 0.01 -0.00 7 6 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.04 -0.02 0.00 8 6 -0.00 0.01 0.04 -0.00 -0.01 0.00 -0.00 -0.02 0.00 9 1 -0.00 -0.01 -0.06 -0.02 0.02 -0.00 -0.05 0.08 -0.02 10 1 0.07 -0.11 -0.00 0.00 0.02 0.01 -0.03 0.05 0.03 11 1 -0.07 0.10 -0.05 0.00 0.02 -0.02 -0.03 0.04 -0.05 12 1 -0.41 0.03 -0.01 -0.18 0.01 0.00 -0.21 0.04 0.01 13 1 0.32 -0.04 0.01 -0.17 0.01 -0.01 -0.20 0.03 -0.03 14 8 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.18 0.09 0.04 0.60 -0.05 -0.06 0.17 0.03 0.01 16 1 0.52 -0.07 -0.02 -0.02 0.07 -0.01 0.14 0.03 -0.04 17 1 0.54 -0.07 -0.01 0.04 0.10 0.06 -0.11 -0.02 -0.03 18 1 -0.20 0.11 -0.02 0.66 -0.03 -0.01 -0.10 -0.04 0.02 19 8 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.05 0.03 0.06 -0.09 0.11 -0.01 0.24 -0.31 -0.20 21 1 -0.00 0.01 -0.01 -0.07 0.12 -0.02 0.46 -0.30 0.12 22 1 -0.02 0.04 0.05 -0.08 0.03 0.07 0.42 -0.13 -0.30 37 38 39 A A A Frequencies -- 1394.5133 1409.0440 1427.4583 Red. masses -- 1.4325 1.5532 1.4262 Frc consts -- 1.6413 1.8169 1.7122 IR Inten -- 10.3335 13.6336 1.9882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.00 0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 3 6 -0.10 -0.02 -0.00 -0.09 -0.03 0.00 0.02 0.01 -0.00 4 6 0.06 0.01 0.00 0.13 0.02 -0.01 -0.05 -0.01 0.00 5 6 0.02 0.00 0.00 -0.10 0.00 -0.00 0.07 0.00 0.00 6 8 -0.02 -0.02 0.00 0.03 0.00 -0.00 -0.03 -0.02 0.00 7 6 -0.09 0.04 -0.01 0.05 -0.02 0.00 -0.09 0.05 -0.01 8 6 -0.01 0.05 -0.01 0.05 -0.07 0.01 0.11 -0.07 0.01 9 1 0.12 -0.22 0.04 -0.17 0.37 -0.08 -0.15 0.45 -0.09 10 1 0.11 -0.14 -0.07 -0.26 0.19 0.09 -0.43 0.13 0.05 11 1 0.11 -0.10 0.12 -0.26 0.14 -0.16 -0.43 0.10 -0.10 12 1 0.45 -0.09 -0.03 -0.24 0.08 0.02 0.36 -0.08 -0.04 13 1 0.44 -0.07 0.07 -0.25 0.06 -0.05 0.36 -0.06 0.07 14 8 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 15 1 -0.16 -0.07 -0.04 -0.36 -0.08 -0.04 0.14 0.02 0.01 16 1 -0.18 -0.06 0.07 -0.27 -0.08 0.09 0.09 0.02 -0.03 17 1 0.23 0.09 0.10 0.24 0.13 0.15 -0.06 -0.06 -0.07 18 1 0.29 0.11 -0.07 0.24 0.17 -0.11 -0.04 -0.08 0.05 19 8 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 1 0.10 -0.14 -0.12 0.01 -0.02 -0.03 0.00 -0.00 0.00 21 1 0.24 -0.10 0.06 0.05 0.01 0.00 -0.00 -0.01 0.00 22 1 0.21 -0.04 -0.12 0.03 0.01 0.01 0.00 -0.00 -0.01 40 41 42 A A A Frequencies -- 1457.1308 1465.1335 1467.9140 Red. masses -- 1.1037 1.0860 1.0815 Frc consts -- 1.3807 1.3736 1.3731 IR Inten -- 1.7676 26.6155 26.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.00 2 6 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 3 6 0.04 -0.06 -0.01 -0.02 -0.02 -0.00 0.03 -0.03 -0.00 4 6 -0.04 0.01 0.00 0.02 -0.08 -0.00 -0.02 -0.00 -0.00 5 6 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 6 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 11 1 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 12 1 0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 13 1 0.02 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 14 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 15 1 0.09 -0.11 -0.10 -0.03 0.51 0.45 0.05 -0.01 -0.01 16 1 0.09 -0.11 0.08 -0.09 0.54 -0.42 0.06 -0.01 -0.00 17 1 -0.11 0.40 0.42 0.02 0.10 0.12 -0.08 0.21 0.22 18 1 -0.11 0.47 -0.31 0.02 0.13 -0.09 -0.11 0.25 -0.16 19 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 20 1 -0.13 0.19 0.08 -0.02 0.04 0.00 0.20 -0.20 -0.30 21 1 -0.09 -0.29 0.05 -0.00 -0.05 0.01 0.27 0.55 -0.09 22 1 -0.10 -0.14 -0.27 -0.02 -0.03 -0.05 0.00 0.21 0.43 43 44 45 A A A Frequencies -- 1478.4120 1487.3841 1498.6226 Red. masses -- 1.0527 1.0384 1.0480 Frc consts -- 1.3556 1.3535 1.3868 IR Inten -- 11.2079 7.2936 3.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.01 8 6 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.02 -0.04 0.01 9 1 0.00 0.00 0.00 -0.00 0.14 0.69 0.11 -0.26 0.05 10 1 -0.00 -0.00 -0.00 0.49 0.05 0.04 0.14 0.50 0.25 11 1 -0.00 -0.00 0.00 -0.49 -0.03 0.05 0.14 0.36 -0.42 12 1 0.00 -0.00 -0.00 -0.01 0.04 -0.01 -0.01 -0.32 -0.15 13 1 0.00 -0.00 0.00 0.01 -0.04 0.01 -0.01 -0.24 0.26 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 16 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 17 1 -0.07 0.06 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.02 0.09 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 19 8 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.04 -0.39 0.58 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.37 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.51 0.15 0.22 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1517.8955 1769.6841 1775.1831 Red. masses -- 1.0841 11.2647 10.3045 Frc consts -- 1.4716 20.7856 19.1321 IR Inten -- 6.9615 375.9952 25.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 2 6 0.00 -0.00 -0.00 0.01 0.45 0.13 0.01 0.56 0.15 3 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.01 4 6 -0.01 -0.00 0.00 -0.02 -0.03 0.01 0.02 0.04 -0.01 5 6 0.02 0.00 -0.00 0.08 0.60 -0.11 -0.06 -0.44 0.08 6 8 -0.01 -0.01 0.00 -0.00 -0.04 0.01 0.01 0.03 -0.00 7 6 -0.03 -0.07 0.01 0.02 0.02 -0.00 -0.02 -0.01 0.00 8 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 9 1 0.06 -0.16 0.03 -0.03 0.04 -0.01 0.02 -0.03 0.01 10 1 0.06 0.29 0.14 0.02 -0.02 -0.00 -0.01 0.01 0.00 11 1 0.07 0.21 -0.24 0.02 -0.02 0.01 -0.01 0.01 -0.01 12 1 0.18 0.52 0.27 -0.10 0.01 -0.03 0.07 -0.01 0.03 13 1 0.19 0.37 -0.45 -0.10 0.02 0.03 0.07 -0.01 -0.02 14 8 -0.00 -0.00 0.00 -0.03 -0.38 0.07 0.02 0.28 -0.05 15 1 0.01 -0.00 -0.00 -0.12 -0.11 -0.07 0.13 0.10 0.04 16 1 0.01 -0.00 0.00 -0.05 -0.07 0.07 0.07 0.08 -0.04 17 1 -0.00 0.01 0.01 -0.04 -0.05 -0.07 -0.11 -0.10 -0.09 18 1 -0.00 0.01 -0.00 -0.09 -0.09 0.06 -0.16 -0.14 0.06 19 8 -0.00 -0.00 -0.00 -0.01 -0.30 -0.08 -0.01 -0.36 -0.10 20 1 0.00 -0.00 0.00 -0.10 0.12 0.05 -0.13 0.16 0.07 21 1 0.00 0.00 -0.00 0.03 -0.11 0.02 0.04 -0.14 0.02 22 1 0.00 0.00 0.00 0.07 -0.07 -0.11 0.09 -0.09 -0.13 49 50 51 A A A Frequencies -- 3025.1084 3032.4424 3036.1371 Red. masses -- 1.0475 1.0513 1.0349 Frc consts -- 5.6477 5.6956 5.6208 IR Inten -- 1.7646 12.2833 17.0275 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.04 0.01 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.01 9 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.54 0.26 -0.05 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.23 0.52 11 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.40 -0.39 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.03 -0.03 0.00 -0.04 0.06 -0.00 -0.00 0.00 16 1 0.00 0.04 0.06 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 17 1 -0.01 -0.31 0.33 0.01 0.37 -0.39 0.00 0.01 -0.01 18 1 0.01 -0.22 -0.39 -0.01 0.24 0.44 -0.00 0.01 0.01 19 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.23 -0.16 -0.09 -0.21 -0.14 -0.08 -0.00 -0.00 -0.00 21 1 -0.03 0.10 0.54 -0.03 0.09 0.47 -0.00 0.00 0.01 22 1 0.01 0.38 -0.21 0.00 0.32 -0.18 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3050.2179 3051.8862 3054.9900 Red. masses -- 1.0930 1.0596 1.0662 Frc consts -- 5.9912 5.8145 5.8627 IR Inten -- 6.9398 12.5279 10.4739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.01 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.03 4 6 0.00 0.02 0.03 0.00 -0.01 0.00 -0.00 -0.06 -0.01 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.00 0.00 0.06 -0.01 -0.00 -0.01 0.00 8 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 1 -0.01 -0.01 0.00 0.10 0.05 -0.01 -0.03 -0.01 0.00 10 1 -0.00 -0.00 0.01 0.00 0.02 -0.05 -0.00 -0.00 0.01 11 1 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.00 -0.01 -0.01 12 1 0.01 0.04 -0.09 -0.04 -0.26 0.62 0.01 0.06 -0.14 13 1 0.00 0.07 0.07 -0.03 -0.48 -0.47 0.01 0.10 0.10 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 0.02 -0.01 0.07 -0.09 -0.04 0.32 -0.42 16 1 -0.03 -0.27 -0.38 0.00 0.05 0.07 0.04 0.41 0.59 17 1 -0.01 -0.46 0.45 -0.00 -0.09 0.09 -0.00 -0.11 0.10 18 1 -0.00 0.30 0.49 -0.00 0.08 0.13 -0.00 0.18 0.31 19 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 21 1 0.00 -0.01 -0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.01 22 1 -0.00 0.07 -0.04 -0.00 0.02 -0.01 -0.00 0.04 -0.02 55 56 57 A A A Frequencies -- 3083.0567 3084.8933 3089.2199 Red. masses -- 1.0975 1.1069 1.0984 Frc consts -- 6.1462 6.2065 6.1760 IR Inten -- 6.1835 1.5165 8.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.08 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 10 1 0.00 0.00 -0.00 0.04 0.16 -0.35 0.00 0.00 -0.01 11 1 -0.00 -0.00 -0.00 -0.03 -0.28 -0.26 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.03 -0.25 0.53 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.43 0.40 0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 -0.10 0.12 -0.00 0.00 -0.01 0.06 -0.52 0.64 16 1 0.01 0.05 0.07 -0.00 -0.00 -0.00 0.03 0.29 0.37 17 1 0.00 0.04 -0.04 -0.00 -0.00 0.00 0.00 -0.13 0.13 18 1 0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.01 0.10 0.16 19 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.10 -0.08 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 21 1 0.04 -0.13 -0.62 -0.00 0.00 0.00 -0.01 0.02 0.10 22 1 0.00 0.65 -0.33 -0.00 -0.00 0.00 -0.00 -0.10 0.05 58 59 60 A A A Frequencies -- 3100.4103 3112.3672 3136.6378 Red. masses -- 1.1005 1.1058 1.1021 Frc consts -- 6.2328 6.3110 6.3887 IR Inten -- 24.1576 36.1514 9.2614 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 -0.06 -0.07 -0.02 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.00 8 6 -0.06 -0.06 0.01 -0.00 -0.02 -0.08 0.00 -0.00 -0.00 9 1 0.71 0.33 -0.06 0.01 0.00 -0.02 -0.00 -0.00 0.00 10 1 0.02 0.16 -0.40 -0.05 -0.24 0.52 0.00 -0.00 0.00 11 1 0.02 0.29 0.29 0.04 0.44 0.40 0.00 0.00 0.00 12 1 0.01 0.05 -0.10 -0.02 -0.16 0.35 -0.00 -0.00 0.00 13 1 0.00 0.07 0.07 0.01 0.29 0.26 -0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 18 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.72 0.49 0.26 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.21 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.29 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 144.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 435.409074 3904.594054 4245.773106 X 0.999817 -0.018929 -0.002789 Y 0.018938 0.999816 0.003039 Z 0.002731 -0.003092 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19893 0.02218 0.02040 Rotational constants (GHZ): 4.14493 0.46221 0.42507 Zero-point vibrational energy 480539.6 (Joules/Mol) 114.85172 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.83 58.18 94.77 103.91 127.00 (Kelvin) 148.81 211.81 282.19 348.41 374.12 471.39 552.63 675.66 701.59 828.15 862.77 1011.86 1097.68 1170.24 1202.75 1271.76 1340.00 1345.64 1402.41 1492.53 1556.46 1573.46 1634.54 1688.49 1694.95 1709.72 1740.15 1864.96 1866.70 1926.83 1995.90 2006.39 2027.30 2053.79 2096.49 2108.00 2112.00 2127.11 2140.01 2156.18 2183.91 2546.18 2554.09 4352.46 4363.01 4368.32 4388.58 4390.98 4395.45 4435.83 4438.47 4444.70 4460.80 4478.00 4512.92 Zero-point correction= 0.183028 (Hartree/Particle) Thermal correction to Energy= 0.195230 Thermal correction to Enthalpy= 0.196174 Thermal correction to Gibbs Free Energy= 0.141947 Sum of electronic and zero-point Energies= -499.644074 Sum of electronic and thermal Energies= -499.631872 Sum of electronic and thermal Enthalpies= -499.630928 Sum of electronic and thermal Free Energies= -499.685155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.509 40.966 114.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.807 Rotational 0.889 2.981 30.358 Vibrational 120.731 35.005 42.967 Vibration 1 0.593 1.986 7.183 Vibration 2 0.594 1.981 5.238 Vibration 3 0.597 1.971 4.273 Vibration 4 0.598 1.967 4.092 Vibration 5 0.601 1.957 3.698 Vibration 6 0.605 1.946 3.389 Vibration 7 0.617 1.906 2.708 Vibration 8 0.636 1.845 2.169 Vibration 9 0.658 1.776 1.787 Vibration 10 0.668 1.746 1.662 Vibration 11 0.711 1.620 1.272 Vibration 12 0.753 1.504 1.023 Vibration 13 0.827 1.317 0.739 Vibration 14 0.844 1.277 0.690 Vibration 15 0.932 1.084 0.494 Vibration 16 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.511560D-65 -65.291103 -150.338321 Total V=0 0.786682D+19 18.895799 43.509186 Vib (Bot) 0.782497D-79 -79.106517 -182.149488 Vib (Bot) 1 0.136577D+02 1.135379 2.614307 Vib (Bot) 2 0.511681D+01 0.709000 1.632532 Vib (Bot) 3 0.313292D+01 0.495949 1.141965 Vib (Bot) 4 0.285474D+01 0.455566 1.048981 Vib (Bot) 5 0.233003D+01 0.367362 0.845882 Vib (Bot) 6 0.198290D+01 0.297301 0.684562 Vib (Bot) 7 0.137844D+01 0.139389 0.320955 Vib (Bot) 8 0.101815D+01 0.007811 0.017984 Vib (Bot) 9 0.808920D+00 -0.092095 -0.212056 Vib (Bot) 10 0.746962D+00 -0.126701 -0.291741 Vib (Bot) 11 0.571114D+00 -0.243277 -0.560166 Vib (Bot) 12 0.469374D+00 -0.328481 -0.756356 Vib (Bot) 13 0.359298D+00 -0.444545 -1.023602 Vib (Bot) 14 0.340728D+00 -0.467593 -1.076672 Vib (Bot) 15 0.265906D+00 -0.575272 -1.324613 Vib (Bot) 16 0.249098D+00 -0.603629 -1.389907 Vib (V=0) 0.120333D+06 5.080385 11.698020 Vib (V=0) 1 0.141669D+02 1.151275 2.650908 Vib (V=0) 2 0.564119D+01 0.751370 1.730094 Vib (V=0) 3 0.367257D+01 0.564970 1.300891 Vib (V=0) 4 0.339820D+01 0.531248 1.223245 Vib (V=0) 5 0.288308D+01 0.459856 1.058858 Vib (V=0) 6 0.254497D+01 0.405683 0.934119 Vib (V=0) 7 0.196632D+01 0.293655 0.676166 Vib (V=0) 8 0.163429D+01 0.213330 0.491211 Vib (V=0) 9 0.145097D+01 0.161660 0.372235 Vib (V=0) 10 0.139886D+01 0.145775 0.335659 Vib (V=0) 11 0.125906D+01 0.100046 0.230365 Vib (V=0) 12 0.118579D+01 0.074009 0.170411 Vib (V=0) 13 0.111571D+01 0.047550 0.109488 Vib (V=0) 14 0.110506D+01 0.043385 0.099898 Vib (V=0) 15 0.106631D+01 0.027883 0.064203 Vib (V=0) 16 0.105861D+01 0.024738 0.056961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679756D+08 7.832353 18.034660 Rotational 0.961747D+06 5.983061 13.776506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004281 -0.000006381 0.000014316 2 6 0.000042355 0.000011116 -0.000024744 3 6 -0.000035536 -0.000001796 -0.000002408 4 6 0.000005802 -0.000007959 0.000001836 5 6 0.000002033 0.000010527 0.000013708 6 8 -0.000003068 -0.000010808 -0.000015747 7 6 0.000005682 0.000002078 0.000006590 8 6 -0.000000844 0.000001739 -0.000003823 9 1 -0.000000292 -0.000000524 0.000000586 10 1 0.000002196 -0.000000953 0.000001186 11 1 -0.000000759 0.000000637 -0.000000347 12 1 -0.000000820 0.000001002 0.000000754 13 1 -0.000001745 -0.000001015 -0.000001529 14 8 -0.000001863 -0.000000692 -0.000001546 15 1 -0.000000211 0.000001249 -0.000000007 16 1 -0.000003552 0.000004429 0.000000004 17 1 0.000009362 0.000001097 -0.000001836 18 1 0.000005552 -0.000000893 -0.000000169 19 8 -0.000021451 -0.000005486 0.000014529 20 1 0.000004540 0.000003665 -0.000000090 21 1 -0.000003849 -0.000005838 -0.000001269 22 1 -0.000007814 0.000004804 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042355 RMS 0.000009529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026437 RMS 0.000004458 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00026 0.00051 0.00111 0.00177 0.00234 Eigenvalues --- 0.00268 0.02086 0.02704 0.03380 0.03638 Eigenvalues --- 0.04032 0.04073 0.04339 0.04484 0.04656 Eigenvalues --- 0.05112 0.05332 0.05565 0.06108 0.07590 Eigenvalues --- 0.07998 0.09410 0.10298 0.11952 0.12017 Eigenvalues --- 0.12438 0.12719 0.12896 0.13410 0.13577 Eigenvalues --- 0.16534 0.18640 0.19689 0.20360 0.21103 Eigenvalues --- 0.22137 0.22990 0.23553 0.24737 0.28353 Eigenvalues --- 0.29820 0.30670 0.30800 0.32301 0.32493 Eigenvalues --- 0.33037 0.33105 0.33152 0.33499 0.33519 Eigenvalues --- 0.33614 0.33910 0.34082 0.34322 0.34683 Eigenvalues --- 0.34847 0.36206 0.43856 0.83160 0.84667 Angle between quadratic step and forces= 79.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050644 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 -0.00001 0.00000 -0.00007 -0.00007 2.86140 R2 2.05664 -0.00000 0.00000 -0.00001 -0.00001 2.05662 R3 2.06833 -0.00001 0.00000 -0.00001 -0.00001 2.06832 R4 2.06521 -0.00001 0.00000 -0.00002 -0.00002 2.06518 R5 2.87000 -0.00002 0.00000 -0.00010 -0.00010 2.86990 R6 2.28934 0.00003 0.00000 0.00005 0.00005 2.28939 R7 2.87480 0.00000 0.00000 0.00000 0.00000 2.87481 R8 2.07018 0.00001 0.00000 0.00002 0.00002 2.07020 R9 2.06910 0.00000 0.00000 0.00001 0.00001 2.06911 R10 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R11 2.06293 0.00000 0.00000 0.00001 0.00001 2.06295 R12 2.06671 -0.00000 0.00000 -0.00001 -0.00001 2.06670 R13 2.54511 -0.00001 0.00000 -0.00005 -0.00005 2.54506 R14 2.28236 -0.00000 0.00000 0.00001 0.00001 2.28237 R15 2.73834 0.00000 0.00000 0.00002 0.00002 2.73837 R16 2.85870 -0.00000 0.00000 -0.00001 -0.00001 2.85869 R17 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06215 R18 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06203 R19 2.06420 0.00000 0.00000 0.00000 0.00000 2.06421 R20 2.06252 -0.00000 0.00000 -0.00001 -0.00001 2.06251 R21 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 A1 1.91989 0.00000 0.00000 -0.00000 -0.00000 1.91989 A2 1.90874 0.00000 0.00000 0.00003 0.00003 1.90877 A3 1.93894 0.00001 0.00000 0.00005 0.00005 1.93899 A4 1.90465 -0.00000 0.00000 -0.00005 -0.00005 1.90460 A5 1.92373 -0.00000 0.00000 -0.00002 -0.00002 1.92371 A6 1.86686 -0.00000 0.00000 -0.00001 -0.00001 1.86686 A7 2.02850 0.00001 0.00000 0.00007 0.00007 2.02857 A8 2.12316 -0.00000 0.00000 -0.00004 -0.00004 2.12313 A9 2.13152 -0.00001 0.00000 -0.00003 -0.00003 2.13149 A10 1.98345 0.00000 0.00000 0.00005 0.00005 1.98349 A11 1.88050 0.00000 0.00000 0.00005 0.00005 1.88055 A12 1.89968 0.00000 0.00000 0.00003 0.00003 1.89972 A13 1.92317 -0.00000 0.00000 -0.00002 -0.00002 1.92316 A14 1.94308 -0.00000 0.00000 -0.00002 -0.00002 1.94306 A15 1.82635 -0.00000 0.00000 -0.00011 -0.00011 1.82624 A16 1.96737 -0.00000 0.00000 0.00001 0.00001 1.96738 A17 1.94908 -0.00000 0.00000 -0.00002 -0.00002 1.94906 A18 1.92303 0.00000 0.00000 0.00003 0.00003 1.92305 A19 1.90137 0.00000 0.00000 -0.00005 -0.00005 1.90132 A20 1.88192 0.00000 0.00000 0.00008 0.00008 1.88199 A21 1.83525 -0.00000 0.00000 -0.00004 -0.00004 1.83521 A22 1.93723 0.00000 0.00000 -0.00000 -0.00000 1.93723 A23 2.18955 -0.00000 0.00000 -0.00001 -0.00001 2.18954 A24 2.15628 0.00000 0.00000 0.00001 0.00001 2.15629 A25 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 A26 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A27 1.89420 -0.00000 0.00000 -0.00003 -0.00003 1.89417 A28 1.89403 -0.00000 0.00000 0.00000 0.00000 1.89404 A29 1.95673 0.00000 0.00000 -0.00002 -0.00002 1.95671 A30 1.95694 0.00000 0.00000 0.00004 0.00004 1.95698 A31 1.88140 -0.00000 0.00000 0.00001 0.00001 1.88141 A32 1.91315 0.00000 0.00000 0.00000 0.00000 1.91315 A33 1.93859 0.00000 0.00000 0.00002 0.00002 1.93861 A34 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A35 1.88988 -0.00000 0.00000 -0.00001 -0.00001 1.88987 A36 1.89006 -0.00000 0.00000 -0.00001 -0.00001 1.89006 A37 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 D1 2.95820 0.00000 0.00000 0.00011 0.00011 2.95832 D2 -0.18089 0.00000 0.00000 0.00013 0.00013 -0.18076 D3 -1.23341 -0.00000 0.00000 0.00007 0.00007 -1.23335 D4 1.91068 -0.00000 0.00000 0.00008 0.00008 1.91076 D5 0.82329 0.00000 0.00000 0.00011 0.00011 0.82340 D6 -2.31579 0.00000 0.00000 0.00012 0.00012 -2.31567 D7 2.99805 0.00000 0.00000 0.00010 0.00010 2.99815 D8 -1.14905 0.00000 0.00000 0.00015 0.00015 -1.14890 D9 0.82200 -0.00000 0.00000 0.00007 0.00007 0.82206 D10 -0.14606 -0.00000 0.00000 0.00009 0.00009 -0.14597 D11 1.99003 0.00000 0.00000 0.00014 0.00014 1.99017 D12 -2.32211 -0.00000 0.00000 0.00005 0.00005 -2.32206 D13 2.96673 0.00000 0.00000 -0.00053 -0.00053 2.96619 D14 -1.16917 -0.00000 0.00000 -0.00061 -0.00061 -1.16977 D15 0.86364 -0.00000 0.00000 -0.00066 -0.00066 0.86298 D16 0.85438 -0.00000 0.00000 -0.00062 -0.00062 0.85375 D17 3.00167 -0.00000 0.00000 -0.00070 -0.00070 3.00097 D18 -1.24871 -0.00000 0.00000 -0.00075 -0.00075 -1.24946 D19 -1.16394 0.00000 0.00000 -0.00047 -0.00047 -1.16440 D20 0.98336 0.00000 0.00000 -0.00054 -0.00054 0.98282 D21 3.01616 0.00000 0.00000 -0.00059 -0.00059 3.01557 D22 2.93350 0.00000 0.00000 0.00059 0.00059 2.93408 D23 -0.22454 -0.00000 0.00000 0.00060 0.00060 -0.22394 D24 0.75981 0.00000 0.00000 0.00065 0.00065 0.76046 D25 -2.39823 0.00000 0.00000 0.00066 0.00066 -2.39757 D26 -1.22319 0.00000 0.00000 0.00068 0.00068 -1.22251 D27 1.90196 0.00000 0.00000 0.00069 0.00069 1.90265 D28 3.10652 -0.00000 0.00000 0.00015 0.00015 3.10667 D29 -0.01900 0.00000 0.00000 0.00014 0.00014 -0.01886 D30 -3.13452 -0.00000 0.00000 -0.00102 -0.00102 -3.13554 D31 -1.01303 -0.00000 0.00000 -0.00106 -0.00106 -1.01410 D32 1.02703 -0.00000 0.00000 -0.00107 -0.00107 1.02596 D33 3.14149 -0.00000 0.00000 -0.00038 -0.00038 3.14111 D34 -1.05397 -0.00000 0.00000 -0.00038 -0.00038 -1.05435 D35 1.05367 -0.00000 0.00000 -0.00037 -0.00037 1.05330 D36 1.05945 -0.00000 0.00000 -0.00033 -0.00033 1.05912 D37 -3.13601 -0.00000 0.00000 -0.00033 -0.00033 -3.13633 D38 -1.02837 -0.00000 0.00000 -0.00032 -0.00032 -1.02869 D39 -1.05973 -0.00000 0.00000 -0.00035 -0.00035 -1.06008 D40 1.02800 -0.00000 0.00000 -0.00035 -0.00035 1.02764 D41 3.13563 -0.00000 0.00000 -0.00034 -0.00034 3.13529 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.363915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R14 R(5,14) 1.2078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4491 -DE/DX = 0.0 ! ! R16 R(7,8) 1.5128 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0912 -DE/DX = 0.0 ! ! R18 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.0019 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3626 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0929 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.1285 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.2218 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2244 -DE/DX = 0.0 ! ! A8 A(1,2,19) 121.6482 -DE/DX = 0.0 ! ! A9 A(3,2,19) 122.1272 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.643 -DE/DX = 0.0 ! ! A11 A(2,3,17) 107.7446 -DE/DX = 0.0 ! ! A12 A(2,3,18) 108.8439 -DE/DX = 0.0 ! ! A13 A(4,3,17) 110.1898 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3305 -DE/DX = 0.0 ! ! A15 A(17,3,18) 104.6419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.722 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.6743 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.1815 -DE/DX = 0.0 ! ! A19 A(5,4,15) 108.9403 -DE/DX = 0.0 ! ! A20 A(5,4,16) 107.8258 -DE/DX = 0.0 ! ! A21 A(15,4,16) 105.152 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.9953 -DE/DX = 0.0 ! ! A23 A(4,5,14) 125.4522 -DE/DX = 0.0 ! ! A24 A(6,5,14) 123.5455 -DE/DX = 0.0 ! ! A25 A(5,6,7) 116.3111 -DE/DX = 0.0 ! ! A26 A(6,7,8) 107.6512 -DE/DX = 0.0 ! ! A27 A(6,7,12) 108.5296 -DE/DX = 0.0 ! ! A28 A(6,7,13) 108.5202 -DE/DX = 0.0 ! ! A29 A(8,7,12) 112.1125 -DE/DX = 0.0 ! ! A30 A(8,7,13) 112.1246 -DE/DX = 0.0 ! ! A31 A(12,7,13) 107.7964 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.6152 -DE/DX = 0.0 ! ! A33 A(7,8,10) 111.0729 -DE/DX = 0.0 ! ! A34 A(7,8,11) 111.061 -DE/DX = 0.0 ! ! A35 A(9,8,10) 108.2821 -DE/DX = 0.0 ! ! A36 A(9,8,11) 108.2926 -DE/DX = 0.0 ! ! A37 A(10,8,11) 108.4292 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 169.4926 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -10.364 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -70.6694 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 109.474 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 47.1713 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -132.6853 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.7755 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -65.8354 -DE/DX = 0.0 ! ! D9 D(1,2,3,18) 47.0969 -DE/DX = 0.0 ! ! D10 D(19,2,3,4) -8.3687 -DE/DX = 0.0 ! ! D11 D(19,2,3,17) 114.0204 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -133.0472 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 169.9808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -66.9883 -DE/DX = 0.0 ! ! D15 D(2,3,4,16) 49.4827 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 48.9522 -DE/DX = 0.0 ! ! D17 D(17,3,4,15) 171.9831 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) -71.546 -DE/DX = 0.0 ! ! D19 D(18,3,4,5) -66.6887 -DE/DX = 0.0 ! ! D20 D(18,3,4,15) 56.3422 -DE/DX = 0.0 ! ! D21 D(18,3,4,16) 172.8132 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 168.0769 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -12.8653 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 43.5337 -DE/DX = 0.0 ! ! D25 D(15,4,5,14) -137.4084 -DE/DX = 0.0 ! ! D26 D(16,4,5,6) -70.0836 -DE/DX = 0.0 ! ! D27 D(16,4,5,14) 108.9743 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 177.9907 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) -1.0885 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.5946 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) -58.0425 -DE/DX = 0.0 ! ! D32 D(5,6,7,13) 58.8443 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9942 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) -60.3879 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 60.3709 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 60.7022 -DE/DX = 0.0 ! ! D37 D(12,7,8,10) -179.6799 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -58.9211 -DE/DX = 0.0 ! ! D39 D(13,7,8,9) -60.7181 -DE/DX = 0.0 ! ! D40 D(13,7,8,10) 58.8998 -DE/DX = 0.0 ! ! D41 D(13,7,8,11) 179.6586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.670921D+00 0.170531D+01 0.568831D+01 x 0.538377D+00 0.136842D+01 0.456455D+01 y 0.398222D+00 0.101218D+01 0.337627D+01 z 0.412819D-01 0.104928D+00 0.350003D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.949401D+02 0.140687D+02 0.156535D+02 aniso 0.424862D+02 0.629580D+01 0.700502D+01 xx 0.974115D+02 0.144349D+02 0.160610D+02 yx 0.335636D+00 0.497361D-01 0.553389D-01 yy 0.719961D+02 0.106687D+02 0.118706D+02 zx 0.110702D+02 0.164044D+01 0.182523D+01 zy 0.178840D+01 0.265014D+00 0.294868D+00 zz 0.115413D+03 0.171024D+02 0.190290D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07288106 0.09910193 0.10458982 6 -2.20393936 -1.81049987 0.10297012 6 -2.33499454 -3.56654049 2.36924852 6 -4.71429197 -5.17838505 2.44273622 6 -4.60298877 -7.21948728 4.43776119 8 -6.89014304 -8.28041657 4.78550447 6 -7.01463075 -10.32993050 6.59727595 6 -9.71994733 -11.24997365 6.68074900 1 -9.88292551 -12.80119319 8.03281911 1 -10.99826711 -9.74202663 7.26893614 1 -10.32699560 -11.93553767 4.83275323 1 -5.70904648 -11.81100603 6.00204608 1 -6.37695757 -9.62586965 8.42749743 8 -2.72792362 -7.86598720 5.56706849 1 -6.40172972 -4.03235106 2.75071192 1 -5.01066624 -6.09591660 0.61473866 1 -0.65444542 -4.77476237 2.32924843 1 -2.13196139 -2.44516119 4.09622379 8 -3.71141996 -1.92672611 -1.61606059 1 0.05783316 1.00891857 -1.73521891 1 -0.44047158 1.53566401 1.54652364 1 1.72515094 -0.79415528 0.58858388 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.670921D+00 0.170531D+01 0.568831D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.670921D+00 0.170531D+01 0.568831D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.949401D+02 0.140687D+02 0.156535D+02 aniso 0.424862D+02 0.629580D+01 0.700502D+01 xx 0.980662D+02 0.145319D+02 0.161689D+02 yx 0.172666D+02 0.255865D+01 0.284689D+01 yy 0.966847D+02 0.143272D+02 0.159412D+02 zx -0.192435D+01 -0.285159D+00 -0.317282D+00 zy -0.167804D+02 -0.248660D+01 -0.276671D+01 zz 0.900694D+02 0.133469D+02 0.148504D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H12O3\ESSELMAN\03-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H12O3 ethyl levulinate C1\\0,1\C,0.0057101532,0.085193 0299,0.003226364\C,0.0147746235,-0.0844868468,1.5078850009\C,1.3667727 043,0.0375882616,2.1888827354\C,1.285354733,0.0557125323,3.7078752364\ C,2.6403060841,-0.0657392832,4.3666621199\O,2.5637247198,0.2114278701, 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THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 1 hours 0 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.1 seconds. File lengths (MBytes): RWF= 222 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 13:39:38 2026.