Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385123/Gau-204903.inp" -scrdir="/scratch/webmo-1704971/385123/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 204904. 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 16-May-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; ----------------------------------- C9H9O3(-1) 2-(p-tolyloxy)acetate C1 ----------------------------------- Symbolic Z-matrix: Charge = -1 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 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 O 12 B13 11 A12 10 D11 0 H 11 B14 12 A13 13 D12 0 H 11 B15 12 A14 13 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 7 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.50958 B2 1.40185 B3 1.38244 B4 1.40685 B5 1.40035 B6 1.39566 B7 1.08637 B8 1.08049 B9 1.3411 B10 1.44316 B11 1.5602 B12 1.24194 B13 1.25451 B14 1.09584 B15 1.09292 B16 1.08334 B17 1.08662 B18 1.10349 B19 1.10729 B20 1.1074 A1 121.08132 A2 121.65177 A3 120.8494 A4 118.06855 A5 120.06043 A6 118.49173 A7 120.28595 A8 116.22625 A9 119.06066 A10 113.34082 A11 118.57976 A12 110.62626 A13 108.24697 A14 108.33444 A15 121.31255 A16 119.40255 A17 110.75255 A18 111.68886 A19 111.52361 D1 179.24315 D2 0.00163 D3 0.13078 D4 -0.13109 D5 179.82956 D6 179.86891 D7 -179.98789 D8 179.99994 D9 -179.87239 D10 -0.27745 D11 179.83985 D12 -121.35781 D13 121.08436 D14 179.78471 D15 179.66217 D16 171.29833 D17 -68.78864 D18 51.16721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,19) 1.1035 estimate D2E/DX2 ! ! R3 R(1,20) 1.1073 estimate D2E/DX2 ! ! R4 R(1,21) 1.1074 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,7) 1.3905 estimate D2E/DX2 ! ! R7 R(3,4) 1.3824 estimate D2E/DX2 ! ! R8 R(3,18) 1.0866 estimate D2E/DX2 ! ! R9 R(4,5) 1.4069 estimate D2E/DX2 ! ! R10 R(4,17) 1.0833 estimate D2E/DX2 ! ! R11 R(5,6) 1.4004 estimate D2E/DX2 ! ! R12 R(5,10) 1.3411 estimate D2E/DX2 ! ! R13 R(6,7) 1.3957 estimate D2E/DX2 ! ! R14 R(6,9) 1.0805 estimate D2E/DX2 ! ! R15 R(7,8) 1.0864 estimate D2E/DX2 ! ! R16 R(10,11) 1.4432 estimate D2E/DX2 ! ! R17 R(11,12) 1.5602 estimate D2E/DX2 ! ! R18 R(11,15) 1.0958 estimate D2E/DX2 ! ! R19 R(11,16) 1.0929 estimate D2E/DX2 ! ! R20 R(12,13) 1.2419 estimate D2E/DX2 ! ! R21 R(12,14) 1.2545 estimate D2E/DX2 ! ! A1 A(2,1,19) 110.7525 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.6889 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.5236 estimate D2E/DX2 ! ! A4 A(19,1,20) 107.5998 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.8592 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.2198 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.0813 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8052 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.1105 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6518 estimate D2E/DX2 ! ! A11 A(2,3,18) 119.4026 estimate D2E/DX2 ! ! A12 A(4,3,18) 118.9454 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8494 estimate D2E/DX2 ! ! A14 A(3,4,17) 121.3126 estimate D2E/DX2 ! ! A15 A(5,4,17) 117.8377 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.0685 estimate D2E/DX2 ! ! A17 A(4,5,10) 116.2263 estimate D2E/DX2 ! ! A18 A(6,5,10) 125.7051 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0604 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2859 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6536 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.2591 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.2489 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.4917 estimate D2E/DX2 ! ! A25 A(5,10,11) 119.0607 estimate D2E/DX2 ! ! A26 A(10,11,12) 113.3408 estimate D2E/DX2 ! ! A27 A(10,11,15) 109.0324 estimate D2E/DX2 ! ! A28 A(10,11,16) 109.2058 estimate D2E/DX2 ! ! A29 A(12,11,15) 108.247 estimate D2E/DX2 ! ! A30 A(12,11,16) 108.3344 estimate D2E/DX2 ! ! A31 A(15,11,16) 108.5772 estimate D2E/DX2 ! ! A32 A(11,12,13) 118.5798 estimate D2E/DX2 ! ! A33 A(11,12,14) 110.6263 estimate D2E/DX2 ! ! A34 A(13,12,14) 130.7938 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 171.2983 estimate D2E/DX2 ! ! D2 D(19,1,2,7) -9.3572 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -68.7886 estimate D2E/DX2 ! ! D4 D(20,1,2,7) 110.5558 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 51.1672 estimate D2E/DX2 ! ! D6 D(21,1,2,7) -129.4883 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.2431 estimate D2E/DX2 ! ! D8 D(1,2,3,18) -0.9637 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.131 estimate D2E/DX2 ! ! D10 D(7,2,3,18) 179.6622 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.2389 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.9328 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.1304 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.6979 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0016 estimate D2E/DX2 ! ! D16 D(2,3,4,17) 179.7847 estimate D2E/DX2 ! ! D17 D(18,3,4,5) -179.7924 estimate D2E/DX2 ! ! D18 D(18,3,4,17) -0.0094 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1308 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.9879 estimate D2E/DX2 ! ! D21 D(17,4,5,6) -179.6596 estimate D2E/DX2 ! ! D22 D(17,4,5,10) 0.2217 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1311 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.8689 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 179.9999 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -0.129 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 179.8296 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -0.1704 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -179.8724 estimate D2E/DX2 ! ! D34 D(5,10,11,15) -59.2354 estimate D2E/DX2 ! ! D35 D(5,10,11,16) 59.2564 estimate D2E/DX2 ! ! D36 D(10,11,12,13) -0.2775 estimate D2E/DX2 ! ! D37 D(10,11,12,14) 179.8398 estimate D2E/DX2 ! ! D38 D(15,11,12,13) -121.3578 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 58.7595 estimate D2E/DX2 ! ! D40 D(16,11,12,13) 121.0844 estimate D2E/DX2 ! ! D41 D(16,11,12,14) -58.7983 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= 106 maximum allowed number of steps= 126. 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 1.509584 3 6 0 1.200597 0.000000 2.233297 4 6 0 1.214414 0.015545 3.615577 5 6 0 0.013904 0.031994 4.348884 6 6 0 -1.192556 0.029324 3.637940 7 6 0 -1.181623 0.013520 2.242417 8 1 0 -2.132328 0.008965 1.716738 9 1 0 -2.135685 0.039462 4.165064 10 8 0 0.135352 0.046533 5.684395 11 6 0 -1.057432 0.063839 6.496605 12 6 0 -0.761971 0.082662 8.028462 13 8 0 0.421355 0.075983 8.405421 14 8 0 -1.831087 0.100497 8.684555 15 1 0 -1.645112 0.955160 6.249530 16 1 0 -1.657492 -0.821842 6.273073 17 1 0 2.145489 0.011983 4.169392 18 1 0 2.146126 -0.015922 1.698066 19 1 0 -1.020019 -0.156115 -0.391003 20 1 0 0.372266 0.959194 -0.409217 21 1 0 0.645975 -0.802490 -0.406290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509584 0.000000 3 C 2.535557 1.401854 0.000000 4 C 3.814110 2.431100 1.382436 0.000000 5 C 4.349024 2.839514 2.425896 1.406853 0.000000 6 C 3.828532 2.439866 2.775079 2.407113 1.400355 7 C 2.534729 1.390489 2.382276 2.761624 2.422154 8 H 2.737534 2.142385 3.372729 3.847897 3.396326 9 H 4.680861 3.407973 3.855393 3.394947 2.157446 10 O 5.686197 4.177264 3.612062 2.333526 1.341101 11 C 6.582409 5.098295 4.824787 3.669324 2.400308 12 C 8.064964 6.563780 6.119024 4.835717 3.760831 13 O 8.416319 6.909116 6.221584 4.855430 4.077186 14 O 8.876062 7.405619 7.128811 5.914122 4.712402 15 H 6.532637 5.107427 5.014033 3.999685 2.686452 16 H 6.540194 5.110140 5.016362 4.001417 2.687955 17 H 4.689040 3.417287 2.154398 1.083340 2.139223 18 H 2.736702 2.154446 1.086623 2.132117 3.402279 19 H 1.103492 2.162647 3.441288 4.590734 4.854988 20 H 1.107291 2.177253 2.930711 4.218845 4.860828 21 H 1.107404 2.175280 2.814074 4.143394 4.869040 6 7 8 9 10 6 C 0.000000 7 C 1.395655 0.000000 8 H 2.138831 1.086369 0.000000 9 H 1.080488 2.146504 2.448518 0.000000 10 O 2.439594 3.685476 4.570129 2.732403 0.000000 11 C 2.862065 4.256298 4.899544 2.568911 1.443162 12 C 4.411909 5.801656 6.459192 4.100585 2.510208 13 O 5.033465 6.368364 7.159907 4.951809 2.736174 14 O 5.087348 6.475378 6.974926 4.530155 3.587584 15 H 2.807559 4.142278 4.656057 2.328983 2.077266 16 H 2.807948 4.143726 4.655737 2.326846 2.077235 17 H 3.380131 3.844856 4.931048 4.281264 2.517355 18 H 3.861600 3.372106 4.278567 4.941968 4.465191 19 H 4.036897 2.643821 2.388945 4.694753 6.187602 20 H 4.437658 3.215592 3.419885 5.297147 6.166132 21 H 4.519723 3.319884 3.589522 5.416990 6.170738 11 12 13 14 15 11 C 0.000000 12 C 1.560205 0.000000 13 O 2.414651 1.241936 0.000000 14 O 2.320994 1.254506 2.269805 0.000000 15 H 1.095841 2.169283 3.113054 2.587350 0.000000 16 H 1.092917 2.168289 3.110403 2.587681 1.777201 17 H 3.959458 4.832260 4.573912 6.017282 4.425518 18 H 5.770192 6.967113 6.926174 8.040075 6.002692 19 H 6.891221 8.426803 8.916755 9.115341 6.761831 20 H 7.108873 8.558577 8.858912 9.396213 6.957639 21 H 7.162546 8.597142 8.858240 9.465446 7.255229 16 17 18 19 20 16 H 0.000000 17 H 4.425313 0.000000 18 H 6.003974 2.471484 0.000000 19 H 6.727516 5.553909 3.795832 0.000000 20 H 7.207288 5.000520 2.921998 1.784013 0.000000 21 H 7.065424 4.883521 2.701381 1.787056 1.782822 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572354 -0.304638 0.012282 2 6 0 -3.075012 -0.113468 -0.003924 3 6 0 -2.509117 1.169090 -0.002710 4 6 0 -1.139614 1.357749 -0.001902 5 6 0 -0.260124 0.259690 -0.002309 6 6 0 -0.812643 -1.027050 -0.006375 7 6 0 -2.198417 -1.192835 -0.007114 8 1 0 -2.599563 -2.202410 -0.013139 9 1 0 -0.170312 -1.895875 -0.008953 10 8 0 1.049355 0.549196 -0.001200 11 6 0 2.006140 -0.531211 -0.001540 12 6 0 3.488400 -0.044259 0.003048 13 8 0 3.712461 1.177297 0.001177 14 8 0 4.274688 -1.021770 0.005838 15 1 0 1.845782 -1.150842 0.887960 16 1 0 1.850094 -1.149366 -0.889235 17 1 0 -0.708169 2.351466 -0.004443 18 1 0 -3.159859 2.039305 -0.005809 19 1 0 -4.832902 -1.364995 -0.147255 20 1 0 -5.014245 0.006986 0.978572 21 1 0 -5.066411 0.289538 -0.780944 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5223183 0.3751288 0.3404833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.4714779555 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.99D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.82D-07 NBFU= 377 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -574.290938337 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0040 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02440 -18.88766 -18.88646 -10.12457 -10.09112 Alpha occ. eigenvalues -- -10.08277 -10.07943 -10.07639 -10.07606 -10.07305 Alpha occ. eigenvalues -- -10.06641 -10.06599 -0.94197 -0.85005 -0.76723 Alpha occ. eigenvalues -- -0.75780 -0.67439 -0.65075 -0.60337 -0.55967 Alpha occ. eigenvalues -- -0.51201 -0.47884 -0.41807 -0.38901 -0.36645 Alpha occ. eigenvalues -- -0.34586 -0.34296 -0.33589 -0.33464 -0.32342 Alpha occ. eigenvalues -- -0.30444 -0.27051 -0.26957 -0.26688 -0.24931 Alpha occ. eigenvalues -- -0.22887 -0.21951 -0.20351 -0.18778 -0.15865 Alpha occ. eigenvalues -- -0.11048 -0.07716 -0.06800 -0.06371 Alpha virt. eigenvalues -- 0.07601 0.08208 0.09361 0.09860 0.10108 Alpha virt. eigenvalues -- 0.12638 0.12837 0.13484 0.13746 0.15468 Alpha virt. eigenvalues -- 0.15955 0.16927 0.17207 0.17512 0.19145 Alpha virt. eigenvalues -- 0.19331 0.20377 0.20977 0.21385 0.21741 Alpha virt. eigenvalues -- 0.22545 0.22969 0.23198 0.23410 0.23837 Alpha virt. eigenvalues -- 0.23982 0.25174 0.26077 0.26457 0.26639 Alpha virt. eigenvalues -- 0.27048 0.27633 0.28402 0.29433 0.29707 Alpha virt. eigenvalues -- 0.30184 0.30442 0.30721 0.31158 0.31505 Alpha virt. eigenvalues -- 0.32566 0.33085 0.33523 0.35599 0.35718 Alpha virt. eigenvalues -- 0.35868 0.37087 0.37330 0.37979 0.38866 Alpha virt. eigenvalues -- 0.39502 0.39848 0.41691 0.41960 0.42123 Alpha virt. eigenvalues -- 0.43049 0.44034 0.44548 0.45353 0.45458 Alpha virt. eigenvalues -- 0.47010 0.48188 0.48638 0.49503 0.49964 Alpha virt. eigenvalues -- 0.50790 0.52072 0.53229 0.55127 0.56552 Alpha virt. eigenvalues -- 0.57848 0.59604 0.61053 0.61485 0.61582 Alpha virt. eigenvalues -- 0.61900 0.62322 0.62773 0.63361 0.64824 Alpha virt. eigenvalues -- 0.65348 0.66681 0.68654 0.68949 0.69433 Alpha virt. eigenvalues -- 0.70781 0.71164 0.71557 0.72663 0.73314 Alpha virt. eigenvalues -- 0.73628 0.75915 0.75949 0.76741 0.78023 Alpha virt. eigenvalues -- 0.78720 0.79427 0.80622 0.81923 0.82287 Alpha virt. eigenvalues -- 0.82581 0.83904 0.84934 0.85917 0.87260 Alpha virt. eigenvalues -- 0.87732 0.88500 0.89344 0.90801 0.92673 Alpha virt. eigenvalues -- 0.93582 0.93943 0.95130 0.96126 0.97053 Alpha virt. eigenvalues -- 0.97403 0.98697 1.00547 1.01770 1.04069 Alpha virt. eigenvalues -- 1.05610 1.06497 1.06977 1.09498 1.10272 Alpha virt. eigenvalues -- 1.12943 1.15367 1.16945 1.17501 1.20022 Alpha virt. eigenvalues -- 1.21129 1.23791 1.24171 1.24358 1.26989 Alpha virt. eigenvalues -- 1.28093 1.29297 1.30235 1.30621 1.32063 Alpha virt. eigenvalues -- 1.33587 1.34770 1.36080 1.36344 1.36727 Alpha virt. eigenvalues -- 1.39088 1.39709 1.40036 1.43076 1.44493 Alpha virt. eigenvalues -- 1.44835 1.44913 1.46021 1.46976 1.48466 Alpha virt. eigenvalues -- 1.50266 1.51669 1.54353 1.54926 1.58252 Alpha virt. eigenvalues -- 1.63405 1.64095 1.65224 1.70262 1.72733 Alpha virt. eigenvalues -- 1.73391 1.73604 1.74377 1.75123 1.75876 Alpha virt. eigenvalues -- 1.79594 1.81000 1.84172 1.84242 1.87947 Alpha virt. eigenvalues -- 1.88217 1.88398 1.89043 1.90739 1.93990 Alpha virt. eigenvalues -- 1.94975 1.95648 1.99033 2.02708 2.03727 Alpha virt. eigenvalues -- 2.06180 2.08917 2.10263 2.19100 2.20023 Alpha virt. eigenvalues -- 2.25818 2.26409 2.27908 2.30907 2.32312 Alpha virt. eigenvalues -- 2.34435 2.36114 2.40285 2.41843 2.42750 Alpha virt. eigenvalues -- 2.45589 2.45977 2.48539 2.53707 2.58594 Alpha virt. eigenvalues -- 2.60746 2.61578 2.62320 2.68468 2.72226 Alpha virt. eigenvalues -- 2.73820 2.75623 2.76261 2.78224 2.80796 Alpha virt. eigenvalues -- 2.81871 2.84876 2.86771 2.87266 2.88893 Alpha virt. eigenvalues -- 2.90908 2.91993 2.94152 2.96385 2.96923 Alpha virt. eigenvalues -- 2.99191 3.00148 3.07703 3.08242 3.11525 Alpha virt. eigenvalues -- 3.15705 3.18374 3.19086 3.21483 3.23707 Alpha virt. eigenvalues -- 3.24472 3.27145 3.28561 3.32289 3.33740 Alpha virt. eigenvalues -- 3.38743 3.41321 3.41603 3.42588 3.44413 Alpha virt. eigenvalues -- 3.46591 3.47003 3.47854 3.52452 3.53025 Alpha virt. eigenvalues -- 3.54227 3.55566 3.56909 3.57702 3.58790 Alpha virt. eigenvalues -- 3.59762 3.62940 3.63230 3.63610 3.67208 Alpha virt. eigenvalues -- 3.69023 3.69899 3.71528 3.72402 3.74253 Alpha virt. eigenvalues -- 3.74479 3.75405 3.76594 3.81547 3.82044 Alpha virt. eigenvalues -- 3.84482 3.87912 3.89406 3.91488 3.92451 Alpha virt. eigenvalues -- 3.94172 3.95679 4.01646 4.05617 4.07652 Alpha virt. eigenvalues -- 4.08995 4.12304 4.16411 4.19174 4.22763 Alpha virt. eigenvalues -- 4.26086 4.27118 4.29506 4.34553 4.40431 Alpha virt. eigenvalues -- 4.44277 4.58745 4.65542 4.77564 4.91882 Alpha virt. eigenvalues -- 4.97630 5.18249 5.24741 5.27028 5.37039 Alpha virt. eigenvalues -- 5.40985 5.44664 5.63573 5.94506 6.14596 Alpha virt. eigenvalues -- 6.31692 6.97417 7.02684 7.07166 7.08951 Alpha virt. eigenvalues -- 7.12529 7.17698 7.22978 7.23582 7.34812 Alpha virt. eigenvalues -- 7.35296 7.43831 7.45149 7.53047 7.61102 Alpha virt. eigenvalues -- 7.70268 23.79383 24.02279 24.11521 24.12744 Alpha virt. eigenvalues -- 24.18133 24.22209 24.25809 24.30631 24.35628 Alpha virt. eigenvalues -- 50.17209 50.20649 50.23335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.666666 -0.208395 -0.339245 0.325502 -0.155579 0.017513 2 C -0.208395 6.158678 0.007974 0.837317 -0.985813 -0.578136 3 C -0.339245 0.007974 7.842679 -1.926318 0.226843 -0.054562 4 C 0.325502 0.837317 -1.926318 14.438961 -0.489571 -4.310310 5 C -0.155579 -0.985813 0.226843 -0.489571 9.324805 -0.428085 6 C 0.017513 -0.578136 -0.054562 -4.310310 -0.428085 8.950217 7 C -0.081691 0.718688 -0.157570 -1.395972 -1.183854 1.577920 8 H -0.002259 -0.090967 0.027914 -0.025328 0.007269 0.002247 9 H 0.006886 0.025797 -0.015019 0.051829 -0.035759 0.390213 10 O 0.005619 -0.003838 -0.052405 -0.748394 0.531383 0.252722 11 C -0.046494 -0.206910 0.419476 -0.941750 -0.432492 0.227033 12 C -0.006353 -0.043215 0.088394 -0.183110 -0.448744 0.071136 13 O -0.000101 -0.002839 0.003742 -0.094161 -0.037804 0.074760 14 O 0.000040 0.001894 -0.002557 0.005408 0.059536 0.012547 15 H -0.000398 -0.001242 0.001684 -0.046570 -0.113133 0.084924 16 H -0.000337 -0.000215 -0.000606 -0.042290 -0.111166 0.086722 17 H 0.002952 0.026139 -0.164184 0.434549 -0.005553 0.050440 18 H 0.008241 -0.058154 0.384252 -0.015129 -0.011553 -0.004200 19 H 0.453255 -0.104432 -0.002531 0.005670 -0.000812 0.003130 20 H 0.377311 -0.015639 -0.022035 -0.009258 0.002777 0.005340 21 H 0.444115 -0.059455 -0.029454 0.001895 -0.005142 0.000714 7 8 9 10 11 12 1 C -0.081691 -0.002259 0.006886 0.005619 -0.046494 -0.006353 2 C 0.718688 -0.090967 0.025797 -0.003838 -0.206910 -0.043215 3 C -0.157570 0.027914 -0.015019 -0.052405 0.419476 0.088394 4 C -1.395972 -0.025328 0.051829 -0.748394 -0.941750 -0.183110 5 C -1.183854 0.007269 -0.035759 0.531383 -0.432492 -0.448744 6 C 1.577920 0.002247 0.390213 0.252722 0.227033 0.071136 7 C 6.186120 0.398264 -0.049968 0.009384 0.178762 0.068377 8 H 0.398264 0.628500 -0.007098 -0.000286 0.000909 -0.000098 9 H -0.049968 -0.007098 0.576195 -0.005160 -0.021756 -0.009584 10 O 0.009384 -0.000286 -0.005160 8.450884 0.174940 -0.189865 11 C 0.178762 0.000909 -0.021756 0.174940 5.967533 0.055221 12 C 0.068377 -0.000098 -0.009584 -0.189865 0.055221 5.368448 13 O 0.008581 0.000001 0.000022 0.017023 -0.026175 0.478162 14 O -0.000774 0.000003 0.000446 0.008370 0.014696 0.230383 15 H 0.025615 0.000065 -0.001382 -0.036776 0.403858 0.023802 16 H 0.023579 0.000057 -0.001290 -0.036394 0.402295 0.020041 17 H 0.005444 0.000118 -0.000451 0.003342 -0.005078 -0.003349 18 H 0.017633 -0.000585 0.000121 -0.000680 -0.000621 0.000051 19 H 0.009641 0.005617 -0.000079 -0.000007 -0.000110 -0.000004 20 H 0.009132 0.000307 0.000016 -0.000009 -0.000017 -0.000000 21 H 0.003462 -0.000017 0.000021 -0.000006 -0.000151 -0.000004 13 14 15 16 17 18 1 C -0.000101 0.000040 -0.000398 -0.000337 0.002952 0.008241 2 C -0.002839 0.001894 -0.001242 -0.000215 0.026139 -0.058154 3 C 0.003742 -0.002557 0.001684 -0.000606 -0.164184 0.384252 4 C -0.094161 0.005408 -0.046570 -0.042290 0.434549 -0.015129 5 C -0.037804 0.059536 -0.113133 -0.111166 -0.005553 -0.011553 6 C 0.074760 0.012547 0.084924 0.086722 0.050440 -0.004200 7 C 0.008581 -0.000774 0.025615 0.023579 0.005444 0.017633 8 H 0.000001 0.000003 0.000065 0.000057 0.000118 -0.000585 9 H 0.000022 0.000446 -0.001382 -0.001290 -0.000451 0.000121 10 O 0.017023 0.008370 -0.036776 -0.036394 0.003342 -0.000680 11 C -0.026175 0.014696 0.403858 0.402295 -0.005078 -0.000621 12 C 0.478162 0.230383 0.023802 0.020041 -0.003349 0.000051 13 O 8.287796 -0.079869 -0.001581 -0.001604 -0.000152 0.000002 14 O -0.079869 8.379743 0.003322 0.003472 0.000004 0.000000 15 H -0.001581 0.003322 0.619586 -0.060351 0.000124 -0.000001 16 H -0.001604 0.003472 -0.060351 0.619473 0.000122 -0.000001 17 H -0.000152 0.000004 0.000124 0.000122 0.576879 -0.007753 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.007753 0.626512 19 H 0.000000 0.000000 -0.000000 0.000001 0.000022 -0.000130 20 H -0.000000 0.000000 0.000001 -0.000000 -0.000002 0.001380 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000020 0.002165 19 20 21 1 C 0.453255 0.377311 0.444115 2 C -0.104432 -0.015639 -0.059455 3 C -0.002531 -0.022035 -0.029454 4 C 0.005670 -0.009258 0.001895 5 C -0.000812 0.002777 -0.005142 6 C 0.003130 0.005340 0.000714 7 C 0.009641 0.009132 0.003462 8 H 0.005617 0.000307 -0.000017 9 H -0.000079 0.000016 0.000021 10 O -0.000007 -0.000009 -0.000006 11 C -0.000110 -0.000017 -0.000151 12 C -0.000004 -0.000000 -0.000004 13 O 0.000000 -0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H -0.000000 0.000001 -0.000000 16 H 0.000001 -0.000000 0.000000 17 H 0.000022 -0.000002 -0.000020 18 H -0.000130 0.001380 0.002165 19 H 0.585324 -0.031304 -0.027373 20 H -0.031304 0.608676 -0.045771 21 H -0.027373 -0.045771 0.601713 Mulliken charges: 1 1 C -0.467248 2 C 0.582764 3 C -0.236469 4 C 0.127031 5 C 0.292448 6 C -0.432287 7 C -0.370773 8 H 0.055369 9 H 0.096001 10 O -0.379846 11 C -0.163167 12 C 0.480311 13 O -0.625803 14 O -0.636665 15 H 0.098456 16 H 0.098490 17 H 0.086408 18 H 0.058451 19 H 0.104123 20 H 0.119096 21 H 0.113310 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130720 2 C 0.582764 3 C -0.178017 4 C 0.213439 5 C 0.292448 6 C -0.336286 7 C -0.315404 10 O -0.379846 11 C 0.033779 12 C 0.480311 13 O -0.625803 14 O -0.636665 Electronic spatial extent (au): = 3108.1242 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6819 Y= -1.2410 Z= -0.0109 Tot= 15.7309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.0727 YY= -79.7082 ZZ= -75.3996 XY= -1.5753 XZ= -0.1032 YZ= 0.0219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6792 YY= 22.6853 ZZ= 26.9939 XY= -1.5753 XZ= -0.1032 YZ= 0.0219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.6563 YYY= 2.6713 ZZZ= 0.3298 XYY= -31.7958 XXY= 10.8347 XXZ= -0.4213 XZZ= 14.0066 YZZ= 0.7142 YYZ= -0.3328 XYZ= 0.1165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5227.0630 YYYY= -481.0043 ZZZZ= -101.4475 XXXY= 61.7198 XXXZ= -0.6108 YYYX= 3.0802 YYYZ= 0.3269 ZZZX= -1.4402 ZZZY= -0.1118 XXYY= -828.6729 XXZZ= -642.5468 YYZZ= -105.7474 XXYZ= 0.0186 YYXZ= 1.1725 ZZXY= -1.2872 N-N= 6.374714779555D+02 E-N=-2.630277805800D+03 KE= 5.720159121782D+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 0.000200098 -0.000537786 -0.005636033 2 6 0.000373916 0.000042728 -0.000117434 3 6 -0.000000449 -0.000111740 -0.000009126 4 6 -0.000034291 -0.000094035 0.000084995 5 6 0.000121967 0.000078427 0.000026765 6 6 -0.000039595 0.000166420 -0.000119358 7 6 -0.000086324 -0.000147466 0.000080200 8 1 -0.000011302 0.000083747 0.000002598 9 1 -0.000001403 -0.000091683 -0.000006270 10 8 -0.000047749 -0.000209007 -0.000015919 11 6 -0.000079063 0.001841701 -0.000026094 12 6 0.000007698 -0.000348826 0.000041443 13 8 -0.000017847 0.000110193 -0.000007651 14 8 0.000030323 0.000088797 -0.000023114 15 1 0.000417886 -0.000881688 0.000220550 16 1 -0.000332582 -0.000631921 -0.000218106 17 1 -0.000008556 0.000059967 -0.000005427 18 1 -0.000041090 0.000081921 -0.000002308 19 1 0.006775866 0.000988326 0.001565186 20 1 -0.002418518 -0.006378983 0.001968727 21 1 -0.004808986 0.005890906 0.002196378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775866 RMS 0.001781586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007879999 RMS 0.001315995 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00639 0.01121 0.01515 Eigenvalues --- 0.02052 0.02112 0.02125 0.02141 0.02170 Eigenvalues --- 0.02176 0.02187 0.02228 0.02471 0.05722 Eigenvalues --- 0.07061 0.07138 0.07244 0.11695 0.14138 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22154 0.22953 Eigenvalues --- 0.24000 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26802 0.31392 0.32876 0.32889 Eigenvalues --- 0.33299 0.34146 0.34478 0.35206 0.35236 Eigenvalues --- 0.35594 0.35935 0.39155 0.41777 0.41949 Eigenvalues --- 0.45386 0.45475 0.46727 0.48059 0.56959 Eigenvalues --- 0.81594 0.86289 RFO step: Lambda=-5.28957349D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00711992 RMS(Int)= 0.00013161 Iteration 2 RMS(Cart)= 0.00012128 RMS(Int)= 0.00008024 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85270 -0.00009 0.00000 -0.00030 -0.00030 2.85240 R2 2.08530 -0.00696 0.00000 -0.02086 -0.02086 2.06444 R3 2.09248 -0.00707 0.00000 -0.02145 -0.02145 2.07103 R4 2.09269 -0.00788 0.00000 -0.02393 -0.02393 2.06876 R5 2.64912 -0.00002 0.00000 -0.00003 -0.00003 2.64909 R6 2.62764 0.00006 0.00000 0.00013 0.00013 2.62778 R7 2.61243 0.00005 0.00000 0.00010 0.00010 2.61253 R8 2.05342 -0.00004 0.00000 -0.00010 -0.00010 2.05332 R9 2.65857 -0.00005 0.00000 -0.00012 -0.00012 2.65845 R10 2.04722 -0.00001 0.00000 -0.00003 -0.00003 2.04719 R11 2.64629 0.00006 0.00000 0.00014 0.00014 2.64643 R12 2.53431 -0.00003 0.00000 -0.00005 -0.00005 2.53426 R13 2.63741 -0.00010 0.00000 -0.00021 -0.00021 2.63720 R14 2.04183 -0.00000 0.00000 -0.00001 -0.00001 2.04182 R15 2.05294 0.00001 0.00000 0.00002 0.00002 2.05296 R16 2.72718 -0.00003 0.00000 -0.00007 -0.00007 2.72711 R17 2.94836 0.00001 0.00000 0.00005 0.00005 2.94841 R18 2.07084 -0.00099 0.00000 -0.00290 -0.00290 2.06794 R19 2.06531 0.00074 0.00000 0.00214 0.00214 2.06746 R20 2.34692 -0.00002 0.00000 -0.00002 -0.00002 2.34690 R21 2.37067 -0.00004 0.00000 -0.00005 -0.00005 2.37063 A1 1.93300 0.00107 0.00000 0.00694 0.00692 1.93992 A2 1.94934 0.00061 0.00000 0.00376 0.00375 1.95308 A3 1.94645 0.00067 0.00000 0.00394 0.00393 1.95038 A4 1.87797 -0.00082 0.00000 -0.00471 -0.00473 1.87324 A5 1.88250 -0.00092 0.00000 -0.00570 -0.00572 1.87678 A6 1.87134 -0.00076 0.00000 -0.00518 -0.00519 1.86615 A7 2.11327 0.00011 0.00000 0.00044 0.00044 2.11371 A8 2.12590 -0.00011 0.00000 -0.00046 -0.00046 2.12544 A9 2.04396 0.00000 0.00000 0.00001 0.00001 2.04397 A10 2.12322 0.00000 0.00000 0.00002 0.00002 2.12325 A11 2.08397 -0.00002 0.00000 -0.00015 -0.00015 2.08382 A12 2.07599 0.00002 0.00000 0.00013 0.00013 2.07612 A13 2.10922 -0.00001 0.00000 -0.00006 -0.00006 2.10916 A14 2.11730 0.00001 0.00000 0.00003 0.00003 2.11734 A15 2.05666 0.00001 0.00000 0.00003 0.00003 2.05668 A16 2.06068 0.00001 0.00000 0.00002 0.00002 2.06070 A17 2.02853 0.00002 0.00000 0.00007 0.00007 2.02860 A18 2.19397 -0.00002 0.00000 -0.00009 -0.00009 2.19388 A19 2.09545 0.00002 0.00000 0.00006 0.00006 2.09551 A20 2.09939 -0.00000 0.00000 0.00001 0.00001 2.09940 A21 2.08835 -0.00002 0.00000 -0.00007 -0.00008 2.08827 A22 2.13382 -0.00001 0.00000 -0.00006 -0.00006 2.13377 A23 2.08129 0.00001 0.00000 0.00009 0.00009 2.08137 A24 2.06807 -0.00000 0.00000 -0.00003 -0.00003 2.06804 A25 2.07800 0.00001 0.00000 0.00002 0.00002 2.07802 A26 1.97817 -0.00002 0.00000 -0.00002 -0.00002 1.97815 A27 1.90297 0.00012 0.00000 0.00167 0.00167 1.90464 A28 1.90600 -0.00014 0.00000 -0.00183 -0.00183 1.90417 A29 1.88927 0.00005 0.00000 0.00105 0.00105 1.89032 A30 1.89079 0.00002 0.00000 -0.00049 -0.00049 1.89030 A31 1.89503 -0.00004 0.00000 -0.00039 -0.00039 1.89464 A32 2.06961 0.00000 0.00000 0.00005 -0.00041 2.06920 A33 1.93079 -0.00000 0.00000 0.00002 -0.00043 1.93036 A34 2.28278 0.00000 0.00000 0.00005 -0.00041 2.28238 D1 2.98972 -0.00000 0.00000 0.00256 0.00256 2.99228 D2 -0.16331 -0.00001 0.00000 0.00201 0.00201 -0.16131 D3 -1.20059 0.00008 0.00000 0.00379 0.00379 -1.19680 D4 1.92956 0.00008 0.00000 0.00324 0.00324 1.93281 D5 0.89304 -0.00001 0.00000 0.00245 0.00245 0.89549 D6 -2.26000 -0.00002 0.00000 0.00191 0.00190 -2.25810 D7 3.12838 -0.00002 0.00000 -0.00077 -0.00077 3.12761 D8 -0.01682 0.00004 0.00000 0.00158 0.00158 -0.01524 D9 -0.00229 -0.00001 0.00000 -0.00024 -0.00024 -0.00253 D10 3.13570 0.00005 0.00000 0.00211 0.00211 3.13781 D11 -3.12831 0.00002 0.00000 0.00090 0.00090 -3.12741 D12 0.01628 -0.00002 0.00000 -0.00081 -0.00081 0.01547 D13 0.00228 0.00001 0.00000 0.00037 0.00037 0.00265 D14 -3.13632 -0.00003 0.00000 -0.00133 -0.00133 -3.13765 D15 0.00003 0.00000 0.00000 0.00013 0.00013 0.00016 D16 3.13784 0.00004 0.00000 0.00167 0.00167 3.13950 D17 -3.13797 -0.00005 0.00000 -0.00221 -0.00221 -3.14018 D18 -0.00016 -0.00002 0.00000 -0.00068 -0.00068 -0.00084 D19 0.00228 -0.00000 0.00000 -0.00013 -0.00013 0.00215 D20 -3.14138 -0.00002 0.00000 -0.00104 -0.00104 3.14076 D21 -3.13565 -0.00003 0.00000 -0.00162 -0.00162 -3.13727 D22 0.00387 -0.00005 0.00000 -0.00252 -0.00252 0.00134 D23 -0.00229 0.00000 0.00000 0.00025 0.00025 -0.00203 D24 3.13930 -0.00004 0.00000 -0.00177 -0.00177 3.13753 D25 3.14159 0.00003 0.00000 0.00126 0.00126 -3.14033 D26 0.00000 -0.00002 0.00000 -0.00077 -0.00077 -0.00077 D27 3.14159 0.00002 0.00000 0.00089 0.00089 -3.14071 D28 -0.00225 -0.00000 0.00000 -0.00010 -0.00010 -0.00235 D29 0.00000 -0.00001 0.00000 -0.00039 -0.00039 -0.00039 D30 3.13862 0.00003 0.00000 0.00130 0.00130 3.13992 D31 3.14159 0.00003 0.00000 0.00162 0.00162 -3.13997 D32 -0.00297 0.00007 0.00000 0.00331 0.00331 0.00034 D33 -3.13937 -0.00008 0.00000 -0.00192 -0.00192 -3.14128 D34 -1.03385 0.00006 0.00000 0.00059 0.00059 -1.03327 D35 1.03422 0.00000 0.00000 0.00003 0.00003 1.03425 D36 -0.00484 0.00019 0.00000 0.02861 0.02860 0.02376 D37 3.13880 0.00005 0.00000 -0.02145 -0.02145 3.11735 D38 -2.11809 0.00002 0.00000 0.02577 0.02576 -2.09233 D39 1.02555 -0.00012 0.00000 -0.02429 -0.02429 1.00126 D40 2.11332 0.00002 0.00000 0.02592 0.02592 2.13924 D41 -1.02622 -0.00012 0.00000 -0.02414 -0.02414 -1.05036 Item Value Threshold Converged? Maximum Force 0.007880 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.033731 0.001800 NO RMS Displacement 0.007117 0.001200 NO Predicted change in Energy=-2.658795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000515 0.001817 0.000345 2 6 0 0.000142 -0.000136 1.509769 3 6 0 1.200719 -0.001480 2.233481 4 6 0 1.214570 0.013175 3.615825 5 6 0 0.014095 0.029887 4.349062 6 6 0 -1.192411 0.028563 3.638050 7 6 0 -1.181545 0.013489 2.242629 8 1 0 -2.132294 0.011223 1.716991 9 1 0 -2.135556 0.037293 4.165163 10 8 0 0.135396 0.042251 5.684580 11 6 0 -1.057425 0.058573 6.496689 12 6 0 -0.762076 0.072114 8.028649 13 8 0 0.421269 0.093833 8.404943 14 8 0 -1.830988 0.114471 8.683904 15 1 0 -1.645577 0.948393 6.252135 16 1 0 -1.656937 -0.828108 6.270131 17 1 0 2.145636 0.010117 4.169629 18 1 0 2.146134 -0.015531 1.698105 19 1 0 -1.008271 -0.148901 -0.393564 20 1 0 0.371118 0.948757 -0.407425 21 1 0 0.634689 -0.791510 -0.406602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509425 0.000000 3 C 2.535719 1.401837 0.000000 4 C 3.814217 2.431148 1.382490 0.000000 5 C 4.348832 2.839486 2.425849 1.406789 0.000000 6 C 3.828084 2.439793 2.775030 2.407133 1.400428 7 C 2.534325 1.390559 2.382329 2.761708 2.422166 8 H 2.737050 2.142511 3.372818 3.847996 3.396342 9 H 4.680317 3.407891 3.855338 3.394951 2.157515 10 O 5.686003 4.177216 3.612051 2.333497 1.341072 11 C 6.582003 5.098163 4.824704 3.669251 2.400267 12 C 8.064650 6.563688 6.118983 4.835662 3.760796 13 O 8.415678 6.908661 6.221219 4.855047 4.076769 14 O 8.875107 7.405024 7.128299 5.913638 4.711936 15 H 6.533537 5.108633 5.015301 4.000651 2.686978 16 H 6.537791 5.108081 5.014384 3.999831 2.686821 17 H 4.689238 3.417323 2.154453 1.083325 2.139171 18 H 2.736931 2.154295 1.086570 2.132202 3.402238 19 H 1.092453 2.159099 3.435512 4.587209 4.854864 20 H 1.095939 2.171096 2.926701 4.215835 4.857568 21 H 1.094741 2.168271 2.813286 4.142909 4.865816 6 7 8 9 10 6 C 0.000000 7 C 1.395545 0.000000 8 H 2.138726 1.086381 0.000000 9 H 1.080484 2.146355 2.448314 0.000000 10 O 2.439579 3.685402 4.570027 2.732375 0.000000 11 C 2.861982 4.256109 4.899296 2.568819 1.443125 12 C 4.411853 5.801502 6.458966 4.100510 2.510181 13 O 5.033040 6.367855 7.159344 4.951392 2.735828 14 O 5.086826 6.474720 6.974190 4.529651 3.587175 15 H 2.808004 4.143128 4.656470 2.329299 2.077277 16 H 2.806691 4.141866 4.654194 2.325700 2.076741 17 H 3.380159 3.844928 4.931138 4.281280 2.517374 18 H 3.861504 3.372061 4.278553 4.941865 4.465242 19 H 4.039717 2.646868 2.396562 4.699727 6.187758 20 H 4.433650 3.210650 3.414555 5.293651 6.163591 21 H 4.513316 3.311367 3.579137 5.409455 6.168221 11 12 13 14 15 11 C 0.000000 12 C 1.560230 0.000000 13 O 2.414376 1.241924 0.000000 14 O 2.320653 1.254482 2.269561 0.000000 15 H 1.094308 2.168973 3.104305 2.577461 0.000000 16 H 1.094050 2.168770 3.118708 2.597124 1.776629 17 H 3.959439 4.832253 4.573656 6.016902 4.426114 18 H 5.770155 6.967149 6.925951 8.039638 6.003783 19 H 6.893552 8.428709 8.917187 9.118479 6.765762 20 H 7.106333 8.556868 8.853883 9.391356 6.958218 21 H 7.158304 8.593617 8.858482 9.462434 7.250217 16 17 18 19 20 16 H 0.000000 17 H 4.424284 0.000000 18 H 6.002253 2.471657 0.000000 19 H 6.729555 5.549337 3.787234 0.000000 20 H 7.201389 4.997938 2.917840 1.762884 0.000000 21 H 7.059153 4.885432 2.704884 1.764209 1.760114 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.571951 -0.305051 0.017184 2 6 0 -3.074886 -0.113269 -0.002353 3 6 0 -2.508984 1.169268 -0.003513 4 6 0 -1.139431 1.357951 -0.004867 5 6 0 -0.260030 0.259904 -0.005316 6 6 0 -0.812617 -1.026892 -0.007013 7 6 0 -2.198275 -1.192712 -0.005748 8 1 0 -2.599368 -2.202335 -0.008712 9 1 0 -0.170329 -1.895738 -0.011194 10 8 0 1.049453 0.549256 -0.007643 11 6 0 2.006112 -0.531212 -0.009345 12 6 0 3.488434 -0.044349 -0.011536 13 8 0 3.712204 1.176975 0.014288 14 8 0 4.274157 -1.021914 0.015511 15 1 0 1.849060 -1.150607 0.879020 16 1 0 1.846200 -1.149571 -0.897606 17 1 0 -0.707976 2.351647 -0.007696 18 1 0 -3.159822 2.039350 -0.004540 19 1 0 -4.837021 -1.353705 -0.136163 20 1 0 -5.011632 0.006610 0.971453 21 1 0 -5.065863 0.277982 -0.766769 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5238860 0.3751838 0.3405304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6193135568 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.99D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.82D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000086 -0.000012 0.000012 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) = -574.291053665 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000090953 -0.000018396 -0.000288556 2 6 0.000107998 0.000040527 -0.000003934 3 6 -0.000069119 0.000022458 -0.000105391 4 6 -0.000045269 0.000008873 0.000073675 5 6 0.000078371 -0.000073604 -0.000016322 6 6 -0.000030970 0.000035495 -0.000037225 7 6 -0.000036182 -0.000023925 0.000024935 8 1 0.000001523 0.000023995 0.000000934 9 1 0.000000162 -0.000015720 0.000006988 10 8 -0.000008571 -0.000131378 0.000015522 11 6 -0.000010506 -0.001892933 -0.000012328 12 6 0.000045241 0.007936208 -0.000251309 13 8 0.000081427 -0.002767535 0.000117418 14 8 -0.000110826 -0.002909320 0.000161860 15 1 0.000250649 -0.000109412 0.000368364 16 1 -0.000259354 -0.000108606 -0.000374421 17 1 0.000000778 0.000010457 -0.000001791 18 1 0.000007019 0.000003524 -0.000003501 19 1 -0.000035433 0.000002821 0.000077144 20 1 -0.000016141 0.000006807 0.000145352 21 1 -0.000041749 -0.000040335 0.000102585 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936208 RMS 0.001150930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173863 RMS 0.000518377 Search for a local minimum. Step number 2 out of a maximum of 106 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= -1.15D-04 DEPred=-2.66D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00508 0.00648 0.01121 0.01515 Eigenvalues --- 0.02053 0.02113 0.02126 0.02142 0.02170 Eigenvalues --- 0.02179 0.02187 0.02229 0.02471 0.05748 Eigenvalues --- 0.07018 0.07072 0.07242 0.11696 0.13977 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.22000 0.22152 0.22953 Eigenvalues --- 0.23999 0.24292 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25120 0.26805 0.31393 0.32883 Eigenvalues --- 0.33179 0.34167 0.34503 0.35206 0.35236 Eigenvalues --- 0.35594 0.35935 0.39155 0.41777 0.41950 Eigenvalues --- 0.45387 0.45475 0.46727 0.48060 0.56959 Eigenvalues --- 0.81596 0.86290 RFO step: Lambda=-2.67013353D-03 EMin= 2.29003203D-03 Quartic linear search produced a step of -0.36024. Iteration 1 RMS(Cart)= 0.05489596 RMS(Int)= 0.01281957 Iteration 2 RMS(Cart)= 0.01462148 RMS(Int)= 0.00649210 Iteration 3 RMS(Cart)= 0.00047629 RMS(Int)= 0.00647438 Iteration 4 RMS(Cart)= 0.00001385 RMS(Int)= 0.00647437 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00647437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 -0.00004 0.00011 -0.00171 -0.00160 2.85080 R2 2.06444 0.00000 0.00752 -0.11354 -0.10603 1.95841 R3 2.07103 -0.00005 0.00773 -0.11687 -0.10914 1.96188 R4 2.06876 -0.00003 0.00862 -0.13032 -0.12169 1.94707 R5 2.64909 -0.00008 0.00001 -0.00030 -0.00029 2.64880 R6 2.62778 0.00004 -0.00005 0.00078 0.00073 2.62851 R7 2.61253 0.00006 -0.00004 0.00064 0.00061 2.61314 R8 2.05332 0.00001 0.00004 -0.00054 -0.00050 2.05282 R9 2.65845 -0.00004 0.00004 -0.00072 -0.00067 2.65777 R10 2.04719 -0.00000 0.00001 -0.00016 -0.00015 2.04704 R11 2.64643 0.00003 -0.00005 0.00081 0.00076 2.64718 R12 2.53426 0.00002 0.00002 -0.00026 -0.00025 2.53401 R13 2.63720 -0.00001 0.00008 -0.00115 -0.00108 2.63612 R14 2.04182 0.00000 0.00000 -0.00003 -0.00003 2.04179 R15 2.05296 -0.00000 -0.00001 0.00012 0.00012 2.05308 R16 2.72711 0.00001 0.00003 -0.00037 -0.00034 2.72677 R17 2.94841 0.00005 -0.00002 0.00039 0.00037 2.94878 R18 2.06794 -0.00031 0.00104 -0.01642 -0.01537 2.05257 R19 2.06746 0.00031 -0.00077 0.01229 0.01152 2.07898 R20 2.34690 0.00006 0.00001 -0.00007 -0.00006 2.34683 R21 2.37063 0.00008 0.00002 -0.00018 -0.00016 2.37047 A1 1.93992 -0.00008 -0.00249 0.03687 0.03402 1.97394 A2 1.95308 -0.00015 -0.00135 0.01955 0.01795 1.97104 A3 1.95038 -0.00008 -0.00142 0.02088 0.01924 1.96963 A4 1.87324 0.00010 0.00170 -0.02527 -0.02391 1.84934 A5 1.87678 0.00008 0.00206 -0.03062 -0.02886 1.84793 A6 1.86615 0.00015 0.00187 -0.02724 -0.02547 1.84069 A7 2.11371 -0.00000 -0.00016 0.00240 0.00223 2.11594 A8 2.12544 -0.00000 0.00017 -0.00250 -0.00234 2.12310 A9 2.04397 0.00001 -0.00000 0.00008 0.00008 2.04406 A10 2.12325 -0.00000 -0.00001 0.00011 0.00009 2.12334 A11 2.08382 0.00000 0.00005 -0.00080 -0.00077 2.08305 A12 2.07612 0.00000 -0.00005 0.00070 0.00064 2.07675 A13 2.10916 0.00001 0.00002 -0.00028 -0.00026 2.10890 A14 2.11734 -0.00001 -0.00001 0.00015 0.00013 2.11747 A15 2.05668 -0.00000 -0.00001 0.00014 0.00012 2.05681 A16 2.06070 -0.00001 -0.00001 0.00007 0.00007 2.06077 A17 2.02860 0.00001 -0.00002 0.00041 0.00038 2.02898 A18 2.19388 -0.00001 0.00003 -0.00049 -0.00047 2.19341 A19 2.09551 -0.00000 -0.00002 0.00034 0.00031 2.09582 A20 2.09940 -0.00000 -0.00000 0.00003 0.00001 2.09941 A21 2.08827 0.00001 0.00003 -0.00038 -0.00037 2.08790 A22 2.13377 -0.00000 0.00002 -0.00032 -0.00030 2.13347 A23 2.08137 0.00000 -0.00003 0.00047 0.00043 2.08180 A24 2.06804 0.00000 0.00001 -0.00014 -0.00015 2.06790 A25 2.07802 0.00002 -0.00001 0.00016 0.00015 2.07818 A26 1.97815 0.00000 0.00001 -0.00012 -0.00013 1.97802 A27 1.90464 0.00021 -0.00060 0.00920 0.00859 1.91323 A28 1.90417 -0.00022 0.00066 -0.01011 -0.00945 1.89471 A29 1.89032 -0.00045 -0.00038 0.00277 0.00237 1.89269 A30 1.89030 0.00046 0.00018 0.00027 0.00044 1.89074 A31 1.89464 -0.00000 0.00014 -0.00210 -0.00195 1.89270 A32 2.06920 0.00013 0.00015 0.00776 -0.02623 2.04297 A33 1.93036 0.00015 0.00016 0.00764 -0.02686 1.90350 A34 2.28238 -0.00007 0.00015 0.00720 -0.03121 2.25116 D1 2.99228 0.00002 -0.00092 0.01096 0.01003 3.00230 D2 -0.16131 0.00002 -0.00072 0.00856 0.00782 -0.15349 D3 -1.19680 -0.00000 -0.00137 0.01738 0.01610 -1.18070 D4 1.93281 0.00000 -0.00117 0.01497 0.01389 1.94670 D5 0.89549 0.00003 -0.00088 0.01048 0.00952 0.90501 D6 -2.25810 0.00003 -0.00069 0.00807 0.00731 -2.25078 D7 3.12761 0.00001 0.00028 -0.00332 -0.00305 3.12456 D8 -0.01524 0.00001 -0.00057 0.00824 0.00766 -0.00757 D9 -0.00253 0.00001 0.00009 -0.00101 -0.00092 -0.00345 D10 3.13781 0.00001 -0.00076 0.01055 0.00979 -3.13559 D11 -3.12741 -0.00002 -0.00032 0.00383 0.00351 -3.12390 D12 0.01547 -0.00002 0.00029 -0.00458 -0.00429 0.01118 D13 0.00265 -0.00001 -0.00013 0.00154 0.00140 0.00405 D14 -3.13765 -0.00001 0.00048 -0.00688 -0.00640 3.13914 D15 0.00016 0.00001 -0.00005 0.00081 0.00076 0.00092 D16 3.13950 0.00001 -0.00060 0.00834 0.00774 -3.13594 D17 -3.14018 0.00001 0.00080 -0.01070 -0.00991 3.13309 D18 -0.00084 0.00001 0.00024 -0.00317 -0.00293 -0.00377 D19 0.00215 -0.00002 0.00005 -0.00105 -0.00101 0.00115 D20 3.14076 0.00001 0.00037 -0.00488 -0.00450 3.13626 D21 -3.13727 -0.00002 0.00058 -0.00833 -0.00775 3.13817 D22 0.00134 0.00001 0.00091 -0.01215 -0.01125 -0.00990 D23 -0.00203 0.00001 -0.00009 0.00155 0.00146 -0.00058 D24 3.13753 0.00001 0.00064 -0.00854 -0.00790 3.12964 D25 -3.14033 -0.00001 -0.00045 0.00577 0.00532 -3.13502 D26 -0.00077 -0.00002 0.00028 -0.00431 -0.00404 -0.00480 D27 -3.14071 -0.00001 -0.00032 0.00415 0.00383 -3.13688 D28 -0.00235 0.00002 0.00004 -0.00000 0.00003 -0.00232 D29 -0.00039 0.00000 0.00014 -0.00186 -0.00171 -0.00210 D30 3.13992 0.00000 -0.00047 0.00649 0.00602 -3.13724 D31 -3.13997 0.00001 -0.00058 0.00816 0.00758 -3.13239 D32 0.00034 0.00001 -0.00119 0.01651 0.01532 0.01566 D33 -3.14128 0.00029 0.00069 -0.00705 -0.00636 3.13554 D34 -1.03327 -0.00013 -0.00021 0.00291 0.00272 -1.03054 D35 1.03425 -0.00014 -0.00001 -0.00016 -0.00019 1.03406 D36 0.02376 -0.00194 -0.01030 -0.18508 -0.19005 -0.16629 D37 3.11735 0.00212 0.00773 0.24839 0.25079 -2.91505 D38 -2.09233 -0.00189 -0.00928 -0.19861 -0.20256 -2.29489 D39 1.00126 0.00217 0.00875 0.23486 0.23828 1.23953 D40 2.13924 -0.00189 -0.00934 -0.19778 -0.20179 1.93745 D41 -1.05036 0.00217 0.00869 0.23569 0.23905 -0.81131 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.389322 0.001800 NO RMS Displacement 0.062934 0.001200 NO Predicted change in Energy=-1.604537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003595 -0.031668 0.004939 2 6 0 0.000608 -0.010420 1.513360 3 6 0 1.201138 -0.000475 2.236785 4 6 0 1.215311 0.039036 3.618960 5 6 0 0.015125 0.069733 4.351534 6 6 0 -1.191741 0.057677 3.640445 7 6 0 -1.181368 0.016957 2.246103 8 1 0 -2.132374 0.012636 1.720815 9 1 0 -2.134879 0.069197 4.167481 10 8 0 0.135814 0.100621 5.686677 11 6 0 -1.057105 0.127190 6.498052 12 6 0 -0.762042 0.152996 8.030110 13 8 0 0.414032 -0.034784 8.382073 14 8 0 -1.821538 -0.091549 8.655553 15 1 0 -1.649272 1.002558 6.247366 16 1 0 -1.652121 -0.770968 6.275360 17 1 0 2.146403 0.051762 4.172428 18 1 0 2.145894 -0.015391 1.700809 19 1 0 -0.948783 -0.169505 -0.397097 20 1 0 0.359058 0.846757 -0.413005 21 1 0 0.581609 -0.784070 -0.386258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508576 0.000000 3 C 2.536433 1.401683 0.000000 4 C 3.814692 2.431357 1.382812 0.000000 5 C 4.347818 2.839343 2.425637 1.406433 0.000000 6 C 3.825778 2.439431 2.774799 2.407220 1.400828 7 C 2.532258 1.390946 2.382588 2.762117 2.422235 8 H 2.734574 2.143171 3.373232 3.848460 3.396424 9 H 4.677532 3.407493 3.855055 3.394931 2.157868 10 O 5.684987 4.176983 3.612047 2.333358 1.340943 11 C 6.579941 5.097533 4.824350 3.668898 2.400108 12 C 8.063045 6.563259 6.118842 4.835406 3.760697 13 O 8.387538 6.881187 6.195585 4.830605 4.051580 14 O 8.839775 7.371412 7.095452 5.882752 4.682299 15 H 6.538025 5.114592 5.021521 4.005337 2.689714 16 H 6.525518 5.097705 5.004481 3.991833 2.680969 17 H 4.690140 3.417447 2.154755 1.083246 2.138866 18 H 2.737981 2.153465 1.086304 2.132663 3.402024 19 H 1.036346 2.139275 3.404125 4.566782 4.851376 20 H 1.038183 2.138719 2.906594 4.200276 4.839719 21 H 1.030343 2.131817 2.806812 4.137735 4.847325 6 7 8 9 10 6 C 0.000000 7 C 1.394975 0.000000 8 H 2.138176 1.086443 0.000000 9 H 1.080467 2.145601 2.447321 0.000000 10 O 2.439531 3.685040 4.569516 2.732213 0.000000 11 C 2.861621 4.255192 4.898093 2.568369 1.442945 12 C 4.411676 5.800782 6.457918 4.100195 2.510093 13 O 5.007005 6.340198 7.131535 4.926515 2.713098 14 O 5.056701 6.442254 6.942482 4.501867 3.561233 15 H 2.810369 4.147343 4.658648 2.330858 2.077112 16 H 2.800247 4.132474 4.646349 2.319932 2.074350 17 H 3.380273 3.845257 4.931518 4.281320 2.517500 18 H 3.861002 3.371804 4.278406 4.941320 4.465537 19 H 4.051220 2.659957 2.433026 4.722201 6.185598 20 H 4.411131 3.183133 3.384698 5.273061 6.149201 21 H 4.479693 3.267883 3.527067 5.370653 6.153207 11 12 13 14 15 11 C 0.000000 12 C 1.560426 0.000000 13 O 2.395834 1.241890 0.000000 14 O 2.299351 1.254398 2.252951 0.000000 15 H 1.086173 2.164972 3.144881 2.650680 0.000000 16 H 1.100147 2.173729 3.041250 2.481054 1.773749 17 H 3.959379 4.832288 4.552989 5.988614 4.429055 18 H 5.770015 6.967388 6.902102 8.007170 6.009217 19 H 6.902379 8.435443 8.885339 9.094957 6.783311 20 H 7.091262 8.545428 8.839317 9.374121 6.958319 21 H 7.135089 8.574307 8.801883 9.381314 7.223146 16 17 18 19 20 16 H 0.000000 17 H 4.419049 0.000000 18 H 5.993524 2.472531 0.000000 19 H 6.736329 5.523558 3.741922 0.000000 20 H 7.169107 4.985259 2.899015 1.656348 0.000000 21 H 7.026157 4.891709 2.719137 1.649214 1.646159 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.564603 -0.307231 -0.044479 2 6 0 -3.068766 -0.112214 -0.028856 3 6 0 -2.502991 1.170198 -0.023193 4 6 0 -1.133583 1.359167 0.011150 5 6 0 -0.254965 0.261347 0.040703 6 6 0 -0.807708 -1.025794 0.032891 7 6 0 -2.192295 -1.191956 -0.002649 8 1 0 -2.593071 -2.201775 -0.003756 9 1 0 -0.165560 -1.894666 0.043693 10 8 0 1.054286 0.550012 0.066457 11 6 0 2.010137 -0.530639 0.091578 12 6 0 3.492643 -0.044101 0.111286 13 8 0 3.692338 1.166711 -0.079357 14 8 0 4.246223 -1.016404 -0.134188 15 1 0 1.839467 -1.148199 0.968655 16 1 0 1.861337 -1.150644 -0.804958 17 1 0 -0.702304 2.352813 0.020584 18 1 0 -3.154225 2.039538 -0.037359 19 1 0 -4.844325 -1.295926 -0.179568 20 1 0 -5.021963 0.001205 0.835017 21 1 0 -5.029339 0.222445 -0.796190 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5267228 0.3772345 0.3425189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.2011268363 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 2.01D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.95D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000395 0.000052 0.000088 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) = -574.273120447 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0034 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 -0.002175001 0.004639374 0.038503154 2 6 -0.001269678 0.000043587 0.000452712 3 6 -0.000376852 0.000625538 -0.000523602 4 6 -0.000050427 0.000381914 -0.000077825 5 6 -0.000178589 -0.000450771 0.000082808 6 6 -0.000046923 -0.000621968 0.000327076 7 6 0.000247228 0.000427708 -0.000213099 8 1 0.000054373 -0.000289244 -0.000013144 9 1 0.000020353 0.000415084 0.000079657 10 8 0.000366964 0.002977732 -0.000334767 11 6 -0.000432434 0.007787029 -0.002771119 12 6 0.000574220 -0.064139122 -0.009482094 13 8 0.007099642 0.022182741 0.005224955 14 8 -0.007257472 0.023148587 0.008130486 15 1 -0.003584054 0.004638292 -0.004832447 16 1 0.003291807 0.003558735 0.004166237 17 1 0.000048973 -0.000294710 0.000025702 18 1 0.000256169 -0.000341168 -0.000010199 19 1 -0.041368188 -0.005594381 -0.011233987 20 1 0.015483799 0.038589317 -0.013175330 21 1 0.029296089 -0.037684274 -0.014325173 ------------------------------------------------------------------- Cartesian Forces: Max 0.064139122 RMS 0.014569284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049596758 RMS 0.009440962 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.79D-02 DEPred=-1.60D-03 R=-1.12D+01 Trust test=-1.12D+01 RLast= 5.84D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00639 0.01121 0.01515 0.02051 Eigenvalues --- 0.02111 0.02125 0.02141 0.02170 0.02176 Eigenvalues --- 0.02187 0.02228 0.02471 0.05685 0.06745 Eigenvalues --- 0.06802 0.07233 0.08271 0.11703 0.14539 Eigenvalues --- 0.15989 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16125 0.22000 0.22147 0.22953 Eigenvalues --- 0.23999 0.24872 0.24999 0.25000 0.25000 Eigenvalues --- 0.25002 0.26779 0.31390 0.32877 0.33167 Eigenvalues --- 0.34141 0.34481 0.35206 0.35236 0.35594 Eigenvalues --- 0.35935 0.36829 0.39158 0.41777 0.41952 Eigenvalues --- 0.45388 0.45475 0.46727 0.48062 0.56959 Eigenvalues --- 0.81701 0.86369 RFO step: Lambda=-1.38412449D-04 EMin= 2.32418757D-03 Quartic linear search produced a step of -0.93051. Iteration 1 RMS(Cart)= 0.05534241 RMS(Int)= 0.00759097 Iteration 2 RMS(Cart)= 0.00875525 RMS(Int)= 0.00092263 Iteration 3 RMS(Cart)= 0.00011130 RMS(Int)= 0.00091699 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00091699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85080 0.00023 0.00149 -0.00003 0.00147 2.85226 R2 1.95841 0.04283 0.09866 0.00826 0.10692 2.06533 R3 1.96188 0.04336 0.10156 0.00836 0.10991 2.07180 R4 1.94707 0.04960 0.11324 0.00962 0.12286 2.06993 R5 2.64880 -0.00035 0.00027 -0.00016 0.00011 2.64890 R6 2.62851 -0.00006 -0.00068 0.00004 -0.00064 2.62787 R7 2.61314 0.00011 -0.00057 0.00009 -0.00048 2.61266 R8 2.05282 0.00023 0.00047 0.00006 0.00052 2.05334 R9 2.65777 0.00011 0.00063 -0.00004 0.00059 2.65836 R10 2.04704 0.00005 0.00014 0.00001 0.00015 2.04719 R11 2.64718 -0.00006 -0.00070 0.00004 -0.00066 2.64652 R12 2.53401 0.00011 0.00023 0.00004 0.00027 2.53428 R13 2.63612 0.00042 0.00100 0.00005 0.00105 2.63717 R14 2.04179 0.00003 0.00003 0.00001 0.00004 2.04183 R15 2.05308 -0.00004 -0.00011 -0.00001 -0.00012 2.05296 R16 2.72677 0.00045 0.00032 0.00009 0.00041 2.72718 R17 2.94878 0.00357 -0.00035 0.00101 0.00066 2.94944 R18 2.05257 0.00681 0.01430 0.00076 0.01506 2.06763 R19 2.07898 -0.00553 -0.01072 -0.00052 -0.01124 2.06774 R20 2.34683 0.00485 0.00006 0.00042 0.00048 2.34731 R21 2.37047 0.00567 0.00015 0.00053 0.00067 2.37114 A1 1.97394 -0.00572 -0.03166 -0.00263 -0.03432 1.93962 A2 1.97104 -0.00377 -0.01671 -0.00197 -0.01870 1.95234 A3 1.96963 -0.00386 -0.01791 -0.00168 -0.01960 1.95002 A4 1.84934 0.00491 0.02225 0.00208 0.02429 1.87362 A5 1.84793 0.00530 0.02685 0.00228 0.02910 1.87703 A6 1.84069 0.00475 0.02370 0.00267 0.02635 1.86704 A7 2.11594 -0.00060 -0.00208 -0.00015 -0.00223 2.11371 A8 2.12310 0.00058 0.00218 0.00014 0.00232 2.12542 A9 2.04406 0.00002 -0.00008 0.00002 -0.00006 2.04400 A10 2.12334 -0.00000 -0.00009 -0.00002 -0.00011 2.12324 A11 2.08305 0.00011 0.00071 0.00006 0.00077 2.08382 A12 2.07675 -0.00011 -0.00059 -0.00003 -0.00063 2.07613 A13 2.10890 0.00013 0.00024 0.00005 0.00030 2.10920 A14 2.11747 -0.00008 -0.00012 -0.00004 -0.00016 2.11731 A15 2.05681 -0.00005 -0.00011 -0.00001 -0.00013 2.05668 A16 2.06077 -0.00011 -0.00006 -0.00004 -0.00010 2.06067 A17 2.02898 0.00002 -0.00035 0.00004 -0.00032 2.02866 A18 2.19341 0.00009 0.00043 0.00001 0.00044 2.19386 A19 2.09582 -0.00010 -0.00029 -0.00002 -0.00031 2.09551 A20 2.09941 -0.00004 -0.00001 -0.00005 -0.00006 2.09935 A21 2.08790 0.00014 0.00035 0.00007 0.00042 2.08832 A22 2.13347 0.00006 0.00028 0.00001 0.00029 2.13376 A23 2.08180 -0.00008 -0.00040 -0.00002 -0.00042 2.08138 A24 2.06790 0.00002 0.00014 0.00001 0.00015 2.06805 A25 2.07818 -0.00005 -0.00014 0.00002 -0.00012 2.07806 A26 1.97802 0.00018 0.00012 0.00004 0.00016 1.97818 A27 1.91323 -0.00318 -0.00799 -0.00096 -0.00895 1.90428 A28 1.89471 0.00273 0.00880 0.00070 0.00950 1.90421 A29 1.89269 0.00417 -0.00221 -0.00011 -0.00232 1.89037 A30 1.89074 -0.00408 -0.00041 0.00026 -0.00015 1.89058 A31 1.89270 0.00015 0.00181 0.00009 0.00190 1.89460 A32 2.04297 0.00950 0.02440 -0.00136 0.02823 2.07121 A33 1.90350 0.01015 0.02499 -0.00123 0.02894 1.93244 A34 2.25116 -0.00306 0.02904 -0.00586 0.02837 2.27953 D1 3.00230 0.00012 -0.00933 0.00250 -0.00683 2.99547 D2 -0.15349 0.00020 -0.00727 0.00290 -0.00438 -0.15787 D3 -1.18070 -0.00045 -0.01498 0.00184 -0.01314 -1.19383 D4 1.94670 -0.00037 -0.01293 0.00224 -0.01068 1.93602 D5 0.90501 0.00022 -0.00886 0.00268 -0.00619 0.89882 D6 -2.25078 0.00030 -0.00680 0.00308 -0.00373 -2.25451 D7 3.12456 0.00015 0.00284 0.00075 0.00359 3.12815 D8 -0.00757 -0.00011 -0.00713 0.00029 -0.00684 -0.01441 D9 -0.00345 0.00007 0.00086 0.00036 0.00122 -0.00223 D10 -3.13559 -0.00019 -0.00911 -0.00010 -0.00921 3.13839 D11 -3.12390 -0.00014 -0.00326 -0.00086 -0.00412 -3.12803 D12 0.01118 0.00001 0.00399 -0.00064 0.00335 0.01453 D13 0.00405 -0.00007 -0.00130 -0.00047 -0.00178 0.00227 D14 3.13914 0.00008 0.00595 -0.00025 0.00570 -3.13835 D15 0.00092 -0.00002 -0.00071 0.00012 -0.00059 0.00033 D16 -3.13594 -0.00020 -0.00720 -0.00020 -0.00741 3.13983 D17 3.13309 0.00024 0.00922 0.00058 0.00980 -3.14029 D18 -0.00377 0.00007 0.00273 0.00026 0.00298 -0.00079 D19 0.00115 -0.00002 0.00094 -0.00050 0.00044 0.00159 D20 3.13626 0.00009 0.00419 0.00031 0.00450 3.14076 D21 3.13817 0.00015 0.00721 -0.00019 0.00703 -3.13799 D22 -0.00990 0.00025 0.01046 0.00062 0.01109 0.00118 D23 -0.00058 0.00002 -0.00136 0.00039 -0.00096 -0.00154 D24 3.12964 0.00020 0.00735 0.00051 0.00786 3.13749 D25 -3.13502 -0.00010 -0.00495 -0.00050 -0.00545 -3.14047 D26 -0.00480 0.00008 0.00376 -0.00038 0.00337 -0.00143 D27 -3.13688 0.00010 -0.00357 0.00015 -0.00342 -3.14030 D28 -0.00232 0.00021 -0.00003 0.00102 0.00099 -0.00133 D29 -0.00210 0.00003 0.00160 0.00010 0.00169 -0.00041 D30 -3.13724 -0.00012 -0.00560 -0.00012 -0.00572 3.14022 D31 -3.13239 -0.00015 -0.00705 -0.00002 -0.00707 -3.13946 D32 0.01566 -0.00030 -0.01425 -0.00023 -0.01449 0.00117 D33 3.13554 -0.00202 0.00592 0.00150 0.00742 -3.14022 D34 -1.03054 0.00116 -0.00253 0.00069 -0.00184 -1.03238 D35 1.03406 0.00112 0.00018 0.00066 0.00083 1.03489 D36 -0.16629 0.01574 0.17684 -0.00652 0.17032 0.00403 D37 -2.91505 -0.01916 -0.23336 0.01320 -0.22016 -3.13520 D38 -2.29489 0.01669 0.18849 -0.00524 0.18324 -2.11165 D39 1.23953 -0.01822 -0.22172 0.01448 -0.20724 1.03230 D40 1.93745 0.01646 0.18777 -0.00542 0.18234 2.11979 D41 -0.81131 -0.01844 -0.22244 0.01430 -0.20814 -1.01945 Item Value Threshold Converged? Maximum Force 0.049597 0.000450 NO RMS Force 0.009441 0.000300 NO Maximum Displacement 0.341210 0.001800 NO RMS Displacement 0.057315 0.001200 NO Predicted change in Energy=-8.374393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000427 -0.001631 0.000077 2 6 0 0.000219 -0.000618 1.509430 3 6 0 1.200706 -0.000978 2.233104 4 6 0 1.214530 0.015756 3.615493 5 6 0 0.014103 0.033468 4.348702 6 6 0 -1.192427 0.031676 3.637636 7 6 0 -1.181530 0.014586 2.242253 8 1 0 -2.132263 0.012286 1.716588 9 1 0 -2.135562 0.041103 4.164761 10 8 0 0.135344 0.047845 5.684216 11 6 0 -1.057519 0.064768 6.496313 12 6 0 -0.762125 0.082219 8.028783 13 8 0 0.420809 0.084614 8.407709 14 8 0 -1.830481 0.089012 8.686792 15 1 0 -1.646190 0.953441 6.249577 16 1 0 -1.656391 -0.822982 6.271526 17 1 0 2.145603 0.013758 4.169289 18 1 0 2.146137 -0.015649 1.697751 19 1 0 -1.009263 -0.149619 -0.393408 20 1 0 0.374612 0.943899 -0.408943 21 1 0 0.632288 -0.798664 -0.405162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509353 0.000000 3 C 2.535573 1.401740 0.000000 4 C 3.814139 2.431116 1.382559 0.000000 5 C 4.348791 2.839511 2.425895 1.406745 0.000000 6 C 3.828029 2.439817 2.775043 2.407112 1.400477 7 C 2.534289 1.390608 2.382305 2.761683 2.422194 8 H 2.737029 2.142559 3.372780 3.847970 3.396375 9 H 4.680301 3.407945 3.855354 3.394916 2.157535 10 O 5.685975 4.177254 3.612139 2.333513 1.341083 11 C 6.582016 5.098244 4.824816 3.669296 2.400331 12 C 8.065192 6.564297 6.119601 4.836187 3.761369 13 O 8.418619 6.911615 6.224252 4.857990 4.079652 14 O 8.877856 7.407700 7.130658 5.915702 4.714298 15 H 6.532759 5.107826 5.014757 4.000171 2.686308 16 H 6.538188 5.108640 5.014733 4.000022 2.687250 17 H 4.689137 3.417269 2.154497 1.083324 2.139127 18 H 2.736792 2.154218 1.086580 2.132279 3.402281 19 H 1.092923 2.159177 3.435786 4.587362 4.854730 20 H 1.096347 2.170815 2.925003 4.214617 4.857370 21 H 1.095358 2.168421 2.814223 4.143423 4.865575 6 7 8 9 10 6 C 0.000000 7 C 1.395530 0.000000 8 H 2.138712 1.086380 0.000000 9 H 1.080488 2.146373 2.448345 0.000000 10 O 2.439617 3.685427 4.570052 2.732363 0.000000 11 C 2.862050 4.256163 4.899347 2.568827 1.443160 12 C 4.412470 5.802103 6.459564 4.101059 2.510702 13 O 5.035766 6.370655 7.162018 4.953740 2.738660 14 O 5.089635 6.477558 6.977156 4.532564 3.589099 15 H 2.806740 4.141980 4.655107 2.327725 2.076922 16 H 2.807683 4.142711 4.655275 2.326952 2.076918 17 H 3.380151 3.844903 4.931113 4.281255 2.517400 18 H 3.861528 3.372056 4.278532 4.941893 4.465335 19 H 4.039273 2.646384 2.395710 4.699131 6.187619 20 H 4.434249 3.211548 3.416168 5.294788 6.163339 21 H 4.512567 3.310607 3.578017 5.408364 6.167986 11 12 13 14 15 11 C 0.000000 12 C 1.560777 0.000000 13 O 2.416461 1.242145 0.000000 14 O 2.322985 1.254754 2.268528 0.000000 15 H 1.094145 2.169371 3.112054 2.592532 0.000000 16 H 1.094201 2.169574 3.114767 2.587576 1.776588 17 H 3.959499 4.832728 4.576476 6.018533 4.425866 18 H 5.770275 6.967749 6.928950 8.041837 6.003332 19 H 6.893225 8.429005 8.919621 9.120383 6.763998 20 H 7.106788 8.557446 8.858547 9.398174 6.958421 21 H 7.157606 8.593705 8.859549 9.461333 7.248923 16 17 18 19 20 16 H 0.000000 17 H 4.424329 0.000000 18 H 6.002535 2.471713 0.000000 19 H 6.730047 5.549601 3.787802 0.000000 20 H 7.202465 4.996177 2.914995 1.763839 0.000000 21 H 7.058102 4.886282 2.706861 1.765244 1.761515 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572554 -0.304765 0.010773 2 6 0 -3.075496 -0.113121 -0.004639 3 6 0 -2.509543 1.169286 -0.006275 4 6 0 -1.139907 1.357870 -0.004513 5 6 0 -0.260585 0.259820 -0.001384 6 6 0 -0.813292 -1.026979 -0.002071 7 6 0 -2.198948 -1.192683 -0.003912 8 1 0 -2.600119 -2.202278 -0.005717 9 1 0 -0.171026 -1.895854 -0.003568 10 8 0 1.048941 0.549034 -0.000878 11 6 0 2.005547 -0.531528 0.000645 12 6 0 3.488439 -0.044650 0.003040 13 8 0 3.714688 1.176707 0.007815 14 8 0 4.276339 -1.021166 -0.003206 15 1 0 1.845486 -1.150310 0.888701 16 1 0 1.848132 -1.150407 -0.887885 17 1 0 -0.708395 2.351540 -0.007419 18 1 0 -3.160321 2.039419 -0.009919 19 1 0 -4.836940 -1.354673 -0.138469 20 1 0 -5.014835 0.011639 0.962746 21 1 0 -5.063706 0.274826 -0.778311 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5250291 0.3749725 0.3403620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5288121931 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.81D-07 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000101 0.000013 0.000013 Ang= 0.01 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000309 -0.000032 -0.000075 Ang= -0.04 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) = -574.291196710 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000099324 -0.000074481 -0.000508056 2 6 0.000012940 0.000025506 0.000039371 3 6 -0.000024104 0.000032142 -0.000028454 4 6 -0.000017559 -0.000001449 0.000040610 5 6 0.000018412 -0.000005567 -0.000062998 6 6 -0.000000966 -0.000016238 -0.000002562 7 6 -0.000015504 -0.000017661 0.000019660 8 1 0.000003876 -0.000001318 0.000000739 9 1 -0.000003001 0.000006397 -0.000001069 10 8 -0.000000320 0.000038006 0.000123597 11 6 0.000089128 0.000044198 0.000294883 12 6 0.000044808 -0.000482776 0.000871751 13 8 -0.000049928 0.000156415 -0.000653220 14 8 -0.000048157 0.000187596 -0.000694696 15 1 -0.000043231 0.000033005 0.000009161 16 1 0.000015267 0.000027410 0.000075356 17 1 0.000002450 -0.000004167 -0.000003008 18 1 0.000002846 -0.000006982 0.000005935 19 1 0.000269580 0.000048265 0.000143125 20 1 -0.000093109 -0.000279707 0.000149616 21 1 -0.000262753 0.000291406 0.000180260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871751 RMS 0.000209661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959489 RMS 0.000155020 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.43D-04 DEPred=-8.37D-04 R= 1.71D-01 Trust test= 1.71D-01 RLast= 6.40D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00634 0.01121 0.01515 0.02051 Eigenvalues --- 0.02111 0.02125 0.02141 0.02170 0.02176 Eigenvalues --- 0.02187 0.02228 0.02470 0.05684 0.07022 Eigenvalues --- 0.07077 0.07240 0.08226 0.11705 0.14608 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16170 0.22000 0.22155 0.22953 Eigenvalues --- 0.24000 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25931 0.27219 0.31393 0.32882 0.33161 Eigenvalues --- 0.34162 0.34497 0.35205 0.35236 0.35594 Eigenvalues --- 0.35935 0.36822 0.39158 0.41778 0.41953 Eigenvalues --- 0.45387 0.45475 0.46727 0.48062 0.56959 Eigenvalues --- 0.81800 0.86439 RFO step: Lambda=-6.67147069D-06 EMin= 2.29645694D-03 Quartic linear search produced a step of -0.07720. Iteration 1 RMS(Cart)= 0.00160444 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00004 0.00001 0.00009 0.00010 2.85236 R2 2.06533 -0.00031 -0.00007 -0.00070 -0.00077 2.06456 R3 2.07180 -0.00033 -0.00006 -0.00079 -0.00085 2.07095 R4 2.06993 -0.00043 -0.00009 -0.00103 -0.00112 2.06881 R5 2.64890 -0.00002 0.00001 -0.00006 -0.00005 2.64885 R6 2.62787 0.00001 -0.00001 0.00004 0.00003 2.62790 R7 2.61266 0.00001 -0.00001 0.00004 0.00003 2.61269 R8 2.05334 -0.00000 -0.00000 0.00000 0.00000 2.05334 R9 2.65836 -0.00003 0.00001 -0.00008 -0.00007 2.65829 R10 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R11 2.64652 -0.00000 -0.00001 0.00001 0.00000 2.64652 R12 2.53428 0.00003 -0.00000 0.00005 0.00005 2.53433 R13 2.63717 -0.00001 0.00000 -0.00003 -0.00003 2.63714 R14 2.04183 0.00000 -0.00000 0.00001 0.00001 2.04183 R15 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05295 R16 2.72718 -0.00006 -0.00001 -0.00014 -0.00014 2.72703 R17 2.94944 -0.00048 -0.00008 -0.00154 -0.00162 2.94782 R18 2.06763 0.00005 0.00002 0.00006 0.00008 2.06772 R19 2.06774 -0.00005 -0.00002 -0.00005 -0.00008 2.06766 R20 2.34731 -0.00025 -0.00003 -0.00022 -0.00025 2.34706 R21 2.37114 -0.00032 -0.00004 -0.00031 -0.00035 2.37079 A1 1.93962 -0.00004 0.00002 -0.00034 -0.00031 1.93930 A2 1.95234 -0.00003 0.00006 -0.00026 -0.00020 1.95214 A3 1.95002 -0.00002 0.00003 -0.00018 -0.00015 1.94987 A4 1.87362 0.00004 -0.00003 0.00029 0.00026 1.87389 A5 1.87703 0.00002 -0.00002 0.00017 0.00015 1.87718 A6 1.86704 0.00003 -0.00007 0.00037 0.00030 1.86734 A7 2.11371 -0.00001 -0.00000 -0.00002 -0.00002 2.11369 A8 2.12542 0.00001 0.00000 0.00002 0.00002 2.12544 A9 2.04400 -0.00000 -0.00000 0.00001 0.00000 2.04400 A10 2.12324 0.00000 0.00000 0.00001 0.00001 2.12325 A11 2.08382 0.00001 -0.00000 0.00003 0.00003 2.08385 A12 2.07613 -0.00001 -0.00000 -0.00004 -0.00004 2.07608 A13 2.10920 -0.00001 -0.00000 -0.00003 -0.00003 2.10917 A14 2.11731 -0.00000 0.00000 -0.00001 -0.00001 2.11730 A15 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 A16 2.06067 0.00001 0.00000 0.00004 0.00004 2.06071 A17 2.02866 -0.00000 -0.00000 -0.00001 -0.00001 2.02865 A18 2.19386 -0.00001 0.00000 -0.00003 -0.00003 2.19383 A19 2.09551 -0.00000 0.00000 -0.00002 -0.00002 2.09550 A20 2.09935 0.00000 0.00000 0.00001 0.00002 2.09937 A21 2.08832 -0.00000 -0.00000 0.00000 -0.00000 2.08832 A22 2.13376 -0.00000 0.00000 -0.00001 -0.00001 2.13375 A23 2.08138 0.00000 -0.00000 -0.00000 -0.00000 2.08138 A24 2.06805 0.00000 -0.00000 0.00001 0.00001 2.06806 A25 2.07806 -0.00002 -0.00000 -0.00007 -0.00007 2.07799 A26 1.97818 -0.00010 -0.00000 -0.00042 -0.00043 1.97775 A27 1.90428 0.00004 0.00003 0.00019 0.00021 1.90449 A28 1.90421 0.00009 -0.00000 0.00054 0.00054 1.90475 A29 1.89037 0.00001 -0.00000 -0.00026 -0.00026 1.89011 A30 1.89058 -0.00004 -0.00002 -0.00014 -0.00017 1.89042 A31 1.89460 0.00000 0.00000 0.00011 0.00011 1.89471 A32 2.07121 -0.00046 -0.00015 -0.00156 -0.00168 2.06952 A33 1.93244 -0.00050 -0.00016 -0.00169 -0.00181 1.93063 A34 2.27953 0.00096 0.00022 0.00325 0.00350 2.28303 D1 2.99547 0.00001 -0.00025 0.00237 0.00213 2.99759 D2 -0.15787 0.00002 -0.00027 0.00285 0.00259 -0.15528 D3 -1.19383 0.00001 -0.00023 0.00234 0.00211 -1.19172 D4 1.93602 0.00002 -0.00025 0.00282 0.00257 1.93859 D5 0.89882 0.00002 -0.00026 0.00251 0.00225 0.90107 D6 -2.25451 0.00003 -0.00028 0.00299 0.00271 -2.25180 D7 3.12815 0.00001 -0.00004 0.00051 0.00047 3.12862 D8 -0.01441 0.00000 -0.00006 0.00025 0.00019 -0.01422 D9 -0.00223 0.00000 -0.00002 0.00005 0.00003 -0.00220 D10 3.13839 -0.00001 -0.00005 -0.00020 -0.00025 3.13814 D11 -3.12803 -0.00001 0.00005 -0.00054 -0.00049 -3.12852 D12 0.01453 -0.00001 0.00007 -0.00043 -0.00036 0.01418 D13 0.00227 -0.00000 0.00003 -0.00008 -0.00005 0.00222 D14 -3.13835 0.00000 0.00005 0.00003 0.00009 -3.13826 D15 0.00033 -0.00000 -0.00001 0.00000 -0.00001 0.00031 D16 3.13983 -0.00000 -0.00003 -0.00008 -0.00011 3.13972 D17 -3.14029 0.00001 0.00001 0.00026 0.00026 -3.14003 D18 -0.00079 0.00000 -0.00000 0.00017 0.00017 -0.00062 D19 0.00159 0.00000 0.00004 -0.00003 0.00002 0.00160 D20 3.14076 0.00000 0.00000 0.00014 0.00014 3.14090 D21 -3.13799 0.00000 0.00006 0.00006 0.00011 -3.13788 D22 0.00118 0.00000 0.00001 0.00022 0.00024 0.00142 D23 -0.00154 -0.00000 -0.00004 -0.00000 -0.00004 -0.00158 D24 3.13749 0.00000 0.00000 0.00011 0.00012 3.13761 D25 -3.14047 -0.00000 0.00001 -0.00019 -0.00018 -3.14064 D26 -0.00143 0.00000 0.00005 -0.00007 -0.00002 -0.00145 D27 -3.14030 0.00000 -0.00003 0.00010 0.00006 -3.14023 D28 -0.00133 0.00000 -0.00008 0.00028 0.00020 -0.00113 D29 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D30 3.14022 -0.00000 -0.00002 -0.00006 -0.00008 3.14014 D31 -3.13946 -0.00000 -0.00004 -0.00006 -0.00010 -3.13956 D32 0.00117 -0.00001 -0.00006 -0.00017 -0.00023 0.00094 D33 -3.14022 -0.00001 -0.00008 0.00045 0.00037 -3.13985 D34 -1.03238 -0.00003 -0.00007 -0.00002 -0.00009 -1.03247 D35 1.03489 0.00005 -0.00005 0.00053 0.00048 1.03537 D36 0.00403 0.00010 0.00152 -0.00401 -0.00249 0.00154 D37 -3.13520 -0.00015 -0.00236 -0.00251 -0.00487 -3.14007 D38 -2.11165 0.00011 0.00149 -0.00379 -0.00230 -2.11396 D39 1.03230 -0.00014 -0.00240 -0.00228 -0.00468 1.02762 D40 2.11979 0.00012 0.00150 -0.00370 -0.00220 2.11758 D41 -1.01945 -0.00013 -0.00239 -0.00219 -0.00458 -1.02403 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.008822 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-4.336019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000372 -0.001522 0.000313 2 6 0 0.000224 -0.000203 1.509716 3 6 0 1.200681 -0.000187 2.233390 4 6 0 1.214500 0.016278 3.615797 5 6 0 0.014080 0.033339 4.348957 6 6 0 -1.192462 0.031159 3.637906 7 6 0 -1.181555 0.014379 2.242534 8 1 0 -2.132275 0.011690 1.716858 9 1 0 -2.135606 0.040193 4.165030 10 8 0 0.135296 0.047671 5.684499 11 6 0 -1.057582 0.063859 6.496456 12 6 0 -0.761829 0.081864 8.027974 13 8 0 0.421737 0.082502 8.404486 14 8 0 -1.830988 0.093680 8.684253 15 1 0 -1.646869 0.952245 6.249958 16 1 0 -1.656082 -0.824253 6.272304 17 1 0 2.145579 0.014471 4.169583 18 1 0 2.146139 -0.014605 1.698077 19 1 0 -1.009226 -0.147602 -0.392712 20 1 0 0.376371 0.942891 -0.408518 21 1 0 0.630411 -0.799557 -0.404372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509404 0.000000 3 C 2.535579 1.401713 0.000000 4 C 3.814178 2.431114 1.382574 0.000000 5 C 4.348807 2.839473 2.425855 1.406706 0.000000 6 C 3.828084 2.439811 2.775029 2.407110 1.400479 7 C 2.534364 1.390625 2.382298 2.761690 2.422173 8 H 2.737099 2.142569 3.372764 3.847972 3.396358 9 H 4.680367 3.407946 3.855344 3.394913 2.157551 10 O 5.686017 4.177242 3.612131 2.333494 1.341108 11 C 6.581933 5.098101 4.824685 3.669171 2.400238 12 C 8.064125 6.563166 6.118447 4.835027 3.760260 13 O 8.415186 6.908138 6.220613 4.854318 4.076263 14 O 8.875305 7.405143 7.128357 5.913564 4.711975 15 H 6.532893 5.107834 5.014827 4.000284 2.686438 16 H 6.538817 5.109271 5.015277 4.000470 2.687781 17 H 4.689155 3.417259 2.154505 1.083324 2.139117 18 H 2.736802 2.154214 1.086581 2.132265 3.402225 19 H 1.092518 2.158691 3.435379 4.586933 4.854206 20 H 1.095899 2.170376 2.923792 4.213809 4.857171 21 H 1.094768 2.167910 2.814602 4.143489 4.864947 6 7 8 9 10 6 C 0.000000 7 C 1.395516 0.000000 8 H 2.138703 1.086375 0.000000 9 H 1.080491 2.146362 2.448340 0.000000 10 O 2.439622 3.685421 4.570048 2.732368 0.000000 11 C 2.861917 4.256016 4.899208 2.568705 1.443084 12 C 4.411430 5.801038 6.458578 4.100163 2.509558 13 O 5.032749 6.367483 7.159075 4.951241 2.735250 14 O 5.086968 6.474859 6.974388 4.529794 3.587048 15 H 2.806725 4.141927 4.655026 2.327581 2.077043 16 H 2.808332 4.143371 4.655926 2.327620 2.077209 17 H 3.380160 3.844911 4.931116 4.281265 2.517402 18 H 3.861514 3.372065 4.278536 4.941882 4.465302 19 H 4.038739 2.645837 2.395182 4.698617 6.187128 20 H 4.434641 3.212062 3.417259 5.295491 6.163148 21 H 4.511426 3.309354 3.576335 5.406983 6.167437 11 12 13 14 15 11 C 0.000000 12 C 1.559918 0.000000 13 O 2.414397 1.242011 0.000000 14 O 2.320669 1.254569 2.270059 0.000000 15 H 1.094190 2.168456 3.110880 2.587822 0.000000 16 H 1.094161 2.168666 3.112192 2.586637 1.776663 17 H 3.959421 4.831641 4.572818 6.016777 4.426065 18 H 5.770132 6.966576 6.925237 8.039647 6.003443 19 H 6.892582 8.427444 8.915789 9.117280 6.763233 20 H 7.106868 8.556358 8.855019 9.395322 6.959087 21 H 7.156551 8.591839 8.855369 9.458301 7.248098 16 17 18 19 20 16 H 0.000000 17 H 4.424649 0.000000 18 H 6.002996 2.471677 0.000000 19 H 6.730432 5.549198 3.787535 0.000000 20 H 7.203266 4.995105 2.913181 1.763322 0.000000 21 H 7.057383 4.886659 2.708113 1.764538 1.760875 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.571943 -0.304864 0.010896 2 6 0 -3.074835 -0.113197 -0.004237 3 6 0 -2.508927 1.169202 -0.004997 4 6 0 -1.139283 1.357840 -0.003522 5 6 0 -0.259972 0.259828 -0.001568 6 6 0 -0.812615 -1.027000 -0.003144 7 6 0 -2.198251 -1.192751 -0.004648 8 1 0 -2.599397 -2.202348 -0.007238 9 1 0 -0.170318 -1.895856 -0.005446 10 8 0 1.049572 0.549075 -0.001078 11 6 0 2.006076 -0.531477 -0.000812 12 6 0 3.487967 -0.044306 0.002248 13 8 0 3.711671 1.177387 0.005795 14 8 0 4.274349 -1.021825 0.000574 15 1 0 1.846416 -1.151218 0.886702 16 1 0 1.849203 -1.149537 -0.889957 17 1 0 -0.707821 2.351534 -0.005849 18 1 0 -3.159701 2.039341 -0.007976 19 1 0 -4.835816 -1.354690 -0.136866 20 1 0 -5.014211 0.012840 0.961926 21 1 0 -5.062393 0.273196 -0.778929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5239366 0.3752172 0.3405527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6311498281 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.81D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000011 0.000001 -0.000019 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) = -574.291200871 A.U. after 11 cycles NFock= 11 Conv=0.87D-09 -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 0.000017093 -0.000004349 -0.000143652 2 6 -0.000000010 0.000013253 0.000042931 3 6 -0.000007538 0.000016974 -0.000010387 4 6 -0.000002497 -0.000005196 0.000005655 5 6 0.000016132 0.000005939 0.000001353 6 6 -0.000006509 -0.000007574 -0.000010100 7 6 0.000001140 -0.000025236 0.000008554 8 1 -0.000000901 0.000002995 -0.000002432 9 1 0.000002969 0.000002468 0.000002492 10 8 -0.000032816 -0.000015693 -0.000054286 11 6 0.000039698 0.000050416 -0.000030719 12 6 0.000007233 -0.000043987 0.000088712 13 8 -0.000131726 0.000010526 0.000029617 14 8 0.000105979 0.000016543 0.000027091 15 1 -0.000009313 -0.000009688 -0.000021321 16 1 0.000008903 -0.000007460 -0.000025897 17 1 0.000000375 0.000000093 -0.000000788 18 1 0.000003844 0.000002851 0.000000524 19 1 0.000039323 0.000019812 0.000029553 20 1 -0.000003454 -0.000053192 0.000031908 21 1 -0.000047924 0.000030503 0.000031192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143652 RMS 0.000037126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139221 RMS 0.000030927 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.16D-06 DEPred=-4.34D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.5227D-01 3.5984D-02 Trust test= 9.60D-01 RLast= 1.20D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00595 0.01121 0.01513 0.02051 Eigenvalues --- 0.02111 0.02124 0.02141 0.02170 0.02176 Eigenvalues --- 0.02186 0.02228 0.02471 0.05703 0.07022 Eigenvalues --- 0.07080 0.07241 0.08094 0.11773 0.14598 Eigenvalues --- 0.15989 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.22000 0.22106 0.22953 Eigenvalues --- 0.23997 0.24963 0.24999 0.24999 0.25000 Eigenvalues --- 0.26065 0.31073 0.32287 0.32889 0.33176 Eigenvalues --- 0.34161 0.34479 0.35162 0.35233 0.35310 Eigenvalues --- 0.35594 0.35936 0.39241 0.41782 0.41951 Eigenvalues --- 0.45385 0.45475 0.46726 0.48064 0.56954 Eigenvalues --- 0.81233 0.85972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.26803568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40788 -0.40788 Iteration 1 RMS(Cart)= 0.00090403 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00005 0.00004 0.00012 0.00016 2.85252 R2 2.06456 -0.00005 -0.00031 0.00010 -0.00021 2.06435 R3 2.07095 -0.00006 -0.00035 0.00010 -0.00025 2.07070 R4 2.06881 -0.00006 -0.00045 0.00018 -0.00027 2.06854 R5 2.64885 -0.00000 -0.00002 0.00001 -0.00001 2.64884 R6 2.62790 0.00000 0.00001 -0.00000 0.00001 2.62791 R7 2.61269 0.00001 0.00001 0.00001 0.00002 2.61271 R8 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R9 2.65829 0.00000 -0.00003 0.00003 -0.00000 2.65829 R10 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R11 2.64652 0.00001 0.00000 0.00001 0.00002 2.64654 R12 2.53433 0.00001 0.00002 0.00000 0.00002 2.53435 R13 2.63714 0.00000 -0.00001 0.00001 0.00000 2.63714 R14 2.04183 -0.00000 0.00000 -0.00001 -0.00000 2.04183 R15 2.05295 0.00000 -0.00000 0.00001 0.00000 2.05296 R16 2.72703 0.00002 -0.00006 0.00010 0.00004 2.72707 R17 2.94782 0.00014 -0.00066 0.00105 0.00039 2.94821 R18 2.06772 0.00000 0.00003 -0.00003 0.00000 2.06772 R19 2.06766 0.00001 -0.00003 0.00005 0.00002 2.06768 R20 2.34706 -0.00012 -0.00010 -0.00004 -0.00015 2.34692 R21 2.37079 -0.00008 -0.00014 0.00003 -0.00011 2.37068 A1 1.93930 -0.00001 -0.00013 0.00002 -0.00011 1.93919 A2 1.95214 -0.00001 -0.00008 0.00002 -0.00007 1.95207 A3 1.94987 -0.00001 -0.00006 0.00000 -0.00006 1.94982 A4 1.87389 0.00001 0.00011 -0.00001 0.00009 1.87398 A5 1.87718 0.00001 0.00006 -0.00001 0.00005 1.87723 A6 1.86734 0.00001 0.00012 -0.00002 0.00010 1.86744 A7 2.11369 -0.00000 -0.00001 0.00001 -0.00000 2.11369 A8 2.12544 0.00001 0.00001 0.00001 0.00002 2.12547 A9 2.04400 -0.00000 0.00000 -0.00002 -0.00002 2.04398 A10 2.12325 0.00000 0.00001 0.00001 0.00001 2.12326 A11 2.08385 0.00000 0.00001 -0.00000 0.00001 2.08386 A12 2.07608 -0.00000 -0.00002 -0.00000 -0.00002 2.07606 A13 2.10917 0.00000 -0.00001 0.00002 0.00001 2.10918 A14 2.11730 -0.00000 -0.00000 -0.00001 -0.00001 2.11728 A15 2.05672 -0.00000 0.00002 -0.00001 0.00000 2.05672 A16 2.06071 -0.00001 0.00002 -0.00004 -0.00002 2.06068 A17 2.02865 0.00001 -0.00000 0.00003 0.00002 2.02867 A18 2.19383 0.00000 -0.00001 0.00002 0.00000 2.19383 A19 2.09550 0.00000 -0.00001 0.00002 0.00001 2.09551 A20 2.09937 -0.00001 0.00001 -0.00004 -0.00003 2.09934 A21 2.08832 0.00000 -0.00000 0.00002 0.00002 2.08834 A22 2.13375 0.00000 -0.00001 0.00002 0.00001 2.13376 A23 2.08138 -0.00000 -0.00000 -0.00002 -0.00002 2.08136 A24 2.06806 -0.00000 0.00001 -0.00000 0.00000 2.06806 A25 2.07799 0.00003 -0.00003 0.00013 0.00010 2.07809 A26 1.97775 0.00010 -0.00017 0.00060 0.00043 1.97818 A27 1.90449 -0.00003 0.00009 -0.00015 -0.00006 1.90443 A28 1.90475 -0.00005 0.00022 -0.00057 -0.00035 1.90441 A29 1.89011 0.00000 -0.00011 0.00024 0.00013 1.89024 A30 1.89042 -0.00001 -0.00007 0.00005 -0.00002 1.89040 A31 1.89471 -0.00000 0.00005 -0.00020 -0.00015 1.89455 A32 2.06952 0.00004 -0.00069 0.00075 0.00006 2.06958 A33 1.93063 0.00007 -0.00074 0.00090 0.00016 1.93079 A34 2.28303 -0.00012 0.00143 -0.00165 -0.00022 2.28281 D1 2.99759 0.00001 0.00087 0.00153 0.00240 2.99999 D2 -0.15528 0.00002 0.00105 0.00156 0.00262 -0.15266 D3 -1.19172 0.00001 0.00086 0.00154 0.00240 -1.18932 D4 1.93859 0.00002 0.00105 0.00157 0.00262 1.94121 D5 0.90107 0.00002 0.00092 0.00153 0.00245 0.90352 D6 -2.25180 0.00002 0.00111 0.00156 0.00266 -2.24914 D7 3.12862 0.00000 0.00019 0.00001 0.00021 3.12883 D8 -0.01422 0.00000 0.00008 0.00013 0.00021 -0.01401 D9 -0.00220 0.00000 0.00001 -0.00001 -0.00000 -0.00220 D10 3.13814 0.00000 -0.00010 0.00010 0.00000 3.13814 D11 -3.12852 -0.00000 -0.00020 0.00001 -0.00019 -3.12871 D12 0.01418 -0.00000 -0.00015 -0.00007 -0.00022 0.01396 D13 0.00222 0.00000 -0.00002 0.00004 0.00002 0.00224 D14 -3.13826 -0.00000 0.00004 -0.00004 -0.00001 -3.13827 D15 0.00031 -0.00000 -0.00001 -0.00003 -0.00004 0.00028 D16 3.13972 0.00000 -0.00004 0.00005 0.00001 3.13973 D17 -3.14003 -0.00000 0.00011 -0.00015 -0.00004 -3.14007 D18 -0.00062 -0.00000 0.00007 -0.00006 0.00001 -0.00062 D19 0.00160 0.00000 0.00001 0.00005 0.00006 0.00166 D20 3.14090 -0.00000 0.00006 -0.00005 0.00001 3.14091 D21 -3.13788 0.00000 0.00005 -0.00003 0.00002 -3.13786 D22 0.00142 -0.00000 0.00010 -0.00013 -0.00004 0.00138 D23 -0.00158 -0.00000 -0.00002 -0.00003 -0.00005 -0.00163 D24 3.13761 0.00000 0.00005 -0.00003 0.00002 3.13763 D25 -3.14064 0.00000 -0.00007 0.00009 0.00002 -3.14062 D26 -0.00145 0.00000 -0.00001 0.00009 0.00008 -0.00137 D27 -3.14023 -0.00000 0.00003 -0.00007 -0.00004 -3.14027 D28 -0.00113 -0.00000 0.00008 -0.00018 -0.00010 -0.00123 D29 -0.00035 0.00000 0.00002 -0.00002 0.00000 -0.00035 D30 3.14014 0.00000 -0.00003 0.00006 0.00003 3.14017 D31 -3.13956 -0.00000 -0.00004 -0.00002 -0.00006 -3.13961 D32 0.00094 -0.00000 -0.00010 0.00006 -0.00003 0.00091 D33 -3.13985 -0.00001 0.00015 -0.00045 -0.00030 -3.14016 D34 -1.03247 0.00003 -0.00004 0.00014 0.00010 -1.03237 D35 1.03537 -0.00003 0.00020 -0.00052 -0.00032 1.03505 D36 0.00154 0.00002 -0.00102 0.00016 -0.00085 0.00069 D37 -3.14007 -0.00000 -0.00199 0.00096 -0.00102 -3.14109 D38 -2.11396 -0.00000 -0.00094 -0.00020 -0.00114 -2.11510 D39 1.02762 -0.00002 -0.00191 0.00060 -0.00131 1.02630 D40 2.11758 0.00001 -0.00090 -0.00013 -0.00103 2.11656 D41 -1.02403 -0.00001 -0.00187 0.00067 -0.00120 -1.02522 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-2.634094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000418 -0.001706 0.000127 2 6 0 0.000218 -0.000088 1.509615 3 6 0 1.200690 0.000329 2.233252 4 6 0 1.214557 0.016829 3.615671 5 6 0 0.014170 0.033568 4.348889 6 6 0 -1.192396 0.030956 3.637865 7 6 0 -1.181536 0.014128 2.242493 8 1 0 -2.132274 0.011130 1.716847 9 1 0 -2.135513 0.039749 4.165038 10 8 0 0.135421 0.047972 5.684440 11 6 0 -1.057375 0.063895 6.496560 12 6 0 -0.762047 0.081593 8.028375 13 8 0 0.421305 0.081311 8.405306 14 8 0 -1.831248 0.094384 8.684455 15 1 0 -1.646914 0.952097 6.249989 16 1 0 -1.655591 -0.824321 6.272020 17 1 0 2.145666 0.015340 4.169408 18 1 0 2.146148 -0.013795 1.697922 19 1 0 -1.009539 -0.145650 -0.392692 20 1 0 0.378344 0.941712 -0.408786 21 1 0 0.628503 -0.801140 -0.404303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509489 0.000000 3 C 2.535648 1.401707 0.000000 4 C 3.814271 2.431126 1.382587 0.000000 5 C 4.348929 2.839507 2.425872 1.406705 0.000000 6 C 3.828187 2.439824 2.775021 2.407097 1.400488 7 C 2.534461 1.390631 2.382284 2.761682 2.422188 8 H 2.737171 2.142567 3.372750 3.847966 3.396376 9 H 4.680474 3.407962 3.855334 3.394893 2.157540 10 O 5.686153 4.177290 3.612169 2.333519 1.341121 11 C 6.582180 5.098256 4.824800 3.669252 2.400337 12 C 8.064725 6.563685 6.119019 4.835610 3.760777 13 O 8.416162 6.909016 6.221596 4.855308 4.077078 14 O 8.875738 7.405506 7.128781 5.914010 4.712367 15 H 6.533105 5.107920 5.014867 4.000297 2.686462 16 H 6.538573 5.108969 5.014982 4.000185 2.687473 17 H 4.689229 3.417263 2.154509 1.083324 2.139117 18 H 2.736859 2.154219 1.086585 2.132267 3.402234 19 H 1.092407 2.158604 3.435405 4.586935 4.854142 20 H 1.095768 2.170306 2.922810 4.213183 4.857243 21 H 1.094623 2.167835 2.815395 4.143999 4.864872 6 7 8 9 10 6 C 0.000000 7 C 1.395516 0.000000 8 H 2.138708 1.086377 0.000000 9 H 1.080490 2.146371 2.448361 0.000000 10 O 2.439643 3.685447 4.570076 2.732360 0.000000 11 C 2.862071 4.256170 4.899372 2.568844 1.443106 12 C 4.411842 5.801462 6.458938 4.100431 2.510102 13 O 5.033395 6.368193 7.159692 4.951659 2.736048 14 O 5.087261 6.475141 6.974605 4.529977 3.587483 15 H 2.806827 4.142027 4.655145 2.327687 2.077018 16 H 2.807992 4.143044 4.655621 2.327298 2.076986 17 H 3.380155 3.844903 4.931110 4.281251 2.517433 18 H 3.861510 3.372064 4.278536 4.941877 4.465329 19 H 4.038566 2.645621 2.394842 4.698414 6.187080 20 H 4.435322 3.212929 3.418698 5.296496 6.163212 21 H 4.510785 3.308539 3.575045 5.406085 6.167408 11 12 13 14 15 11 C 0.000000 12 C 1.560125 0.000000 13 O 2.414563 1.241934 0.000000 14 O 2.320926 1.254509 2.269822 0.000000 15 H 1.094192 2.168738 3.111462 2.587716 0.000000 16 H 1.094171 2.168844 3.112006 2.587415 1.776576 17 H 3.959478 4.832268 4.573905 6.017287 4.426059 18 H 5.770227 6.967162 6.926264 8.040089 6.003464 19 H 6.892604 8.427768 8.916480 9.117424 6.762877 20 H 7.107436 8.557218 8.856091 9.396131 6.959961 21 H 7.156283 8.592026 8.856121 9.458217 7.247825 16 17 18 19 20 16 H 0.000000 17 H 4.424428 0.000000 18 H 6.002712 2.471658 0.000000 19 H 6.730258 5.549234 3.787666 0.000000 20 H 7.203397 4.994142 2.911415 1.763188 0.000000 21 H 7.056268 4.887460 2.709706 1.764365 1.760719 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572190 -0.304975 0.010595 2 6 0 -3.075001 -0.113237 -0.004207 3 6 0 -2.509147 1.169180 -0.004583 4 6 0 -1.139500 1.357888 -0.003044 5 6 0 -0.260123 0.259931 -0.001365 6 6 0 -0.812721 -1.026925 -0.003357 7 6 0 -2.198349 -1.192743 -0.004937 8 1 0 -2.599452 -2.202359 -0.007824 9 1 0 -0.170368 -1.895737 -0.005864 10 8 0 1.049423 0.549233 -0.000778 11 6 0 2.006092 -0.531202 -0.000729 12 6 0 3.488319 -0.044391 0.002042 13 8 0 3.712437 1.177151 0.004639 14 8 0 4.274536 -1.021968 0.001386 15 1 0 1.846376 -1.151183 0.886610 16 1 0 1.848827 -1.149053 -0.889963 17 1 0 -0.708101 2.351610 -0.005066 18 1 0 -3.159949 2.039305 -0.007304 19 1 0 -4.835781 -1.355056 -0.135016 20 1 0 -5.014833 0.014742 0.960625 21 1 0 -5.062158 0.271250 -0.780667 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5240990 0.3751583 0.3405053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6110453706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.81D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000035 0.000001 0.000003 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) = -574.291201259 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000002157 0.000007553 -0.000007694 2 6 -0.000006574 0.000012115 0.000019684 3 6 -0.000000817 0.000016359 -0.000002571 4 6 0.000000764 -0.000001027 0.000000987 5 6 -0.000000651 -0.000004064 0.000008174 6 6 -0.000001385 -0.000003397 0.000000756 7 6 0.000003059 -0.000022954 -0.000001266 8 1 -0.000000224 0.000003529 -0.000000261 9 1 0.000000310 0.000002749 0.000000945 10 8 0.000009513 0.000001412 -0.000011205 11 6 -0.000012484 0.000011950 -0.000035789 12 6 -0.000000290 0.000010781 0.000027398 13 8 -0.000015234 -0.000006289 0.000010325 14 8 0.000025819 -0.000004323 -0.000001814 15 1 -0.000001199 -0.000003628 -0.000001491 16 1 -0.000006992 -0.000007905 0.000000468 17 1 0.000000868 0.000000460 -0.000000931 18 1 0.000001814 0.000003268 0.000001497 19 1 -0.000022079 0.000010512 -0.000000252 20 1 0.000022012 0.000008393 0.000001825 21 1 0.000005928 -0.000035496 -0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035789 RMS 0.000011296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037366 RMS 0.000008489 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.87D-07 DEPred=-2.63D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.85D-03 DXMaxT set to 1.50D-01 ITU= 0 1 0 -1 0 0 Eigenvalues --- 0.00177 0.00272 0.01121 0.01509 0.02051 Eigenvalues --- 0.02111 0.02120 0.02141 0.02170 0.02176 Eigenvalues --- 0.02184 0.02228 0.02471 0.05693 0.07022 Eigenvalues --- 0.07081 0.07261 0.08437 0.12023 0.14583 Eigenvalues --- 0.15896 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.22000 0.22949 0.23054 Eigenvalues --- 0.24034 0.24988 0.24999 0.25000 0.25115 Eigenvalues --- 0.25943 0.31090 0.32796 0.32961 0.33321 Eigenvalues --- 0.34154 0.34467 0.35207 0.35236 0.35594 Eigenvalues --- 0.35935 0.39167 0.41743 0.41939 0.41970 Eigenvalues --- 0.45393 0.45480 0.46744 0.48152 0.57259 Eigenvalues --- 0.81335 0.88040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.15077232D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.86880 -2.00000 0.13120 Iteration 1 RMS(Cart)= 0.00241231 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 0.00001 0.00029 -0.00004 0.00025 2.85277 R2 2.06435 0.00002 -0.00029 0.00010 -0.00019 2.06416 R3 2.07070 0.00001 -0.00035 0.00009 -0.00026 2.07044 R4 2.06854 0.00003 -0.00037 0.00015 -0.00021 2.06833 R5 2.64884 -0.00000 -0.00001 -0.00000 -0.00002 2.64883 R6 2.62791 -0.00000 0.00002 -0.00001 0.00000 2.62791 R7 2.61271 -0.00000 0.00004 -0.00002 0.00002 2.61273 R8 2.05335 0.00000 0.00002 -0.00000 0.00001 2.05336 R9 2.65829 -0.00000 0.00000 -0.00002 -0.00001 2.65827 R10 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 R11 2.64654 -0.00000 0.00003 -0.00002 0.00001 2.64655 R12 2.53435 -0.00001 0.00004 -0.00005 -0.00001 2.53434 R13 2.63714 -0.00000 0.00000 -0.00001 -0.00001 2.63714 R14 2.04183 0.00000 -0.00001 0.00001 -0.00000 2.04183 R15 2.05296 0.00000 0.00001 -0.00000 0.00001 2.05296 R16 2.72707 0.00001 0.00009 -0.00003 0.00006 2.72713 R17 2.94821 0.00004 0.00095 -0.00047 0.00047 2.94868 R18 2.06772 -0.00000 -0.00000 0.00000 -0.00000 2.06772 R19 2.06768 0.00001 0.00005 0.00002 0.00007 2.06775 R20 2.34692 -0.00001 -0.00024 0.00005 -0.00019 2.34673 R21 2.37068 -0.00002 -0.00016 -0.00003 -0.00019 2.37049 A1 1.93919 -0.00001 -0.00016 -0.00006 -0.00023 1.93897 A2 1.95207 -0.00001 -0.00010 -0.00008 -0.00017 1.95190 A3 1.94982 -0.00000 -0.00009 -0.00000 -0.00009 1.94973 A4 1.87398 0.00001 0.00014 0.00008 0.00022 1.87420 A5 1.87723 0.00000 0.00008 0.00002 0.00010 1.87733 A6 1.86744 0.00001 0.00015 0.00005 0.00020 1.86764 A7 2.11369 -0.00000 -0.00000 -0.00003 -0.00003 2.11366 A8 2.12547 0.00000 0.00004 -0.00000 0.00004 2.12550 A9 2.04398 0.00000 -0.00004 0.00003 -0.00000 2.04398 A10 2.12326 -0.00000 0.00002 -0.00001 0.00001 2.12326 A11 2.08386 0.00000 0.00002 0.00003 0.00004 2.08391 A12 2.07606 -0.00000 -0.00003 -0.00001 -0.00005 2.07601 A13 2.10918 -0.00000 0.00003 -0.00003 -0.00000 2.10918 A14 2.11728 -0.00000 -0.00002 -0.00000 -0.00002 2.11726 A15 2.05672 0.00000 -0.00000 0.00003 0.00003 2.05675 A16 2.06068 0.00000 -0.00005 0.00005 -0.00000 2.06068 A17 2.02867 0.00000 0.00004 -0.00001 0.00003 2.02870 A18 2.19383 -0.00000 0.00001 -0.00004 -0.00003 2.19380 A19 2.09551 -0.00000 0.00002 -0.00002 0.00000 2.09551 A20 2.09934 -0.00000 -0.00006 0.00002 -0.00003 2.09931 A21 2.08834 0.00000 0.00003 0.00000 0.00003 2.08837 A22 2.13376 -0.00000 0.00002 -0.00002 0.00000 2.13376 A23 2.08136 0.00000 -0.00003 0.00002 -0.00001 2.08135 A24 2.06806 0.00000 0.00001 0.00000 0.00001 2.06807 A25 2.07809 -0.00001 0.00019 -0.00016 0.00003 2.07812 A26 1.97818 -0.00001 0.00085 -0.00054 0.00031 1.97849 A27 1.90443 0.00000 -0.00014 0.00015 0.00000 1.90443 A28 1.90441 0.00000 -0.00072 0.00047 -0.00025 1.90416 A29 1.89024 0.00001 0.00028 -0.00009 0.00019 1.89043 A30 1.89040 -0.00000 -0.00001 -0.00011 -0.00011 1.89029 A31 1.89455 -0.00000 -0.00030 0.00014 -0.00016 1.89439 A32 2.06958 0.00001 0.00034 -0.00034 -0.00001 2.06958 A33 1.93079 0.00001 0.00053 -0.00050 0.00003 1.93082 A34 2.28281 -0.00002 -0.00087 0.00084 -0.00003 2.28278 D1 2.99999 0.00001 0.00421 0.00274 0.00695 3.00694 D2 -0.15266 0.00002 0.00455 0.00292 0.00747 -0.14519 D3 -1.18932 0.00001 0.00421 0.00275 0.00696 -1.18236 D4 1.94121 0.00002 0.00456 0.00292 0.00748 1.94869 D5 0.90352 0.00001 0.00428 0.00276 0.00704 0.91056 D6 -2.24914 0.00002 0.00462 0.00294 0.00756 -2.24157 D7 3.12883 0.00000 0.00032 0.00025 0.00058 3.12941 D8 -0.01401 0.00000 0.00036 0.00026 0.00062 -0.01339 D9 -0.00220 0.00000 -0.00001 0.00009 0.00008 -0.00212 D10 3.13814 0.00000 0.00003 0.00009 0.00012 3.13827 D11 -3.12871 -0.00000 -0.00029 -0.00028 -0.00057 -3.12928 D12 0.01396 -0.00000 -0.00036 -0.00027 -0.00063 0.01333 D13 0.00224 -0.00000 0.00004 -0.00011 -0.00007 0.00217 D14 -3.13827 -0.00000 -0.00003 -0.00011 -0.00013 -3.13840 D15 0.00028 -0.00000 -0.00007 0.00004 -0.00003 0.00025 D16 3.13973 0.00000 0.00003 0.00001 0.00004 3.13978 D17 -3.14007 -0.00000 -0.00011 0.00004 -0.00007 -3.14014 D18 -0.00062 -0.00000 -0.00001 0.00001 0.00000 -0.00061 D19 0.00166 -0.00000 0.00011 -0.00015 -0.00003 0.00163 D20 3.14091 0.00000 -0.00001 0.00004 0.00003 3.14094 D21 -3.13786 -0.00000 0.00002 -0.00012 -0.00010 -3.13797 D22 0.00138 -0.00000 -0.00010 0.00006 -0.00004 0.00134 D23 -0.00163 0.00000 -0.00008 0.00012 0.00004 -0.00159 D24 3.13763 0.00000 0.00002 0.00018 0.00020 3.13783 D25 -3.14062 -0.00000 0.00005 -0.00008 -0.00003 -3.14065 D26 -0.00137 0.00000 0.00015 -0.00002 0.00013 -0.00124 D27 -3.14027 -0.00000 -0.00009 -0.00000 -0.00009 -3.14036 D28 -0.00123 0.00000 -0.00022 0.00020 -0.00002 -0.00125 D29 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D30 3.14017 0.00000 0.00007 0.00000 0.00007 3.14024 D31 -3.13961 -0.00000 -0.00009 -0.00005 -0.00015 -3.13976 D32 0.00091 -0.00000 -0.00003 -0.00006 -0.00009 0.00082 D33 -3.14016 -0.00000 -0.00062 0.00013 -0.00049 -3.14064 D34 -1.03237 -0.00000 0.00020 -0.00023 -0.00003 -1.03240 D35 1.03505 0.00000 -0.00066 0.00029 -0.00037 1.03468 D36 0.00069 -0.00000 -0.00127 -0.00051 -0.00178 -0.00110 D37 -3.14109 0.00000 -0.00127 -0.00037 -0.00164 3.14045 D38 -2.11510 -0.00001 -0.00184 -0.00029 -0.00212 -2.11723 D39 1.02630 0.00000 -0.00184 -0.00015 -0.00199 1.02432 D40 2.11656 -0.00000 -0.00163 -0.00034 -0.00198 2.11458 D41 -1.02522 0.00000 -0.00163 -0.00020 -0.00184 -1.02706 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011284 0.001800 NO RMS Displacement 0.002412 0.001200 NO Predicted change in Energy=-3.574651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000468 -0.002218 -0.000062 2 6 0 0.000206 0.000224 1.509559 3 6 0 1.200709 0.001682 2.233125 4 6 0 1.214646 0.018264 3.615553 5 6 0 0.014293 0.034070 4.348835 6 6 0 -1.192316 0.030488 3.637873 7 6 0 -1.181518 0.013587 2.242504 8 1 0 -2.132280 0.009895 1.716900 9 1 0 -2.135392 0.038735 4.165127 10 8 0 0.135570 0.048679 5.684376 11 6 0 -1.057215 0.063794 6.496582 12 6 0 -0.762245 0.081151 8.028725 13 8 0 0.420909 0.079360 8.405950 14 8 0 -1.831504 0.095166 8.684490 15 1 0 -1.647409 0.951553 6.249995 16 1 0 -1.654807 -0.824800 6.271691 17 1 0 2.145804 0.017622 4.169211 18 1 0 2.146177 -0.011636 1.697779 19 1 0 -1.010493 -0.139902 -0.392520 20 1 0 0.384315 0.938469 -0.409270 21 1 0 0.623191 -0.805892 -0.403933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509623 0.000000 3 C 2.535737 1.401698 0.000000 4 C 3.814393 2.431132 1.382598 0.000000 5 C 4.349074 2.839513 2.425874 1.406698 0.000000 6 C 3.828335 2.439825 2.775016 2.407096 1.400494 7 C 2.534607 1.390633 2.382275 2.761682 2.422192 8 H 2.737285 2.142564 3.372739 3.847969 3.396387 9 H 4.680638 3.407976 3.855330 3.394879 2.157525 10 O 5.686293 4.177292 3.612183 2.333529 1.341115 11 C 6.582360 5.098292 4.824847 3.669299 2.400381 12 C 8.065277 6.564100 6.119517 4.836129 3.761226 13 O 8.416962 6.909665 6.222370 4.856095 4.077691 14 O 8.876014 7.405661 7.129037 5.914310 4.712600 15 H 6.533399 5.107974 5.014905 4.000334 2.686528 16 H 6.538224 5.108585 5.014685 3.999948 2.687178 17 H 4.689319 3.417257 2.154505 1.083325 2.139129 18 H 2.736940 2.154242 1.086592 2.132252 3.402222 19 H 1.092306 2.158484 3.435618 4.587037 4.853958 20 H 1.095628 2.170195 2.919986 4.211345 4.857409 21 H 1.094510 2.167806 2.817761 4.145518 4.864679 6 7 8 9 10 6 C 0.000000 7 C 1.395513 0.000000 8 H 2.138713 1.086380 0.000000 9 H 1.080489 2.146389 2.448398 0.000000 10 O 2.439628 3.685435 4.570067 2.732304 0.000000 11 C 2.862093 4.256190 4.899391 2.568809 1.443137 12 C 4.412155 5.801785 6.459196 4.100576 2.510598 13 O 5.033829 6.368686 7.160097 4.951859 2.736663 14 O 5.087346 6.475208 6.974600 4.529920 3.587788 15 H 2.806893 4.142079 4.655187 2.327668 2.077046 16 H 2.807563 4.142613 4.655192 2.326858 2.076862 17 H 3.380167 3.844904 4.931115 4.281250 2.517485 18 H 3.861511 3.372079 4.278554 4.941879 4.465325 19 H 4.038089 2.645026 2.393846 4.697814 6.186896 20 H 4.437292 3.215454 3.422879 5.299391 6.163288 21 H 4.509079 3.306380 3.571563 5.403654 6.167298 11 12 13 14 15 11 C 0.000000 12 C 1.560375 0.000000 13 O 2.414701 1.241836 0.000000 14 O 2.321087 1.254407 2.269625 0.000000 15 H 1.094190 2.169101 3.112363 2.587288 0.000000 16 H 1.094208 2.169005 3.111457 2.588273 1.776501 17 H 3.959561 4.832870 4.574826 6.017702 4.426099 18 H 5.770262 6.967668 6.927076 8.040365 6.003473 19 H 6.892272 8.427803 8.916842 9.117096 6.761652 20 H 7.108717 8.558584 8.857060 9.397738 6.962318 21 H 7.155224 8.591624 8.856558 9.457107 7.246999 16 17 18 19 20 16 H 0.000000 17 H 4.424335 0.000000 18 H 6.002448 2.471605 0.000000 19 H 6.730226 5.549452 3.788188 0.000000 20 H 7.204330 4.991322 2.906289 1.763137 0.000000 21 H 7.053623 4.889803 2.714318 1.764255 1.760649 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572417 -0.305105 0.009837 2 6 0 -3.075094 -0.113293 -0.004106 3 6 0 -2.509325 1.169151 -0.003787 4 6 0 -1.139680 1.357956 -0.002136 5 6 0 -0.260235 0.260060 -0.001006 6 6 0 -0.812754 -1.026835 -0.003620 7 6 0 -2.198369 -1.192741 -0.005312 8 1 0 -2.599416 -2.202381 -0.008617 9 1 0 -0.170316 -1.895583 -0.006374 10 8 0 1.049294 0.549411 -0.000218 11 6 0 2.006058 -0.530981 -0.000595 12 6 0 3.488642 -0.044455 0.001778 13 8 0 3.713037 1.176939 0.002512 14 8 0 4.274586 -1.022120 0.002691 15 1 0 1.846359 -1.151350 0.886473 16 1 0 1.848429 -1.148525 -0.890024 17 1 0 -0.708375 2.351720 -0.003578 18 1 0 -3.160150 2.039269 -0.006003 19 1 0 -4.835435 -1.356111 -0.129228 20 1 0 -5.016212 0.020834 0.957048 21 1 0 -5.061173 0.265745 -0.785904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5241771 0.3751169 0.3404716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5972201073 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.80D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000114 0.000002 0.000002 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) = -574.291201827 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000023969 0.000016863 0.000164370 2 6 -0.000018942 0.000012405 -0.000028135 3 6 0.000012408 0.000015073 0.000012338 4 6 0.000007179 -0.000000753 -0.000014674 5 6 -0.000023294 -0.000008132 0.000007825 6 6 0.000007392 0.000000707 0.000013731 7 6 0.000006371 -0.000021181 -0.000016795 8 1 0.000001465 0.000004010 0.000001398 9 1 -0.000000925 0.000001745 -0.000002869 10 8 0.000027713 0.000013566 0.000035693 11 6 -0.000047366 -0.000028473 -0.000018879 12 6 -0.000011971 0.000036091 -0.000117576 13 8 0.000112983 -0.000010414 0.000024691 14 8 -0.000078705 -0.000014070 0.000027836 15 1 0.000012691 0.000003702 0.000015262 16 1 -0.000007719 0.000001624 0.000020839 17 1 -0.000000338 0.000001547 0.000000474 18 1 -0.000001996 0.000003424 0.000000062 19 1 -0.000069804 0.000002107 -0.000035225 20 1 0.000045657 0.000059617 -0.000035729 21 1 0.000051170 -0.000089457 -0.000054639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164370 RMS 0.000040004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115345 RMS 0.000025997 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.68D-07 DEPred=-3.57D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.84D-02 DXMaxT set to 1.50D-01 ITU= 0 0 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00246 0.01121 0.01509 0.02051 Eigenvalues --- 0.02111 0.02118 0.02141 0.02170 0.02176 Eigenvalues --- 0.02183 0.02228 0.02472 0.05730 0.07026 Eigenvalues --- 0.07083 0.07312 0.08371 0.12146 0.14604 Eigenvalues --- 0.15973 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16309 0.22001 0.22956 0.23613 Eigenvalues --- 0.24088 0.24991 0.25000 0.25023 0.25305 Eigenvalues --- 0.26196 0.31016 0.32849 0.32998 0.33450 Eigenvalues --- 0.34140 0.34554 0.35207 0.35236 0.35594 Eigenvalues --- 0.35936 0.39126 0.41780 0.41948 0.45285 Eigenvalues --- 0.45435 0.46347 0.47347 0.49449 0.57243 Eigenvalues --- 0.83157 1.10494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.41501476D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00629544 RMS(Int)= 0.00004891 Iteration 2 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85277 -0.00004 0.00051 -0.00011 0.00039 2.85317 R2 2.06416 0.00008 -0.00038 0.00017 -0.00022 2.06394 R3 2.07044 0.00008 -0.00053 0.00017 -0.00036 2.07008 R4 2.06833 0.00011 -0.00042 0.00026 -0.00016 2.06816 R5 2.64883 0.00001 -0.00004 0.00001 -0.00002 2.64880 R6 2.62791 -0.00001 0.00001 -0.00003 -0.00002 2.62789 R7 2.61273 -0.00001 0.00004 -0.00002 0.00002 2.61275 R8 2.05336 -0.00000 0.00002 -0.00000 0.00002 2.05338 R9 2.65827 0.00001 -0.00002 0.00003 0.00001 2.65828 R10 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 R11 2.64655 -0.00001 0.00003 -0.00001 0.00001 2.64656 R12 2.53434 -0.00001 -0.00002 0.00003 0.00000 2.53434 R13 2.63714 0.00001 -0.00001 0.00003 0.00002 2.63716 R14 2.04183 -0.00000 -0.00000 -0.00001 -0.00001 2.04182 R15 2.05296 -0.00000 0.00001 -0.00001 0.00000 2.05296 R16 2.72713 -0.00001 0.00012 -0.00005 0.00007 2.72721 R17 2.94868 -0.00006 0.00094 -0.00028 0.00067 2.94935 R18 2.06772 -0.00001 -0.00001 -0.00001 -0.00001 2.06771 R19 2.06775 -0.00000 0.00014 -0.00005 0.00009 2.06784 R20 2.34673 0.00012 -0.00037 0.00009 -0.00028 2.34645 R21 2.37049 0.00008 -0.00039 0.00008 -0.00030 2.37018 A1 1.93897 0.00001 -0.00045 0.00000 -0.00045 1.93851 A2 1.95190 0.00000 -0.00034 0.00001 -0.00033 1.95157 A3 1.94973 0.00001 -0.00018 0.00011 -0.00007 1.94966 A4 1.87420 -0.00000 0.00044 0.00003 0.00047 1.87468 A5 1.87733 -0.00001 0.00019 -0.00009 0.00011 1.87743 A6 1.86764 -0.00001 0.00041 -0.00007 0.00033 1.86798 A7 2.11366 -0.00001 -0.00006 -0.00003 -0.00009 2.11357 A8 2.12550 0.00000 0.00007 0.00003 0.00010 2.12560 A9 2.04398 0.00001 -0.00001 0.00001 0.00000 2.04398 A10 2.12326 -0.00000 0.00001 -0.00001 0.00000 2.12326 A11 2.08391 0.00000 0.00008 -0.00000 0.00008 2.08399 A12 2.07601 0.00000 -0.00010 0.00002 -0.00008 2.07593 A13 2.10918 -0.00000 -0.00001 0.00002 0.00001 2.10919 A14 2.11726 0.00000 -0.00005 -0.00000 -0.00005 2.11721 A15 2.05675 -0.00000 0.00006 -0.00002 0.00004 2.05678 A16 2.06068 0.00000 -0.00000 -0.00002 -0.00002 2.06065 A17 2.02870 -0.00001 0.00006 -0.00005 0.00001 2.02871 A18 2.19380 0.00001 -0.00005 0.00007 0.00002 2.19382 A19 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A20 2.09931 0.00000 -0.00007 0.00002 -0.00005 2.09926 A21 2.08837 -0.00000 0.00007 -0.00002 0.00004 2.08841 A22 2.13376 -0.00000 0.00001 0.00000 0.00001 2.13377 A23 2.08135 0.00000 -0.00002 -0.00001 -0.00003 2.08132 A24 2.06807 0.00000 0.00002 0.00000 0.00002 2.06809 A25 2.07812 -0.00001 0.00006 0.00008 0.00014 2.07826 A26 1.97849 -0.00008 0.00063 -0.00023 0.00039 1.97888 A27 1.90443 0.00002 0.00000 0.00001 0.00001 1.90445 A28 1.90416 0.00004 -0.00050 0.00019 -0.00031 1.90385 A29 1.89043 0.00000 0.00039 -0.00008 0.00031 1.89074 A30 1.89029 0.00000 -0.00023 -0.00002 -0.00025 1.89004 A31 1.89439 0.00000 -0.00032 0.00015 -0.00017 1.89422 A32 2.06958 -0.00000 -0.00001 -0.00014 -0.00015 2.06943 A33 1.93082 -0.00002 0.00007 -0.00012 -0.00006 1.93077 A34 2.28278 0.00002 -0.00005 0.00026 0.00020 2.28299 D1 3.00694 0.00001 0.01390 0.00445 0.01836 3.02530 D2 -0.14519 0.00001 0.01494 0.00481 0.01976 -0.12543 D3 -1.18236 0.00001 0.01392 0.00450 0.01843 -1.16393 D4 1.94869 0.00002 0.01496 0.00486 0.01983 1.96852 D5 0.91056 0.00001 0.01408 0.00449 0.01858 0.92914 D6 -2.24157 0.00001 0.01513 0.00485 0.01998 -2.22160 D7 3.12941 0.00000 0.00115 0.00042 0.00158 3.13098 D8 -0.01339 0.00000 0.00124 0.00044 0.00168 -0.01172 D9 -0.00212 0.00000 0.00016 0.00008 0.00024 -0.00188 D10 3.13827 0.00000 0.00025 0.00009 0.00034 3.13860 D11 -3.12928 -0.00000 -0.00114 -0.00043 -0.00158 -3.13086 D12 0.01333 -0.00000 -0.00126 -0.00044 -0.00170 0.01163 D13 0.00217 -0.00000 -0.00014 -0.00008 -0.00023 0.00194 D14 -3.13840 -0.00000 -0.00026 -0.00009 -0.00035 -3.13876 D15 0.00025 0.00000 -0.00006 0.00000 -0.00006 0.00019 D16 3.13978 0.00000 0.00009 0.00005 0.00014 3.13992 D17 -3.14014 -0.00000 -0.00015 -0.00001 -0.00016 -3.14031 D18 -0.00061 0.00000 0.00000 0.00004 0.00004 -0.00058 D19 0.00163 -0.00000 -0.00006 -0.00007 -0.00013 0.00150 D20 3.14094 -0.00000 0.00006 -0.00000 0.00006 3.14100 D21 -3.13797 -0.00000 -0.00021 -0.00012 -0.00033 -3.13829 D22 0.00134 -0.00000 -0.00008 -0.00005 -0.00013 0.00121 D23 -0.00159 0.00000 0.00008 0.00006 0.00014 -0.00144 D24 3.13783 0.00000 0.00040 0.00012 0.00052 3.13834 D25 -3.14065 -0.00000 -0.00006 -0.00001 -0.00007 -3.14073 D26 -0.00124 -0.00000 0.00026 0.00004 0.00030 -0.00094 D27 -3.14036 0.00000 -0.00018 0.00002 -0.00015 -3.14051 D28 -0.00125 0.00000 -0.00004 0.00010 0.00006 -0.00119 D29 -0.00034 0.00000 0.00002 0.00002 0.00004 -0.00029 D30 3.14024 0.00000 0.00014 0.00002 0.00016 3.14041 D31 -3.13976 -0.00000 -0.00029 -0.00004 -0.00033 -3.14009 D32 0.00082 -0.00000 -0.00017 -0.00004 -0.00021 0.00061 D33 -3.14064 0.00000 -0.00097 0.00002 -0.00095 -3.14159 D34 -1.03240 -0.00002 -0.00006 -0.00023 -0.00029 -1.03268 D35 1.03468 0.00002 -0.00074 0.00007 -0.00066 1.03402 D36 -0.00110 -0.00001 -0.00356 0.00031 -0.00325 -0.00435 D37 3.14045 0.00000 -0.00329 0.00044 -0.00285 3.13759 D38 -2.11723 0.00000 -0.00425 0.00051 -0.00374 -2.12097 D39 1.02432 0.00002 -0.00397 0.00063 -0.00334 1.02097 D40 2.11458 -0.00001 -0.00395 0.00038 -0.00357 2.11101 D41 -1.02706 0.00001 -0.00368 0.00051 -0.00317 -1.03023 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030513 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-7.076090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000423 -0.003535 -0.000379 2 6 0 0.000175 0.001087 1.509445 3 6 0 1.200695 0.005105 2.232951 4 6 0 1.214661 0.021846 3.615387 5 6 0 0.014319 0.035301 4.348739 6 6 0 -1.192310 0.029385 3.637813 7 6 0 -1.181530 0.012359 2.242434 8 1 0 -2.132293 0.006988 1.716842 9 1 0 -2.135352 0.036268 4.165134 10 8 0 0.135632 0.050355 5.684274 11 6 0 -1.057060 0.063337 6.496722 12 6 0 -0.762374 0.080149 8.029286 13 8 0 0.420597 0.076193 8.406586 14 8 0 -1.831671 0.095639 8.684648 15 1 0 -1.648847 0.950078 6.250323 16 1 0 -1.653131 -0.826216 6.271357 17 1 0 2.145873 0.023318 4.168953 18 1 0 2.146218 -0.006204 1.697633 19 1 0 -1.012695 -0.124511 -0.392237 20 1 0 0.400462 0.929777 -0.410504 21 1 0 0.609228 -0.818429 -0.402917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509831 0.000000 3 C 2.535848 1.401687 0.000000 4 C 3.814556 2.431131 1.382608 0.000000 5 C 4.349317 2.839535 2.425894 1.406702 0.000000 6 C 3.828591 2.439829 2.775013 2.407087 1.400501 7 C 2.534852 1.390621 2.382255 2.761671 2.422211 8 H 2.737485 2.142537 3.372711 3.847960 3.396414 9 H 4.680919 3.407990 3.855323 3.394852 2.157498 10 O 5.686536 4.177316 3.612206 2.333540 1.341117 11 C 6.582801 5.098485 4.824997 3.669405 2.400514 12 C 8.066169 6.564758 6.120194 4.836794 3.761873 13 O 8.417878 6.910350 6.223132 4.856859 4.078339 14 O 8.876541 7.405952 7.129364 5.914642 4.712899 15 H 6.534367 5.108402 5.015191 4.000523 2.686812 16 H 6.537807 5.108195 5.014393 3.999703 2.686831 17 H 4.689418 3.417236 2.154483 1.083325 2.139156 18 H 2.737027 2.154291 1.086603 2.132221 3.402217 19 H 1.092192 2.158258 3.436206 4.587329 4.853572 20 H 1.095437 2.170000 2.912601 4.206549 4.857941 21 H 1.094425 2.167875 2.824153 4.149624 4.864259 6 7 8 9 10 6 C 0.000000 7 C 1.395524 0.000000 8 H 2.138738 1.086382 0.000000 9 H 1.080484 2.146421 2.448469 0.000000 10 O 2.439646 3.685461 4.570107 2.732280 0.000000 11 C 2.862308 4.256414 4.899648 2.568998 1.443176 12 C 4.412761 5.802409 6.459797 4.101057 2.511252 13 O 5.034367 6.369274 7.160636 4.952210 2.737308 14 O 5.087604 6.475472 6.974851 4.530094 3.588116 15 H 2.807368 4.142569 4.655705 2.328035 2.077085 16 H 2.807127 4.142202 4.654829 2.326497 2.076709 17 H 3.380179 3.844894 4.931108 4.281247 2.517537 18 H 3.861519 3.372100 4.278574 4.941883 4.465306 19 H 4.036985 2.643621 2.391444 4.696365 6.186535 20 H 4.442577 3.222178 3.433946 5.307087 6.163589 21 H 4.504644 3.300743 3.562391 5.397251 6.167087 11 12 13 14 15 11 C 0.000000 12 C 1.560729 0.000000 13 O 2.414791 1.241688 0.000000 14 O 2.321224 1.254247 2.269451 0.000000 15 H 1.094182 2.169637 3.113799 2.586393 0.000000 16 H 1.094255 2.169161 3.110288 2.589530 1.776424 17 H 3.959658 4.833559 4.575686 6.018104 4.426159 18 H 5.770363 6.968299 6.927814 8.040668 6.003664 19 H 6.891663 8.427728 8.917056 9.116415 6.758923 20 H 7.112303 8.561782 8.858334 9.402127 6.968981 21 H 7.152555 8.590156 8.856820 9.453959 7.245145 16 17 18 19 20 16 H 0.000000 17 H 4.424279 0.000000 18 H 6.002202 2.471497 0.000000 19 H 6.730976 5.550033 3.789496 0.000000 20 H 7.207497 4.983930 2.892743 1.763199 0.000000 21 H 7.047288 4.896102 2.726602 1.764163 1.760643 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572794 -0.305100 0.007964 2 6 0 -3.075235 -0.113346 -0.003767 3 6 0 -2.509510 1.169104 -0.002203 4 6 0 -1.139862 1.357952 -0.000376 5 6 0 -0.260365 0.260092 -0.000249 6 6 0 -0.812862 -1.026818 -0.003875 7 6 0 -2.198484 -1.192757 -0.005736 8 1 0 -2.599529 -2.202397 -0.009677 9 1 0 -0.170369 -1.895518 -0.006934 10 8 0 1.049155 0.549488 0.000880 11 6 0 2.006133 -0.530766 -0.000289 12 6 0 3.489160 -0.044451 0.001242 13 8 0 3.713617 1.176779 -0.001495 14 8 0 4.274733 -1.022202 0.004836 15 1 0 1.846671 -1.151715 0.886407 16 1 0 1.847981 -1.147835 -0.890012 17 1 0 -0.708638 2.351752 -0.000725 18 1 0 -3.160299 2.039265 -0.003472 19 1 0 -4.834712 -1.358464 -0.113299 20 1 0 -5.019779 0.037755 0.947452 21 1 0 -5.058457 0.251180 -0.799780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5243593 0.3750585 0.3404248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5776865593 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.79D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000319 0.000007 0.000002 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) = -574.291202893 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000058212 0.000031845 0.000408749 2 6 -0.000036440 0.000011145 -0.000108347 3 6 0.000035806 0.000011571 0.000045042 4 6 0.000019678 -0.000000366 -0.000041152 5 6 -0.000060672 -0.000016426 0.000011813 6 6 0.000026024 0.000008829 0.000039806 7 6 0.000011184 -0.000018145 -0.000036680 8 1 0.000002570 0.000005560 0.000004366 9 1 -0.000006672 -0.000000314 -0.000004274 10 8 0.000056919 0.000028181 0.000083830 11 6 -0.000094811 -0.000077359 -0.000005650 12 6 -0.000028630 0.000055537 -0.000388410 13 8 0.000285161 -0.000008497 0.000089388 14 8 -0.000215691 -0.000021550 0.000113011 15 1 0.000029460 0.000012812 0.000034813 16 1 -0.000011739 0.000013588 0.000040046 17 1 -0.000002207 0.000003610 0.000003940 18 1 -0.000008034 0.000004464 -0.000002408 19 1 -0.000112457 -0.000005485 -0.000085520 20 1 0.000070550 0.000107479 -0.000086451 21 1 0.000098211 -0.000146479 -0.000115910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408749 RMS 0.000099310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299094 RMS 0.000059796 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.07D-06 DEPred=-7.08D-07 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 2.5227D-01 1.4345D-01 Trust test= 1.51D+00 RLast= 4.78D-02 DXMaxT set to 1.50D-01 ITU= 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00026 0.00252 0.01122 0.01509 0.02051 Eigenvalues --- 0.02112 0.02117 0.02141 0.02170 0.02177 Eigenvalues --- 0.02183 0.02228 0.02473 0.05762 0.07033 Eigenvalues --- 0.07087 0.07346 0.08251 0.12146 0.14633 Eigenvalues --- 0.15979 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16870 0.22001 0.22956 0.23852 Eigenvalues --- 0.24218 0.24992 0.25002 0.25029 0.25469 Eigenvalues --- 0.27160 0.31035 0.32851 0.33012 0.33682 Eigenvalues --- 0.34186 0.34583 0.35207 0.35236 0.35594 Eigenvalues --- 0.35936 0.38995 0.41778 0.41919 0.44264 Eigenvalues --- 0.45431 0.45898 0.47008 0.48975 0.57257 Eigenvalues --- 0.83516 1.35411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.68210878D-06. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 2.47180 -1.47180 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00933512 RMS(Int)= 0.00010976 Iteration 2 RMS(Cart)= 0.00011416 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 -0.00012 0.00058 -0.00026 0.00032 2.85349 R2 2.06394 0.00014 -0.00032 0.00031 -0.00000 2.06394 R3 2.07008 0.00015 -0.00053 0.00035 -0.00019 2.06989 R4 2.06816 0.00021 -0.00024 0.00042 0.00018 2.06834 R5 2.64880 0.00002 -0.00003 0.00005 0.00002 2.64883 R6 2.62789 -0.00002 -0.00003 -0.00002 -0.00005 2.62784 R7 2.61275 -0.00004 0.00003 -0.00005 -0.00002 2.61273 R8 2.05338 -0.00001 0.00003 -0.00001 0.00002 2.05340 R9 2.65828 0.00002 0.00001 0.00003 0.00004 2.65832 R10 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R11 2.64656 -0.00003 0.00002 -0.00006 -0.00004 2.64653 R12 2.53434 -0.00003 0.00001 -0.00003 -0.00003 2.53432 R13 2.63716 0.00001 0.00003 0.00002 0.00005 2.63721 R14 2.04182 0.00000 -0.00001 0.00002 0.00000 2.04182 R15 2.05296 -0.00000 0.00000 -0.00001 -0.00000 2.05296 R16 2.72721 -0.00004 0.00011 -0.00008 0.00003 2.72724 R17 2.94935 -0.00017 0.00098 -0.00046 0.00053 2.94988 R18 2.06771 -0.00001 -0.00002 0.00003 0.00001 2.06772 R19 2.06784 -0.00001 0.00013 -0.00008 0.00005 2.06790 R20 2.34645 0.00030 -0.00041 0.00018 -0.00023 2.34622 R21 2.37018 0.00024 -0.00045 0.00018 -0.00026 2.36992 A1 1.93851 0.00004 -0.00067 0.00016 -0.00051 1.93801 A2 1.95157 0.00003 -0.00049 0.00012 -0.00037 1.95120 A3 1.94966 0.00004 -0.00010 0.00014 0.00004 1.94970 A4 1.87468 -0.00003 0.00070 -0.00011 0.00058 1.87526 A5 1.87743 -0.00004 0.00016 -0.00014 0.00001 1.87745 A6 1.86798 -0.00004 0.00049 -0.00020 0.00030 1.86827 A7 2.11357 -0.00001 -0.00013 -0.00000 -0.00014 2.11343 A8 2.12560 -0.00000 0.00015 -0.00001 0.00014 2.12575 A9 2.04398 0.00001 0.00000 0.00001 0.00001 2.04399 A10 2.12326 -0.00001 0.00000 -0.00001 -0.00001 2.12326 A11 2.08399 -0.00000 0.00012 -0.00003 0.00009 2.08407 A12 2.07593 0.00001 -0.00012 0.00004 -0.00008 2.07586 A13 2.10919 -0.00000 0.00002 -0.00002 0.00000 2.10919 A14 2.11721 0.00001 -0.00007 0.00004 -0.00003 2.11717 A15 2.05678 -0.00000 0.00006 -0.00002 0.00003 2.05682 A16 2.06065 0.00001 -0.00004 0.00004 0.00000 2.06066 A17 2.02871 -0.00001 0.00001 -0.00000 0.00001 2.02872 A18 2.19382 -0.00000 0.00002 -0.00004 -0.00001 2.19380 A19 2.09551 -0.00001 0.00001 -0.00002 -0.00001 2.09550 A20 2.09926 0.00001 -0.00007 0.00003 -0.00004 2.09922 A21 2.08841 -0.00000 0.00007 -0.00001 0.00005 2.08846 A22 2.13377 -0.00000 0.00001 -0.00001 0.00000 2.13377 A23 2.08132 0.00001 -0.00004 0.00002 -0.00003 2.08130 A24 2.06809 -0.00000 0.00003 -0.00001 0.00002 2.06811 A25 2.07826 -0.00005 0.00020 -0.00018 0.00002 2.07828 A26 1.97888 -0.00017 0.00057 -0.00032 0.00025 1.97913 A27 1.90445 0.00005 0.00002 -0.00001 0.00001 1.90446 A28 1.90385 0.00009 -0.00046 0.00027 -0.00019 1.90366 A29 1.89074 0.00000 0.00045 -0.00019 0.00027 1.89101 A30 1.89004 0.00002 -0.00037 0.00012 -0.00025 1.88979 A31 1.89422 0.00001 -0.00025 0.00015 -0.00010 1.89412 A32 2.06943 0.00001 -0.00022 0.00003 -0.00019 2.06924 A33 1.93077 -0.00002 -0.00008 -0.00003 -0.00011 1.93066 A34 2.28299 0.00001 0.00030 0.00000 0.00030 2.28329 D1 3.02530 0.00001 0.02702 0.00031 0.02732 3.05262 D2 -0.12543 0.00001 0.02908 0.00033 0.02941 -0.09602 D3 -1.16393 0.00002 0.02712 0.00035 0.02747 -1.13646 D4 1.96852 0.00002 0.02918 0.00038 0.02956 1.99808 D5 0.92914 0.00001 0.02734 0.00028 0.02763 0.95676 D6 -2.22160 0.00001 0.02940 0.00031 0.02972 -2.19188 D7 3.13098 0.00000 0.00232 0.00007 0.00239 3.13337 D8 -0.01172 0.00000 0.00247 0.00007 0.00254 -0.00917 D9 -0.00188 0.00000 0.00035 0.00005 0.00039 -0.00149 D10 3.13860 0.00000 0.00050 0.00005 0.00054 3.13915 D11 -3.13086 -0.00000 -0.00232 -0.00009 -0.00241 -3.13327 D12 0.01163 -0.00000 -0.00250 -0.00007 -0.00257 0.00906 D13 0.00194 -0.00000 -0.00034 -0.00006 -0.00040 0.00154 D14 -3.13876 -0.00000 -0.00052 -0.00004 -0.00056 -3.13932 D15 0.00019 0.00000 -0.00009 0.00002 -0.00006 0.00013 D16 3.13992 0.00000 0.00021 0.00004 0.00024 3.14016 D17 -3.14031 -0.00000 -0.00024 0.00002 -0.00021 -3.14052 D18 -0.00058 0.00000 0.00006 0.00004 0.00009 -0.00048 D19 0.00150 -0.00000 -0.00020 -0.00008 -0.00028 0.00122 D20 3.14100 0.00000 0.00009 0.00004 0.00013 3.14114 D21 -3.13829 -0.00000 -0.00048 -0.00009 -0.00057 -3.13887 D22 0.00121 -0.00000 -0.00019 0.00003 -0.00016 0.00105 D23 -0.00144 0.00000 0.00021 0.00007 0.00028 -0.00116 D24 3.13834 0.00000 0.00076 0.00005 0.00082 3.13916 D25 -3.14073 -0.00000 -0.00011 -0.00007 -0.00018 -3.14091 D26 -0.00094 -0.00000 0.00044 -0.00008 0.00036 -0.00058 D27 -3.14051 0.00000 -0.00022 0.00002 -0.00020 -3.14071 D28 -0.00119 0.00001 0.00009 0.00015 0.00025 -0.00094 D29 -0.00029 0.00000 0.00006 0.00000 0.00006 -0.00023 D30 3.14041 0.00000 0.00024 -0.00001 0.00023 3.14064 D31 -3.14009 0.00000 -0.00049 0.00002 -0.00047 -3.14056 D32 0.00061 0.00000 -0.00031 0.00000 -0.00030 0.00031 D33 -3.14159 0.00002 -0.00139 0.00038 -0.00101 3.14058 D34 -1.03268 -0.00005 -0.00042 -0.00008 -0.00050 -1.03318 D35 1.03402 0.00004 -0.00098 0.00025 -0.00073 1.03329 D36 -0.00435 -0.00002 -0.00479 0.00162 -0.00317 -0.00752 D37 3.13759 0.00000 -0.00420 0.00164 -0.00256 3.13503 D38 -2.12097 0.00002 -0.00551 0.00197 -0.00354 -2.12451 D39 1.02097 0.00004 -0.00492 0.00200 -0.00293 1.01805 D40 2.11101 -0.00001 -0.00526 0.00183 -0.00343 2.10758 D41 -1.03023 0.00002 -0.00467 0.00185 -0.00281 -1.03305 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.045401 0.001800 NO RMS Displacement 0.009335 0.001200 NO Predicted change in Energy=-8.418763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000389 -0.005408 -0.000582 2 6 0 0.000106 0.002406 1.509399 3 6 0 1.200681 0.010007 2.232808 4 6 0 1.214704 0.026879 3.615229 5 6 0 0.014368 0.036922 4.348685 6 6 0 -1.192278 0.027825 3.637861 7 6 0 -1.181548 0.010733 2.242456 8 1 0 -2.132317 0.003077 1.716906 9 1 0 -2.135275 0.032797 4.165289 10 8 0 0.135724 0.052574 5.684195 11 6 0 -1.056946 0.062434 6.496751 12 6 0 -0.762509 0.078912 8.029651 13 8 0 0.420337 0.073838 8.406933 14 8 0 -1.831887 0.094648 8.684610 15 1 0 -1.650953 0.947765 6.250597 16 1 0 -1.650822 -0.828505 6.270932 17 1 0 2.145969 0.031354 4.168691 18 1 0 2.146244 0.001591 1.697484 19 1 0 -1.015565 -0.101270 -0.391867 20 1 0 0.424487 0.916449 -0.412195 21 1 0 0.588044 -0.836737 -0.401344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510001 0.000000 3 C 2.535909 1.401699 0.000000 4 C 3.814654 2.431125 1.382595 0.000000 5 C 4.349497 2.839531 2.425901 1.406721 0.000000 6 C 3.828834 2.439831 2.775022 2.407089 1.400481 7 C 2.535077 1.390592 2.382249 2.761665 2.422210 8 H 2.737691 2.142495 3.372696 3.847953 3.396419 9 H 4.681205 3.408009 3.855335 3.394843 2.157456 10 O 5.686701 4.177299 3.612204 2.333554 1.341104 11 C 6.583027 5.098494 4.825022 3.669445 2.400532 12 C 8.066757 6.565144 6.120641 4.837272 3.762289 13 O 8.418408 6.910692 6.223571 4.857329 4.078671 14 O 8.876764 7.405967 7.129473 5.914806 4.712986 15 H 6.535299 5.108685 5.015360 4.000648 2.687043 16 H 6.537071 5.107658 5.014042 3.999459 2.686421 17 H 4.689461 3.417222 2.154454 1.083326 2.139194 18 H 2.737062 2.154364 1.086615 2.132171 3.402206 19 H 1.092189 2.158043 3.437012 4.587739 4.853111 20 H 1.095339 2.169815 2.901750 4.199515 4.858779 21 H 1.094519 2.168126 2.833912 4.155887 4.863657 6 7 8 9 10 6 C 0.000000 7 C 1.395551 0.000000 8 H 2.138774 1.086380 0.000000 9 H 1.080485 2.146479 2.448565 0.000000 10 O 2.439607 3.685447 4.570103 2.732197 0.000000 11 C 2.862301 4.256434 4.899680 2.568927 1.443193 12 C 4.413063 5.802747 6.460099 4.101208 2.511709 13 O 5.034550 6.369521 7.160832 4.952210 2.737656 14 O 5.087557 6.475441 6.974779 4.529915 3.588280 15 H 2.807679 4.142894 4.656018 2.328142 2.077112 16 H 2.806532 4.141637 4.654301 2.325998 2.076610 17 H 3.380191 3.844891 4.931104 4.281246 2.517596 18 H 3.861539 3.372133 4.278605 4.941907 4.465272 19 H 4.035666 2.641922 2.388503 4.694614 6.186086 20 H 4.450454 3.232157 3.450299 5.318513 6.164059 21 H 4.498021 3.292315 3.548610 5.387643 6.166786 11 12 13 14 15 11 C 0.000000 12 C 1.561008 0.000000 13 O 2.414806 1.241568 0.000000 14 O 2.321270 1.254108 2.269372 0.000000 15 H 1.094188 2.170086 3.115088 2.585530 0.000000 16 H 1.094283 2.169239 3.109087 2.590529 1.776387 17 H 3.959734 4.834100 4.576276 6.018377 4.426145 18 H 5.770363 6.968727 6.928252 8.040778 6.003731 19 H 6.890687 8.427246 8.916914 9.115218 6.754741 20 H 7.117410 8.565932 8.859290 9.408424 6.978627 21 H 7.148302 8.587438 8.856806 9.448709 7.241953 16 17 18 19 20 16 H 0.000000 17 H 4.424296 0.000000 18 H 6.001933 2.471387 0.000000 19 H 6.732407 5.550818 3.791175 0.000000 20 H 7.212209 4.973069 2.872656 1.763496 0.000000 21 H 7.037887 4.905705 2.745152 1.764246 1.760832 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.573034 -0.305123 0.005413 2 6 0 -3.075271 -0.113454 -0.003164 3 6 0 -2.509632 1.169045 -0.000421 4 6 0 -1.140006 1.357973 0.001478 5 6 0 -0.260429 0.260154 0.000564 6 6 0 -0.812833 -1.026772 -0.003828 7 6 0 -2.198473 -1.192789 -0.005743 8 1 0 -2.599484 -2.202440 -0.010066 9 1 0 -0.170247 -1.895403 -0.006934 10 8 0 1.049064 0.549613 0.002019 11 6 0 2.006129 -0.530586 0.000082 12 6 0 3.489509 -0.044448 0.000653 13 8 0 3.713932 1.176653 -0.005565 14 8 0 4.274711 -1.022307 0.006610 15 1 0 1.846983 -1.151953 0.886548 16 1 0 1.847447 -1.147294 -0.889832 17 1 0 -0.708876 2.351815 0.002268 18 1 0 -3.160413 2.039226 -0.000666 19 1 0 -4.833692 -1.361566 -0.088728 20 1 0 -5.024879 0.063202 0.932742 21 1 0 -5.054255 0.228745 -0.820045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5244040 0.3750308 0.3404027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5683818760 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.77D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 0.000010 -0.000001 Ang= 0.06 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) = -574.291204189 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 -0.000085961 0.000042149 0.000558057 2 6 -0.000038224 0.000011197 -0.000176666 3 6 0.000052749 0.000004729 0.000071323 4 6 0.000027680 -0.000003584 -0.000060225 5 6 -0.000083610 -0.000016718 0.000009764 6 6 0.000033461 0.000016064 0.000050550 7 6 0.000013602 -0.000016286 -0.000050120 8 1 0.000002718 0.000007914 0.000005909 9 1 -0.000007248 -0.000003493 -0.000010946 10 8 0.000074826 0.000033681 0.000120032 11 6 -0.000124750 -0.000091460 0.000019493 12 6 -0.000043382 0.000034304 -0.000642612 13 8 0.000415186 0.000007287 0.000165472 14 8 -0.000321123 -0.000014215 0.000210409 15 1 0.000044804 0.000012205 0.000049974 16 1 -0.000015659 0.000019411 0.000049726 17 1 -0.000004331 0.000006352 0.000006986 18 1 -0.000014355 0.000006714 -0.000006138 19 1 -0.000085082 -0.000005099 -0.000115645 20 1 0.000065735 0.000087422 -0.000109765 21 1 0.000092966 -0.000138574 -0.000145578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642612 RMS 0.000143147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446101 RMS 0.000082348 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.30D-06 DEPred=-8.42D-07 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 2.5227D-01 2.1160D-01 Trust test= 1.54D+00 RLast= 7.05D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00015 0.00257 0.01122 0.01509 0.02052 Eigenvalues --- 0.02113 0.02117 0.02141 0.02170 0.02178 Eigenvalues --- 0.02183 0.02228 0.02473 0.05789 0.07039 Eigenvalues --- 0.07091 0.07356 0.08236 0.12134 0.14637 Eigenvalues --- 0.15981 0.15991 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.17432 0.22001 0.22957 0.23898 Eigenvalues --- 0.24273 0.24994 0.25002 0.25054 0.25526 Eigenvalues --- 0.28354 0.31105 0.32853 0.33101 0.34110 Eigenvalues --- 0.34577 0.35094 0.35225 0.35253 0.35594 Eigenvalues --- 0.35939 0.38740 0.41664 0.41798 0.42365 Eigenvalues --- 0.45443 0.45685 0.46888 0.48656 0.57201 Eigenvalues --- 0.83663 1.52332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.94474975D-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: 2.33758 -1.33758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01256919 RMS(Int)= 0.00020100 Iteration 2 RMS(Cart)= 0.00020902 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85349 -0.00019 0.00043 -0.00026 0.00017 2.85365 R2 2.06394 0.00012 -0.00001 0.00020 0.00019 2.06413 R3 2.06989 0.00014 -0.00025 0.00022 -0.00003 2.06986 R4 2.06834 0.00021 0.00024 0.00029 0.00053 2.06887 R5 2.64883 0.00004 0.00003 0.00004 0.00007 2.64890 R6 2.62784 -0.00003 -0.00007 -0.00002 -0.00009 2.62775 R7 2.61273 -0.00005 -0.00003 -0.00004 -0.00007 2.61266 R8 2.05340 -0.00001 0.00003 -0.00001 0.00002 2.05342 R9 2.65832 0.00003 0.00005 0.00003 0.00008 2.65839 R10 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 R11 2.64653 -0.00003 -0.00005 -0.00001 -0.00006 2.64646 R12 2.53432 -0.00002 -0.00003 0.00003 -0.00001 2.53431 R13 2.63721 0.00002 0.00007 0.00002 0.00009 2.63730 R14 2.04182 0.00000 0.00000 -0.00001 -0.00001 2.04181 R15 2.05296 -0.00001 -0.00000 -0.00000 -0.00001 2.05295 R16 2.72724 -0.00005 0.00004 -0.00003 0.00001 2.72725 R17 2.94988 -0.00025 0.00071 -0.00038 0.00033 2.95021 R18 2.06772 -0.00003 0.00001 0.00001 0.00002 2.06773 R19 2.06790 -0.00002 0.00007 -0.00006 0.00001 2.06791 R20 2.34622 0.00045 -0.00030 0.00020 -0.00011 2.34612 R21 2.36992 0.00038 -0.00035 0.00021 -0.00014 2.36978 A1 1.93801 0.00008 -0.00068 0.00026 -0.00042 1.93758 A2 1.95120 0.00005 -0.00049 0.00014 -0.00035 1.95085 A3 1.94970 0.00007 0.00006 0.00017 0.00022 1.94992 A4 1.87526 -0.00006 0.00078 -0.00016 0.00062 1.87588 A5 1.87745 -0.00008 0.00002 -0.00020 -0.00018 1.87726 A6 1.86827 -0.00008 0.00039 -0.00024 0.00016 1.86843 A7 2.11343 -0.00000 -0.00018 0.00002 -0.00016 2.11327 A8 2.12575 -0.00001 0.00019 -0.00002 0.00017 2.12591 A9 2.04399 0.00001 0.00001 -0.00000 0.00001 2.04400 A10 2.12326 -0.00001 -0.00001 -0.00000 -0.00001 2.12324 A11 2.08407 -0.00001 0.00012 -0.00005 0.00006 2.08413 A12 2.07586 0.00002 -0.00010 0.00006 -0.00005 2.07581 A13 2.10919 -0.00000 0.00000 0.00001 0.00001 2.10921 A14 2.11717 0.00001 -0.00004 0.00003 -0.00002 2.11716 A15 2.05682 -0.00001 0.00004 -0.00004 0.00000 2.05682 A16 2.06066 0.00001 0.00000 -0.00001 -0.00001 2.06065 A17 2.02872 -0.00002 0.00002 -0.00007 -0.00005 2.02867 A18 2.19380 0.00001 -0.00002 0.00008 0.00006 2.19387 A19 2.09550 -0.00001 -0.00001 0.00000 -0.00001 2.09549 A20 2.09922 0.00002 -0.00006 0.00005 -0.00001 2.09921 A21 2.08846 -0.00001 0.00007 -0.00005 0.00002 2.08848 A22 2.13377 -0.00001 0.00001 0.00000 0.00001 2.13378 A23 2.08130 0.00001 -0.00003 0.00001 -0.00003 2.08127 A24 2.06811 -0.00000 0.00003 -0.00001 0.00002 2.06813 A25 2.07828 -0.00005 0.00003 0.00005 0.00007 2.07835 A26 1.97913 -0.00022 0.00033 -0.00026 0.00008 1.97921 A27 1.90446 0.00007 0.00001 -0.00001 0.00001 1.90447 A28 1.90366 0.00011 -0.00025 0.00021 -0.00004 1.90362 A29 1.89101 -0.00000 0.00036 -0.00020 0.00016 1.89117 A30 1.88979 0.00003 -0.00034 0.00014 -0.00019 1.88959 A31 1.89412 0.00001 -0.00014 0.00012 -0.00001 1.89411 A32 2.06924 0.00004 -0.00026 0.00014 -0.00012 2.06912 A33 1.93066 -0.00001 -0.00015 0.00010 -0.00005 1.93061 A34 2.28329 -0.00003 0.00040 -0.00024 0.00016 2.28345 D1 3.05262 0.00001 0.03655 0.00019 0.03674 3.08937 D2 -0.09602 0.00001 0.03934 0.00026 0.03960 -0.05642 D3 -1.13646 0.00002 0.03675 0.00026 0.03700 -1.09946 D4 1.99808 0.00002 0.03954 0.00032 0.03986 2.03794 D5 0.95676 0.00000 0.03695 0.00016 0.03711 0.99387 D6 -2.19188 0.00000 0.03975 0.00023 0.03997 -2.15191 D7 3.13337 0.00000 0.00320 0.00009 0.00329 3.13666 D8 -0.00917 0.00001 0.00340 0.00014 0.00354 -0.00564 D9 -0.00149 0.00000 0.00053 0.00003 0.00056 -0.00093 D10 3.13915 0.00001 0.00073 0.00008 0.00080 3.13995 D11 -3.13327 -0.00000 -0.00322 -0.00010 -0.00332 -3.13658 D12 0.00906 -0.00001 -0.00344 -0.00011 -0.00356 0.00550 D13 0.00154 -0.00000 -0.00053 -0.00004 -0.00057 0.00098 D14 -3.13932 -0.00000 -0.00075 -0.00005 -0.00080 -3.14012 D15 0.00013 0.00000 -0.00008 0.00001 -0.00008 0.00005 D16 3.14016 0.00000 0.00032 0.00007 0.00039 3.14055 D17 -3.14052 -0.00000 -0.00028 -0.00004 -0.00032 -3.14084 D18 -0.00048 0.00000 0.00012 0.00002 0.00015 -0.00034 D19 0.00122 -0.00001 -0.00037 -0.00004 -0.00041 0.00081 D20 3.14114 -0.00000 0.00018 0.00000 0.00018 3.14132 D21 -3.13887 -0.00001 -0.00077 -0.00010 -0.00086 -3.13973 D22 0.00105 -0.00000 -0.00022 -0.00006 -0.00028 0.00077 D23 -0.00116 0.00000 0.00037 0.00003 0.00040 -0.00076 D24 3.13916 0.00000 0.00109 -0.00001 0.00108 3.14024 D25 -3.14091 -0.00000 -0.00024 -0.00001 -0.00025 -3.14116 D26 -0.00058 -0.00000 0.00048 -0.00005 0.00043 -0.00015 D27 -3.14071 0.00000 -0.00027 0.00005 -0.00022 -3.14093 D28 -0.00094 0.00001 0.00033 0.00009 0.00042 -0.00052 D29 -0.00023 0.00000 0.00009 0.00001 0.00009 -0.00014 D30 3.14064 0.00000 0.00031 0.00002 0.00033 3.14097 D31 -3.14056 0.00000 -0.00063 0.00004 -0.00059 -3.14115 D32 0.00031 0.00000 -0.00041 0.00006 -0.00035 -0.00004 D33 3.14058 0.00003 -0.00136 0.00040 -0.00095 3.13963 D34 -1.03318 -0.00007 -0.00067 -0.00002 -0.00069 -1.03387 D35 1.03329 0.00005 -0.00097 0.00024 -0.00073 1.03257 D36 -0.00752 -0.00002 -0.00424 0.00212 -0.00212 -0.00965 D37 3.13503 -0.00001 -0.00342 0.00186 -0.00156 3.13347 D38 -2.12451 0.00003 -0.00473 0.00243 -0.00230 -2.12681 D39 1.01805 0.00004 -0.00391 0.00217 -0.00174 1.01631 D40 2.10758 0.00000 -0.00458 0.00232 -0.00226 2.10532 D41 -1.03305 0.00001 -0.00376 0.00206 -0.00170 -1.03475 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.061003 0.001800 NO RMS Displacement 0.012570 0.001200 NO Predicted change in Energy=-9.809999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000230 -0.007854 -0.000713 2 6 0 0.000013 0.004227 1.509327 3 6 0 1.200607 0.016374 2.232716 4 6 0 1.214590 0.033310 3.615100 5 6 0 0.014214 0.038914 4.348614 6 6 0 -1.192381 0.025846 3.637832 7 6 0 -1.181607 0.008782 2.242379 8 1 0 -2.132339 -0.001690 1.716818 9 1 0 -2.135375 0.028359 4.165274 10 8 0 0.135625 0.055245 5.684108 11 6 0 -1.056950 0.060985 6.496854 12 6 0 -0.762416 0.077433 8.029912 13 8 0 0.420445 0.073413 8.406974 14 8 0 -1.831745 0.091354 8.684849 15 1 0 -1.653828 0.944517 6.251139 16 1 0 -1.648006 -0.831757 6.270720 17 1 0 2.145851 0.041676 4.168527 18 1 0 2.146218 0.011764 1.697412 19 1 0 -1.018245 -0.069606 -0.391782 20 1 0 0.456769 0.897556 -0.414378 21 1 0 0.558961 -0.860559 -0.399191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.535902 1.401735 0.000000 4 C 3.814654 2.431115 1.382559 0.000000 5 C 4.349603 2.839534 2.425915 1.406762 0.000000 6 C 3.829017 2.439837 2.775037 2.407090 1.400447 7 C 2.535229 1.390544 2.382245 2.761653 2.422215 8 H 2.737853 2.142432 3.372685 3.847939 3.396423 9 H 4.681410 3.408008 3.855347 3.394847 2.157419 10 O 5.686794 4.177294 3.612174 2.333547 1.341100 11 C 6.583295 5.098609 4.825083 3.669491 2.400586 12 C 8.067164 6.565416 6.120839 4.837465 3.762524 13 O 8.418597 6.910795 6.223614 4.857400 4.078786 14 O 8.877121 7.406149 7.129572 5.914886 4.713093 15 H 6.536593 5.109218 5.015673 4.000853 2.687393 16 H 6.536425 5.107416 5.013920 3.999389 2.686174 17 H 4.689423 3.417216 2.154413 1.083328 2.139233 18 H 2.737015 2.154443 1.086624 2.132117 3.402213 19 H 1.092292 2.157897 3.437831 4.588164 4.852742 20 H 1.095323 2.169631 2.887365 4.190215 4.859960 21 H 1.094800 2.168575 2.847394 4.164539 4.862865 6 7 8 9 10 6 C 0.000000 7 C 1.395599 0.000000 8 H 2.138825 1.086377 0.000000 9 H 1.080481 2.146528 2.448642 0.000000 10 O 2.439612 3.685479 4.570152 2.732219 0.000000 11 C 2.862444 4.256622 4.899912 2.569111 1.443199 12 C 4.413377 5.803101 6.460503 4.101567 2.511925 13 O 5.034698 6.369693 7.161043 4.952400 2.737783 14 O 5.087775 6.475718 6.975132 4.530201 3.588356 15 H 2.808249 4.143519 4.656645 2.328533 2.077130 16 H 2.806275 4.141445 4.654204 2.325991 2.076590 17 H 3.380190 3.844881 4.931092 4.281248 2.517574 18 H 3.861563 3.372153 4.278622 4.941928 4.465212 19 H 4.034504 2.640385 2.385794 4.693009 6.185745 20 H 4.460938 3.245388 3.471904 5.333659 6.164750 21 H 4.488927 3.280735 3.529624 5.374380 6.166395 11 12 13 14 15 11 C 0.000000 12 C 1.561181 0.000000 13 O 2.414831 1.241512 0.000000 14 O 2.321325 1.254034 2.269338 0.000000 15 H 1.094198 2.170365 3.115936 2.585051 0.000000 16 H 1.094291 2.169252 3.108279 2.591122 1.776391 17 H 3.959724 4.834210 4.576294 6.018380 4.426054 18 H 5.770386 6.968861 6.928226 8.040821 6.003899 19 H 6.889983 8.426862 8.916748 9.114435 6.749875 20 H 7.124347 8.571175 8.859841 9.417175 6.991847 21 H 7.142538 8.583452 8.856638 9.441472 7.237515 16 17 18 19 20 16 H 0.000000 17 H 4.424415 0.000000 18 H 6.001900 2.471296 0.000000 19 H 6.735459 5.551604 3.792780 0.000000 20 H 7.218804 4.958684 2.845790 1.763966 0.000000 21 H 7.025613 4.918973 2.770573 1.764438 1.761148 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.573223 -0.304899 0.002224 2 6 0 -3.075319 -0.113510 -0.002233 3 6 0 -2.509634 1.169007 0.001301 4 6 0 -1.140038 1.357877 0.003089 5 6 0 -0.260460 0.260007 0.001349 6 6 0 -0.812891 -1.026869 -0.003241 7 6 0 -2.198586 -1.192836 -0.005028 8 1 0 -2.599655 -2.202460 -0.009198 9 1 0 -0.170330 -1.895516 -0.005963 10 8 0 1.049020 0.549505 0.002984 11 6 0 2.006202 -0.530598 0.000507 12 6 0 3.489733 -0.044364 -0.000004 13 8 0 3.713967 1.176698 -0.008833 14 8 0 4.274871 -1.022171 0.007357 15 1 0 1.847565 -1.152047 0.887020 16 1 0 1.847084 -1.147266 -0.889365 17 1 0 -0.708885 2.351710 0.004858 18 1 0 -3.160347 2.039250 0.002011 19 1 0 -4.832928 -1.364342 -0.054657 20 1 0 -5.031614 0.097838 0.911846 21 1 0 -5.048457 0.197692 -0.846388 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5245564 0.3750076 0.3403855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5593147481 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.76D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000685 0.000014 -0.000000 Ang= 0.08 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) = -574.291205626 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000099513 0.000043679 0.000573143 2 6 -0.000014226 0.000010170 -0.000217288 3 6 0.000057159 -0.000002663 0.000081498 4 6 0.000028143 -0.000006256 -0.000061918 5 6 -0.000085215 -0.000016338 0.000008617 6 6 0.000037533 0.000021795 0.000051994 7 6 0.000007617 -0.000013359 -0.000047535 8 1 0.000001255 0.000009972 0.000007464 9 1 -0.000011027 -0.000006413 -0.000010585 10 8 0.000080490 0.000032483 0.000133087 11 6 -0.000135336 -0.000080502 0.000042853 12 6 -0.000046913 -0.000005312 -0.000779337 13 8 0.000473974 0.000027596 0.000203476 14 8 -0.000374433 -0.000000481 0.000260036 15 1 0.000053233 0.000006372 0.000056190 16 1 -0.000018683 0.000019483 0.000048023 17 1 -0.000006069 0.000008510 0.000009145 18 1 -0.000019202 0.000008638 -0.000008807 19 1 0.000000940 -0.000003260 -0.000118218 20 1 0.000028189 0.000010897 -0.000098049 21 1 0.000042086 -0.000065010 -0.000133789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779337 RMS 0.000159951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513675 RMS 0.000091805 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.44D-06 DEPred=-9.81D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 3.5587D-01 2.8351D-01 Trust test= 1.47D+00 RLast= 9.45D-02 DXMaxT set to 2.84D-01 ITU= 1 1 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00011 0.00255 0.01123 0.01509 0.02052 Eigenvalues --- 0.02113 0.02117 0.02141 0.02170 0.02178 Eigenvalues --- 0.02183 0.02228 0.02473 0.05790 0.07042 Eigenvalues --- 0.07095 0.07344 0.08260 0.12119 0.14638 Eigenvalues --- 0.15980 0.15994 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.17575 0.22001 0.22957 0.23881 Eigenvalues --- 0.24252 0.25001 0.25006 0.25054 0.25554 Eigenvalues --- 0.28358 0.31039 0.32845 0.33144 0.33945 Eigenvalues --- 0.34455 0.35174 0.35218 0.35255 0.35594 Eigenvalues --- 0.35940 0.38754 0.41723 0.41838 0.43090 Eigenvalues --- 0.45447 0.45747 0.46890 0.48763 0.57204 Eigenvalues --- 0.83669 1.43847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.63183850D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.87907 -0.87907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01113425 RMS(Int)= 0.00015847 Iteration 2 RMS(Cart)= 0.00016472 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85365 -0.00022 0.00015 -0.00026 -0.00012 2.85354 R2 2.06413 0.00004 0.00017 0.00008 0.00025 2.06439 R3 2.06986 0.00006 -0.00003 0.00008 0.00006 2.06992 R4 2.06887 0.00012 0.00047 0.00015 0.00061 2.06948 R5 2.64890 0.00004 0.00006 0.00003 0.00009 2.64899 R6 2.62775 -0.00002 -0.00008 0.00000 -0.00008 2.62767 R7 2.61266 -0.00005 -0.00006 -0.00003 -0.00009 2.61257 R8 2.05342 -0.00001 0.00002 -0.00001 0.00000 2.05342 R9 2.65839 0.00002 0.00007 0.00001 0.00008 2.65847 R10 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 R11 2.64646 -0.00004 -0.00006 -0.00003 -0.00009 2.64637 R12 2.53431 -0.00003 -0.00001 -0.00002 -0.00002 2.53429 R13 2.63730 0.00001 0.00008 -0.00000 0.00008 2.63738 R14 2.04181 0.00000 -0.00001 0.00001 0.00001 2.04182 R15 2.05295 -0.00000 -0.00001 -0.00000 -0.00001 2.05295 R16 2.72725 -0.00006 0.00001 -0.00005 -0.00004 2.72721 R17 2.95021 -0.00030 0.00029 -0.00035 -0.00007 2.95014 R18 2.06773 -0.00004 0.00002 -0.00001 0.00001 2.06774 R19 2.06791 -0.00002 0.00001 -0.00004 -0.00003 2.06788 R20 2.34612 0.00051 -0.00009 0.00019 0.00010 2.34622 R21 2.36978 0.00045 -0.00012 0.00021 0.00009 2.36987 A1 1.93758 0.00012 -0.00037 0.00034 -0.00003 1.93755 A2 1.95085 0.00007 -0.00031 0.00014 -0.00017 1.95068 A3 1.94992 0.00009 0.00020 0.00017 0.00036 1.95029 A4 1.87588 -0.00009 0.00054 -0.00020 0.00035 1.87623 A5 1.87726 -0.00011 -0.00016 -0.00024 -0.00040 1.87686 A6 1.86843 -0.00010 0.00014 -0.00026 -0.00012 1.86831 A7 2.11327 0.00001 -0.00014 0.00005 -0.00009 2.11318 A8 2.12591 -0.00002 0.00015 -0.00005 0.00009 2.12600 A9 2.04400 0.00001 0.00001 0.00000 0.00001 2.04401 A10 2.12324 -0.00001 -0.00001 -0.00001 -0.00002 2.12322 A11 2.08413 -0.00001 0.00005 -0.00006 -0.00000 2.08413 A12 2.07581 0.00002 -0.00004 0.00006 0.00002 2.07583 A13 2.10921 -0.00000 0.00001 -0.00001 -0.00000 2.10921 A14 2.11716 0.00001 -0.00001 0.00004 0.00003 2.11719 A15 2.05682 -0.00001 0.00000 -0.00003 -0.00003 2.05679 A16 2.06065 0.00002 -0.00001 0.00003 0.00002 2.06067 A17 2.02867 -0.00002 -0.00005 0.00001 -0.00004 2.02863 A18 2.19387 0.00000 0.00005 -0.00003 0.00002 2.19389 A19 2.09549 -0.00001 -0.00001 -0.00001 -0.00002 2.09547 A20 2.09921 0.00002 -0.00000 0.00003 0.00003 2.09924 A21 2.08848 -0.00001 0.00001 -0.00003 -0.00001 2.08847 A22 2.13378 -0.00001 0.00001 -0.00000 0.00000 2.13379 A23 2.08127 0.00001 -0.00002 0.00002 -0.00000 2.08127 A24 2.06813 -0.00000 0.00002 -0.00002 -0.00000 2.06813 A25 2.07835 -0.00007 0.00006 -0.00014 -0.00008 2.07827 A26 1.97921 -0.00024 0.00007 -0.00024 -0.00017 1.97904 A27 1.90447 0.00008 0.00001 -0.00002 -0.00001 1.90446 A28 1.90362 0.00012 -0.00004 0.00016 0.00012 1.90374 A29 1.89117 -0.00000 0.00014 -0.00017 -0.00003 1.89114 A30 1.88959 0.00004 -0.00017 0.00018 0.00001 1.88960 A31 1.89411 0.00001 -0.00001 0.00010 0.00009 1.89419 A32 2.06912 0.00006 -0.00010 0.00018 0.00008 2.06920 A33 1.93061 0.00000 -0.00004 0.00012 0.00008 1.93069 A34 2.28345 -0.00006 0.00014 -0.00030 -0.00016 2.28329 D1 3.08937 0.00000 0.03230 0.00007 0.03237 3.12174 D2 -0.05642 0.00000 0.03481 0.00013 0.03494 -0.02147 D3 -1.09946 0.00002 0.03253 0.00015 0.03268 -1.06678 D4 2.03794 0.00002 0.03504 0.00021 0.03525 2.07319 D5 0.99387 -0.00000 0.03262 0.00004 0.03266 1.02654 D6 -2.15191 -0.00000 0.03514 0.00009 0.03523 -2.11668 D7 3.13666 0.00000 0.00289 0.00009 0.00298 3.13964 D8 -0.00564 0.00001 0.00311 0.00016 0.00327 -0.00237 D9 -0.00093 0.00000 0.00049 0.00004 0.00053 -0.00040 D10 3.13995 0.00001 0.00071 0.00011 0.00082 3.14077 D11 -3.13658 -0.00000 -0.00292 -0.00009 -0.00301 -3.13959 D12 0.00550 -0.00001 -0.00313 -0.00013 -0.00326 0.00224 D13 0.00098 -0.00000 -0.00050 -0.00004 -0.00054 0.00044 D14 -3.14012 -0.00001 -0.00071 -0.00008 -0.00079 -3.14091 D15 0.00005 0.00000 -0.00007 0.00001 -0.00006 -0.00001 D16 3.14055 0.00000 0.00035 0.00009 0.00044 3.14099 D17 -3.14084 -0.00000 -0.00028 -0.00006 -0.00035 -3.14119 D18 -0.00034 0.00000 0.00013 0.00002 0.00015 -0.00018 D19 0.00081 -0.00001 -0.00036 -0.00005 -0.00041 0.00040 D20 3.14132 0.00000 0.00016 0.00004 0.00020 3.14151 D21 -3.13973 -0.00001 -0.00076 -0.00014 -0.00090 -3.14063 D22 0.00077 -0.00000 -0.00024 -0.00005 -0.00029 0.00048 D23 -0.00076 0.00000 0.00035 0.00005 0.00041 -0.00036 D24 3.14024 0.00000 0.00095 0.00001 0.00096 3.14120 D25 -3.14116 -0.00000 -0.00022 -0.00005 -0.00027 -3.14142 D26 -0.00015 -0.00000 0.00038 -0.00009 0.00029 0.00014 D27 -3.14093 0.00000 -0.00019 -0.00001 -0.00020 -3.14113 D28 -0.00052 0.00001 0.00037 0.00009 0.00046 -0.00006 D29 -0.00014 -0.00000 0.00008 -0.00001 0.00007 -0.00007 D30 3.14097 0.00000 0.00029 0.00003 0.00032 3.14129 D31 -3.14115 0.00000 -0.00052 0.00004 -0.00048 3.14156 D32 -0.00004 0.00000 -0.00031 0.00008 -0.00023 -0.00027 D33 3.13963 0.00003 -0.00084 0.00045 -0.00039 3.13924 D34 -1.03387 -0.00007 -0.00061 0.00006 -0.00055 -1.03442 D35 1.03257 0.00006 -0.00064 0.00026 -0.00038 1.03219 D36 -0.00965 -0.00001 -0.00187 0.00240 0.00053 -0.00911 D37 3.13347 -0.00002 -0.00138 0.00192 0.00054 3.13401 D38 -2.12681 0.00005 -0.00202 0.00270 0.00068 -2.12613 D39 1.01631 0.00004 -0.00153 0.00221 0.00069 1.01700 D40 2.10532 0.00002 -0.00199 0.00258 0.00059 2.10590 D41 -1.03475 -0.00000 -0.00150 0.00209 0.00060 -1.03416 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.053550 0.001800 NO RMS Displacement 0.011135 0.001200 NO Predicted change in Energy=-8.184203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000157 -0.009893 -0.000602 2 6 0 -0.000062 0.005886 1.509342 3 6 0 1.200558 0.021735 2.232710 4 6 0 1.214519 0.038569 3.615051 5 6 0 0.014110 0.040394 4.348613 6 6 0 -1.192431 0.024189 3.637895 7 6 0 -1.181637 0.007302 2.242399 8 1 0 -2.132350 -0.005339 1.716857 9 1 0 -2.135431 0.024649 4.165340 10 8 0 0.135552 0.057195 5.684086 11 6 0 -1.057031 0.059433 6.496799 12 6 0 -0.762321 0.076325 8.029783 13 8 0 0.420627 0.076070 8.406768 14 8 0 -1.831575 0.086493 8.685002 15 1 0 -1.656267 0.941461 6.251396 16 1 0 -1.645687 -0.834842 6.270539 17 1 0 2.145743 0.050213 4.168483 18 1 0 2.146156 0.020429 1.697363 19 1 0 -1.019592 -0.041268 -0.391964 20 1 0 0.484938 0.879950 -0.416124 21 1 0 0.532509 -0.880662 -0.397244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510027 0.000000 3 C 2.535823 1.401785 0.000000 4 C 3.814542 2.431107 1.382513 0.000000 5 C 4.349529 2.839516 2.425912 1.406804 0.000000 6 C 3.829013 2.439839 2.775058 2.407101 1.400401 7 C 2.535201 1.390501 2.382259 2.761651 2.422198 8 H 2.737870 2.142391 3.372701 3.847934 3.396399 9 H 4.681416 3.408001 3.855371 3.394875 2.157397 10 O 5.686703 4.177260 3.612131 2.333543 1.341088 11 C 6.583161 5.098508 4.824996 3.669449 2.400503 12 C 8.066932 6.565222 6.120614 4.837270 3.762333 13 O 8.418332 6.910599 6.223362 4.857183 4.078621 14 O 8.877111 7.406148 7.129523 5.914845 4.713062 15 H 6.537220 5.109343 5.015693 4.000868 2.687501 16 H 6.535711 5.107240 5.013870 3.999405 2.686032 17 H 4.689324 3.417231 2.154391 1.083328 2.139252 18 H 2.736908 2.154487 1.086625 2.132089 3.402226 19 H 1.092427 2.157923 3.438306 4.588441 4.852657 20 H 1.095352 2.169478 2.874886 4.182175 4.860993 21 H 1.095124 2.169026 2.859593 4.172366 4.862123 6 7 8 9 10 6 C 0.000000 7 C 1.395640 0.000000 8 H 2.138857 1.086374 0.000000 9 H 1.080485 2.146561 2.448669 0.000000 10 O 2.439574 3.685469 4.570141 2.732217 0.000000 11 C 2.862326 4.256544 4.899832 2.569019 1.443178 12 C 4.413206 5.802965 6.460393 4.101466 2.511740 13 O 5.034560 6.369570 7.160952 4.952352 2.737631 14 O 5.087797 6.475788 6.975238 4.530287 3.588307 15 H 2.808365 4.143668 4.656729 2.328470 2.077109 16 H 2.806098 4.141311 4.654131 2.326035 2.076649 17 H 3.380178 3.844879 4.931088 4.281251 2.517532 18 H 3.861585 3.372157 4.278628 4.941954 4.465180 19 H 4.034095 2.639789 2.384669 4.692383 6.185663 20 H 4.470007 3.256798 3.490492 5.346745 6.165351 21 H 4.480683 3.270244 3.512418 5.362337 6.166014 11 12 13 14 15 11 C 0.000000 12 C 1.561146 0.000000 13 O 2.414898 1.241565 0.000000 14 O 2.321396 1.254082 2.269348 0.000000 15 H 1.094202 2.170313 3.115769 2.585371 0.000000 16 H 1.094275 2.169217 3.108519 2.590955 1.776438 17 H 3.959660 4.833958 4.575997 6.018249 4.425847 18 H 5.770314 6.968637 6.927962 8.040759 6.003826 19 H 6.889601 8.426496 8.916596 9.114107 6.745764 20 H 7.130178 8.575244 8.859672 9.424771 7.003168 21 H 7.137104 8.579463 8.856550 9.434590 7.232930 16 17 18 19 20 16 H 0.000000 17 H 4.424579 0.000000 18 H 6.001958 2.471299 0.000000 19 H 6.738746 5.552061 3.793554 0.000000 20 H 7.224371 4.946247 2.822278 1.764323 0.000000 21 H 7.014696 4.931016 2.793421 1.764547 1.761356 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.573143 -0.304769 -0.000262 2 6 0 -3.075272 -0.113553 -0.001263 3 6 0 -2.509558 1.169006 0.002117 4 6 0 -1.140001 1.357837 0.003537 5 6 0 -0.260425 0.259912 0.001639 6 6 0 -0.812846 -1.026922 -0.002216 7 6 0 -2.198585 -1.192862 -0.003634 8 1 0 -2.599673 -2.202479 -0.006926 9 1 0 -0.170313 -1.895595 -0.004138 10 8 0 1.049039 0.549428 0.003150 11 6 0 2.006140 -0.530718 0.000757 12 6 0 3.489585 -0.044338 -0.000474 13 8 0 3.713789 1.176784 -0.009283 14 8 0 4.274941 -1.022034 0.006357 15 1 0 1.847880 -1.151711 0.887662 16 1 0 1.846778 -1.147793 -0.888771 17 1 0 -0.708793 2.351645 0.005595 18 1 0 -3.160267 2.039252 0.003271 19 1 0 -4.832637 -1.365673 -0.023525 20 1 0 -5.037305 0.128356 0.892348 21 1 0 -5.043184 0.169014 -0.868529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5245837 0.3750200 0.3403960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5619767382 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.75D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000626 0.000013 -0.000002 Ang= 0.07 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) = -574.291206834 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000085689 0.000032189 0.000436245 2 6 0.000015745 0.000006752 -0.000200326 3 6 0.000042943 -0.000007235 0.000065729 4 6 0.000017658 -0.000007213 -0.000043141 5 6 -0.000059759 -0.000009221 -0.000001024 6 6 0.000025050 0.000020840 0.000032061 7 6 -0.000002740 -0.000009154 -0.000031182 8 1 0.000000641 0.000009209 0.000006596 9 1 -0.000008231 -0.000007588 -0.000012387 10 8 0.000068006 0.000023163 0.000124383 11 6 -0.000109284 -0.000062036 0.000077652 12 6 -0.000037499 -0.000017999 -0.000687035 13 8 0.000416681 0.000032484 0.000161303 14 8 -0.000340219 0.000003681 0.000213963 15 1 0.000047845 0.000000924 0.000053194 16 1 -0.000018061 0.000016544 0.000039258 17 1 -0.000005655 0.000008401 0.000008168 18 1 -0.000018838 0.000008008 -0.000008898 19 1 0.000085077 -0.000004663 -0.000086995 20 1 -0.000018543 -0.000063675 -0.000060237 21 1 -0.000015128 0.000026588 -0.000087327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687035 RMS 0.000136426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446409 RMS 0.000081399 Search for a local minimum. Step number 11 out of a maximum of 106 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 4 5 6 7 8 9 10 11 DE= -1.21D-06 DEPred=-8.18D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 4.7680D-01 2.4984D-01 Trust test= 1.48D+00 RLast= 8.33D-02 DXMaxT set to 2.84D-01 ITU= 1 1 1 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00011 0.00241 0.01124 0.01509 0.02050 Eigenvalues --- 0.02112 0.02115 0.02141 0.02170 0.02177 Eigenvalues --- 0.02183 0.02228 0.02473 0.05747 0.07035 Eigenvalues --- 0.07094 0.07316 0.08246 0.12101 0.14641 Eigenvalues --- 0.15980 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16995 0.22001 0.22958 0.23832 Eigenvalues --- 0.24216 0.25000 0.25023 0.25067 0.25558 Eigenvalues --- 0.26118 0.30826 0.32300 0.32879 0.33180 Eigenvalues --- 0.34236 0.34722 0.35200 0.35237 0.35594 Eigenvalues --- 0.35939 0.38861 0.41757 0.41903 0.43723 Eigenvalues --- 0.45446 0.45631 0.46819 0.48496 0.57194 Eigenvalues --- 0.83349 1.07435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.51858661D-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. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.91070 -2.00000 1.08930 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00755503 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85354 -0.00020 -0.00029 -0.00028 -0.00057 2.85297 R2 2.06439 -0.00005 0.00002 0.00003 0.00005 2.06444 R3 2.06992 -0.00004 0.00008 -0.00017 -0.00008 2.06983 R4 2.06948 0.00000 -0.00002 0.00037 0.00035 2.06983 R5 2.64899 0.00003 0.00001 0.00007 0.00008 2.64907 R6 2.62767 -0.00001 0.00003 -0.00006 -0.00003 2.62764 R7 2.61257 -0.00004 -0.00000 -0.00007 -0.00008 2.61250 R8 2.05342 -0.00001 -0.00002 -0.00001 -0.00003 2.05340 R9 2.65847 0.00001 -0.00001 0.00006 0.00005 2.65852 R10 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 R11 2.64637 -0.00002 -0.00001 -0.00004 -0.00004 2.64633 R12 2.53429 -0.00001 -0.00001 0.00004 0.00003 2.53432 R13 2.63738 0.00000 -0.00003 0.00006 0.00003 2.63741 R14 2.04182 0.00000 0.00001 -0.00002 -0.00001 2.04181 R15 2.05295 -0.00000 0.00000 -0.00001 -0.00001 2.05294 R16 2.72721 -0.00005 -0.00005 -0.00004 -0.00009 2.72713 R17 2.95014 -0.00030 -0.00042 -0.00048 -0.00090 2.94924 R18 2.06774 -0.00004 -0.00001 -0.00002 -0.00003 2.06771 R19 2.06788 -0.00001 -0.00004 -0.00005 -0.00009 2.06779 R20 2.34622 0.00045 0.00021 0.00021 0.00042 2.34663 R21 2.36987 0.00040 0.00023 0.00021 0.00045 2.37032 A1 1.93755 0.00012 0.00043 0.00024 0.00067 1.93822 A2 1.95068 0.00007 0.00023 -0.00005 0.00018 1.95086 A3 1.95029 0.00008 0.00009 0.00048 0.00057 1.95086 A4 1.87623 -0.00009 -0.00036 0.00018 -0.00018 1.87605 A5 1.87686 -0.00011 -0.00017 -0.00061 -0.00078 1.87608 A6 1.86831 -0.00010 -0.00028 -0.00029 -0.00057 1.86774 A7 2.11318 0.00002 0.00009 -0.00003 0.00007 2.11324 A8 2.12600 -0.00002 -0.00010 0.00003 -0.00006 2.12594 A9 2.04401 0.00001 -0.00000 -0.00000 -0.00000 2.04400 A10 2.12322 -0.00001 -0.00000 -0.00001 -0.00001 2.12321 A11 2.08413 -0.00001 -0.00007 -0.00005 -0.00012 2.08401 A12 2.07583 0.00002 0.00007 0.00006 0.00013 2.07596 A13 2.10921 -0.00000 -0.00002 0.00002 0.00001 2.10921 A14 2.11719 0.00001 0.00004 0.00003 0.00008 2.11727 A15 2.05679 -0.00001 -0.00003 -0.00005 -0.00008 2.05670 A16 2.06067 0.00001 0.00003 -0.00002 0.00001 2.06068 A17 2.02863 -0.00002 0.00002 -0.00012 -0.00010 2.02853 A18 2.19389 0.00001 -0.00005 0.00014 0.00009 2.19398 A19 2.09547 -0.00000 -0.00000 -0.00000 -0.00001 2.09547 A20 2.09924 0.00002 0.00003 0.00007 0.00010 2.09934 A21 2.08847 -0.00001 -0.00003 -0.00007 -0.00010 2.08837 A22 2.13379 -0.00001 -0.00001 0.00001 0.00000 2.13379 A23 2.08127 0.00001 0.00003 0.00000 0.00003 2.08130 A24 2.06813 -0.00000 -0.00002 -0.00001 -0.00003 2.06809 A25 2.07827 -0.00005 -0.00015 0.00010 -0.00005 2.07822 A26 1.97904 -0.00021 -0.00024 -0.00033 -0.00057 1.97848 A27 1.90446 0.00007 -0.00002 0.00002 0.00000 1.90446 A28 1.90374 0.00010 0.00016 0.00028 0.00043 1.90417 A29 1.89114 -0.00001 -0.00021 -0.00022 -0.00042 1.89072 A30 1.88960 0.00004 0.00022 0.00012 0.00034 1.88995 A31 1.89419 0.00001 0.00009 0.00014 0.00024 1.89443 A32 2.06920 0.00004 0.00020 0.00007 0.00027 2.06947 A33 1.93069 -0.00001 0.00013 0.00002 0.00015 1.93084 A34 2.28329 -0.00003 -0.00032 -0.00010 -0.00042 2.28287 D1 3.12174 -0.00000 -0.01054 0.03160 0.02106 -3.14039 D2 -0.02147 -0.00000 -0.01132 0.03412 0.02281 0.00133 D3 -1.06678 0.00001 -0.01054 0.03195 0.02141 -1.04537 D4 2.07319 0.00001 -0.01132 0.03448 0.02316 2.09635 D5 1.02654 -0.00001 -0.01068 0.03188 0.02120 1.04774 D6 -2.11668 -0.00001 -0.01146 0.03441 0.02295 -2.09373 D7 3.13964 0.00000 -0.00087 0.00292 0.00206 -3.14148 D8 -0.00237 0.00001 -0.00087 0.00328 0.00240 0.00004 D9 -0.00040 0.00000 -0.00012 0.00051 0.00039 -0.00001 D10 3.14077 0.00001 -0.00013 0.00087 0.00073 3.14151 D11 -3.13959 -0.00000 0.00087 -0.00296 -0.00208 3.14151 D12 0.00224 -0.00000 0.00091 -0.00324 -0.00233 -0.00009 D13 0.00044 -0.00000 0.00013 -0.00053 -0.00040 0.00004 D14 -3.14091 -0.00000 0.00016 -0.00081 -0.00065 -3.14156 D15 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00004 D16 3.14099 0.00000 -0.00003 0.00051 0.00048 3.14147 D17 -3.14119 -0.00000 0.00004 -0.00040 -0.00037 -3.14156 D18 -0.00018 0.00000 -0.00002 0.00016 0.00013 -0.00005 D19 0.00040 -0.00000 0.00007 -0.00041 -0.00034 0.00006 D20 3.14151 -0.00000 -0.00002 0.00015 0.00013 -3.14154 D21 -3.14063 -0.00001 0.00013 -0.00095 -0.00082 -3.14145 D22 0.00048 -0.00000 0.00004 -0.00039 -0.00035 0.00013 D23 -0.00036 0.00000 -0.00007 0.00040 0.00033 -0.00003 D24 3.14120 0.00000 -0.00031 0.00086 0.00055 -3.14143 D25 -3.14142 -0.00000 0.00003 -0.00022 -0.00019 3.14157 D26 0.00014 -0.00000 -0.00021 0.00024 0.00003 0.00017 D27 -3.14113 0.00000 0.00006 -0.00017 -0.00012 -3.14124 D28 -0.00006 0.00001 -0.00004 0.00044 0.00040 0.00034 D29 -0.00007 -0.00000 -0.00003 0.00008 0.00005 -0.00002 D30 3.14129 0.00000 -0.00006 0.00036 0.00029 3.14158 D31 3.14156 0.00000 0.00021 -0.00038 -0.00018 3.14138 D32 -0.00027 0.00001 0.00018 -0.00011 0.00007 -0.00020 D33 3.13924 0.00003 0.00068 0.00010 0.00078 3.14002 D34 -1.03442 -0.00006 0.00025 -0.00038 -0.00013 -1.03455 D35 1.03219 0.00005 0.00045 -0.00003 0.00041 1.03260 D36 -0.00911 -0.00000 0.00280 0.00212 0.00492 -0.00420 D37 3.13401 -0.00002 0.00220 0.00188 0.00407 3.13808 D38 -2.12613 0.00005 0.00312 0.00246 0.00558 -2.12055 D39 1.01700 0.00003 0.00252 0.00222 0.00474 1.02173 D40 2.10590 0.00002 0.00300 0.00234 0.00534 2.11125 D41 -1.03416 -0.00000 0.00240 0.00210 0.00450 -1.02966 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.036321 0.001800 NO RMS Displacement 0.007555 0.001200 NO Predicted change in Energy=-5.807333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000062 -0.010949 -0.000218 2 6 0 -0.000043 0.007066 1.509400 3 6 0 1.200524 0.024701 2.232895 4 6 0 1.214326 0.041172 3.615201 5 6 0 0.013830 0.040832 4.348672 6 6 0 -1.192610 0.023276 3.637860 7 6 0 -1.181671 0.006802 2.242344 8 1 0 -2.132336 -0.006635 1.716743 9 1 0 -2.135707 0.022577 4.165125 10 8 0 0.135262 0.057619 5.684160 11 6 0 -1.057320 0.057839 6.496798 12 6 0 -0.761930 0.076082 8.029150 13 8 0 0.421317 0.083770 8.405840 14 8 0 -1.830956 0.079634 8.685263 15 1 0 -1.657872 0.939009 6.251606 16 1 0 -1.644641 -0.837374 6.271005 17 1 0 2.145430 0.054647 4.168791 18 1 0 2.146089 0.025436 1.697518 19 1 0 -1.019585 -0.022048 -0.392525 20 1 0 0.503504 0.867886 -0.417075 21 1 0 0.514622 -0.893054 -0.396063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509725 0.000000 3 C 2.535640 1.401826 0.000000 4 C 3.814277 2.431102 1.382473 0.000000 5 C 4.349220 2.839507 2.425905 1.406830 0.000000 6 C 3.828702 2.439841 2.775071 2.407109 1.400378 7 C 2.534877 1.390487 2.382281 2.761652 2.422188 8 H 2.737620 2.142394 3.372736 3.847932 3.396370 9 H 4.681045 3.407958 3.855380 3.394920 2.157436 10 O 5.686402 4.177259 3.612077 2.333504 1.341103 11 C 6.582837 5.098486 4.824917 3.669367 2.400437 12 C 8.065901 6.564478 6.119676 4.836295 3.761511 13 O 8.417146 6.909727 6.222211 4.856017 4.077807 14 O 8.876822 7.406114 7.129232 5.914453 4.712830 15 H 6.537282 5.109348 5.015618 4.000783 2.687465 16 H 6.535737 5.107902 5.014426 3.999854 2.686473 17 H 4.689145 3.417262 2.154400 1.083327 2.139221 18 H 2.736713 2.154439 1.086610 2.132120 3.402261 19 H 1.092454 2.158155 3.438590 4.588707 4.852922 20 H 1.095308 2.169303 2.866904 4.177077 4.861701 21 H 1.095308 2.169304 2.867779 4.177631 4.861629 6 7 8 9 10 6 C 0.000000 7 C 1.395656 0.000000 8 H 2.138848 1.086371 0.000000 9 H 1.080482 2.146513 2.448559 0.000000 10 O 2.439624 3.685511 4.570178 2.732397 0.000000 11 C 2.862345 4.256577 4.899872 2.569214 1.443133 12 C 4.412674 5.802422 6.459979 4.101318 2.510830 13 O 5.034089 6.369002 7.160541 4.952352 2.736797 14 O 5.087921 6.475962 6.975568 4.530759 3.587913 15 H 2.808327 4.143665 4.656645 2.328428 2.077059 16 H 2.806866 4.142111 4.655027 2.327099 2.076885 17 H 3.380146 3.844878 4.931083 4.281259 2.517366 18 H 3.861586 3.372116 4.278588 4.941950 4.465174 19 H 4.034353 2.640008 2.384840 4.692536 6.185962 20 H 4.475787 3.264014 3.502230 5.355048 6.165809 21 H 4.475135 3.263179 3.500867 5.354162 6.165777 11 12 13 14 15 11 C 0.000000 12 C 1.560670 0.000000 13 O 2.414847 1.241785 0.000000 14 O 2.321286 1.254318 2.269544 0.000000 15 H 1.094185 2.169566 3.113710 2.586730 0.000000 16 H 1.094228 2.169022 3.110340 2.589259 1.776538 17 H 3.959449 4.832760 4.574495 6.017541 4.425531 18 H 5.770266 6.967689 6.926747 8.040423 6.003703 19 H 6.889890 8.426187 8.916201 9.114544 6.743554 20 H 7.134002 8.577120 8.858071 9.429932 7.010557 21 H 7.133493 8.576305 8.856432 9.429652 7.229639 16 17 18 19 20 16 H 0.000000 17 H 4.424889 0.000000 18 H 6.002571 2.471445 0.000000 19 H 6.742261 5.552370 3.793683 0.000000 20 H 7.228613 4.938365 2.807011 1.764195 0.000000 21 H 7.008231 4.939186 2.808628 1.764215 1.761100 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572755 -0.304468 -0.001181 2 6 0 -3.075166 -0.113425 -0.000335 3 6 0 -2.509239 1.169089 0.001263 4 6 0 -1.139692 1.357694 0.001923 5 6 0 -0.260270 0.259611 0.001051 6 6 0 -0.812871 -1.027124 -0.000574 7 6 0 -2.198652 -1.192858 -0.001247 8 1 0 -2.599860 -2.202428 -0.002523 9 1 0 -0.170557 -1.895958 -0.001135 10 8 0 1.049225 0.549061 0.001859 11 6 0 2.006178 -0.531157 0.000596 12 6 0 3.488948 -0.044247 -0.000510 13 8 0 3.712964 1.177157 -0.004802 14 8 0 4.275046 -1.021670 0.002534 15 1 0 1.848168 -1.150921 0.888384 16 1 0 1.847159 -1.149360 -0.888153 17 1 0 -0.708246 2.351400 0.003045 18 1 0 -3.159912 2.039346 0.001935 19 1 0 -4.833011 -1.365469 -0.001186 20 1 0 -5.040761 0.149266 0.879043 21 1 0 -5.039740 0.149057 -0.882056 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5246336 0.3750762 0.3404416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.5814610163 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.75D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000450 0.000008 -0.000000 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) = -574.291208206 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000026574 0.000007461 0.000149673 2 6 -0.000003751 -0.000002877 -0.000088777 3 6 0.000017011 -0.000002592 0.000028367 4 6 0.000007562 -0.000001423 -0.000020805 5 6 -0.000030760 -0.000001305 -0.000002345 6 6 0.000016489 0.000010306 0.000023845 7 6 -0.000003364 -0.000000626 -0.000008269 8 1 0.000002759 0.000002712 0.000002787 9 1 -0.000007017 -0.000004465 -0.000000073 10 8 0.000028777 0.000004047 0.000050390 11 6 -0.000040236 -0.000033370 0.000056644 12 6 -0.000007430 -0.000001266 -0.000267398 13 8 0.000168010 0.000014266 0.000042400 14 8 -0.000148777 -0.000001024 0.000064397 15 1 0.000017148 0.000002818 0.000021332 16 1 -0.000006816 0.000009954 0.000011502 17 1 -0.000002107 0.000003286 0.000002852 18 1 -0.000004949 0.000001895 -0.000002681 19 1 0.000070118 -0.000002915 -0.000018388 20 1 -0.000022436 -0.000050841 -0.000019806 21 1 -0.000023658 0.000045959 -0.000025647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267398 RMS 0.000054233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173485 RMS 0.000035814 Search for a local minimum. Step number 12 out of a maximum of 106 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 4 5 6 7 8 9 10 11 12 DE= -1.37D-06 DEPred=-5.81D-07 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 4.7680D-01 1.6720D-01 Trust test= 2.36D+00 RLast= 5.57D-02 DXMaxT set to 2.84D-01 ITU= 1 1 1 1 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00014 0.00202 0.01116 0.01509 0.02048 Eigenvalues --- 0.02107 0.02116 0.02141 0.02170 0.02175 Eigenvalues --- 0.02183 0.02228 0.02473 0.05579 0.07019 Eigenvalues --- 0.07086 0.07284 0.08244 0.12064 0.14354 Eigenvalues --- 0.15327 0.15983 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.16028 0.22001 0.22945 0.23235 Eigenvalues --- 0.24018 0.24374 0.25003 0.25054 0.25135 Eigenvalues --- 0.25630 0.30867 0.32332 0.32882 0.33223 Eigenvalues --- 0.34271 0.34727 0.35205 0.35237 0.35594 Eigenvalues --- 0.35941 0.38411 0.40099 0.41808 0.41963 Eigenvalues --- 0.45397 0.45501 0.46785 0.48145 0.57200 Eigenvalues --- 0.79153 0.86688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.15374759D-07. 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: 1.85846 -1.42166 0.56320 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131278 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85297 -0.00009 -0.00042 0.00002 -0.00040 2.85256 R2 2.06444 -0.00006 -0.00010 -0.00004 -0.00014 2.06430 R3 2.06983 -0.00004 -0.00010 0.00002 -0.00008 2.06975 R4 2.06983 -0.00004 -0.00005 -0.00002 -0.00006 2.06977 R5 2.64907 0.00001 0.00001 0.00002 0.00003 2.64910 R6 2.62764 0.00000 0.00002 0.00001 0.00003 2.62767 R7 2.61250 -0.00002 -0.00002 -0.00002 -0.00004 2.61245 R8 2.05340 -0.00000 -0.00002 0.00001 -0.00001 2.05339 R9 2.65852 0.00001 -0.00000 0.00001 0.00000 2.65853 R10 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 R11 2.64633 -0.00002 0.00001 -0.00006 -0.00005 2.64628 R12 2.53432 -0.00002 0.00004 -0.00006 -0.00002 2.53430 R13 2.63741 0.00000 -0.00002 0.00001 -0.00000 2.63741 R14 2.04181 0.00001 -0.00001 0.00003 0.00002 2.04184 R15 2.05294 -0.00000 -0.00000 -0.00001 -0.00001 2.05293 R16 2.72713 -0.00003 -0.00005 -0.00003 -0.00008 2.72704 R17 2.94924 -0.00015 -0.00074 -0.00007 -0.00081 2.94843 R18 2.06771 -0.00001 -0.00003 0.00003 -0.00000 2.06771 R19 2.06779 -0.00001 -0.00006 -0.00001 -0.00007 2.06772 R20 2.34663 0.00017 0.00030 -0.00003 0.00027 2.34690 R21 2.37032 0.00016 0.00033 -0.00003 0.00031 2.37063 A1 1.93822 0.00004 0.00059 -0.00020 0.00039 1.93861 A2 1.95086 0.00004 0.00025 0.00007 0.00032 1.95118 A3 1.95086 0.00004 0.00029 0.00004 0.00033 1.95118 A4 1.87605 -0.00004 -0.00035 0.00003 -0.00031 1.87574 A5 1.87608 -0.00004 -0.00044 0.00006 -0.00038 1.87570 A6 1.86774 -0.00005 -0.00042 0.00001 -0.00041 1.86733 A7 2.11324 0.00000 0.00011 -0.00007 0.00004 2.11328 A8 2.12594 -0.00000 -0.00010 0.00007 -0.00004 2.12590 A9 2.04400 0.00000 -0.00001 0.00000 -0.00000 2.04400 A10 2.12321 -0.00000 0.00000 -0.00001 -0.00001 2.12321 A11 2.08401 -0.00000 -0.00010 0.00004 -0.00006 2.08395 A12 2.07596 0.00001 0.00010 -0.00003 0.00007 2.07603 A13 2.10921 -0.00000 0.00001 -0.00002 -0.00001 2.10920 A14 2.11727 0.00000 0.00005 -0.00000 0.00005 2.11731 A15 2.05670 -0.00000 -0.00005 0.00002 -0.00003 2.05667 A16 2.06068 0.00001 -0.00000 0.00005 0.00005 2.06073 A17 2.02853 0.00000 -0.00006 0.00008 0.00002 2.02855 A18 2.19398 -0.00001 0.00007 -0.00014 -0.00007 2.19391 A19 2.09547 -0.00001 0.00000 -0.00003 -0.00003 2.09544 A20 2.09934 0.00001 0.00007 -0.00003 0.00005 2.09939 A21 2.08837 -0.00000 -0.00008 0.00006 -0.00002 2.08836 A22 2.13379 -0.00000 -0.00000 0.00001 0.00000 2.13379 A23 2.08130 0.00000 0.00003 -0.00002 0.00001 2.08131 A24 2.06809 -0.00000 -0.00003 0.00001 -0.00001 2.06808 A25 2.07822 -0.00005 -0.00000 -0.00026 -0.00026 2.07796 A26 1.97848 -0.00008 -0.00039 0.00004 -0.00035 1.97812 A27 1.90446 0.00003 0.00001 -0.00003 -0.00002 1.90443 A28 1.90417 0.00004 0.00030 -0.00005 0.00025 1.90442 A29 1.89072 -0.00001 -0.00034 0.00001 -0.00034 1.89038 A30 1.88995 0.00002 0.00029 0.00007 0.00036 1.89031 A31 1.89443 0.00000 0.00016 -0.00003 0.00012 1.89455 A32 2.06947 0.00000 0.00019 -0.00006 0.00013 2.06960 A33 1.93084 -0.00003 0.00008 -0.00009 -0.00001 1.93083 A34 2.28287 0.00003 -0.00027 0.00016 -0.00012 2.28276 D1 -3.14039 -0.00000 -0.00016 0.00005 -0.00010 -3.14049 D2 0.00133 -0.00000 -0.00010 -0.00003 -0.00013 0.00120 D3 -1.04537 0.00000 -0.00003 0.00000 -0.00002 -1.04539 D4 2.09635 0.00000 0.00003 -0.00008 -0.00005 2.09630 D5 1.04774 -0.00000 -0.00019 0.00009 -0.00010 1.04764 D6 -2.09373 -0.00000 -0.00014 0.00001 -0.00013 -2.09386 D7 -3.14148 -0.00000 0.00009 -0.00007 0.00002 -3.14147 D8 0.00004 0.00000 0.00022 -0.00013 0.00010 0.00013 D9 -0.00001 0.00000 0.00003 0.00001 0.00005 0.00003 D10 3.14151 0.00000 0.00017 -0.00005 0.00012 -3.14155 D11 3.14151 -0.00000 -0.00009 0.00006 -0.00004 3.14147 D12 -0.00009 -0.00000 -0.00017 0.00011 -0.00005 -0.00014 D13 0.00004 -0.00000 -0.00004 -0.00002 -0.00007 -0.00003 D14 -3.14156 -0.00000 -0.00011 0.00003 -0.00008 3.14155 D15 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D16 3.14147 0.00000 0.00016 -0.00005 0.00012 3.14159 D17 -3.14156 -0.00000 -0.00012 0.00007 -0.00005 3.14158 D18 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00001 D19 0.00006 -0.00000 -0.00006 -0.00003 -0.00009 -0.00003 D20 -3.14154 -0.00000 0.00000 -0.00003 -0.00002 -3.14157 D21 -3.14145 -0.00000 -0.00020 0.00003 -0.00017 3.14156 D22 0.00013 -0.00000 -0.00014 0.00003 -0.00011 0.00003 D23 -0.00003 0.00000 0.00005 0.00001 0.00007 0.00004 D24 -3.14143 -0.00000 -0.00007 -0.00002 -0.00009 -3.14152 D25 3.14157 -0.00000 -0.00002 0.00001 -0.00000 3.14157 D26 0.00017 -0.00000 -0.00014 -0.00003 -0.00016 0.00001 D27 -3.14124 0.00000 0.00001 -0.00007 -0.00006 -3.14130 D28 0.00034 0.00000 0.00008 -0.00007 0.00001 0.00035 D29 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D30 3.14158 0.00000 0.00007 -0.00004 0.00002 -3.14158 D31 3.14138 0.00000 0.00012 0.00005 0.00017 3.14155 D32 -0.00020 0.00000 0.00019 -0.00001 0.00018 -0.00002 D33 3.14002 0.00002 0.00089 0.00020 0.00109 3.14111 D34 -1.03455 -0.00002 0.00020 0.00021 0.00041 -1.03414 D35 1.03260 0.00002 0.00057 0.00012 0.00069 1.03329 D36 -0.00420 -0.00000 0.00392 -0.00003 0.00389 -0.00031 D37 3.13808 -0.00001 0.00319 0.00005 0.00325 3.14133 D38 -2.12055 0.00002 0.00441 -0.00002 0.00439 -2.11616 D39 1.02173 0.00001 0.00368 0.00006 0.00375 1.02548 D40 2.11125 0.00001 0.00426 -0.00003 0.00423 2.11547 D41 -1.02966 -0.00000 0.00353 0.00006 0.00359 -1.02607 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010075 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-2.365851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000171 -0.010622 0.000161 2 6 0 -0.000032 0.007123 1.509568 3 6 0 1.200579 0.024196 2.233033 4 6 0 1.214423 0.040397 3.615320 5 6 0 0.013935 0.040302 4.348809 6 6 0 -1.192532 0.023379 3.638085 7 6 0 -1.181647 0.007193 2.242566 8 1 0 -2.132336 -0.005730 1.717011 9 1 0 -2.135631 0.022801 4.165373 10 8 0 0.135362 0.056766 5.684291 11 6 0 -1.057404 0.057279 6.496582 12 6 0 -0.761969 0.076647 8.028476 13 8 0 0.421374 0.089102 8.405207 14 8 0 -1.831066 0.076606 8.684794 15 1 0 -1.657732 0.938517 6.251096 16 1 0 -1.644832 -0.837907 6.271143 17 1 0 2.145519 0.053547 4.168930 18 1 0 2.146088 0.024773 1.697568 19 1 0 -1.019505 -0.021390 -0.392439 20 1 0 0.503578 0.867962 -0.416885 21 1 0 0.514170 -0.892652 -0.396199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509511 0.000000 3 C 2.535494 1.401842 0.000000 4 C 3.814081 2.431090 1.382452 0.000000 5 C 4.348968 2.839469 2.425879 1.406832 0.000000 6 C 3.828494 2.439857 2.775095 2.407123 1.400349 7 C 2.534675 1.390503 2.382306 2.761649 2.422142 8 H 2.737466 2.142409 3.372759 3.847922 3.396316 9 H 4.680843 3.407980 3.855417 3.394957 2.157450 10 O 5.686144 4.177213 3.612053 2.333512 1.341092 11 C 6.582236 5.098123 4.824669 3.669217 2.400205 12 C 8.064849 6.563653 6.118947 4.835637 3.760758 13 O 8.416201 6.908990 6.221504 4.855339 4.077102 14 O 8.875958 7.405497 7.128734 5.914041 4.712337 15 H 6.536249 5.108576 5.015053 4.000401 2.686998 16 H 6.535635 5.108037 5.014571 4.000019 2.686658 17 H 4.689002 3.417272 2.154407 1.083326 2.139201 18 H 2.736580 2.154411 1.086605 2.132139 3.402263 19 H 1.092379 2.158186 3.438598 4.588724 4.852961 20 H 1.095263 2.169306 2.867022 4.177181 4.861749 21 H 1.095274 2.169319 2.867861 4.177705 4.861660 6 7 8 9 10 6 C 0.000000 7 C 1.395655 0.000000 8 H 2.138832 1.086364 0.000000 9 H 1.080495 2.146513 2.448530 0.000000 10 O 2.439544 3.685436 4.570084 2.732339 0.000000 11 C 2.861890 4.256125 4.899363 2.568716 1.443090 12 C 4.411775 5.801527 6.459047 4.100417 2.510140 13 O 5.033336 6.368244 7.159777 4.951653 2.736099 14 O 5.087223 6.475251 6.974780 4.529992 3.587514 15 H 2.807439 4.142745 4.655618 2.327480 2.077003 16 H 2.807024 4.142242 4.655137 2.327224 2.076999 17 H 3.380132 3.844874 4.931071 4.281262 2.517352 18 H 3.861605 3.372114 4.278577 4.941982 4.465199 19 H 4.034484 2.640143 2.385040 4.692690 6.185989 20 H 4.475812 3.263983 3.502126 5.355073 6.165871 21 H 4.475197 3.263218 3.500897 5.354198 6.165812 11 12 13 14 15 11 C 0.000000 12 C 1.560242 0.000000 13 O 2.414673 1.241926 0.000000 14 O 2.321034 1.254481 2.269760 0.000000 15 H 1.094184 2.168938 3.111975 2.587629 0.000000 16 H 1.094191 2.168888 3.111717 2.587804 1.776584 17 H 3.959380 4.832196 4.573837 6.017208 4.425303 18 H 5.770091 6.967057 6.926125 8.040011 6.003215 19 H 6.889574 8.425422 8.915543 9.113967 6.742797 20 H 7.133715 8.576241 8.856788 9.429601 7.009865 21 H 7.133207 8.575734 8.856478 9.428893 7.228891 16 17 18 19 20 16 H 0.000000 17 H 4.425014 0.000000 18 H 6.002740 2.471530 0.000000 19 H 6.742481 5.552394 3.793578 0.000000 20 H 7.228788 4.938516 2.807084 1.763895 0.000000 21 H 7.008404 4.939331 2.808680 1.763879 1.760768 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572305 -0.304622 -0.000435 2 6 0 -3.074947 -0.113459 -0.000078 3 6 0 -2.509088 1.169102 0.000058 4 6 0 -1.139571 1.357771 0.000237 5 6 0 -0.260108 0.259717 0.000296 6 6 0 -0.812587 -1.027040 0.000205 7 6 0 -2.198358 -1.192852 0.000016 8 1 0 -2.599492 -2.202445 -0.000040 9 1 0 -0.170231 -1.895860 0.000312 10 8 0 1.049372 0.549185 0.000505 11 6 0 2.006029 -0.531238 0.000210 12 6 0 3.488341 -0.044303 -0.000186 13 8 0 3.712411 1.177242 -0.000551 14 8 0 4.274633 -1.021784 -0.000125 15 1 0 1.847767 -1.150220 0.888496 16 1 0 1.847333 -1.150105 -0.888088 17 1 0 -0.708127 2.351477 0.000336 18 1 0 -3.159859 2.039278 0.000027 19 1 0 -4.832851 -1.365474 0.000625 20 1 0 -5.040479 0.149852 0.879263 21 1 0 -5.039821 0.147895 -0.881504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5243556 0.3751550 0.3405034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6111257043 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.74D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000033 0.000000 -0.000005 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) = -574.291208504 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000004400 -0.000001704 -0.000001908 2 6 -0.000021659 -0.000000361 -0.000001711 3 6 0.000006109 0.000000277 0.000008736 4 6 0.000004461 -0.000000298 -0.000007380 5 6 -0.000009469 0.000004221 -0.000005051 6 6 -0.000001165 -0.000000637 0.000001860 7 6 0.000007820 0.000000420 -0.000008391 8 1 0.000000963 -0.000000372 -0.000002103 9 1 0.000004419 -0.000000551 -0.000006808 10 8 0.000004623 -0.000004789 0.000003029 11 6 0.000002173 -0.000003351 0.000021476 12 6 0.000000553 0.000001833 -0.000005421 13 8 -0.000000680 0.000000644 -0.000002865 14 8 -0.000004564 -0.000000286 0.000000156 15 1 -0.000001274 0.000001128 0.000001817 16 1 -0.000000214 0.000001994 0.000000885 17 1 0.000000360 0.000000273 0.000000266 18 1 0.000000960 -0.000000456 0.000000767 19 1 0.000002364 0.000000554 0.000002845 20 1 -0.000000111 -0.000002884 -0.000000191 21 1 -0.000000068 0.000004346 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021659 RMS 0.000005158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035671 RMS 0.000005861 Search for a local minimum. Step number 13 out of a maximum of 106 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 4 5 6 7 8 9 10 11 12 13 DE= -2.98D-07 DEPred=-2.37D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.70D-03 DXMaxT set to 2.84D-01 ITU= 0 1 1 1 1 1 0 0 1 0 -1 0 0 Eigenvalues --- 0.00011 0.00189 0.01100 0.01510 0.02049 Eigenvalues --- 0.02107 0.02116 0.02141 0.02170 0.02176 Eigenvalues --- 0.02183 0.02228 0.02473 0.05504 0.07022 Eigenvalues --- 0.07083 0.07298 0.08258 0.12056 0.14068 Eigenvalues --- 0.15443 0.15982 0.16000 0.16000 0.16007 Eigenvalues --- 0.16012 0.16069 0.21998 0.22944 0.23158 Eigenvalues --- 0.24018 0.24329 0.25004 0.25026 0.25244 Eigenvalues --- 0.26457 0.31005 0.32415 0.32889 0.33274 Eigenvalues --- 0.34290 0.34744 0.35209 0.35237 0.35594 Eigenvalues --- 0.35948 0.37396 0.39740 0.41833 0.41972 Eigenvalues --- 0.45403 0.45510 0.46793 0.48082 0.57376 Eigenvalues --- 0.79404 0.87086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.70846421D-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: 1.11748 -0.15346 0.03598 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034522 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 -0.00000 -0.00003 0.00001 -0.00001 2.85255 R2 2.06430 -0.00000 -0.00002 0.00001 -0.00001 2.06429 R3 2.06975 -0.00000 -0.00001 0.00000 -0.00000 2.06974 R4 2.06977 -0.00000 -0.00002 0.00000 -0.00002 2.06975 R5 2.64910 0.00001 0.00000 0.00001 0.00001 2.64911 R6 2.62767 -0.00001 0.00000 -0.00003 -0.00002 2.62765 R7 2.61245 -0.00001 -0.00000 -0.00001 -0.00001 2.61244 R8 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R9 2.65853 0.00001 -0.00000 0.00001 0.00001 2.65854 R10 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 R11 2.64628 0.00001 -0.00000 0.00002 0.00001 2.64629 R12 2.53430 0.00002 -0.00000 0.00004 0.00004 2.53433 R13 2.63741 0.00001 -0.00000 0.00002 0.00002 2.63742 R14 2.04184 -0.00001 0.00000 -0.00002 -0.00002 2.04182 R15 2.05293 0.00000 -0.00000 0.00000 0.00000 2.05293 R16 2.72704 0.00001 -0.00001 0.00003 0.00003 2.72707 R17 2.94843 -0.00001 -0.00006 0.00001 -0.00005 2.94838 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06772 -0.00000 -0.00001 -0.00000 -0.00001 2.06771 R20 2.34690 -0.00000 0.00002 -0.00001 0.00001 2.34691 R21 2.37063 0.00000 0.00002 -0.00001 0.00001 2.37064 A1 1.93861 -0.00000 0.00002 -0.00003 -0.00001 1.93860 A2 1.95118 0.00000 0.00003 -0.00001 0.00002 1.95120 A3 1.95118 0.00000 0.00002 0.00000 0.00002 1.95120 A4 1.87574 0.00000 -0.00003 0.00001 -0.00002 1.87572 A5 1.87570 0.00000 -0.00002 0.00003 0.00001 1.87571 A6 1.86733 -0.00000 -0.00003 0.00000 -0.00003 1.86731 A7 2.11328 -0.00000 0.00000 -0.00001 -0.00001 2.11327 A8 2.12590 0.00000 -0.00000 0.00002 0.00002 2.12592 A9 2.04400 -0.00000 -0.00000 -0.00001 -0.00001 2.04399 A10 2.12321 0.00000 -0.00000 0.00001 0.00001 2.12321 A11 2.08395 -0.00000 -0.00000 0.00000 0.00000 2.08395 A12 2.07603 -0.00000 0.00000 -0.00001 -0.00001 2.07602 A13 2.10920 0.00000 -0.00000 0.00002 0.00002 2.10922 A14 2.11731 -0.00000 0.00000 -0.00001 -0.00001 2.11731 A15 2.05667 -0.00000 -0.00000 -0.00001 -0.00001 2.05666 A16 2.06073 -0.00001 0.00001 -0.00003 -0.00003 2.06070 A17 2.02855 -0.00002 0.00001 -0.00007 -0.00007 2.02848 A18 2.19391 0.00002 -0.00001 0.00010 0.00009 2.19400 A19 2.09544 0.00000 -0.00000 0.00001 0.00001 2.09545 A20 2.09939 0.00000 0.00000 0.00002 0.00002 2.09941 A21 2.08836 -0.00000 0.00000 -0.00003 -0.00003 2.08833 A22 2.13379 0.00000 0.00000 0.00000 0.00000 2.13380 A23 2.08131 -0.00000 0.00000 -0.00002 -0.00002 2.08130 A24 2.06808 0.00000 -0.00000 0.00001 0.00001 2.06809 A25 2.07796 0.00004 -0.00003 0.00017 0.00014 2.07810 A26 1.97812 0.00000 -0.00002 0.00001 -0.00001 1.97812 A27 1.90443 0.00000 -0.00000 0.00001 0.00001 1.90444 A28 1.90442 0.00000 0.00001 0.00001 0.00002 1.90445 A29 1.89038 -0.00000 -0.00002 -0.00002 -0.00004 1.89033 A30 1.89031 0.00000 0.00003 -0.00001 0.00002 1.89033 A31 1.89455 0.00000 0.00001 -0.00001 0.00000 1.89455 A32 2.06960 -0.00000 0.00001 -0.00001 -0.00000 2.06960 A33 1.93083 -0.00000 -0.00001 0.00001 -0.00000 1.93083 A34 2.28276 0.00000 0.00000 0.00000 0.00001 2.28276 D1 -3.14049 0.00000 -0.00077 0.00001 -0.00076 -3.14125 D2 0.00120 0.00000 -0.00084 0.00001 -0.00083 0.00037 D3 -1.04539 -0.00000 -0.00077 -0.00000 -0.00077 -1.04617 D4 2.09630 -0.00000 -0.00084 -0.00000 -0.00084 2.09546 D5 1.04764 -0.00000 -0.00077 -0.00000 -0.00078 1.04686 D6 -2.09386 -0.00000 -0.00084 -0.00000 -0.00085 -2.09470 D7 -3.14147 -0.00000 -0.00007 -0.00001 -0.00009 -3.14155 D8 0.00013 -0.00000 -0.00008 -0.00002 -0.00009 0.00004 D9 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 D10 -3.14155 -0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D11 3.14147 0.00000 0.00007 0.00001 0.00008 3.14156 D12 -0.00014 0.00000 0.00008 0.00002 0.00009 -0.00005 D13 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D14 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D15 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14159 D18 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D19 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D20 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D21 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D22 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D23 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 D24 -3.14152 -0.00000 -0.00003 -0.00002 -0.00005 -3.14157 D25 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D26 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 D27 -3.14130 -0.00000 -0.00000 -0.00005 -0.00005 -3.14135 D28 0.00035 -0.00000 -0.00001 -0.00007 -0.00009 0.00027 D29 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D30 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D31 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D32 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 D33 3.14111 0.00000 0.00010 0.00010 0.00020 3.14131 D34 -1.03414 -0.00000 0.00005 0.00009 0.00014 -1.03400 D35 1.03329 0.00000 0.00007 0.00009 0.00016 1.03344 D36 -0.00031 -0.00000 0.00028 -0.00001 0.00027 -0.00004 D37 3.14133 -0.00000 0.00023 -0.00001 0.00023 3.14156 D38 -2.11616 0.00000 0.00031 -0.00001 0.00030 -2.11586 D39 1.02548 -0.00000 0.00027 -0.00001 0.00026 1.02574 D40 2.11547 0.00000 0.00030 0.00001 0.00031 2.11579 D41 -1.02607 0.00000 0.00026 0.00001 0.00027 -1.02580 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-6.668615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3825 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4068 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3411 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0805 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0864 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4431 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5602 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0942 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0942 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2419 -DE/DX = 0.0 ! ! R21 R(12,14) 1.2545 -DE/DX = 0.0 ! ! A1 A(2,1,19) 111.0742 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.7942 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.7946 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.4718 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.4697 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0823 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8051 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.1126 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6507 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.4017 -DE/DX = 0.0 ! ! A12 A(4,3,18) 118.9476 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8484 -DE/DX = 0.0 ! ! A14 A(3,4,17) 121.3132 -DE/DX = 0.0 ! ! A15 A(5,4,17) 117.8384 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.0711 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.2271 -DE/DX = 0.0 ! ! A18 A(6,5,10) 125.7018 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0598 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2862 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6539 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.2573 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2504 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4923 -DE/DX = 0.0 ! ! A25 A(5,10,11) 119.0581 -DE/DX = 0.0 ! ! A26 A(10,11,12) 113.338 -DE/DX = 0.0 ! ! A27 A(10,11,15) 109.1161 -DE/DX = 0.0 ! ! A28 A(10,11,16) 109.1154 -DE/DX = 0.0 ! ! A29 A(12,11,15) 108.3107 -DE/DX = 0.0 ! ! A30 A(12,11,16) 108.3065 -DE/DX = 0.0 ! ! A31 A(15,11,16) 108.5499 -DE/DX = 0.0 ! ! A32 A(11,12,13) 118.5795 -DE/DX = 0.0 ! ! A33 A(11,12,14) 110.6282 -DE/DX = 0.0 ! ! A34 A(13,12,14) 130.7923 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.937 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) 0.0686 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.8966 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 120.109 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 60.0252 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -119.9693 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9928 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.0075 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0019 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -179.9978 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9932 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.008 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0015 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9974 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) 179.9997 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 179.9994 -DE/DX = 0.0 ! ! D18 D(18,3,4,17) -0.0006 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0017 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.9984 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) 179.9983 -DE/DX = 0.0 ! ! D22 D(17,4,5,10) 0.0015 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0021 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.996 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.9985 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0004 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -179.9833 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0202 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) -0.0005 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.9993 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 179.9975 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.0013 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 179.9725 -DE/DX = 0.0 ! ! D34 D(5,10,11,15) -59.2521 -DE/DX = 0.0 ! ! D35 D(5,10,11,16) 59.2029 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) -0.0178 -DE/DX = 0.0 ! ! D37 D(10,11,12,14) 179.9851 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.2472 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 58.7557 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 121.2078 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -58.7894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000171 -0.010622 0.000161 2 6 0 -0.000032 0.007123 1.509568 3 6 0 1.200579 0.024196 2.233033 4 6 0 1.214423 0.040397 3.615320 5 6 0 0.013935 0.040302 4.348809 6 6 0 -1.192532 0.023379 3.638085 7 6 0 -1.181647 0.007193 2.242566 8 1 0 -2.132336 -0.005730 1.717011 9 1 0 -2.135631 0.022801 4.165373 10 8 0 0.135362 0.056766 5.684291 11 6 0 -1.057404 0.057279 6.496582 12 6 0 -0.761969 0.076647 8.028476 13 8 0 0.421374 0.089102 8.405207 14 8 0 -1.831066 0.076606 8.684794 15 1 0 -1.657732 0.938517 6.251096 16 1 0 -1.644832 -0.837907 6.271143 17 1 0 2.145519 0.053547 4.168930 18 1 0 2.146088 0.024773 1.697568 19 1 0 -1.019505 -0.021390 -0.392439 20 1 0 0.503578 0.867962 -0.416885 21 1 0 0.514170 -0.892652 -0.396199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509511 0.000000 3 C 2.535494 1.401842 0.000000 4 C 3.814081 2.431090 1.382452 0.000000 5 C 4.348968 2.839469 2.425879 1.406832 0.000000 6 C 3.828494 2.439857 2.775095 2.407123 1.400349 7 C 2.534675 1.390503 2.382306 2.761649 2.422142 8 H 2.737466 2.142409 3.372759 3.847922 3.396316 9 H 4.680843 3.407980 3.855417 3.394957 2.157450 10 O 5.686144 4.177213 3.612053 2.333512 1.341092 11 C 6.582236 5.098123 4.824669 3.669217 2.400205 12 C 8.064849 6.563653 6.118947 4.835637 3.760758 13 O 8.416201 6.908990 6.221504 4.855339 4.077102 14 O 8.875958 7.405497 7.128734 5.914041 4.712337 15 H 6.536249 5.108576 5.015053 4.000401 2.686998 16 H 6.535635 5.108037 5.014571 4.000019 2.686658 17 H 4.689002 3.417272 2.154407 1.083326 2.139201 18 H 2.736580 2.154411 1.086605 2.132139 3.402263 19 H 1.092379 2.158186 3.438598 4.588724 4.852961 20 H 1.095263 2.169306 2.867022 4.177181 4.861749 21 H 1.095274 2.169319 2.867861 4.177705 4.861660 6 7 8 9 10 6 C 0.000000 7 C 1.395655 0.000000 8 H 2.138832 1.086364 0.000000 9 H 1.080495 2.146513 2.448530 0.000000 10 O 2.439544 3.685436 4.570084 2.732339 0.000000 11 C 2.861890 4.256125 4.899363 2.568716 1.443090 12 C 4.411775 5.801527 6.459047 4.100417 2.510140 13 O 5.033336 6.368244 7.159777 4.951653 2.736099 14 O 5.087223 6.475251 6.974780 4.529992 3.587514 15 H 2.807439 4.142745 4.655618 2.327480 2.077003 16 H 2.807024 4.142242 4.655137 2.327224 2.076999 17 H 3.380132 3.844874 4.931071 4.281262 2.517352 18 H 3.861605 3.372114 4.278577 4.941982 4.465199 19 H 4.034484 2.640143 2.385040 4.692690 6.185989 20 H 4.475812 3.263983 3.502126 5.355073 6.165871 21 H 4.475197 3.263218 3.500897 5.354198 6.165812 11 12 13 14 15 11 C 0.000000 12 C 1.560242 0.000000 13 O 2.414673 1.241926 0.000000 14 O 2.321034 1.254481 2.269760 0.000000 15 H 1.094184 2.168938 3.111975 2.587629 0.000000 16 H 1.094191 2.168888 3.111717 2.587804 1.776584 17 H 3.959380 4.832196 4.573837 6.017208 4.425303 18 H 5.770091 6.967057 6.926125 8.040011 6.003215 19 H 6.889574 8.425422 8.915543 9.113967 6.742797 20 H 7.133715 8.576241 8.856788 9.429601 7.009865 21 H 7.133207 8.575734 8.856478 9.428893 7.228891 16 17 18 19 20 16 H 0.000000 17 H 4.425014 0.000000 18 H 6.002740 2.471530 0.000000 19 H 6.742481 5.552394 3.793578 0.000000 20 H 7.228788 4.938516 2.807084 1.763895 0.000000 21 H 7.008404 4.939331 2.808680 1.763879 1.760768 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572305 -0.304622 -0.000435 2 6 0 -3.074947 -0.113459 -0.000078 3 6 0 -2.509088 1.169102 0.000058 4 6 0 -1.139571 1.357771 0.000237 5 6 0 -0.260108 0.259717 0.000296 6 6 0 -0.812587 -1.027040 0.000205 7 6 0 -2.198358 -1.192852 0.000016 8 1 0 -2.599492 -2.202445 -0.000040 9 1 0 -0.170231 -1.895860 0.000312 10 8 0 1.049372 0.549185 0.000505 11 6 0 2.006029 -0.531238 0.000210 12 6 0 3.488341 -0.044303 -0.000186 13 8 0 3.712411 1.177242 -0.000551 14 8 0 4.274633 -1.021784 -0.000125 15 1 0 1.847767 -1.150220 0.888496 16 1 0 1.847333 -1.150105 -0.888088 17 1 0 -0.708127 2.351477 0.000336 18 1 0 -3.159859 2.039278 0.000027 19 1 0 -4.832851 -1.365474 0.000625 20 1 0 -5.040479 0.149852 0.879263 21 1 0 -5.039821 0.147895 -0.881504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5243556 0.3751550 0.3405034 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02426 -18.88759 -18.88639 -10.12442 -10.08735 Alpha occ. eigenvalues -- -10.08269 -10.07927 -10.07622 -10.07593 -10.07291 Alpha occ. eigenvalues -- -10.06633 -10.06579 -0.94187 -0.84999 -0.76717 Alpha occ. eigenvalues -- -0.75772 -0.67506 -0.65062 -0.60441 -0.56028 Alpha occ. eigenvalues -- -0.51194 -0.47897 -0.41819 -0.38908 -0.36675 Alpha occ. eigenvalues -- -0.34592 -0.34331 -0.33683 -0.33495 -0.32339 Alpha occ. eigenvalues -- -0.30536 -0.27045 -0.26978 -0.26685 -0.24923 Alpha occ. eigenvalues -- -0.22880 -0.21950 -0.20341 -0.18773 -0.15850 Alpha occ. eigenvalues -- -0.11038 -0.07709 -0.06793 -0.06365 Alpha virt. eigenvalues -- 0.07613 0.08230 0.09422 0.09866 0.10103 Alpha virt. eigenvalues -- 0.12650 0.12843 0.13500 0.13752 0.15488 Alpha virt. eigenvalues -- 0.15961 0.16988 0.17207 0.17532 0.19185 Alpha virt. eigenvalues -- 0.19327 0.20390 0.21044 0.21434 0.21730 Alpha virt. eigenvalues -- 0.22563 0.23014 0.23228 0.23415 0.23847 Alpha virt. eigenvalues -- 0.23976 0.25186 0.26313 0.26548 0.26579 Alpha virt. eigenvalues -- 0.27017 0.27676 0.28458 0.29452 0.29784 Alpha virt. eigenvalues -- 0.30381 0.30686 0.30741 0.31071 0.31391 Alpha virt. eigenvalues -- 0.32644 0.33089 0.33486 0.35693 0.35706 Alpha virt. eigenvalues -- 0.35896 0.37125 0.37343 0.37988 0.38906 Alpha virt. eigenvalues -- 0.39560 0.39871 0.41713 0.41956 0.42126 Alpha virt. eigenvalues -- 0.43151 0.44077 0.44619 0.45474 0.45505 Alpha virt. eigenvalues -- 0.47056 0.48437 0.48665 0.49203 0.49962 Alpha virt. eigenvalues -- 0.50808 0.52118 0.53175 0.55145 0.56619 Alpha virt. eigenvalues -- 0.58165 0.59396 0.61112 0.61597 0.61680 Alpha virt. eigenvalues -- 0.61997 0.62351 0.63103 0.63302 0.64696 Alpha virt. eigenvalues -- 0.65520 0.66201 0.68873 0.68892 0.69319 Alpha virt. eigenvalues -- 0.71084 0.71141 0.71545 0.72800 0.73573 Alpha virt. eigenvalues -- 0.73580 0.75926 0.76065 0.76854 0.78132 Alpha virt. eigenvalues -- 0.78677 0.79484 0.80706 0.82194 0.82445 Alpha virt. eigenvalues -- 0.83000 0.83996 0.84926 0.85948 0.87270 Alpha virt. eigenvalues -- 0.87739 0.88470 0.89304 0.90737 0.92715 Alpha virt. eigenvalues -- 0.93642 0.93993 0.95196 0.96149 0.97189 Alpha virt. eigenvalues -- 0.97417 0.98710 1.00806 1.01839 1.04128 Alpha virt. eigenvalues -- 1.05746 1.06480 1.07083 1.09619 1.10084 Alpha virt. eigenvalues -- 1.13073 1.15815 1.16678 1.17492 1.20048 Alpha virt. eigenvalues -- 1.21168 1.24167 1.24182 1.24565 1.27207 Alpha virt. eigenvalues -- 1.28343 1.29243 1.30269 1.30579 1.32267 Alpha virt. eigenvalues -- 1.34079 1.34259 1.36102 1.36318 1.36697 Alpha virt. eigenvalues -- 1.39020 1.39751 1.39927 1.43100 1.44590 Alpha virt. eigenvalues -- 1.44870 1.45004 1.46020 1.46935 1.48504 Alpha virt. eigenvalues -- 1.50401 1.52328 1.54425 1.54929 1.58092 Alpha virt. eigenvalues -- 1.63538 1.63755 1.65234 1.70579 1.72861 Alpha virt. eigenvalues -- 1.73437 1.73624 1.74766 1.75050 1.75901 Alpha virt. eigenvalues -- 1.79287 1.81079 1.84142 1.84208 1.88156 Alpha virt. eigenvalues -- 1.88180 1.88460 1.89151 1.90689 1.94549 Alpha virt. eigenvalues -- 1.94911 1.96124 1.99061 2.02773 2.05075 Alpha virt. eigenvalues -- 2.05724 2.09658 2.10301 2.19125 2.20111 Alpha virt. eigenvalues -- 2.26403 2.26656 2.28032 2.31292 2.33334 Alpha virt. eigenvalues -- 2.34979 2.36286 2.40818 2.43662 2.43951 Alpha virt. eigenvalues -- 2.45988 2.46192 2.49361 2.54307 2.58631 Alpha virt. eigenvalues -- 2.60774 2.61779 2.62579 2.68486 2.72157 Alpha virt. eigenvalues -- 2.73439 2.75674 2.76216 2.78213 2.80770 Alpha virt. eigenvalues -- 2.82422 2.84822 2.86970 2.87288 2.88872 Alpha virt. eigenvalues -- 2.91057 2.92005 2.95434 2.96537 2.96614 Alpha virt. eigenvalues -- 2.99127 3.00231 3.07852 3.08114 3.11525 Alpha virt. eigenvalues -- 3.15786 3.18121 3.19363 3.21455 3.24005 Alpha virt. eigenvalues -- 3.24475 3.27250 3.28801 3.32862 3.32898 Alpha virt. eigenvalues -- 3.38690 3.41450 3.41812 3.42165 3.44779 Alpha virt. eigenvalues -- 3.46212 3.47059 3.47779 3.52380 3.53170 Alpha virt. eigenvalues -- 3.54221 3.55420 3.56914 3.57796 3.58038 Alpha virt. eigenvalues -- 3.59778 3.62978 3.63228 3.63780 3.67260 Alpha virt. eigenvalues -- 3.69059 3.69920 3.71753 3.72149 3.74266 Alpha virt. eigenvalues -- 3.74559 3.75577 3.76365 3.81659 3.82336 Alpha virt. eigenvalues -- 3.84159 3.87947 3.89471 3.91538 3.92603 Alpha virt. eigenvalues -- 3.94217 3.95732 4.01697 4.05784 4.07653 Alpha virt. eigenvalues -- 4.09021 4.12502 4.16522 4.19380 4.23277 Alpha virt. eigenvalues -- 4.27073 4.29151 4.29560 4.34606 4.42711 Alpha virt. eigenvalues -- 4.44698 4.59018 4.65573 4.77800 4.91927 Alpha virt. eigenvalues -- 4.98002 5.18258 5.24747 5.27034 5.37094 Alpha virt. eigenvalues -- 5.41000 5.44677 5.63594 5.94519 6.14618 Alpha virt. eigenvalues -- 6.31704 6.97423 7.02691 7.07176 7.08958 Alpha virt. eigenvalues -- 7.12543 7.17708 7.23003 7.23591 7.34821 Alpha virt. eigenvalues -- 7.35302 7.43839 7.45156 7.53056 7.61118 Alpha virt. eigenvalues -- 7.70284 23.79446 24.03426 24.11574 24.12792 Alpha virt. eigenvalues -- 24.18414 24.22249 24.26019 24.31855 24.35673 Alpha virt. eigenvalues -- 50.17216 50.20663 50.23345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.614373 -0.195135 -0.309407 0.314896 -0.143949 0.014914 2 C -0.195135 6.094987 0.064152 0.804173 -0.948173 -0.579247 3 C -0.309407 0.064152 7.771572 -1.898915 0.179853 -0.069072 4 C 0.314896 0.804173 -1.898915 14.419237 -0.453994 -4.302016 5 C -0.143949 -0.948173 0.179853 -0.453994 9.275183 -0.415061 6 C 0.014914 -0.579247 -0.069072 -4.302016 -0.415061 8.947577 7 C -0.089033 0.725351 -0.143268 -1.422721 -1.183010 1.584956 8 H -0.001898 -0.089422 0.026907 -0.024635 0.006618 0.001174 9 H 0.006870 0.024819 -0.015164 0.052214 -0.034562 0.390547 10 O 0.005723 -0.004065 -0.054060 -0.749181 0.534050 0.253230 11 C -0.046077 -0.206269 0.418134 -0.933217 -0.435579 0.223547 12 C -0.006352 -0.043284 0.089075 -0.177537 -0.449502 0.065746 13 O -0.000102 -0.002858 0.003716 -0.094198 -0.037544 0.074653 14 O 0.000040 0.001919 -0.002577 0.005267 0.059416 0.012993 15 H -0.000365 -0.000748 0.000535 -0.044174 -0.112139 0.085547 16 H -0.000368 -0.000757 0.000539 -0.044312 -0.112147 0.085782 17 H 0.002911 0.025777 -0.165771 0.435957 -0.005018 0.050633 18 H 0.008152 -0.049360 0.381767 -0.023472 -0.013211 -0.003426 19 H 0.450168 -0.097423 0.003808 0.006138 -0.000490 0.000832 20 H 0.412610 -0.031825 -0.032072 -0.004970 -0.001649 0.003405 21 H 0.412282 -0.031623 -0.032156 -0.004990 -0.001636 0.003446 7 8 9 10 11 12 1 C -0.089033 -0.001898 0.006870 0.005723 -0.046077 -0.006352 2 C 0.725351 -0.089422 0.024819 -0.004065 -0.206269 -0.043284 3 C -0.143268 0.026907 -0.015164 -0.054060 0.418134 0.089075 4 C -1.422721 -0.024635 0.052214 -0.749181 -0.933217 -0.177537 5 C -1.183010 0.006618 -0.034562 0.534050 -0.435579 -0.449502 6 C 1.584956 0.001174 0.390547 0.253230 0.223547 0.065746 7 C 6.197730 0.398377 -0.051122 0.010144 0.176000 0.066859 8 H 0.398377 0.628630 -0.007081 -0.000286 0.000833 -0.000105 9 H -0.051122 -0.007081 0.576318 -0.005169 -0.021490 -0.009466 10 O 0.010144 -0.000286 -0.005169 8.450822 0.174525 -0.190650 11 C 0.176000 0.000833 -0.021490 0.174525 5.970554 0.054188 12 C 0.066859 -0.000105 -0.009466 -0.190650 0.054188 5.371545 13 O 0.008597 0.000001 0.000023 0.016998 -0.026399 0.478325 14 O -0.000654 0.000003 0.000445 0.008346 0.015239 0.229518 15 H 0.024540 0.000061 -0.001336 -0.036538 0.402982 0.022103 16 H 0.024576 0.000061 -0.001339 -0.036542 0.403108 0.021854 17 H 0.005383 0.000118 -0.000452 0.003361 -0.005154 -0.003401 18 H 0.020766 -0.000585 0.000122 -0.000693 -0.000559 0.000060 19 H 0.003492 0.005782 -0.000082 -0.000007 -0.000097 -0.000004 20 H 0.008884 0.000117 0.000019 -0.000007 -0.000095 -0.000002 21 H 0.008990 0.000119 0.000019 -0.000007 -0.000095 -0.000002 13 14 15 16 17 18 1 C -0.000102 0.000040 -0.000365 -0.000368 0.002911 0.008152 2 C -0.002858 0.001919 -0.000748 -0.000757 0.025777 -0.049360 3 C 0.003716 -0.002577 0.000535 0.000539 -0.165771 0.381767 4 C -0.094198 0.005267 -0.044174 -0.044312 0.435957 -0.023472 5 C -0.037544 0.059416 -0.112139 -0.112147 -0.005018 -0.013211 6 C 0.074653 0.012993 0.085547 0.085782 0.050633 -0.003426 7 C 0.008597 -0.000654 0.024540 0.024576 0.005383 0.020766 8 H 0.000001 0.000003 0.000061 0.000061 0.000118 -0.000585 9 H 0.000023 0.000445 -0.001336 -0.001339 -0.000452 0.000122 10 O 0.016998 0.008346 -0.036538 -0.036542 0.003361 -0.000693 11 C -0.026399 0.015239 0.402982 0.403108 -0.005154 -0.000559 12 C 0.478325 0.229518 0.022103 0.021854 -0.003401 0.000060 13 O 8.287856 -0.079902 -0.001583 -0.001596 -0.000152 0.000002 14 O -0.079902 8.379786 0.003429 0.003418 0.000004 0.000000 15 H -0.001583 0.003429 0.619579 -0.060449 0.000123 -0.000001 16 H -0.001596 0.003418 -0.060449 0.619626 0.000123 -0.000001 17 H -0.000152 0.000004 0.000123 0.000123 0.576948 -0.007761 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.007761 0.626802 19 H 0.000000 0.000000 0.000000 0.000000 0.000022 -0.000128 20 H 0.000000 0.000000 0.000001 -0.000000 -0.000010 0.001660 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000010 0.001655 19 20 21 1 C 0.450168 0.412610 0.412282 2 C -0.097423 -0.031825 -0.031623 3 C 0.003808 -0.032072 -0.032156 4 C 0.006138 -0.004970 -0.004990 5 C -0.000490 -0.001649 -0.001636 6 C 0.000832 0.003405 0.003446 7 C 0.003492 0.008884 0.008990 8 H 0.005782 0.000117 0.000119 9 H -0.000082 0.000019 0.000019 10 O -0.000007 -0.000007 -0.000007 11 C -0.000097 -0.000095 -0.000095 12 C -0.000004 -0.000002 -0.000002 13 O 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 16 H 0.000000 -0.000000 0.000001 17 H 0.000022 -0.000010 -0.000010 18 H -0.000128 0.001660 0.001655 19 H 0.583895 -0.029108 -0.029137 20 H -0.029108 0.604690 -0.047398 21 H -0.029137 -0.047398 0.604742 Mulliken charges: 1 1 C -0.450250 2 C 0.539011 3 C -0.217596 4 C 0.140450 5 C 0.292542 6 C -0.430162 7 C -0.374837 8 H 0.055210 9 H 0.095865 10 O -0.379994 11 C -0.164077 12 C 0.481033 13 O -0.625838 14 O -0.636692 15 H 0.098436 16 H 0.098422 17 H 0.086369 18 H 0.058212 19 H 0.102340 20 H 0.115754 21 H 0.115801 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116355 2 C 0.539011 3 C -0.159384 4 C 0.226819 5 C 0.292542 6 C -0.334297 7 C -0.319626 10 O -0.379994 11 C 0.032780 12 C 0.481033 13 O -0.625838 14 O -0.636692 Electronic spatial extent (au): = 3107.5192 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.7126 Y= -1.2405 Z= 0.0012 Tot= 15.7615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.8180 YY= -79.6930 ZZ= -75.3811 XY= -1.5584 XZ= 0.0073 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5206 YY= 22.6044 ZZ= 26.9162 XY= -1.5584 XZ= 0.0073 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.7392 YYY= 2.6189 ZZZ= -0.0024 XYY= -31.9119 XXY= 10.6795 XXZ= 0.0279 XZZ= 13.8784 YZZ= 0.7478 YYZ= 0.0054 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5212.0601 YYYY= -480.7000 ZZZZ= -101.1603 XXXY= 62.9709 XXXZ= 0.1086 YYYX= 3.3682 YYYZ= 0.0029 ZZZX= 0.0129 ZZZY= 0.0002 XXYY= -827.9479 XXZZ= -641.7543 YYZZ= -105.6801 XXYZ= 0.0267 YYXZ= 0.0035 ZZXY= -1.4379 N-N= 6.376111257043D+02 E-N=-2.630597662062D+03 KE= 5.720614516962D+02 B after Tr= 0.000235 -0.006378 0.000073 Rot= 0.999990 -0.000072 0.000053 0.004363 Ang= -0.50 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 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 O,12,B12,11,A11,10,D10,0 O,12,B13,11,A12,10,D11,0 H,11,B14,12,A13,13,D12,0 H,11,B15,12,A14,13,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,7,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.50951104 B2=1.40184181 B3=1.38245159 B4=1.40683228 B5=1.40034948 B6=1.39565505 B7=1.08636357 B8=1.08049462 B9=1.34109198 B10=1.44308953 B11=1.56024233 B12=1.24192648 B13=1.25448101 B14=1.09418378 B15=1.09419078 B16=1.08332628 B17=1.08660485 B18=1.09237894 B19=1.09526278 B20=1.0952741 A1=121.0822587 A2=121.65071323 A3=120.84837744 A4=118.07110035 A5=120.05983604 A6=118.49225103 A7=120.28622892 A8=116.22714933 A9=119.05808325 A10=113.33801216 A11=118.57945373 A12=110.62823011 A13=108.31074422 A14=108.3065384 A15=121.31320801 A16=119.40173149 A17=111.07417409 A18=111.79421944 A19=111.7946157 D1=-179.99281523 D2=-0.00030089 D3=-0.00169098 D4=0.00207683 D5=-179.99933116 D6=-179.99596703 D7=-179.9984169 D8=-179.98332072 D9=179.97250443 D10=-0.01779766 D11=179.98506877 D12=-121.24720966 D13=121.20776099 D14=179.99974911 D15=-179.99782357 D16=-179.93695143 D17=-59.89657488 D18=60.02516178 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H9O3(1-)\ESSELMAN\16- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H9O3(-1) 2-(p-tolyloxy) acetate C1\\-1,1\C,-0.00017116,-0.0106218093,0.0001613224\C,-0.0000319 306,0.0071233077,1.5095680538\C,1.2005794084,0.0241961676,2.2330329104 \C,1.2144232555,0.0403971236,3.61532025\C,0.0139351091,0.0403024885,4. 3488086668\C,-1.1925322656,0.023378636,3.6380845896\C,-1.1816465913,0. 0071927019,2.2425658576\H,-2.1323360345,-0.0057300774,1.7170105469\H,- 2.1356312385,0.0228011611,4.165372583\O,0.1353620707,0.056765637,5.684 2906646\C,-1.0574035114,0.0572792141,6.4965821182\C,-0.7619687056,0.07 66472365,8.0284761343\O,0.4213739721,0.0891018424,8.4052073158\O,-1.83 10661011,0.0766064061,8.6847941765\H,-1.6577321806,0.9385170164,6.2510 957181\H,-1.6448320886,-0.8379069726,6.271142945\H,2.1455189154,0.0535 465978,4.1689300278\H,2.1460882347,0.0247728748,1.6975678603\H,-1.0195 047677,-0.0213896892,-0.3924387249\H,0.5035777618,0.8679622658,-0.4168 849566\H,0.5141701764,-0.892651865,-0.3961987717\\Version=ES64L-G16Rev C.01\State=1-A\HF=-574.2912085\RMSD=8.796e-09\RMSF=5.158e-06\Dipole=0. 2981309,-0.0687477,-6.1934971\Quadrupole=16.2381514,20.0049681,-36.243 1194,0.0380142,5.609453,-0.6022676\PG=C01 [X(C9H9O3)]\\@ The archive entry for this job was punched. ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 2 hours 18 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 46.6 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:19:43 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-1704971/385123/Gau-204904.chk" ----------------------------------- C9H9O3(-1) 2-(p-tolyloxy)acetate C1 ----------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.00017116,-0.0106218093,0.0001613224 C,0,-0.0000319306,0.0071233077,1.5095680538 C,0,1.2005794084,0.0241961676,2.2330329104 C,0,1.2144232555,0.0403971236,3.61532025 C,0,0.0139351091,0.0403024885,4.3488086668 C,0,-1.1925322656,0.023378636,3.6380845896 C,0,-1.1816465913,0.0071927019,2.2425658576 H,0,-2.1323360345,-0.0057300774,1.7170105469 H,0,-2.1356312385,0.0228011611,4.165372583 O,0,0.1353620707,0.056765637,5.6842906646 C,0,-1.0574035114,0.0572792141,6.4965821182 C,0,-0.7619687056,0.0766472365,8.0284761343 O,0,0.4213739721,0.0891018424,8.4052073158 O,0,-1.8310661011,0.0766064061,8.6847941765 H,0,-1.6577321806,0.9385170164,6.2510957181 H,0,-1.6448320886,-0.8379069726,6.271142945 H,0,2.1455189154,0.0535465978,4.1689300278 H,0,2.1460882347,0.0247728748,1.6975678603 H,0,-1.0195047677,-0.0213896892,-0.3924387249 H,0,0.5035777618,0.8679622658,-0.4168849566 H,0,0.5141701764,-0.892651865,-0.3961987717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3825 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4068 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4003 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3411 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3957 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0864 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4431 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5602 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.2419 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.2545 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 111.0742 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.7942 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.7946 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 107.4718 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 107.4697 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9903 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0823 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.8051 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.1126 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6507 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 119.4017 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 118.9476 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8484 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 121.3132 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 117.8384 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.0711 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 116.2271 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 125.7018 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0598 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2862 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6539 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.2573 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2504 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.4923 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 119.0581 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 113.338 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 109.1161 calculate D2E/DX2 analytically ! ! A28 A(10,11,16) 109.1154 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 108.3107 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 108.3065 calculate D2E/DX2 analytically ! ! A31 A(15,11,16) 108.5499 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 118.5795 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 110.6282 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 130.7923 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.937 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,7) 0.0686 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -59.8966 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 120.109 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 60.0252 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) -119.9693 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9928 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 0.0075 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0019 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,18) -179.9978 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.9932 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.008 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.0015 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9974 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,17) 179.9997 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,5) 179.9994 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,17) -0.0006 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0017 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.9984 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,6) 179.9983 calculate D2E/DX2 analytically ! ! D22 D(17,4,5,10) 0.0015 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0021 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.996 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.9985 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0004 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -179.9833 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0202 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) -0.0005 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.9993 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 179.9975 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) -0.0013 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) 179.9725 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,15) -59.2521 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,16) 59.2029 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) -0.0178 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,14) 179.9851 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -121.2472 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 58.7557 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,13) 121.2078 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,14) -58.7894 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 -0.000171 -0.010622 0.000161 2 6 0 -0.000032 0.007123 1.509568 3 6 0 1.200579 0.024196 2.233033 4 6 0 1.214423 0.040397 3.615320 5 6 0 0.013935 0.040302 4.348809 6 6 0 -1.192532 0.023379 3.638085 7 6 0 -1.181647 0.007193 2.242566 8 1 0 -2.132336 -0.005730 1.717011 9 1 0 -2.135631 0.022801 4.165373 10 8 0 0.135362 0.056766 5.684291 11 6 0 -1.057404 0.057279 6.496582 12 6 0 -0.761969 0.076647 8.028476 13 8 0 0.421374 0.089102 8.405207 14 8 0 -1.831066 0.076606 8.684794 15 1 0 -1.657732 0.938517 6.251096 16 1 0 -1.644832 -0.837907 6.271143 17 1 0 2.145519 0.053547 4.168930 18 1 0 2.146088 0.024773 1.697568 19 1 0 -1.019505 -0.021390 -0.392439 20 1 0 0.503578 0.867962 -0.416885 21 1 0 0.514170 -0.892652 -0.396199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509511 0.000000 3 C 2.535494 1.401842 0.000000 4 C 3.814081 2.431090 1.382452 0.000000 5 C 4.348968 2.839469 2.425879 1.406832 0.000000 6 C 3.828494 2.439857 2.775095 2.407123 1.400349 7 C 2.534675 1.390503 2.382306 2.761649 2.422142 8 H 2.737466 2.142409 3.372759 3.847922 3.396316 9 H 4.680843 3.407980 3.855417 3.394957 2.157450 10 O 5.686144 4.177213 3.612053 2.333512 1.341092 11 C 6.582236 5.098123 4.824669 3.669217 2.400205 12 C 8.064849 6.563653 6.118947 4.835637 3.760758 13 O 8.416201 6.908990 6.221504 4.855339 4.077102 14 O 8.875958 7.405497 7.128734 5.914041 4.712337 15 H 6.536249 5.108576 5.015053 4.000401 2.686998 16 H 6.535635 5.108037 5.014571 4.000019 2.686658 17 H 4.689002 3.417272 2.154407 1.083326 2.139201 18 H 2.736580 2.154411 1.086605 2.132139 3.402263 19 H 1.092379 2.158186 3.438598 4.588724 4.852961 20 H 1.095263 2.169306 2.867022 4.177181 4.861749 21 H 1.095274 2.169319 2.867861 4.177705 4.861660 6 7 8 9 10 6 C 0.000000 7 C 1.395655 0.000000 8 H 2.138832 1.086364 0.000000 9 H 1.080495 2.146513 2.448530 0.000000 10 O 2.439544 3.685436 4.570084 2.732339 0.000000 11 C 2.861890 4.256125 4.899363 2.568716 1.443090 12 C 4.411775 5.801527 6.459047 4.100417 2.510140 13 O 5.033336 6.368244 7.159777 4.951653 2.736099 14 O 5.087223 6.475251 6.974780 4.529992 3.587514 15 H 2.807439 4.142745 4.655618 2.327480 2.077003 16 H 2.807024 4.142242 4.655137 2.327224 2.076999 17 H 3.380132 3.844874 4.931071 4.281262 2.517352 18 H 3.861605 3.372114 4.278577 4.941982 4.465199 19 H 4.034484 2.640143 2.385040 4.692690 6.185989 20 H 4.475812 3.263983 3.502126 5.355073 6.165871 21 H 4.475197 3.263218 3.500897 5.354198 6.165812 11 12 13 14 15 11 C 0.000000 12 C 1.560242 0.000000 13 O 2.414673 1.241926 0.000000 14 O 2.321034 1.254481 2.269760 0.000000 15 H 1.094184 2.168938 3.111975 2.587629 0.000000 16 H 1.094191 2.168888 3.111717 2.587804 1.776584 17 H 3.959380 4.832196 4.573837 6.017208 4.425303 18 H 5.770091 6.967057 6.926125 8.040011 6.003215 19 H 6.889574 8.425422 8.915543 9.113967 6.742797 20 H 7.133715 8.576241 8.856788 9.429601 7.009865 21 H 7.133207 8.575734 8.856478 9.428893 7.228891 16 17 18 19 20 16 H 0.000000 17 H 4.425014 0.000000 18 H 6.002740 2.471530 0.000000 19 H 6.742481 5.552394 3.793578 0.000000 20 H 7.228788 4.938516 2.807084 1.763895 0.000000 21 H 7.008404 4.939331 2.808680 1.763879 1.760768 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 -4.572305 -0.304622 -0.000435 2 6 0 -3.074947 -0.113459 -0.000078 3 6 0 -2.509088 1.169102 0.000058 4 6 0 -1.139571 1.357771 0.000237 5 6 0 -0.260108 0.259717 0.000296 6 6 0 -0.812587 -1.027040 0.000205 7 6 0 -2.198358 -1.192852 0.000016 8 1 0 -2.599492 -2.202445 -0.000040 9 1 0 -0.170231 -1.895860 0.000312 10 8 0 1.049372 0.549185 0.000505 11 6 0 2.006029 -0.531238 0.000210 12 6 0 3.488341 -0.044303 -0.000186 13 8 0 3.712411 1.177242 -0.000551 14 8 0 4.274633 -1.021784 -0.000125 15 1 0 1.847767 -1.150220 0.888496 16 1 0 1.847333 -1.150105 -0.888088 17 1 0 -0.708127 2.351477 0.000336 18 1 0 -3.159859 2.039278 0.000027 19 1 0 -4.832851 -1.365474 0.000625 20 1 0 -5.040479 0.149852 0.879263 21 1 0 -5.039821 0.147895 -0.881504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5243556 0.3751550 0.3405034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6111257043 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.74D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385123/Gau-204904.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) = -574.291208504 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 378 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 377 NOA= 44 NOB= 44 NVA= 333 NVB= 333 **** Warning!!: The largest alpha MO coefficient is 0.13328796D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=2598273209. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.22D-14 1.52D-09 XBig12= 1.82D+02 7.44D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.22D-14 1.52D-09 XBig12= 5.94D+01 1.78D+00. 63 vectors produced by pass 2 Test12= 2.22D-14 1.52D-09 XBig12= 1.14D+00 1.38D-01. 63 vectors produced by pass 3 Test12= 2.22D-14 1.52D-09 XBig12= 4.57D-03 8.69D-03. 63 vectors produced by pass 4 Test12= 2.22D-14 1.52D-09 XBig12= 1.41D-05 5.19D-04. 61 vectors produced by pass 5 Test12= 2.22D-14 1.52D-09 XBig12= 2.75D-08 1.60D-05. 32 vectors produced by pass 6 Test12= 2.22D-14 1.52D-09 XBig12= 4.37D-11 8.43D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.52D-09 XBig12= 6.39D-14 3.51D-08. 2 vectors produced by pass 8 Test12= 2.22D-14 1.52D-09 XBig12= 1.06D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 413 with 66 vectors. Isotropic polarizability for W= 0.000000 131.54 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02426 -18.88759 -18.88639 -10.12442 -10.08735 Alpha occ. eigenvalues -- -10.08269 -10.07927 -10.07622 -10.07593 -10.07291 Alpha occ. eigenvalues -- -10.06633 -10.06579 -0.94187 -0.84999 -0.76717 Alpha occ. eigenvalues -- -0.75772 -0.67506 -0.65062 -0.60441 -0.56028 Alpha occ. eigenvalues -- -0.51194 -0.47897 -0.41819 -0.38908 -0.36675 Alpha occ. eigenvalues -- -0.34592 -0.34331 -0.33683 -0.33495 -0.32339 Alpha occ. eigenvalues -- -0.30536 -0.27045 -0.26978 -0.26685 -0.24923 Alpha occ. eigenvalues -- -0.22880 -0.21950 -0.20341 -0.18773 -0.15850 Alpha occ. eigenvalues -- -0.11038 -0.07709 -0.06793 -0.06365 Alpha virt. eigenvalues -- 0.07613 0.08230 0.09422 0.09866 0.10103 Alpha virt. eigenvalues -- 0.12650 0.12843 0.13500 0.13752 0.15488 Alpha virt. eigenvalues -- 0.15961 0.16988 0.17207 0.17532 0.19185 Alpha virt. eigenvalues -- 0.19327 0.20390 0.21044 0.21434 0.21730 Alpha virt. eigenvalues -- 0.22563 0.23014 0.23228 0.23415 0.23847 Alpha virt. eigenvalues -- 0.23976 0.25186 0.26313 0.26548 0.26579 Alpha virt. eigenvalues -- 0.27017 0.27676 0.28458 0.29452 0.29784 Alpha virt. eigenvalues -- 0.30381 0.30686 0.30741 0.31071 0.31391 Alpha virt. eigenvalues -- 0.32644 0.33089 0.33486 0.35693 0.35706 Alpha virt. eigenvalues -- 0.35896 0.37125 0.37343 0.37988 0.38906 Alpha virt. eigenvalues -- 0.39560 0.39871 0.41713 0.41956 0.42126 Alpha virt. eigenvalues -- 0.43151 0.44077 0.44619 0.45474 0.45505 Alpha virt. eigenvalues -- 0.47056 0.48437 0.48665 0.49203 0.49962 Alpha virt. eigenvalues -- 0.50808 0.52118 0.53175 0.55145 0.56619 Alpha virt. eigenvalues -- 0.58165 0.59396 0.61112 0.61597 0.61680 Alpha virt. eigenvalues -- 0.61997 0.62351 0.63103 0.63302 0.64696 Alpha virt. eigenvalues -- 0.65520 0.66201 0.68873 0.68892 0.69319 Alpha virt. eigenvalues -- 0.71084 0.71141 0.71545 0.72800 0.73573 Alpha virt. eigenvalues -- 0.73580 0.75926 0.76065 0.76854 0.78132 Alpha virt. eigenvalues -- 0.78677 0.79484 0.80706 0.82194 0.82445 Alpha virt. eigenvalues -- 0.83000 0.83996 0.84926 0.85948 0.87270 Alpha virt. eigenvalues -- 0.87739 0.88470 0.89304 0.90737 0.92715 Alpha virt. eigenvalues -- 0.93642 0.93993 0.95196 0.96149 0.97189 Alpha virt. eigenvalues -- 0.97417 0.98710 1.00806 1.01839 1.04128 Alpha virt. eigenvalues -- 1.05746 1.06480 1.07083 1.09619 1.10084 Alpha virt. eigenvalues -- 1.13073 1.15815 1.16678 1.17492 1.20048 Alpha virt. eigenvalues -- 1.21168 1.24167 1.24182 1.24565 1.27207 Alpha virt. eigenvalues -- 1.28343 1.29243 1.30269 1.30579 1.32267 Alpha virt. eigenvalues -- 1.34079 1.34259 1.36102 1.36318 1.36697 Alpha virt. eigenvalues -- 1.39020 1.39751 1.39927 1.43100 1.44590 Alpha virt. eigenvalues -- 1.44870 1.45004 1.46020 1.46935 1.48504 Alpha virt. eigenvalues -- 1.50401 1.52328 1.54425 1.54929 1.58092 Alpha virt. eigenvalues -- 1.63538 1.63755 1.65234 1.70579 1.72861 Alpha virt. eigenvalues -- 1.73437 1.73624 1.74766 1.75050 1.75901 Alpha virt. eigenvalues -- 1.79287 1.81079 1.84142 1.84208 1.88156 Alpha virt. eigenvalues -- 1.88180 1.88459 1.89151 1.90689 1.94549 Alpha virt. eigenvalues -- 1.94911 1.96124 1.99061 2.02773 2.05075 Alpha virt. eigenvalues -- 2.05724 2.09658 2.10301 2.19125 2.20111 Alpha virt. eigenvalues -- 2.26403 2.26656 2.28032 2.31292 2.33334 Alpha virt. eigenvalues -- 2.34979 2.36286 2.40818 2.43662 2.43951 Alpha virt. eigenvalues -- 2.45988 2.46192 2.49361 2.54307 2.58631 Alpha virt. eigenvalues -- 2.60774 2.61779 2.62579 2.68486 2.72157 Alpha virt. eigenvalues -- 2.73439 2.75674 2.76216 2.78213 2.80770 Alpha virt. eigenvalues -- 2.82422 2.84822 2.86970 2.87288 2.88872 Alpha virt. eigenvalues -- 2.91057 2.92005 2.95434 2.96537 2.96614 Alpha virt. eigenvalues -- 2.99127 3.00231 3.07852 3.08114 3.11525 Alpha virt. eigenvalues -- 3.15786 3.18121 3.19363 3.21455 3.24005 Alpha virt. eigenvalues -- 3.24475 3.27250 3.28801 3.32862 3.32898 Alpha virt. eigenvalues -- 3.38690 3.41450 3.41812 3.42165 3.44779 Alpha virt. eigenvalues -- 3.46212 3.47059 3.47779 3.52380 3.53170 Alpha virt. eigenvalues -- 3.54221 3.55420 3.56914 3.57796 3.58038 Alpha virt. eigenvalues -- 3.59778 3.62978 3.63228 3.63780 3.67260 Alpha virt. eigenvalues -- 3.69059 3.69920 3.71753 3.72149 3.74266 Alpha virt. eigenvalues -- 3.74559 3.75577 3.76365 3.81659 3.82336 Alpha virt. eigenvalues -- 3.84159 3.87947 3.89471 3.91538 3.92603 Alpha virt. eigenvalues -- 3.94217 3.95732 4.01697 4.05784 4.07653 Alpha virt. eigenvalues -- 4.09021 4.12502 4.16522 4.19380 4.23277 Alpha virt. eigenvalues -- 4.27073 4.29151 4.29560 4.34606 4.42711 Alpha virt. eigenvalues -- 4.44698 4.59018 4.65573 4.77800 4.91927 Alpha virt. eigenvalues -- 4.98002 5.18258 5.24747 5.27034 5.37094 Alpha virt. eigenvalues -- 5.41000 5.44677 5.63594 5.94519 6.14618 Alpha virt. eigenvalues -- 6.31704 6.97423 7.02691 7.07176 7.08958 Alpha virt. eigenvalues -- 7.12543 7.17708 7.23003 7.23591 7.34821 Alpha virt. eigenvalues -- 7.35302 7.43839 7.45156 7.53056 7.61118 Alpha virt. eigenvalues -- 7.70283 23.79446 24.03426 24.11574 24.12792 Alpha virt. eigenvalues -- 24.18414 24.22249 24.26019 24.31855 24.35673 Alpha virt. eigenvalues -- 50.17216 50.20663 50.23345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.614373 -0.195135 -0.309407 0.314896 -0.143950 0.014914 2 C -0.195135 6.094986 0.064152 0.804173 -0.948173 -0.579247 3 C -0.309407 0.064152 7.771570 -1.898915 0.179853 -0.069072 4 C 0.314896 0.804173 -1.898915 14.419237 -0.453993 -4.302016 5 C -0.143950 -0.948173 0.179853 -0.453993 9.275185 -0.415062 6 C 0.014914 -0.579247 -0.069072 -4.302016 -0.415062 8.947579 7 C -0.089033 0.725351 -0.143268 -1.422721 -1.183010 1.584956 8 H -0.001898 -0.089422 0.026907 -0.024635 0.006618 0.001174 9 H 0.006870 0.024819 -0.015164 0.052214 -0.034562 0.390548 10 O 0.005723 -0.004065 -0.054060 -0.749181 0.534050 0.253230 11 C -0.046077 -0.206269 0.418134 -0.933217 -0.435579 0.223547 12 C -0.006352 -0.043284 0.089075 -0.177537 -0.449502 0.065746 13 O -0.000102 -0.002858 0.003716 -0.094198 -0.037544 0.074653 14 O 0.000040 0.001919 -0.002577 0.005267 0.059416 0.012993 15 H -0.000365 -0.000748 0.000535 -0.044174 -0.112139 0.085547 16 H -0.000368 -0.000757 0.000539 -0.044312 -0.112147 0.085782 17 H 0.002911 0.025777 -0.165771 0.435957 -0.005018 0.050633 18 H 0.008152 -0.049360 0.381766 -0.023472 -0.013211 -0.003426 19 H 0.450168 -0.097423 0.003808 0.006138 -0.000490 0.000832 20 H 0.412609 -0.031825 -0.032072 -0.004970 -0.001649 0.003405 21 H 0.412282 -0.031623 -0.032156 -0.004990 -0.001636 0.003446 7 8 9 10 11 12 1 C -0.089033 -0.001898 0.006870 0.005723 -0.046077 -0.006352 2 C 0.725351 -0.089422 0.024819 -0.004065 -0.206269 -0.043284 3 C -0.143268 0.026907 -0.015164 -0.054060 0.418134 0.089075 4 C -1.422721 -0.024635 0.052214 -0.749181 -0.933217 -0.177537 5 C -1.183010 0.006618 -0.034562 0.534050 -0.435579 -0.449502 6 C 1.584956 0.001174 0.390548 0.253230 0.223547 0.065746 7 C 6.197729 0.398377 -0.051122 0.010144 0.176000 0.066859 8 H 0.398377 0.628631 -0.007081 -0.000286 0.000833 -0.000105 9 H -0.051122 -0.007081 0.576318 -0.005169 -0.021490 -0.009466 10 O 0.010144 -0.000286 -0.005169 8.450822 0.174525 -0.190650 11 C 0.176000 0.000833 -0.021490 0.174525 5.970555 0.054188 12 C 0.066859 -0.000105 -0.009466 -0.190650 0.054188 5.371545 13 O 0.008597 0.000001 0.000023 0.016998 -0.026399 0.478325 14 O -0.000654 0.000003 0.000445 0.008346 0.015240 0.229518 15 H 0.024540 0.000061 -0.001336 -0.036538 0.402982 0.022102 16 H 0.024576 0.000061 -0.001339 -0.036542 0.403108 0.021854 17 H 0.005383 0.000118 -0.000452 0.003361 -0.005154 -0.003401 18 H 0.020766 -0.000585 0.000122 -0.000693 -0.000559 0.000060 19 H 0.003492 0.005782 -0.000082 -0.000007 -0.000097 -0.000004 20 H 0.008883 0.000117 0.000019 -0.000007 -0.000096 -0.000002 21 H 0.008990 0.000119 0.000019 -0.000007 -0.000095 -0.000002 13 14 15 16 17 18 1 C -0.000102 0.000040 -0.000365 -0.000368 0.002911 0.008152 2 C -0.002858 0.001919 -0.000748 -0.000757 0.025777 -0.049360 3 C 0.003716 -0.002577 0.000535 0.000539 -0.165771 0.381766 4 C -0.094198 0.005267 -0.044174 -0.044312 0.435957 -0.023472 5 C -0.037544 0.059416 -0.112139 -0.112147 -0.005018 -0.013211 6 C 0.074653 0.012993 0.085547 0.085782 0.050633 -0.003426 7 C 0.008597 -0.000654 0.024540 0.024576 0.005383 0.020766 8 H 0.000001 0.000003 0.000061 0.000061 0.000118 -0.000585 9 H 0.000023 0.000445 -0.001336 -0.001339 -0.000452 0.000122 10 O 0.016998 0.008346 -0.036538 -0.036542 0.003361 -0.000693 11 C -0.026399 0.015240 0.402982 0.403108 -0.005154 -0.000559 12 C 0.478325 0.229518 0.022102 0.021854 -0.003401 0.000060 13 O 8.287856 -0.079902 -0.001583 -0.001596 -0.000152 0.000002 14 O -0.079902 8.379786 0.003429 0.003418 0.000004 0.000000 15 H -0.001583 0.003429 0.619579 -0.060449 0.000123 -0.000001 16 H -0.001596 0.003418 -0.060449 0.619626 0.000123 -0.000001 17 H -0.000152 0.000004 0.000123 0.000123 0.576948 -0.007761 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.007761 0.626803 19 H 0.000000 0.000000 0.000000 0.000000 0.000022 -0.000128 20 H 0.000000 0.000000 0.000001 -0.000000 -0.000010 0.001660 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000010 0.001655 19 20 21 1 C 0.450168 0.412609 0.412282 2 C -0.097423 -0.031825 -0.031623 3 C 0.003808 -0.032072 -0.032156 4 C 0.006138 -0.004970 -0.004990 5 C -0.000490 -0.001649 -0.001636 6 C 0.000832 0.003405 0.003446 7 C 0.003492 0.008883 0.008990 8 H 0.005782 0.000117 0.000119 9 H -0.000082 0.000019 0.000019 10 O -0.000007 -0.000007 -0.000007 11 C -0.000097 -0.000096 -0.000095 12 C -0.000004 -0.000002 -0.000002 13 O 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 16 H 0.000000 -0.000000 0.000001 17 H 0.000022 -0.000010 -0.000010 18 H -0.000128 0.001660 0.001655 19 H 0.583896 -0.029108 -0.029137 20 H -0.029108 0.604690 -0.047398 21 H -0.029137 -0.047398 0.604742 Mulliken charges: 1 1 C -0.450250 2 C 0.539012 3 C -0.217594 4 C 0.140449 5 C 0.292541 6 C -0.430163 7 C -0.374835 8 H 0.055210 9 H 0.095866 10 O -0.379993 11 C -0.164078 12 C 0.481033 13 O -0.625838 14 O -0.636692 15 H 0.098436 16 H 0.098422 17 H 0.086369 18 H 0.058212 19 H 0.102340 20 H 0.115754 21 H 0.115801 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116355 2 C 0.539012 3 C -0.159382 4 C 0.226818 5 C 0.292541 6 C -0.334298 7 C -0.319625 10 O -0.379993 11 C 0.032780 12 C 0.481033 13 O -0.625838 14 O -0.636692 APT charges: 1 1 C 0.150079 2 C -0.122289 3 C 0.048126 4 C -0.186676 5 C 0.695525 6 C -0.214391 7 C 0.061262 8 H 0.000902 9 H 0.058614 10 O -0.999170 11 C 0.474608 12 C 1.323471 13 O -0.989474 14 O -1.075617 15 H -0.060614 16 H -0.060599 17 H 0.044132 18 H 0.000318 19 H -0.027815 20 H -0.060152 21 H -0.060241 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001872 2 C -0.122289 3 C 0.048444 4 C -0.142544 5 C 0.695525 6 C -0.155777 7 C 0.062164 10 O -0.999170 11 C 0.353395 12 C 1.323471 13 O -0.989474 14 O -1.075617 Electronic spatial extent (au): = 3107.5191 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.7126 Y= -1.2405 Z= 0.0012 Tot= 15.7615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.8179 YY= -79.6930 ZZ= -75.3811 XY= -1.5584 XZ= 0.0073 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5206 YY= 22.6043 ZZ= 26.9162 XY= -1.5584 XZ= 0.0073 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.7392 YYY= 2.6189 ZZZ= -0.0024 XYY= -31.9119 XXY= 10.6795 XXZ= 0.0278 XZZ= 13.8784 YZZ= 0.7478 YYZ= 0.0054 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5212.0599 YYYY= -480.7001 ZZZZ= -101.1603 XXXY= 62.9708 XXXZ= 0.1086 YYYX= 3.3682 YYYZ= 0.0029 ZZZX= 0.0129 ZZZY= 0.0002 XXYY= -827.9479 XXZZ= -641.7543 YYZZ= -105.6801 XXYZ= 0.0267 YYXZ= 0.0035 ZZXY= -1.4379 N-N= 6.376111257043D+02 E-N=-2.630597659524D+03 KE= 5.720614487478D+02 Exact polarizability: 185.595 -1.037 129.499 0.007 -0.002 79.514 Approx polarizability: 236.293 -0.973 218.532 0.013 -0.003 122.940 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 --- -3.5475 -2.3392 -0.0002 0.0008 0.0010 3.1587 Low frequencies --- 37.6074 38.8839 45.3129 Diagonal vibrational polarizability: 28.4740400 14.0983046 88.3886379 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 -- 37.5837 38.8695 45.3119 Red. masses -- 2.6453 2.1076 2.5500 Frc consts -- 0.0022 0.0019 0.0031 IR Inten -- 1.9855 0.0961 2.4239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.17 0.00 -0.00 -0.02 -0.00 -0.00 0.09 2 6 -0.00 -0.00 0.03 -0.00 -0.00 0.02 -0.00 -0.00 0.06 3 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.05 -0.00 -0.00 0.11 4 6 -0.00 0.00 -0.12 -0.00 0.00 -0.06 -0.00 0.00 0.03 5 6 -0.00 0.00 -0.10 -0.00 0.00 -0.01 -0.00 0.00 -0.09 6 6 0.00 0.00 -0.04 -0.00 0.00 0.06 0.00 0.00 -0.14 7 6 -0.00 -0.00 0.03 0.00 -0.00 0.08 0.00 0.00 -0.07 8 1 -0.00 -0.00 0.07 0.00 -0.00 0.14 0.00 -0.00 -0.10 9 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.23 10 8 -0.00 0.00 -0.14 -0.00 0.00 -0.02 -0.00 0.00 -0.13 11 6 -0.00 0.00 -0.07 -0.00 0.00 -0.02 -0.00 0.00 -0.09 12 6 0.00 -0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 0.04 13 8 0.00 0.00 0.20 0.00 0.00 0.19 0.00 -0.00 -0.02 14 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.16 0.00 -0.00 0.19 15 1 -0.07 -0.00 -0.08 -0.00 -0.00 -0.02 -0.07 -0.02 -0.12 16 1 0.07 0.00 -0.08 0.00 0.00 -0.02 0.07 0.02 -0.12 17 1 -0.00 0.00 -0.18 -0.00 0.00 -0.11 -0.00 0.00 0.09 18 1 -0.00 -0.00 -0.07 -0.00 -0.00 -0.08 -0.00 -0.00 0.21 19 1 0.00 -0.00 -0.26 -0.00 0.00 0.51 -0.00 0.00 0.58 20 1 0.13 -0.39 0.44 -0.08 0.46 -0.30 -0.03 0.42 -0.14 21 1 -0.13 0.39 0.44 0.08 -0.46 -0.30 0.03 -0.42 -0.14 4 5 6 A A A Frequencies -- 95.9187 130.9995 159.4407 Red. masses -- 6.5529 2.8793 3.2218 Frc consts -- 0.0355 0.0291 0.0483 IR Inten -- 2.5217 6.6661 0.9115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.24 -0.00 -0.00 -0.00 0.15 -0.00 -0.00 0.17 2 6 0.02 -0.07 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.07 3 6 -0.10 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 -0.15 4 6 -0.11 0.10 0.00 0.00 -0.00 -0.06 0.00 0.00 -0.10 5 6 -0.01 0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 6 6 0.09 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.04 7 6 0.11 0.01 -0.00 0.00 0.00 -0.13 0.00 0.00 -0.07 8 1 0.21 -0.03 -0.00 0.00 0.00 -0.16 0.00 0.00 -0.05 9 1 0.16 0.19 -0.00 0.00 -0.00 -0.18 0.00 0.00 -0.02 10 8 -0.01 0.23 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.28 11 6 -0.07 0.17 0.00 0.00 0.00 0.29 -0.00 0.00 -0.14 12 6 -0.00 -0.07 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 13 8 0.24 -0.12 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 14 8 -0.20 -0.23 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 0.04 15 1 -0.13 0.18 -0.00 0.04 0.26 0.48 0.04 -0.33 -0.36 16 1 -0.13 0.18 0.00 -0.04 -0.26 0.48 -0.04 0.33 -0.36 17 1 -0.21 0.14 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.12 18 1 -0.17 -0.08 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.21 19 1 0.16 -0.27 -0.00 0.00 0.00 0.31 0.00 0.00 0.37 20 1 -0.01 -0.29 0.00 0.10 0.11 0.15 0.14 0.13 0.17 21 1 -0.01 -0.29 -0.00 -0.11 -0.11 0.15 -0.14 -0.13 0.17 7 8 9 A A A Frequencies -- 215.1285 292.8444 320.5238 Red. masses -- 7.8777 4.2934 4.1524 Frc consts -- 0.2148 0.2169 0.2513 IR Inten -- 3.2967 0.5356 3.2455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 -0.00 -0.07 -0.25 -0.00 0.00 -0.00 -0.10 2 6 -0.17 -0.02 -0.00 -0.10 0.11 -0.00 -0.00 0.00 0.31 3 6 -0.10 -0.06 -0.00 -0.08 0.11 -0.00 -0.00 0.00 0.12 4 6 -0.10 -0.11 0.00 -0.05 0.09 0.00 0.00 0.00 -0.22 5 6 -0.08 -0.11 0.00 -0.01 0.08 0.00 -0.00 0.00 -0.16 6 6 -0.15 -0.09 0.00 -0.08 0.12 0.00 -0.00 0.00 -0.19 7 6 -0.18 -0.04 -0.00 -0.07 0.14 0.00 -0.00 0.00 0.12 8 1 -0.20 -0.04 -0.00 -0.06 0.14 0.00 -0.00 0.00 0.11 9 1 -0.18 -0.12 0.00 -0.11 0.10 0.00 0.00 0.00 -0.29 10 8 -0.07 -0.02 0.00 0.04 -0.07 0.00 -0.00 -0.00 0.17 11 6 0.15 0.13 0.00 0.06 -0.13 0.00 0.00 0.00 0.03 12 6 0.24 0.10 -0.00 0.11 -0.08 -0.00 0.00 0.00 0.02 13 8 0.46 0.06 -0.00 -0.02 -0.06 0.00 0.00 0.00 -0.01 14 8 0.10 -0.01 -0.00 0.23 0.03 -0.00 -0.00 -0.00 -0.01 15 1 0.21 0.11 -0.00 0.05 -0.12 0.00 0.02 -0.11 -0.04 16 1 0.21 0.11 0.00 0.05 -0.12 -0.00 -0.01 0.11 -0.04 17 1 -0.09 -0.11 0.00 -0.07 0.11 0.00 0.00 0.00 -0.36 18 1 -0.06 -0.02 -0.00 -0.05 0.14 -0.00 -0.00 0.00 0.11 19 1 -0.33 0.15 0.00 0.27 -0.33 -0.00 -0.00 -0.00 -0.36 20 1 -0.14 0.17 -0.00 -0.22 -0.41 0.00 -0.32 -0.12 -0.21 21 1 -0.15 0.17 0.00 -0.22 -0.41 -0.00 0.32 0.12 -0.21 10 11 12 A A A Frequencies -- 371.1674 427.0932 507.5900 Red. masses -- 3.8370 3.0617 6.2109 Frc consts -- 0.3114 0.3290 0.9428 IR Inten -- 1.1832 0.0022 0.4617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 -0.00 0.00 -0.00 0.00 0.30 0.05 0.00 2 6 -0.04 -0.16 0.00 0.00 0.00 -0.01 0.19 -0.03 -0.00 3 6 -0.10 -0.15 0.00 -0.00 0.00 0.21 -0.08 0.06 0.00 4 6 -0.11 0.05 -0.00 0.00 0.00 -0.22 -0.13 0.22 0.00 5 6 0.01 0.14 -0.00 -0.00 -0.00 0.00 -0.24 0.08 -0.00 6 6 0.05 0.11 0.00 -0.00 -0.00 0.22 -0.04 0.03 -0.00 7 6 0.06 -0.09 -0.00 0.00 0.00 -0.21 0.05 -0.11 0.00 8 1 0.21 -0.15 -0.00 0.00 0.00 -0.47 -0.01 -0.09 0.00 9 1 0.13 0.17 0.00 -0.00 -0.00 0.44 0.17 0.19 0.00 10 8 0.05 0.09 0.00 -0.00 -0.00 0.00 -0.22 -0.22 0.00 11 6 0.00 -0.04 -0.00 0.00 -0.00 -0.01 -0.08 -0.14 0.00 12 6 0.06 -0.10 0.00 -0.00 0.00 -0.01 0.02 0.03 -0.00 13 8 -0.10 -0.08 0.00 0.00 0.00 0.00 0.14 0.01 -0.00 14 8 0.20 0.01 -0.00 -0.00 0.00 0.00 0.05 0.06 0.00 15 1 -0.08 -0.01 0.00 0.02 -0.00 -0.01 0.02 -0.16 0.00 16 1 -0.08 -0.01 -0.00 -0.02 0.00 -0.01 0.02 -0.16 -0.00 17 1 -0.29 0.12 -0.00 0.00 0.00 -0.41 -0.10 0.20 0.00 18 1 -0.19 -0.22 0.00 -0.00 0.00 0.47 -0.30 -0.10 0.00 19 1 -0.44 0.24 -0.00 0.00 -0.00 0.02 0.19 0.08 0.00 20 1 0.06 0.32 -0.00 0.03 0.01 0.01 0.34 0.10 -0.00 21 1 0.06 0.32 0.00 -0.03 -0.01 0.01 0.34 0.10 0.00 13 14 15 A A A Frequencies -- 519.9154 520.3087 609.2109 Red. masses -- 6.0539 2.3186 2.6209 Frc consts -- 0.9642 0.3698 0.5731 IR Inten -- 4.9412 17.8713 5.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 2 6 0.08 0.08 0.01 -0.00 -0.00 0.19 0.00 -0.00 -0.01 3 6 0.01 0.10 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 4 6 -0.02 -0.10 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 5 6 -0.10 -0.14 0.01 0.00 0.00 0.24 -0.00 0.00 0.00 6 6 -0.02 -0.20 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 7 6 -0.05 -0.01 -0.01 0.00 0.00 -0.11 -0.00 -0.00 -0.00 8 1 -0.24 0.07 -0.03 0.01 -0.00 -0.50 0.00 -0.00 -0.05 9 1 -0.08 -0.24 -0.02 0.00 0.01 -0.39 0.00 0.00 -0.06 10 8 -0.16 0.25 -0.00 0.00 -0.01 -0.07 0.00 -0.00 -0.06 11 6 -0.15 0.21 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.08 12 6 0.06 -0.14 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.32 13 8 -0.06 -0.13 0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 14 8 0.26 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.11 15 1 -0.30 0.23 -0.01 -0.00 0.05 0.03 -0.43 -0.41 -0.28 16 1 -0.30 0.23 0.01 0.02 -0.06 0.03 0.43 0.41 -0.28 17 1 0.19 -0.19 -0.02 -0.00 0.00 -0.41 -0.00 0.00 -0.02 18 1 0.04 0.12 -0.03 -0.00 -0.00 -0.50 -0.00 -0.00 -0.01 19 1 0.26 -0.02 -0.00 -0.01 0.00 -0.04 -0.00 0.00 0.01 20 1 0.11 -0.05 -0.00 -0.15 -0.01 -0.06 0.01 0.00 0.00 21 1 0.12 -0.05 -0.00 0.15 0.01 -0.06 -0.01 -0.00 0.00 16 17 18 A A A Frequencies -- 655.0592 683.7167 716.3279 Red. masses -- 6.7352 6.1481 2.8915 Frc consts -- 1.7028 1.6933 0.8742 IR Inten -- 4.8205 41.4391 1.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 0.16 0.01 0.00 0.00 -0.00 -0.03 2 6 0.01 -0.10 -0.00 0.04 -0.01 0.00 0.00 0.00 -0.21 3 6 0.33 -0.16 0.00 -0.06 0.01 -0.00 -0.00 0.00 0.17 4 6 0.28 0.20 0.00 -0.06 0.06 0.00 0.00 0.00 -0.11 5 6 -0.01 0.10 -0.00 -0.05 0.01 -0.00 -0.00 -0.00 0.22 6 6 -0.29 0.14 -0.00 -0.14 0.00 0.00 0.00 -0.00 -0.11 7 6 -0.25 -0.24 -0.00 -0.13 -0.09 -0.00 -0.00 -0.00 0.16 8 1 -0.16 -0.27 -0.00 -0.20 -0.06 -0.00 -0.00 -0.00 0.18 9 1 -0.20 0.20 -0.00 -0.09 0.03 0.00 0.00 -0.00 -0.59 10 8 -0.00 0.06 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.02 11 6 -0.10 0.05 0.00 0.35 0.15 -0.00 0.00 0.00 -0.00 12 6 -0.03 -0.02 -0.00 0.19 0.01 -0.00 0.00 0.00 -0.01 13 8 0.04 -0.03 0.00 -0.25 0.11 0.00 -0.00 0.00 0.00 14 8 0.04 0.04 -0.00 -0.05 -0.27 0.00 -0.00 -0.00 0.00 15 1 -0.14 0.05 -0.00 0.43 0.14 -0.00 -0.01 0.03 0.02 16 1 -0.14 0.05 0.00 0.43 0.14 0.00 0.01 -0.03 0.02 17 1 0.20 0.24 -0.00 -0.10 0.08 0.00 0.00 0.00 -0.56 18 1 0.27 -0.21 0.00 -0.16 -0.06 -0.00 -0.00 -0.00 0.15 19 1 0.08 -0.08 -0.00 0.18 0.01 0.00 0.00 0.00 0.08 20 1 -0.06 -0.11 0.00 0.16 0.01 0.00 0.22 0.03 0.07 21 1 -0.06 -0.11 -0.00 0.16 0.01 -0.00 -0.22 -0.03 0.07 19 20 21 A A A Frequencies -- 768.1621 817.4416 835.0143 Red. masses -- 5.0551 1.3019 1.6570 Frc consts -- 1.7575 0.5125 0.6807 IR Inten -- 35.8117 9.1617 45.4055 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 2 6 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 3 6 -0.12 -0.10 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.09 4 6 -0.12 -0.19 -0.00 -0.00 0.00 0.04 0.00 0.00 -0.12 5 6 0.12 0.01 0.00 -0.00 0.00 0.06 -0.00 -0.00 0.17 6 6 -0.17 0.09 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.06 7 6 -0.16 0.06 -0.00 0.00 -0.00 -0.08 0.00 -0.00 -0.03 8 1 -0.20 0.08 0.00 -0.00 -0.00 0.56 -0.00 -0.00 0.26 9 1 -0.38 -0.06 -0.00 -0.00 0.00 0.68 0.00 -0.00 0.15 10 8 0.21 0.09 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 11 6 -0.01 -0.12 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 12 6 -0.11 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 13 8 0.08 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.04 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.09 -0.08 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 16 1 -0.09 -0.08 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 17 1 -0.33 -0.10 0.00 0.00 0.00 -0.35 -0.00 0.00 0.57 18 1 -0.10 -0.09 0.00 0.00 0.00 -0.27 -0.00 -0.00 0.69 19 1 0.32 0.03 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.07 20 1 0.31 0.04 0.00 -0.04 -0.00 -0.02 -0.14 -0.02 -0.05 21 1 0.31 0.04 -0.00 0.04 0.00 -0.02 0.14 0.02 -0.05 22 23 24 A A A Frequencies -- 855.9825 902.0409 929.7616 Red. masses -- 6.8629 5.4250 1.3233 Frc consts -- 2.9627 2.6008 0.6740 IR Inten -- 14.6231 25.4867 0.3057 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.02 2 6 -0.07 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 3 6 0.13 -0.27 -0.00 -0.02 0.06 0.00 -0.00 0.00 -0.03 4 6 0.03 -0.25 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.04 5 6 -0.02 -0.00 0.00 0.04 0.02 -0.00 0.00 0.00 -0.03 6 6 -0.04 0.28 -0.00 0.01 -0.09 -0.00 -0.00 -0.00 0.10 7 6 0.08 0.30 0.00 -0.03 -0.08 0.00 0.00 -0.00 -0.12 8 1 0.35 0.20 0.00 -0.13 -0.05 -0.00 -0.00 -0.00 0.71 9 1 -0.14 0.23 -0.00 -0.04 -0.13 0.00 0.00 -0.00 -0.58 10 8 -0.21 -0.12 -0.00 0.08 0.13 0.00 0.00 -0.00 0.01 11 6 -0.14 0.08 0.00 -0.24 -0.28 0.00 -0.00 0.00 0.01 12 6 0.17 0.03 -0.00 0.25 0.10 -0.00 0.00 -0.00 -0.02 13 8 -0.05 0.11 -0.00 -0.01 0.27 -0.00 0.00 0.00 0.00 14 8 0.05 -0.13 0.00 0.01 -0.17 0.00 0.00 -0.00 0.00 15 1 -0.12 0.05 -0.01 -0.51 -0.20 0.01 -0.02 -0.02 -0.01 16 1 -0.12 0.05 0.01 -0.51 -0.20 -0.01 0.02 0.02 -0.01 17 1 -0.12 -0.20 0.00 0.03 0.01 0.00 0.00 0.00 -0.24 18 1 0.34 -0.13 0.00 -0.04 0.04 -0.00 -0.00 0.00 0.20 19 1 0.12 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.07 20 1 0.12 0.03 0.00 -0.04 -0.02 0.00 -0.12 -0.00 -0.04 21 1 0.12 0.03 -0.00 -0.04 -0.02 -0.00 0.12 0.00 -0.04 25 26 27 A A A Frequencies -- 956.7178 995.8767 1011.0709 Red. masses -- 1.3272 1.7845 2.2264 Frc consts -- 0.7158 1.0428 1.3410 IR Inten -- 0.3497 57.4005 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.02 0.14 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.11 0.04 -0.10 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.11 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.02 -0.04 0.03 -0.00 -0.00 -0.00 -0.01 6 6 0.00 -0.00 -0.03 0.04 -0.04 0.00 -0.00 0.00 0.01 7 6 -0.00 0.00 0.05 0.02 -0.02 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 -0.26 0.00 -0.01 -0.00 0.00 0.00 0.03 9 1 -0.00 0.00 0.18 0.11 0.01 -0.00 -0.00 0.00 -0.09 10 8 0.00 -0.00 0.01 -0.06 0.07 0.00 -0.00 0.00 0.05 11 6 -0.00 0.00 -0.00 0.08 -0.09 -0.00 0.00 -0.00 -0.21 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.24 13 8 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.05 14 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.05 15 1 0.01 0.00 0.00 0.06 -0.05 0.02 0.26 0.56 0.24 16 1 -0.01 -0.00 0.00 0.06 -0.05 -0.02 -0.26 -0.56 0.24 17 1 0.00 0.00 -0.65 -0.17 0.04 -0.00 0.00 -0.00 0.01 18 1 -0.00 -0.00 0.67 0.03 -0.12 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.01 0.69 -0.04 0.00 -0.00 0.00 -0.00 20 1 -0.04 -0.00 -0.01 -0.32 -0.28 0.05 -0.01 0.00 -0.00 21 1 0.04 0.00 -0.01 -0.32 -0.28 -0.05 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 1012.6156 1026.4993 1059.6565 Red. masses -- 3.8454 2.5998 1.4647 Frc consts -- 2.3232 1.6140 0.9690 IR Inten -- 87.8731 2.3992 1.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.00 0.02 -0.05 -0.00 -0.00 -0.00 0.15 2 6 -0.02 0.03 -0.00 -0.03 -0.02 0.00 0.00 0.00 -0.13 3 6 -0.07 -0.04 -0.00 0.06 -0.16 -0.00 0.00 -0.00 0.03 4 6 -0.03 0.07 -0.00 0.01 0.19 0.00 0.00 0.00 -0.00 5 6 0.09 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 6 6 0.03 -0.07 0.00 0.03 -0.18 0.00 0.00 -0.00 -0.00 7 6 -0.02 -0.04 -0.00 -0.00 0.20 -0.00 -0.00 0.00 0.03 8 1 -0.09 -0.01 0.00 -0.25 0.30 0.00 -0.00 0.00 -0.17 9 1 0.02 -0.09 -0.00 -0.31 -0.43 -0.00 -0.00 -0.00 0.02 10 8 0.16 -0.22 0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 11 6 -0.20 0.26 -0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 12 6 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 8 0.03 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.11 0.15 -0.04 -0.02 -0.01 0.00 0.00 -0.00 -0.00 16 1 -0.11 0.15 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 17 1 -0.33 0.21 0.00 -0.30 0.33 -0.00 -0.00 0.00 -0.00 18 1 -0.22 -0.15 -0.00 -0.15 -0.31 0.00 -0.00 -0.00 -0.13 19 1 0.53 -0.02 -0.00 -0.21 0.01 0.00 -0.00 -0.00 -0.30 20 1 -0.21 -0.20 0.04 0.13 0.10 -0.02 -0.61 0.01 -0.19 21 1 -0.21 -0.20 -0.04 0.13 0.10 0.02 0.61 -0.01 -0.19 31 32 33 A A A Frequencies -- 1134.6963 1191.8893 1224.5169 Red. masses -- 1.2655 1.1707 3.4170 Frc consts -- 0.9600 0.9799 3.0187 IR Inten -- 12.4981 38.5014 5.4033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.01 0.01 0.00 -0.15 -0.03 -0.00 2 6 0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.37 0.10 0.00 3 6 -0.07 0.00 -0.00 0.02 0.06 0.00 0.05 -0.01 -0.00 4 6 0.06 0.03 0.00 -0.03 0.01 -0.00 -0.06 -0.11 -0.00 5 6 0.00 -0.03 -0.00 0.05 -0.00 0.00 -0.03 0.03 0.00 6 6 -0.07 0.02 -0.00 -0.04 -0.01 -0.00 -0.14 0.04 -0.00 7 6 0.06 0.03 0.00 0.04 -0.04 0.00 0.09 -0.00 0.00 8 1 0.41 -0.10 0.00 0.49 -0.22 0.00 -0.33 0.18 0.00 9 1 -0.38 -0.21 -0.00 -0.43 -0.30 -0.00 -0.31 -0.08 -0.00 10 8 0.01 0.01 0.00 -0.03 -0.01 -0.00 0.03 -0.00 -0.00 11 6 0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 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 -0.03 0.00 -0.00 -0.06 0.02 -0.01 0.02 -0.00 -0.00 16 1 -0.03 0.00 0.00 -0.06 0.02 0.01 0.02 -0.00 0.00 17 1 0.52 -0.16 0.00 -0.43 0.18 -0.00 -0.43 0.04 -0.00 18 1 -0.45 -0.28 -0.00 0.33 0.29 0.00 -0.27 -0.27 -0.00 19 1 0.13 0.00 -0.00 0.02 0.00 -0.00 -0.33 0.01 -0.00 20 1 -0.06 -0.06 0.02 -0.01 -0.00 -0.00 -0.21 -0.04 -0.03 21 1 -0.06 -0.06 -0.02 -0.01 -0.00 0.00 -0.21 -0.04 0.03 34 35 36 A A A Frequencies -- 1244.7918 1274.2427 1323.1654 Red. masses -- 1.0808 2.9217 3.8980 Frc consts -- 0.9867 2.7950 4.0209 IR Inten -- 3.6118 342.9437 162.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.03 0.00 2 6 -0.00 0.00 -0.00 0.04 -0.08 0.00 -0.06 0.14 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.08 0.00 -0.14 -0.10 -0.00 4 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.11 -0.07 0.00 5 6 -0.00 -0.00 -0.00 0.26 -0.07 0.00 0.07 0.33 0.00 6 6 -0.00 -0.00 0.00 0.10 0.11 0.00 -0.02 -0.09 -0.00 7 6 0.00 0.00 0.00 -0.11 -0.03 -0.00 0.11 -0.12 0.00 8 1 0.00 -0.00 0.00 -0.36 0.07 -0.00 -0.44 0.09 -0.00 9 1 0.00 -0.00 -0.04 -0.07 -0.01 -0.00 -0.29 -0.30 -0.00 10 8 0.00 0.00 -0.04 -0.16 -0.03 -0.00 -0.08 -0.06 -0.00 11 6 -0.00 -0.00 0.04 0.11 -0.01 0.00 0.04 0.01 0.00 12 6 -0.00 0.00 0.05 0.04 0.00 0.00 0.11 0.02 -0.00 13 8 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.02 -0.07 0.00 14 8 0.00 -0.00 -0.01 -0.03 0.03 -0.00 -0.06 0.06 -0.00 15 1 0.64 -0.29 -0.04 -0.47 0.11 -0.03 -0.17 0.07 -0.00 16 1 -0.64 0.29 -0.04 -0.47 0.11 0.03 -0.17 0.07 0.00 17 1 0.00 -0.00 -0.00 -0.11 0.06 -0.00 0.37 -0.18 0.00 18 1 0.00 0.00 -0.00 -0.39 -0.19 -0.00 0.25 0.20 0.00 19 1 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.12 0.01 -0.00 20 1 0.00 -0.00 0.00 -0.07 -0.07 0.01 0.04 0.07 -0.05 21 1 -0.00 0.00 0.00 -0.07 -0.07 -0.01 0.04 0.07 0.05 37 38 39 A A A Frequencies -- 1338.6680 1340.0678 1359.4157 Red. masses -- 1.7697 2.1424 3.0336 Frc consts -- 1.8685 2.2668 3.3031 IR Inten -- 64.2487 1.2344 174.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.02 -0.03 0.00 -0.00 0.02 0.00 2 6 -0.03 0.13 -0.00 -0.04 0.12 -0.00 0.02 -0.08 0.00 3 6 0.01 -0.02 -0.00 -0.04 0.01 -0.00 0.02 0.04 0.00 4 6 0.05 -0.02 0.00 0.11 -0.04 0.00 -0.03 0.01 -0.00 5 6 -0.03 -0.05 -0.00 0.14 0.03 0.00 0.04 -0.04 -0.00 6 6 -0.06 -0.05 -0.00 0.01 -0.02 -0.00 0.03 0.03 0.00 7 6 0.00 0.00 0.00 -0.03 -0.06 -0.00 -0.03 0.02 -0.00 8 1 0.46 -0.18 0.00 0.16 -0.14 0.00 -0.08 0.03 -0.00 9 1 0.42 0.30 0.00 0.08 0.02 0.00 -0.17 -0.12 0.00 10 8 0.02 0.00 -0.00 -0.10 0.03 -0.00 -0.01 0.04 0.00 11 6 0.04 -0.00 -0.00 -0.08 -0.03 0.00 -0.16 -0.03 0.00 12 6 0.12 0.01 -0.00 -0.10 -0.00 0.00 0.26 0.05 -0.00 13 8 -0.02 -0.06 0.00 0.02 0.05 -0.00 -0.05 -0.15 0.00 14 8 -0.07 0.07 -0.00 0.06 -0.06 0.00 -0.11 0.11 0.00 15 1 -0.27 0.04 -0.02 0.49 -0.01 0.10 0.61 -0.03 0.13 16 1 -0.27 0.04 0.02 0.49 -0.01 -0.10 0.61 -0.03 -0.13 17 1 -0.30 0.13 -0.00 -0.31 0.14 -0.00 0.00 0.00 -0.00 18 1 -0.28 -0.23 -0.00 -0.40 -0.25 -0.00 -0.00 0.02 -0.00 19 1 -0.07 -0.01 0.00 -0.09 -0.00 0.00 0.03 0.01 -0.00 20 1 0.05 0.10 -0.04 0.04 0.08 -0.04 -0.03 -0.06 0.02 21 1 0.05 0.10 0.04 0.04 0.08 0.04 -0.03 -0.06 -0.02 40 41 42 A A A Frequencies -- 1410.3842 1445.0398 1464.1599 Red. masses -- 1.2505 2.5227 1.1292 Frc consts -- 1.4656 3.1037 1.4262 IR Inten -- 0.2966 14.9349 28.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.00 0.00 -0.06 -0.00 -0.01 -0.01 -0.00 2 6 0.02 0.01 0.00 0.01 0.12 0.00 0.01 0.02 0.00 3 6 -0.00 0.00 0.00 0.15 -0.01 0.00 0.03 -0.01 0.00 4 6 0.00 -0.01 0.00 -0.16 -0.03 -0.00 -0.05 0.01 -0.00 5 6 0.00 0.01 0.00 -0.04 0.10 -0.00 -0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.17 0.02 0.00 0.01 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.16 -0.04 -0.00 -0.02 0.00 -0.00 8 1 -0.03 0.00 -0.00 0.32 -0.24 0.00 0.09 -0.04 0.00 9 1 -0.03 -0.02 -0.00 -0.27 -0.32 -0.00 0.01 -0.01 0.00 10 8 -0.01 -0.00 -0.00 0.01 -0.03 -0.00 0.01 -0.02 -0.00 11 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.00 -0.07 0.00 12 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 13 8 -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 0.01 -0.01 0.00 15 1 0.00 -0.01 -0.00 -0.01 -0.21 -0.16 -0.01 0.56 0.40 16 1 0.00 -0.01 0.00 -0.01 -0.21 0.16 -0.01 0.56 -0.40 17 1 -0.02 0.00 -0.00 0.27 -0.23 0.00 0.11 -0.06 0.00 18 1 -0.02 -0.01 -0.00 -0.17 -0.27 -0.00 0.03 -0.02 0.00 19 1 0.53 -0.17 0.00 0.02 -0.05 0.00 0.02 -0.02 0.00 20 1 0.51 0.15 0.23 -0.05 0.22 -0.16 -0.01 0.05 -0.04 21 1 0.51 0.15 -0.23 -0.05 0.22 0.16 -0.01 0.05 0.03 43 44 45 A A A Frequencies -- 1484.8321 1499.2327 1544.0524 Red. masses -- 1.0445 1.1160 2.5629 Frc consts -- 1.3568 1.4779 3.6000 IR Inten -- 4.6376 4.9737 164.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 -0.00 -0.05 0.00 -0.03 -0.00 -0.00 2 6 -0.00 -0.00 -0.02 0.00 -0.02 0.00 0.15 0.04 0.00 3 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.08 -0.12 -0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.12 0.10 -0.00 5 6 -0.00 -0.00 -0.00 0.01 -0.05 -0.00 0.20 -0.01 0.00 6 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.09 -0.08 -0.00 7 6 0.00 0.00 0.00 0.04 -0.01 0.00 -0.09 0.07 -0.00 8 1 0.00 0.00 0.01 -0.12 0.06 0.00 0.38 -0.10 0.00 9 1 0.00 0.00 -0.00 -0.01 0.04 0.00 0.39 0.25 0.00 10 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.05 0.01 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 8 -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 0.00 -0.00 0.01 -0.02 -0.01 0.06 -0.12 -0.08 16 1 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.06 -0.12 0.08 17 1 0.00 0.00 -0.00 -0.01 0.04 -0.00 0.44 -0.12 0.00 18 1 0.00 0.00 -0.01 0.06 0.06 -0.00 0.42 0.24 0.00 19 1 -0.00 0.00 0.72 0.41 -0.13 0.00 -0.05 -0.00 -0.00 20 1 -0.26 -0.42 0.05 -0.22 0.46 -0.36 -0.02 -0.02 0.01 21 1 0.26 0.41 0.05 -0.22 0.46 0.36 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1598.8320 1650.0616 1688.0832 Red. masses -- 5.5653 5.6375 11.8846 Frc consts -- 8.3820 9.0434 19.9537 IR Inten -- 31.4093 76.5166 607.2077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.05 -0.32 -0.00 0.22 -0.04 0.00 -0.00 0.01 0.00 3 6 0.10 0.21 0.00 -0.28 -0.09 -0.00 -0.00 -0.01 -0.00 4 6 0.04 -0.17 -0.00 0.30 -0.04 0.00 -0.00 0.01 0.00 5 6 0.02 0.33 0.00 -0.19 0.02 -0.00 -0.01 -0.03 -0.00 6 6 -0.11 -0.24 -0.00 0.23 0.06 0.00 0.00 0.01 0.00 7 6 -0.10 0.19 -0.00 -0.30 0.09 -0.00 0.01 -0.01 0.00 8 1 0.32 0.04 0.00 0.37 -0.17 0.00 -0.02 0.00 -0.00 9 1 0.41 0.13 0.00 -0.16 -0.23 -0.00 -0.01 0.00 0.00 10 8 -0.02 -0.03 -0.00 0.02 -0.00 0.00 0.03 -0.00 0.00 11 6 0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.02 0.00 12 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.14 0.82 -0.00 13 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.36 0.00 14 8 0.01 -0.01 0.00 -0.00 0.00 0.00 0.17 -0.23 0.00 15 1 -0.01 -0.02 -0.03 -0.05 0.06 0.04 -0.18 -0.06 -0.08 16 1 -0.01 -0.02 0.03 -0.05 0.06 -0.04 -0.18 -0.06 0.08 17 1 -0.15 -0.10 -0.00 -0.29 0.22 -0.00 0.01 0.01 -0.00 18 1 -0.30 -0.09 -0.00 0.26 0.31 0.00 0.02 0.00 0.00 19 1 0.27 -0.05 0.00 0.03 -0.01 -0.00 -0.01 0.00 -0.00 20 1 -0.14 0.11 -0.11 -0.10 0.01 -0.05 0.00 -0.00 0.00 21 1 -0.14 0.11 0.11 -0.10 0.01 0.05 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3001.3949 3008.8004 3037.5275 Red. masses -- 1.0377 1.0537 1.1003 Frc consts -- 5.5076 5.6202 5.9812 IR Inten -- 88.7988 28.5719 31.5206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 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 6 -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 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.02 -0.06 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 -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 -0.01 -0.02 0.03 0.09 0.38 -0.59 0.00 0.00 -0.00 16 1 -0.01 -0.02 -0.03 0.09 0.38 0.59 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.08 0.38 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.02 20 1 0.26 -0.27 -0.53 0.01 -0.01 -0.03 -0.30 0.31 0.56 21 1 0.26 -0.27 0.53 0.01 -0.01 0.03 0.30 -0.30 0.56 52 53 54 A A A Frequencies -- 3057.2105 3076.4253 3131.8447 Red. masses -- 1.1086 1.0980 1.0882 Frc consts -- 6.1050 6.1225 6.2886 IR Inten -- 38.1040 24.7048 34.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.09 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 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.07 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 8 1 0.00 0.00 0.00 -0.02 -0.04 0.00 0.10 0.25 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 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 -0.11 -0.40 0.57 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.11 0.40 0.57 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 -0.06 -0.16 -0.00 18 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.56 0.76 -0.00 19 1 -0.00 -0.00 -0.00 0.21 0.90 -0.00 0.00 0.02 -0.00 20 1 -0.00 0.00 0.00 -0.11 0.09 0.22 -0.01 0.01 0.01 21 1 0.00 -0.00 0.00 -0.11 0.09 -0.22 -0.01 0.01 -0.01 55 56 57 A A A Frequencies -- 3135.1057 3181.5927 3206.4162 Red. masses -- 1.0884 1.0919 1.0904 Frc consts -- 6.3030 6.5124 6.6052 IR Inten -- 31.7060 7.5477 5.0496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.03 -0.08 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.05 -0.07 0.00 7 6 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 8 1 0.35 0.88 0.00 -0.01 -0.02 -0.00 0.04 0.10 0.00 9 1 0.07 -0.09 0.00 0.00 -0.01 0.00 -0.59 0.80 -0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 8 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 16 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 17 1 0.03 0.07 0.00 0.38 0.90 0.00 0.01 0.01 0.00 18 1 0.16 -0.21 0.00 -0.11 0.14 -0.00 0.01 -0.01 0.00 19 1 0.01 0.04 -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 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 165.05517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 512.076927 4810.654906 5300.214334 X 1.000000 -0.000726 0.000006 Y 0.000726 1.000000 0.000002 Z -0.000006 -0.000002 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16914 0.01800 0.01634 Rotational constants (GHZ): 3.52436 0.37515 0.34050 Zero-point vibrational energy 422104.1 (Joules/Mol) 100.88531 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.07 55.92 65.19 138.01 188.48 (Kelvin) 229.40 309.52 421.34 461.16 534.03 614.49 730.31 748.04 748.61 876.52 942.48 983.72 1030.64 1105.21 1176.12 1201.40 1231.57 1297.84 1337.72 1376.50 1432.84 1454.71 1456.93 1476.90 1524.61 1632.57 1714.86 1761.81 1790.98 1833.35 1903.74 1926.04 1928.06 1955.90 2029.23 2079.09 2106.60 2136.34 2157.06 2221.55 2300.36 2374.07 2428.78 4318.34 4328.99 4370.32 4398.64 4426.29 4506.03 4510.72 4577.60 4613.32 Zero-point correction= 0.160771 (Hartree/Particle) Thermal correction to Energy= 0.172119 Thermal correction to Enthalpy= 0.173063 Thermal correction to Gibbs Free Energy= 0.121349 Sum of electronic and zero-point Energies= -574.130438 Sum of electronic and thermal Energies= -574.119090 Sum of electronic and thermal Enthalpies= -574.118145 Sum of electronic and thermal Free Energies= -574.169859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.006 40.771 108.841 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.946 Vibrational 106.229 34.810 36.683 Vibration 1 0.594 1.982 5.383 Vibration 2 0.594 1.981 5.316 Vibration 3 0.595 1.979 5.012 Vibration 4 0.603 1.952 3.536 Vibration 5 0.612 1.922 2.931 Vibration 6 0.621 1.892 2.556 Vibration 7 0.645 1.818 2.000 Vibration 8 0.688 1.687 1.457 Vibration 9 0.706 1.634 1.307 Vibration 10 0.743 1.531 1.075 Vibration 11 0.789 1.411 0.868 Vibration 12 0.863 1.233 0.639 Vibration 13 0.875 1.206 0.610 Vibration 14 0.875 1.205 0.609 Vibration 15 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.152500D-55 -55.816730 -128.522769 Total V=0 0.135743D+19 18.132719 41.752128 Vib (Bot) 0.141453D-69 -69.849389 -160.834162 Vib (Bot) 1 0.550613D+01 0.740847 1.705862 Vib (Bot) 2 0.532349D+01 0.726196 1.672128 Vib (Bot) 3 0.456420D+01 0.659364 1.518242 Vib (Bot) 4 0.214125D+01 0.330668 0.761391 Vib (Bot) 5 0.155584D+01 0.191964 0.442014 Vib (Bot) 6 0.126818D+01 0.103182 0.237585 Vib (Bot) 7 0.921326D+00 -0.035587 -0.081941 Vib (Bot) 8 0.652003D+00 -0.185751 -0.427707 Vib (Bot) 9 0.586301D+00 -0.231880 -0.533922 Vib (Bot) 10 0.490112D+00 -0.309705 -0.713121 Vib (Bot) 11 0.408887D+00 -0.388397 -0.894316 Vib (Bot) 12 0.321603D+00 -0.492680 -1.134438 Vib (Bot) 13 0.310485D+00 -0.507959 -1.169619 Vib (Bot) 14 0.310139D+00 -0.508444 -1.170735 Vib (Bot) 15 0.242778D+00 -0.614790 -1.415607 Vib (V=0) 0.125910D+05 4.100059 9.440735 Vib (V=0) 1 0.602879D+01 0.780230 1.796546 Vib (V=0) 2 0.584692D+01 0.766927 1.765914 Vib (V=0) 3 0.509150D+01 0.706846 1.627573 Vib (V=0) 4 0.269885D+01 0.431179 0.992827 Vib (V=0) 5 0.213421D+01 0.329236 0.758095 Vib (V=0) 6 0.186319D+01 0.270257 0.622290 Vib (V=0) 7 0.154826D+01 0.189843 0.437129 Vib (V=0) 8 0.132165D+01 0.121116 0.278880 Vib (V=0) 9 0.127055D+01 0.103992 0.239451 Vib (V=0) 10 0.120015D+01 0.079235 0.182446 Vib (V=0) 11 0.114590D+01 0.059147 0.136192 Vib (V=0) 12 0.109450D+01 0.039215 0.090296 Vib (V=0) 13 0.108856D+01 0.036852 0.084854 Vib (V=0) 14 0.108838D+01 0.036779 0.084686 Vib (V=0) 15 0.105582D+01 0.023592 0.054322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833485D+08 7.920898 18.238541 Rotational 0.129349D+07 6.111762 14.072852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004385 -0.000001725 -0.000001918 2 6 -0.000021629 -0.000000346 -0.000001210 3 6 0.000005915 0.000000278 0.000008537 4 6 0.000004756 -0.000000283 -0.000007626 5 6 -0.000009575 0.000004249 -0.000005012 6 6 -0.000001311 -0.000000643 0.000001547 7 6 0.000008017 0.000000415 -0.000008650 8 1 0.000001040 -0.000000376 -0.000002039 9 1 0.000004323 -0.000000561 -0.000006722 10 8 0.000004659 -0.000004797 0.000003250 11 6 0.000002267 -0.000003459 0.000021340 12 6 0.000000568 0.000001849 -0.000005265 13 8 -0.000000669 0.000000631 -0.000002872 14 8 -0.000004572 -0.000000288 0.000000140 15 1 -0.000001351 0.000001243 0.000001781 16 1 -0.000000243 0.000001972 0.000000880 17 1 0.000000407 0.000000266 0.000000329 18 1 0.000000837 -0.000000461 0.000000854 19 1 0.000002397 0.000000554 0.000002848 20 1 -0.000000126 -0.000002913 -0.000000190 21 1 -0.000000094 0.000004396 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021629 RMS 0.000005159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035617 RMS 0.000005868 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 --- 0.00011 0.00141 0.00375 0.01296 0.01404 Eigenvalues --- 0.01719 0.01735 0.01912 0.02140 0.02288 Eigenvalues --- 0.02672 0.02753 0.03169 0.05685 0.05790 Eigenvalues --- 0.05889 0.05912 0.08375 0.09173 0.10805 Eigenvalues --- 0.11347 0.11811 0.11873 0.12623 0.13035 Eigenvalues --- 0.13762 0.14568 0.16607 0.17740 0.18779 Eigenvalues --- 0.19034 0.19329 0.19887 0.21005 0.22489 Eigenvalues --- 0.26418 0.29729 0.30600 0.32107 0.32160 Eigenvalues --- 0.32278 0.32901 0.33270 0.33907 0.34057 Eigenvalues --- 0.34608 0.35009 0.35704 0.36186 0.38197 Eigenvalues --- 0.40348 0.44167 0.45660 0.49006 0.54038 Eigenvalues --- 0.56560 0.74884 Angle between quadratic step and forces= 85.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049152 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 -0.00000 0.00000 -0.00000 -0.00000 2.85256 R2 2.06430 -0.00000 0.00000 -0.00001 -0.00001 2.06429 R3 2.06975 -0.00000 0.00000 0.00000 0.00000 2.06975 R4 2.06977 -0.00000 0.00000 -0.00002 -0.00002 2.06975 R5 2.64910 0.00001 0.00000 0.00003 0.00003 2.64913 R6 2.62767 -0.00001 0.00000 -0.00004 -0.00004 2.62763 R7 2.61245 -0.00001 0.00000 -0.00002 -0.00002 2.61243 R8 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R9 2.65853 0.00001 0.00000 0.00003 0.00003 2.65856 R10 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R11 2.64628 0.00001 0.00000 -0.00001 -0.00001 2.64627 R12 2.53430 0.00002 0.00000 0.00002 0.00002 2.53432 R13 2.63741 0.00001 0.00000 0.00003 0.00003 2.63743 R14 2.04184 -0.00001 0.00000 -0.00001 -0.00001 2.04183 R15 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R16 2.72704 0.00001 0.00000 0.00003 0.00003 2.72707 R17 2.94843 -0.00001 0.00000 -0.00004 -0.00004 2.94839 R18 2.06771 0.00000 0.00000 0.00001 0.00001 2.06771 R19 2.06772 -0.00000 0.00000 -0.00001 -0.00001 2.06771 R20 2.34690 -0.00000 0.00000 -0.00000 -0.00000 2.34690 R21 2.37063 0.00000 0.00000 0.00001 0.00001 2.37063 A1 1.93861 -0.00000 0.00000 -0.00002 -0.00002 1.93859 A2 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 A3 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 A4 1.87574 0.00000 0.00000 -0.00001 -0.00001 1.87573 A5 1.87570 0.00000 0.00000 0.00003 0.00003 1.87573 A6 1.86733 -0.00000 0.00000 -0.00002 -0.00002 1.86732 A7 2.11328 -0.00000 0.00000 -0.00002 -0.00002 2.11326 A8 2.12590 0.00000 0.00000 0.00003 0.00003 2.12593 A9 2.04400 -0.00000 0.00000 -0.00001 -0.00001 2.04399 A10 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A11 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A12 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A13 2.10920 0.00000 0.00000 0.00001 0.00001 2.10921 A14 2.11731 -0.00000 0.00000 0.00000 0.00000 2.11732 A15 2.05667 -0.00000 0.00000 -0.00001 -0.00001 2.05666 A16 2.06073 -0.00001 0.00000 -0.00002 -0.00002 2.06071 A17 2.02855 -0.00002 0.00000 -0.00005 -0.00005 2.02849 A18 2.19391 0.00002 0.00000 0.00007 0.00007 2.19398 A19 2.09544 0.00000 0.00000 0.00001 0.00001 2.09544 A20 2.09939 0.00000 0.00000 0.00002 0.00002 2.09941 A21 2.08836 -0.00000 0.00000 -0.00003 -0.00003 2.08833 A22 2.13379 0.00000 0.00000 0.00001 0.00001 2.13380 A23 2.08131 -0.00000 0.00000 -0.00001 -0.00001 2.08130 A24 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 A25 2.07796 0.00004 0.00000 0.00008 0.00008 2.07804 A26 1.97812 0.00000 0.00000 0.00000 0.00000 1.97813 A27 1.90443 0.00000 0.00000 -0.00001 -0.00001 1.90443 A28 1.90442 0.00000 0.00000 0.00001 0.00001 1.90443 A29 1.89038 -0.00000 0.00000 -0.00003 -0.00003 1.89034 A30 1.89031 0.00000 0.00000 0.00004 0.00004 1.89034 A31 1.89455 0.00000 0.00000 -0.00001 -0.00001 1.89455 A32 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A33 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A34 2.28276 0.00000 0.00000 0.00001 0.00001 2.28277 D1 -3.14049 0.00000 0.00000 -0.00113 -0.00113 3.14156 D2 0.00120 0.00000 0.00000 -0.00123 -0.00123 -0.00003 D3 -1.04539 -0.00000 0.00000 -0.00115 -0.00115 -1.04654 D4 2.09630 -0.00000 0.00000 -0.00125 -0.00125 2.09505 D5 1.04764 -0.00000 0.00000 -0.00116 -0.00116 1.04648 D6 -2.09386 -0.00000 0.00000 -0.00126 -0.00126 -2.09512 D7 -3.14147 -0.00000 0.00000 -0.00013 -0.00013 3.14159 D8 0.00013 -0.00000 0.00000 -0.00013 -0.00013 -0.00000 D9 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D10 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 3.14159 D11 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D12 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D15 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D19 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D20 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D21 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D22 0.00003 -0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D24 -3.14152 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D25 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D27 -3.14130 -0.00000 0.00000 -0.00029 -0.00029 3.14159 D28 0.00035 -0.00000 0.00000 -0.00036 -0.00036 -0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D30 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 3.14111 0.00000 0.00000 0.00048 0.00048 -3.14159 D34 -1.03414 -0.00000 0.00000 0.00043 0.00043 -1.03371 D35 1.03329 0.00000 0.00000 0.00042 0.00042 1.03371 D36 -0.00031 -0.00000 0.00000 0.00031 0.00031 -0.00000 D37 3.14133 -0.00000 0.00000 0.00026 0.00026 3.14159 D38 -2.11616 0.00000 0.00000 0.00034 0.00034 -2.11583 D39 1.02548 -0.00000 0.00000 0.00029 0.00029 1.02577 D40 2.11547 0.00000 0.00000 0.00034 0.00034 2.11582 D41 -1.02607 0.00000 0.00000 0.00029 0.00029 -1.02577 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-6.667788D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3824 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4068 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3411 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0805 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0864 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4431 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5602 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0942 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0942 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2419 -DE/DX = 0.0 ! ! R21 R(12,14) 1.2545 -DE/DX = 0.0 ! ! A1 A(2,1,19) 111.0731 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.7951 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.795 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.4711 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.4712 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0809 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8069 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.1123 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6508 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.4018 -DE/DX = 0.0 ! ! A12 A(4,3,18) 118.9474 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8489 -DE/DX = 0.0 ! ! A14 A(3,4,17) 121.3133 -DE/DX = 0.0 ! ! A15 A(5,4,17) 117.8378 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.0701 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.2242 -DE/DX = 0.0 ! ! A18 A(6,5,10) 125.7057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0601 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2874 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6525 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.2577 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2498 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4925 -DE/DX = 0.0 ! ! A25 A(5,10,11) 119.0627 -DE/DX = 0.0 ! ! A26 A(10,11,12) 113.3382 -DE/DX = 0.0 ! ! A27 A(10,11,15) 109.1157 -DE/DX = 0.0 ! ! A28 A(10,11,16) 109.1157 -DE/DX = 0.0 ! ! A29 A(12,11,15) 108.3087 -DE/DX = 0.0 ! ! A30 A(12,11,16) 108.3087 -DE/DX = 0.0 ! ! A31 A(15,11,16) 108.5495 -DE/DX = 0.0 ! ! A32 A(11,12,13) 118.5792 -DE/DX = 0.0 ! ! A33 A(11,12,14) 110.628 -DE/DX = 0.0 ! ! A34 A(13,12,14) 130.7928 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9982 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) -0.0019 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.9625 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 120.0374 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 59.9589 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -120.0413 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) -0.0002 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) 179.9999 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.9998 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0002 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.9999 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) 180.0 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) -180.0 -DE/DX = 0.0 ! ! D18 D(18,3,4,17) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) -179.9999 -DE/DX = 0.0 ! ! D22 D(17,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9999 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9999 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -0.0001 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -180.0 -DE/DX = 0.0 ! ! D34 D(5,10,11,15) -59.2272 -DE/DX = 0.0 ! ! D35 D(5,10,11,16) 59.2273 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) -0.0002 -DE/DX = 0.0 ! ! D37 D(10,11,12,14) 179.9999 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.2278 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 58.7722 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 121.2275 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -58.7725 -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 0.620106D+01 0.157615D+02 0.525747D+02 x 0.298132D+00 0.757777D+00 0.252767D+01 y -0.687522D-01 -0.174751D+00 -0.582905D+00 z -0.619350D+01 -0.157423D+02 -0.525107D+02 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 0.131536D+03 0.194916D+02 0.216874D+02 aniso 0.919375D+02 0.136237D+02 0.151584D+02 xx 0.130655D+03 0.193610D+02 0.215420D+02 yx 0.270627D+00 0.401028D-01 0.446203D-01 yy 0.795294D+02 0.117850D+02 0.131126D+02 zx -0.804864D+01 -0.119269D+01 -0.132704D+01 zy 0.115697D+01 0.171446D+00 0.190759D+00 zz 0.184424D+03 0.273288D+02 0.304074D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00031377 0.02007454 -0.00009749 6 0.13709309 0.01816780 -2.84934796 6 2.46903398 0.00045952 -4.10611108 6 2.62075882 -0.00119964 -6.71415583 6 0.42142854 0.01495203 -8.20762663 6 -1.92040823 0.03264863 -6.97544593 6 -2.02665721 0.03398972 -4.34018148 1 -3.86887743 0.04787656 -3.43433833 1 -3.65264025 0.04526271 -8.05633413 8 0.77196860 0.01176256 -10.71756100 6 -1.40562518 0.02841211 -12.35907771 6 -0.70879201 0.02376104 -15.22397656 8 1.55904923 0.00752350 -15.82777818 8 -2.66712807 0.03812797 -16.55985789 1 -2.56062924 -1.64162439 -11.96874615 1 -2.53535368 1.71553750 -11.96819261 1 4.42854394 -0.01491717 -7.67473459 1 4.20507178 -0.01232564 -3.00957035 1 -1.96002209 0.03270969 0.64852091 1 0.91308546 -1.64909834 0.81440548 1 0.93407121 1.67820364 0.81321212 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620106D+01 0.157615D+02 0.525747D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620106D+01 0.157615D+02 0.525747D+02 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 0.131536D+03 0.194916D+02 0.216874D+02 aniso 0.919375D+02 0.136237D+02 0.151584D+02 xx 0.130006D+03 0.192649D+02 0.214351D+02 yx -0.372650D+00 -0.552211D-01 -0.614417D-01 yy 0.795168D+02 0.117832D+02 0.131106D+02 zx 0.542521D+01 0.803933D+00 0.894497D+00 zy -0.263197D-01 -0.390018D-02 -0.433954D-02 zz 0.185085D+03 0.274268D+02 0.305164D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H9O3(1-)\ESSELMAN\16- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C9H9O3(-1) 2-(p-tolyloxy)acetate C1\\-1,1\C,-0.000171 16,-0.0106218093,0.0001613224\C,-0.0000319306,0.0071233077,1.509568053 8\C,1.2005794084,0.0241961676,2.2330329104\C,1.2144232555,0.0403971236 ,3.61532025\C,0.0139351091,0.0403024885,4.3488086668\C,-1.1925322656,0 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My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 1 hours 22 minutes 49.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 12.5 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:24:56 2026.