Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/393769/Gau-17907.inp" -scrdir="/scratch/webmo-13362/393769/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 11-Jul-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; -------------------- C8H16O4 [12]-crown-4 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 O 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 O 10 B10 9 A9 8 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 10 B14 11 A13 12 D12 0 H 10 B15 11 A14 12 D13 0 H 9 B16 10 A15 11 D14 0 H 9 B17 10 A16 11 D15 0 H 7 B18 8 A17 9 D16 0 H 7 B19 8 A18 9 D17 0 H 6 B20 7 A19 8 D18 0 H 6 B21 7 A20 8 D19 0 H 4 B22 5 A21 6 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 3 B25 4 A24 5 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.41839 B2 1.42163 B3 1.52352 B4 1.42159 B5 1.42032 B6 1.52085 B7 1.41839 B8 1.42163 B9 1.52352 B10 1.42159 B11 1.52085 B12 1.09888 B13 1.10397 B14 1.10066 B15 1.09511 B16 1.09732 B17 1.10443 B18 1.09925 B19 1.09834 B20 1.10397 B21 1.09888 B22 1.09511 B23 1.10066 B24 1.10443 B25 1.09732 B26 1.09834 B27 1.09925 A1 115.30926 A2 107.82705 A3 112.69057 A4 114.5334 A5 110.08815 A6 111.64364 A7 115.30926 A8 107.82705 A9 112.69057 A10 111.64364 A11 107.8914 A12 109.79868 A13 110.72555 A14 106.78204 A15 110.26989 A16 109.40836 A17 111.38236 A18 107.18439 A19 109.79868 A20 107.8914 A21 106.78204 A22 110.72555 A23 109.40836 A24 110.26989 A25 107.18439 A26 111.38236 D1 -168.74395 D2 76.25468 D3 88.71724 D4 -145.05857 D5 72.2223 D6 -99.26235 D7 168.74395 D8 -76.25468 D9 99.26235 D10 49.24916 D11 166.55486 D12 34.65543 D13 151.93518 D14 44.90259 D15 164.09963 D16 24.23526 D17 141.97722 D18 -166.55486 D19 -49.24916 D20 -151.93518 D21 -34.65543 D22 -164.09963 D23 -44.90259 D24 -141.97722 D25 -24.23526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4184 estimate D2E/DX2 ! ! R2 R(1,12) 1.5208 estimate D2E/DX2 ! ! R3 R(1,27) 1.0983 estimate D2E/DX2 ! ! R4 R(1,28) 1.0993 estimate D2E/DX2 ! ! R5 R(2,3) 1.4216 estimate D2E/DX2 ! ! R6 R(3,4) 1.5235 estimate D2E/DX2 ! ! R7 R(3,25) 1.1044 estimate D2E/DX2 ! ! R8 R(3,26) 1.0973 estimate D2E/DX2 ! ! R9 R(4,5) 1.4216 estimate D2E/DX2 ! ! R10 R(4,23) 1.0951 estimate D2E/DX2 ! ! R11 R(4,24) 1.1007 estimate D2E/DX2 ! ! R12 R(5,6) 1.4203 estimate D2E/DX2 ! ! R13 R(6,7) 1.5208 estimate D2E/DX2 ! ! R14 R(6,21) 1.104 estimate D2E/DX2 ! ! R15 R(6,22) 1.0989 estimate D2E/DX2 ! ! R16 R(7,8) 1.4184 estimate D2E/DX2 ! ! R17 R(7,19) 1.0993 estimate D2E/DX2 ! ! R18 R(7,20) 1.0983 estimate D2E/DX2 ! ! R19 R(8,9) 1.4216 estimate D2E/DX2 ! ! R20 R(9,10) 1.5235 estimate D2E/DX2 ! ! R21 R(9,17) 1.0973 estimate D2E/DX2 ! ! R22 R(9,18) 1.1044 estimate D2E/DX2 ! ! R23 R(10,11) 1.4216 estimate D2E/DX2 ! ! R24 R(10,15) 1.1007 estimate D2E/DX2 ! ! R25 R(10,16) 1.0951 estimate D2E/DX2 ! ! R26 R(11,12) 1.4203 estimate D2E/DX2 ! ! R27 R(12,13) 1.0989 estimate D2E/DX2 ! ! R28 R(12,14) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.6436 estimate D2E/DX2 ! ! A2 A(2,1,27) 107.1844 estimate D2E/DX2 ! ! A3 A(2,1,28) 111.3824 estimate D2E/DX2 ! ! A4 A(12,1,27) 108.5595 estimate D2E/DX2 ! ! A5 A(12,1,28) 110.0724 estimate D2E/DX2 ! ! A6 A(27,1,28) 107.8414 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.3093 estimate D2E/DX2 ! ! A8 A(2,3,4) 107.827 estimate D2E/DX2 ! ! A9 A(2,3,25) 110.0229 estimate D2E/DX2 ! ! A10 A(2,3,26) 110.8536 estimate D2E/DX2 ! ! A11 A(4,3,25) 109.4084 estimate D2E/DX2 ! ! A12 A(4,3,26) 110.2699 estimate D2E/DX2 ! ! A13 A(25,3,26) 108.4501 estimate D2E/DX2 ! ! A14 A(3,4,5) 112.6906 estimate D2E/DX2 ! ! A15 A(3,4,23) 108.7558 estimate D2E/DX2 ! ! A16 A(3,4,24) 109.7641 estimate D2E/DX2 ! ! A17 A(5,4,23) 106.782 estimate D2E/DX2 ! ! A18 A(5,4,24) 110.7255 estimate D2E/DX2 ! ! A19 A(23,4,24) 107.9531 estimate D2E/DX2 ! ! A20 A(4,5,6) 114.5334 estimate D2E/DX2 ! ! A21 A(5,6,7) 110.0882 estimate D2E/DX2 ! ! A22 A(5,6,21) 109.9816 estimate D2E/DX2 ! ! A23 A(5,6,22) 111.1668 estimate D2E/DX2 ! ! A24 A(7,6,21) 109.7987 estimate D2E/DX2 ! ! A25 A(7,6,22) 107.8914 estimate D2E/DX2 ! ! A26 A(21,6,22) 107.8599 estimate D2E/DX2 ! ! A27 A(6,7,8) 111.6436 estimate D2E/DX2 ! ! A28 A(6,7,19) 110.0724 estimate D2E/DX2 ! ! A29 A(6,7,20) 108.5595 estimate D2E/DX2 ! ! A30 A(8,7,19) 111.3824 estimate D2E/DX2 ! ! A31 A(8,7,20) 107.1844 estimate D2E/DX2 ! ! A32 A(19,7,20) 107.8414 estimate D2E/DX2 ! ! A33 A(7,8,9) 115.3093 estimate D2E/DX2 ! ! A34 A(8,9,10) 107.827 estimate D2E/DX2 ! ! A35 A(8,9,17) 110.8536 estimate D2E/DX2 ! ! A36 A(8,9,18) 110.0229 estimate D2E/DX2 ! ! A37 A(10,9,17) 110.2699 estimate D2E/DX2 ! ! A38 A(10,9,18) 109.4084 estimate D2E/DX2 ! ! A39 A(17,9,18) 108.4501 estimate D2E/DX2 ! ! A40 A(9,10,11) 112.6906 estimate D2E/DX2 ! ! A41 A(9,10,15) 109.7641 estimate D2E/DX2 ! ! A42 A(9,10,16) 108.7558 estimate D2E/DX2 ! ! A43 A(11,10,15) 110.7255 estimate D2E/DX2 ! ! A44 A(11,10,16) 106.782 estimate D2E/DX2 ! ! A45 A(15,10,16) 107.9531 estimate D2E/DX2 ! ! A46 A(10,11,12) 114.5334 estimate D2E/DX2 ! ! A47 A(1,12,11) 110.0882 estimate D2E/DX2 ! ! A48 A(1,12,13) 107.8914 estimate D2E/DX2 ! ! A49 A(1,12,14) 109.7987 estimate D2E/DX2 ! ! A50 A(11,12,13) 111.1668 estimate D2E/DX2 ! ! A51 A(11,12,14) 109.9816 estimate D2E/DX2 ! ! A52 A(13,12,14) 107.8599 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 99.2624 estimate D2E/DX2 ! ! D2 D(27,1,2,3) -141.9772 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -24.2353 estimate D2E/DX2 ! ! D4 D(2,1,12,11) -72.2223 estimate D2E/DX2 ! ! D5 D(2,1,12,13) 49.2492 estimate D2E/DX2 ! ! D6 D(2,1,12,14) 166.5549 estimate D2E/DX2 ! ! D7 D(27,1,12,11) 169.8391 estimate D2E/DX2 ! ! D8 D(27,1,12,13) -68.6894 estimate D2E/DX2 ! ! D9 D(27,1,12,14) 48.6163 estimate D2E/DX2 ! ! D10 D(28,1,12,11) 52.0139 estimate D2E/DX2 ! ! D11 D(28,1,12,13) 173.4854 estimate D2E/DX2 ! ! D12 D(28,1,12,14) -69.2089 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -168.7439 estimate D2E/DX2 ! ! D14 D(1,2,3,25) 72.0004 estimate D2E/DX2 ! ! D15 D(1,2,3,26) -47.9515 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 76.2547 estimate D2E/DX2 ! ! D17 D(2,3,4,23) -41.9409 estimate D2E/DX2 ! ! D18 D(2,3,4,24) -159.8397 estimate D2E/DX2 ! ! D19 D(25,3,4,5) -164.0996 estimate D2E/DX2 ! ! D20 D(25,3,4,23) 77.7048 estimate D2E/DX2 ! ! D21 D(25,3,4,24) -40.1941 estimate D2E/DX2 ! ! D22 D(26,3,4,5) -44.9026 estimate D2E/DX2 ! ! D23 D(26,3,4,23) -163.0982 estimate D2E/DX2 ! ! D24 D(26,3,4,24) 79.003 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 88.7172 estimate D2E/DX2 ! ! D26 D(23,4,5,6) -151.9352 estimate D2E/DX2 ! ! D27 D(24,4,5,6) -34.6554 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -145.0586 estimate D2E/DX2 ! ! D29 D(4,5,6,21) 93.828 estimate D2E/DX2 ! ! D30 D(4,5,6,22) -25.561 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 72.2223 estimate D2E/DX2 ! ! D32 D(5,6,7,19) -52.0139 estimate D2E/DX2 ! ! D33 D(5,6,7,20) -169.8391 estimate D2E/DX2 ! ! D34 D(21,6,7,8) -166.5549 estimate D2E/DX2 ! ! D35 D(21,6,7,19) 69.2089 estimate D2E/DX2 ! ! D36 D(21,6,7,20) -48.6163 estimate D2E/DX2 ! ! D37 D(22,6,7,8) -49.2492 estimate D2E/DX2 ! ! D38 D(22,6,7,19) -173.4854 estimate D2E/DX2 ! ! D39 D(22,6,7,20) 68.6894 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -99.2624 estimate D2E/DX2 ! ! D41 D(19,7,8,9) 24.2353 estimate D2E/DX2 ! ! D42 D(20,7,8,9) 141.9772 estimate D2E/DX2 ! ! D43 D(7,8,9,10) 168.7439 estimate D2E/DX2 ! ! D44 D(7,8,9,17) 47.9515 estimate D2E/DX2 ! ! D45 D(7,8,9,18) -72.0004 estimate D2E/DX2 ! ! D46 D(8,9,10,11) -76.2547 estimate D2E/DX2 ! ! D47 D(8,9,10,15) 159.8397 estimate D2E/DX2 ! ! D48 D(8,9,10,16) 41.9409 estimate D2E/DX2 ! ! D49 D(17,9,10,11) 44.9026 estimate D2E/DX2 ! ! D50 D(17,9,10,15) -79.003 estimate D2E/DX2 ! ! D51 D(17,9,10,16) 163.0982 estimate D2E/DX2 ! ! D52 D(18,9,10,11) 164.0996 estimate D2E/DX2 ! ! D53 D(18,9,10,15) 40.1941 estimate D2E/DX2 ! ! D54 D(18,9,10,16) -77.7048 estimate D2E/DX2 ! ! D55 D(9,10,11,12) -88.7172 estimate D2E/DX2 ! ! D56 D(15,10,11,12) 34.6554 estimate D2E/DX2 ! ! D57 D(16,10,11,12) 151.9352 estimate D2E/DX2 ! ! D58 D(10,11,12,1) 145.0586 estimate D2E/DX2 ! ! D59 D(10,11,12,13) 25.561 estimate D2E/DX2 ! ! D60 D(10,11,12,14) -93.828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.418393 3 6 0 1.285170 0.000000 2.026144 4 6 0 1.098706 -0.283103 3.511473 5 8 0 0.829702 -1.653123 3.779063 6 6 0 1.986201 -2.453357 3.977699 7 6 0 1.758671 -3.848548 3.416760 8 8 0 1.758671 -3.848548 1.998367 9 6 0 0.473501 -3.848548 1.390616 10 6 0 0.659965 -3.565444 -0.094713 11 8 0 0.928969 -2.195425 -0.362303 12 6 0 -0.227530 -1.395190 -0.560938 13 1 0 -1.100439 -1.825873 -0.050952 14 1 0 -0.461866 -1.331601 -1.637874 15 1 0 -0.226330 -3.904517 -0.652361 16 1 0 1.523709 -4.133654 -0.455752 17 1 0 -0.173236 -3.087084 1.844493 18 1 0 -0.005431 -4.835432 1.518828 19 1 0 0.825292 -4.268715 3.817538 20 1 0 2.585283 -4.494897 3.741263 21 1 0 2.220537 -2.516946 5.054635 22 1 0 2.859110 -2.022675 3.467712 23 1 0 0.234962 0.285106 3.872513 24 1 0 1.985000 0.055970 4.069122 25 1 0 1.764102 0.986885 1.897932 26 1 0 1.931907 -0.761464 1.572267 27 1 0 -0.826612 0.646350 -0.324503 28 1 0 0.933379 0.420168 -0.400777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418393 0.000000 3 C 2.399359 1.421627 0.000000 4 C 3.690223 2.380816 1.523521 0.000000 5 O 4.207439 2.998997 2.452140 1.421591 0.000000 6 C 5.077996 4.063742 3.212315 2.390610 1.420324 7 C 5.438611 4.679499 4.119385 3.627247 2.411252 8 O 4.679499 4.270903 3.877666 3.929050 2.975525 9 C 4.119385 3.877666 3.984222 4.195391 3.263656 10 C 3.627247 3.929050 4.195391 4.896002 4.323416 11 O 2.411252 2.975525 3.263656 4.323416 4.177901 12 C 1.520848 2.432299 3.305724 4.424949 4.474358 13 H 2.132457 2.589160 3.652296 4.461754 4.292354 14 H 2.160813 3.365599 4.272040 5.481835 5.578059 15 H 3.965105 4.425438 4.970340 5.675198 5.081486 16 H 4.429051 4.787609 4.827401 5.544929 4.956646 17 H 3.600313 3.121163 3.419069 3.501280 2.608580 18 H 5.068360 4.836478 5.030351 5.090526 3.991642 19 H 5.785899 4.965776 4.652151 4.006686 2.615879 20 H 6.394125 5.681858 4.983576 4.472351 3.340535 21 H 6.067548 4.948541 4.047429 2.937670 2.075499 22 H 4.928565 4.057762 2.940513 2.475287 2.086146 23 H 3.890096 2.481772 2.143198 1.095109 2.029576 24 H 4.527815 3.312057 2.160243 1.100664 2.083230 25 H 2.772750 2.077488 1.104426 2.158503 3.373633 26 H 2.604633 2.082251 1.097315 2.164156 2.622949 27 H 1.098343 2.034390 3.225358 4.391520 4.987004 28 H 1.099254 2.087371 2.488021 3.978395 4.666942 6 7 8 9 10 6 C 0.000000 7 C 1.520848 0.000000 8 O 2.432299 1.418393 0.000000 9 C 3.305724 2.399359 1.421627 0.000000 10 C 4.424949 3.690223 2.380816 1.523521 0.000000 11 O 4.474358 4.207439 2.998997 2.452140 1.421591 12 C 5.159413 5.077996 4.063742 3.212315 2.390610 13 H 5.113815 4.928565 4.057762 2.940513 2.475287 14 H 6.227843 6.067548 4.948541 4.047429 2.937670 15 H 5.332786 4.527815 3.312057 2.160243 1.100664 16 H 4.763694 3.890096 2.481772 2.143198 1.095109 17 H 3.100861 2.604633 2.082251 1.097315 2.164156 18 H 3.960672 2.772750 2.077488 1.104426 2.158503 19 H 2.160761 1.099254 2.087371 2.488021 3.978395 20 H 2.140721 1.098343 2.034390 3.225358 4.391520 21 H 1.103969 2.160813 3.365599 4.272040 5.481835 22 H 1.098883 2.132457 2.589160 3.652296 4.461754 23 H 3.252243 4.429051 4.787609 4.827401 5.544929 24 H 2.510992 3.965105 4.425438 4.970340 5.675198 25 H 4.026167 5.068360 4.836478 5.030351 5.090526 26 H 2.941352 3.600313 3.121163 3.419069 3.501280 27 H 6.002419 6.394125 5.681858 4.983576 4.472351 28 H 5.341969 5.785899 4.965776 4.652151 4.006686 11 12 13 14 15 11 O 0.000000 12 C 1.420324 0.000000 13 H 2.086146 1.098883 0.000000 14 H 2.075499 1.103969 1.780563 0.000000 15 H 2.083230 2.510992 2.333779 2.765251 0.000000 16 H 2.029576 3.252243 3.517935 3.631999 1.775892 17 H 2.622949 2.941352 2.458266 3.910487 2.627794 18 H 3.373633 4.026167 3.566609 4.738136 2.372649 19 H 4.666942 5.341969 4.963983 6.328107 4.606359 20 H 4.987004 6.002419 5.923608 6.944543 5.249538 21 H 5.578059 6.227843 6.129721 7.306846 6.362571 22 H 4.292354 5.113815 5.300731 6.129721 5.480536 23 H 4.956646 4.763694 4.651140 5.784780 6.183868 24 H 5.081486 5.332786 5.480536 6.362571 6.547353 25 H 3.991642 3.960672 4.462662 4.778309 5.864438 26 H 2.608580 3.100861 3.600406 4.044776 4.414265 27 H 3.340535 2.140721 2.502338 2.402139 4.601980 28 H 2.615879 2.160761 3.050162 2.558479 4.484542 16 17 18 19 20 16 H 0.000000 17 H 3.044020 0.000000 18 H 2.594172 1.786320 0.000000 19 H 4.332093 2.507232 2.509050 0.000000 20 H 4.344235 3.631680 3.430304 1.776104 0.000000 21 H 5.784780 4.044776 4.778309 2.558479 2.402139 22 H 4.651140 3.600406 4.462662 3.050162 2.502338 23 H 6.318242 3.956154 5.640703 4.592255 5.328195 24 H 6.183868 4.414265 5.864438 4.484542 4.601980 25 H 5.640703 4.511469 6.097077 5.673410 5.841416 26 H 3.956154 3.148688 4.511469 4.308904 4.366918 27 H 5.328195 4.366918 5.841416 6.636501 7.389445 28 H 4.592255 4.308904 5.673410 6.308050 6.636501 21 22 23 24 25 21 H 0.000000 22 H 1.780563 0.000000 23 H 3.631999 3.517935 0.000000 24 H 2.765251 2.333779 1.775892 0.000000 25 H 4.738136 3.566609 2.594172 2.372649 0.000000 26 H 3.910487 2.458266 3.044020 2.627794 1.786320 27 H 6.944543 5.923608 4.344235 5.249538 3.430304 28 H 6.328107 4.963983 4.332093 4.606359 2.509050 26 27 28 26 H 0.000000 27 H 3.631680 0.000000 28 H 2.507232 1.776104 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879335 1.924274 -1.708380 2 8 0 -0.879335 1.924274 -0.289987 3 6 0 0.405834 1.924274 0.317764 4 6 0 0.219371 1.641171 1.803093 5 8 0 -0.049634 0.271151 2.070683 6 6 0 1.106865 -0.529084 2.269318 7 6 0 0.879335 -1.924274 1.708380 8 8 0 0.879335 -1.924274 0.289987 9 6 0 -0.405834 -1.924274 -0.317764 10 6 0 -0.219371 -1.641171 -1.803093 11 8 0 0.049634 -0.271151 -2.070683 12 6 0 -1.106865 0.529084 -2.269318 13 1 0 -1.979774 0.098401 -1.759332 14 1 0 -1.341201 0.592673 -3.346255 15 1 0 -1.105665 -1.980244 -2.360741 16 1 0 0.644373 -2.209380 -2.164132 17 1 0 -1.052571 -1.162810 0.136113 18 1 0 -0.884767 -2.911159 -0.189552 19 1 0 -0.054044 -2.344442 2.109157 20 1 0 1.705947 -2.570623 2.032883 21 1 0 1.341201 -0.592673 3.346255 22 1 0 1.979774 -0.098401 1.759332 23 1 0 -0.644373 2.209380 2.164132 24 1 0 1.105665 1.980244 2.360741 25 1 0 0.884767 2.911159 0.189552 26 1 0 1.052571 1.162810 -0.136113 27 1 0 -1.705947 2.570623 -2.032883 28 1 0 0.054044 2.344442 -2.109157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0872162 0.8498210 0.5198909 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.5322007634 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.08D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -615.313595586 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14249 -19.14249 -19.13957 -19.13957 -10.22806 Alpha occ. eigenvalues -- -10.22806 -10.22744 -10.22744 -10.22737 -10.22737 Alpha occ. eigenvalues -- -10.22178 -10.22178 -1.03782 -1.02558 -1.02226 Alpha occ. eigenvalues -- -1.00820 -0.78415 -0.74701 -0.74240 -0.68475 Alpha occ. eigenvalues -- -0.64004 -0.60751 -0.59235 -0.58234 -0.51099 Alpha occ. eigenvalues -- -0.50739 -0.49616 -0.48944 -0.46789 -0.46605 Alpha occ. eigenvalues -- -0.44686 -0.44422 -0.43476 -0.42791 -0.40884 Alpha occ. eigenvalues -- -0.39703 -0.37673 -0.36520 -0.36336 -0.35846 Alpha occ. eigenvalues -- -0.32069 -0.31657 -0.30882 -0.30639 -0.26429 Alpha occ. eigenvalues -- -0.25514 -0.23710 -0.23670 Alpha virt. eigenvalues -- 0.09908 0.10003 0.11065 0.11349 0.12124 Alpha virt. eigenvalues -- 0.12442 0.14145 0.14392 0.15242 0.15474 Alpha virt. eigenvalues -- 0.16106 0.16187 0.16780 0.17593 0.17619 Alpha virt. eigenvalues -- 0.17696 0.18583 0.18878 0.20783 0.21499 Alpha virt. eigenvalues -- 0.24488 0.25545 0.26039 0.26098 0.26705 Alpha virt. eigenvalues -- 0.27202 0.29140 0.29257 0.50710 0.51835 Alpha virt. eigenvalues -- 0.52326 0.54128 0.54330 0.54859 0.56675 Alpha virt. eigenvalues -- 0.56857 0.56860 0.57993 0.58886 0.60781 Alpha virt. eigenvalues -- 0.63115 0.63471 0.64900 0.65369 0.65494 Alpha virt. eigenvalues -- 0.68173 0.73784 0.75612 0.76436 0.77834 Alpha virt. eigenvalues -- 0.78575 0.79209 0.82187 0.83214 0.84025 Alpha virt. eigenvalues -- 0.84306 0.86048 0.86529 0.88274 0.88287 Alpha virt. eigenvalues -- 0.89817 0.89965 0.91769 0.92648 0.94655 Alpha virt. eigenvalues -- 0.94974 0.95376 0.96078 0.98742 0.99983 Alpha virt. eigenvalues -- 1.02160 1.02836 1.03725 1.04499 1.06954 Alpha virt. eigenvalues -- 1.11816 1.17550 1.20460 1.22251 1.23373 Alpha virt. eigenvalues -- 1.28485 1.28521 1.33972 1.36012 1.39603 Alpha virt. eigenvalues -- 1.39639 1.43953 1.46282 1.51329 1.51565 Alpha virt. eigenvalues -- 1.54145 1.57480 1.57823 1.63597 1.66501 Alpha virt. eigenvalues -- 1.66781 1.67151 1.71331 1.71604 1.76180 Alpha virt. eigenvalues -- 1.77115 1.80425 1.82241 1.83346 1.86066 Alpha virt. eigenvalues -- 1.87002 1.89810 1.91446 1.95626 1.95837 Alpha virt. eigenvalues -- 2.00148 2.00625 2.03104 2.04836 2.06979 Alpha virt. eigenvalues -- 2.07648 2.07767 2.11533 2.11774 2.12426 Alpha virt. eigenvalues -- 2.14093 2.15819 2.15826 2.21640 2.22530 Alpha virt. eigenvalues -- 2.23475 2.24660 2.26281 2.33408 2.35482 Alpha virt. eigenvalues -- 2.40012 2.42482 2.43257 2.45674 2.47364 Alpha virt. eigenvalues -- 2.50014 2.53780 2.54771 2.56063 2.58236 Alpha virt. eigenvalues -- 2.66418 2.70544 2.71149 2.74162 2.78608 Alpha virt. eigenvalues -- 2.81666 2.84367 2.85841 2.96333 2.96367 Alpha virt. eigenvalues -- 2.98160 2.98502 3.90371 3.92972 3.96291 Alpha virt. eigenvalues -- 4.04405 4.19568 4.25661 4.28654 4.30018 Alpha virt. eigenvalues -- 4.44527 4.47319 4.49448 4.49711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878822 0.244320 -0.028751 0.005231 -0.000254 -0.000006 2 O 0.244320 8.225616 0.232183 -0.042728 0.001064 -0.000049 3 C -0.028751 0.232183 4.951044 0.355488 -0.046405 -0.005131 4 C 0.005231 -0.042728 0.355488 4.870610 0.245681 -0.027872 5 O -0.000254 0.001064 -0.046405 0.245681 8.209831 0.236832 6 C -0.000006 -0.000049 -0.005131 -0.027872 0.236832 4.929101 7 C 0.000001 0.000032 0.000269 0.004946 -0.045248 0.355198 8 O 0.000032 -0.000019 -0.000352 -0.000976 0.002594 -0.050498 9 C 0.000269 -0.000352 0.000488 0.000046 -0.002313 -0.001375 10 C 0.004946 -0.000976 0.000046 0.000061 -0.000168 -0.000133 11 O -0.045248 0.002594 -0.002313 -0.000168 -0.000002 0.000047 12 C 0.355198 -0.050498 -0.001375 -0.000133 0.000047 0.000005 13 H -0.031399 -0.001013 -0.000824 0.000071 -0.000032 -0.000004 14 H -0.041763 0.004001 -0.000054 0.000000 0.000000 0.000000 15 H -0.000092 0.000021 -0.000022 -0.000001 -0.000002 0.000004 16 H -0.000299 0.000000 0.000012 0.000001 -0.000005 0.000023 17 H -0.001210 0.004039 -0.000643 -0.000374 0.010906 0.001322 18 H -0.000013 0.000013 0.000005 -0.000030 0.000244 -0.000533 19 H 0.000000 0.000001 -0.000012 -0.000064 -0.001251 -0.043821 20 H 0.000000 0.000000 -0.000002 -0.000280 0.003295 -0.046690 21 H 0.000000 -0.000005 -0.000530 -0.003896 -0.040427 0.334885 22 H 0.000022 -0.000013 0.004150 -0.007126 -0.037487 0.345812 23 H 0.000068 0.002170 -0.046668 0.373077 -0.037078 0.005104 24 H -0.000242 0.003192 -0.049575 0.341733 -0.031230 -0.013057 25 H -0.009392 -0.041594 0.326158 -0.032791 0.003683 0.000194 26 H -0.004135 -0.037171 0.349646 -0.032214 -0.003876 0.001835 27 H 0.359710 -0.037040 0.005034 -0.000238 0.000002 0.000000 28 H 0.350958 -0.030910 -0.011494 0.000141 0.000002 -0.000001 7 8 9 10 11 12 1 C 0.000001 0.000032 0.000269 0.004946 -0.045248 0.355198 2 O 0.000032 -0.000019 -0.000352 -0.000976 0.002594 -0.050498 3 C 0.000269 -0.000352 0.000488 0.000046 -0.002313 -0.001375 4 C 0.004946 -0.000976 0.000046 0.000061 -0.000168 -0.000133 5 O -0.045248 0.002594 -0.002313 -0.000168 -0.000002 0.000047 6 C 0.355198 -0.050498 -0.001375 -0.000133 0.000047 0.000005 7 C 4.878822 0.244320 -0.028751 0.005231 -0.000254 -0.000006 8 O 0.244320 8.225616 0.232183 -0.042728 0.001064 -0.000049 9 C -0.028751 0.232183 4.951044 0.355488 -0.046405 -0.005131 10 C 0.005231 -0.042728 0.355488 4.870610 0.245681 -0.027872 11 O -0.000254 0.001064 -0.046405 0.245681 8.209831 0.236832 12 C -0.000006 -0.000049 -0.005131 -0.027872 0.236832 4.929101 13 H 0.000022 -0.000013 0.004150 -0.007126 -0.037487 0.345812 14 H 0.000000 -0.000005 -0.000530 -0.003896 -0.040427 0.334885 15 H -0.000242 0.003192 -0.049575 0.341733 -0.031230 -0.013057 16 H 0.000068 0.002170 -0.046668 0.373077 -0.037078 0.005104 17 H -0.004135 -0.037171 0.349646 -0.032214 -0.003876 0.001835 18 H -0.009392 -0.041594 0.326158 -0.032791 0.003683 0.000194 19 H 0.350958 -0.030910 -0.011494 0.000141 0.000002 -0.000001 20 H 0.359710 -0.037040 0.005034 -0.000238 0.000002 0.000000 21 H -0.041763 0.004001 -0.000054 0.000000 0.000000 0.000000 22 H -0.031399 -0.001013 -0.000824 0.000071 -0.000032 -0.000004 23 H -0.000299 0.000000 0.000012 0.000001 -0.000005 0.000023 24 H -0.000092 0.000021 -0.000022 -0.000001 -0.000002 0.000004 25 H -0.000013 0.000013 0.000005 -0.000030 0.000244 -0.000533 26 H -0.001210 0.004039 -0.000643 -0.000374 0.010906 0.001322 27 H 0.000000 0.000000 -0.000002 -0.000280 0.003295 -0.046690 28 H 0.000000 0.000001 -0.000012 -0.000064 -0.001251 -0.043821 13 14 15 16 17 18 1 C -0.031399 -0.041763 -0.000092 -0.000299 -0.001210 -0.000013 2 O -0.001013 0.004001 0.000021 0.000000 0.004039 0.000013 3 C -0.000824 -0.000054 -0.000022 0.000012 -0.000643 0.000005 4 C 0.000071 0.000000 -0.000001 0.000001 -0.000374 -0.000030 5 O -0.000032 0.000000 -0.000002 -0.000005 0.010906 0.000244 6 C -0.000004 0.000000 0.000004 0.000023 0.001322 -0.000533 7 C 0.000022 0.000000 -0.000242 0.000068 -0.004135 -0.009392 8 O -0.000013 -0.000005 0.003192 0.002170 -0.037171 -0.041594 9 C 0.004150 -0.000530 -0.049575 -0.046668 0.349646 0.326158 10 C -0.007126 -0.003896 0.341733 0.373077 -0.032214 -0.032791 11 O -0.037487 -0.040427 -0.031230 -0.037078 -0.003876 0.003683 12 C 0.345812 0.334885 -0.013057 0.005104 0.001835 0.000194 13 H 0.633178 -0.049781 0.003116 -0.000186 0.003465 -0.000811 14 H -0.049781 0.668478 0.005148 0.000218 0.000171 0.000038 15 H 0.003116 0.005148 0.647768 -0.033314 -0.000025 0.004297 16 H -0.000186 0.000218 -0.033314 0.574464 0.005485 -0.000675 17 H 0.003465 0.000171 -0.000025 0.005485 0.585404 -0.048460 18 H -0.000811 0.000038 0.004297 -0.000675 -0.048460 0.679555 19 H -0.000004 0.000000 0.000027 0.000038 0.001836 0.007541 20 H 0.000000 0.000000 0.000005 -0.000053 -0.000341 0.000849 21 H 0.000000 0.000000 0.000000 -0.000001 -0.000098 0.000057 22 H -0.000001 0.000000 0.000001 0.000004 0.000332 0.000011 23 H 0.000004 -0.000001 0.000000 0.000000 -0.000032 0.000000 24 H 0.000001 0.000000 0.000000 0.000000 0.000100 0.000001 25 H 0.000011 0.000057 0.000001 0.000000 0.000068 0.000000 26 H 0.000332 -0.000098 0.000100 -0.000032 -0.000772 0.000068 27 H -0.002779 0.006493 0.000037 0.000005 0.000054 0.000000 28 H 0.006820 -0.001396 0.000008 -0.000009 0.000060 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000022 0.000068 -0.000242 2 O 0.000001 0.000000 -0.000005 -0.000013 0.002170 0.003192 3 C -0.000012 -0.000002 -0.000530 0.004150 -0.046668 -0.049575 4 C -0.000064 -0.000280 -0.003896 -0.007126 0.373077 0.341733 5 O -0.001251 0.003295 -0.040427 -0.037487 -0.037078 -0.031230 6 C -0.043821 -0.046690 0.334885 0.345812 0.005104 -0.013057 7 C 0.350958 0.359710 -0.041763 -0.031399 -0.000299 -0.000092 8 O -0.030910 -0.037040 0.004001 -0.001013 0.000000 0.000021 9 C -0.011494 0.005034 -0.000054 -0.000824 0.000012 -0.000022 10 C 0.000141 -0.000238 0.000000 0.000071 0.000001 -0.000001 11 O 0.000002 0.000002 0.000000 -0.000032 -0.000005 -0.000002 12 C -0.000001 0.000000 0.000000 -0.000004 0.000023 0.000004 13 H -0.000004 0.000000 0.000000 -0.000001 0.000004 0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 15 H 0.000027 0.000005 0.000000 0.000001 0.000000 0.000000 16 H 0.000038 -0.000053 -0.000001 0.000004 0.000000 0.000000 17 H 0.001836 -0.000341 -0.000098 0.000332 -0.000032 0.000100 18 H 0.007541 0.000849 0.000057 0.000011 0.000000 0.000001 19 H 0.621683 -0.036568 -0.001396 0.006820 -0.000009 0.000008 20 H -0.036568 0.612011 0.006493 -0.002779 0.000005 0.000037 21 H -0.001396 0.006493 0.668478 -0.049781 0.000218 0.005148 22 H 0.006820 -0.002779 -0.049781 0.633178 -0.000186 0.003116 23 H -0.000009 0.000005 0.000218 -0.000186 0.574464 -0.033314 24 H 0.000008 0.000037 0.005148 0.003116 -0.033314 0.647768 25 H 0.000000 0.000000 0.000038 -0.000811 -0.000675 0.004297 26 H 0.000060 0.000054 0.000171 0.003465 0.005485 -0.000025 27 H 0.000000 0.000000 0.000000 0.000000 -0.000053 0.000005 28 H 0.000000 0.000000 0.000000 -0.000004 0.000038 0.000027 25 26 27 28 1 C -0.009392 -0.004135 0.359710 0.350958 2 O -0.041594 -0.037171 -0.037040 -0.030910 3 C 0.326158 0.349646 0.005034 -0.011494 4 C -0.032791 -0.032214 -0.000238 0.000141 5 O 0.003683 -0.003876 0.000002 0.000002 6 C 0.000194 0.001835 0.000000 -0.000001 7 C -0.000013 -0.001210 0.000000 0.000000 8 O 0.000013 0.004039 0.000000 0.000001 9 C 0.000005 -0.000643 -0.000002 -0.000012 10 C -0.000030 -0.000374 -0.000280 -0.000064 11 O 0.000244 0.010906 0.003295 -0.001251 12 C -0.000533 0.001322 -0.046690 -0.043821 13 H 0.000011 0.000332 -0.002779 0.006820 14 H 0.000057 -0.000098 0.006493 -0.001396 15 H 0.000001 0.000100 0.000037 0.000008 16 H 0.000000 -0.000032 0.000005 -0.000009 17 H 0.000068 -0.000772 0.000054 0.000060 18 H 0.000000 0.000068 0.000000 0.000000 19 H 0.000000 0.000060 0.000000 0.000000 20 H 0.000000 0.000054 0.000000 0.000000 21 H 0.000038 0.000171 0.000000 0.000000 22 H -0.000811 0.003465 0.000000 -0.000004 23 H -0.000675 0.005485 -0.000053 0.000038 24 H 0.004297 -0.000025 0.000005 0.000027 25 H 0.679555 -0.048460 0.000849 0.007541 26 H -0.048460 0.585404 -0.000341 0.001836 27 H 0.000849 -0.000341 0.612011 -0.036568 28 H 0.007541 0.001836 -0.036568 0.621683 Mulliken charges: 1 1 C -0.036773 2 O -0.476878 3 C -0.030372 4 C -0.048196 5 O -0.468403 6 C -0.021192 7 C -0.036773 8 O -0.476878 9 C -0.030372 10 C -0.048196 11 O -0.468403 12 C -0.021192 13 H 0.134477 14 H 0.118461 15 H 0.122102 16 H 0.157651 17 H 0.164628 18 H 0.111586 19 H 0.136415 20 H 0.136494 21 H 0.118461 22 H 0.134477 23 H 0.157651 24 H 0.122102 25 H 0.111586 26 H 0.164628 27 H 0.136494 28 H 0.136415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236137 2 O -0.476878 3 C 0.245841 4 C 0.231557 5 O -0.468403 6 C 0.231746 7 C 0.236137 8 O -0.476878 9 C 0.245841 10 C 0.231557 11 O -0.468403 12 C 0.231746 Electronic spatial extent (au): = 2240.9299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3363 YY= -68.5491 ZZ= -69.1771 XY= 3.4846 XZ= 7.0294 YZ= -1.4295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3155 YY= 1.4717 ZZ= 0.8438 XY= 3.4846 XZ= 7.0294 YZ= -1.4295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.8870 YYYY= -1205.0495 ZZZZ= -1326.6817 XXXY= 87.7473 XXXZ= -190.4401 YYYX= 102.6924 YYYZ= 37.6475 ZZZX= -167.4956 ZZZY= 25.8479 XXYY= -262.2223 XXZZ= -267.8542 YYZZ= -384.6556 XXYZ= 6.8381 YYXZ= -58.0929 ZZXY= 16.1306 N-N= 8.145322007634D+02 E-N=-3.066713163010D+03 KE= 6.098401602114D+02 Symmetry AG KE= 3.048973763849D+02 Symmetry AU KE= 3.049427838265D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000248737 -0.000140044 -0.000097734 2 8 0.000049825 0.000108660 0.000045273 3 6 -0.000014816 0.000012317 -0.000015780 4 6 0.000201150 0.000075790 -0.000017813 5 8 -0.000061610 -0.000033199 -0.000005015 6 6 -0.000132445 -0.000123371 0.000014442 7 6 0.000248737 0.000140044 0.000097734 8 8 -0.000049825 -0.000108660 -0.000045273 9 6 0.000014816 -0.000012317 0.000015780 10 6 -0.000201150 -0.000075790 0.000017813 11 8 0.000061610 0.000033199 0.000005015 12 6 0.000132445 0.000123371 -0.000014442 13 1 -0.000046349 -0.000038311 0.000011306 14 1 -0.000013458 -0.000000768 0.000039926 15 1 0.000056699 0.000038278 0.000050121 16 1 0.000049156 -0.000038676 -0.000025439 17 1 -0.000015215 0.000002621 -0.000036880 18 1 0.000003957 0.000024739 -0.000006359 19 1 -0.000108883 -0.000046224 0.000029986 20 1 -0.000049742 0.000008214 -0.000003794 21 1 0.000013458 0.000000768 -0.000039926 22 1 0.000046349 0.000038311 -0.000011306 23 1 -0.000049156 0.000038676 0.000025439 24 1 -0.000056699 -0.000038278 -0.000050121 25 1 -0.000003957 -0.000024739 0.000006359 26 1 0.000015215 -0.000002621 0.000036880 27 1 0.000049742 -0.000008214 0.000003794 28 1 0.000108883 0.000046224 -0.000029986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248737 RMS 0.000073904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111963 RMS 0.000034361 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00531 0.00616 0.00699 0.00741 0.01415 Eigenvalues --- 0.01434 0.02779 0.03095 0.03224 0.03231 Eigenvalues --- 0.04262 0.04847 0.05061 0.05104 0.05567 Eigenvalues --- 0.05703 0.05890 0.05908 0.05968 0.05972 Eigenvalues --- 0.06028 0.06038 0.07310 0.07620 0.08056 Eigenvalues --- 0.08741 0.09547 0.11078 0.11159 0.11161 Eigenvalues --- 0.11313 0.11324 0.11570 0.11582 0.11686 Eigenvalues --- 0.11688 0.13773 0.13882 0.14026 0.14405 Eigenvalues --- 0.14432 0.14812 0.15567 0.21641 0.22001 Eigenvalues --- 0.22059 0.22991 0.23514 0.24454 0.24952 Eigenvalues --- 0.29656 0.29984 0.30030 0.30285 0.33197 Eigenvalues --- 0.33197 0.33247 0.33247 0.33609 0.33609 Eigenvalues --- 0.33765 0.33765 0.33806 0.33806 0.33866 Eigenvalues --- 0.33866 0.33981 0.33981 0.34229 0.34229 Eigenvalues --- 0.39082 0.41489 0.41969 0.42216 0.42222 Eigenvalues --- 0.42343 0.42412 0.42703 RFO step: Lambda=-1.39696979D-06 EMin= 5.30803113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094780 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.92D-11 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68037 0.00006 0.00000 0.00015 0.00015 2.68052 R2 2.87399 -0.00005 0.00000 -0.00018 -0.00018 2.87380 R3 2.07557 -0.00004 0.00000 -0.00011 -0.00011 2.07546 R4 2.07729 0.00011 0.00000 0.00033 0.00033 2.07762 R5 2.68649 0.00000 0.00000 0.00001 0.00001 2.68649 R6 2.87904 -0.00003 0.00000 -0.00009 -0.00009 2.87895 R7 2.08706 -0.00003 0.00000 -0.00008 -0.00008 2.08698 R8 2.07362 -0.00001 0.00000 -0.00003 -0.00003 2.07359 R9 2.68642 0.00010 0.00000 0.00023 0.00023 2.68665 R10 2.06946 0.00007 0.00000 0.00021 0.00021 2.06967 R11 2.07995 -0.00009 0.00000 -0.00026 -0.00026 2.07969 R12 2.68402 0.00004 0.00000 0.00011 0.00011 2.68413 R13 2.87399 -0.00005 0.00000 -0.00018 -0.00018 2.87380 R14 2.08620 -0.00004 0.00000 -0.00011 -0.00011 2.08609 R15 2.07659 0.00006 0.00000 0.00018 0.00018 2.07676 R16 2.68037 0.00006 0.00000 0.00015 0.00015 2.68052 R17 2.07729 0.00011 0.00000 0.00033 0.00033 2.07762 R18 2.07557 -0.00004 0.00000 -0.00011 -0.00011 2.07546 R19 2.68649 0.00000 0.00000 0.00001 0.00001 2.68649 R20 2.87904 -0.00003 0.00000 -0.00009 -0.00009 2.87895 R21 2.07362 -0.00001 0.00000 -0.00003 -0.00003 2.07359 R22 2.08706 -0.00003 0.00000 -0.00008 -0.00008 2.08698 R23 2.68642 0.00010 0.00000 0.00023 0.00023 2.68665 R24 2.07995 -0.00009 0.00000 -0.00026 -0.00026 2.07969 R25 2.06946 0.00007 0.00000 0.00021 0.00021 2.06967 R26 2.68402 0.00004 0.00000 0.00011 0.00011 2.68413 R27 2.07659 0.00006 0.00000 0.00018 0.00018 2.07676 R28 2.08620 -0.00004 0.00000 -0.00011 -0.00011 2.08609 A1 1.94855 0.00002 0.00000 0.00026 0.00026 1.94880 A2 1.87072 -0.00001 0.00000 0.00006 0.00006 1.87078 A3 1.94399 -0.00002 0.00000 -0.00033 -0.00033 1.94366 A4 1.89472 0.00003 0.00000 0.00023 0.00023 1.89495 A5 1.92113 -0.00002 0.00000 -0.00012 -0.00012 1.92101 A6 1.88219 -0.00001 0.00000 -0.00009 -0.00009 1.88210 A7 2.01253 0.00003 0.00000 0.00015 0.00015 2.01268 A8 1.88194 0.00001 0.00000 0.00006 0.00006 1.88200 A9 1.92026 0.00001 0.00000 0.00008 0.00008 1.92034 A10 1.93476 0.00001 0.00000 0.00019 0.00019 1.93495 A11 1.90954 0.00001 0.00000 0.00007 0.00007 1.90961 A12 1.92457 -0.00006 0.00000 -0.00046 -0.00046 1.92411 A13 1.89281 0.00001 0.00000 0.00005 0.00005 1.89286 A14 1.96682 -0.00001 0.00000 0.00004 0.00004 1.96686 A15 1.89815 0.00001 0.00000 0.00004 0.00004 1.89818 A16 1.91575 0.00000 0.00000 0.00004 0.00004 1.91579 A17 1.86370 -0.00001 0.00000 -0.00008 -0.00008 1.86362 A18 1.93253 0.00001 0.00000 -0.00008 -0.00008 1.93244 A19 1.88414 0.00000 0.00000 0.00005 0.00005 1.88419 A20 1.99898 0.00000 0.00000 -0.00028 -0.00028 1.99871 A21 1.92140 0.00007 0.00000 0.00066 0.00066 1.92206 A22 1.91954 -0.00001 0.00000 -0.00002 -0.00002 1.91952 A23 1.94023 -0.00004 0.00000 -0.00021 -0.00021 1.94002 A24 1.91635 -0.00003 0.00000 -0.00029 -0.00029 1.91606 A25 1.88306 0.00001 0.00000 0.00014 0.00014 1.88320 A26 1.88251 -0.00001 0.00000 -0.00029 -0.00029 1.88222 A27 1.94855 0.00002 0.00000 0.00026 0.00026 1.94880 A28 1.92113 -0.00002 0.00000 -0.00012 -0.00012 1.92101 A29 1.89472 0.00003 0.00000 0.00023 0.00023 1.89495 A30 1.94399 -0.00002 0.00000 -0.00033 -0.00033 1.94366 A31 1.87072 -0.00001 0.00000 0.00006 0.00006 1.87078 A32 1.88219 -0.00001 0.00000 -0.00009 -0.00009 1.88210 A33 2.01253 0.00003 0.00000 0.00015 0.00015 2.01268 A34 1.88194 0.00001 0.00000 0.00006 0.00006 1.88200 A35 1.93476 0.00001 0.00000 0.00019 0.00019 1.93495 A36 1.92026 0.00001 0.00000 0.00008 0.00008 1.92034 A37 1.92457 -0.00006 0.00000 -0.00046 -0.00046 1.92411 A38 1.90954 0.00001 0.00000 0.00007 0.00007 1.90961 A39 1.89281 0.00001 0.00000 0.00005 0.00005 1.89286 A40 1.96682 -0.00001 0.00000 0.00004 0.00004 1.96686 A41 1.91575 0.00000 0.00000 0.00004 0.00004 1.91579 A42 1.89815 0.00001 0.00000 0.00004 0.00004 1.89818 A43 1.93253 0.00001 0.00000 -0.00008 -0.00008 1.93244 A44 1.86370 -0.00001 0.00000 -0.00008 -0.00008 1.86362 A45 1.88414 0.00000 0.00000 0.00005 0.00005 1.88419 A46 1.99898 0.00000 0.00000 -0.00028 -0.00028 1.99871 A47 1.92140 0.00007 0.00000 0.00066 0.00066 1.92206 A48 1.88306 0.00001 0.00000 0.00014 0.00014 1.88320 A49 1.91635 -0.00003 0.00000 -0.00029 -0.00029 1.91606 A50 1.94023 -0.00004 0.00000 -0.00021 -0.00021 1.94002 A51 1.91954 -0.00001 0.00000 -0.00002 -0.00002 1.91952 A52 1.88251 -0.00001 0.00000 -0.00029 -0.00029 1.88222 D1 1.73245 -0.00006 0.00000 -0.00137 -0.00137 1.73109 D2 -2.47797 -0.00002 0.00000 -0.00091 -0.00091 -2.47888 D3 -0.42299 -0.00004 0.00000 -0.00116 -0.00116 -0.42415 D4 -1.26052 0.00002 0.00000 0.00014 0.00014 -1.26038 D5 0.85956 0.00002 0.00000 0.00037 0.00037 0.85993 D6 2.90693 0.00000 0.00000 -0.00006 -0.00006 2.90687 D7 2.96425 -0.00001 0.00000 -0.00023 -0.00023 2.96403 D8 -1.19886 0.00000 0.00000 0.00000 0.00000 -1.19885 D9 0.84851 -0.00002 0.00000 -0.00043 -0.00043 0.84809 D10 0.90781 -0.00001 0.00000 -0.00018 -0.00018 0.90763 D11 3.02789 0.00000 0.00000 0.00004 0.00004 3.02794 D12 -1.20792 -0.00002 0.00000 -0.00039 -0.00039 -1.20831 D13 -2.94514 0.00006 0.00000 0.00194 0.00194 -2.94320 D14 1.25664 0.00003 0.00000 0.00177 0.00177 1.25841 D15 -0.83691 0.00000 0.00000 0.00153 0.00153 -0.83538 D16 1.33090 -0.00003 0.00000 -0.00035 -0.00035 1.33055 D17 -0.73201 -0.00001 0.00000 -0.00029 -0.00029 -0.73230 D18 -2.78973 -0.00002 0.00000 -0.00039 -0.00039 -2.79012 D19 -2.86408 0.00000 0.00000 -0.00017 -0.00017 -2.86425 D20 1.35620 0.00001 0.00000 -0.00011 -0.00011 1.35609 D21 -0.70152 0.00000 0.00000 -0.00022 -0.00022 -0.70173 D22 -0.78370 -0.00002 0.00000 -0.00035 -0.00035 -0.78404 D23 -2.84660 0.00000 0.00000 -0.00029 -0.00029 -2.84689 D24 1.37886 -0.00001 0.00000 -0.00039 -0.00039 1.37847 D25 1.54841 0.00000 0.00000 0.00082 0.00082 1.54922 D26 -2.65177 0.00000 0.00000 0.00083 0.00083 -2.65094 D27 -0.60485 0.00000 0.00000 0.00080 0.00080 -0.60405 D28 -2.53175 -0.00003 0.00000 -0.00138 -0.00138 -2.53313 D29 1.63761 -0.00002 0.00000 -0.00142 -0.00143 1.63618 D30 -0.44612 0.00001 0.00000 -0.00091 -0.00091 -0.44703 D31 1.26052 -0.00002 0.00000 -0.00014 -0.00014 1.26038 D32 -0.90781 0.00001 0.00000 0.00018 0.00018 -0.90763 D33 -2.96425 0.00001 0.00000 0.00023 0.00023 -2.96403 D34 -2.90693 0.00000 0.00000 0.00006 0.00006 -2.90687 D35 1.20792 0.00002 0.00000 0.00039 0.00039 1.20831 D36 -0.84851 0.00002 0.00000 0.00043 0.00043 -0.84809 D37 -0.85956 -0.00002 0.00000 -0.00037 -0.00037 -0.85993 D38 -3.02789 0.00000 0.00000 -0.00004 -0.00004 -3.02794 D39 1.19886 0.00000 0.00000 0.00000 0.00000 1.19885 D40 -1.73245 0.00006 0.00000 0.00137 0.00137 -1.73109 D41 0.42299 0.00004 0.00000 0.00116 0.00116 0.42415 D42 2.47797 0.00002 0.00000 0.00091 0.00091 2.47888 D43 2.94514 -0.00006 0.00000 -0.00194 -0.00194 2.94320 D44 0.83691 0.00000 0.00000 -0.00153 -0.00153 0.83538 D45 -1.25664 -0.00003 0.00000 -0.00177 -0.00177 -1.25841 D46 -1.33090 0.00003 0.00000 0.00035 0.00035 -1.33055 D47 2.78973 0.00002 0.00000 0.00039 0.00039 2.79012 D48 0.73201 0.00001 0.00000 0.00029 0.00029 0.73230 D49 0.78370 0.00002 0.00000 0.00035 0.00035 0.78404 D50 -1.37886 0.00001 0.00000 0.00039 0.00039 -1.37847 D51 2.84660 0.00000 0.00000 0.00029 0.00029 2.84689 D52 2.86408 0.00000 0.00000 0.00017 0.00017 2.86425 D53 0.70152 0.00000 0.00000 0.00022 0.00022 0.70173 D54 -1.35620 -0.00001 0.00000 0.00011 0.00011 -1.35609 D55 -1.54841 0.00000 0.00000 -0.00082 -0.00082 -1.54922 D56 0.60485 0.00000 0.00000 -0.00080 -0.00080 0.60405 D57 2.65177 0.00000 0.00000 -0.00083 -0.00083 2.65094 D58 2.53175 0.00003 0.00000 0.00138 0.00138 2.53313 D59 0.44612 -0.00001 0.00000 0.00091 0.00091 0.44703 D60 -1.63761 0.00002 0.00000 0.00142 0.00143 -1.63618 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003582 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-6.985080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000133 0.000478 -0.000127 2 8 0 0.000028 0.001895 1.418342 3 6 0 1.285179 0.001373 2.026145 4 6 0 1.098745 -0.282829 3.511219 5 8 0 0.829225 -1.653068 3.777825 6 6 0 1.985682 -2.453394 3.976731 7 6 0 1.758804 -3.849026 3.416888 8 8 0 1.758642 -3.850443 1.998418 9 6 0 0.473492 -3.849920 1.390615 10 6 0 0.659926 -3.565719 -0.094459 11 8 0 0.929446 -2.195480 -0.361064 12 6 0 -0.227011 -1.395154 -0.559971 13 1 0 -1.099962 -1.825900 -0.049908 14 1 0 -0.461483 -1.332161 -1.636852 15 1 0 -0.226437 -3.903917 -0.652260 16 1 0 1.523541 -4.133963 -0.456084 17 1 0 -0.173238 -3.088556 1.844625 18 1 0 -0.005620 -4.836754 1.518168 19 1 0 0.825322 -4.269179 3.817922 20 1 0 2.585412 -4.494981 3.741985 21 1 0 2.220153 -2.516386 5.053613 22 1 0 2.858633 -2.022648 3.466668 23 1 0 0.235130 0.285416 3.872845 24 1 0 1.985108 0.055370 4.069020 25 1 0 1.764290 0.988206 1.898592 26 1 0 1.931909 -0.759992 1.572136 27 1 0 -0.826741 0.646434 -0.325224 28 1 0 0.933349 0.420631 -0.401162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418470 0.000000 3 C 2.399543 1.421631 0.000000 4 C 3.690169 2.380836 1.523474 0.000000 5 O 4.206539 2.998938 2.452233 1.421715 0.000000 6 C 5.077436 4.064065 3.212689 2.390546 1.420380 7 C 5.439534 4.681567 4.121171 3.627993 2.411768 8 O 4.681567 4.274310 3.880905 3.930890 2.976334 9 C 4.121171 3.880905 3.986878 4.196670 3.263660 10 C 3.627993 3.930890 4.196670 4.896002 4.322207 11 O 2.411768 2.976334 3.263660 4.322207 4.175483 12 C 1.520752 2.432491 3.305299 4.423741 4.471982 13 H 2.132547 2.589705 3.652097 4.460606 4.289891 14 H 2.160472 3.365548 4.271614 5.480698 5.575628 15 H 3.964945 4.426517 4.970928 5.674764 5.079999 16 H 4.429795 4.789561 4.829005 5.545375 4.956098 17 H 3.602111 3.124520 3.421635 3.502511 2.608222 18 H 5.069918 4.839682 5.033058 5.092161 3.992352 19 H 5.786955 4.968015 4.653981 4.007469 2.616421 20 H 6.395123 5.683786 4.985169 4.472768 3.340950 21 H 6.066677 4.948322 4.047079 2.936888 2.075485 22 H 4.927906 4.057836 2.940667 2.475108 2.086122 23 H 3.890559 2.481983 2.143264 1.095220 2.029703 24 H 4.527931 3.312023 2.160128 1.100527 2.083175 25 H 2.773794 2.077515 1.104382 2.158482 3.373750 26 H 2.604441 2.082375 1.097297 2.163767 2.622701 27 H 1.098284 2.034453 3.225716 4.391961 4.986476 28 H 1.099430 2.087348 2.488249 3.978559 4.666368 6 7 8 9 10 6 C 0.000000 7 C 1.520752 0.000000 8 O 2.432491 1.418470 0.000000 9 C 3.305299 2.399543 1.421631 0.000000 10 C 4.423741 3.690169 2.380836 1.523474 0.000000 11 O 4.471982 4.206539 2.998938 2.452233 1.421715 12 C 5.157281 5.077436 4.064065 3.212689 2.390546 13 H 5.111631 4.927906 4.057836 2.940667 2.475108 14 H 6.225600 6.066677 4.948322 4.047079 2.936888 15 H 5.331514 4.527931 3.312023 2.160128 1.100527 16 H 4.763165 3.890559 2.481983 2.143264 1.095220 17 H 3.100039 2.604441 2.082375 1.097297 2.163767 18 H 3.961088 2.773794 2.077515 1.104382 2.158482 19 H 2.160724 1.099430 2.087348 2.488249 3.978559 20 H 2.140762 1.098284 2.034453 3.225716 4.391961 21 H 1.103910 2.160472 3.365548 4.271614 5.480698 22 H 1.098977 2.132547 2.589705 3.652097 4.460606 23 H 3.252123 4.429795 4.789561 4.829005 5.545375 24 H 2.510461 3.964945 4.426517 4.970928 5.674764 25 H 4.026449 5.069918 4.839682 5.033058 5.092161 26 H 2.941527 3.602111 3.124520 3.421635 3.502511 27 H 6.002123 6.395123 5.683786 4.985169 4.472768 28 H 5.341664 5.786955 4.968015 4.653981 4.007469 11 12 13 14 15 11 O 0.000000 12 C 1.420380 0.000000 13 H 2.086122 1.098977 0.000000 14 H 2.075485 1.103910 1.780400 0.000000 15 H 2.083175 2.510461 2.333245 2.763801 0.000000 16 H 2.029703 3.252123 3.517799 3.631064 1.775903 17 H 2.622701 2.941527 2.458124 3.910075 2.627180 18 H 3.373750 4.026449 3.566748 4.737524 2.372699 19 H 4.666368 5.341664 4.963511 6.327440 4.606749 20 H 4.986476 6.002123 5.923211 6.943982 5.250260 21 H 5.575628 6.225600 6.127467 7.304511 6.361448 22 H 4.289891 5.111631 5.298631 6.127467 5.479270 23 H 4.956098 4.763165 4.650603 5.784339 6.183860 24 H 5.079999 5.331514 5.479270 6.361448 6.546554 25 H 3.992352 3.961088 4.463159 4.778864 5.865383 26 H 2.608222 3.100039 3.599920 4.043922 4.414823 27 H 3.340950 2.140762 2.502575 2.401795 4.601414 28 H 2.616421 2.160724 3.050349 2.558274 4.484403 16 17 18 19 20 16 H 0.000000 17 H 3.043879 0.000000 18 H 2.594209 1.786300 0.000000 19 H 4.332773 2.506969 2.510274 0.000000 20 H 4.345306 3.631550 3.431561 1.776139 0.000000 21 H 5.784339 4.043922 4.778864 2.558274 2.401795 22 H 4.650603 3.599920 4.463159 3.050349 2.502575 23 H 6.319062 3.957793 5.642613 4.593003 5.328522 24 H 6.183860 4.414823 5.865383 4.484403 4.601414 25 H 5.642613 4.514080 6.099793 5.674997 5.842746 26 H 3.957793 3.150889 4.514080 4.310740 4.368691 27 H 5.328522 4.368691 5.842746 6.637636 7.390475 28 H 4.593003 4.310740 5.674997 6.309251 6.637636 21 22 23 24 25 21 H 0.000000 22 H 1.780400 0.000000 23 H 3.631064 3.517799 0.000000 24 H 2.763801 2.333245 1.775903 0.000000 25 H 4.737524 3.566748 2.594209 2.372699 0.000000 26 H 3.910075 2.458124 3.043879 2.627180 1.786300 27 H 6.943982 5.923211 4.345306 5.250260 3.431561 28 H 6.327440 4.963511 4.332773 4.606749 2.510274 26 27 28 26 H 0.000000 27 H 3.631550 0.000000 28 H 2.506969 1.776139 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879469 1.924752 -1.708507 2 8 0 -0.879307 1.926169 -0.290038 3 6 0 0.405843 1.925647 0.317765 4 6 0 0.219410 1.641445 1.802839 5 8 0 -0.050111 0.271206 2.069444 6 6 0 1.106346 -0.529120 2.268351 7 6 0 0.879469 -1.924752 1.708507 8 8 0 0.879307 -1.926169 0.290038 9 6 0 -0.405843 -1.925647 -0.317765 10 6 0 -0.219410 -1.641445 -1.802839 11 8 0 0.050111 -0.271206 -2.069444 12 6 0 -1.106346 0.529120 -2.268351 13 1 0 -1.979297 0.098374 -1.758288 14 1 0 -1.340818 0.592113 -3.345232 15 1 0 -1.105772 -1.979643 -2.360640 16 1 0 0.644206 -2.209690 -2.164464 17 1 0 -1.052573 -1.164282 0.136244 18 1 0 -0.884955 -2.912480 -0.190212 19 1 0 -0.054013 -2.344905 2.109542 20 1 0 1.706076 -2.570707 2.033604 21 1 0 1.340818 -0.592113 3.345232 22 1 0 1.979297 -0.098374 1.758288 23 1 0 -0.644206 2.209690 2.164464 24 1 0 1.105772 1.979643 2.360640 25 1 0 0.884955 2.912480 0.190212 26 1 0 1.052573 1.164282 -0.136244 27 1 0 -1.706076 2.570707 -2.033604 28 1 0 0.054013 2.344905 -2.109542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0865832 0.8500118 0.5198177 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.4843623224 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.08D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000018 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -615.313596561 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017570 -0.000095070 -0.000025829 2 8 0.000019510 0.000096254 0.000014661 3 6 -0.000019810 -0.000051545 -0.000014830 4 6 0.000032624 0.000060906 0.000014313 5 8 -0.000018767 -0.000057455 -0.000044045 6 6 -0.000017120 -0.000011813 0.000009596 7 6 -0.000017570 0.000095070 0.000025829 8 8 -0.000019510 -0.000096254 -0.000014661 9 6 0.000019810 0.000051545 0.000014830 10 6 -0.000032624 -0.000060906 -0.000014313 11 8 0.000018767 0.000057455 0.000044045 12 6 0.000017120 0.000011813 -0.000009596 13 1 -0.000006174 0.000003606 0.000007477 14 1 -0.000010372 -0.000002376 -0.000009296 15 1 -0.000002116 0.000008259 0.000011649 16 1 -0.000007747 -0.000005482 -0.000006622 17 1 -0.000009883 0.000002035 0.000006398 18 1 -0.000002762 0.000003122 -0.000001960 19 1 -0.000017815 -0.000015743 0.000014224 20 1 -0.000015315 0.000018665 -0.000004391 21 1 0.000010372 0.000002376 0.000009296 22 1 0.000006174 -0.000003606 -0.000007477 23 1 0.000007747 0.000005482 0.000006622 24 1 0.000002116 -0.000008259 -0.000011649 25 1 0.000002762 -0.000003122 0.000001960 26 1 0.000009883 -0.000002035 -0.000006398 27 1 0.000015315 -0.000018665 0.000004391 28 1 0.000017815 0.000015743 -0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096254 RMS 0.000029449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038623 RMS 0.000013348 Search for a local minimum. Step number 2 out of a maximum of 150 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 DE= -9.76D-07 DEPred=-6.99D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00531 0.00596 0.00700 0.00708 0.00741 Eigenvalues --- 0.01434 0.02779 0.02974 0.03209 0.03231 Eigenvalues --- 0.04350 0.04847 0.05059 0.05123 0.05566 Eigenvalues --- 0.05701 0.05889 0.05904 0.05967 0.05970 Eigenvalues --- 0.06038 0.06196 0.07309 0.07544 0.08056 Eigenvalues --- 0.09115 0.09988 0.11078 0.11161 0.11162 Eigenvalues --- 0.11327 0.11395 0.11584 0.11607 0.11677 Eigenvalues --- 0.11689 0.13884 0.13963 0.14027 0.14406 Eigenvalues --- 0.14472 0.14988 0.15564 0.21643 0.21885 Eigenvalues --- 0.22001 0.23293 0.24243 0.24455 0.24953 Eigenvalues --- 0.29656 0.29769 0.29984 0.30076 0.33168 Eigenvalues --- 0.33197 0.33247 0.33251 0.33609 0.33660 Eigenvalues --- 0.33765 0.33768 0.33798 0.33806 0.33866 Eigenvalues --- 0.33962 0.33981 0.34080 0.34229 0.35780 Eigenvalues --- 0.39081 0.41489 0.41684 0.41969 0.42312 Eigenvalues --- 0.42343 0.42608 0.44087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.29837608D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65863 -0.65863 Iteration 1 RMS(Cart)= 0.00157860 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 9.95D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68052 0.00001 0.00010 0.00003 0.00012 2.68064 R2 2.87380 -0.00004 -0.00012 -0.00020 -0.00032 2.87348 R3 2.07546 -0.00002 -0.00007 -0.00008 -0.00016 2.07530 R4 2.07762 0.00002 0.00022 0.00007 0.00029 2.07791 R5 2.68649 -0.00003 0.00001 -0.00011 -0.00011 2.68639 R6 2.87895 -0.00001 -0.00006 -0.00004 -0.00010 2.87885 R7 2.08698 0.00000 -0.00006 -0.00002 -0.00008 2.08690 R8 2.07359 0.00000 -0.00002 0.00001 -0.00001 2.07358 R9 2.68665 0.00003 0.00015 0.00011 0.00027 2.68692 R10 2.06967 0.00000 0.00014 0.00000 0.00014 2.06981 R11 2.07969 -0.00001 -0.00017 -0.00004 -0.00021 2.07948 R12 2.68413 -0.00001 0.00007 -0.00004 0.00003 2.68415 R13 2.87380 -0.00004 -0.00012 -0.00020 -0.00032 2.87348 R14 2.08609 0.00001 -0.00007 0.00006 -0.00002 2.08607 R15 2.07676 0.00001 0.00012 0.00004 0.00016 2.07692 R16 2.68052 0.00001 0.00010 0.00003 0.00012 2.68064 R17 2.07762 0.00002 0.00022 0.00007 0.00029 2.07791 R18 2.07546 -0.00002 -0.00007 -0.00008 -0.00016 2.07530 R19 2.68649 -0.00003 0.00001 -0.00011 -0.00011 2.68639 R20 2.87895 -0.00001 -0.00006 -0.00004 -0.00010 2.87885 R21 2.07359 0.00000 -0.00002 0.00001 -0.00001 2.07358 R22 2.08698 0.00000 -0.00006 -0.00002 -0.00008 2.08690 R23 2.68665 0.00003 0.00015 0.00011 0.00027 2.68692 R24 2.07969 -0.00001 -0.00017 -0.00004 -0.00021 2.07948 R25 2.06967 0.00000 0.00014 0.00000 0.00014 2.06981 R26 2.68413 -0.00001 0.00007 -0.00004 0.00003 2.68415 R27 2.07676 0.00001 0.00012 0.00004 0.00016 2.07692 R28 2.08609 0.00001 -0.00007 0.00006 -0.00002 2.08607 A1 1.94880 0.00003 0.00017 0.00028 0.00045 1.94925 A2 1.87078 -0.00002 0.00004 -0.00031 -0.00027 1.87051 A3 1.94366 0.00000 -0.00021 0.00014 -0.00008 1.94358 A4 1.89495 -0.00001 0.00015 -0.00024 -0.00009 1.89486 A5 1.92101 0.00000 -0.00008 0.00015 0.00007 1.92108 A6 1.88210 0.00000 -0.00006 -0.00005 -0.00011 1.88198 A7 2.01268 0.00000 0.00010 -0.00006 0.00003 2.01271 A8 1.88200 0.00000 0.00004 0.00010 0.00015 1.88215 A9 1.92034 0.00000 0.00005 -0.00011 -0.00006 1.92028 A10 1.93495 0.00000 0.00013 0.00005 0.00018 1.93513 A11 1.90961 0.00000 0.00005 -0.00004 0.00001 1.90962 A12 1.92411 0.00000 -0.00030 -0.00003 -0.00033 1.92378 A13 1.89286 0.00000 0.00003 0.00002 0.00005 1.89291 A14 1.96686 -0.00003 0.00003 -0.00021 -0.00018 1.96668 A15 1.89818 0.00001 0.00002 0.00024 0.00026 1.89845 A16 1.91579 0.00001 0.00003 0.00000 0.00002 1.91581 A17 1.86362 0.00000 -0.00005 0.00006 0.00000 1.86362 A18 1.93244 0.00001 -0.00005 -0.00011 -0.00017 1.93228 A19 1.88419 0.00000 0.00003 0.00004 0.00007 1.88426 A20 1.99871 -0.00003 -0.00018 -0.00030 -0.00049 1.99822 A21 1.92206 -0.00002 0.00043 -0.00007 0.00037 1.92242 A22 1.91952 0.00001 -0.00002 0.00010 0.00008 1.91960 A23 1.94002 0.00001 -0.00014 0.00006 -0.00008 1.93994 A24 1.91606 0.00000 -0.00019 -0.00009 -0.00028 1.91577 A25 1.88320 0.00001 0.00009 0.00004 0.00014 1.88334 A26 1.88222 0.00000 -0.00019 -0.00004 -0.00023 1.88198 A27 1.94880 0.00003 0.00017 0.00028 0.00045 1.94925 A28 1.92101 0.00000 -0.00008 0.00015 0.00007 1.92108 A29 1.89495 -0.00001 0.00015 -0.00024 -0.00009 1.89486 A30 1.94366 0.00000 -0.00021 0.00014 -0.00008 1.94358 A31 1.87078 -0.00002 0.00004 -0.00031 -0.00027 1.87051 A32 1.88210 0.00000 -0.00006 -0.00005 -0.00011 1.88198 A33 2.01268 0.00000 0.00010 -0.00006 0.00003 2.01271 A34 1.88200 0.00000 0.00004 0.00010 0.00015 1.88215 A35 1.93495 0.00000 0.00013 0.00005 0.00018 1.93513 A36 1.92034 0.00000 0.00005 -0.00011 -0.00006 1.92028 A37 1.92411 0.00000 -0.00030 -0.00003 -0.00033 1.92378 A38 1.90961 0.00000 0.00005 -0.00004 0.00001 1.90962 A39 1.89286 0.00000 0.00003 0.00002 0.00005 1.89291 A40 1.96686 -0.00003 0.00003 -0.00021 -0.00018 1.96668 A41 1.91579 0.00001 0.00003 0.00000 0.00002 1.91581 A42 1.89818 0.00001 0.00002 0.00024 0.00026 1.89845 A43 1.93244 0.00001 -0.00005 -0.00011 -0.00017 1.93228 A44 1.86362 0.00000 -0.00005 0.00006 0.00000 1.86362 A45 1.88419 0.00000 0.00003 0.00004 0.00007 1.88426 A46 1.99871 -0.00003 -0.00018 -0.00030 -0.00049 1.99822 A47 1.92206 -0.00002 0.00043 -0.00007 0.00037 1.92242 A48 1.88320 0.00001 0.00009 0.00004 0.00014 1.88334 A49 1.91606 0.00000 -0.00019 -0.00009 -0.00028 1.91577 A50 1.94002 0.00001 -0.00014 0.00006 -0.00008 1.93994 A51 1.91952 0.00001 -0.00002 0.00010 0.00008 1.91960 A52 1.88222 0.00000 -0.00019 -0.00004 -0.00023 1.88198 D1 1.73109 -0.00002 -0.00090 -0.00147 -0.00237 1.72872 D2 -2.47888 -0.00002 -0.00060 -0.00179 -0.00239 -2.48127 D3 -0.42415 -0.00003 -0.00077 -0.00197 -0.00273 -0.42688 D4 -1.26038 -0.00001 0.00009 -0.00068 -0.00058 -1.26096 D5 0.85993 -0.00001 0.00024 -0.00062 -0.00038 0.85955 D6 2.90687 -0.00001 -0.00004 -0.00069 -0.00074 2.90613 D7 2.96403 0.00000 -0.00015 -0.00031 -0.00046 2.96356 D8 -1.19885 0.00000 0.00000 -0.00026 -0.00025 -1.19911 D9 0.84809 0.00000 -0.00028 -0.00033 -0.00061 0.84747 D10 0.90763 0.00000 -0.00012 -0.00019 -0.00031 0.90732 D11 3.02794 0.00000 0.00003 -0.00013 -0.00011 3.02783 D12 -1.20831 0.00000 -0.00025 -0.00021 -0.00046 -1.20877 D13 -2.94320 0.00002 0.00128 0.00218 0.00346 -2.93974 D14 1.25841 0.00002 0.00116 0.00223 0.00339 1.26180 D15 -0.83538 0.00002 0.00101 0.00224 0.00325 -0.83213 D16 1.33055 0.00000 -0.00023 0.00068 0.00046 1.33101 D17 -0.73230 0.00000 -0.00019 0.00058 0.00039 -0.73191 D18 -2.79012 0.00000 -0.00026 0.00039 0.00013 -2.78999 D19 -2.86425 0.00000 -0.00011 0.00059 0.00048 -2.86377 D20 1.35609 0.00000 -0.00007 0.00048 0.00041 1.35650 D21 -0.70173 -0.00001 -0.00014 0.00029 0.00015 -0.70158 D22 -0.78404 0.00000 -0.00023 0.00058 0.00035 -0.78370 D23 -2.84689 0.00000 -0.00019 0.00047 0.00028 -2.84661 D24 1.37847 -0.00001 -0.00026 0.00028 0.00002 1.37849 D25 1.54922 0.00001 0.00054 0.00063 0.00117 1.55039 D26 -2.65094 0.00001 0.00055 0.00084 0.00139 -2.64955 D27 -0.60405 0.00001 0.00052 0.00087 0.00139 -0.60266 D28 -2.53313 -0.00002 -0.00091 -0.00196 -0.00287 -2.53600 D29 1.63618 -0.00001 -0.00094 -0.00186 -0.00280 1.63338 D30 -0.44703 -0.00002 -0.00060 -0.00191 -0.00251 -0.44955 D31 1.26038 0.00001 -0.00009 0.00068 0.00058 1.26096 D32 -0.90763 0.00000 0.00012 0.00019 0.00031 -0.90732 D33 -2.96403 0.00000 0.00015 0.00031 0.00046 -2.96356 D34 -2.90687 0.00001 0.00004 0.00069 0.00074 -2.90613 D35 1.20831 0.00000 0.00025 0.00021 0.00046 1.20877 D36 -0.84809 0.00000 0.00028 0.00033 0.00061 -0.84747 D37 -0.85993 0.00001 -0.00024 0.00062 0.00038 -0.85955 D38 -3.02794 0.00000 -0.00003 0.00013 0.00011 -3.02783 D39 1.19885 0.00000 0.00000 0.00026 0.00025 1.19911 D40 -1.73109 0.00002 0.00090 0.00147 0.00237 -1.72872 D41 0.42415 0.00003 0.00077 0.00197 0.00273 0.42688 D42 2.47888 0.00002 0.00060 0.00179 0.00239 2.48127 D43 2.94320 -0.00002 -0.00128 -0.00218 -0.00346 2.93974 D44 0.83538 -0.00002 -0.00101 -0.00224 -0.00325 0.83213 D45 -1.25841 -0.00002 -0.00116 -0.00223 -0.00339 -1.26180 D46 -1.33055 0.00000 0.00023 -0.00068 -0.00046 -1.33101 D47 2.79012 0.00000 0.00026 -0.00039 -0.00013 2.78999 D48 0.73230 0.00000 0.00019 -0.00058 -0.00039 0.73191 D49 0.78404 0.00000 0.00023 -0.00058 -0.00035 0.78370 D50 -1.37847 0.00001 0.00026 -0.00028 -0.00002 -1.37849 D51 2.84689 0.00000 0.00019 -0.00047 -0.00028 2.84661 D52 2.86425 0.00000 0.00011 -0.00059 -0.00048 2.86377 D53 0.70173 0.00001 0.00014 -0.00029 -0.00015 0.70158 D54 -1.35609 0.00000 0.00007 -0.00048 -0.00041 -1.35650 D55 -1.54922 -0.00001 -0.00054 -0.00063 -0.00117 -1.55039 D56 0.60405 -0.00001 -0.00052 -0.00087 -0.00139 0.60266 D57 2.65094 -0.00001 -0.00055 -0.00084 -0.00139 2.64955 D58 2.53313 0.00002 0.00091 0.00196 0.00287 2.53600 D59 0.44703 0.00002 0.00060 0.00191 0.00251 0.44955 D60 -1.63618 0.00001 0.00094 0.00186 0.00280 -1.63338 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006455 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-6.063246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000057 0.001183 -0.000408 2 8 0 0.000051 0.005311 1.418121 3 6 0 1.285052 0.003129 2.026104 4 6 0 1.098403 -0.282721 3.510782 5 8 0 0.828505 -1.653387 3.775563 6 6 0 1.985116 -2.453397 3.974946 7 6 0 1.758614 -3.849731 3.417169 8 8 0 1.758620 -3.853859 1.998639 9 6 0 0.473619 -3.851677 1.390657 10 6 0 0.660268 -3.565826 -0.094022 11 8 0 0.930165 -2.195161 -0.358803 12 6 0 -0.226445 -1.395151 -0.558185 13 1 0 -1.099233 -1.825607 -0.047420 14 1 0 -0.461439 -1.333413 -1.635016 15 1 0 -0.226161 -3.902820 -0.652226 16 1 0 1.523757 -4.133854 -0.456518 17 1 0 -0.172712 -3.090312 1.845222 18 1 0 -0.006178 -4.838286 1.517022 19 1 0 0.825154 -4.269691 3.818871 20 1 0 2.585316 -4.494908 3.743288 21 1 0 2.220110 -2.515135 5.051776 22 1 0 2.857904 -2.022940 3.464181 23 1 0 0.234914 0.285307 3.873278 24 1 0 1.984832 0.054273 4.068987 25 1 0 1.764849 0.989738 1.899738 26 1 0 1.931383 -0.758236 1.571538 27 1 0 -0.826645 0.646361 -0.326527 28 1 0 0.933517 0.421143 -0.402111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418536 0.000000 3 C 2.399576 1.421574 0.000000 4 C 3.689908 2.380876 1.523424 0.000000 5 O 4.204984 2.999191 2.452160 1.421857 0.000000 6 C 5.076304 4.064859 3.212880 2.390301 1.420393 7 C 5.440762 4.685092 4.123573 3.628801 2.411944 8 O 4.685092 4.280510 3.886050 3.933890 2.977356 9 C 4.123573 3.886050 3.990207 4.197944 3.262852 10 C 3.628801 3.933890 4.197944 4.895442 4.319655 11 O 2.411944 2.977356 3.262852 4.319655 4.170952 12 C 1.520582 2.432773 3.304294 4.421450 4.467772 13 H 2.132560 2.590078 3.650835 4.457679 4.284978 14 H 2.160108 3.365532 4.270875 5.478713 5.571419 15 H 3.964503 4.428431 4.971283 5.673643 5.077164 16 H 4.430376 4.792562 4.830634 5.545414 4.954453 17 H 3.604656 3.129720 3.424496 3.503196 2.606416 18 H 5.071794 4.844611 5.036441 5.093952 3.992654 19 H 5.788613 4.971925 4.656449 4.008180 2.616664 20 H 6.396379 5.687000 4.987159 4.472973 3.340908 21 H 6.065069 4.948208 4.046070 2.935398 2.075546 22 H 4.926230 4.058015 2.940559 2.475152 2.086141 23 H 3.891187 2.482207 2.143471 1.095296 2.029885 24 H 4.527927 3.311924 2.160018 1.100415 2.083096 25 H 2.775299 2.077393 1.104342 2.158418 3.373658 26 H 2.603412 2.082447 1.097293 2.163478 2.622091 27 H 1.098200 2.034249 3.226125 4.392487 4.985530 28 H 1.099581 2.087467 2.488883 3.979113 4.665583 6 7 8 9 10 6 C 0.000000 7 C 1.520582 0.000000 8 O 2.432773 1.418536 0.000000 9 C 3.304294 2.399576 1.421574 0.000000 10 C 4.421450 3.689908 2.380876 1.523424 0.000000 11 O 4.467772 4.204984 2.999191 2.452160 1.421857 12 C 5.153656 5.076304 4.064859 3.212880 2.390301 13 H 5.107520 4.926230 4.058015 2.940559 2.475152 14 H 6.221870 6.065069 4.948208 4.046070 2.935398 15 H 5.329287 4.527927 3.311924 2.160018 1.100415 16 H 4.761792 3.891187 2.482207 2.143471 1.095296 17 H 3.098000 2.603412 2.082447 1.097293 2.163478 18 H 3.961608 2.775299 2.077393 1.104342 2.158418 19 H 2.160740 1.099581 2.087467 2.488883 3.979113 20 H 2.140485 1.098200 2.034249 3.226125 4.392487 21 H 1.103901 2.160108 3.365532 4.270875 5.478713 22 H 1.099059 2.132560 2.590078 3.650835 4.457679 23 H 3.251775 4.430376 4.792562 4.830634 5.545414 24 H 2.509432 3.964503 4.428431 4.971283 5.673643 25 H 4.026187 5.071794 4.844611 5.036441 5.093952 26 H 2.941569 3.604656 3.129720 3.424496 3.503196 27 H 6.001430 6.396379 5.687000 4.987159 4.472973 28 H 5.341111 5.788613 4.971925 4.656449 4.008180 11 12 13 14 15 11 O 0.000000 12 C 1.420393 0.000000 13 H 2.086141 1.099059 0.000000 14 H 2.075546 1.103901 1.780308 0.000000 15 H 2.083096 2.509432 2.332993 2.760993 0.000000 16 H 2.029885 3.251775 3.517874 3.629371 1.775920 17 H 2.622091 2.941569 2.457644 3.909235 2.626838 18 H 3.373658 4.026187 3.566298 4.735688 2.372578 19 H 4.665583 5.341111 4.962360 6.326289 4.607664 20 H 4.985530 6.001430 5.922038 6.942904 5.251239 21 H 5.571419 6.221870 6.123340 7.300710 6.359683 22 H 4.284978 5.107520 5.294262 6.123340 5.476332 23 H 4.954453 4.761792 4.648417 5.783292 6.183299 24 H 5.077164 5.329287 5.476332 6.359683 6.544993 25 H 3.992654 3.961608 4.463246 4.779945 5.866325 26 H 2.606416 3.098000 3.597907 4.042080 4.414582 27 H 3.340908 2.140485 2.502565 2.401046 4.600186 28 H 2.616664 2.160740 3.050535 2.558207 4.483756 16 17 18 19 20 16 H 0.000000 17 H 3.043846 0.000000 18 H 2.594569 1.786299 0.000000 19 H 4.334218 2.506384 2.512553 0.000000 20 H 4.346911 3.630738 3.433658 1.776121 0.000000 21 H 5.783292 4.042080 4.779945 2.558207 2.401046 22 H 4.648417 3.597907 4.463246 3.050535 2.502565 23 H 6.319591 3.959036 5.644579 4.593402 5.328390 24 H 6.183299 4.414582 5.866325 4.483756 4.600186 25 H 5.644579 4.517070 6.103185 5.676944 5.844073 26 H 3.959036 3.152887 4.517070 4.313301 4.371138 27 H 5.328390 4.371138 5.844073 6.639302 7.391719 28 H 4.593402 4.313301 5.676944 6.311287 6.639302 21 22 23 24 25 21 H 0.000000 22 H 1.780308 0.000000 23 H 3.629371 3.517874 0.000000 24 H 2.760993 2.332993 1.775920 0.000000 25 H 4.735688 3.566298 2.594569 2.372578 0.000000 26 H 3.909235 2.457644 3.043846 2.626838 1.786299 27 H 6.942904 5.922038 4.346911 5.251239 3.433658 28 H 6.326289 4.962360 4.334218 4.607664 2.512553 26 27 28 26 H 0.000000 27 H 3.630738 0.000000 28 H 2.506384 1.776121 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879278 1.925457 -1.708789 2 8 0 -0.879284 1.929585 -0.290259 3 6 0 0.405716 1.927403 0.317723 4 6 0 0.219067 1.641552 1.802402 5 8 0 -0.050830 0.270887 2.067183 6 6 0 1.105781 -0.529123 2.266566 7 6 0 0.879278 -1.925457 1.708789 8 8 0 0.879284 -1.929585 0.290259 9 6 0 -0.405716 -1.927403 -0.317723 10 6 0 -0.219067 -1.641552 -1.802402 11 8 0 0.050830 -0.270887 -2.067183 12 6 0 -1.105781 0.529123 -2.266566 13 1 0 -1.978568 0.098666 -1.755801 14 1 0 -1.340774 0.590861 -3.343396 15 1 0 -1.105497 -1.978546 -2.360607 16 1 0 0.644422 -2.209580 -2.164898 17 1 0 -1.052047 -1.166038 0.136842 18 1 0 -0.885513 -2.914012 -0.191358 19 1 0 -0.054181 -2.345417 2.110491 20 1 0 1.705980 -2.570635 2.034907 21 1 0 1.340774 -0.590861 3.343396 22 1 0 1.978568 -0.098666 1.755801 23 1 0 -0.644422 2.209580 2.164898 24 1 0 1.105497 1.978546 2.360607 25 1 0 0.885513 2.914012 0.191358 26 1 0 1.052047 1.166038 -0.136842 27 1 0 -1.705980 2.570635 -2.034907 28 1 0 0.054181 2.345417 -2.110491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0858312 0.8503419 0.5197647 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.4535271792 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.09D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000042 0.000057 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -615.313597449 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000152918 0.000012758 0.000034513 2 8 -0.000011250 0.000050711 -0.000043637 3 6 0.000008270 -0.000061921 0.000002117 4 6 -0.000084430 0.000010679 0.000040683 5 8 0.000021381 -0.000032039 -0.000059827 6 6 0.000047681 0.000077061 0.000023856 7 6 -0.000152918 -0.000012758 -0.000034513 8 8 0.000011250 -0.000050711 0.000043637 9 6 -0.000008270 0.000061921 -0.000002117 10 6 0.000084430 -0.000010679 -0.000040683 11 8 -0.000021381 0.000032039 0.000059827 12 6 -0.000047681 -0.000077061 -0.000023856 13 1 0.000031782 0.000036324 0.000006666 14 1 -0.000002695 -0.000012251 -0.000033059 15 1 -0.000042159 -0.000022838 -0.000022215 16 1 -0.000047341 0.000011422 0.000021253 17 1 -0.000000734 -0.000005023 0.000021034 18 1 -0.000021489 -0.000016765 0.000007793 19 1 0.000049992 0.000021030 -0.000013981 20 1 0.000018111 -0.000000631 0.000007721 21 1 0.000002695 0.000012251 0.000033059 22 1 -0.000031782 -0.000036324 -0.000006666 23 1 0.000047341 -0.000011422 -0.000021253 24 1 0.000042159 0.000022838 0.000022215 25 1 0.000021489 0.000016765 -0.000007793 26 1 0.000000734 0.000005023 -0.000021034 27 1 -0.000018111 0.000000631 -0.000007721 28 1 -0.000049992 -0.000021030 0.000013981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152918 RMS 0.000040832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064950 RMS 0.000017766 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.88D-07 DEPred=-6.06D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.30D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00255 0.00531 0.00663 0.00704 0.00741 Eigenvalues --- 0.01434 0.02778 0.03072 0.03230 0.03286 Eigenvalues --- 0.04358 0.04848 0.05056 0.05131 0.05566 Eigenvalues --- 0.05701 0.05889 0.05917 0.05971 0.05984 Eigenvalues --- 0.06038 0.06345 0.07309 0.07714 0.08055 Eigenvalues --- 0.09191 0.10031 0.11078 0.11163 0.11231 Eigenvalues --- 0.11329 0.11436 0.11587 0.11675 0.11689 Eigenvalues --- 0.11778 0.13886 0.14028 0.14144 0.14406 Eigenvalues --- 0.14514 0.15203 0.15949 0.21648 0.21850 Eigenvalues --- 0.22002 0.23293 0.24185 0.24456 0.24954 Eigenvalues --- 0.29657 0.29984 0.30065 0.30723 0.33197 Eigenvalues --- 0.33221 0.33247 0.33273 0.33609 0.33662 Eigenvalues --- 0.33765 0.33797 0.33806 0.33866 0.33889 Eigenvalues --- 0.33981 0.34026 0.34142 0.34229 0.39079 Eigenvalues --- 0.40013 0.41489 0.41969 0.42016 0.42343 Eigenvalues --- 0.42416 0.42768 0.51877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.17267353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91430 -0.97482 0.06052 Iteration 1 RMS(Cart)= 0.00255469 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 1.63D-11 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68064 -0.00003 0.00010 -0.00005 0.00006 2.68070 R2 2.87348 0.00003 -0.00028 0.00013 -0.00015 2.87333 R3 2.07530 0.00002 -0.00014 0.00006 -0.00007 2.07522 R4 2.07791 -0.00006 0.00024 -0.00013 0.00011 2.07802 R5 2.68639 0.00000 -0.00010 0.00006 -0.00004 2.68635 R6 2.87885 0.00002 -0.00008 0.00004 -0.00004 2.87881 R7 2.08690 0.00002 -0.00006 0.00006 0.00000 2.08690 R8 2.07358 0.00000 -0.00001 -0.00004 -0.00004 2.07354 R9 2.68692 -0.00001 0.00023 0.00009 0.00032 2.68725 R10 2.06981 -0.00005 0.00012 -0.00009 0.00003 2.06984 R11 2.07948 0.00005 -0.00018 0.00008 -0.00009 2.07939 R12 2.68415 -0.00002 0.00002 0.00000 0.00001 2.68417 R13 2.87348 0.00003 -0.00028 0.00013 -0.00015 2.87333 R14 2.08607 0.00003 -0.00001 0.00006 0.00006 2.08613 R15 2.07692 -0.00003 0.00013 -0.00006 0.00007 2.07699 R16 2.68064 -0.00003 0.00010 -0.00005 0.00006 2.68070 R17 2.07791 -0.00006 0.00024 -0.00013 0.00011 2.07802 R18 2.07530 0.00002 -0.00014 0.00006 -0.00007 2.07522 R19 2.68639 0.00000 -0.00010 0.00006 -0.00004 2.68635 R20 2.87885 0.00002 -0.00008 0.00004 -0.00004 2.87881 R21 2.07358 0.00000 -0.00001 -0.00004 -0.00004 2.07354 R22 2.08690 0.00002 -0.00006 0.00006 0.00000 2.08690 R23 2.68692 -0.00001 0.00023 0.00009 0.00032 2.68725 R24 2.07948 0.00005 -0.00018 0.00008 -0.00009 2.07939 R25 2.06981 -0.00005 0.00012 -0.00009 0.00003 2.06984 R26 2.68415 -0.00002 0.00002 0.00000 0.00001 2.68417 R27 2.07692 -0.00003 0.00013 -0.00006 0.00007 2.07699 R28 2.08607 0.00003 -0.00001 0.00006 0.00006 2.08613 A1 1.94925 0.00001 0.00040 0.00005 0.00044 1.94970 A2 1.87051 -0.00001 -0.00025 -0.00011 -0.00036 1.87014 A3 1.94358 0.00000 -0.00005 0.00000 -0.00006 1.94353 A4 1.89486 -0.00002 -0.00010 -0.00005 -0.00015 1.89471 A5 1.92108 0.00001 0.00007 0.00009 0.00016 1.92124 A6 1.88198 0.00001 -0.00010 0.00003 -0.00007 1.88191 A7 2.01271 0.00000 0.00002 0.00015 0.00017 2.01288 A8 1.88215 0.00000 0.00013 -0.00002 0.00012 1.88226 A9 1.92028 -0.00001 -0.00006 0.00001 -0.00005 1.92023 A10 1.93513 -0.00001 0.00015 0.00001 0.00016 1.93529 A11 1.90962 0.00000 0.00001 0.00010 0.00011 1.90973 A12 1.92378 0.00002 -0.00028 -0.00007 -0.00035 1.92343 A13 1.89291 -0.00001 0.00005 -0.00004 0.00001 1.89292 A14 1.96668 -0.00001 -0.00017 -0.00010 -0.00027 1.96641 A15 1.89845 0.00000 0.00024 -0.00008 0.00016 1.89861 A16 1.91581 0.00001 0.00002 0.00009 0.00011 1.91592 A17 1.86362 0.00001 0.00001 0.00007 0.00008 1.86370 A18 1.93228 0.00000 -0.00015 0.00005 -0.00010 1.93218 A19 1.88426 0.00000 0.00006 -0.00004 0.00002 1.88428 A20 1.99822 -0.00001 -0.00043 0.00000 -0.00043 1.99779 A21 1.92242 -0.00003 0.00029 0.00003 0.00032 1.92274 A22 1.91960 0.00001 0.00007 0.00003 0.00011 1.91971 A23 1.93994 0.00002 -0.00006 -0.00003 -0.00009 1.93985 A24 1.91577 0.00002 -0.00024 0.00008 -0.00016 1.91561 A25 1.88334 -0.00001 0.00012 -0.00016 -0.00005 1.88329 A26 1.88198 0.00001 -0.00020 0.00005 -0.00015 1.88183 A27 1.94925 0.00001 0.00040 0.00005 0.00044 1.94970 A28 1.92108 0.00001 0.00007 0.00009 0.00016 1.92124 A29 1.89486 -0.00002 -0.00010 -0.00005 -0.00015 1.89471 A30 1.94358 0.00000 -0.00005 0.00000 -0.00006 1.94353 A31 1.87051 -0.00001 -0.00025 -0.00011 -0.00036 1.87014 A32 1.88198 0.00001 -0.00010 0.00003 -0.00007 1.88191 A33 2.01271 0.00000 0.00002 0.00015 0.00017 2.01288 A34 1.88215 0.00000 0.00013 -0.00002 0.00012 1.88226 A35 1.93513 -0.00001 0.00015 0.00001 0.00016 1.93529 A36 1.92028 -0.00001 -0.00006 0.00001 -0.00005 1.92023 A37 1.92378 0.00002 -0.00028 -0.00007 -0.00035 1.92343 A38 1.90962 0.00000 0.00001 0.00010 0.00011 1.90973 A39 1.89291 -0.00001 0.00005 -0.00004 0.00001 1.89292 A40 1.96668 -0.00001 -0.00017 -0.00010 -0.00027 1.96641 A41 1.91581 0.00001 0.00002 0.00009 0.00011 1.91592 A42 1.89845 0.00000 0.00024 -0.00008 0.00016 1.89861 A43 1.93228 0.00000 -0.00015 0.00005 -0.00010 1.93218 A44 1.86362 0.00001 0.00001 0.00007 0.00008 1.86370 A45 1.88426 0.00000 0.00006 -0.00004 0.00002 1.88428 A46 1.99822 -0.00001 -0.00043 0.00000 -0.00043 1.99779 A47 1.92242 -0.00003 0.00029 0.00003 0.00032 1.92274 A48 1.88334 -0.00001 0.00012 -0.00016 -0.00005 1.88329 A49 1.91577 0.00002 -0.00024 0.00008 -0.00016 1.91561 A50 1.93994 0.00002 -0.00006 -0.00003 -0.00009 1.93985 A51 1.91960 0.00001 0.00007 0.00003 0.00011 1.91971 A52 1.88198 0.00001 -0.00020 0.00005 -0.00015 1.88183 D1 1.72872 0.00001 -0.00208 -0.00132 -0.00341 1.72531 D2 -2.48127 -0.00001 -0.00213 -0.00143 -0.00356 -2.48483 D3 -0.42688 -0.00001 -0.00243 -0.00147 -0.00390 -0.43078 D4 -1.26096 -0.00001 -0.00054 -0.00026 -0.00080 -1.26176 D5 0.85955 -0.00002 -0.00037 -0.00038 -0.00074 0.85881 D6 2.90613 -0.00001 -0.00067 -0.00037 -0.00103 2.90510 D7 2.96356 0.00000 -0.00041 -0.00011 -0.00052 2.96305 D8 -1.19911 0.00000 -0.00023 -0.00023 -0.00046 -1.19957 D9 0.84747 0.00001 -0.00053 -0.00022 -0.00076 0.84672 D10 0.90732 0.00001 -0.00028 -0.00017 -0.00044 0.90688 D11 3.02783 0.00000 -0.00010 -0.00028 -0.00038 3.02745 D12 -1.20877 0.00001 -0.00040 -0.00028 -0.00068 -1.20945 D13 -2.93974 0.00000 0.00305 0.00227 0.00532 -2.93442 D14 1.26180 0.00001 0.00299 0.00215 0.00515 1.26695 D15 -0.83213 0.00002 0.00288 0.00219 0.00507 -0.82706 D16 1.33101 0.00001 0.00044 0.00061 0.00105 1.33206 D17 -0.73191 0.00001 0.00037 0.00063 0.00100 -0.73091 D18 -2.78999 0.00001 0.00014 0.00068 0.00082 -2.78917 D19 -2.86377 0.00000 0.00045 0.00067 0.00112 -2.86265 D20 1.35650 0.00000 0.00038 0.00069 0.00107 1.35757 D21 -0.70158 0.00000 0.00015 0.00074 0.00089 -0.70070 D22 -0.78370 0.00001 0.00034 0.00065 0.00098 -0.78271 D23 -2.84661 0.00000 0.00027 0.00067 0.00094 -2.84567 D24 1.37849 0.00000 0.00004 0.00071 0.00075 1.37925 D25 1.55039 0.00001 0.00102 0.00076 0.00177 1.55216 D26 -2.64955 0.00000 0.00122 0.00065 0.00187 -2.64768 D27 -0.60266 0.00001 0.00122 0.00067 0.00189 -0.60078 D28 -2.53600 -0.00001 -0.00254 -0.00226 -0.00480 -2.54080 D29 1.63338 -0.00002 -0.00248 -0.00240 -0.00487 1.62851 D30 -0.44955 -0.00004 -0.00224 -0.00246 -0.00470 -0.45425 D31 1.26096 0.00001 0.00054 0.00026 0.00080 1.26176 D32 -0.90732 -0.00001 0.00028 0.00017 0.00044 -0.90688 D33 -2.96356 0.00000 0.00041 0.00011 0.00052 -2.96305 D34 -2.90613 0.00001 0.00067 0.00037 0.00103 -2.90510 D35 1.20877 -0.00001 0.00040 0.00028 0.00068 1.20945 D36 -0.84747 -0.00001 0.00053 0.00022 0.00076 -0.84672 D37 -0.85955 0.00002 0.00037 0.00038 0.00074 -0.85881 D38 -3.02783 0.00000 0.00010 0.00028 0.00038 -3.02745 D39 1.19911 0.00000 0.00023 0.00023 0.00046 1.19957 D40 -1.72872 -0.00001 0.00208 0.00132 0.00341 -1.72531 D41 0.42688 0.00001 0.00243 0.00147 0.00390 0.43078 D42 2.48127 0.00001 0.00213 0.00143 0.00356 2.48483 D43 2.93974 0.00000 -0.00305 -0.00227 -0.00532 2.93442 D44 0.83213 -0.00002 -0.00288 -0.00219 -0.00507 0.82706 D45 -1.26180 -0.00001 -0.00299 -0.00215 -0.00515 -1.26695 D46 -1.33101 -0.00001 -0.00044 -0.00061 -0.00105 -1.33206 D47 2.78999 -0.00001 -0.00014 -0.00068 -0.00082 2.78917 D48 0.73191 -0.00001 -0.00037 -0.00063 -0.00100 0.73091 D49 0.78370 -0.00001 -0.00034 -0.00065 -0.00098 0.78271 D50 -1.37849 0.00000 -0.00004 -0.00071 -0.00075 -1.37925 D51 2.84661 0.00000 -0.00027 -0.00067 -0.00094 2.84567 D52 2.86377 0.00000 -0.00045 -0.00067 -0.00112 2.86265 D53 0.70158 0.00000 -0.00015 -0.00074 -0.00089 0.70070 D54 -1.35650 0.00000 -0.00038 -0.00069 -0.00107 -1.35757 D55 -1.55039 -0.00001 -0.00102 -0.00076 -0.00177 -1.55216 D56 0.60266 -0.00001 -0.00122 -0.00067 -0.00189 0.60078 D57 2.64955 0.00000 -0.00122 -0.00065 -0.00187 2.64768 D58 2.53600 0.00001 0.00254 0.00226 0.00480 2.54080 D59 0.44955 0.00004 0.00224 0.00246 0.00470 0.45425 D60 -1.63338 0.00002 0.00248 0.00240 0.00487 -1.62851 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010173 0.001800 NO RMS Displacement 0.002555 0.001200 NO Predicted change in Energy=-5.796844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000416 0.002573 -0.000961 2 8 0 0.000222 0.010695 1.417581 3 6 0 1.285003 0.005947 2.025966 4 6 0 1.097746 -0.282646 3.510017 5 8 0 0.827714 -1.654036 3.771811 6 6 0 1.984523 -2.453520 3.972190 7 6 0 1.758255 -3.851121 3.417721 8 8 0 1.758449 -3.859243 1.999179 9 6 0 0.473667 -3.854494 1.390794 10 6 0 0.660925 -3.565902 -0.093256 11 8 0 0.930957 -2.194511 -0.355051 12 6 0 -0.225853 -1.395027 -0.555430 13 1 0 -1.098280 -1.824600 -0.043227 14 1 0 -0.461670 -1.335612 -1.632241 15 1 0 -0.225288 -3.901584 -0.652497 16 1 0 1.524514 -4.133246 -0.456629 17 1 0 -0.172046 -3.093242 1.846372 18 1 0 -0.007237 -4.840810 1.515221 19 1 0 0.824908 -4.270510 3.820447 20 1 0 2.585126 -4.495238 3.745371 21 1 0 2.220341 -2.512935 5.049001 22 1 0 2.856951 -2.023947 3.459987 23 1 0 0.234157 0.284699 3.873390 24 1 0 1.983959 0.053037 4.069257 25 1 0 1.765908 0.992263 1.901539 26 1 0 1.930717 -0.755305 1.570389 27 1 0 -0.826455 0.646690 -0.328611 28 1 0 0.933763 0.421963 -0.403687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418565 0.000000 3 C 2.399710 1.421555 0.000000 4 C 3.689505 2.380944 1.523403 0.000000 5 O 4.202688 2.999746 2.452067 1.422029 0.000000 6 C 5.074939 4.066428 3.213424 2.390120 1.420400 7 C 5.443192 4.690934 4.127701 3.630262 2.412150 8 O 4.690934 4.290226 3.894170 3.938426 2.978494 9 C 4.127701 3.894170 3.995587 4.199843 3.261381 10 C 3.630262 3.938426 4.199843 4.894298 4.315298 11 O 2.412150 2.978494 3.261381 4.315298 4.163384 12 C 1.520500 2.433092 3.302880 4.417823 4.461177 13 H 2.132483 2.590169 3.648630 4.452605 4.277039 14 H 2.159940 3.365606 4.270027 5.475704 5.564862 15 H 3.964579 4.431930 4.972318 5.672182 5.072947 16 H 4.431197 4.796705 4.832553 5.544685 4.950931 17 H 3.609218 3.138147 3.429318 3.504217 2.603488 18 H 5.075158 4.852493 5.042003 5.096770 3.993103 19 H 5.791562 4.978212 4.660465 4.009223 2.616927 20 H 6.398909 5.692431 4.990725 4.473658 3.340901 21 H 6.062835 4.948217 4.044547 2.933067 2.075652 22 H 4.923895 4.058583 2.940732 2.475770 2.086114 23 H 3.891635 2.482096 2.143584 1.095311 2.030104 24 H 4.528097 3.311856 2.160045 1.100366 2.083140 25 H 2.777761 2.077339 1.104342 2.158479 3.373577 26 H 2.601841 2.082526 1.097270 2.163193 2.621182 27 H 1.098161 2.033979 3.226894 4.393322 4.984283 28 H 1.099642 2.087500 2.489910 3.980005 4.664312 6 7 8 9 10 6 C 0.000000 7 C 1.520500 0.000000 8 O 2.433092 1.418565 0.000000 9 C 3.302880 2.399710 1.421555 0.000000 10 C 4.417823 3.689505 2.380944 1.523403 0.000000 11 O 4.461177 4.202688 2.999746 2.452067 1.422029 12 C 5.148351 5.074939 4.066428 3.213424 2.390120 13 H 5.101254 4.923895 4.058583 2.940732 2.475770 14 H 6.216368 6.062835 4.948217 4.044547 2.933067 15 H 5.326151 4.528097 3.311856 2.160045 1.100366 16 H 4.758942 3.891635 2.482096 2.143584 1.095311 17 H 3.095018 2.601841 2.082526 1.097270 2.163193 18 H 3.962696 2.777761 2.077339 1.104342 2.158479 19 H 2.160830 1.099642 2.087500 2.489910 3.980005 20 H 2.140275 1.098161 2.033979 3.226894 4.393322 21 H 1.103930 2.159940 3.365606 4.270027 5.475704 22 H 1.099097 2.132483 2.590169 3.648630 4.452605 23 H 3.251367 4.431197 4.796705 4.832553 5.544685 24 H 2.508436 3.964579 4.431930 4.972318 5.672182 25 H 4.026016 5.075158 4.852493 5.042003 5.096770 26 H 2.942020 3.609218 3.138147 3.429318 3.504217 27 H 6.000816 6.398909 5.692431 4.990725 4.473658 28 H 5.340487 5.791562 4.978212 4.660465 4.009223 11 12 13 14 15 11 O 0.000000 12 C 1.420400 0.000000 13 H 2.086114 1.099097 0.000000 14 H 2.075652 1.103930 1.780266 0.000000 15 H 2.083140 2.508436 2.333921 2.756807 0.000000 16 H 2.030104 3.251367 3.518494 3.626809 1.775905 17 H 2.621182 2.942020 2.457223 3.908183 2.626899 18 H 3.373577 4.026016 3.566042 4.732804 2.372487 19 H 4.664312 5.340487 4.960757 6.324612 4.609365 20 H 4.984283 6.000816 5.920580 6.941535 5.252818 21 H 5.564862 6.216368 6.117012 7.295086 6.357400 22 H 4.277039 5.101254 5.287353 6.117012 5.471585 23 H 4.950931 4.758942 4.643750 5.781138 6.182209 24 H 5.072947 5.326151 5.471585 6.357400 6.543299 25 H 3.993103 3.962696 4.463228 4.782124 5.868364 26 H 2.603488 3.095018 3.594714 4.039444 4.414595 27 H 3.340901 2.140275 2.502521 2.400426 4.599250 28 H 2.616927 2.160830 3.050603 2.558447 4.483120 16 17 18 19 20 16 H 0.000000 17 H 3.043639 0.000000 18 H 2.595208 1.786285 0.000000 19 H 4.336089 2.505364 2.516302 0.000000 20 H 4.348879 3.629571 3.437054 1.776093 0.000000 21 H 5.781138 4.039444 4.782124 2.558447 2.400426 22 H 4.643750 3.594714 4.463228 3.050603 2.502521 23 H 6.319203 3.960339 5.647129 4.593661 5.328343 24 H 6.182209 4.414595 5.868364 4.483120 4.599250 25 H 5.647129 4.522174 6.108848 5.680182 5.846665 26 H 3.960339 3.156537 4.522174 4.317666 4.375602 27 H 5.328343 4.375602 5.846665 6.642330 7.394298 28 H 4.593661 4.317666 5.680182 6.314623 6.642330 21 22 23 24 25 21 H 0.000000 22 H 1.780266 0.000000 23 H 3.626809 3.518494 0.000000 24 H 2.756807 2.333921 1.775905 0.000000 25 H 4.732804 3.566042 2.595208 2.372487 0.000000 26 H 3.908183 2.457223 3.043639 2.626899 1.786285 27 H 6.941535 5.920580 4.348879 5.252818 3.437054 28 H 6.324612 4.960757 4.336089 4.609365 2.516302 26 27 28 26 H 0.000000 27 H 3.629571 0.000000 28 H 2.505364 1.776093 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878919 1.926847 -1.709341 2 8 0 -0.879113 1.934969 -0.290799 3 6 0 0.405668 1.930221 0.317586 4 6 0 0.218411 1.641628 1.801636 5 8 0 -0.051622 0.270237 2.063431 6 6 0 1.105188 -0.529247 2.263810 7 6 0 0.878919 -1.926847 1.709341 8 8 0 0.879113 -1.934969 0.290799 9 6 0 -0.405668 -1.930221 -0.317586 10 6 0 -0.218411 -1.641628 -1.801636 11 8 0 0.051622 -0.270237 -2.063431 12 6 0 -1.105188 0.529247 -2.263810 13 1 0 -1.977616 0.099674 -1.751607 14 1 0 -1.341006 0.588661 -3.340621 15 1 0 -1.104623 -1.977310 -2.360877 16 1 0 0.645178 -2.208972 -2.165009 17 1 0 -1.051381 -1.168969 0.137992 18 1 0 -0.886573 -2.916536 -0.193159 19 1 0 -0.054427 -2.346237 2.112067 20 1 0 1.705790 -2.570964 2.036991 21 1 0 1.341006 -0.588661 3.340621 22 1 0 1.977616 -0.099674 1.751607 23 1 0 -0.645178 2.208972 2.165009 24 1 0 1.104623 1.977310 2.360877 25 1 0 0.886573 2.916536 0.193159 26 1 0 1.051381 1.168969 -0.137992 27 1 0 -1.705790 2.570964 -2.036991 28 1 0 0.054427 2.346237 -2.112067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0847577 0.8507641 0.5196630 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.3981734872 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.09D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000050 0.000105 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -615.313598295 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000223329 0.000083956 0.000082123 2 8 -0.000034692 0.000002585 -0.000070940 3 6 0.000044342 -0.000052247 0.000008017 4 6 -0.000138954 -0.000054990 0.000056761 5 8 0.000043485 -0.000000059 -0.000065646 6 6 0.000090282 0.000140931 0.000041808 7 6 -0.000223329 -0.000083956 -0.000082123 8 8 0.000034692 -0.000002585 0.000070940 9 6 -0.000044342 0.000052247 -0.000008017 10 6 0.000138954 0.000054990 -0.000056761 11 8 -0.000043485 0.000000059 0.000065646 12 6 -0.000090282 -0.000140931 -0.000041808 13 1 0.000041668 0.000047725 0.000012010 14 1 0.000005708 -0.000017040 -0.000034219 15 1 -0.000057266 -0.000029284 -0.000033730 16 1 -0.000054218 0.000015833 0.000029582 17 1 0.000006457 -0.000004497 0.000031736 18 1 -0.000022008 -0.000018012 0.000012831 19 1 0.000069325 0.000037745 -0.000016816 20 1 0.000025018 -0.000001006 0.000013255 21 1 -0.000005708 0.000017040 0.000034219 22 1 -0.000041668 -0.000047725 -0.000012010 23 1 0.000054218 -0.000015833 -0.000029582 24 1 0.000057266 0.000029284 0.000033730 25 1 0.000022008 0.000018012 -0.000012831 26 1 -0.000006457 0.000004497 -0.000031736 27 1 -0.000025018 0.000001006 -0.000013255 28 1 -0.000069325 -0.000037745 0.000016816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223329 RMS 0.000061825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089042 RMS 0.000028239 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.46D-07 DEPred=-5.80D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00141 0.00531 0.00681 0.00702 0.00741 Eigenvalues --- 0.01434 0.02778 0.03102 0.03228 0.03341 Eigenvalues --- 0.04360 0.04849 0.05053 0.05133 0.05566 Eigenvalues --- 0.05712 0.05888 0.05924 0.05972 0.05984 Eigenvalues --- 0.06038 0.06418 0.07308 0.07816 0.08056 Eigenvalues --- 0.09190 0.10048 0.11078 0.11165 0.11242 Eigenvalues --- 0.11330 0.11425 0.11590 0.11678 0.11688 Eigenvalues --- 0.11905 0.13887 0.14028 0.14186 0.14405 Eigenvalues --- 0.14530 0.15275 0.16078 0.21655 0.22002 Eigenvalues --- 0.22027 0.23309 0.24456 0.24536 0.24956 Eigenvalues --- 0.29659 0.29983 0.30067 0.31046 0.33197 Eigenvalues --- 0.33222 0.33247 0.33304 0.33609 0.33663 Eigenvalues --- 0.33765 0.33799 0.33806 0.33866 0.33891 Eigenvalues --- 0.33981 0.34032 0.34166 0.34229 0.39076 Eigenvalues --- 0.39562 0.41490 0.41970 0.42253 0.42342 Eigenvalues --- 0.42564 0.42823 0.60540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.69786930D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.51856 -1.89873 -0.32880 0.70896 Iteration 1 RMS(Cart)= 0.00345695 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68070 -0.00006 -0.00007 -0.00006 -0.00012 2.68058 R2 2.87333 0.00006 0.00002 0.00013 0.00014 2.87347 R3 2.07522 0.00003 0.00003 -0.00002 0.00000 2.07523 R4 2.07802 -0.00009 -0.00017 0.00006 -0.00011 2.07791 R5 2.68635 0.00001 -0.00002 0.00008 0.00006 2.68641 R6 2.87881 0.00003 0.00004 0.00002 0.00006 2.87888 R7 2.08690 0.00002 0.00009 -0.00003 0.00006 2.08696 R8 2.07354 0.00000 -0.00004 -0.00003 -0.00007 2.07347 R9 2.68725 -0.00008 0.00023 -0.00017 0.00006 2.68730 R10 2.06984 -0.00006 -0.00016 0.00006 -0.00010 2.06974 R11 2.07939 0.00007 0.00012 -0.00004 0.00008 2.07947 R12 2.68417 -0.00005 -0.00007 -0.00007 -0.00014 2.68403 R13 2.87333 0.00006 0.00002 0.00013 0.00014 2.87347 R14 2.08613 0.00003 0.00017 -0.00007 0.00010 2.08623 R15 2.07699 -0.00004 -0.00008 0.00006 -0.00002 2.07697 R16 2.68070 -0.00006 -0.00007 -0.00006 -0.00012 2.68058 R17 2.07802 -0.00009 -0.00017 0.00006 -0.00011 2.07791 R18 2.07522 0.00003 0.00003 -0.00002 0.00000 2.07523 R19 2.68635 0.00001 -0.00002 0.00008 0.00006 2.68641 R20 2.87881 0.00003 0.00004 0.00002 0.00006 2.87888 R21 2.07354 0.00000 -0.00004 -0.00003 -0.00007 2.07347 R22 2.08690 0.00002 0.00009 -0.00003 0.00006 2.08696 R23 2.68725 -0.00008 0.00023 -0.00017 0.00006 2.68730 R24 2.07939 0.00007 0.00012 -0.00004 0.00008 2.07947 R25 2.06984 -0.00006 -0.00016 0.00006 -0.00010 2.06974 R26 2.68417 -0.00005 -0.00007 -0.00007 -0.00014 2.68403 R27 2.07699 -0.00004 -0.00008 0.00006 -0.00002 2.07697 R28 2.08613 0.00003 0.00017 -0.00007 0.00010 2.08623 A1 1.94970 -0.00001 0.00032 -0.00014 0.00018 1.94988 A2 1.87014 0.00000 -0.00049 0.00005 -0.00044 1.86971 A3 1.94353 0.00001 0.00017 0.00006 0.00024 1.94376 A4 1.89471 -0.00003 -0.00035 -0.00001 -0.00036 1.89436 A5 1.92124 0.00001 0.00030 -0.00002 0.00028 1.92152 A6 1.88191 0.00001 0.00000 0.00005 0.00006 1.88197 A7 2.01288 0.00000 0.00013 0.00014 0.00027 2.01314 A8 1.88226 -0.00001 0.00008 -0.00016 -0.00008 1.88218 A9 1.92023 -0.00001 -0.00011 0.00002 -0.00010 1.92013 A10 1.93529 -0.00001 0.00004 -0.00001 0.00003 1.93533 A11 1.90973 0.00000 0.00011 0.00015 0.00026 1.90999 A12 1.92343 0.00004 -0.00007 -0.00006 -0.00013 1.92330 A13 1.89292 -0.00001 -0.00004 0.00006 0.00002 1.89294 A14 1.96641 0.00000 -0.00036 -0.00004 -0.00040 1.96601 A15 1.89861 -0.00001 0.00012 -0.00002 0.00011 1.89872 A16 1.91592 0.00000 0.00013 0.00004 0.00017 1.91609 A17 1.86370 0.00001 0.00018 0.00003 0.00021 1.86392 A18 1.93218 -0.00001 -0.00002 -0.00006 -0.00008 1.93210 A19 1.88428 0.00000 -0.00003 0.00006 0.00002 1.88430 A20 1.99779 -0.00003 -0.00027 -0.00025 -0.00052 1.99727 A21 1.92274 -0.00007 -0.00012 -0.00012 -0.00024 1.92250 A22 1.91971 0.00001 0.00015 0.00001 0.00017 1.91988 A23 1.93985 0.00003 0.00004 0.00000 0.00004 1.93989 A24 1.91561 0.00003 0.00007 0.00011 0.00018 1.91579 A25 1.88329 -0.00001 -0.00022 -0.00008 -0.00029 1.88300 A26 1.88183 0.00001 0.00007 0.00007 0.00015 1.88198 A27 1.94970 -0.00001 0.00032 -0.00014 0.00018 1.94988 A28 1.92124 0.00001 0.00030 -0.00002 0.00028 1.92152 A29 1.89471 -0.00003 -0.00035 -0.00001 -0.00036 1.89436 A30 1.94353 0.00001 0.00017 0.00006 0.00024 1.94376 A31 1.87014 0.00000 -0.00049 0.00005 -0.00044 1.86971 A32 1.88191 0.00001 0.00000 0.00005 0.00006 1.88197 A33 2.01288 0.00000 0.00013 0.00014 0.00027 2.01314 A34 1.88226 -0.00001 0.00008 -0.00016 -0.00008 1.88218 A35 1.93529 -0.00001 0.00004 -0.00001 0.00003 1.93533 A36 1.92023 -0.00001 -0.00011 0.00002 -0.00010 1.92013 A37 1.92343 0.00004 -0.00007 -0.00006 -0.00013 1.92330 A38 1.90973 0.00000 0.00011 0.00015 0.00026 1.90999 A39 1.89292 -0.00001 -0.00004 0.00006 0.00002 1.89294 A40 1.96641 0.00000 -0.00036 -0.00004 -0.00040 1.96601 A41 1.91592 0.00000 0.00013 0.00004 0.00017 1.91609 A42 1.89861 -0.00001 0.00012 -0.00002 0.00011 1.89872 A43 1.93218 -0.00001 -0.00002 -0.00006 -0.00008 1.93210 A44 1.86370 0.00001 0.00018 0.00003 0.00021 1.86392 A45 1.88428 0.00000 -0.00003 0.00006 0.00002 1.88430 A46 1.99779 -0.00003 -0.00027 -0.00025 -0.00052 1.99727 A47 1.92274 -0.00007 -0.00012 -0.00012 -0.00024 1.92250 A48 1.88329 -0.00001 -0.00022 -0.00008 -0.00029 1.88300 A49 1.91561 0.00003 0.00007 0.00011 0.00018 1.91579 A50 1.93985 0.00003 0.00004 0.00000 0.00004 1.93989 A51 1.91971 0.00001 0.00015 0.00001 0.00017 1.91988 A52 1.88183 0.00001 0.00007 0.00007 0.00015 1.88198 D1 1.72531 0.00003 -0.00331 -0.00042 -0.00373 1.72158 D2 -2.48483 -0.00001 -0.00386 -0.00048 -0.00433 -2.48916 D3 -0.43078 0.00001 -0.00406 -0.00034 -0.00440 -0.43518 D4 -1.26176 -0.00002 -0.00109 -0.00054 -0.00163 -1.26339 D5 0.85881 -0.00002 -0.00124 -0.00067 -0.00191 0.85690 D6 2.90510 -0.00001 -0.00125 -0.00056 -0.00180 2.90330 D7 2.96305 0.00001 -0.00045 -0.00052 -0.00097 2.96207 D8 -1.19957 0.00000 -0.00061 -0.00064 -0.00125 -1.20083 D9 0.84672 0.00002 -0.00061 -0.00054 -0.00115 0.84557 D10 0.90688 0.00001 -0.00042 -0.00057 -0.00099 0.90589 D11 3.02745 0.00000 -0.00057 -0.00070 -0.00127 3.02617 D12 -1.20945 0.00002 -0.00058 -0.00059 -0.00116 -1.21062 D13 -2.93442 -0.00002 0.00538 0.00123 0.00662 -2.92780 D14 1.26695 0.00000 0.00527 0.00113 0.00641 1.27336 D15 -0.82706 0.00002 0.00537 0.00105 0.00643 -0.82064 D16 1.33206 0.00002 0.00167 0.00018 0.00185 1.33391 D17 -0.73091 0.00001 0.00158 0.00018 0.00176 -0.72914 D18 -2.78917 0.00001 0.00148 0.00010 0.00158 -2.78759 D19 -2.86265 0.00000 0.00164 0.00020 0.00183 -2.86082 D20 1.35757 -0.00001 0.00155 0.00020 0.00175 1.35932 D21 -0.70070 0.00000 0.00145 0.00012 0.00156 -0.69913 D22 -0.78271 0.00002 0.00161 0.00033 0.00194 -0.78077 D23 -2.84567 0.00000 0.00152 0.00033 0.00185 -2.84382 D24 1.37925 0.00001 0.00142 0.00025 0.00167 1.38091 D25 1.55216 0.00000 0.00166 0.00006 0.00172 1.55388 D26 -2.64768 0.00000 0.00172 0.00003 0.00175 -2.64593 D27 -0.60078 0.00000 0.00177 0.00008 0.00185 -0.59892 D28 -2.54080 -0.00001 -0.00522 -0.00150 -0.00672 -2.54752 D29 1.62851 -0.00001 -0.00532 -0.00158 -0.00690 1.62160 D30 -0.45425 -0.00005 -0.00554 -0.00167 -0.00722 -0.46147 D31 1.26176 0.00002 0.00109 0.00054 0.00163 1.26339 D32 -0.90688 -0.00001 0.00042 0.00057 0.00099 -0.90589 D33 -2.96305 -0.00001 0.00045 0.00052 0.00097 -2.96207 D34 -2.90510 0.00001 0.00125 0.00056 0.00180 -2.90330 D35 1.20945 -0.00002 0.00058 0.00059 0.00116 1.21062 D36 -0.84672 -0.00002 0.00061 0.00054 0.00115 -0.84557 D37 -0.85881 0.00002 0.00124 0.00067 0.00191 -0.85690 D38 -3.02745 0.00000 0.00057 0.00070 0.00127 -3.02617 D39 1.19957 0.00000 0.00061 0.00064 0.00125 1.20083 D40 -1.72531 -0.00003 0.00331 0.00042 0.00373 -1.72158 D41 0.43078 -0.00001 0.00406 0.00034 0.00440 0.43518 D42 2.48483 0.00001 0.00386 0.00048 0.00433 2.48916 D43 2.93442 0.00002 -0.00538 -0.00123 -0.00662 2.92780 D44 0.82706 -0.00002 -0.00537 -0.00105 -0.00643 0.82064 D45 -1.26695 0.00000 -0.00527 -0.00113 -0.00641 -1.27336 D46 -1.33206 -0.00002 -0.00167 -0.00018 -0.00185 -1.33391 D47 2.78917 -0.00001 -0.00148 -0.00010 -0.00158 2.78759 D48 0.73091 -0.00001 -0.00158 -0.00018 -0.00176 0.72914 D49 0.78271 -0.00002 -0.00161 -0.00033 -0.00194 0.78077 D50 -1.37925 -0.00001 -0.00142 -0.00025 -0.00167 -1.38091 D51 2.84567 0.00000 -0.00152 -0.00033 -0.00185 2.84382 D52 2.86265 0.00000 -0.00164 -0.00020 -0.00183 2.86082 D53 0.70070 0.00000 -0.00145 -0.00012 -0.00156 0.69913 D54 -1.35757 0.00001 -0.00155 -0.00020 -0.00175 -1.35932 D55 -1.55216 0.00000 -0.00166 -0.00006 -0.00172 -1.55388 D56 0.60078 0.00000 -0.00177 -0.00008 -0.00185 0.59892 D57 2.64768 0.00000 -0.00172 -0.00003 -0.00175 2.64593 D58 2.54080 0.00001 0.00522 0.00150 0.00672 2.54752 D59 0.45425 0.00005 0.00554 0.00167 0.00722 0.46147 D60 -1.62851 0.00001 0.00532 0.00158 0.00690 -1.62160 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012511 0.001800 NO RMS Displacement 0.003458 0.001200 NO Predicted change in Energy=-1.093962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001253 0.004324 -0.001648 2 8 0 0.000720 0.017315 1.416792 3 6 0 1.285178 0.009292 2.025901 4 6 0 1.096566 -0.282838 3.509123 5 8 0 0.826909 -1.655094 3.766904 6 6 0 1.984175 -2.453505 3.968412 7 6 0 1.757418 -3.852871 3.418408 8 8 0 1.757951 -3.865863 1.999968 9 6 0 0.473493 -3.857840 1.390859 10 6 0 0.662105 -3.565710 -0.092362 11 8 0 0.931762 -2.193453 -0.350144 12 6 0 -0.225504 -1.395043 -0.551652 13 1 0 -1.097090 -1.823027 -0.036713 14 1 0 -0.462854 -1.339092 -1.628367 15 1 0 -0.223475 -3.900187 -0.653410 16 1 0 1.526198 -4.131825 -0.456300 17 1 0 -0.171397 -3.096786 1.847840 18 1 0 -0.008822 -4.843818 1.512748 19 1 0 0.824205 -4.271018 3.822570 20 1 0 2.584423 -4.495823 3.748009 21 1 0 2.221525 -2.509455 5.045127 22 1 0 2.855761 -2.025520 3.453473 23 1 0 0.232473 0.283278 3.873060 24 1 0 1.982146 0.051639 4.070170 25 1 0 1.767493 0.995270 1.904012 26 1 0 1.930068 -0.751761 1.568920 27 1 0 -0.825752 0.647276 -0.331248 28 1 0 0.934466 0.422471 -0.405809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418500 0.000000 3 C 2.399884 1.421587 0.000000 4 C 3.688859 2.380928 1.523437 0.000000 5 O 4.199686 3.000428 2.451792 1.422060 0.000000 6 C 5.072896 4.068146 3.213614 2.389684 1.420328 7 C 5.445994 4.697957 4.132602 3.631817 2.411954 8 O 4.697957 4.301980 3.903974 3.943735 2.979329 9 C 4.132602 3.903974 4.002102 4.201892 3.259230 10 C 3.631817 3.943735 4.201892 4.892515 4.309472 11 O 2.411954 2.979329 3.259230 4.309472 4.153421 12 C 1.520576 2.433250 3.301227 4.413022 4.452542 13 H 2.132322 2.589348 3.645130 4.444914 4.265850 14 H 2.160180 3.365670 4.269360 5.471861 5.556284 15 H 3.964909 4.436533 4.973809 5.670485 5.067833 16 H 4.431692 4.801138 4.834074 5.542911 4.945569 17 H 3.614872 3.148500 3.435264 3.505124 2.599595 18 H 5.079171 4.862090 5.048806 5.099993 3.993448 19 H 5.794863 4.985549 4.664930 4.009740 2.616518 20 H 6.401876 5.698992 4.994973 4.474375 3.340502 21 H 6.059590 4.947864 4.041851 2.929619 2.075751 22 H 4.919994 4.058633 2.940265 2.476854 2.086072 23 H 3.891612 2.481471 2.143654 1.095260 2.030248 24 H 4.528342 3.311743 2.160230 1.100410 2.083143 25 H 2.780848 2.077321 1.104372 2.158723 3.373351 26 H 2.599745 2.082547 1.097232 2.163099 2.619943 27 H 1.098163 2.033606 3.227879 4.394186 4.982675 28 H 1.099581 2.087560 2.491371 3.981260 4.662551 6 7 8 9 10 6 C 0.000000 7 C 1.520576 0.000000 8 O 2.433250 1.418500 0.000000 9 C 3.301227 2.399884 1.421587 0.000000 10 C 4.413022 3.688859 2.380928 1.523437 0.000000 11 O 4.452542 4.199686 3.000428 2.451792 1.422060 12 C 5.141401 5.072896 4.068146 3.213614 2.389684 13 H 5.092418 4.919994 4.058633 2.940265 2.476854 14 H 6.209171 6.059590 4.947864 4.041851 2.929619 15 H 5.322392 4.528342 3.311743 2.160230 1.100410 16 H 4.754428 3.891612 2.481471 2.143654 1.095260 17 H 3.091460 2.599745 2.082547 1.097232 2.163099 18 H 3.964331 2.780848 2.077321 1.104372 2.158723 19 H 2.161054 1.099581 2.087560 2.491371 3.981260 20 H 2.140079 1.098163 2.033606 3.227879 4.394186 21 H 1.103984 2.160180 3.365670 4.269360 5.471861 22 H 1.099088 2.132322 2.589348 3.645130 4.444914 23 H 3.250774 4.431692 4.801138 4.834074 5.542911 24 H 2.507211 3.964909 4.436533 4.973809 5.670485 25 H 4.025264 5.079171 4.862090 5.048806 5.099993 26 H 2.942180 3.614872 3.148500 3.435264 3.505124 27 H 5.999801 6.401876 5.698992 4.994973 4.474375 28 H 5.339189 5.794863 4.985549 4.664930 4.009740 11 12 13 14 15 11 O 0.000000 12 C 1.420328 0.000000 13 H 2.086072 1.099088 0.000000 14 H 2.075751 1.103984 1.780396 0.000000 15 H 2.083143 2.507211 2.336260 2.750827 0.000000 16 H 2.030248 3.250774 3.519693 3.623455 1.775912 17 H 2.619943 2.942180 2.455791 3.906207 2.627626 18 H 3.373351 4.025264 3.565156 4.728198 2.372500 19 H 4.662551 5.339189 4.957630 6.321821 4.611892 20 H 4.982675 5.999801 5.917896 6.939472 5.254671 21 H 5.556284 6.209171 6.108149 7.287741 6.354958 22 H 4.265850 5.092418 5.277067 6.108149 5.464665 23 H 4.945569 4.754428 4.635794 5.777653 6.180469 24 H 5.067833 5.322392 5.464665 6.354958 6.541706 25 H 3.993448 3.964331 4.462628 4.785540 5.871104 26 H 2.599595 3.091460 3.590174 4.036543 4.414644 27 H 3.340502 2.140079 2.502553 2.399973 4.598472 28 H 2.616518 2.161054 3.050526 2.559347 4.481908 16 17 18 19 20 16 H 0.000000 17 H 3.043385 0.000000 18 H 2.596222 1.786291 0.000000 19 H 4.338305 2.503917 2.521370 0.000000 20 H 4.350695 3.628014 3.441280 1.776081 0.000000 21 H 5.777653 4.036543 4.785540 2.559347 2.399973 22 H 4.635794 3.590174 4.462628 3.050526 2.502553 23 H 6.317454 3.960992 5.649461 4.592854 5.327956 24 H 6.180469 4.414644 5.871104 4.481908 4.598472 25 H 5.649461 4.528507 6.115827 5.683701 5.849770 26 H 3.960992 3.161185 4.528507 4.322851 4.381165 27 H 5.327956 4.381165 5.849770 6.645764 7.397371 28 H 4.592854 4.322851 5.683701 6.318242 6.645764 21 22 23 24 25 21 H 0.000000 22 H 1.780396 0.000000 23 H 3.623455 3.519693 0.000000 24 H 2.750827 2.336260 1.775912 0.000000 25 H 4.728198 3.565156 2.596222 2.372500 0.000000 26 H 3.906207 2.455791 3.043385 2.627626 1.786291 27 H 6.939472 5.917896 4.350695 5.254671 3.441280 28 H 6.321821 4.957630 4.338305 4.611892 2.521370 26 27 28 26 H 0.000000 27 H 3.628014 0.000000 28 H 2.503917 1.776081 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878082 1.928598 -1.710028 2 8 0 -0.878615 1.941589 -0.291588 3 6 0 0.405842 1.933566 0.317521 4 6 0 0.217231 1.641436 1.800742 5 8 0 -0.052427 0.269180 2.058524 6 6 0 1.104840 -0.529231 2.260032 7 6 0 0.878082 -1.928598 1.710028 8 8 0 0.878615 -1.941589 0.291588 9 6 0 -0.405842 -1.933566 -0.317521 10 6 0 -0.217231 -1.641436 -1.800742 11 8 0 0.052427 -0.269180 -2.058524 12 6 0 -1.104840 0.529231 -2.260032 13 1 0 -1.976425 0.101247 -1.745093 14 1 0 -1.342189 0.585182 -3.336747 15 1 0 -1.102811 -1.975913 -2.361790 16 1 0 0.646862 -2.207552 -2.164680 17 1 0 -1.050732 -1.172512 0.139460 18 1 0 -0.888157 -2.919544 -0.195632 19 1 0 -0.055131 -2.346744 2.114189 20 1 0 1.705088 -2.571549 2.039629 21 1 0 1.342189 -0.585182 3.336747 22 1 0 1.976425 -0.101247 1.745093 23 1 0 -0.646862 2.207552 2.164680 24 1 0 1.102811 1.975913 2.361790 25 1 0 0.888157 2.919544 0.195632 26 1 0 1.050732 1.172512 -0.139460 27 1 0 -1.705088 2.571549 -2.039629 28 1 0 0.055131 2.346744 -2.114189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0836423 0.8513545 0.5196133 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.3733401417 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.09D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000059 0.000147 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -615.313599263 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000102762 0.000075906 0.000054604 2 8 -0.000022350 -0.000026252 -0.000052941 3 6 0.000049911 0.000001929 0.000006553 4 6 -0.000074803 -0.000062792 0.000044416 5 8 0.000021708 0.000026703 -0.000038026 6 6 0.000050007 0.000073847 0.000037358 7 6 -0.000102762 -0.000075906 -0.000054604 8 8 0.000022350 0.000026252 0.000052941 9 6 -0.000049911 -0.000001929 -0.000006553 10 6 0.000074803 0.000062792 -0.000044416 11 8 -0.000021708 -0.000026703 0.000038026 12 6 -0.000050007 -0.000073847 -0.000037358 13 1 0.000023943 0.000033157 0.000009330 14 1 0.000004912 -0.000016237 -0.000014696 15 1 -0.000030829 -0.000021400 -0.000019532 16 1 -0.000029828 -0.000002885 0.000024902 17 1 0.000004568 0.000001295 0.000019252 18 1 -0.000012537 -0.000001094 0.000011029 19 1 0.000026351 0.000031661 -0.000004003 20 1 0.000000323 -0.000009208 0.000011299 21 1 -0.000004912 0.000016237 0.000014696 22 1 -0.000023943 -0.000033157 -0.000009330 23 1 0.000029828 0.000002885 -0.000024902 24 1 0.000030829 0.000021400 0.000019532 25 1 0.000012537 0.000001094 -0.000011029 26 1 -0.000004568 -0.000001295 -0.000019252 27 1 -0.000000323 0.000009208 -0.000011299 28 1 -0.000026351 -0.000031661 0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102762 RMS 0.000036999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054900 RMS 0.000017024 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.68D-07 DEPred=-1.09D-07 R= 8.84D+00 Trust test= 8.84D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00108 0.00531 0.00686 0.00718 0.00741 Eigenvalues --- 0.01434 0.02778 0.03125 0.03226 0.03448 Eigenvalues --- 0.04269 0.04852 0.05052 0.05147 0.05567 Eigenvalues --- 0.05712 0.05889 0.05952 0.05971 0.05986 Eigenvalues --- 0.06038 0.06272 0.07309 0.07876 0.08058 Eigenvalues --- 0.09180 0.09951 0.11077 0.11167 0.11252 Eigenvalues --- 0.11328 0.11382 0.11592 0.11672 0.11686 Eigenvalues --- 0.11816 0.13887 0.14029 0.14092 0.14403 Eigenvalues --- 0.14506 0.15170 0.15788 0.21665 0.22002 Eigenvalues --- 0.22221 0.23305 0.24069 0.24456 0.24959 Eigenvalues --- 0.29661 0.29983 0.30081 0.31026 0.33197 Eigenvalues --- 0.33228 0.33247 0.33335 0.33609 0.33663 Eigenvalues --- 0.33765 0.33797 0.33806 0.33866 0.33893 Eigenvalues --- 0.33981 0.34029 0.34164 0.34229 0.37857 Eigenvalues --- 0.39070 0.41491 0.41970 0.42299 0.42342 Eigenvalues --- 0.42608 0.43081 0.46106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.94545803D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.93665 -1.36957 -0.08363 0.85349 -0.33695 Iteration 1 RMS(Cart)= 0.00199074 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 7.23D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68058 -0.00004 -0.00016 0.00001 -0.00015 2.68043 R2 2.87347 0.00005 0.00031 -0.00005 0.00026 2.87373 R3 2.07523 0.00001 0.00008 -0.00005 0.00003 2.07526 R4 2.07791 -0.00005 -0.00019 0.00005 -0.00014 2.07777 R5 2.68641 0.00002 0.00013 0.00000 0.00013 2.68654 R6 2.87888 0.00002 0.00010 0.00004 0.00014 2.87901 R7 2.08696 0.00000 0.00006 -0.00006 0.00000 2.08696 R8 2.07347 0.00000 -0.00006 0.00001 -0.00004 2.07343 R9 2.68730 -0.00005 -0.00015 0.00000 -0.00014 2.68716 R10 2.06974 -0.00003 -0.00011 0.00003 -0.00008 2.06966 R11 2.07947 0.00004 0.00014 -0.00002 0.00012 2.07959 R12 2.68403 -0.00001 -0.00011 0.00005 -0.00006 2.68397 R13 2.87347 0.00005 0.00031 -0.00005 0.00026 2.87373 R14 2.08623 0.00001 0.00004 0.00000 0.00004 2.08627 R15 2.07697 -0.00002 -0.00007 0.00002 -0.00005 2.07692 R16 2.68058 -0.00004 -0.00016 0.00001 -0.00015 2.68043 R17 2.07791 -0.00005 -0.00019 0.00005 -0.00014 2.07777 R18 2.07523 0.00001 0.00008 -0.00005 0.00003 2.07526 R19 2.68641 0.00002 0.00013 0.00000 0.00013 2.68654 R20 2.87888 0.00002 0.00010 0.00004 0.00014 2.87901 R21 2.07347 0.00000 -0.00006 0.00001 -0.00004 2.07343 R22 2.08696 0.00000 0.00006 -0.00006 0.00000 2.08696 R23 2.68730 -0.00005 -0.00015 0.00000 -0.00014 2.68716 R24 2.07947 0.00004 0.00014 -0.00002 0.00012 2.07959 R25 2.06974 -0.00003 -0.00011 0.00003 -0.00008 2.06966 R26 2.68403 -0.00001 -0.00011 0.00005 -0.00006 2.68397 R27 2.07697 -0.00002 -0.00007 0.00002 -0.00005 2.07692 R28 2.08623 0.00001 0.00004 0.00000 0.00004 2.08627 A1 1.94988 -0.00001 -0.00017 0.00000 -0.00017 1.94971 A2 1.86971 0.00000 -0.00009 -0.00004 -0.00013 1.86958 A3 1.94376 0.00001 0.00018 0.00008 0.00026 1.94402 A4 1.89436 -0.00001 -0.00015 0.00006 -0.00008 1.89427 A5 1.92152 0.00000 0.00012 -0.00009 0.00003 1.92155 A6 1.88197 0.00000 0.00011 -0.00002 0.00009 1.88206 A7 2.01314 0.00000 0.00021 0.00003 0.00024 2.01339 A8 1.88218 -0.00001 -0.00018 0.00000 -0.00019 1.88200 A9 1.92013 -0.00001 -0.00001 -0.00005 -0.00006 1.92008 A10 1.93533 -0.00001 -0.00007 -0.00005 -0.00012 1.93520 A11 1.90999 0.00000 0.00022 0.00003 0.00024 1.91023 A12 1.92330 0.00002 0.00004 0.00003 0.00007 1.92338 A13 1.89294 0.00000 0.00000 0.00005 0.00005 1.89299 A14 1.96601 0.00001 -0.00016 -0.00004 -0.00020 1.96582 A15 1.89872 -0.00002 -0.00010 -0.00008 -0.00018 1.89854 A16 1.91609 0.00000 0.00011 0.00003 0.00014 1.91623 A17 1.86392 0.00001 0.00013 0.00005 0.00018 1.86410 A18 1.93210 0.00000 0.00002 0.00007 0.00009 1.93219 A19 1.88430 0.00000 -0.00001 -0.00004 -0.00005 1.88425 A20 1.99727 -0.00001 -0.00014 0.00004 -0.00010 1.99717 A21 1.92250 -0.00003 -0.00033 -0.00007 -0.00040 1.92211 A22 1.91988 0.00000 0.00006 0.00004 0.00010 1.91998 A23 1.93989 0.00002 0.00005 0.00005 0.00010 1.93999 A24 1.91579 0.00002 0.00029 0.00008 0.00037 1.91616 A25 1.88300 -0.00001 -0.00028 -0.00008 -0.00036 1.88264 A26 1.88198 0.00000 0.00022 -0.00003 0.00019 1.88217 A27 1.94988 -0.00001 -0.00017 0.00000 -0.00017 1.94971 A28 1.92152 0.00000 0.00012 -0.00009 0.00003 1.92155 A29 1.89436 -0.00001 -0.00015 0.00006 -0.00008 1.89427 A30 1.94376 0.00001 0.00018 0.00008 0.00026 1.94402 A31 1.86971 0.00000 -0.00009 -0.00004 -0.00013 1.86958 A32 1.88197 0.00000 0.00011 -0.00002 0.00009 1.88206 A33 2.01314 0.00000 0.00021 0.00003 0.00024 2.01339 A34 1.88218 -0.00001 -0.00018 0.00000 -0.00019 1.88200 A35 1.93533 -0.00001 -0.00007 -0.00005 -0.00012 1.93520 A36 1.92013 -0.00001 -0.00001 -0.00005 -0.00006 1.92008 A37 1.92330 0.00002 0.00004 0.00003 0.00007 1.92338 A38 1.90999 0.00000 0.00022 0.00003 0.00024 1.91023 A39 1.89294 0.00000 0.00000 0.00005 0.00005 1.89299 A40 1.96601 0.00001 -0.00016 -0.00004 -0.00020 1.96582 A41 1.91609 0.00000 0.00011 0.00003 0.00014 1.91623 A42 1.89872 -0.00002 -0.00010 -0.00008 -0.00018 1.89854 A43 1.93210 0.00000 0.00002 0.00007 0.00009 1.93219 A44 1.86392 0.00001 0.00013 0.00005 0.00018 1.86410 A45 1.88430 0.00000 -0.00001 -0.00004 -0.00005 1.88425 A46 1.99727 -0.00001 -0.00014 0.00004 -0.00010 1.99717 A47 1.92250 -0.00003 -0.00033 -0.00007 -0.00040 1.92211 A48 1.88300 -0.00001 -0.00028 -0.00008 -0.00036 1.88264 A49 1.91579 0.00002 0.00029 0.00008 0.00037 1.91616 A50 1.93989 0.00002 0.00005 0.00005 0.00010 1.93999 A51 1.91988 0.00000 0.00006 0.00004 0.00010 1.91998 A52 1.88198 0.00000 0.00022 -0.00003 0.00019 1.88217 D1 1.72158 0.00002 -0.00125 0.00027 -0.00098 1.72060 D2 -2.48916 0.00001 -0.00159 0.00032 -0.00126 -2.49043 D3 -0.43518 0.00002 -0.00141 0.00032 -0.00109 -0.43627 D4 -1.26339 0.00000 -0.00083 -0.00037 -0.00120 -1.26459 D5 0.85690 -0.00001 -0.00115 -0.00040 -0.00154 0.85536 D6 2.90330 0.00000 -0.00088 -0.00043 -0.00131 2.90198 D7 2.96207 0.00000 -0.00053 -0.00036 -0.00089 2.96118 D8 -1.20083 0.00000 -0.00084 -0.00039 -0.00123 -1.20206 D9 0.84557 0.00001 -0.00058 -0.00042 -0.00100 0.84457 D10 0.90589 0.00000 -0.00064 -0.00033 -0.00097 0.90492 D11 3.02617 0.00000 -0.00095 -0.00035 -0.00131 3.02487 D12 -1.21062 0.00001 -0.00069 -0.00039 -0.00108 -1.21169 D13 -2.92780 -0.00001 0.00276 0.00045 0.00322 -2.92458 D14 1.27336 0.00000 0.00262 0.00045 0.00307 1.27642 D15 -0.82064 0.00001 0.00266 0.00045 0.00312 -0.81752 D16 1.33391 0.00001 0.00093 -0.00015 0.00077 1.33468 D17 -0.72914 0.00000 0.00092 -0.00014 0.00078 -0.72836 D18 -2.78759 0.00001 0.00092 -0.00007 0.00086 -2.78674 D19 -2.86082 0.00000 0.00093 -0.00020 0.00073 -2.86008 D20 1.35932 -0.00001 0.00092 -0.00018 0.00074 1.36006 D21 -0.69913 0.00000 0.00093 -0.00011 0.00082 -0.69831 D22 -0.78077 0.00001 0.00109 -0.00010 0.00099 -0.77978 D23 -2.84382 0.00000 0.00109 -0.00008 0.00100 -2.84282 D24 1.38091 0.00001 0.00109 -0.00001 0.00108 1.38199 D25 1.55388 0.00000 0.00052 -0.00004 0.00048 1.55436 D26 -2.64593 -0.00001 0.00039 -0.00012 0.00027 -2.64566 D27 -0.59892 0.00000 0.00047 -0.00010 0.00037 -0.59855 D28 -2.54752 -0.00001 -0.00320 -0.00054 -0.00374 -2.55126 D29 1.62160 -0.00001 -0.00339 -0.00062 -0.00401 1.61759 D30 -0.46147 -0.00003 -0.00373 -0.00065 -0.00438 -0.46585 D31 1.26339 0.00000 0.00083 0.00037 0.00120 1.26459 D32 -0.90589 0.00000 0.00064 0.00033 0.00097 -0.90492 D33 -2.96207 0.00000 0.00053 0.00036 0.00089 -2.96118 D34 -2.90330 0.00000 0.00088 0.00043 0.00131 -2.90198 D35 1.21062 -0.00001 0.00069 0.00039 0.00108 1.21169 D36 -0.84557 -0.00001 0.00058 0.00042 0.00100 -0.84457 D37 -0.85690 0.00001 0.00115 0.00040 0.00154 -0.85536 D38 -3.02617 0.00000 0.00095 0.00035 0.00131 -3.02487 D39 1.20083 0.00000 0.00084 0.00039 0.00123 1.20206 D40 -1.72158 -0.00002 0.00125 -0.00027 0.00098 -1.72060 D41 0.43518 -0.00002 0.00141 -0.00032 0.00109 0.43627 D42 2.48916 -0.00001 0.00159 -0.00032 0.00126 2.49043 D43 2.92780 0.00001 -0.00276 -0.00045 -0.00322 2.92458 D44 0.82064 -0.00001 -0.00266 -0.00045 -0.00312 0.81752 D45 -1.27336 0.00000 -0.00262 -0.00045 -0.00307 -1.27642 D46 -1.33391 -0.00001 -0.00093 0.00015 -0.00077 -1.33468 D47 2.78759 -0.00001 -0.00092 0.00007 -0.00086 2.78674 D48 0.72914 0.00000 -0.00092 0.00014 -0.00078 0.72836 D49 0.78077 -0.00001 -0.00109 0.00010 -0.00099 0.77978 D50 -1.38091 -0.00001 -0.00109 0.00001 -0.00108 -1.38199 D51 2.84382 0.00000 -0.00109 0.00008 -0.00100 2.84282 D52 2.86082 0.00000 -0.00093 0.00020 -0.00073 2.86008 D53 0.69913 0.00000 -0.00093 0.00011 -0.00082 0.69831 D54 -1.35932 0.00001 -0.00092 0.00018 -0.00074 -1.36006 D55 -1.55388 0.00000 -0.00052 0.00004 -0.00048 -1.55436 D56 0.59892 0.00000 -0.00047 0.00010 -0.00037 0.59855 D57 2.64593 0.00001 -0.00039 0.00012 -0.00027 2.64566 D58 2.54752 0.00001 0.00320 0.00054 0.00374 2.55126 D59 0.46147 0.00003 0.00373 0.00065 0.00438 0.46585 D60 -1.62160 0.00001 0.00339 0.00062 0.00401 -1.61759 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007686 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-1.427536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001955 0.005144 -0.001913 2 8 0 0.001218 0.020370 1.416428 3 6 0 1.285477 0.011252 2.026097 4 6 0 1.095884 -0.282837 3.508880 5 8 0 0.826744 -1.655529 3.764459 6 6 0 1.984293 -2.453385 3.966316 7 6 0 1.756716 -3.853691 3.418673 8 8 0 1.757453 -3.868917 2.000332 9 6 0 0.473194 -3.859800 1.390664 10 6 0 0.662787 -3.565710 -0.092119 11 8 0 0.931926 -2.193018 -0.347699 12 6 0 -0.225622 -1.395162 -0.549556 13 1 0 -1.096581 -1.821973 -0.032646 14 1 0 -0.464170 -1.341247 -1.626133 15 1 0 -0.222151 -3.899976 -0.654429 16 1 0 1.527435 -4.130986 -0.455919 17 1 0 -0.171576 -3.099123 1.848389 18 1 0 -0.009405 -4.845806 1.511204 19 1 0 0.823386 -4.270650 3.823589 20 1 0 2.583500 -4.496439 3.749274 21 1 0 2.222841 -2.507300 5.042894 22 1 0 2.855251 -2.026575 3.449406 23 1 0 0.231236 0.282438 3.872680 24 1 0 1.980822 0.051428 4.071189 25 1 0 1.768076 0.997259 1.905556 26 1 0 1.930247 -0.749424 1.568372 27 1 0 -0.824829 0.647892 -0.332513 28 1 0 0.935285 0.422103 -0.406829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418423 0.000000 3 C 2.400060 1.421654 0.000000 4 C 3.688533 2.380878 1.523509 0.000000 5 O 4.198055 3.000563 2.451632 1.421985 0.000000 6 C 5.071574 4.068658 3.213601 2.389518 1.420295 7 C 5.447036 4.700968 4.135108 3.632607 2.411707 8 O 4.700968 4.307187 3.908854 3.946309 2.979504 9 C 4.135108 3.908854 4.006073 4.203480 3.258636 10 C 3.632607 3.946309 4.203480 4.892036 4.306840 11 O 2.411707 2.979504 3.258636 4.306840 4.148469 12 C 1.520711 2.433162 3.300819 4.410730 4.448144 13 H 2.132154 2.588282 3.643259 4.440523 4.259681 14 H 2.160586 3.365675 4.269579 5.470133 5.551911 15 H 3.965597 4.439308 4.975527 5.670454 5.065994 16 H 4.431792 4.802997 4.834985 5.542031 4.942716 17 H 3.618038 3.153995 3.439334 3.506444 2.598448 18 H 5.081473 4.867110 5.053004 5.102260 3.994267 19 H 5.795828 4.988310 4.666819 4.009483 2.615792 20 H 6.403126 5.701922 4.997348 4.474956 3.340238 21 H 6.057621 4.947320 4.040151 2.927706 2.075811 22 H 4.917396 4.058138 2.939853 2.477807 2.086091 23 H 3.891263 2.480879 2.143557 1.095219 2.030286 24 H 4.528600 3.311730 2.160445 1.100473 2.083191 25 H 2.782429 2.077341 1.104374 2.158966 3.373264 26 H 2.598745 2.082504 1.097210 2.163200 2.619455 27 H 1.098178 2.033454 3.228273 4.394507 4.981829 28 H 1.099508 2.087615 2.492099 3.981897 4.661328 6 7 8 9 10 6 C 0.000000 7 C 1.520711 0.000000 8 O 2.433162 1.418423 0.000000 9 C 3.300819 2.400060 1.421654 0.000000 10 C 4.410730 3.688533 2.380878 1.523509 0.000000 11 O 4.448144 4.198055 3.000563 2.451632 1.421985 12 C 5.137767 5.071574 4.068658 3.213601 2.389518 13 H 5.087451 4.917396 4.058138 2.939853 2.477807 14 H 6.205425 6.057621 4.947320 4.040151 2.927706 15 H 5.320931 4.528600 3.311730 2.160445 1.100473 16 H 4.751761 3.891263 2.480879 2.143557 1.095219 17 H 3.090366 2.598745 2.082504 1.097210 2.163200 18 H 3.965613 2.782429 2.077341 1.104374 2.158966 19 H 2.161141 1.099508 2.087615 2.492099 3.981897 20 H 2.140147 1.098178 2.033454 3.228273 4.394507 21 H 1.104007 2.160586 3.365675 4.269579 5.470133 22 H 1.099060 2.132154 2.588282 3.643259 4.440523 23 H 3.250647 4.431792 4.802997 4.834985 5.542031 24 H 2.507010 3.965597 4.439308 4.975527 5.670454 25 H 4.024975 5.081473 4.867110 5.053004 5.102260 26 H 2.942200 3.618038 3.153995 3.439334 3.506444 27 H 5.999085 6.403126 5.701922 4.997348 4.474956 28 H 5.337906 5.795828 4.988310 4.666819 4.009483 11 12 13 14 15 11 O 0.000000 12 C 1.420295 0.000000 13 H 2.086091 1.099060 0.000000 14 H 2.075811 1.104007 1.780518 0.000000 15 H 2.083191 2.507010 2.338661 2.747703 0.000000 16 H 2.030286 3.250647 3.520818 3.621951 1.775901 17 H 2.619455 2.942200 2.454595 3.904874 2.628311 18 H 3.373264 4.024975 3.564967 4.725636 2.372725 19 H 4.661328 5.337906 4.955082 6.319705 4.613371 20 H 4.981829 5.999085 5.915968 6.938193 5.255478 21 H 5.551911 6.205425 6.103223 7.283929 6.354291 22 H 4.259681 5.087451 5.271008 6.103223 5.460907 23 H 4.942716 4.751761 4.630681 5.775542 6.180037 24 H 5.065994 5.320931 5.460907 6.354291 6.542030 25 H 3.994267 3.965613 4.462169 4.787939 5.873452 26 H 2.598448 3.090366 3.588217 4.035882 4.415839 27 H 3.340238 2.140147 2.502799 2.400042 4.598907 28 H 2.615792 2.161141 3.050306 2.560192 4.481220 16 17 18 19 20 16 H 0.000000 17 H 3.043224 0.000000 18 H 2.596618 1.786308 0.000000 19 H 4.339284 2.502767 2.524177 0.000000 20 H 4.351147 3.627161 3.442989 1.776093 0.000000 21 H 5.775542 4.035882 4.787939 2.560192 2.400042 22 H 4.630681 3.588217 4.462169 3.050306 2.502799 23 H 6.316266 3.961688 5.650962 4.591696 5.327856 24 H 6.180037 4.415839 5.873452 4.481220 4.598907 25 H 5.650962 4.532755 6.120161 5.685258 5.851917 26 H 3.961688 3.164989 4.532755 4.325526 4.384426 27 H 5.327856 4.384426 5.851917 6.646943 7.398772 28 H 4.591696 4.325526 5.685258 6.319089 6.646943 21 22 23 24 25 21 H 0.000000 22 H 1.780518 0.000000 23 H 3.621951 3.520818 0.000000 24 H 2.747703 2.338661 1.775901 0.000000 25 H 4.725636 3.564967 2.596618 2.372725 0.000000 26 H 3.904874 2.454595 3.043224 2.628311 1.786308 27 H 6.938193 5.915968 4.351147 5.255478 3.442989 28 H 6.319705 4.955082 4.339284 4.613371 2.524177 26 27 28 26 H 0.000000 27 H 3.627161 0.000000 28 H 2.502767 1.776093 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877380 1.929417 -1.710293 2 8 0 -0.878118 1.944643 -0.291952 3 6 0 0.406142 1.935526 0.317717 4 6 0 0.216549 1.641436 1.800499 5 8 0 -0.052591 0.268744 2.056079 6 6 0 1.104957 -0.529111 2.257936 7 6 0 0.877380 -1.929417 1.710293 8 8 0 0.878118 -1.944643 0.291952 9 6 0 -0.406142 -1.935526 -0.317717 10 6 0 -0.216549 -1.641436 -1.800499 11 8 0 0.052591 -0.268744 -2.056079 12 6 0 -1.104957 0.529111 -2.257936 13 1 0 -1.975916 0.102301 -1.741026 14 1 0 -1.343505 0.583026 -3.334513 15 1 0 -1.101487 -1.975702 -2.362809 16 1 0 0.648099 -2.206712 -2.164300 17 1 0 -1.050911 -1.174849 0.140008 18 1 0 -0.888741 -2.921533 -0.197176 19 1 0 -0.055950 -2.346377 2.115209 20 1 0 1.704165 -2.572165 2.040893 21 1 0 1.343505 -0.583026 3.334513 22 1 0 1.975916 -0.102301 1.741026 23 1 0 -0.648099 2.206712 2.164300 24 1 0 1.101487 1.975702 2.362809 25 1 0 0.888741 2.921533 0.197176 26 1 0 1.050911 1.174849 -0.140008 27 1 0 -1.704165 2.572165 -2.040893 28 1 0 0.055950 2.346377 -2.115209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0829866 0.8517307 0.5195969 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.3620955759 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.10D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000016 0.000087 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -615.313599596 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004913 0.000012026 -0.000003831 2 8 0.000007464 -0.000016661 -0.000007990 3 6 0.000013710 0.000011614 -0.000006460 4 6 0.000003562 -0.000018025 0.000004950 5 8 -0.000005582 0.000013217 -0.000008990 6 6 0.000004952 0.000000867 0.000005429 7 6 -0.000004913 -0.000012026 0.000003831 8 8 -0.000007464 0.000016661 0.000007990 9 6 -0.000013710 -0.000011614 0.000006460 10 6 -0.000003562 0.000018025 -0.000004950 11 8 0.000005582 -0.000013217 0.000008990 12 6 -0.000004952 -0.000000867 -0.000005429 13 1 0.000003341 0.000002590 0.000000997 14 1 0.000004659 -0.000006503 -0.000000314 15 1 -0.000007928 -0.000000283 0.000001102 16 1 -0.000006693 -0.000007489 0.000006956 17 1 -0.000004906 0.000006797 0.000003461 18 1 -0.000011615 0.000005542 0.000002286 19 1 -0.000013453 0.000011175 0.000003698 20 1 -0.000017333 -0.000009030 0.000010537 21 1 -0.000004659 0.000006503 0.000000314 22 1 -0.000003341 -0.000002590 -0.000000997 23 1 0.000006693 0.000007489 -0.000006956 24 1 0.000007928 0.000000283 -0.000001102 25 1 0.000011615 -0.000005542 -0.000002286 26 1 0.000004906 -0.000006797 -0.000003461 27 1 0.000017333 0.000009030 -0.000010537 28 1 0.000013453 -0.000011175 -0.000003698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018025 RMS 0.000008467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019302 RMS 0.000004689 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.33D-07 DEPred=-1.43D-07 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.44D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00531 0.00671 0.00691 0.00741 Eigenvalues --- 0.01434 0.02712 0.02778 0.03199 0.03225 Eigenvalues --- 0.04242 0.04852 0.05054 0.05140 0.05568 Eigenvalues --- 0.05650 0.05861 0.05891 0.05970 0.05981 Eigenvalues --- 0.06039 0.06089 0.07310 0.07404 0.08062 Eigenvalues --- 0.09139 0.09938 0.11077 0.11127 0.11167 Eigenvalues --- 0.11325 0.11398 0.11562 0.11591 0.11682 Eigenvalues --- 0.11684 0.13886 0.13936 0.14028 0.14402 Eigenvalues --- 0.14503 0.14789 0.15649 0.21669 0.21889 Eigenvalues --- 0.22002 0.23297 0.23533 0.24456 0.24961 Eigenvalues --- 0.29662 0.29808 0.29982 0.30252 0.33197 Eigenvalues --- 0.33209 0.33247 0.33249 0.33609 0.33655 Eigenvalues --- 0.33765 0.33790 0.33806 0.33866 0.33891 Eigenvalues --- 0.33981 0.34014 0.34073 0.34229 0.35879 Eigenvalues --- 0.39068 0.41019 0.41492 0.41969 0.42336 Eigenvalues --- 0.42342 0.42743 0.43551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.40646413D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33356 -0.39958 -0.13274 0.38725 -0.18850 Iteration 1 RMS(Cart)= 0.00035997 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 7.48D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68043 0.00000 -0.00003 0.00000 -0.00002 2.68041 R2 2.87373 0.00000 0.00005 -0.00003 0.00002 2.87374 R3 2.07526 0.00000 -0.00001 0.00001 0.00001 2.07526 R4 2.07777 0.00000 -0.00001 -0.00001 -0.00002 2.07775 R5 2.68654 0.00000 0.00003 0.00000 0.00003 2.68656 R6 2.87901 0.00000 0.00003 0.00000 0.00003 2.87904 R7 2.08696 0.00000 -0.00002 0.00001 -0.00001 2.08695 R8 2.07343 0.00000 0.00000 0.00001 0.00000 2.07343 R9 2.68716 -0.00002 -0.00007 -0.00001 -0.00008 2.68709 R10 2.06966 0.00000 0.00000 -0.00001 -0.00001 2.06966 R11 2.07959 0.00000 0.00001 0.00001 0.00002 2.07961 R12 2.68397 0.00000 -0.00001 0.00000 -0.00001 2.68396 R13 2.87373 0.00000 0.00005 -0.00003 0.00002 2.87374 R14 2.08627 0.00000 -0.00001 0.00000 0.00000 2.08627 R15 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 R16 2.68043 0.00000 -0.00003 0.00000 -0.00002 2.68041 R17 2.07777 0.00000 -0.00001 -0.00001 -0.00002 2.07775 R18 2.07526 0.00000 -0.00001 0.00001 0.00001 2.07526 R19 2.68654 0.00000 0.00003 0.00000 0.00003 2.68656 R20 2.87901 0.00000 0.00003 0.00000 0.00003 2.87904 R21 2.07343 0.00000 0.00000 0.00001 0.00000 2.07343 R22 2.08696 0.00000 -0.00002 0.00001 -0.00001 2.08695 R23 2.68716 -0.00002 -0.00007 -0.00001 -0.00008 2.68709 R24 2.07959 0.00000 0.00001 0.00001 0.00002 2.07961 R25 2.06966 0.00000 0.00000 -0.00001 -0.00001 2.06966 R26 2.68397 0.00000 -0.00001 0.00000 -0.00001 2.68396 R27 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 R28 2.08627 0.00000 -0.00001 0.00000 0.00000 2.08627 A1 1.94971 -0.00001 -0.00007 -0.00007 -0.00014 1.94957 A2 1.86958 0.00001 0.00001 0.00008 0.00008 1.86966 A3 1.94402 0.00000 0.00007 -0.00005 0.00001 1.94403 A4 1.89427 0.00001 0.00001 0.00009 0.00010 1.89437 A5 1.92155 0.00000 -0.00003 -0.00004 -0.00006 1.92149 A6 1.88206 0.00000 0.00002 0.00000 0.00002 1.88208 A7 2.01339 0.00000 0.00004 0.00000 0.00004 2.01343 A8 1.88200 0.00000 -0.00005 0.00000 -0.00005 1.88194 A9 1.92008 0.00000 -0.00001 0.00004 0.00003 1.92011 A10 1.93520 0.00000 -0.00004 0.00001 -0.00004 1.93517 A11 1.91023 0.00000 0.00005 -0.00003 0.00001 1.91025 A12 1.92338 0.00000 0.00004 -0.00002 0.00002 1.92340 A13 1.89299 0.00000 0.00002 0.00000 0.00002 1.89302 A14 1.96582 0.00001 -0.00002 0.00001 -0.00001 1.96581 A15 1.89854 0.00000 -0.00005 -0.00001 -0.00006 1.89848 A16 1.91623 0.00000 0.00002 0.00001 0.00003 1.91626 A17 1.86410 0.00000 0.00003 -0.00002 0.00001 1.86411 A18 1.93219 0.00000 0.00002 -0.00001 0.00002 1.93221 A19 1.88425 0.00000 -0.00001 0.00001 0.00000 1.88425 A20 1.99717 -0.00001 -0.00001 -0.00005 -0.00005 1.99711 A21 1.92211 -0.00001 -0.00011 -0.00005 -0.00016 1.92195 A22 1.91998 0.00000 0.00002 0.00000 0.00001 1.91999 A23 1.93999 0.00000 0.00003 -0.00003 0.00000 1.93999 A24 1.91616 0.00001 0.00009 0.00004 0.00013 1.91629 A25 1.88264 0.00001 -0.00006 0.00005 -0.00001 1.88263 A26 1.88217 0.00000 0.00004 0.00000 0.00004 1.88221 A27 1.94971 -0.00001 -0.00007 -0.00007 -0.00014 1.94957 A28 1.92155 0.00000 -0.00003 -0.00004 -0.00006 1.92149 A29 1.89427 0.00001 0.00001 0.00009 0.00010 1.89437 A30 1.94402 0.00000 0.00007 -0.00005 0.00001 1.94403 A31 1.86958 0.00001 0.00001 0.00008 0.00008 1.86966 A32 1.88206 0.00000 0.00002 0.00000 0.00002 1.88208 A33 2.01339 0.00000 0.00004 0.00000 0.00004 2.01343 A34 1.88200 0.00000 -0.00005 0.00000 -0.00005 1.88194 A35 1.93520 0.00000 -0.00004 0.00001 -0.00004 1.93517 A36 1.92008 0.00000 -0.00001 0.00004 0.00003 1.92011 A37 1.92338 0.00000 0.00004 -0.00002 0.00002 1.92340 A38 1.91023 0.00000 0.00005 -0.00003 0.00001 1.91025 A39 1.89299 0.00000 0.00002 0.00000 0.00002 1.89302 A40 1.96582 0.00001 -0.00002 0.00001 -0.00001 1.96581 A41 1.91623 0.00000 0.00002 0.00001 0.00003 1.91626 A42 1.89854 0.00000 -0.00005 -0.00001 -0.00006 1.89848 A43 1.93219 0.00000 0.00002 -0.00001 0.00002 1.93221 A44 1.86410 0.00000 0.00003 -0.00002 0.00001 1.86411 A45 1.88425 0.00000 -0.00001 0.00001 0.00000 1.88425 A46 1.99717 -0.00001 -0.00001 -0.00005 -0.00005 1.99711 A47 1.92211 -0.00001 -0.00011 -0.00005 -0.00016 1.92195 A48 1.88264 0.00001 -0.00006 0.00005 -0.00001 1.88263 A49 1.91616 0.00001 0.00009 0.00004 0.00013 1.91629 A50 1.93999 0.00000 0.00003 -0.00003 0.00000 1.93999 A51 1.91998 0.00000 0.00002 0.00000 0.00001 1.91999 A52 1.88217 0.00000 0.00004 0.00000 0.00004 1.88221 D1 1.72060 0.00000 0.00015 0.00000 0.00015 1.72074 D2 -2.49043 0.00001 0.00012 0.00012 0.00024 -2.49019 D3 -0.43627 0.00001 0.00019 0.00014 0.00032 -0.43595 D4 -1.26459 0.00000 -0.00025 -0.00003 -0.00028 -1.26487 D5 0.85536 0.00000 -0.00031 -0.00007 -0.00038 0.85498 D6 2.90198 0.00000 -0.00025 -0.00002 -0.00027 2.90171 D7 2.96118 0.00000 -0.00022 -0.00015 -0.00036 2.96082 D8 -1.20206 0.00000 -0.00028 -0.00018 -0.00046 -1.20252 D9 0.84457 0.00000 -0.00022 -0.00013 -0.00036 0.84421 D10 0.90492 0.00000 -0.00023 -0.00018 -0.00041 0.90451 D11 3.02487 0.00000 -0.00030 -0.00021 -0.00051 3.02436 D12 -1.21169 0.00000 -0.00024 -0.00017 -0.00040 -1.21209 D13 -2.92458 0.00000 0.00023 0.00014 0.00037 -2.92421 D14 1.27642 0.00000 0.00022 0.00015 0.00037 1.27679 D15 -0.81752 0.00000 0.00022 0.00012 0.00034 -0.81718 D16 1.33468 0.00000 0.00001 -0.00004 -0.00003 1.33465 D17 -0.72836 0.00000 0.00002 -0.00002 0.00000 -0.72836 D18 -2.78674 0.00000 0.00004 -0.00003 0.00002 -2.78672 D19 -2.86008 0.00000 -0.00001 0.00000 -0.00001 -2.86010 D20 1.36006 0.00000 0.00000 0.00002 0.00001 1.36007 D21 -0.69831 0.00000 0.00002 0.00001 0.00003 -0.69828 D22 -0.77978 0.00000 0.00007 -0.00003 0.00004 -0.77974 D23 -2.84282 0.00000 0.00008 -0.00001 0.00006 -2.84275 D24 1.38199 0.00000 0.00010 -0.00002 0.00008 1.38207 D25 1.55436 0.00000 -0.00008 0.00011 0.00003 1.55438 D26 -2.64566 0.00000 -0.00014 0.00010 -0.00004 -2.64570 D27 -0.59855 0.00000 -0.00011 0.00009 -0.00002 -0.59858 D28 -2.55126 0.00000 -0.00039 -0.00022 -0.00061 -2.55186 D29 1.61759 0.00000 -0.00044 -0.00023 -0.00067 1.61692 D30 -0.46585 0.00000 -0.00052 -0.00020 -0.00072 -0.46657 D31 1.26459 0.00000 0.00025 0.00003 0.00028 1.26487 D32 -0.90492 0.00000 0.00023 0.00018 0.00041 -0.90451 D33 -2.96118 0.00000 0.00022 0.00015 0.00036 -2.96082 D34 -2.90198 0.00000 0.00025 0.00002 0.00027 -2.90171 D35 1.21169 0.00000 0.00024 0.00017 0.00040 1.21209 D36 -0.84457 0.00000 0.00022 0.00013 0.00036 -0.84421 D37 -0.85536 0.00000 0.00031 0.00007 0.00038 -0.85498 D38 -3.02487 0.00000 0.00030 0.00021 0.00051 -3.02436 D39 1.20206 0.00000 0.00028 0.00018 0.00046 1.20252 D40 -1.72060 0.00000 -0.00015 0.00000 -0.00015 -1.72074 D41 0.43627 -0.00001 -0.00019 -0.00014 -0.00032 0.43595 D42 2.49043 -0.00001 -0.00012 -0.00012 -0.00024 2.49019 D43 2.92458 0.00000 -0.00023 -0.00014 -0.00037 2.92421 D44 0.81752 0.00000 -0.00022 -0.00012 -0.00034 0.81718 D45 -1.27642 0.00000 -0.00022 -0.00015 -0.00037 -1.27679 D46 -1.33468 0.00000 -0.00001 0.00004 0.00003 -1.33465 D47 2.78674 0.00000 -0.00004 0.00003 -0.00002 2.78672 D48 0.72836 0.00000 -0.00002 0.00002 0.00000 0.72836 D49 0.77978 0.00000 -0.00007 0.00003 -0.00004 0.77974 D50 -1.38199 0.00000 -0.00010 0.00002 -0.00008 -1.38207 D51 2.84282 0.00000 -0.00008 0.00001 -0.00006 2.84275 D52 2.86008 0.00000 0.00001 0.00000 0.00001 2.86010 D53 0.69831 0.00000 -0.00002 -0.00001 -0.00003 0.69828 D54 -1.36006 0.00000 0.00000 -0.00002 -0.00001 -1.36007 D55 -1.55436 0.00000 0.00008 -0.00011 -0.00003 -1.55438 D56 0.59855 0.00000 0.00011 -0.00009 0.00002 0.59858 D57 2.64566 0.00000 0.00014 -0.00010 0.00004 2.64570 D58 2.55126 0.00000 0.00039 0.00022 0.00061 2.55186 D59 0.46585 0.00000 0.00052 0.00020 0.00072 0.46657 D60 -1.61759 0.00000 0.00044 0.00023 0.00067 -1.61692 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.016807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4184 -DE/DX = 0.0 ! ! R2 R(1,12) 1.5207 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4217 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5235 -DE/DX = 0.0 ! ! R7 R(3,25) 1.1044 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,5) 1.422 -DE/DX = 0.0 ! ! R10 R(4,23) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1005 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4203 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5207 -DE/DX = 0.0 ! ! R14 R(6,21) 1.104 -DE/DX = 0.0 ! ! R15 R(6,22) 1.0991 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4184 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0995 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0982 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4217 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5235 -DE/DX = 0.0 ! ! R21 R(9,17) 1.0972 -DE/DX = 0.0 ! ! R22 R(9,18) 1.1044 -DE/DX = 0.0 ! ! R23 R(10,11) 1.422 -DE/DX = 0.0 ! ! R24 R(10,15) 1.1005 -DE/DX = 0.0 ! ! R25 R(10,16) 1.0952 -DE/DX = 0.0 ! ! R26 R(11,12) 1.4203 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0991 -DE/DX = 0.0 ! ! R28 R(12,14) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.71 -DE/DX = 0.0 ! ! A2 A(2,1,27) 107.1188 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.3842 -DE/DX = 0.0 ! ! A4 A(12,1,27) 108.5338 -DE/DX = 0.0 ! ! A5 A(12,1,28) 110.0969 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.8341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.8304 -DE/DX = 0.0 ! ! A9 A(2,3,25) 110.0124 -DE/DX = 0.0 ! ! A10 A(2,3,26) 110.8791 -DE/DX = 0.0 ! ! A11 A(4,3,25) 109.4483 -DE/DX = 0.0 ! ! A12 A(4,3,26) 110.2015 -DE/DX = 0.0 ! ! A13 A(25,3,26) 108.4604 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.633 -DE/DX = 0.0 ! ! A15 A(3,4,23) 108.7783 -DE/DX = 0.0 ! ! A16 A(3,4,24) 109.792 -DE/DX = 0.0 ! ! A17 A(5,4,23) 106.8048 -DE/DX = 0.0 ! ! A18 A(5,4,24) 110.7064 -DE/DX = 0.0 ! ! A19 A(23,4,24) 107.9597 -DE/DX = 0.0 ! ! A20 A(4,5,6) 114.4292 -DE/DX = 0.0 ! ! A21 A(5,6,7) 110.1285 -DE/DX = 0.0 ! ! A22 A(5,6,21) 110.0066 -DE/DX = 0.0 ! ! A23 A(5,6,22) 111.1531 -DE/DX = 0.0 ! ! A24 A(7,6,21) 109.7881 -DE/DX = 0.0 ! ! A25 A(7,6,22) 107.8673 -DE/DX = 0.0 ! ! A26 A(21,6,22) 107.8406 -DE/DX = 0.0 ! ! A27 A(6,7,8) 111.71 -DE/DX = 0.0 ! ! A28 A(6,7,19) 110.0969 -DE/DX = 0.0 ! ! A29 A(6,7,20) 108.5338 -DE/DX = 0.0 ! ! A30 A(8,7,19) 111.3842 -DE/DX = 0.0 ! ! A31 A(8,7,20) 107.1188 -DE/DX = 0.0 ! ! A32 A(19,7,20) 107.8341 -DE/DX = 0.0 ! ! A33 A(7,8,9) 115.3585 -DE/DX = 0.0 ! ! A34 A(8,9,10) 107.8304 -DE/DX = 0.0 ! ! A35 A(8,9,17) 110.8791 -DE/DX = 0.0 ! ! A36 A(8,9,18) 110.0124 -DE/DX = 0.0 ! ! A37 A(10,9,17) 110.2015 -DE/DX = 0.0 ! ! A38 A(10,9,18) 109.4483 -DE/DX = 0.0 ! ! A39 A(17,9,18) 108.4604 -DE/DX = 0.0 ! ! A40 A(9,10,11) 112.633 -DE/DX = 0.0 ! ! A41 A(9,10,15) 109.792 -DE/DX = 0.0 ! ! A42 A(9,10,16) 108.7783 -DE/DX = 0.0 ! ! A43 A(11,10,15) 110.7064 -DE/DX = 0.0 ! ! A44 A(11,10,16) 106.8048 -DE/DX = 0.0 ! ! A45 A(15,10,16) 107.9597 -DE/DX = 0.0 ! ! A46 A(10,11,12) 114.4292 -DE/DX = 0.0 ! ! A47 A(1,12,11) 110.1285 -DE/DX = 0.0 ! ! A48 A(1,12,13) 107.8673 -DE/DX = 0.0 ! ! A49 A(1,12,14) 109.7881 -DE/DX = 0.0 ! ! A50 A(11,12,13) 111.1531 -DE/DX = 0.0 ! ! A51 A(11,12,14) 110.0066 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.8406 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 98.5829 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -142.691 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -24.9965 -DE/DX = 0.0 ! ! D4 D(2,1,12,11) -72.4556 -DE/DX = 0.0 ! ! D5 D(2,1,12,13) 49.0083 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 166.2714 -DE/DX = 0.0 ! ! D7 D(27,1,12,11) 169.6633 -DE/DX = 0.0 ! ! D8 D(27,1,12,13) -68.8727 -DE/DX = 0.0 ! ! D9 D(27,1,12,14) 48.3903 -DE/DX = 0.0 ! ! D10 D(28,1,12,11) 51.8481 -DE/DX = 0.0 ! ! D11 D(28,1,12,13) 173.312 -DE/DX = 0.0 ! ! D12 D(28,1,12,14) -69.4249 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -167.5664 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 73.1336 -DE/DX = 0.0 ! ! D15 D(1,2,3,26) -46.8405 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 76.4714 -DE/DX = 0.0 ! ! D17 D(2,3,4,23) -41.7321 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -159.6682 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -163.8707 -DE/DX = 0.0 ! ! D20 D(25,3,4,23) 77.9258 -DE/DX = 0.0 ! ! D21 D(25,3,4,24) -40.0103 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) -44.678 -DE/DX = 0.0 ! ! D23 D(26,3,4,23) -162.8816 -DE/DX = 0.0 ! ! D24 D(26,3,4,24) 79.1823 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 89.0582 -DE/DX = 0.0 ! ! D26 D(23,4,5,6) -151.5853 -DE/DX = 0.0 ! ! D27 D(24,4,5,6) -34.2946 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -146.1762 -DE/DX = 0.0 ! ! D29 D(4,5,6,21) 92.6813 -DE/DX = 0.0 ! ! D30 D(4,5,6,22) -26.6912 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 72.4556 -DE/DX = 0.0 ! ! D32 D(5,6,7,19) -51.8481 -DE/DX = 0.0 ! ! D33 D(5,6,7,20) -169.6633 -DE/DX = 0.0 ! ! D34 D(21,6,7,8) -166.2714 -DE/DX = 0.0 ! ! D35 D(21,6,7,19) 69.4249 -DE/DX = 0.0 ! ! D36 D(21,6,7,20) -48.3903 -DE/DX = 0.0 ! ! D37 D(22,6,7,8) -49.0083 -DE/DX = 0.0 ! ! D38 D(22,6,7,19) -173.312 -DE/DX = 0.0 ! ! D39 D(22,6,7,20) 68.8727 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -98.5829 -DE/DX = 0.0 ! ! D41 D(19,7,8,9) 24.9965 -DE/DX = 0.0 ! ! D42 D(20,7,8,9) 142.691 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 167.5664 -DE/DX = 0.0 ! ! D44 D(7,8,9,17) 46.8405 -DE/DX = 0.0 ! ! D45 D(7,8,9,18) -73.1336 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) -76.4714 -DE/DX = 0.0 ! ! D47 D(8,9,10,15) 159.6682 -DE/DX = 0.0 ! ! D48 D(8,9,10,16) 41.7321 -DE/DX = 0.0 ! ! D49 D(17,9,10,11) 44.678 -DE/DX = 0.0 ! ! D50 D(17,9,10,15) -79.1823 -DE/DX = 0.0 ! ! D51 D(17,9,10,16) 162.8816 -DE/DX = 0.0 ! ! D52 D(18,9,10,11) 163.8707 -DE/DX = 0.0 ! ! D53 D(18,9,10,15) 40.0103 -DE/DX = 0.0 ! ! D54 D(18,9,10,16) -77.9258 -DE/DX = 0.0 ! ! D55 D(9,10,11,12) -89.0582 -DE/DX = 0.0 ! ! D56 D(15,10,11,12) 34.2946 -DE/DX = 0.0 ! ! D57 D(16,10,11,12) 151.5853 -DE/DX = 0.0 ! ! D58 D(10,11,12,1) 146.1762 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 26.6912 -DE/DX = 0.0 ! ! D60 D(10,11,12,14) -92.6813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001955 0.005144 -0.001913 2 8 0 0.001218 0.020370 1.416428 3 6 0 1.285477 0.011252 2.026097 4 6 0 1.095884 -0.282837 3.508880 5 8 0 0.826744 -1.655529 3.764459 6 6 0 1.984293 -2.453385 3.966316 7 6 0 1.756716 -3.853691 3.418673 8 8 0 1.757453 -3.868917 2.000332 9 6 0 0.473194 -3.859800 1.390664 10 6 0 0.662787 -3.565710 -0.092119 11 8 0 0.931926 -2.193018 -0.347699 12 6 0 -0.225622 -1.395162 -0.549556 13 1 0 -1.096581 -1.821973 -0.032646 14 1 0 -0.464170 -1.341247 -1.626133 15 1 0 -0.222151 -3.899976 -0.654429 16 1 0 1.527435 -4.130986 -0.455919 17 1 0 -0.171576 -3.099123 1.848389 18 1 0 -0.009405 -4.845806 1.511204 19 1 0 0.823386 -4.270650 3.823589 20 1 0 2.583500 -4.496439 3.749274 21 1 0 2.222841 -2.507300 5.042894 22 1 0 2.855251 -2.026575 3.449406 23 1 0 0.231236 0.282438 3.872680 24 1 0 1.980822 0.051428 4.071189 25 1 0 1.768076 0.997259 1.905556 26 1 0 1.930247 -0.749424 1.568372 27 1 0 -0.824829 0.647892 -0.332513 28 1 0 0.935285 0.422103 -0.406829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418423 0.000000 3 C 2.400060 1.421654 0.000000 4 C 3.688533 2.380878 1.523509 0.000000 5 O 4.198055 3.000563 2.451632 1.421985 0.000000 6 C 5.071574 4.068658 3.213601 2.389518 1.420295 7 C 5.447036 4.700968 4.135108 3.632607 2.411707 8 O 4.700968 4.307187 3.908854 3.946309 2.979504 9 C 4.135108 3.908854 4.006073 4.203480 3.258636 10 C 3.632607 3.946309 4.203480 4.892036 4.306840 11 O 2.411707 2.979504 3.258636 4.306840 4.148469 12 C 1.520711 2.433162 3.300819 4.410730 4.448144 13 H 2.132154 2.588282 3.643259 4.440523 4.259681 14 H 2.160586 3.365675 4.269579 5.470133 5.551911 15 H 3.965597 4.439308 4.975527 5.670454 5.065994 16 H 4.431792 4.802997 4.834985 5.542031 4.942716 17 H 3.618038 3.153995 3.439334 3.506444 2.598448 18 H 5.081473 4.867110 5.053004 5.102260 3.994267 19 H 5.795828 4.988310 4.666819 4.009483 2.615792 20 H 6.403126 5.701922 4.997348 4.474956 3.340238 21 H 6.057621 4.947320 4.040151 2.927706 2.075811 22 H 4.917396 4.058138 2.939853 2.477807 2.086091 23 H 3.891263 2.480879 2.143557 1.095219 2.030286 24 H 4.528600 3.311730 2.160445 1.100473 2.083191 25 H 2.782429 2.077341 1.104374 2.158966 3.373264 26 H 2.598745 2.082504 1.097210 2.163200 2.619455 27 H 1.098178 2.033454 3.228273 4.394507 4.981829 28 H 1.099508 2.087615 2.492099 3.981897 4.661328 6 7 8 9 10 6 C 0.000000 7 C 1.520711 0.000000 8 O 2.433162 1.418423 0.000000 9 C 3.300819 2.400060 1.421654 0.000000 10 C 4.410730 3.688533 2.380878 1.523509 0.000000 11 O 4.448144 4.198055 3.000563 2.451632 1.421985 12 C 5.137767 5.071574 4.068658 3.213601 2.389518 13 H 5.087451 4.917396 4.058138 2.939853 2.477807 14 H 6.205425 6.057621 4.947320 4.040151 2.927706 15 H 5.320931 4.528600 3.311730 2.160445 1.100473 16 H 4.751761 3.891263 2.480879 2.143557 1.095219 17 H 3.090366 2.598745 2.082504 1.097210 2.163200 18 H 3.965613 2.782429 2.077341 1.104374 2.158966 19 H 2.161141 1.099508 2.087615 2.492099 3.981897 20 H 2.140147 1.098178 2.033454 3.228273 4.394507 21 H 1.104007 2.160586 3.365675 4.269579 5.470133 22 H 1.099060 2.132154 2.588282 3.643259 4.440523 23 H 3.250647 4.431792 4.802997 4.834985 5.542031 24 H 2.507010 3.965597 4.439308 4.975527 5.670454 25 H 4.024975 5.081473 4.867110 5.053004 5.102260 26 H 2.942200 3.618038 3.153995 3.439334 3.506444 27 H 5.999085 6.403126 5.701922 4.997348 4.474956 28 H 5.337906 5.795828 4.988310 4.666819 4.009483 11 12 13 14 15 11 O 0.000000 12 C 1.420295 0.000000 13 H 2.086091 1.099060 0.000000 14 H 2.075811 1.104007 1.780518 0.000000 15 H 2.083191 2.507010 2.338661 2.747703 0.000000 16 H 2.030286 3.250647 3.520818 3.621951 1.775901 17 H 2.619455 2.942200 2.454595 3.904874 2.628311 18 H 3.373264 4.024975 3.564967 4.725636 2.372725 19 H 4.661328 5.337906 4.955082 6.319705 4.613371 20 H 4.981829 5.999085 5.915968 6.938193 5.255478 21 H 5.551911 6.205425 6.103223 7.283929 6.354291 22 H 4.259681 5.087451 5.271008 6.103223 5.460907 23 H 4.942716 4.751761 4.630681 5.775542 6.180037 24 H 5.065994 5.320931 5.460907 6.354291 6.542030 25 H 3.994267 3.965613 4.462169 4.787939 5.873452 26 H 2.598448 3.090366 3.588217 4.035882 4.415839 27 H 3.340238 2.140147 2.502799 2.400042 4.598907 28 H 2.615792 2.161141 3.050306 2.560192 4.481220 16 17 18 19 20 16 H 0.000000 17 H 3.043224 0.000000 18 H 2.596618 1.786308 0.000000 19 H 4.339284 2.502767 2.524177 0.000000 20 H 4.351147 3.627161 3.442989 1.776093 0.000000 21 H 5.775542 4.035882 4.787939 2.560192 2.400042 22 H 4.630681 3.588217 4.462169 3.050306 2.502799 23 H 6.316266 3.961688 5.650962 4.591696 5.327856 24 H 6.180037 4.415839 5.873452 4.481220 4.598907 25 H 5.650962 4.532755 6.120161 5.685258 5.851917 26 H 3.961688 3.164989 4.532755 4.325526 4.384426 27 H 5.327856 4.384426 5.851917 6.646943 7.398772 28 H 4.591696 4.325526 5.685258 6.319089 6.646943 21 22 23 24 25 21 H 0.000000 22 H 1.780518 0.000000 23 H 3.621951 3.520818 0.000000 24 H 2.747703 2.338661 1.775901 0.000000 25 H 4.725636 3.564967 2.596618 2.372725 0.000000 26 H 3.904874 2.454595 3.043224 2.628311 1.786308 27 H 6.938193 5.915968 4.351147 5.255478 3.442989 28 H 6.319705 4.955082 4.339284 4.613371 2.524177 26 27 28 26 H 0.000000 27 H 3.627161 0.000000 28 H 2.502767 1.776093 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877380 1.929417 -1.710293 2 8 0 -0.878118 1.944643 -0.291952 3 6 0 0.406142 1.935526 0.317717 4 6 0 0.216549 1.641436 1.800499 5 8 0 -0.052591 0.268744 2.056079 6 6 0 1.104957 -0.529111 2.257936 7 6 0 0.877380 -1.929417 1.710293 8 8 0 0.878118 -1.944643 0.291952 9 6 0 -0.406142 -1.935526 -0.317717 10 6 0 -0.216549 -1.641436 -1.800499 11 8 0 0.052591 -0.268744 -2.056079 12 6 0 -1.104957 0.529111 -2.257936 13 1 0 -1.975916 0.102301 -1.741026 14 1 0 -1.343505 0.583026 -3.334513 15 1 0 -1.101487 -1.975702 -2.362809 16 1 0 0.648099 -2.206712 -2.164300 17 1 0 -1.050911 -1.174849 0.140008 18 1 0 -0.888741 -2.921533 -0.197176 19 1 0 -0.055950 -2.346377 2.115209 20 1 0 1.704165 -2.572165 2.040893 21 1 0 1.343505 -0.583026 3.334513 22 1 0 1.975916 -0.102301 1.741026 23 1 0 -0.648099 2.206712 2.164300 24 1 0 1.101487 1.975702 2.362809 25 1 0 0.888741 2.921533 0.197176 26 1 0 1.050911 1.174849 -0.140008 27 1 0 -1.704165 2.572165 -2.040893 28 1 0 0.055950 2.346377 -2.115209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0829866 0.8517307 0.5195969 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14263 -19.14263 -19.13953 -19.13953 -10.22816 Alpha occ. eigenvalues -- -10.22816 -10.22747 -10.22747 -10.22738 -10.22738 Alpha occ. eigenvalues -- -10.22180 -10.22180 -1.03781 -1.02561 -1.02225 Alpha occ. eigenvalues -- -1.00823 -0.78416 -0.74707 -0.74243 -0.68478 Alpha occ. eigenvalues -- -0.64005 -0.60740 -0.59249 -0.58239 -0.51098 Alpha occ. eigenvalues -- -0.50745 -0.49616 -0.48953 -0.46808 -0.46580 Alpha occ. eigenvalues -- -0.44695 -0.44432 -0.43468 -0.42778 -0.40861 Alpha occ. eigenvalues -- -0.39754 -0.37663 -0.36511 -0.36347 -0.35860 Alpha occ. eigenvalues -- -0.32048 -0.31671 -0.30914 -0.30638 -0.26460 Alpha occ. eigenvalues -- -0.25454 -0.23750 -0.23673 Alpha virt. eigenvalues -- 0.09927 0.09996 0.11064 0.11340 0.12137 Alpha virt. eigenvalues -- 0.12400 0.14116 0.14391 0.15257 0.15456 Alpha virt. eigenvalues -- 0.16094 0.16196 0.16804 0.17584 0.17660 Alpha virt. eigenvalues -- 0.17702 0.18535 0.18866 0.20773 0.21486 Alpha virt. eigenvalues -- 0.24495 0.25550 0.26037 0.26078 0.26678 Alpha virt. eigenvalues -- 0.27253 0.29199 0.29219 0.50730 0.51822 Alpha virt. eigenvalues -- 0.52323 0.54170 0.54291 0.54842 0.56669 Alpha virt. eigenvalues -- 0.56842 0.56909 0.58022 0.58899 0.60768 Alpha virt. eigenvalues -- 0.63111 0.63513 0.64870 0.65454 0.65517 Alpha virt. eigenvalues -- 0.68140 0.73633 0.75633 0.76458 0.77874 Alpha virt. eigenvalues -- 0.78319 0.79277 0.82141 0.83206 0.83987 Alpha virt. eigenvalues -- 0.84343 0.86038 0.86545 0.88181 0.88304 Alpha virt. eigenvalues -- 0.89768 0.89927 0.91765 0.92629 0.94711 Alpha virt. eigenvalues -- 0.94946 0.95284 0.96097 0.98674 1.00099 Alpha virt. eigenvalues -- 1.02136 1.02803 1.03706 1.04673 1.06869 Alpha virt. eigenvalues -- 1.11858 1.17635 1.20640 1.22403 1.23243 Alpha virt. eigenvalues -- 1.28501 1.28513 1.33871 1.36027 1.39625 Alpha virt. eigenvalues -- 1.39694 1.43807 1.46365 1.51428 1.51534 Alpha virt. eigenvalues -- 1.54115 1.57541 1.57728 1.63619 1.66298 Alpha virt. eigenvalues -- 1.66848 1.67198 1.71185 1.71465 1.76194 Alpha virt. eigenvalues -- 1.76798 1.80384 1.82383 1.83662 1.86077 Alpha virt. eigenvalues -- 1.87008 1.89745 1.91517 1.95506 1.95853 Alpha virt. eigenvalues -- 2.00090 2.00675 2.03091 2.04839 2.06951 Alpha virt. eigenvalues -- 2.07760 2.07798 2.11445 2.11619 2.12317 Alpha virt. eigenvalues -- 2.14084 2.15801 2.15832 2.21532 2.22454 Alpha virt. eigenvalues -- 2.23427 2.24563 2.26353 2.33367 2.35514 Alpha virt. eigenvalues -- 2.40093 2.42461 2.43347 2.45733 2.47288 Alpha virt. eigenvalues -- 2.50136 2.53693 2.54690 2.55969 2.58308 Alpha virt. eigenvalues -- 2.66452 2.70588 2.71174 2.74115 2.78621 Alpha virt. eigenvalues -- 2.81646 2.84330 2.85776 2.96339 2.96468 Alpha virt. eigenvalues -- 2.98130 2.98416 3.90234 3.93273 3.96136 Alpha virt. eigenvalues -- 4.04589 4.19557 4.25737 4.28415 4.30198 Alpha virt. eigenvalues -- 4.44413 4.47278 4.49374 4.49808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878065 0.244634 -0.028786 0.005251 -0.000272 -0.000006 2 O 0.244634 8.225313 0.232364 -0.042681 0.001062 -0.000039 3 C -0.028786 0.232364 4.950053 0.355752 -0.046293 -0.005169 4 C 0.005251 -0.042681 0.355752 4.871262 0.245225 -0.027946 5 O -0.000272 0.001062 -0.046293 0.245225 8.209947 0.237012 6 C -0.000006 -0.000039 -0.005169 -0.027946 0.237012 4.929673 7 C 0.000001 0.000031 0.000245 0.005001 -0.045011 0.355215 8 O 0.000031 -0.000016 -0.000320 -0.000919 0.002533 -0.050507 9 C 0.000245 -0.000320 0.000441 0.000044 -0.002350 -0.001461 10 C 0.005001 -0.000919 0.000044 0.000063 -0.000187 -0.000131 11 O -0.045011 0.002533 -0.002350 -0.000187 -0.000003 0.000058 12 C 0.355215 -0.050507 -0.001461 -0.000131 0.000058 0.000004 13 H -0.031392 -0.000926 -0.000862 0.000077 -0.000035 -0.000004 14 H -0.041454 0.004008 -0.000050 0.000000 0.000000 0.000000 15 H -0.000083 0.000020 -0.000022 -0.000001 -0.000002 0.000004 16 H -0.000297 0.000000 0.000013 0.000001 -0.000005 0.000024 17 H -0.001157 0.003655 -0.000552 -0.000394 0.011132 0.001310 18 H -0.000012 0.000011 0.000004 -0.000029 0.000246 -0.000525 19 H 0.000000 0.000001 -0.000011 -0.000063 -0.001219 -0.044109 20 H 0.000000 0.000000 -0.000002 -0.000277 0.003269 -0.046614 21 H 0.000000 -0.000005 -0.000545 -0.004165 -0.040496 0.334455 22 H 0.000023 -0.000014 0.004260 -0.006982 -0.037775 0.345578 23 H 0.000066 0.002090 -0.046675 0.373120 -0.037011 0.005081 24 H -0.000245 0.003191 -0.049394 0.341456 -0.031167 -0.012933 25 H -0.009129 -0.041753 0.326379 -0.033236 0.003687 0.000200 26 H -0.004332 -0.036911 0.349648 -0.032044 -0.003855 0.001823 27 H 0.360242 -0.036997 0.005071 -0.000241 0.000002 0.000000 28 H 0.350824 -0.030995 -0.011470 0.000136 0.000003 -0.000001 7 8 9 10 11 12 1 C 0.000001 0.000031 0.000245 0.005001 -0.045011 0.355215 2 O 0.000031 -0.000016 -0.000320 -0.000919 0.002533 -0.050507 3 C 0.000245 -0.000320 0.000441 0.000044 -0.002350 -0.001461 4 C 0.005001 -0.000919 0.000044 0.000063 -0.000187 -0.000131 5 O -0.045011 0.002533 -0.002350 -0.000187 -0.000003 0.000058 6 C 0.355215 -0.050507 -0.001461 -0.000131 0.000058 0.000004 7 C 4.878065 0.244634 -0.028786 0.005251 -0.000272 -0.000006 8 O 0.244634 8.225313 0.232364 -0.042681 0.001062 -0.000039 9 C -0.028786 0.232364 4.950053 0.355752 -0.046293 -0.005169 10 C 0.005251 -0.042681 0.355752 4.871262 0.245225 -0.027946 11 O -0.000272 0.001062 -0.046293 0.245225 8.209947 0.237012 12 C -0.000006 -0.000039 -0.005169 -0.027946 0.237012 4.929673 13 H 0.000023 -0.000014 0.004260 -0.006982 -0.037775 0.345578 14 H 0.000000 -0.000005 -0.000545 -0.004165 -0.040496 0.334455 15 H -0.000245 0.003191 -0.049394 0.341456 -0.031167 -0.012933 16 H 0.000066 0.002090 -0.046675 0.373120 -0.037011 0.005081 17 H -0.004332 -0.036911 0.349648 -0.032044 -0.003855 0.001823 18 H -0.009129 -0.041753 0.326379 -0.033236 0.003687 0.000200 19 H 0.350824 -0.030995 -0.011470 0.000136 0.000003 -0.000001 20 H 0.360242 -0.036997 0.005071 -0.000241 0.000002 0.000000 21 H -0.041454 0.004008 -0.000050 0.000000 0.000000 0.000000 22 H -0.031392 -0.000926 -0.000862 0.000077 -0.000035 -0.000004 23 H -0.000297 0.000000 0.000013 0.000001 -0.000005 0.000024 24 H -0.000083 0.000020 -0.000022 -0.000001 -0.000002 0.000004 25 H -0.000012 0.000011 0.000004 -0.000029 0.000246 -0.000525 26 H -0.001157 0.003655 -0.000552 -0.000394 0.011132 0.001310 27 H 0.000000 0.000000 -0.000002 -0.000277 0.003269 -0.046614 28 H 0.000000 0.000001 -0.000011 -0.000063 -0.001219 -0.044109 13 14 15 16 17 18 1 C -0.031392 -0.041454 -0.000083 -0.000297 -0.001157 -0.000012 2 O -0.000926 0.004008 0.000020 0.000000 0.003655 0.000011 3 C -0.000862 -0.000050 -0.000022 0.000013 -0.000552 0.000004 4 C 0.000077 0.000000 -0.000001 0.000001 -0.000394 -0.000029 5 O -0.000035 0.000000 -0.000002 -0.000005 0.011132 0.000246 6 C -0.000004 0.000000 0.000004 0.000024 0.001310 -0.000525 7 C 0.000023 0.000000 -0.000245 0.000066 -0.004332 -0.009129 8 O -0.000014 -0.000005 0.003191 0.002090 -0.036911 -0.041753 9 C 0.004260 -0.000545 -0.049394 -0.046675 0.349648 0.326379 10 C -0.006982 -0.004165 0.341456 0.373120 -0.032044 -0.033236 11 O -0.037775 -0.040496 -0.031167 -0.037011 -0.003855 0.003687 12 C 0.345578 0.334455 -0.012933 0.005081 0.001823 0.000200 13 H 0.633939 -0.050123 0.002877 -0.000193 0.003470 -0.000825 14 H -0.050123 0.669400 0.005339 0.000236 0.000174 0.000039 15 H 0.002877 0.005339 0.647698 -0.033372 -0.000041 0.004377 16 H -0.000193 0.000236 -0.033372 0.574375 0.005485 -0.000629 17 H 0.003470 0.000174 -0.000041 0.005485 0.584896 -0.048306 18 H -0.000825 0.000039 0.004377 -0.000629 -0.048306 0.679507 19 H -0.000004 0.000000 0.000028 0.000037 0.001848 0.007421 20 H 0.000000 0.000000 0.000005 -0.000051 -0.000332 0.000802 21 H 0.000000 0.000000 0.000000 -0.000001 -0.000097 0.000057 22 H -0.000001 0.000000 0.000001 0.000004 0.000340 0.000012 23 H 0.000004 -0.000001 0.000000 0.000000 -0.000033 0.000000 24 H 0.000001 0.000000 0.000000 0.000000 0.000100 0.000001 25 H 0.000012 0.000057 0.000001 0.000000 0.000063 0.000000 26 H 0.000340 -0.000097 0.000100 -0.000033 -0.000721 0.000063 27 H -0.002731 0.006357 0.000037 0.000005 0.000052 0.000000 28 H 0.006841 -0.001331 0.000008 -0.000009 0.000055 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000023 0.000066 -0.000245 2 O 0.000001 0.000000 -0.000005 -0.000014 0.002090 0.003191 3 C -0.000011 -0.000002 -0.000545 0.004260 -0.046675 -0.049394 4 C -0.000063 -0.000277 -0.004165 -0.006982 0.373120 0.341456 5 O -0.001219 0.003269 -0.040496 -0.037775 -0.037011 -0.031167 6 C -0.044109 -0.046614 0.334455 0.345578 0.005081 -0.012933 7 C 0.350824 0.360242 -0.041454 -0.031392 -0.000297 -0.000083 8 O -0.030995 -0.036997 0.004008 -0.000926 0.000000 0.000020 9 C -0.011470 0.005071 -0.000050 -0.000862 0.000013 -0.000022 10 C 0.000136 -0.000241 0.000000 0.000077 0.000001 -0.000001 11 O 0.000003 0.000002 0.000000 -0.000035 -0.000005 -0.000002 12 C -0.000001 0.000000 0.000000 -0.000004 0.000024 0.000004 13 H -0.000004 0.000000 0.000000 -0.000001 0.000004 0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 15 H 0.000028 0.000005 0.000000 0.000001 0.000000 0.000000 16 H 0.000037 -0.000051 -0.000001 0.000004 0.000000 0.000000 17 H 0.001848 -0.000332 -0.000097 0.000340 -0.000033 0.000100 18 H 0.007421 0.000802 0.000057 0.000012 0.000000 0.000001 19 H 0.622046 -0.036421 -0.001331 0.006841 -0.000009 0.000008 20 H -0.036421 0.610933 0.006357 -0.002731 0.000005 0.000037 21 H -0.001331 0.006357 0.669400 -0.050123 0.000236 0.005339 22 H 0.006841 -0.002731 -0.050123 0.633939 -0.000193 0.002877 23 H -0.000009 0.000005 0.000236 -0.000193 0.574375 -0.033372 24 H 0.000008 0.000037 0.005339 0.002877 -0.033372 0.647698 25 H 0.000000 0.000000 0.000039 -0.000825 -0.000629 0.004377 26 H 0.000055 0.000052 0.000174 0.003470 0.005485 -0.000041 27 H 0.000000 0.000000 0.000000 0.000000 -0.000051 0.000005 28 H 0.000000 0.000000 0.000000 -0.000004 0.000037 0.000028 25 26 27 28 1 C -0.009129 -0.004332 0.360242 0.350824 2 O -0.041753 -0.036911 -0.036997 -0.030995 3 C 0.326379 0.349648 0.005071 -0.011470 4 C -0.033236 -0.032044 -0.000241 0.000136 5 O 0.003687 -0.003855 0.000002 0.000003 6 C 0.000200 0.001823 0.000000 -0.000001 7 C -0.000012 -0.001157 0.000000 0.000000 8 O 0.000011 0.003655 0.000000 0.000001 9 C 0.000004 -0.000552 -0.000002 -0.000011 10 C -0.000029 -0.000394 -0.000277 -0.000063 11 O 0.000246 0.011132 0.003269 -0.001219 12 C -0.000525 0.001310 -0.046614 -0.044109 13 H 0.000012 0.000340 -0.002731 0.006841 14 H 0.000057 -0.000097 0.006357 -0.001331 15 H 0.000001 0.000100 0.000037 0.000008 16 H 0.000000 -0.000033 0.000005 -0.000009 17 H 0.000063 -0.000721 0.000052 0.000055 18 H 0.000000 0.000063 0.000000 0.000000 19 H 0.000000 0.000055 0.000000 0.000000 20 H 0.000000 0.000052 0.000000 0.000000 21 H 0.000039 0.000174 0.000000 0.000000 22 H -0.000825 0.003470 0.000000 -0.000004 23 H -0.000629 0.005485 -0.000051 0.000037 24 H 0.004377 -0.000041 0.000005 0.000028 25 H 0.679507 -0.048306 0.000802 0.007421 26 H -0.048306 0.584896 -0.000332 0.001848 27 H 0.000802 -0.000332 0.610933 -0.036421 28 H 0.007421 0.001848 -0.036421 0.622046 Mulliken charges: 1 1 C -0.037424 2 O -0.476831 3 C -0.030314 4 C -0.048091 5 O -0.468494 6 C -0.020994 7 C -0.037424 8 O -0.476831 9 C -0.030314 10 C -0.048091 11 O -0.468494 12 C -0.020994 13 H 0.134446 14 H 0.118203 15 H 0.122119 16 H 0.157740 17 H 0.164726 18 H 0.111638 19 H 0.136386 20 H 0.136891 21 H 0.118203 22 H 0.134446 23 H 0.157740 24 H 0.122119 25 H 0.111638 26 H 0.164726 27 H 0.136891 28 H 0.136386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235853 2 O -0.476831 3 C 0.246051 4 C 0.231768 5 O -0.468494 6 C 0.231655 7 C 0.235853 8 O -0.476831 9 C 0.246051 10 C 0.231768 11 O -0.468494 12 C 0.231655 Electronic spatial extent (au): = 2241.8235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3438 YY= -68.7216 ZZ= -69.0558 XY= 3.5354 XZ= 6.9920 YZ= -1.3968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3034 YY= 1.3188 ZZ= 0.9846 XY= 3.5354 XZ= 6.9920 YZ= -1.3968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.1746 YYYY= -1215.8762 ZZZZ= -1318.2438 XXXY= 88.0761 XXXZ= -189.4136 YYYX= 103.8205 YYYZ= 38.3803 ZZZX= -166.7705 ZZZY= 26.9304 XXYY= -263.8162 XXZZ= -266.5201 YYZZ= -384.7108 XXYZ= 7.0126 YYXZ= -57.6564 ZZXY= 16.1212 N-N= 8.143620955759D+02 E-N=-3.066369113797D+03 KE= 6.098393655091D+02 Symmetry AG KE= 3.048954062260D+02 Symmetry AU KE= 3.049439592831D+02 B after Tr= -0.004327 -0.001541 0.000495 Rot= 1.000000 0.000016 -0.000185 -0.000431 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 O,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 O,10,B10,9,A9,8,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,10,B14,11,A13,12,D12,0 H,10,B15,11,A14,12,D13,0 H,9,B16,10,A15,11,D14,0 H,9,B17,10,A16,11,D15,0 H,7,B18,8,A17,9,D16,0 H,7,B19,8,A18,9,D17,0 H,6,B20,7,A19,8,D18,0 H,6,B21,7,A20,8,D19,0 H,4,B22,5,A21,6,D20,0 H,4,B23,5,A22,6,D21,0 H,3,B24,4,A23,5,D22,0 H,3,B25,4,A24,5,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.4184228 B2=1.42165426 B3=1.5235089 B4=1.42198462 B5=1.42029494 B6=1.52071064 B7=1.4184228 B8=1.42165426 B9=1.5235089 B10=1.42198462 B11=1.52071064 B12=1.09905987 B13=1.10400689 B14=1.10047317 B15=1.09521853 B16=1.09720951 B17=1.10437365 B18=1.09950769 B19=1.09817768 B20=1.10400689 B21=1.09905987 B22=1.09521853 B23=1.10047317 B24=1.10437365 B25=1.09720951 B26=1.09817768 B27=1.09950769 A1=115.35854203 A2=107.83040851 A3=112.63295628 A4=114.42919575 A5=110.12851649 A6=111.71000729 A7=115.35854203 A8=107.83040851 A9=112.63295628 A10=111.71000729 A11=107.86729674 A12=109.78809482 A13=110.70641928 A14=106.80480594 A15=110.20146573 A16=109.44834251 A17=111.38415037 A18=107.11875914 A19=109.78809482 A20=107.86729674 A21=106.80480594 A22=110.70641928 A23=109.44834251 A24=110.20146573 A25=107.11875914 A26=111.38415037 D1=-167.56636962 D2=76.47144923 D3=89.05815248 D4=-146.17623396 D5=72.45560896 D6=-98.58292649 D7=167.56636962 D8=-76.47144923 D9=98.58292649 D10=49.00830591 D11=166.27136752 D12=34.29461947 D13=151.58533145 D14=44.67803521 D15=163.8707189 D16=24.99652781 D17=142.6910307 D18=-166.27136752 D19=-49.00830591 D20=-151.58533145 D21=-34.29461947 D22=-163.8707189 D23=-44.67803521 D24=-142.6910307 D25=-24.99652781 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H16O4\BESSELMAN\11-Jul-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H16O4 [12]-crown- 4\\0,1\C,0.0042448462,0.0059589915,-0.0021745478\O,0.0035077365,0.0211 850347,1.4161663387\C,1.2877670491,0.0120676239,2.0258348649\C,1.09817 39795,-0.2820220027,3.5086177682\O,0.8290342145,-1.6547139863,3.764197 0257\C,1.9865823849,-2.4525696567,3.966054121\C,1.759005637,-3.8528756 585,3.4184111939\O,1.7597427468,-3.8681017017,2.0000703074\C,0.4754834 342,-3.8589842909,1.3904017812\C,0.6650765037,-3.5648946644,-0.0923811 221\O,0.9342162688,-2.1922026808,-0.3479603796\C,-0.2233319017,-1.3943 470104,-0.5498174749\H,-1.0942908422,-1.8211575139,-0.0329075133\H,-0. 4618798699,-1.3404318978,-1.6263950339\H,-0.2198615937,-3.8991603784,- 0.6546908184\H,1.5297246856,-4.1301704077,-0.4561811829\H,-0.169286128 2,-3.0983077703,1.8481267471\H,-0.0071156401,-4.8449909914,1.510942553 3\H,0.8256754625,-4.2698350283,3.8233270325\H,2.5857900274,-4.49562375 34,3.749011676\H,2.2251303532,-2.5064847692,5.04263168\H,2.8575413255, -2.0257591532,3.4491441594\H,0.2335257976,0.2832537406,3.872417829\H,1 .9831120769,0.0522437113,4.0709274645\H,1.7703661233,0.9980743244,1.90 52940928\H,1.9325366114,-0.7486088968,1.568109899\H,-0.8225395441,0.64 87070863,-0.3327750299\H,0.9375750208,0.4229183612,-0.4070903864\\Vers ion=EM64L-G09RevD.01\State=1-AG\HF=-615.3135996\RMSD=6.386e-09\RMSF=8. 467e-06\Dipole=0.,0.,0.\Quadrupole=-1.7125239,0.9804657,0.7320582,2.62 85086,5.1983707,-1.0384747\PG=CI [X(C8H16O4)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 6 minutes 8.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 11 04:52:49 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" -------------------- C8H16O4 [12]-crown-4 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0019550129,0.0051435295,-0.0019126928 O,0,0.0012179032,0.0203695727,1.4164281937 C,0,1.2854772158,0.0112521619,2.0260967199 C,0,1.0958841463,-0.2828374646,3.5088796232 O,0,0.8267443812,-1.6555294482,3.7644588807 C,0,1.9842925516,-2.4533851186,3.966315976 C,0,1.7567158037,-3.8536911205,3.4186730489 O,0,1.7574529135,-3.8689171637,2.0003321624 C,0,0.4731936009,-3.8597997529,1.3906636362 C,0,0.6627866704,-3.5657101264,-0.0921192671 O,0,0.9319264355,-2.1930181427,-0.3476985246 C,0,-0.2256217349,-1.3951624723,-0.5495556199 H,0,-1.0965806755,-1.8219729758,-0.0326456583 H,0,-0.4641697032,-1.3412473598,-1.6261331789 H,0,-0.222151427,-3.8999758403,-0.6544289634 H,0,1.5274348523,-4.1309858696,-0.4559193279 H,0,-0.1715759615,-3.0991232322,1.8483886021 H,0,-0.0094054733,-4.8458064534,1.5112044083 H,0,0.8233856292,-4.2706504902,3.8235888875 H,0,2.5835001941,-4.4964392153,3.749273531 H,0,2.2228405199,-2.5073002312,5.042893535 H,0,2.8552514922,-2.0265746151,3.4494060144 H,0,0.2312359644,0.2824382787,3.872679684 H,0,1.9808222437,0.0514282494,4.0711893195 H,0,1.76807629,0.9972588624,1.9055559478 H,0,1.9302467781,-0.7494243587,1.568371754 H,0,-0.8248293774,0.6478916243,-0.3325131749 H,0,0.9352851875,0.4221028993,-0.4068285314 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4184 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.5207 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4217 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5235 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.1044 calculate D2E/DX2 analytically ! ! R8 R(3,26) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.422 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,24) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4203 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5207 calculate D2E/DX2 analytically ! ! R14 R(6,21) 1.104 calculate D2E/DX2 analytically ! ! R15 R(6,22) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4184 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4217 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.5235 calculate D2E/DX2 analytically ! ! R21 R(9,17) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(9,18) 1.1044 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.422 calculate D2E/DX2 analytically ! ! R24 R(10,15) 1.1005 calculate D2E/DX2 analytically ! ! R25 R(10,16) 1.0952 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.4203 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.0991 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.71 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 107.1188 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.3842 calculate D2E/DX2 analytically ! ! A4 A(12,1,27) 108.5338 calculate D2E/DX2 analytically ! ! A5 A(12,1,28) 110.0969 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 107.8341 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3585 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 107.8304 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 110.0124 calculate D2E/DX2 analytically ! ! A10 A(2,3,26) 110.8791 calculate D2E/DX2 analytically ! ! A11 A(4,3,25) 109.4483 calculate D2E/DX2 analytically ! ! A12 A(4,3,26) 110.2015 calculate D2E/DX2 analytically ! ! A13 A(25,3,26) 108.4604 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 112.633 calculate D2E/DX2 analytically ! ! A15 A(3,4,23) 108.7783 calculate D2E/DX2 analytically ! ! A16 A(3,4,24) 109.792 calculate D2E/DX2 analytically ! ! A17 A(5,4,23) 106.8048 calculate D2E/DX2 analytically ! ! A18 A(5,4,24) 110.7064 calculate D2E/DX2 analytically ! ! A19 A(23,4,24) 107.9597 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 114.4292 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 110.1285 calculate D2E/DX2 analytically ! ! A22 A(5,6,21) 110.0066 calculate D2E/DX2 analytically ! ! A23 A(5,6,22) 111.1531 calculate D2E/DX2 analytically ! ! A24 A(7,6,21) 109.7881 calculate D2E/DX2 analytically ! ! A25 A(7,6,22) 107.8673 calculate D2E/DX2 analytically ! ! A26 A(21,6,22) 107.8406 calculate D2E/DX2 analytically ! ! A27 A(6,7,8) 111.71 calculate D2E/DX2 analytically ! ! A28 A(6,7,19) 110.0969 calculate D2E/DX2 analytically ! ! A29 A(6,7,20) 108.5338 calculate D2E/DX2 analytically ! ! A30 A(8,7,19) 111.3842 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 107.1188 calculate D2E/DX2 analytically ! ! A32 A(19,7,20) 107.8341 calculate D2E/DX2 analytically ! ! A33 A(7,8,9) 115.3585 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 107.8304 calculate D2E/DX2 analytically ! ! A35 A(8,9,17) 110.8791 calculate D2E/DX2 analytically ! ! A36 A(8,9,18) 110.0124 calculate D2E/DX2 analytically ! ! A37 A(10,9,17) 110.2015 calculate D2E/DX2 analytically ! ! A38 A(10,9,18) 109.4483 calculate D2E/DX2 analytically ! ! A39 A(17,9,18) 108.4604 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 112.633 calculate D2E/DX2 analytically ! ! A41 A(9,10,15) 109.792 calculate D2E/DX2 analytically ! ! A42 A(9,10,16) 108.7783 calculate D2E/DX2 analytically ! ! A43 A(11,10,15) 110.7064 calculate D2E/DX2 analytically ! ! A44 A(11,10,16) 106.8048 calculate D2E/DX2 analytically ! ! A45 A(15,10,16) 107.9597 calculate D2E/DX2 analytically ! ! A46 A(10,11,12) 114.4292 calculate D2E/DX2 analytically ! ! A47 A(1,12,11) 110.1285 calculate D2E/DX2 analytically ! ! A48 A(1,12,13) 107.8673 calculate D2E/DX2 analytically ! ! A49 A(1,12,14) 109.7881 calculate D2E/DX2 analytically ! ! A50 A(11,12,13) 111.1531 calculate D2E/DX2 analytically ! ! A51 A(11,12,14) 110.0066 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 107.8406 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 98.5829 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,3) -142.691 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -24.9965 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,11) -72.4556 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,13) 49.0083 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) 166.2714 calculate D2E/DX2 analytically ! ! D7 D(27,1,12,11) 169.6633 calculate D2E/DX2 analytically ! ! D8 D(27,1,12,13) -68.8727 calculate D2E/DX2 analytically ! ! D9 D(27,1,12,14) 48.3903 calculate D2E/DX2 analytically ! ! D10 D(28,1,12,11) 51.8481 calculate D2E/DX2 analytically ! ! D11 D(28,1,12,13) 173.312 calculate D2E/DX2 analytically ! ! D12 D(28,1,12,14) -69.4249 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -167.5664 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,25) 73.1336 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,26) -46.8405 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 76.4714 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,23) -41.7321 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,24) -159.6682 calculate D2E/DX2 analytically ! ! D19 D(25,3,4,5) -163.8707 calculate D2E/DX2 analytically ! ! D20 D(25,3,4,23) 77.9258 calculate D2E/DX2 analytically ! ! D21 D(25,3,4,24) -40.0103 calculate D2E/DX2 analytically ! ! D22 D(26,3,4,5) -44.678 calculate D2E/DX2 analytically ! ! D23 D(26,3,4,23) -162.8816 calculate D2E/DX2 analytically ! ! D24 D(26,3,4,24) 79.1823 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 89.0582 calculate D2E/DX2 analytically ! ! D26 D(23,4,5,6) -151.5853 calculate D2E/DX2 analytically ! ! D27 D(24,4,5,6) -34.2946 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -146.1762 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,21) 92.6813 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,22) -26.6912 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 72.4556 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,19) -51.8481 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,20) -169.6633 calculate D2E/DX2 analytically ! ! D34 D(21,6,7,8) -166.2714 calculate D2E/DX2 analytically ! ! D35 D(21,6,7,19) 69.4249 calculate D2E/DX2 analytically ! ! D36 D(21,6,7,20) -48.3903 calculate D2E/DX2 analytically ! ! D37 D(22,6,7,8) -49.0083 calculate D2E/DX2 analytically ! ! D38 D(22,6,7,19) -173.312 calculate D2E/DX2 analytically ! ! D39 D(22,6,7,20) 68.8727 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) -98.5829 calculate D2E/DX2 analytically ! ! D41 D(19,7,8,9) 24.9965 calculate D2E/DX2 analytically ! ! D42 D(20,7,8,9) 142.691 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) 167.5664 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,17) 46.8405 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,18) -73.1336 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,11) -76.4714 calculate D2E/DX2 analytically ! ! D47 D(8,9,10,15) 159.6682 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,16) 41.7321 calculate D2E/DX2 analytically ! ! D49 D(17,9,10,11) 44.678 calculate D2E/DX2 analytically ! ! D50 D(17,9,10,15) -79.1823 calculate D2E/DX2 analytically ! ! D51 D(17,9,10,16) 162.8816 calculate D2E/DX2 analytically ! ! D52 D(18,9,10,11) 163.8707 calculate D2E/DX2 analytically ! ! D53 D(18,9,10,15) 40.0103 calculate D2E/DX2 analytically ! ! D54 D(18,9,10,16) -77.9258 calculate D2E/DX2 analytically ! ! D55 D(9,10,11,12) -89.0582 calculate D2E/DX2 analytically ! ! D56 D(15,10,11,12) 34.2946 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,12) 151.5853 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,1) 146.1762 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 26.6912 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,14) -92.6813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001955 0.005144 -0.001913 2 8 0 0.001218 0.020370 1.416428 3 6 0 1.285477 0.011252 2.026097 4 6 0 1.095884 -0.282837 3.508880 5 8 0 0.826744 -1.655529 3.764459 6 6 0 1.984293 -2.453385 3.966316 7 6 0 1.756716 -3.853691 3.418673 8 8 0 1.757453 -3.868917 2.000332 9 6 0 0.473194 -3.859800 1.390664 10 6 0 0.662787 -3.565710 -0.092119 11 8 0 0.931926 -2.193018 -0.347699 12 6 0 -0.225622 -1.395162 -0.549556 13 1 0 -1.096581 -1.821973 -0.032646 14 1 0 -0.464170 -1.341247 -1.626133 15 1 0 -0.222151 -3.899976 -0.654429 16 1 0 1.527435 -4.130986 -0.455919 17 1 0 -0.171576 -3.099123 1.848389 18 1 0 -0.009405 -4.845806 1.511204 19 1 0 0.823386 -4.270650 3.823589 20 1 0 2.583500 -4.496439 3.749274 21 1 0 2.222841 -2.507300 5.042894 22 1 0 2.855251 -2.026575 3.449406 23 1 0 0.231236 0.282438 3.872680 24 1 0 1.980822 0.051428 4.071189 25 1 0 1.768076 0.997259 1.905556 26 1 0 1.930247 -0.749424 1.568372 27 1 0 -0.824829 0.647892 -0.332513 28 1 0 0.935285 0.422103 -0.406829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418423 0.000000 3 C 2.400060 1.421654 0.000000 4 C 3.688533 2.380878 1.523509 0.000000 5 O 4.198055 3.000563 2.451632 1.421985 0.000000 6 C 5.071574 4.068658 3.213601 2.389518 1.420295 7 C 5.447036 4.700968 4.135108 3.632607 2.411707 8 O 4.700968 4.307187 3.908854 3.946309 2.979504 9 C 4.135108 3.908854 4.006073 4.203480 3.258636 10 C 3.632607 3.946309 4.203480 4.892036 4.306840 11 O 2.411707 2.979504 3.258636 4.306840 4.148469 12 C 1.520711 2.433162 3.300819 4.410730 4.448144 13 H 2.132154 2.588282 3.643259 4.440523 4.259681 14 H 2.160586 3.365675 4.269579 5.470133 5.551911 15 H 3.965597 4.439308 4.975527 5.670454 5.065994 16 H 4.431792 4.802997 4.834985 5.542031 4.942716 17 H 3.618038 3.153995 3.439334 3.506444 2.598448 18 H 5.081473 4.867110 5.053004 5.102260 3.994267 19 H 5.795828 4.988310 4.666819 4.009483 2.615792 20 H 6.403126 5.701922 4.997348 4.474956 3.340238 21 H 6.057621 4.947320 4.040151 2.927706 2.075811 22 H 4.917396 4.058138 2.939853 2.477807 2.086091 23 H 3.891263 2.480879 2.143557 1.095219 2.030286 24 H 4.528600 3.311730 2.160445 1.100473 2.083191 25 H 2.782429 2.077341 1.104374 2.158966 3.373264 26 H 2.598745 2.082504 1.097210 2.163200 2.619455 27 H 1.098178 2.033454 3.228273 4.394507 4.981829 28 H 1.099508 2.087615 2.492099 3.981897 4.661328 6 7 8 9 10 6 C 0.000000 7 C 1.520711 0.000000 8 O 2.433162 1.418423 0.000000 9 C 3.300819 2.400060 1.421654 0.000000 10 C 4.410730 3.688533 2.380878 1.523509 0.000000 11 O 4.448144 4.198055 3.000563 2.451632 1.421985 12 C 5.137767 5.071574 4.068658 3.213601 2.389518 13 H 5.087451 4.917396 4.058138 2.939853 2.477807 14 H 6.205425 6.057621 4.947320 4.040151 2.927706 15 H 5.320931 4.528600 3.311730 2.160445 1.100473 16 H 4.751761 3.891263 2.480879 2.143557 1.095219 17 H 3.090366 2.598745 2.082504 1.097210 2.163200 18 H 3.965613 2.782429 2.077341 1.104374 2.158966 19 H 2.161141 1.099508 2.087615 2.492099 3.981897 20 H 2.140147 1.098178 2.033454 3.228273 4.394507 21 H 1.104007 2.160586 3.365675 4.269579 5.470133 22 H 1.099060 2.132154 2.588282 3.643259 4.440523 23 H 3.250647 4.431792 4.802997 4.834985 5.542031 24 H 2.507010 3.965597 4.439308 4.975527 5.670454 25 H 4.024975 5.081473 4.867110 5.053004 5.102260 26 H 2.942200 3.618038 3.153995 3.439334 3.506444 27 H 5.999085 6.403126 5.701922 4.997348 4.474956 28 H 5.337906 5.795828 4.988310 4.666819 4.009483 11 12 13 14 15 11 O 0.000000 12 C 1.420295 0.000000 13 H 2.086091 1.099060 0.000000 14 H 2.075811 1.104007 1.780518 0.000000 15 H 2.083191 2.507010 2.338661 2.747703 0.000000 16 H 2.030286 3.250647 3.520818 3.621951 1.775901 17 H 2.619455 2.942200 2.454595 3.904874 2.628311 18 H 3.373264 4.024975 3.564967 4.725636 2.372725 19 H 4.661328 5.337906 4.955082 6.319705 4.613371 20 H 4.981829 5.999085 5.915968 6.938193 5.255478 21 H 5.551911 6.205425 6.103223 7.283929 6.354291 22 H 4.259681 5.087451 5.271008 6.103223 5.460907 23 H 4.942716 4.751761 4.630681 5.775542 6.180037 24 H 5.065994 5.320931 5.460907 6.354291 6.542030 25 H 3.994267 3.965613 4.462169 4.787939 5.873452 26 H 2.598448 3.090366 3.588217 4.035882 4.415839 27 H 3.340238 2.140147 2.502799 2.400042 4.598907 28 H 2.615792 2.161141 3.050306 2.560192 4.481220 16 17 18 19 20 16 H 0.000000 17 H 3.043224 0.000000 18 H 2.596618 1.786308 0.000000 19 H 4.339284 2.502767 2.524177 0.000000 20 H 4.351147 3.627161 3.442989 1.776093 0.000000 21 H 5.775542 4.035882 4.787939 2.560192 2.400042 22 H 4.630681 3.588217 4.462169 3.050306 2.502799 23 H 6.316266 3.961688 5.650962 4.591696 5.327856 24 H 6.180037 4.415839 5.873452 4.481220 4.598907 25 H 5.650962 4.532755 6.120161 5.685258 5.851917 26 H 3.961688 3.164989 4.532755 4.325526 4.384426 27 H 5.327856 4.384426 5.851917 6.646943 7.398772 28 H 4.591696 4.325526 5.685258 6.319089 6.646943 21 22 23 24 25 21 H 0.000000 22 H 1.780518 0.000000 23 H 3.621951 3.520818 0.000000 24 H 2.747703 2.338661 1.775901 0.000000 25 H 4.725636 3.564967 2.596618 2.372725 0.000000 26 H 3.904874 2.454595 3.043224 2.628311 1.786308 27 H 6.938193 5.915968 4.351147 5.255478 3.442989 28 H 6.319705 4.955082 4.339284 4.613371 2.524177 26 27 28 26 H 0.000000 27 H 3.627161 0.000000 28 H 2.502767 1.776093 0.000000 Stoichiometry C8H16O4 Framework group CI[X(C8H16O4)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877380 1.929417 -1.710293 2 8 0 -0.878118 1.944643 -0.291952 3 6 0 0.406142 1.935526 0.317717 4 6 0 0.216549 1.641436 1.800499 5 8 0 -0.052591 0.268744 2.056079 6 6 0 1.104957 -0.529111 2.257936 7 6 0 0.877380 -1.929417 1.710293 8 8 0 0.878118 -1.944643 0.291952 9 6 0 -0.406142 -1.935526 -0.317717 10 6 0 -0.216549 -1.641436 -1.800499 11 8 0 0.052591 -0.268744 -2.056079 12 6 0 -1.104957 0.529111 -2.257936 13 1 0 -1.975916 0.102301 -1.741026 14 1 0 -1.343505 0.583026 -3.334513 15 1 0 -1.101487 -1.975702 -2.362809 16 1 0 0.648099 -2.206712 -2.164300 17 1 0 -1.050911 -1.174849 0.140008 18 1 0 -0.888741 -2.921533 -0.197176 19 1 0 -0.055950 -2.346377 2.115209 20 1 0 1.704165 -2.572165 2.040893 21 1 0 1.343505 -0.583026 3.334513 22 1 0 1.975916 -0.102301 1.741026 23 1 0 -0.648099 2.206712 2.164300 24 1 0 1.101487 1.975702 2.362809 25 1 0 0.888741 2.921533 0.197176 26 1 0 1.050911 1.174849 -0.140008 27 1 0 -1.704165 2.572165 -2.040893 28 1 0 0.055950 2.346377 -2.115209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0829866 0.8517307 0.5195969 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of AG symmetry. There are 106 symmetry adapted cartesian basis functions of AU symmetry. There are 106 symmetry adapted basis functions of AG symmetry. There are 106 symmetry adapted basis functions of AU symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 814.3620955759 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 212 RedAO= T EigKep= 3.10D-03 NBF= 106 106 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 106 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/393769/Gau-17908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -615.313599596 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 212 NOA= 48 NOB= 48 NVA= 164 NVB= 164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.75D-14 2.22D-09 XBig12= 5.72D+01 1.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.75D-14 2.22D-09 XBig12= 7.39D+00 3.12D-01. 45 vectors produced by pass 2 Test12= 1.75D-14 2.22D-09 XBig12= 4.22D-01 6.72D-02. 45 vectors produced by pass 3 Test12= 1.75D-14 2.22D-09 XBig12= 4.49D-03 7.06D-03. 45 vectors produced by pass 4 Test12= 1.75D-14 2.22D-09 XBig12= 2.00D-05 4.71D-04. 45 vectors produced by pass 5 Test12= 1.75D-14 2.22D-09 XBig12= 3.66D-08 1.77D-05. 16 vectors produced by pass 6 Test12= 1.75D-14 2.22D-09 XBig12= 4.03D-11 5.60D-07. 3 vectors produced by pass 7 Test12= 1.75D-14 2.22D-09 XBig12= 4.13D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 289 with 45 vectors. Isotropic polarizability for W= 0.000000 99.05 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 (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14263 -19.14263 -19.13953 -19.13953 -10.22816 Alpha occ. eigenvalues -- -10.22816 -10.22747 -10.22747 -10.22738 -10.22738 Alpha occ. eigenvalues -- -10.22180 -10.22180 -1.03781 -1.02561 -1.02225 Alpha occ. eigenvalues -- -1.00823 -0.78416 -0.74707 -0.74243 -0.68478 Alpha occ. eigenvalues -- -0.64005 -0.60740 -0.59249 -0.58239 -0.51098 Alpha occ. eigenvalues -- -0.50745 -0.49616 -0.48953 -0.46808 -0.46580 Alpha occ. eigenvalues -- -0.44695 -0.44432 -0.43468 -0.42778 -0.40861 Alpha occ. eigenvalues -- -0.39754 -0.37663 -0.36511 -0.36347 -0.35860 Alpha occ. eigenvalues -- -0.32048 -0.31671 -0.30914 -0.30638 -0.26460 Alpha occ. eigenvalues -- -0.25454 -0.23750 -0.23673 Alpha virt. eigenvalues -- 0.09927 0.09996 0.11064 0.11340 0.12137 Alpha virt. eigenvalues -- 0.12400 0.14116 0.14391 0.15257 0.15456 Alpha virt. eigenvalues -- 0.16094 0.16196 0.16804 0.17584 0.17660 Alpha virt. eigenvalues -- 0.17702 0.18535 0.18866 0.20773 0.21486 Alpha virt. eigenvalues -- 0.24495 0.25550 0.26037 0.26078 0.26678 Alpha virt. eigenvalues -- 0.27253 0.29199 0.29219 0.50730 0.51822 Alpha virt. eigenvalues -- 0.52323 0.54170 0.54291 0.54842 0.56669 Alpha virt. eigenvalues -- 0.56842 0.56909 0.58023 0.58899 0.60768 Alpha virt. eigenvalues -- 0.63111 0.63513 0.64870 0.65454 0.65517 Alpha virt. eigenvalues -- 0.68140 0.73633 0.75633 0.76458 0.77874 Alpha virt. eigenvalues -- 0.78319 0.79277 0.82141 0.83206 0.83987 Alpha virt. eigenvalues -- 0.84343 0.86038 0.86545 0.88181 0.88304 Alpha virt. eigenvalues -- 0.89768 0.89927 0.91765 0.92629 0.94711 Alpha virt. eigenvalues -- 0.94946 0.95284 0.96097 0.98674 1.00099 Alpha virt. eigenvalues -- 1.02136 1.02803 1.03706 1.04673 1.06869 Alpha virt. eigenvalues -- 1.11858 1.17635 1.20640 1.22403 1.23243 Alpha virt. eigenvalues -- 1.28501 1.28513 1.33871 1.36027 1.39625 Alpha virt. eigenvalues -- 1.39694 1.43807 1.46365 1.51428 1.51534 Alpha virt. eigenvalues -- 1.54115 1.57541 1.57728 1.63619 1.66298 Alpha virt. eigenvalues -- 1.66848 1.67198 1.71185 1.71465 1.76194 Alpha virt. eigenvalues -- 1.76798 1.80384 1.82383 1.83662 1.86077 Alpha virt. eigenvalues -- 1.87008 1.89745 1.91517 1.95506 1.95853 Alpha virt. eigenvalues -- 2.00090 2.00675 2.03091 2.04839 2.06951 Alpha virt. eigenvalues -- 2.07760 2.07798 2.11445 2.11619 2.12317 Alpha virt. eigenvalues -- 2.14084 2.15801 2.15832 2.21532 2.22454 Alpha virt. eigenvalues -- 2.23427 2.24563 2.26353 2.33367 2.35514 Alpha virt. eigenvalues -- 2.40093 2.42461 2.43347 2.45733 2.47288 Alpha virt. eigenvalues -- 2.50136 2.53693 2.54690 2.55969 2.58308 Alpha virt. eigenvalues -- 2.66452 2.70588 2.71174 2.74115 2.78621 Alpha virt. eigenvalues -- 2.81646 2.84330 2.85776 2.96339 2.96468 Alpha virt. eigenvalues -- 2.98130 2.98416 3.90234 3.93273 3.96136 Alpha virt. eigenvalues -- 4.04589 4.19557 4.25737 4.28415 4.30198 Alpha virt. eigenvalues -- 4.44413 4.47278 4.49374 4.49808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878065 0.244634 -0.028786 0.005251 -0.000272 -0.000006 2 O 0.244634 8.225312 0.232365 -0.042681 0.001062 -0.000039 3 C -0.028786 0.232365 4.950053 0.355752 -0.046293 -0.005169 4 C 0.005251 -0.042681 0.355752 4.871262 0.245225 -0.027946 5 O -0.000272 0.001062 -0.046293 0.245225 8.209946 0.237012 6 C -0.000006 -0.000039 -0.005169 -0.027946 0.237012 4.929673 7 C 0.000001 0.000031 0.000245 0.005001 -0.045011 0.355215 8 O 0.000031 -0.000016 -0.000320 -0.000919 0.002533 -0.050507 9 C 0.000245 -0.000320 0.000441 0.000044 -0.002350 -0.001461 10 C 0.005001 -0.000919 0.000044 0.000063 -0.000187 -0.000131 11 O -0.045011 0.002533 -0.002350 -0.000187 -0.000003 0.000058 12 C 0.355215 -0.050507 -0.001461 -0.000131 0.000058 0.000004 13 H -0.031392 -0.000926 -0.000862 0.000077 -0.000035 -0.000004 14 H -0.041454 0.004008 -0.000050 0.000000 0.000000 0.000000 15 H -0.000083 0.000020 -0.000022 -0.000001 -0.000002 0.000004 16 H -0.000297 0.000000 0.000013 0.000001 -0.000005 0.000024 17 H -0.001157 0.003655 -0.000552 -0.000394 0.011132 0.001310 18 H -0.000012 0.000011 0.000004 -0.000029 0.000246 -0.000525 19 H 0.000000 0.000001 -0.000011 -0.000063 -0.001219 -0.044109 20 H 0.000000 0.000000 -0.000002 -0.000277 0.003269 -0.046614 21 H 0.000000 -0.000005 -0.000545 -0.004165 -0.040496 0.334455 22 H 0.000023 -0.000014 0.004260 -0.006982 -0.037775 0.345578 23 H 0.000066 0.002090 -0.046675 0.373120 -0.037011 0.005081 24 H -0.000245 0.003191 -0.049394 0.341456 -0.031167 -0.012933 25 H -0.009129 -0.041753 0.326379 -0.033236 0.003687 0.000200 26 H -0.004332 -0.036911 0.349648 -0.032044 -0.003855 0.001823 27 H 0.360242 -0.036997 0.005071 -0.000241 0.000002 0.000000 28 H 0.350824 -0.030995 -0.011470 0.000136 0.000003 -0.000001 7 8 9 10 11 12 1 C 0.000001 0.000031 0.000245 0.005001 -0.045011 0.355215 2 O 0.000031 -0.000016 -0.000320 -0.000919 0.002533 -0.050507 3 C 0.000245 -0.000320 0.000441 0.000044 -0.002350 -0.001461 4 C 0.005001 -0.000919 0.000044 0.000063 -0.000187 -0.000131 5 O -0.045011 0.002533 -0.002350 -0.000187 -0.000003 0.000058 6 C 0.355215 -0.050507 -0.001461 -0.000131 0.000058 0.000004 7 C 4.878065 0.244634 -0.028786 0.005251 -0.000272 -0.000006 8 O 0.244634 8.225312 0.232365 -0.042681 0.001062 -0.000039 9 C -0.028786 0.232365 4.950053 0.355752 -0.046293 -0.005169 10 C 0.005251 -0.042681 0.355752 4.871262 0.245225 -0.027946 11 O -0.000272 0.001062 -0.046293 0.245225 8.209946 0.237012 12 C -0.000006 -0.000039 -0.005169 -0.027946 0.237012 4.929673 13 H 0.000023 -0.000014 0.004260 -0.006982 -0.037775 0.345578 14 H 0.000000 -0.000005 -0.000545 -0.004165 -0.040496 0.334455 15 H -0.000245 0.003191 -0.049394 0.341456 -0.031167 -0.012933 16 H 0.000066 0.002090 -0.046675 0.373120 -0.037011 0.005081 17 H -0.004332 -0.036911 0.349648 -0.032044 -0.003855 0.001823 18 H -0.009129 -0.041753 0.326379 -0.033236 0.003687 0.000200 19 H 0.350824 -0.030995 -0.011470 0.000136 0.000003 -0.000001 20 H 0.360242 -0.036997 0.005071 -0.000241 0.000002 0.000000 21 H -0.041454 0.004008 -0.000050 0.000000 0.000000 0.000000 22 H -0.031392 -0.000926 -0.000862 0.000077 -0.000035 -0.000004 23 H -0.000297 0.000000 0.000013 0.000001 -0.000005 0.000024 24 H -0.000083 0.000020 -0.000022 -0.000001 -0.000002 0.000004 25 H -0.000012 0.000011 0.000004 -0.000029 0.000246 -0.000525 26 H -0.001157 0.003655 -0.000552 -0.000394 0.011132 0.001310 27 H 0.000000 0.000000 -0.000002 -0.000277 0.003269 -0.046614 28 H 0.000000 0.000001 -0.000011 -0.000063 -0.001219 -0.044109 13 14 15 16 17 18 1 C -0.031392 -0.041454 -0.000083 -0.000297 -0.001157 -0.000012 2 O -0.000926 0.004008 0.000020 0.000000 0.003655 0.000011 3 C -0.000862 -0.000050 -0.000022 0.000013 -0.000552 0.000004 4 C 0.000077 0.000000 -0.000001 0.000001 -0.000394 -0.000029 5 O -0.000035 0.000000 -0.000002 -0.000005 0.011132 0.000246 6 C -0.000004 0.000000 0.000004 0.000024 0.001310 -0.000525 7 C 0.000023 0.000000 -0.000245 0.000066 -0.004332 -0.009129 8 O -0.000014 -0.000005 0.003191 0.002090 -0.036911 -0.041753 9 C 0.004260 -0.000545 -0.049394 -0.046675 0.349648 0.326379 10 C -0.006982 -0.004165 0.341456 0.373120 -0.032044 -0.033236 11 O -0.037775 -0.040496 -0.031167 -0.037011 -0.003855 0.003687 12 C 0.345578 0.334455 -0.012933 0.005081 0.001823 0.000200 13 H 0.633939 -0.050123 0.002877 -0.000193 0.003470 -0.000825 14 H -0.050123 0.669400 0.005339 0.000236 0.000174 0.000039 15 H 0.002877 0.005339 0.647699 -0.033372 -0.000041 0.004377 16 H -0.000193 0.000236 -0.033372 0.574376 0.005485 -0.000629 17 H 0.003470 0.000174 -0.000041 0.005485 0.584896 -0.048306 18 H -0.000825 0.000039 0.004377 -0.000629 -0.048306 0.679508 19 H -0.000004 0.000000 0.000028 0.000037 0.001848 0.007421 20 H 0.000000 0.000000 0.000005 -0.000051 -0.000332 0.000802 21 H 0.000000 0.000000 0.000000 -0.000001 -0.000097 0.000057 22 H -0.000001 0.000000 0.000001 0.000004 0.000340 0.000012 23 H 0.000004 -0.000001 0.000000 0.000000 -0.000033 0.000000 24 H 0.000001 0.000000 0.000000 0.000000 0.000100 0.000001 25 H 0.000012 0.000057 0.000001 0.000000 0.000063 0.000000 26 H 0.000340 -0.000097 0.000100 -0.000033 -0.000721 0.000063 27 H -0.002731 0.006357 0.000037 0.000005 0.000052 0.000000 28 H 0.006841 -0.001331 0.000008 -0.000009 0.000055 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000023 0.000066 -0.000245 2 O 0.000001 0.000000 -0.000005 -0.000014 0.002090 0.003191 3 C -0.000011 -0.000002 -0.000545 0.004260 -0.046675 -0.049394 4 C -0.000063 -0.000277 -0.004165 -0.006982 0.373120 0.341456 5 O -0.001219 0.003269 -0.040496 -0.037775 -0.037011 -0.031167 6 C -0.044109 -0.046614 0.334455 0.345578 0.005081 -0.012933 7 C 0.350824 0.360242 -0.041454 -0.031392 -0.000297 -0.000083 8 O -0.030995 -0.036997 0.004008 -0.000926 0.000000 0.000020 9 C -0.011470 0.005071 -0.000050 -0.000862 0.000013 -0.000022 10 C 0.000136 -0.000241 0.000000 0.000077 0.000001 -0.000001 11 O 0.000003 0.000002 0.000000 -0.000035 -0.000005 -0.000002 12 C -0.000001 0.000000 0.000000 -0.000004 0.000024 0.000004 13 H -0.000004 0.000000 0.000000 -0.000001 0.000004 0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 15 H 0.000028 0.000005 0.000000 0.000001 0.000000 0.000000 16 H 0.000037 -0.000051 -0.000001 0.000004 0.000000 0.000000 17 H 0.001848 -0.000332 -0.000097 0.000340 -0.000033 0.000100 18 H 0.007421 0.000802 0.000057 0.000012 0.000000 0.000001 19 H 0.622046 -0.036421 -0.001331 0.006841 -0.000009 0.000008 20 H -0.036421 0.610933 0.006357 -0.002731 0.000005 0.000037 21 H -0.001331 0.006357 0.669400 -0.050123 0.000236 0.005339 22 H 0.006841 -0.002731 -0.050123 0.633939 -0.000193 0.002877 23 H -0.000009 0.000005 0.000236 -0.000193 0.574376 -0.033372 24 H 0.000008 0.000037 0.005339 0.002877 -0.033372 0.647699 25 H 0.000000 0.000000 0.000039 -0.000825 -0.000629 0.004377 26 H 0.000055 0.000052 0.000174 0.003470 0.005485 -0.000041 27 H 0.000000 0.000000 0.000000 0.000000 -0.000051 0.000005 28 H 0.000000 0.000000 0.000000 -0.000004 0.000037 0.000028 25 26 27 28 1 C -0.009129 -0.004332 0.360242 0.350824 2 O -0.041753 -0.036911 -0.036997 -0.030995 3 C 0.326379 0.349648 0.005071 -0.011470 4 C -0.033236 -0.032044 -0.000241 0.000136 5 O 0.003687 -0.003855 0.000002 0.000003 6 C 0.000200 0.001823 0.000000 -0.000001 7 C -0.000012 -0.001157 0.000000 0.000000 8 O 0.000011 0.003655 0.000000 0.000001 9 C 0.000004 -0.000552 -0.000002 -0.000011 10 C -0.000029 -0.000394 -0.000277 -0.000063 11 O 0.000246 0.011132 0.003269 -0.001219 12 C -0.000525 0.001310 -0.046614 -0.044109 13 H 0.000012 0.000340 -0.002731 0.006841 14 H 0.000057 -0.000097 0.006357 -0.001331 15 H 0.000001 0.000100 0.000037 0.000008 16 H 0.000000 -0.000033 0.000005 -0.000009 17 H 0.000063 -0.000721 0.000052 0.000055 18 H 0.000000 0.000063 0.000000 0.000000 19 H 0.000000 0.000055 0.000000 0.000000 20 H 0.000000 0.000052 0.000000 0.000000 21 H 0.000039 0.000174 0.000000 0.000000 22 H -0.000825 0.003470 0.000000 -0.000004 23 H -0.000629 0.005485 -0.000051 0.000037 24 H 0.004377 -0.000041 0.000005 0.000028 25 H 0.679508 -0.048306 0.000802 0.007421 26 H -0.048306 0.584896 -0.000332 0.001848 27 H 0.000802 -0.000332 0.610933 -0.036421 28 H 0.007421 0.001848 -0.036421 0.622046 Mulliken charges: 1 1 C -0.037424 2 O -0.476831 3 C -0.030314 4 C -0.048091 5 O -0.468494 6 C -0.020994 7 C -0.037424 8 O -0.476831 9 C -0.030314 10 C -0.048091 11 O -0.468494 12 C -0.020994 13 H 0.134446 14 H 0.118203 15 H 0.122119 16 H 0.157740 17 H 0.164726 18 H 0.111638 19 H 0.136386 20 H 0.136891 21 H 0.118203 22 H 0.134446 23 H 0.157740 24 H 0.122119 25 H 0.111638 26 H 0.164726 27 H 0.136891 28 H 0.136386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235852 2 O -0.476831 3 C 0.246050 4 C 0.231768 5 O -0.468494 6 C 0.231655 7 C 0.235852 8 O -0.476831 9 C 0.246050 10 C 0.231768 11 O -0.468494 12 C 0.231655 APT charges: 1 1 C 0.524206 2 O -0.749661 3 C 0.467525 4 C 0.531135 5 O -0.757581 6 C 0.489677 7 C 0.524206 8 O -0.749661 9 C 0.467525 10 C 0.531135 11 O -0.757581 12 C 0.489677 13 H -0.049833 14 H -0.103010 15 H -0.073898 16 H -0.031984 17 H -0.018086 18 H -0.106042 19 H -0.051148 20 H -0.071300 21 H -0.103010 22 H -0.049833 23 H -0.031984 24 H -0.073898 25 H -0.106042 26 H -0.018086 27 H -0.071300 28 H -0.051148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401758 2 O -0.749661 3 C 0.343396 4 C 0.425254 5 O -0.757581 6 C 0.336834 7 C 0.401758 8 O -0.749661 9 C 0.343396 10 C 0.425254 11 O -0.757581 12 C 0.336834 Electronic spatial extent (au): = 2241.8235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3438 YY= -68.7217 ZZ= -69.0558 XY= 3.5354 XZ= 6.9920 YZ= -1.3968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3034 YY= 1.3188 ZZ= 0.9846 XY= 3.5354 XZ= 6.9920 YZ= -1.3968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.1747 YYYY= -1215.8764 ZZZZ= -1318.2440 XXXY= 88.0761 XXXZ= -189.4137 YYYX= 103.8205 YYYZ= 38.3803 ZZZX= -166.7706 ZZZY= 26.9304 XXYY= -263.8162 XXZZ= -266.5202 YYZZ= -384.7109 XXYZ= 7.0126 YYXZ= -57.6564 ZZXY= 16.1212 N-N= 8.143620955759D+02 E-N=-3.066369089431D+03 KE= 6.098393556261D+02 Symmetry AG KE= 3.048954012731D+02 Symmetry AU KE= 3.049439543530D+02 Exact polarizability: 86.146 -2.774 105.541 13.714 -2.953 105.457 Approx polarizability: 131.795 -1.314 131.302 6.704 -2.790 131.148 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.6053 -0.0011 -0.0004 0.0002 6.0918 9.4431 Low frequencies --- 42.7429 55.2961 96.4534 Diagonal vibrational polarizability: 7.8810579 94.3522231 30.1779136 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 AG AU AU Frequencies -- 41.9108 55.2961 96.4534 Red. masses -- 6.2208 2.6438 3.4282 Frc consts -- 0.0064 0.0048 0.0188 IR Inten -- 0.0000 7.4338 6.9558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.12 -0.01 0.02 0.10 0.02 -0.05 2 8 -0.01 0.26 -0.02 0.00 0.06 0.02 0.07 0.18 -0.05 3 6 -0.02 0.18 0.00 0.05 -0.07 -0.09 0.04 -0.08 0.01 4 6 -0.06 0.01 -0.04 0.13 0.02 -0.06 -0.09 -0.05 0.00 5 8 -0.02 -0.03 -0.22 0.01 0.05 0.01 -0.07 -0.06 0.02 6 6 0.01 0.02 -0.18 -0.07 -0.04 0.09 -0.05 -0.01 0.08 7 6 0.00 -0.06 0.02 -0.12 -0.01 0.02 0.10 0.02 -0.05 8 8 0.01 -0.26 0.02 0.00 0.06 0.02 0.07 0.18 -0.05 9 6 0.02 -0.18 0.00 0.05 -0.07 -0.09 0.04 -0.08 0.01 10 6 0.06 -0.01 0.04 0.13 0.02 -0.06 -0.09 -0.05 0.00 11 8 0.02 0.03 0.22 0.01 0.05 0.01 -0.07 -0.06 0.02 12 6 -0.01 -0.02 0.18 -0.07 -0.04 0.09 -0.05 -0.01 0.08 13 1 0.04 0.03 0.30 0.01 -0.09 0.18 -0.02 0.09 0.22 14 1 -0.08 -0.17 0.19 -0.17 -0.10 0.11 -0.17 -0.08 0.10 15 1 0.09 0.03 -0.04 0.21 -0.05 -0.14 -0.16 -0.02 0.08 16 1 0.09 0.06 0.00 0.22 0.12 -0.02 -0.14 -0.07 -0.10 17 1 0.02 -0.22 0.06 -0.08 -0.17 -0.10 -0.08 -0.20 0.04 18 1 0.01 -0.19 -0.12 0.15 -0.13 -0.17 0.24 -0.17 0.03 19 1 0.00 0.00 0.08 -0.19 0.05 -0.08 0.16 -0.13 -0.09 20 1 0.00 -0.01 0.11 -0.20 -0.08 0.08 0.18 0.08 -0.12 21 1 0.08 0.17 -0.19 -0.17 -0.10 0.11 -0.17 -0.08 0.10 22 1 -0.04 -0.03 -0.30 0.01 -0.09 0.18 -0.02 0.09 0.22 23 1 -0.09 -0.06 0.00 0.22 0.12 -0.02 -0.14 -0.07 -0.10 24 1 -0.09 -0.03 0.04 0.21 -0.05 -0.14 -0.16 -0.02 0.08 25 1 -0.01 0.19 0.12 0.15 -0.13 -0.17 0.24 -0.17 0.03 26 1 -0.02 0.22 -0.06 -0.08 -0.17 -0.10 -0.08 -0.20 0.04 27 1 0.00 0.01 -0.11 -0.20 -0.08 0.08 0.18 0.08 -0.12 28 1 0.00 0.00 -0.08 -0.19 0.05 -0.08 0.16 -0.13 -0.09 4 5 6 AG AU AG Frequencies -- 117.4474 155.1354 174.1690 Red. masses -- 3.9374 3.1920 2.9306 Frc consts -- 0.0320 0.0453 0.0524 IR Inten -- 0.0000 12.2472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 0.08 0.00 0.04 -0.03 0.01 -0.02 0.00 2 8 0.05 -0.08 0.08 -0.06 0.01 -0.03 0.02 0.12 0.00 3 6 0.03 0.15 0.12 -0.05 -0.15 -0.04 0.01 -0.11 0.02 4 6 0.01 0.11 0.11 -0.03 0.01 -0.01 -0.08 0.01 0.04 5 8 0.00 0.10 0.04 0.04 0.03 0.18 -0.03 0.02 0.16 6 6 0.00 0.08 -0.08 0.09 0.05 -0.07 0.04 0.05 -0.09 7 6 -0.08 0.09 -0.08 0.00 0.04 -0.03 -0.01 0.02 0.00 8 8 -0.05 0.08 -0.08 -0.06 0.01 -0.03 -0.02 -0.12 0.00 9 6 -0.03 -0.15 -0.12 -0.05 -0.15 -0.04 -0.01 0.11 -0.02 10 6 -0.01 -0.11 -0.11 -0.03 0.01 -0.01 0.08 -0.01 -0.04 11 8 0.00 -0.10 -0.04 0.04 0.03 0.18 0.03 -0.02 -0.16 12 6 0.00 -0.08 0.08 0.09 0.05 -0.07 -0.04 -0.05 0.09 13 1 0.04 -0.06 0.15 -0.02 0.06 -0.25 0.08 -0.06 0.28 14 1 -0.09 -0.05 0.10 0.31 0.05 -0.12 -0.27 -0.09 0.14 15 1 0.00 -0.09 -0.14 -0.03 0.11 -0.06 0.14 -0.09 -0.08 16 1 0.00 -0.09 -0.12 -0.04 0.01 -0.06 0.13 0.01 0.08 17 1 -0.17 -0.25 -0.15 -0.18 -0.28 0.00 0.13 0.25 -0.06 18 1 0.13 -0.23 -0.15 0.10 -0.23 -0.15 -0.20 0.21 0.03 19 1 -0.12 0.16 -0.09 -0.01 0.11 0.03 0.00 0.07 0.05 20 1 -0.14 0.03 -0.05 -0.02 0.01 -0.05 -0.01 0.03 0.02 21 1 0.09 0.05 -0.10 0.31 0.05 -0.12 0.27 0.09 -0.14 22 1 -0.04 0.06 -0.15 -0.02 0.06 -0.25 -0.08 0.06 -0.28 23 1 0.00 0.09 0.12 -0.04 0.01 -0.06 -0.13 -0.01 -0.08 24 1 0.00 0.09 0.14 -0.03 0.11 -0.06 -0.14 0.09 0.08 25 1 -0.13 0.23 0.15 0.10 -0.23 -0.15 0.20 -0.21 -0.03 26 1 0.17 0.25 0.15 -0.18 -0.28 0.00 -0.13 -0.25 0.06 27 1 0.14 -0.03 0.05 -0.02 0.01 -0.05 0.01 -0.03 -0.02 28 1 0.12 -0.16 0.09 -0.01 0.11 0.03 0.00 -0.07 -0.05 7 8 9 AU AG AG Frequencies -- 223.0241 250.6365 253.7900 Red. masses -- 5.6370 2.9987 3.8589 Frc consts -- 0.1652 0.1110 0.1464 IR Inten -- 4.2616 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.08 0.03 -0.10 0.02 0.04 0.00 2 8 -0.15 0.20 -0.01 0.00 -0.01 -0.09 -0.13 0.15 0.01 3 6 -0.15 0.09 0.01 -0.05 0.06 0.02 -0.12 0.07 0.01 4 6 0.02 -0.07 0.01 -0.05 -0.04 0.02 0.10 0.07 0.03 5 8 0.16 -0.10 -0.03 0.12 -0.06 0.06 0.01 0.09 0.12 6 6 0.14 -0.10 0.05 0.13 -0.04 0.06 -0.06 -0.04 0.07 7 6 -0.02 -0.03 -0.02 -0.08 -0.03 0.10 -0.02 -0.04 0.00 8 8 -0.15 0.20 -0.01 0.00 0.01 0.09 0.13 -0.15 -0.01 9 6 -0.15 0.09 0.01 0.05 -0.06 -0.02 0.12 -0.07 -0.01 10 6 0.02 -0.07 0.01 0.05 0.04 -0.02 -0.10 -0.07 -0.03 11 8 0.16 -0.10 -0.03 -0.12 0.06 -0.06 -0.01 -0.09 -0.12 12 6 0.14 -0.10 0.05 -0.13 0.04 -0.06 0.06 0.04 -0.07 13 1 0.18 -0.13 0.07 -0.11 0.12 0.02 0.00 0.04 -0.18 14 1 0.10 -0.11 0.06 -0.18 0.00 -0.05 0.13 0.17 -0.08 15 1 0.08 -0.04 -0.10 0.10 -0.09 -0.02 -0.26 0.02 0.17 16 1 0.04 -0.16 0.18 0.13 0.15 -0.02 -0.24 -0.16 -0.23 17 1 -0.17 0.14 -0.10 -0.06 -0.16 -0.01 0.17 -0.06 0.05 18 1 -0.15 0.10 0.10 0.14 -0.12 -0.14 0.08 -0.05 0.01 19 1 -0.04 0.05 0.01 -0.20 0.20 0.04 -0.05 -0.06 -0.09 20 1 -0.07 -0.18 -0.17 -0.25 -0.21 0.16 -0.05 -0.01 0.11 21 1 0.10 -0.11 0.06 0.18 0.00 0.05 -0.13 -0.17 0.08 22 1 0.18 -0.13 0.07 0.11 -0.12 -0.02 0.00 -0.04 0.18 23 1 0.04 -0.16 0.18 -0.13 -0.15 0.02 0.24 0.16 0.23 24 1 0.08 -0.04 -0.10 -0.10 0.09 0.02 0.26 -0.02 -0.17 25 1 -0.15 0.10 0.10 -0.14 0.12 0.14 -0.08 0.05 -0.01 26 1 -0.17 0.14 -0.10 0.06 0.16 0.01 -0.17 0.06 -0.05 27 1 -0.07 -0.18 -0.17 0.25 0.21 -0.16 0.05 0.01 -0.11 28 1 -0.04 0.05 0.01 0.20 -0.20 -0.04 0.05 0.06 0.09 10 11 12 AU AG AU Frequencies -- 296.9236 347.6675 348.6679 Red. masses -- 2.9475 2.2697 1.9509 Frc consts -- 0.1531 0.1616 0.1397 IR Inten -- 3.9647 0.0000 6.3249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.11 -0.11 0.02 -0.02 0.10 0.01 0.03 2 8 0.01 0.05 0.10 0.09 0.06 -0.02 -0.08 -0.01 0.04 3 6 0.05 -0.07 0.02 0.08 0.08 0.02 -0.06 -0.05 0.00 4 6 -0.04 -0.03 0.00 -0.03 0.02 0.02 0.08 0.00 0.00 5 8 0.00 -0.06 -0.15 0.01 0.01 0.06 -0.03 0.01 -0.06 6 6 0.06 0.07 -0.05 0.00 -0.01 0.09 -0.03 0.04 -0.01 7 6 -0.06 0.04 0.11 0.11 -0.02 0.02 0.10 0.01 0.03 8 8 0.01 0.05 0.10 -0.09 -0.06 0.02 -0.08 -0.01 0.04 9 6 0.05 -0.07 0.02 -0.08 -0.08 -0.02 -0.06 -0.05 0.00 10 6 -0.04 -0.03 0.00 0.03 -0.02 -0.02 0.08 0.00 0.00 11 8 0.00 -0.06 -0.15 -0.01 -0.01 -0.06 -0.03 0.01 -0.06 12 6 0.06 0.07 -0.05 0.00 0.01 -0.09 -0.03 0.04 -0.01 13 1 0.01 -0.01 -0.20 -0.04 -0.06 -0.21 -0.03 0.07 0.00 14 1 0.13 0.26 -0.06 0.09 0.10 -0.10 -0.03 0.09 0.00 15 1 -0.12 -0.02 0.12 0.12 -0.09 -0.11 0.21 -0.14 -0.12 16 1 -0.11 -0.08 -0.09 0.11 0.04 0.08 0.21 0.10 0.16 17 1 -0.08 -0.19 0.04 -0.14 -0.15 -0.01 -0.14 -0.12 -0.01 18 1 0.17 -0.14 -0.07 -0.03 -0.12 -0.12 0.00 -0.09 -0.09 19 1 -0.15 0.22 0.07 0.25 -0.20 0.17 0.24 -0.17 0.18 20 1 -0.17 -0.07 0.17 0.28 0.13 -0.13 0.28 0.18 -0.09 21 1 0.13 0.26 -0.06 -0.09 -0.10 0.10 -0.03 0.09 0.00 22 1 0.01 -0.01 -0.20 0.04 0.06 0.21 -0.03 0.07 0.00 23 1 -0.11 -0.08 -0.09 -0.11 -0.04 -0.08 0.21 0.10 0.16 24 1 -0.12 -0.02 0.12 -0.12 0.09 0.11 0.21 -0.14 -0.12 25 1 0.17 -0.14 -0.07 0.03 0.12 0.12 0.00 -0.09 -0.09 26 1 -0.08 -0.19 0.04 0.14 0.15 0.01 -0.14 -0.12 -0.01 27 1 -0.17 -0.07 0.17 -0.28 -0.13 0.13 0.28 0.18 -0.09 28 1 -0.15 0.22 0.07 -0.25 0.20 -0.17 0.24 -0.17 0.18 13 14 15 AU AG AG Frequencies -- 393.5318 413.6367 500.7961 Red. masses -- 2.2874 2.0217 2.5472 Frc consts -- 0.2087 0.2038 0.3764 IR Inten -- 7.3033 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.02 -0.03 0.05 -0.03 -0.09 -0.07 2 8 0.04 0.08 -0.01 -0.02 0.05 0.05 0.03 0.04 -0.04 3 6 0.03 0.04 0.04 0.01 -0.04 0.02 -0.02 -0.04 0.10 4 6 0.07 -0.06 0.05 -0.06 0.07 0.02 0.05 -0.04 0.12 5 8 -0.09 -0.03 0.05 0.08 0.03 -0.08 -0.01 -0.05 -0.06 6 6 -0.04 -0.02 -0.11 0.03 0.00 0.05 0.04 0.08 0.06 7 6 -0.04 -0.03 -0.01 -0.02 0.03 -0.05 0.03 0.09 0.07 8 8 0.04 0.08 -0.01 0.02 -0.05 -0.05 -0.03 -0.04 0.04 9 6 0.03 0.04 0.04 -0.01 0.04 -0.02 0.02 0.04 -0.10 10 6 0.07 -0.06 0.05 0.06 -0.07 -0.02 -0.05 0.04 -0.12 11 8 -0.09 -0.03 0.05 -0.08 -0.03 0.08 0.01 0.05 0.06 12 6 -0.04 -0.02 -0.11 -0.03 0.00 -0.05 -0.04 -0.08 -0.06 13 1 -0.17 -0.05 -0.35 -0.16 -0.02 -0.28 -0.04 -0.14 -0.10 14 1 0.19 0.11 -0.16 0.19 0.14 -0.10 0.03 -0.11 -0.07 15 1 0.19 -0.22 -0.04 0.17 -0.19 -0.13 -0.21 0.23 0.01 16 1 0.21 0.07 0.18 0.19 0.06 0.09 -0.21 -0.05 -0.35 17 1 0.05 0.10 -0.02 0.12 0.20 -0.12 0.05 0.11 -0.17 18 1 0.02 0.06 0.15 -0.14 0.13 0.14 -0.08 0.09 -0.09 19 1 -0.06 -0.04 -0.08 -0.08 0.13 -0.09 0.04 0.15 0.14 20 1 -0.05 -0.03 0.01 -0.10 -0.04 0.00 0.03 0.08 0.05 21 1 0.19 0.11 -0.16 -0.19 -0.14 0.10 -0.03 0.11 0.07 22 1 -0.17 -0.05 -0.35 0.16 0.02 0.28 0.04 0.14 0.10 23 1 0.21 0.07 0.18 -0.19 -0.06 -0.09 0.21 0.05 0.35 24 1 0.19 -0.22 -0.04 -0.17 0.19 0.13 0.21 -0.23 -0.01 25 1 0.02 0.06 0.15 0.14 -0.13 -0.14 0.08 -0.09 0.09 26 1 0.05 0.10 -0.02 -0.12 -0.20 0.12 -0.05 -0.11 0.17 27 1 -0.05 -0.03 0.01 0.10 0.04 0.00 -0.03 -0.08 -0.05 28 1 -0.06 -0.04 -0.08 0.08 -0.13 0.09 -0.04 -0.15 -0.14 16 17 18 AU AU AG Frequencies -- 521.1132 549.3433 571.3157 Red. masses -- 2.8837 2.1202 2.4854 Frc consts -- 0.4614 0.3770 0.4780 IR Inten -- 12.4420 15.4062 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.06 -0.01 0.13 -0.07 -0.01 0.13 -0.07 2 8 0.01 0.02 -0.03 0.02 -0.05 -0.06 0.01 -0.06 -0.06 3 6 -0.02 -0.04 0.09 -0.04 -0.04 0.05 -0.04 -0.03 0.05 4 6 -0.01 0.13 0.14 0.02 -0.05 0.06 -0.01 0.11 0.09 5 8 0.05 0.06 -0.07 -0.01 -0.04 -0.02 0.04 0.05 -0.05 6 6 -0.03 -0.06 -0.06 0.03 0.06 0.02 -0.03 -0.05 -0.03 7 6 -0.03 -0.08 -0.06 -0.01 0.13 -0.07 0.01 -0.13 0.07 8 8 0.01 0.02 -0.03 0.02 -0.05 -0.06 -0.01 0.06 0.06 9 6 -0.02 -0.04 0.09 -0.04 -0.04 0.05 0.04 0.03 -0.05 10 6 -0.01 0.13 0.14 0.02 -0.05 0.06 0.01 -0.11 -0.09 11 8 0.05 0.06 -0.07 -0.01 -0.04 -0.02 -0.04 -0.05 0.05 12 6 -0.03 -0.06 -0.06 0.03 0.06 0.02 0.03 0.05 0.03 13 1 0.03 -0.14 -0.03 0.08 0.18 0.21 0.04 0.21 0.19 14 1 -0.06 -0.09 -0.05 -0.12 -0.08 0.05 -0.09 -0.10 0.05 15 1 0.01 0.11 0.12 0.15 -0.18 -0.06 -0.02 -0.10 -0.04 16 1 -0.02 0.05 0.23 0.15 0.03 0.24 0.02 -0.05 -0.17 17 1 -0.13 -0.27 0.32 0.01 -0.03 0.09 0.07 0.17 -0.23 18 1 0.16 -0.16 -0.14 -0.04 -0.04 0.08 -0.05 0.10 0.14 19 1 -0.02 -0.13 -0.11 -0.13 0.35 -0.11 0.12 -0.34 0.09 20 1 -0.01 -0.05 -0.04 -0.18 -0.02 0.05 0.17 0.02 -0.04 21 1 -0.06 -0.09 -0.05 -0.12 -0.08 0.05 0.09 0.10 -0.05 22 1 0.03 -0.14 -0.03 0.08 0.18 0.21 -0.04 -0.21 -0.19 23 1 -0.02 0.05 0.23 0.15 0.03 0.24 -0.02 0.05 0.17 24 1 0.01 0.11 0.12 0.15 -0.18 -0.06 0.02 0.10 0.04 25 1 0.16 -0.16 -0.14 -0.04 -0.04 0.08 0.05 -0.10 -0.14 26 1 -0.13 -0.27 0.32 0.01 -0.03 0.09 -0.07 -0.17 0.23 27 1 -0.01 -0.05 -0.04 -0.18 -0.02 0.05 -0.17 -0.02 0.04 28 1 -0.02 -0.13 -0.11 -0.13 0.35 -0.11 -0.12 0.34 -0.09 19 20 21 AU AG AG Frequencies -- 805.9853 820.7712 845.9034 Red. masses -- 2.4473 2.6211 2.1981 Frc consts -- 0.9367 1.0404 0.9267 IR Inten -- 2.6860 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.06 -0.06 0.09 -0.05 -0.04 0.04 0.06 2 8 -0.07 0.00 0.04 -0.07 -0.01 0.05 0.08 -0.01 -0.03 3 6 0.08 -0.03 0.03 0.11 0.05 -0.03 -0.05 0.04 -0.03 4 6 0.07 -0.07 0.05 0.04 0.06 0.06 -0.08 0.08 -0.04 5 8 0.07 0.01 0.00 -0.10 -0.03 0.00 -0.07 -0.02 0.01 6 6 -0.08 -0.01 -0.08 0.06 0.02 0.08 0.08 -0.04 -0.03 7 6 -0.05 0.10 -0.06 0.06 -0.09 0.05 0.04 -0.04 -0.06 8 8 -0.07 0.00 0.04 0.07 0.01 -0.05 -0.08 0.01 0.03 9 6 0.08 -0.03 0.03 -0.11 -0.05 0.03 0.05 -0.04 0.03 10 6 0.07 -0.07 0.05 -0.04 -0.06 -0.06 0.08 -0.08 0.04 11 8 0.07 0.01 0.00 0.10 0.03 0.00 0.07 0.02 -0.01 12 6 -0.08 -0.01 -0.08 -0.06 -0.02 -0.08 -0.08 0.04 0.03 13 1 0.01 -0.03 0.05 0.05 -0.06 0.06 -0.09 -0.13 -0.13 14 1 -0.13 -0.23 -0.07 -0.14 -0.24 -0.07 0.06 0.18 0.01 15 1 -0.13 0.07 0.28 0.06 0.01 -0.27 -0.13 0.09 0.28 16 1 -0.11 -0.17 -0.20 0.01 -0.07 0.09 -0.11 -0.18 -0.24 17 1 0.05 0.06 -0.14 0.02 0.04 0.05 0.04 0.08 -0.16 18 1 -0.02 0.02 0.11 -0.12 -0.02 0.22 -0.06 0.03 0.13 19 1 0.08 -0.09 0.06 -0.10 0.15 -0.09 -0.03 0.20 0.01 20 1 0.13 0.32 -0.08 -0.15 -0.33 0.10 -0.09 -0.23 -0.10 21 1 -0.13 -0.23 -0.07 0.14 0.24 0.07 -0.06 -0.18 -0.01 22 1 0.01 -0.03 0.05 -0.05 0.06 -0.06 0.09 0.13 0.13 23 1 -0.11 -0.17 -0.20 -0.01 0.07 -0.09 0.11 0.18 0.24 24 1 -0.13 0.07 0.28 -0.06 -0.01 0.27 0.13 -0.09 -0.28 25 1 -0.02 0.02 0.11 0.12 0.02 -0.22 0.06 -0.03 -0.13 26 1 0.05 0.06 -0.14 -0.02 -0.04 -0.05 -0.04 -0.08 0.16 27 1 0.13 0.32 -0.08 0.15 0.33 -0.10 0.09 0.23 0.10 28 1 0.08 -0.09 0.06 0.10 -0.15 0.09 0.03 -0.20 -0.01 22 23 24 AU AG AU Frequencies -- 865.2559 914.9006 924.4082 Red. masses -- 2.5593 2.3807 2.1471 Frc consts -- 1.1289 1.1741 1.0810 IR Inten -- 37.3222 0.0000 43.2425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 0.01 0.09 0.00 -0.07 0.04 0.01 2 8 0.08 0.01 -0.04 0.02 0.02 0.07 0.00 -0.03 -0.07 3 6 -0.08 -0.07 0.06 -0.03 -0.07 0.09 0.02 0.05 -0.08 4 6 -0.05 -0.06 -0.07 -0.04 -0.01 -0.10 0.01 0.00 0.08 5 8 0.10 0.06 -0.01 0.00 0.06 -0.03 0.03 -0.06 0.00 6 6 -0.07 0.03 0.02 0.04 0.08 0.10 -0.02 0.04 0.11 7 6 -0.05 0.02 0.05 -0.01 -0.09 0.00 -0.07 0.04 0.01 8 8 0.08 0.01 -0.04 -0.02 -0.02 -0.07 0.00 -0.03 -0.07 9 6 -0.08 -0.07 0.06 0.03 0.07 -0.09 0.02 0.05 -0.08 10 6 -0.05 -0.06 -0.07 0.04 0.01 0.10 0.01 0.00 0.08 11 8 0.10 0.06 -0.01 0.00 -0.06 0.03 0.03 -0.06 0.00 12 6 -0.07 0.03 0.02 -0.04 -0.08 -0.10 -0.02 0.04 0.11 13 1 -0.04 -0.18 -0.12 0.02 -0.01 0.07 -0.12 -0.12 -0.20 14 1 0.03 0.15 0.00 -0.12 -0.34 -0.09 0.26 0.26 0.06 15 1 0.07 0.02 -0.30 -0.06 0.00 0.25 -0.02 -0.05 0.15 16 1 0.02 -0.05 0.08 -0.06 -0.12 0.06 -0.03 -0.10 0.12 17 1 0.07 0.05 0.07 -0.09 -0.06 -0.04 -0.05 -0.05 -0.01 18 1 -0.12 -0.02 0.35 0.08 0.01 -0.36 0.06 0.00 -0.27 19 1 0.02 -0.22 -0.05 -0.02 -0.12 -0.08 0.04 -0.23 -0.05 20 1 0.08 0.21 0.10 -0.03 -0.18 -0.12 0.09 0.20 -0.10 21 1 0.03 0.15 0.00 0.12 0.34 0.09 0.26 0.26 0.06 22 1 -0.04 -0.18 -0.12 -0.02 0.01 -0.07 -0.12 -0.12 -0.20 23 1 0.02 -0.05 0.08 0.06 0.12 -0.06 -0.03 -0.10 0.12 24 1 0.07 0.02 -0.30 0.06 0.00 -0.25 -0.02 -0.05 0.15 25 1 -0.12 -0.02 0.35 -0.08 -0.01 0.36 0.06 0.00 -0.27 26 1 0.07 0.05 0.07 0.09 0.06 0.04 -0.05 -0.05 -0.01 27 1 0.08 0.21 0.10 0.03 0.18 0.12 0.09 0.20 -0.10 28 1 0.02 -0.22 -0.05 0.02 0.12 0.08 0.04 -0.23 -0.05 25 26 27 AU AG AU Frequencies -- 954.3884 955.0172 1037.8075 Red. masses -- 2.0749 2.0132 2.5286 Frc consts -- 1.1135 1.0818 1.6046 IR Inten -- 44.1100 0.0000 37.7916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.03 0.07 -0.06 0.02 0.08 -0.04 0.09 2 8 0.05 -0.01 0.05 0.02 0.01 0.05 0.05 0.02 -0.04 3 6 -0.02 0.08 -0.04 -0.02 0.08 -0.05 -0.09 0.02 -0.09 4 6 -0.07 0.02 -0.04 -0.04 0.02 -0.03 0.04 -0.06 0.08 5 8 0.02 -0.06 0.03 0.02 -0.07 0.01 0.04 0.02 0.02 6 6 -0.01 -0.08 -0.07 -0.01 0.02 0.10 -0.09 0.03 -0.07 7 6 -0.01 0.09 0.03 -0.07 0.06 -0.02 0.08 -0.04 0.09 8 8 0.05 -0.01 0.05 -0.02 -0.01 -0.05 0.05 0.02 -0.04 9 6 -0.02 0.08 -0.04 0.02 -0.08 0.05 -0.09 0.02 -0.09 10 6 -0.07 0.02 -0.04 0.04 -0.02 0.03 0.04 -0.06 0.08 11 8 0.02 -0.06 0.03 -0.02 0.07 -0.01 0.04 0.02 0.02 12 6 -0.01 -0.08 -0.07 0.01 -0.02 -0.10 -0.09 0.03 -0.07 13 1 0.05 -0.09 0.03 0.10 0.14 0.19 -0.04 0.11 0.08 14 1 -0.06 -0.30 -0.07 -0.28 -0.16 -0.05 -0.23 0.02 -0.04 15 1 0.08 -0.08 -0.21 -0.04 0.07 0.10 -0.07 0.08 0.19 16 1 0.03 -0.01 0.23 -0.01 0.03 -0.15 -0.09 -0.25 0.05 17 1 -0.10 -0.12 0.17 0.13 0.10 -0.08 -0.15 0.02 -0.18 18 1 0.17 -0.03 -0.24 -0.14 0.02 0.27 -0.09 0.01 -0.20 19 1 0.05 0.02 0.12 0.03 -0.21 -0.07 -0.06 0.17 0.00 20 1 0.08 0.25 0.12 0.08 0.20 -0.15 -0.07 -0.13 0.29 21 1 -0.06 -0.30 -0.07 0.28 0.16 0.05 -0.23 0.02 -0.04 22 1 0.05 -0.09 0.03 -0.10 -0.14 -0.19 -0.04 0.11 0.08 23 1 0.03 -0.01 0.23 0.01 -0.03 0.15 -0.09 -0.25 0.05 24 1 0.08 -0.08 -0.21 0.04 -0.07 -0.10 -0.07 0.08 0.19 25 1 0.17 -0.03 -0.24 0.14 -0.02 -0.27 -0.09 0.01 -0.20 26 1 -0.10 -0.12 0.17 -0.13 -0.10 0.08 -0.15 0.02 -0.18 27 1 0.08 0.25 0.12 -0.08 -0.20 0.15 -0.07 -0.13 0.29 28 1 0.05 0.02 0.12 -0.03 0.21 0.07 -0.06 0.17 0.00 28 29 30 AG AG AU Frequencies -- 1057.7612 1063.6530 1069.3743 Red. masses -- 2.8762 2.4404 2.5882 Frc consts -- 1.8960 1.6267 1.7438 IR Inten -- 0.0000 0.0000 29.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.07 -0.04 0.02 -0.09 0.03 0.10 0.05 2 8 0.06 -0.01 -0.02 -0.04 -0.04 0.06 0.03 0.02 -0.03 3 6 -0.05 0.03 -0.10 0.08 0.09 0.06 -0.07 -0.09 -0.01 4 6 -0.02 -0.11 0.09 -0.06 -0.07 -0.08 0.07 0.12 0.02 5 8 0.06 0.05 0.01 0.05 0.02 0.04 -0.05 -0.06 -0.03 6 6 -0.05 0.13 -0.01 -0.06 0.01 -0.06 0.00 -0.11 0.03 7 6 0.00 -0.11 -0.07 0.04 -0.02 0.09 0.03 0.10 0.05 8 8 -0.06 0.01 0.02 0.04 0.04 -0.06 0.03 0.02 -0.03 9 6 0.05 -0.03 0.10 -0.08 -0.09 -0.06 -0.07 -0.09 -0.01 10 6 0.02 0.11 -0.09 0.06 0.07 0.08 0.07 0.12 0.02 11 8 -0.06 -0.05 -0.01 -0.05 -0.02 -0.04 -0.05 -0.06 -0.03 12 6 0.05 -0.13 0.01 0.06 -0.01 0.06 0.00 -0.11 0.03 13 1 0.04 -0.24 -0.09 -0.02 0.01 -0.06 -0.06 -0.19 -0.14 14 1 0.16 -0.23 -0.02 0.16 0.00 0.03 0.19 -0.13 -0.02 15 1 0.03 0.09 -0.10 -0.05 0.14 0.21 -0.03 0.23 0.10 16 1 0.04 0.23 -0.21 -0.03 0.09 -0.16 -0.04 0.11 -0.21 17 1 0.10 0.01 0.13 0.06 0.17 -0.29 0.10 0.13 -0.12 18 1 -0.01 0.00 0.20 -0.33 0.06 0.07 -0.29 0.04 0.11 19 1 -0.05 -0.05 -0.12 -0.03 0.09 0.02 0.01 0.12 0.02 20 1 -0.07 -0.22 -0.10 -0.02 -0.02 0.25 0.02 0.12 0.14 21 1 -0.16 0.23 0.02 -0.16 0.00 -0.03 0.19 -0.13 -0.02 22 1 -0.04 0.24 0.09 0.02 -0.01 0.06 -0.06 -0.19 -0.14 23 1 -0.04 -0.23 0.21 0.03 -0.09 0.16 -0.04 0.11 -0.21 24 1 -0.03 -0.09 0.10 0.05 -0.14 -0.21 -0.03 0.23 0.10 25 1 0.01 0.00 -0.20 0.33 -0.06 -0.07 -0.29 0.04 0.11 26 1 -0.10 -0.01 -0.13 -0.06 -0.17 0.29 0.10 0.13 -0.12 27 1 0.07 0.22 0.10 0.02 0.02 -0.25 0.02 0.12 0.14 28 1 0.05 0.05 0.12 0.03 -0.09 -0.02 0.01 0.12 0.02 31 32 33 AU AG AG Frequencies -- 1104.1003 1123.7674 1140.3031 Red. masses -- 2.2616 2.7409 2.2883 Frc consts -- 1.6243 2.0394 1.7531 IR Inten -- 100.7035 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.08 0.05 -0.01 0.04 0.10 0.03 -0.09 2 8 0.01 0.02 -0.04 -0.07 0.00 -0.03 0.01 -0.02 0.08 3 6 0.05 -0.06 -0.09 0.12 -0.02 -0.05 -0.07 0.04 0.00 4 6 -0.09 -0.01 0.09 -0.13 -0.06 0.06 0.04 -0.04 -0.01 5 8 -0.02 0.04 -0.01 -0.02 0.09 -0.02 -0.06 0.02 0.01 6 6 0.09 -0.01 -0.04 0.10 -0.04 0.01 0.11 0.02 -0.05 7 6 -0.06 -0.02 0.08 -0.05 0.01 -0.04 -0.10 -0.03 0.09 8 8 0.01 0.02 -0.04 0.07 0.00 0.03 -0.01 0.02 -0.08 9 6 0.05 -0.06 -0.09 -0.12 0.02 0.05 0.07 -0.04 0.00 10 6 -0.09 -0.01 0.09 0.13 0.06 -0.06 -0.04 0.04 0.01 11 8 -0.02 0.04 -0.01 0.02 -0.09 0.02 0.06 -0.02 -0.01 12 6 0.09 -0.01 -0.04 -0.10 0.04 -0.01 -0.11 -0.02 0.05 13 1 0.22 -0.05 0.14 -0.17 0.20 0.00 -0.24 -0.03 -0.19 14 1 -0.15 -0.10 0.00 0.00 0.01 -0.02 0.20 0.05 -0.01 15 1 0.04 -0.17 0.01 -0.04 0.32 0.03 0.06 0.04 -0.15 16 1 0.08 0.20 0.18 -0.12 -0.24 -0.22 0.00 0.00 0.15 17 1 0.19 0.14 -0.22 -0.13 -0.06 0.17 0.23 0.05 0.08 18 1 -0.17 0.06 0.06 0.03 -0.05 0.00 -0.07 0.03 0.07 19 1 0.06 -0.13 0.22 0.03 -0.19 -0.07 0.07 -0.18 0.31 20 1 0.09 0.11 -0.07 0.05 0.18 0.05 0.10 0.11 -0.19 21 1 -0.15 -0.10 0.00 0.00 -0.01 0.02 -0.20 -0.05 0.01 22 1 0.22 -0.05 0.14 0.17 -0.20 0.00 0.24 0.03 0.19 23 1 0.08 0.20 0.18 0.12 0.24 0.22 0.00 0.00 -0.15 24 1 0.04 -0.17 0.01 0.04 -0.32 -0.03 -0.06 -0.04 0.15 25 1 -0.17 0.06 0.06 -0.03 0.05 0.00 0.07 -0.03 -0.07 26 1 0.19 0.14 -0.22 0.13 0.06 -0.17 -0.23 -0.05 -0.08 27 1 0.09 0.11 -0.07 -0.05 -0.18 -0.05 -0.10 -0.11 0.19 28 1 0.06 -0.13 0.22 -0.03 0.19 0.07 -0.07 0.18 -0.31 34 35 36 AG AU AU Frequencies -- 1154.9466 1162.6336 1169.0008 Red. masses -- 3.4237 3.5627 3.9820 Frc consts -- 2.6907 2.8374 3.2062 IR Inten -- 0.0000 244.3232 185.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.13 0.03 -0.02 -0.15 0.02 0.06 -0.08 2 8 -0.03 -0.01 -0.14 0.04 0.02 0.17 0.06 -0.03 0.08 3 6 -0.01 0.09 0.12 -0.02 -0.07 -0.12 -0.09 0.04 -0.04 4 6 0.08 -0.11 -0.06 -0.08 0.07 0.06 -0.01 -0.14 0.04 5 8 -0.05 0.09 -0.02 0.06 -0.05 -0.01 -0.07 0.17 -0.04 6 6 0.05 -0.05 0.05 -0.06 0.05 0.02 0.10 -0.12 0.06 7 6 0.01 0.02 -0.13 0.03 -0.02 -0.15 0.02 0.06 -0.08 8 8 0.03 0.01 0.14 0.04 0.02 0.17 0.06 -0.03 0.08 9 6 0.01 -0.09 -0.12 -0.02 -0.07 -0.12 -0.09 0.04 -0.04 10 6 -0.08 0.11 0.06 -0.08 0.07 0.06 -0.01 -0.14 0.04 11 8 0.05 -0.09 0.02 0.06 -0.05 -0.01 -0.07 0.17 -0.04 12 6 -0.05 0.05 -0.05 -0.06 0.05 0.02 0.10 -0.12 0.06 13 1 0.05 0.04 0.10 -0.14 0.13 -0.06 0.04 -0.29 -0.16 14 1 -0.13 -0.06 -0.02 0.11 -0.01 -0.01 0.16 0.03 0.03 15 1 0.09 -0.01 -0.14 0.07 -0.01 -0.13 -0.10 -0.14 0.19 16 1 0.03 0.14 0.25 0.01 0.09 0.24 0.00 -0.03 -0.07 17 1 0.27 0.19 -0.22 0.17 0.16 -0.26 -0.29 -0.04 -0.19 18 1 -0.24 0.07 0.10 -0.21 0.06 0.04 0.11 -0.05 -0.03 19 1 0.03 -0.02 -0.11 -0.03 -0.03 -0.27 0.02 -0.02 -0.18 20 1 -0.01 -0.01 -0.11 -0.05 -0.07 0.03 -0.01 0.06 0.03 21 1 0.13 0.06 0.02 0.11 -0.01 -0.01 0.16 0.03 0.03 22 1 -0.05 -0.04 -0.10 -0.14 0.13 -0.06 0.04 -0.29 -0.16 23 1 -0.03 -0.14 -0.25 0.01 0.09 0.24 0.00 -0.03 -0.07 24 1 -0.09 0.01 0.14 0.07 -0.01 -0.13 -0.10 -0.14 0.19 25 1 0.24 -0.07 -0.10 -0.21 0.06 0.04 0.11 -0.05 -0.03 26 1 -0.27 -0.19 0.22 0.17 0.16 -0.26 -0.29 -0.04 -0.19 27 1 0.01 0.01 0.11 -0.05 -0.07 0.03 -0.01 0.06 0.03 28 1 -0.03 0.02 0.11 -0.03 -0.03 -0.27 0.02 -0.02 -0.18 37 38 39 AG AU AG Frequencies -- 1186.4811 1196.9840 1277.7444 Red. masses -- 3.5167 2.7717 1.1297 Frc consts -- 2.9168 2.3397 1.0867 IR Inten -- 0.0000 80.7647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.07 0.12 0.05 0.04 0.00 0.01 0.01 2 8 -0.09 0.00 -0.09 -0.09 0.00 -0.04 0.00 -0.03 -0.01 3 6 0.09 0.00 0.06 0.12 -0.01 0.00 0.00 0.03 0.00 4 6 0.02 0.08 -0.05 -0.09 -0.03 0.01 -0.02 0.03 0.01 5 8 0.02 -0.13 0.04 0.04 0.06 -0.02 0.03 -0.02 -0.01 6 6 0.03 0.14 -0.05 -0.09 -0.09 0.04 -0.02 0.01 0.01 7 6 -0.10 -0.08 -0.07 0.12 0.05 0.04 0.00 -0.01 -0.01 8 8 0.09 0.00 0.09 -0.09 0.00 -0.04 0.00 0.03 0.01 9 6 -0.09 0.00 -0.06 0.12 -0.01 0.00 0.00 -0.03 0.00 10 6 -0.02 -0.08 0.05 -0.09 -0.03 0.01 0.02 -0.03 -0.01 11 8 -0.02 0.13 -0.04 0.04 0.06 -0.02 -0.03 0.02 0.01 12 6 -0.03 -0.14 0.05 -0.09 -0.09 0.04 0.02 -0.01 -0.01 13 1 -0.13 -0.27 -0.22 -0.21 -0.15 -0.20 0.07 -0.10 0.01 14 1 0.16 0.02 0.01 0.17 0.00 -0.02 -0.09 0.14 0.02 15 1 -0.04 0.01 0.04 0.04 -0.15 -0.10 0.00 0.07 -0.04 16 1 -0.04 -0.11 0.08 0.03 0.02 0.21 -0.05 -0.20 0.07 17 1 -0.14 0.01 -0.17 0.16 0.02 0.01 0.30 0.02 0.32 18 1 0.03 -0.02 0.06 0.00 0.03 -0.03 -0.29 0.07 -0.33 19 1 0.01 -0.36 -0.09 -0.03 0.37 0.03 0.00 -0.01 -0.01 20 1 0.05 0.13 -0.02 -0.07 -0.18 0.03 -0.01 0.00 0.04 21 1 -0.16 -0.02 -0.01 0.17 0.00 -0.02 0.09 -0.14 -0.02 22 1 0.13 0.27 0.22 -0.21 -0.15 -0.20 -0.07 0.10 -0.01 23 1 0.04 0.11 -0.08 0.03 0.02 0.21 0.05 0.20 -0.07 24 1 0.04 -0.01 -0.04 0.04 -0.15 -0.10 0.00 -0.07 0.04 25 1 -0.03 0.02 -0.06 0.00 0.03 -0.03 0.29 -0.07 0.33 26 1 0.14 -0.01 0.17 0.16 0.02 0.01 -0.30 -0.02 -0.32 27 1 -0.05 -0.13 0.02 -0.07 -0.18 0.03 0.01 0.00 -0.04 28 1 -0.01 0.36 0.09 -0.03 0.37 0.03 0.00 0.01 0.01 40 41 42 AU AU AG Frequencies -- 1279.2396 1288.5245 1295.8665 Red. masses -- 1.1595 1.1408 1.1679 Frc consts -- 1.1180 1.1159 1.1555 IR Inten -- 25.1261 15.9427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.04 -0.01 0.01 -0.03 -0.02 0.01 2 8 0.01 0.02 0.02 0.03 0.00 0.00 0.03 0.00 -0.01 3 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 4 6 0.03 -0.03 -0.01 0.01 -0.01 0.01 0.01 0.02 0.01 5 8 -0.03 0.02 0.00 0.00 0.02 -0.03 -0.01 -0.03 0.02 6 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.03 7 6 -0.01 0.01 -0.02 -0.04 -0.01 0.01 0.03 0.02 -0.01 8 8 0.01 0.02 0.02 0.03 0.00 0.00 -0.03 0.00 0.01 9 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 10 6 0.03 -0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 11 8 -0.03 0.02 0.00 0.00 0.02 -0.03 0.01 0.03 -0.02 12 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.03 13 1 0.01 0.00 0.00 -0.22 0.33 -0.03 -0.23 0.35 -0.03 14 1 -0.03 0.08 0.01 0.21 -0.25 -0.03 0.26 -0.31 -0.04 15 1 0.00 0.08 -0.03 0.01 0.14 -0.07 0.00 -0.01 -0.02 16 1 -0.07 -0.25 0.09 -0.03 -0.12 0.08 0.00 -0.04 0.06 17 1 0.32 0.02 0.34 -0.03 0.00 -0.04 0.06 0.01 0.03 18 1 -0.27 0.05 -0.31 0.09 -0.03 0.12 -0.08 0.02 -0.11 19 1 0.03 0.00 0.05 0.05 0.07 0.32 -0.04 -0.07 -0.30 20 1 0.00 -0.02 -0.10 0.00 -0.07 -0.21 0.00 0.05 0.15 21 1 -0.03 0.08 0.01 0.21 -0.25 -0.03 -0.26 0.31 0.04 22 1 0.01 0.00 0.00 -0.22 0.33 -0.03 0.23 -0.35 0.03 23 1 -0.07 -0.25 0.09 -0.03 -0.12 0.08 0.00 0.04 -0.06 24 1 0.00 0.08 -0.03 0.01 0.14 -0.07 0.00 0.01 0.02 25 1 -0.27 0.05 -0.31 0.09 -0.03 0.12 0.08 -0.02 0.11 26 1 0.32 0.02 0.34 -0.03 0.00 -0.04 -0.06 -0.01 -0.03 27 1 0.00 -0.02 -0.10 0.00 -0.07 -0.21 0.00 -0.05 -0.15 28 1 0.03 0.00 0.05 0.05 0.07 0.32 0.04 0.07 0.30 43 44 45 AU AG AG Frequencies -- 1318.5501 1335.2460 1335.6783 Red. masses -- 1.0992 1.1765 1.1515 Frc consts -- 1.1259 1.2359 1.2104 IR Inten -- 3.3190 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.00 0.00 2 8 0.01 -0.02 0.01 0.04 0.00 0.02 0.00 0.01 -0.01 3 6 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.02 4 6 0.01 0.02 0.02 0.01 -0.02 -0.01 -0.02 0.00 -0.02 5 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 -0.01 0.01 6 6 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.04 0.01 0.00 7 6 0.00 0.03 -0.01 0.02 -0.02 0.02 0.01 0.00 0.00 8 8 0.01 -0.02 0.01 -0.04 0.00 -0.02 0.00 -0.01 0.01 9 6 0.01 0.00 -0.02 0.04 0.00 0.01 0.02 0.00 -0.02 10 6 0.01 0.02 0.02 -0.01 0.02 0.01 0.02 0.00 0.02 11 8 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.04 0.01 -0.01 12 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.00 13 1 0.09 -0.20 -0.01 0.01 -0.09 -0.02 -0.01 0.14 0.04 14 1 -0.23 0.31 0.04 -0.19 0.27 0.03 0.05 -0.06 0.00 15 1 0.04 0.23 -0.15 0.04 0.16 -0.14 0.04 0.38 -0.22 16 1 -0.06 -0.15 0.12 -0.03 -0.10 0.13 -0.08 -0.30 0.22 17 1 -0.04 0.01 -0.10 -0.07 0.01 -0.16 0.00 0.01 -0.07 18 1 0.15 -0.03 0.19 0.08 -0.01 0.08 0.13 -0.03 0.15 19 1 0.02 0.10 0.11 -0.05 -0.14 -0.27 0.01 0.14 0.14 20 1 0.00 -0.10 -0.27 0.01 0.13 0.38 0.00 -0.10 -0.19 21 1 -0.23 0.31 0.04 0.19 -0.27 -0.03 -0.05 0.06 0.00 22 1 0.09 -0.20 -0.01 -0.01 0.09 0.02 0.01 -0.14 -0.04 23 1 -0.06 -0.15 0.12 0.03 0.10 -0.13 0.08 0.30 -0.22 24 1 0.04 0.23 -0.15 -0.04 -0.16 0.14 -0.04 -0.38 0.22 25 1 0.15 -0.03 0.19 -0.08 0.01 -0.08 -0.13 0.03 -0.15 26 1 -0.04 0.01 -0.10 0.07 -0.01 0.16 0.00 -0.01 0.07 27 1 0.00 -0.10 -0.27 -0.01 -0.13 -0.38 0.00 0.10 0.19 28 1 0.02 0.10 0.11 0.05 0.14 0.27 -0.01 -0.14 -0.14 46 47 48 AU AG AU Frequencies -- 1350.7179 1392.5100 1407.3852 Red. masses -- 1.1937 1.2043 1.2464 Frc consts -- 1.2832 1.3758 1.4546 IR Inten -- 68.6897 0.0000 76.6854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.03 0.03 0.00 0.03 0.03 2 8 0.04 0.00 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 3 6 -0.04 0.00 -0.01 0.01 0.01 0.04 0.02 0.01 0.06 4 6 -0.01 0.01 -0.01 -0.02 -0.03 0.04 -0.02 -0.04 0.04 5 8 0.04 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 6 6 -0.04 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 -0.01 7 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.03 0.00 0.03 0.03 8 8 0.04 0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 0.00 9 6 -0.04 0.00 -0.01 -0.01 -0.01 -0.04 0.02 0.01 0.06 10 6 -0.01 0.01 -0.01 0.02 0.03 -0.04 -0.02 -0.04 0.04 11 8 0.04 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 12 6 -0.04 0.00 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.01 13 1 -0.01 -0.08 -0.04 0.07 -0.11 0.00 -0.06 0.10 -0.01 14 1 -0.07 0.10 0.01 0.06 -0.19 -0.03 -0.05 0.01 -0.01 15 1 -0.04 -0.31 0.21 -0.08 -0.18 0.23 0.09 0.19 -0.27 16 1 0.06 0.26 -0.22 -0.03 -0.20 0.20 0.02 0.20 -0.22 17 1 0.02 -0.02 0.12 0.12 -0.01 0.14 -0.13 0.03 -0.18 18 1 -0.06 0.01 -0.04 0.12 -0.03 0.25 -0.15 0.03 -0.33 19 1 0.04 0.16 0.27 0.01 0.11 0.15 -0.01 -0.08 -0.12 20 1 0.00 -0.12 -0.28 0.05 0.19 0.28 -0.03 -0.11 -0.21 21 1 -0.07 0.10 0.01 -0.06 0.19 0.03 -0.05 0.01 -0.01 22 1 -0.01 -0.08 -0.04 -0.07 0.11 0.00 -0.06 0.10 -0.01 23 1 0.06 0.26 -0.22 0.03 0.20 -0.20 0.02 0.20 -0.22 24 1 -0.04 -0.31 0.21 0.08 0.18 -0.23 0.09 0.19 -0.27 25 1 -0.06 0.01 -0.04 -0.12 0.03 -0.25 -0.15 0.03 -0.33 26 1 0.02 -0.02 0.12 -0.12 0.01 -0.14 -0.13 0.03 -0.18 27 1 0.00 -0.12 -0.28 -0.05 -0.19 -0.28 -0.03 -0.11 -0.21 28 1 0.04 0.16 0.27 -0.01 -0.11 -0.15 -0.01 -0.08 -0.12 49 50 51 AU AG AG Frequencies -- 1416.1715 1430.1051 1443.6784 Red. masses -- 1.2497 1.3125 1.3163 Frc consts -- 1.4766 1.5815 1.6164 IR Inten -- 56.8350 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 -0.01 -0.05 -0.06 -0.02 0.01 0.00 2 8 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 3 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.02 -0.01 0.06 4 6 0.01 0.03 -0.04 -0.01 -0.05 0.06 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 6 6 -0.01 0.05 -0.01 0.00 -0.01 -0.02 -0.01 0.09 0.02 7 6 0.01 0.04 0.06 0.01 0.05 0.06 0.02 -0.01 0.00 8 8 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 9 6 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.01 -0.06 10 6 0.01 0.03 -0.04 0.01 0.05 -0.06 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 12 6 -0.01 0.05 -0.01 0.00 0.01 0.02 0.01 -0.09 -0.02 13 1 0.08 -0.16 -0.03 0.04 -0.09 0.00 -0.12 0.36 0.15 14 1 0.06 -0.29 -0.04 0.02 0.08 0.02 0.00 0.36 0.01 15 1 -0.05 -0.15 0.14 -0.09 -0.18 0.23 -0.07 -0.03 0.15 16 1 -0.03 -0.17 0.17 -0.02 -0.22 0.28 0.07 0.11 0.01 17 1 -0.07 -0.01 -0.09 -0.06 0.00 -0.10 0.11 -0.07 0.24 18 1 -0.07 0.01 0.01 -0.06 0.00 0.05 0.08 -0.01 0.23 19 1 -0.01 -0.17 -0.22 0.00 -0.21 -0.24 0.01 0.00 0.02 20 1 -0.08 -0.26 -0.31 -0.08 -0.22 -0.27 -0.04 -0.10 -0.01 21 1 0.06 -0.29 -0.04 -0.02 -0.08 -0.02 0.00 -0.36 -0.01 22 1 0.08 -0.16 -0.03 -0.04 0.09 0.00 0.12 -0.36 -0.15 23 1 -0.03 -0.17 0.17 0.02 0.22 -0.28 -0.07 -0.11 -0.01 24 1 -0.05 -0.15 0.14 0.09 0.18 -0.23 0.07 0.03 -0.15 25 1 -0.07 0.01 0.01 0.06 0.00 -0.05 -0.08 0.01 -0.23 26 1 -0.07 -0.01 -0.09 0.06 0.00 0.10 -0.11 0.07 -0.24 27 1 -0.08 -0.26 -0.31 0.08 0.22 0.27 0.04 0.10 0.01 28 1 -0.01 -0.17 -0.22 0.00 0.21 0.24 -0.01 0.00 -0.02 52 53 54 AU AG AU Frequencies -- 1449.0265 1455.9721 1456.8430 Red. masses -- 1.3853 1.4358 1.4023 Frc consts -- 1.7138 1.7933 1.7535 IR Inten -- 7.4195 0.0000 2.5364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.01 -0.05 -0.04 0.02 0.04 0.04 2 8 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 3 6 0.00 0.01 0.00 0.02 -0.02 0.08 -0.02 0.02 -0.09 4 6 0.00 -0.02 0.04 -0.01 0.03 -0.05 0.01 -0.03 0.06 5 8 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 6 6 -0.01 0.10 0.03 0.01 -0.05 -0.02 0.00 0.01 -0.01 7 6 0.01 -0.05 -0.03 0.01 0.05 0.04 0.02 0.04 0.04 8 8 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 9 6 0.00 0.01 0.00 -0.02 0.02 -0.08 -0.02 0.02 -0.09 10 6 0.00 -0.02 0.04 0.01 -0.03 0.05 0.01 -0.03 0.06 11 8 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 0.10 0.03 -0.01 0.05 0.02 0.00 0.01 -0.01 13 1 0.13 -0.41 -0.17 0.07 -0.23 -0.08 0.00 0.01 0.00 14 1 0.00 -0.33 0.01 0.02 -0.13 0.01 0.01 -0.09 -0.02 15 1 0.11 0.08 -0.19 0.07 0.09 -0.11 0.07 0.10 -0.11 16 1 -0.07 -0.03 -0.15 -0.04 0.06 -0.19 -0.01 0.15 -0.24 17 1 0.01 0.01 0.01 0.15 -0.08 0.31 0.16 -0.11 0.37 18 1 0.01 0.00 -0.07 0.14 -0.01 0.24 0.12 0.00 0.26 19 1 -0.01 0.19 0.17 0.04 -0.25 -0.19 0.04 -0.20 -0.15 20 1 0.05 0.05 0.06 -0.11 -0.13 -0.01 -0.11 -0.17 -0.03 21 1 0.00 -0.33 0.01 -0.02 0.13 -0.01 0.01 -0.09 -0.02 22 1 0.13 -0.41 -0.17 -0.07 0.23 0.08 0.00 0.01 0.00 23 1 -0.07 -0.03 -0.15 0.04 -0.06 0.19 -0.01 0.15 -0.24 24 1 0.11 0.08 -0.19 -0.07 -0.09 0.11 0.07 0.10 -0.11 25 1 0.01 0.00 -0.07 -0.14 0.01 -0.24 0.12 0.00 0.26 26 1 0.01 0.01 0.01 -0.15 0.08 -0.31 0.16 -0.11 0.37 27 1 0.05 0.05 0.06 0.11 0.13 0.01 -0.11 -0.17 -0.03 28 1 -0.01 0.19 0.17 -0.04 0.25 0.19 0.04 -0.20 -0.15 55 56 57 AG AU AU Frequencies -- 1512.9810 1514.1173 1515.4384 Red. masses -- 1.0873 1.0851 1.0949 Frc consts -- 1.4665 1.4656 1.4816 IR Inten -- 0.0000 4.0000 6.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 4 6 0.00 0.04 0.03 0.00 0.04 0.03 0.00 -0.02 0.00 5 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 7 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 10 6 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.02 0.00 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 13 1 -0.05 -0.04 -0.11 0.07 0.06 0.17 0.03 0.02 0.06 14 1 -0.10 -0.08 0.02 0.16 0.09 -0.03 0.08 -0.02 -0.02 15 1 -0.25 0.32 0.17 0.26 -0.33 -0.18 -0.06 0.10 0.04 16 1 0.28 0.24 0.23 -0.29 -0.25 -0.23 0.07 0.07 0.04 17 1 0.05 0.06 -0.01 -0.06 -0.04 -0.02 -0.05 -0.11 0.11 18 1 0.05 -0.03 -0.07 -0.04 0.03 0.05 -0.09 0.05 0.08 19 1 0.10 -0.12 0.10 -0.04 0.04 -0.04 -0.26 0.28 -0.26 20 1 -0.12 -0.08 0.09 0.05 0.05 -0.03 0.30 0.22 -0.25 21 1 0.10 0.08 -0.02 0.16 0.09 -0.03 0.08 -0.02 -0.02 22 1 0.05 0.04 0.11 0.07 0.06 0.17 0.03 0.02 0.06 23 1 -0.28 -0.24 -0.23 -0.29 -0.25 -0.23 0.07 0.07 0.04 24 1 0.25 -0.32 -0.17 0.26 -0.33 -0.18 -0.06 0.10 0.04 25 1 -0.05 0.03 0.07 -0.04 0.03 0.05 -0.09 0.05 0.08 26 1 -0.05 -0.06 0.01 -0.06 -0.04 -0.02 -0.05 -0.11 0.11 27 1 0.12 0.08 -0.09 0.05 0.05 -0.03 0.30 0.22 -0.25 28 1 -0.10 0.12 -0.10 -0.04 0.04 -0.04 -0.26 0.28 -0.26 58 59 60 AG AU AG Frequencies -- 1517.5787 1530.8205 1532.2506 Red. masses -- 1.0961 1.1006 1.0993 Frc consts -- 1.4873 1.5196 1.5206 IR Inten -- 0.0000 2.2041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.01 -0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.00 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 5 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.01 -0.04 0.01 -0.01 0.05 -0.01 0.02 7 6 0.00 0.04 -0.04 0.00 0.01 -0.03 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.02 0.03 0.01 -0.01 0.01 0.01 0.00 10 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 11 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 -0.01 -0.01 -0.04 0.01 -0.01 -0.05 0.01 -0.02 13 1 0.03 0.06 0.11 0.20 -0.11 0.27 0.26 -0.11 0.38 14 1 0.10 0.02 -0.02 0.31 0.09 -0.07 0.42 0.09 -0.10 15 1 0.09 -0.12 -0.08 -0.06 0.14 0.01 -0.07 0.15 0.01 16 1 -0.10 -0.10 -0.06 0.08 0.07 0.07 0.09 0.09 0.06 17 1 -0.02 0.04 -0.09 -0.20 -0.20 0.03 -0.08 -0.07 0.01 18 1 0.01 -0.01 -0.06 -0.25 0.14 0.06 -0.09 0.05 0.01 19 1 0.25 -0.26 0.27 0.10 -0.04 0.16 -0.02 0.00 -0.05 20 1 -0.29 -0.22 0.24 -0.10 -0.08 0.08 0.04 0.05 0.01 21 1 -0.10 -0.02 0.02 0.31 0.09 -0.07 -0.42 -0.09 0.10 22 1 -0.03 -0.06 -0.11 0.20 -0.11 0.27 -0.26 0.11 -0.38 23 1 0.10 0.10 0.06 0.08 0.07 0.07 -0.09 -0.09 -0.06 24 1 -0.09 0.12 0.08 -0.06 0.14 0.01 0.07 -0.15 -0.01 25 1 -0.01 0.01 0.06 -0.25 0.14 0.06 0.09 -0.05 -0.01 26 1 0.02 -0.04 0.09 -0.20 -0.20 0.03 0.08 0.07 -0.01 27 1 0.29 0.22 -0.24 -0.10 -0.08 0.08 -0.04 -0.05 -0.01 28 1 -0.25 0.26 -0.27 0.10 -0.04 0.16 0.02 0.00 0.05 61 62 63 AG AU AU Frequencies -- 1536.3089 1537.7597 2973.2824 Red. masses -- 1.0849 1.0922 1.0690 Frc consts -- 1.5087 1.5217 5.5682 IR Inten -- 0.0000 17.0515 113.6160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.01 -0.02 0.04 0.01 -0.02 -0.03 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.04 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.01 0.02 0.04 0.01 -0.02 -0.03 -0.04 0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.04 0.00 0.02 0.00 0.00 0.00 13 1 0.06 -0.02 0.09 -0.17 0.06 -0.26 0.01 0.01 -0.01 14 1 0.10 0.06 -0.02 -0.29 -0.05 0.07 0.00 0.00 0.03 15 1 0.01 -0.04 0.01 0.04 -0.06 -0.01 -0.10 -0.04 -0.06 16 1 -0.01 0.01 -0.03 -0.04 -0.06 0.00 0.03 -0.02 -0.01 17 1 0.31 0.35 -0.10 -0.25 -0.28 0.07 0.08 -0.11 -0.05 18 1 0.38 -0.22 -0.17 -0.31 0.18 0.15 0.28 0.61 -0.08 19 1 -0.04 0.01 -0.08 0.02 -0.02 0.03 -0.04 -0.02 0.01 20 1 0.04 0.02 -0.05 -0.01 0.02 0.06 0.02 -0.01 0.00 21 1 -0.10 -0.06 0.02 -0.29 -0.05 0.07 0.00 0.00 0.03 22 1 -0.06 0.02 -0.09 -0.17 0.06 -0.26 0.01 0.01 -0.01 23 1 0.01 -0.01 0.03 -0.04 -0.06 0.00 0.03 -0.02 -0.01 24 1 -0.01 0.04 -0.01 0.04 -0.06 -0.01 -0.10 -0.04 -0.06 25 1 -0.38 0.22 0.17 -0.31 0.18 0.15 0.28 0.61 -0.08 26 1 -0.31 -0.35 0.10 -0.25 -0.28 0.07 0.08 -0.11 -0.05 27 1 -0.04 -0.02 0.05 -0.01 0.02 0.06 0.02 -0.01 0.00 28 1 0.04 -0.01 0.08 0.02 -0.02 0.03 -0.04 -0.02 0.01 64 65 66 AG AU AG Frequencies -- 2973.7157 2979.7682 2980.1447 Red. masses -- 1.0689 1.0651 1.0649 Frc consts -- 5.5689 5.5720 5.5722 IR Inten -- 0.0000 123.0108 0.0000 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 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 -0.02 -0.01 -0.04 0.02 0.01 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 -0.02 -0.01 -0.04 -0.02 -0.01 -0.04 13 1 -0.01 0.00 0.01 0.16 0.08 -0.12 0.17 0.08 -0.12 14 1 -0.01 0.00 -0.04 0.12 -0.03 0.65 0.12 -0.03 0.64 15 1 -0.11 -0.04 -0.06 -0.05 -0.01 -0.03 -0.06 -0.02 -0.04 16 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 17 1 0.08 -0.12 -0.05 -0.01 0.01 0.01 0.00 -0.01 0.00 18 1 0.28 0.61 -0.07 -0.01 -0.03 0.00 0.01 0.02 0.00 19 1 -0.04 -0.02 0.01 0.05 0.02 -0.02 -0.05 -0.02 0.02 20 1 0.02 -0.01 0.00 -0.06 0.04 -0.02 0.07 -0.05 0.03 21 1 0.01 0.00 0.04 0.12 -0.03 0.65 -0.12 0.03 -0.64 22 1 0.01 0.00 -0.01 0.16 0.08 -0.12 -0.17 -0.08 0.12 23 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 24 1 0.11 0.04 0.06 -0.05 -0.01 -0.03 0.06 0.02 0.04 25 1 -0.28 -0.61 0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.00 26 1 -0.08 0.12 0.05 -0.01 0.01 0.01 0.00 0.01 0.00 27 1 -0.02 0.01 0.00 -0.06 0.04 -0.02 -0.07 0.05 -0.03 28 1 0.04 0.02 -0.01 0.05 0.02 -0.02 0.05 0.02 -0.02 67 68 69 AG AU AU Frequencies -- 3019.0902 3019.6627 3026.3832 Red. masses -- 1.0687 1.0706 1.0603 Frc consts -- 5.7392 5.7517 5.7215 IR Inten -- 0.0000 168.6957 113.1949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.04 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.03 -0.03 -0.02 -0.03 0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 7 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 13 1 -0.13 -0.07 0.08 -0.11 -0.06 0.07 -0.12 -0.06 0.08 14 1 0.02 -0.01 0.08 0.03 -0.01 0.10 -0.01 0.00 -0.05 15 1 0.47 0.16 0.30 0.52 0.18 0.33 -0.09 -0.03 -0.06 16 1 -0.14 0.09 0.05 -0.16 0.09 0.06 0.03 -0.02 -0.01 17 1 0.03 -0.04 -0.03 0.02 -0.03 -0.01 -0.02 0.03 0.02 18 1 0.03 0.08 -0.01 0.05 0.11 -0.02 0.02 0.03 0.00 19 1 -0.21 -0.09 0.09 0.06 0.03 -0.03 0.49 0.21 -0.20 20 1 0.12 -0.09 0.04 -0.03 0.02 -0.01 -0.28 0.21 -0.10 21 1 -0.02 0.01 -0.08 0.03 -0.01 0.10 -0.01 0.00 -0.05 22 1 0.13 0.07 -0.08 -0.11 -0.06 0.07 -0.12 -0.06 0.08 23 1 0.14 -0.09 -0.05 -0.16 0.09 0.06 0.03 -0.02 -0.01 24 1 -0.47 -0.16 -0.30 0.52 0.18 0.33 -0.09 -0.03 -0.06 25 1 -0.03 -0.08 0.01 0.05 0.11 -0.02 0.02 0.03 0.00 26 1 -0.03 0.04 0.03 0.02 -0.03 -0.01 -0.02 0.03 0.02 27 1 -0.12 0.09 -0.04 -0.03 0.02 -0.01 -0.28 0.21 -0.10 28 1 0.21 0.09 -0.09 0.06 0.03 -0.03 0.49 0.21 -0.20 70 71 72 AG AG AU Frequencies -- 3028.5049 3049.8907 3049.9803 Red. masses -- 1.0623 1.0937 1.0936 Frc consts -- 5.7404 5.9942 5.9940 IR Inten -- 0.0000 0.0000 102.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.04 0.02 -0.04 -0.04 -0.02 0.04 7 6 -0.02 -0.03 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.04 -0.02 0.04 -0.04 -0.02 0.04 13 1 0.10 0.05 -0.06 0.48 0.25 -0.29 0.48 0.25 -0.29 14 1 0.02 0.00 0.08 -0.05 0.00 -0.20 -0.05 0.00 -0.20 15 1 0.23 0.08 0.15 0.10 0.04 0.06 0.11 0.04 0.07 16 1 -0.07 0.04 0.02 -0.04 0.03 0.02 -0.04 0.03 0.02 17 1 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 0.04 0.02 18 1 0.05 0.10 -0.01 0.01 0.01 0.00 0.02 0.04 -0.01 19 1 0.45 0.19 -0.18 -0.04 -0.02 0.02 0.03 0.01 -0.01 20 1 -0.25 0.19 -0.09 0.18 -0.13 0.07 -0.17 0.13 -0.07 21 1 -0.02 0.00 -0.08 0.05 0.00 0.20 -0.05 0.00 -0.20 22 1 -0.10 -0.05 0.06 -0.48 -0.25 0.29 0.48 0.25 -0.29 23 1 0.07 -0.04 -0.02 0.04 -0.03 -0.02 -0.04 0.03 0.02 24 1 -0.23 -0.08 -0.15 -0.10 -0.04 -0.06 0.11 0.04 0.07 25 1 -0.05 -0.10 0.01 -0.01 -0.01 0.00 0.02 0.04 -0.01 26 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.03 0.04 0.02 27 1 0.25 -0.19 0.09 -0.18 0.13 -0.07 -0.17 0.13 -0.07 28 1 -0.45 -0.19 0.18 0.04 0.02 -0.02 0.03 0.01 -0.01 73 74 75 AU AG AG Frequencies -- 3074.4430 3075.5471 3077.3864 Red. masses -- 1.0983 1.0991 1.0998 Frc consts -- 6.1167 6.1253 6.1369 IR Inten -- 31.1591 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.02 -0.02 0.03 0.02 -0.02 0.04 0.02 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 7 6 0.04 -0.01 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.04 0.02 0.02 -0.03 -0.02 0.02 -0.04 -0.02 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 13 1 -0.07 -0.03 0.04 -0.12 -0.06 0.07 0.06 0.03 -0.04 14 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.04 -0.02 -0.03 0.01 0.01 0.01 0.05 0.02 0.03 16 1 -0.08 0.05 0.03 0.09 -0.06 -0.04 0.09 -0.06 -0.04 17 1 0.28 -0.34 -0.21 -0.26 0.31 0.19 -0.29 0.35 0.21 18 1 -0.05 -0.09 0.02 0.04 0.08 -0.01 0.04 0.09 -0.02 19 1 -0.21 -0.10 0.08 0.23 0.11 -0.09 -0.25 -0.11 0.10 20 1 -0.31 0.24 -0.12 0.32 -0.25 0.12 -0.27 0.21 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 -0.07 -0.03 0.04 0.12 0.06 -0.07 -0.06 -0.03 0.04 23 1 -0.08 0.05 0.03 -0.09 0.06 0.04 -0.09 0.06 0.04 24 1 -0.04 -0.02 -0.03 -0.01 -0.01 -0.01 -0.05 -0.02 -0.03 25 1 -0.05 -0.09 0.02 -0.04 -0.08 0.01 -0.04 -0.09 0.02 26 1 0.28 -0.34 -0.21 0.26 -0.31 -0.19 0.29 -0.35 -0.21 27 1 -0.31 0.24 -0.12 -0.32 0.25 -0.12 0.27 -0.21 0.10 28 1 -0.21 -0.10 0.08 -0.23 -0.11 0.09 0.25 0.11 -0.10 76 77 78 AU AG AU Frequencies -- 3078.1889 3105.9467 3106.2996 Red. masses -- 1.1001 1.0967 1.0968 Frc consts -- 6.1415 6.2336 6.2357 IR Inten -- 79.8337 0.0000 72.8064 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 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 4 6 -0.01 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.03 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 10 6 -0.01 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.06 0.07 0.01 0.01 -0.01 0.02 0.01 -0.01 14 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.02 0.01 0.01 0.14 0.05 0.10 0.15 0.05 0.10 16 1 0.11 -0.07 -0.04 0.52 -0.33 -0.22 0.52 -0.33 -0.22 17 1 -0.26 0.32 0.19 0.09 -0.12 -0.07 0.10 -0.12 -0.08 18 1 0.04 0.07 -0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 19 1 -0.27 -0.12 0.11 0.01 0.00 0.00 0.02 0.01 -0.01 20 1 -0.28 0.22 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 -0.12 -0.06 0.07 -0.01 -0.01 0.01 0.02 0.01 -0.01 23 1 0.11 -0.07 -0.04 -0.52 0.33 0.22 0.52 -0.33 -0.22 24 1 0.02 0.01 0.01 -0.14 -0.05 -0.10 0.15 0.05 0.10 25 1 0.04 0.07 -0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 26 1 -0.26 0.32 0.19 -0.09 0.12 0.07 0.10 -0.12 -0.08 27 1 -0.28 0.22 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.27 -0.12 0.11 -0.01 0.00 0.00 0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 176.10486 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1666.448374 2118.910557 3473.348843 X 0.339421 -0.017562 0.940471 Y -0.453338 0.872992 0.179915 Z 0.824183 0.487418 -0.288350 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05198 0.04088 0.02494 Rotational constants (GHZ): 1.08299 0.85173 0.51960 Zero-point vibrational energy 649650.3 (Joules/Mol) 155.27015 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.30 79.56 138.77 168.98 223.21 (Kelvin) 250.59 320.88 360.61 365.15 427.21 500.22 501.65 566.20 595.13 720.53 749.76 790.38 821.99 1159.63 1180.91 1217.06 1244.91 1316.34 1330.02 1373.15 1374.06 1493.17 1521.88 1530.36 1538.59 1588.55 1616.85 1640.64 1661.71 1672.77 1681.93 1707.08 1722.19 1838.39 1840.54 1853.90 1864.46 1897.10 1921.12 1921.74 1943.38 2003.51 2024.91 2037.55 2057.60 2077.13 2084.82 2094.82 2096.07 2176.84 2178.47 2180.38 2183.45 2202.51 2204.56 2210.40 2212.49 4277.88 4278.51 4287.22 4287.76 4343.79 4344.62 4354.28 4357.34 4388.11 4388.24 4423.43 4425.02 4427.67 4428.82 4468.76 4469.27 Zero-point correction= 0.247439 (Hartree/Particle) Thermal correction to Energy= 0.259600 Thermal correction to Enthalpy= 0.260544 Thermal correction to Gibbs Free Energy= 0.208551 Sum of electronic and zero-point Energies= -615.066161 Sum of electronic and thermal Energies= -615.053999 Sum of electronic and thermal Enthalpies= -615.053055 Sum of electronic and thermal Free Energies= -615.105048 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.902 45.176 109.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 30.884 Vibrational 161.124 39.215 37.139 Vibration 1 0.595 1.980 5.167 Vibration 2 0.596 1.975 4.618 Vibration 3 0.603 1.952 3.525 Vibration 4 0.608 1.935 3.142 Vibration 5 0.620 1.897 2.608 Vibration 6 0.627 1.874 2.390 Vibration 7 0.649 1.806 1.934 Vibration 8 0.663 1.762 1.726 Vibration 9 0.665 1.756 1.704 Vibration 10 0.691 1.679 1.434 Vibration 11 0.725 1.580 1.177 Vibration 12 0.726 1.578 1.172 Vibration 13 0.761 1.484 0.987 Vibration 14 0.777 1.441 0.914 Vibration 15 0.856 1.248 0.656 Vibration 16 0.876 1.203 0.607 Vibration 17 0.905 1.141 0.546 Vibration 18 0.927 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.118386D-95 -95.926699 -220.879388 Total V=0 0.770860D+18 17.886975 41.186283 Vib (Bot) 0.102805-109 -109.987984 -253.256693 Vib (Bot) 1 0.493600D+01 0.693376 1.596556 Vib (Bot) 2 0.373645D+01 0.572459 1.318136 Vib (Bot) 3 0.212917D+01 0.328211 0.755733 Vib (Bot) 4 0.174101D+01 0.240801 0.554465 Vib (Bot) 5 0.130508D+01 0.115636 0.266262 Vib (Bot) 6 0.115548D+01 0.062762 0.144516 Vib (Bot) 7 0.885786D+00 -0.052671 -0.121280 Vib (Bot) 8 0.778469D+00 -0.108759 -0.250426 Vib (Bot) 9 0.767639D+00 -0.114843 -0.264436 Vib (Bot) 10 0.641595D+00 -0.192739 -0.443798 Vib (Bot) 11 0.531480D+00 -0.274513 -0.632090 Vib (Bot) 12 0.529612D+00 -0.276042 -0.635610 Vib (Bot) 13 0.455049D+00 -0.341942 -0.787351 Vib (Bot) 14 0.426557D+00 -0.370023 -0.852009 Vib (Bot) 15 0.327952D+00 -0.484190 -1.114889 Vib (Bot) 16 0.309432D+00 -0.509435 -1.173017 Vib (Bot) 17 0.285853D+00 -0.543857 -1.252277 Vib (Bot) 18 0.269037D+00 -0.570187 -1.312905 Vib (V=0) 0.669407D+04 3.825690 8.808978 Vib (V=0) 1 0.546126D+01 0.737293 1.697680 Vib (V=0) 2 0.426976D+01 0.630403 1.451557 Vib (V=0) 3 0.268709D+01 0.429283 0.988460 Vib (V=0) 4 0.231138D+01 0.363872 0.837847 Vib (V=0) 5 0.189758D+01 0.278200 0.640579 Vib (V=0) 6 0.175902D+01 0.245271 0.564757 Vib (V=0) 7 0.151716D+01 0.181032 0.416841 Vib (V=0) 8 0.142521D+01 0.153879 0.354319 Vib (V=0) 9 0.141612D+01 0.151099 0.347918 Vib (V=0) 10 0.131342D+01 0.118402 0.272631 Vib (V=0) 11 0.122971D+01 0.089801 0.206775 Vib (V=0) 12 0.122835D+01 0.089321 0.205669 Vib (V=0) 13 0.117607D+01 0.070433 0.162178 Vib (V=0) 14 0.115723D+01 0.063420 0.146029 Vib (V=0) 15 0.109796D+01 0.040585 0.093451 Vib (V=0) 16 0.108800D+01 0.036630 0.084344 Vib (V=0) 17 0.107594D+01 0.031790 0.073199 Vib (V=0) 18 0.106779D+01 0.028484 0.065588 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918570D+08 7.963112 18.335743 Rotational 0.125364D+07 6.098173 14.041562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004923 0.000012029 -0.000003742 2 8 0.000007452 -0.000016671 -0.000007990 3 6 0.000013655 0.000011595 -0.000006505 4 6 0.000003558 -0.000018133 0.000005015 5 8 -0.000005560 0.000013243 -0.000009024 6 6 0.000004887 0.000000949 0.000005447 7 6 -0.000004923 -0.000012029 0.000003742 8 8 -0.000007452 0.000016671 0.000007990 9 6 -0.000013655 -0.000011595 0.000006505 10 6 -0.000003558 0.000018133 -0.000005015 11 8 0.000005560 -0.000013243 0.000009024 12 6 -0.000004887 -0.000000949 -0.000005447 13 1 0.000003329 0.000002607 0.000000993 14 1 0.000004640 -0.000006492 -0.000000317 15 1 -0.000007931 -0.000000300 0.000001108 16 1 -0.000006705 -0.000007501 0.000006968 17 1 -0.000004920 0.000006789 0.000003457 18 1 -0.000011643 0.000005516 0.000002288 19 1 -0.000013460 0.000011171 0.000003718 20 1 -0.000017325 -0.000009041 0.000010553 21 1 -0.000004640 0.000006492 0.000000317 22 1 -0.000003329 -0.000002607 -0.000000993 23 1 0.000006705 0.000007501 -0.000006968 24 1 0.000007931 0.000000300 -0.000001108 25 1 0.000011643 -0.000005516 -0.000002288 26 1 0.000004920 -0.000006789 -0.000003457 27 1 0.000017325 0.000009041 -0.000010553 28 1 0.000013460 -0.000011171 -0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018133 RMS 0.000008473 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019374 RMS 0.000004694 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 --- 0.00106 0.00174 0.00353 0.00371 0.00409 Eigenvalues --- 0.00457 0.01517 0.01861 0.02137 0.02898 Eigenvalues --- 0.03500 0.04830 0.04888 0.04946 0.04950 Eigenvalues --- 0.05091 0.05179 0.05235 0.05277 0.05940 Eigenvalues --- 0.06042 0.06178 0.07381 0.08125 0.08684 Eigenvalues --- 0.09232 0.10001 0.10312 0.10411 0.10511 Eigenvalues --- 0.10561 0.10679 0.10881 0.10923 0.10945 Eigenvalues --- 0.11885 0.12691 0.12800 0.14066 0.14508 Eigenvalues --- 0.14637 0.15573 0.16974 0.20841 0.22541 Eigenvalues --- 0.22562 0.23504 0.23819 0.24106 0.24760 Eigenvalues --- 0.27481 0.28181 0.28352 0.29149 0.30914 Eigenvalues --- 0.30933 0.31086 0.31250 0.32082 0.32093 Eigenvalues --- 0.32467 0.32582 0.32852 0.32874 0.33071 Eigenvalues --- 0.33148 0.33455 0.33460 0.33746 0.33791 Eigenvalues --- 0.35829 0.35905 0.36735 0.37130 0.37608 Eigenvalues --- 0.39870 0.39898 0.41030 Angle between quadratic step and forces= 68.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049930 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.77D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68043 0.00000 0.00000 0.00001 0.00001 2.68044 R2 2.87373 0.00000 0.00000 -0.00001 -0.00001 2.87372 R3 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R4 2.07777 0.00000 0.00000 -0.00001 -0.00001 2.07776 R5 2.68654 0.00000 0.00000 -0.00001 -0.00001 2.68653 R6 2.87901 0.00000 0.00000 0.00002 0.00002 2.87904 R7 2.08696 0.00000 0.00000 -0.00001 -0.00001 2.08695 R8 2.07343 0.00000 0.00000 0.00001 0.00001 2.07344 R9 2.68716 -0.00002 0.00000 -0.00007 -0.00007 2.68709 R10 2.06966 0.00000 0.00000 0.00000 0.00000 2.06967 R11 2.07959 0.00000 0.00000 0.00001 0.00001 2.07961 R12 2.68397 0.00000 0.00000 0.00001 0.00001 2.68398 R13 2.87373 0.00000 0.00000 -0.00001 -0.00001 2.87372 R14 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 R15 2.07692 0.00000 0.00000 0.00000 0.00000 2.07693 R16 2.68043 0.00000 0.00000 0.00001 0.00001 2.68044 R17 2.07777 0.00000 0.00000 -0.00001 -0.00001 2.07776 R18 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R19 2.68654 0.00000 0.00000 -0.00001 -0.00001 2.68653 R20 2.87901 0.00000 0.00000 0.00002 0.00002 2.87904 R21 2.07343 0.00000 0.00000 0.00001 0.00001 2.07344 R22 2.08696 0.00000 0.00000 -0.00001 -0.00001 2.08695 R23 2.68716 -0.00002 0.00000 -0.00007 -0.00007 2.68709 R24 2.07959 0.00000 0.00000 0.00001 0.00001 2.07961 R25 2.06966 0.00000 0.00000 0.00000 0.00000 2.06967 R26 2.68397 0.00000 0.00000 0.00001 0.00001 2.68398 R27 2.07692 0.00000 0.00000 0.00000 0.00000 2.07693 R28 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A1 1.94971 -0.00001 0.00000 -0.00021 -0.00021 1.94950 A2 1.86958 0.00001 0.00000 0.00011 0.00011 1.86968 A3 1.94402 0.00000 0.00000 0.00002 0.00002 1.94404 A4 1.89427 0.00001 0.00000 0.00019 0.00019 1.89446 A5 1.92155 0.00000 0.00000 -0.00011 -0.00011 1.92145 A6 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 A7 2.01339 0.00000 0.00000 0.00006 0.00006 2.01344 A8 1.88200 0.00000 0.00000 -0.00004 -0.00004 1.88196 A9 1.92008 0.00000 0.00000 0.00006 0.00006 1.92014 A10 1.93520 0.00000 0.00000 -0.00004 -0.00004 1.93517 A11 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 A12 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A13 1.89299 0.00000 0.00000 0.00003 0.00003 1.89302 A14 1.96582 0.00001 0.00000 -0.00002 -0.00002 1.96580 A15 1.89854 0.00000 0.00000 -0.00004 -0.00004 1.89850 A16 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A17 1.86410 0.00000 0.00000 0.00002 0.00002 1.86412 A18 1.93219 0.00000 0.00000 0.00003 0.00003 1.93222 A19 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A20 1.99717 -0.00001 0.00000 -0.00004 -0.00004 1.99712 A21 1.92211 -0.00001 0.00000 -0.00023 -0.00023 1.92187 A22 1.91998 0.00000 0.00000 0.00002 0.00002 1.91999 A23 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A24 1.91616 0.00001 0.00000 0.00018 0.00018 1.91634 A25 1.88264 0.00001 0.00000 0.00002 0.00002 1.88265 A26 1.88217 0.00000 0.00000 0.00003 0.00003 1.88220 A27 1.94971 -0.00001 0.00000 -0.00021 -0.00021 1.94950 A28 1.92155 0.00000 0.00000 -0.00011 -0.00011 1.92145 A29 1.89427 0.00001 0.00000 0.00019 0.00019 1.89446 A30 1.94402 0.00000 0.00000 0.00002 0.00002 1.94404 A31 1.86958 0.00001 0.00000 0.00011 0.00011 1.86968 A32 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 A33 2.01339 0.00000 0.00000 0.00006 0.00006 2.01344 A34 1.88200 0.00000 0.00000 -0.00004 -0.00004 1.88196 A35 1.93520 0.00000 0.00000 -0.00004 -0.00004 1.93517 A36 1.92008 0.00000 0.00000 0.00006 0.00006 1.92014 A37 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A38 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 A39 1.89299 0.00000 0.00000 0.00003 0.00003 1.89302 A40 1.96582 0.00001 0.00000 -0.00002 -0.00002 1.96580 A41 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A42 1.89854 0.00000 0.00000 -0.00004 -0.00004 1.89850 A43 1.93219 0.00000 0.00000 0.00003 0.00003 1.93222 A44 1.86410 0.00000 0.00000 0.00002 0.00002 1.86412 A45 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A46 1.99717 -0.00001 0.00000 -0.00004 -0.00004 1.99712 A47 1.92211 -0.00001 0.00000 -0.00023 -0.00023 1.92187 A48 1.88264 0.00001 0.00000 0.00002 0.00002 1.88265 A49 1.91616 0.00001 0.00000 0.00018 0.00018 1.91634 A50 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A51 1.91998 0.00000 0.00000 0.00002 0.00002 1.91999 A52 1.88217 0.00000 0.00000 0.00003 0.00003 1.88220 D1 1.72060 0.00000 0.00000 0.00052 0.00052 1.72111 D2 -2.49043 0.00001 0.00000 0.00070 0.00070 -2.48973 D3 -0.43627 0.00001 0.00000 0.00079 0.00079 -0.43548 D4 -1.26459 0.00000 0.00000 -0.00037 -0.00037 -1.26496 D5 0.85536 0.00000 0.00000 -0.00050 -0.00050 0.85486 D6 2.90198 0.00000 0.00000 -0.00036 -0.00036 2.90163 D7 2.96118 0.00000 0.00000 -0.00050 -0.00050 2.96068 D8 -1.20206 0.00000 0.00000 -0.00063 -0.00063 -1.20269 D9 0.84457 0.00000 0.00000 -0.00049 -0.00049 0.84408 D10 0.90492 0.00000 0.00000 -0.00057 -0.00057 0.90435 D11 3.02487 0.00000 0.00000 -0.00070 -0.00070 3.02417 D12 -1.21169 0.00000 0.00000 -0.00055 -0.00055 -1.21225 D13 -2.92458 0.00000 0.00000 0.00037 0.00037 -2.92421 D14 1.27642 0.00000 0.00000 0.00037 0.00037 1.27679 D15 -0.81752 0.00000 0.00000 0.00032 0.00032 -0.81720 D16 1.33468 0.00000 0.00000 -0.00029 -0.00029 1.33439 D17 -0.72836 0.00000 0.00000 -0.00028 -0.00028 -0.72864 D18 -2.78674 0.00000 0.00000 -0.00026 -0.00026 -2.78700 D19 -2.86008 0.00000 0.00000 -0.00025 -0.00025 -2.86033 D20 1.36006 0.00000 0.00000 -0.00023 -0.00023 1.35983 D21 -0.69831 0.00000 0.00000 -0.00022 -0.00022 -0.69853 D22 -0.77978 0.00000 0.00000 -0.00022 -0.00022 -0.78000 D23 -2.84282 0.00000 0.00000 -0.00021 -0.00021 -2.84303 D24 1.38199 0.00000 0.00000 -0.00019 -0.00019 1.38181 D25 1.55436 0.00000 0.00000 0.00008 0.00008 1.55444 D26 -2.64566 0.00000 0.00000 0.00004 0.00004 -2.64563 D27 -0.59855 0.00000 0.00000 0.00006 0.00006 -0.59849 D28 -2.55126 0.00000 0.00000 -0.00074 -0.00074 -2.55200 D29 1.61759 0.00000 0.00000 -0.00083 -0.00083 1.61677 D30 -0.46585 0.00000 0.00000 -0.00087 -0.00087 -0.46672 D31 1.26459 0.00000 0.00000 0.00037 0.00037 1.26496 D32 -0.90492 0.00000 0.00000 0.00057 0.00057 -0.90435 D33 -2.96118 0.00000 0.00000 0.00050 0.00050 -2.96068 D34 -2.90198 0.00000 0.00000 0.00036 0.00036 -2.90163 D35 1.21169 0.00000 0.00000 0.00055 0.00055 1.21225 D36 -0.84457 0.00000 0.00000 0.00049 0.00049 -0.84408 D37 -0.85536 0.00000 0.00000 0.00050 0.00050 -0.85486 D38 -3.02487 0.00000 0.00000 0.00070 0.00070 -3.02417 D39 1.20206 0.00000 0.00000 0.00063 0.00063 1.20269 D40 -1.72060 0.00000 0.00000 -0.00052 -0.00052 -1.72111 D41 0.43627 -0.00001 0.00000 -0.00079 -0.00079 0.43548 D42 2.49043 -0.00001 0.00000 -0.00070 -0.00070 2.48973 D43 2.92458 0.00000 0.00000 -0.00037 -0.00037 2.92421 D44 0.81752 0.00000 0.00000 -0.00032 -0.00032 0.81720 D45 -1.27642 0.00000 0.00000 -0.00037 -0.00037 -1.27679 D46 -1.33468 0.00000 0.00000 0.00029 0.00029 -1.33439 D47 2.78674 0.00000 0.00000 0.00026 0.00026 2.78700 D48 0.72836 0.00000 0.00000 0.00028 0.00028 0.72864 D49 0.77978 0.00000 0.00000 0.00022 0.00022 0.78000 D50 -1.38199 0.00000 0.00000 0.00019 0.00019 -1.38181 D51 2.84282 0.00000 0.00000 0.00021 0.00021 2.84303 D52 2.86008 0.00000 0.00000 0.00025 0.00025 2.86033 D53 0.69831 0.00000 0.00000 0.00022 0.00022 0.69853 D54 -1.36006 0.00000 0.00000 0.00023 0.00023 -1.35983 D55 -1.55436 0.00000 0.00000 -0.00008 -0.00008 -1.55444 D56 0.59855 0.00000 0.00000 -0.00006 -0.00006 0.59849 D57 2.64566 0.00000 0.00000 -0.00004 -0.00004 2.64563 D58 2.55126 0.00000 0.00000 0.00074 0.00074 2.55200 D59 0.46585 0.00000 0.00000 0.00087 0.00087 0.46672 D60 -1.61759 0.00000 0.00000 0.00083 0.00083 -1.61677 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-3.749390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4184 -DE/DX = 0.0 ! ! R2 R(1,12) 1.5207 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4217 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5235 -DE/DX = 0.0 ! ! R7 R(3,25) 1.1044 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,5) 1.422 -DE/DX = 0.0 ! ! R10 R(4,23) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1005 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4203 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5207 -DE/DX = 0.0 ! ! R14 R(6,21) 1.104 -DE/DX = 0.0 ! ! R15 R(6,22) 1.0991 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4184 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0995 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0982 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4217 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5235 -DE/DX = 0.0 ! ! R21 R(9,17) 1.0972 -DE/DX = 0.0 ! ! R22 R(9,18) 1.1044 -DE/DX = 0.0 ! ! R23 R(10,11) 1.422 -DE/DX = 0.0 ! ! R24 R(10,15) 1.1005 -DE/DX = 0.0 ! ! R25 R(10,16) 1.0952 -DE/DX = 0.0 ! ! R26 R(11,12) 1.4203 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0991 -DE/DX = 0.0 ! ! R28 R(12,14) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.71 -DE/DX = 0.0 ! ! A2 A(2,1,27) 107.1188 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.3842 -DE/DX = 0.0 ! ! A4 A(12,1,27) 108.5338 -DE/DX = 0.0 ! ! A5 A(12,1,28) 110.0969 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.8341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.8304 -DE/DX = 0.0 ! ! A9 A(2,3,25) 110.0124 -DE/DX = 0.0 ! ! A10 A(2,3,26) 110.8791 -DE/DX = 0.0 ! ! A11 A(4,3,25) 109.4483 -DE/DX = 0.0 ! ! A12 A(4,3,26) 110.2015 -DE/DX = 0.0 ! ! A13 A(25,3,26) 108.4604 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.633 -DE/DX = 0.0 ! ! A15 A(3,4,23) 108.7783 -DE/DX = 0.0 ! ! A16 A(3,4,24) 109.792 -DE/DX = 0.0 ! ! A17 A(5,4,23) 106.8048 -DE/DX = 0.0 ! ! A18 A(5,4,24) 110.7064 -DE/DX = 0.0 ! ! A19 A(23,4,24) 107.9597 -DE/DX = 0.0 ! ! A20 A(4,5,6) 114.4292 -DE/DX = 0.0 ! ! A21 A(5,6,7) 110.1285 -DE/DX = 0.0 ! ! A22 A(5,6,21) 110.0066 -DE/DX = 0.0 ! ! A23 A(5,6,22) 111.1531 -DE/DX = 0.0 ! ! A24 A(7,6,21) 109.7881 -DE/DX = 0.0 ! ! A25 A(7,6,22) 107.8673 -DE/DX = 0.0 ! ! A26 A(21,6,22) 107.8406 -DE/DX = 0.0 ! ! A27 A(6,7,8) 111.71 -DE/DX = 0.0 ! ! A28 A(6,7,19) 110.0969 -DE/DX = 0.0 ! ! A29 A(6,7,20) 108.5338 -DE/DX = 0.0 ! ! A30 A(8,7,19) 111.3842 -DE/DX = 0.0 ! ! A31 A(8,7,20) 107.1188 -DE/DX = 0.0 ! ! A32 A(19,7,20) 107.8341 -DE/DX = 0.0 ! ! A33 A(7,8,9) 115.3585 -DE/DX = 0.0 ! ! A34 A(8,9,10) 107.8304 -DE/DX = 0.0 ! ! A35 A(8,9,17) 110.8791 -DE/DX = 0.0 ! ! A36 A(8,9,18) 110.0124 -DE/DX = 0.0 ! ! A37 A(10,9,17) 110.2015 -DE/DX = 0.0 ! ! A38 A(10,9,18) 109.4483 -DE/DX = 0.0 ! ! A39 A(17,9,18) 108.4604 -DE/DX = 0.0 ! ! A40 A(9,10,11) 112.633 -DE/DX = 0.0 ! ! A41 A(9,10,15) 109.792 -DE/DX = 0.0 ! ! A42 A(9,10,16) 108.7783 -DE/DX = 0.0 ! ! A43 A(11,10,15) 110.7064 -DE/DX = 0.0 ! ! A44 A(11,10,16) 106.8048 -DE/DX = 0.0 ! ! A45 A(15,10,16) 107.9597 -DE/DX = 0.0 ! ! A46 A(10,11,12) 114.4292 -DE/DX = 0.0 ! ! A47 A(1,12,11) 110.1285 -DE/DX = 0.0 ! ! A48 A(1,12,13) 107.8673 -DE/DX = 0.0 ! ! A49 A(1,12,14) 109.7881 -DE/DX = 0.0 ! ! A50 A(11,12,13) 111.1531 -DE/DX = 0.0 ! ! A51 A(11,12,14) 110.0066 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.8406 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 98.5829 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -142.691 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -24.9965 -DE/DX = 0.0 ! ! D4 D(2,1,12,11) -72.4556 -DE/DX = 0.0 ! ! D5 D(2,1,12,13) 49.0083 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 166.2714 -DE/DX = 0.0 ! ! D7 D(27,1,12,11) 169.6633 -DE/DX = 0.0 ! ! D8 D(27,1,12,13) -68.8727 -DE/DX = 0.0 ! ! D9 D(27,1,12,14) 48.3903 -DE/DX = 0.0 ! ! D10 D(28,1,12,11) 51.8481 -DE/DX = 0.0 ! ! D11 D(28,1,12,13) 173.312 -DE/DX = 0.0 ! ! D12 D(28,1,12,14) -69.4249 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -167.5664 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) 73.1336 -DE/DX = 0.0 ! ! D15 D(1,2,3,26) -46.8405 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 76.4714 -DE/DX = 0.0 ! ! D17 D(2,3,4,23) -41.7321 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -159.6682 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) -163.8707 -DE/DX = 0.0 ! ! D20 D(25,3,4,23) 77.9258 -DE/DX = 0.0 ! ! D21 D(25,3,4,24) -40.0103 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) -44.678 -DE/DX = 0.0 ! ! D23 D(26,3,4,23) -162.8816 -DE/DX = 0.0 ! ! D24 D(26,3,4,24) 79.1823 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 89.0582 -DE/DX = 0.0 ! ! D26 D(23,4,5,6) -151.5853 -DE/DX = 0.0 ! ! D27 D(24,4,5,6) -34.2946 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -146.1762 -DE/DX = 0.0 ! ! D29 D(4,5,6,21) 92.6813 -DE/DX = 0.0 ! ! D30 D(4,5,6,22) -26.6912 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 72.4556 -DE/DX = 0.0 ! ! D32 D(5,6,7,19) -51.8481 -DE/DX = 0.0 ! ! D33 D(5,6,7,20) -169.6633 -DE/DX = 0.0 ! ! D34 D(21,6,7,8) -166.2714 -DE/DX = 0.0 ! ! D35 D(21,6,7,19) 69.4249 -DE/DX = 0.0 ! ! D36 D(21,6,7,20) -48.3903 -DE/DX = 0.0 ! ! D37 D(22,6,7,8) -49.0083 -DE/DX = 0.0 ! ! D38 D(22,6,7,19) -173.312 -DE/DX = 0.0 ! ! D39 D(22,6,7,20) 68.8727 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -98.5829 -DE/DX = 0.0 ! ! D41 D(19,7,8,9) 24.9965 -DE/DX = 0.0 ! ! D42 D(20,7,8,9) 142.691 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 167.5664 -DE/DX = 0.0 ! ! D44 D(7,8,9,17) 46.8405 -DE/DX = 0.0 ! ! D45 D(7,8,9,18) -73.1336 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) -76.4714 -DE/DX = 0.0 ! ! D47 D(8,9,10,15) 159.6682 -DE/DX = 0.0 ! ! D48 D(8,9,10,16) 41.7321 -DE/DX = 0.0 ! ! D49 D(17,9,10,11) 44.678 -DE/DX = 0.0 ! ! D50 D(17,9,10,15) -79.1823 -DE/DX = 0.0 ! ! D51 D(17,9,10,16) 162.8816 -DE/DX = 0.0 ! ! D52 D(18,9,10,11) 163.8707 -DE/DX = 0.0 ! ! D53 D(18,9,10,15) 40.0103 -DE/DX = 0.0 ! ! D54 D(18,9,10,16) -77.9258 -DE/DX = 0.0 ! ! D55 D(9,10,11,12) -89.0582 -DE/DX = 0.0 ! ! 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KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 14 minutes 4.8 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 11 05:06:54 2019.