Entering Gaussian System, Link 0=g03 Initial command: /sw/gaussian/g03/l1.exe /scratch/Gau-29160.inp -scrdir=/scratch/ Entering Link 1 = /sw/gaussian/g03/l1.exe PID= 29161. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 15-Jul-2010 ****************************************** %chk=oh-h2o-4-h2o-4-b3lyp.chk %NProc=8 Will use up to 8 processors via shared memory. %Mem=8000MB -------------------------------------------------------------- # b3lyp/aug-cc-pvtz opt=(maxcycle=1000) geom=connectivity freq -------------------------------------------------------------- 1/6=1000,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=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; 1/6=1000,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=1000,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H O 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 2 B4 1 A3 4 D2 0 H 2 B5 1 A4 5 D3 0 H 2 B6 1 A5 5 D4 0 O 2 B7 1 A6 5 D5 0 H 8 B8 2 A7 1 D6 0 H 2 B9 1 A8 8 D7 0 O 2 B10 1 A9 8 D8 0 H 2 B11 1 A10 11 D9 0 H 5 B12 2 A11 1 D10 0 O 2 B13 1 A12 11 D11 0 H 11 B14 2 A13 1 D12 0 H 5 B15 2 A14 1 D13 0 O 5 B16 2 A15 1 D14 0 H 8 B17 2 A16 1 D15 0 H 14 B18 2 A17 1 D16 0 O 14 B19 2 A18 1 D17 0 H 11 B20 2 A19 1 D18 0 H 8 B21 2 A20 1 D19 0 O 8 B22 2 A21 1 D20 0 H 5 B23 2 A22 1 D21 0 H 5 B24 2 A23 1 D22 0 O 5 B25 2 A24 1 D23 0 Variables: B1 0.961 B2 2.9977 B3 1.70953 B4 2.70201 B5 1.70953 B6 2.9977 B7 2.70201 B8 2.99501 B9 1.70953 B10 2.70201 B11 1.70953 B12 2.99501 B13 2.70201 B14 1.45739 B15 2.9086 B16 2.10897 B17 2.54107 B18 1.27444 B19 2.02708 B20 2.59058 B21 1.33443 B22 2.3052 B23 2.35112 B24 1.53502 B25 2.1383 A1 120.57881 A2 110.29657 A3 112.68344 A4 110.29657 A5 120.57881 A6 112.68344 A7 63.25071 A8 110.29657 A9 112.68344 A10 110.29657 A11 63.25071 A12 112.68344 A13 94.88004 A14 100.45724 A15 86.92444 A16 98.4113 A17 102.03966 A18 78.48683 A19 99.77455 A20 94.49121 A21 90.6142 A22 99.69907 A23 109.9411 A24 90.95371 D1 -20.12804 D2 1.36571 D3 178.63429 D4 -161.23767 D5 -180. D6 -113.97904 D7 -91.36571 D8 -90. D9 178.63429 D10 -113.97904 D11 180. D12 -115.94607 D13 126.32872 D14 123.40112 D15 126.96497 D16 -123.3662 D17 -122.80987 D18 124.56569 D19 -111.84402 D20 -105.27974 D21 -146.70388 D22 -106.90336 D23 -124.11205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.961 estimate D2E/DX2 ! ! R2 R(2,4) 1.7095 estimate D2E/DX2 ! ! R3 R(2,6) 1.7095 estimate D2E/DX2 ! ! R4 R(2,10) 1.7095 estimate D2E/DX2 ! ! R5 R(2,12) 1.7095 estimate D2E/DX2 ! ! R6 R(3,5) 0.9617 estimate D2E/DX2 ! ! R7 R(3,17) 1.1867 estimate D2E/DX2 ! ! R8 R(4,5) 0.9976 estimate D2E/DX2 ! ! R9 R(5,25) 1.535 estimate D2E/DX2 ! ! R10 R(6,8) 0.9976 estimate D2E/DX2 ! ! R11 R(7,8) 0.9617 estimate D2E/DX2 ! ! R12 R(7,20) 1.2205 estimate D2E/DX2 ! ! R13 R(8,22) 1.3344 estimate D2E/DX2 ! ! R14 R(9,11) 0.9617 estimate D2E/DX2 ! ! R15 R(9,23) 1.4706 estimate D2E/DX2 ! ! R16 R(10,11) 0.9976 estimate D2E/DX2 ! ! R17 R(11,15) 1.4574 estimate D2E/DX2 ! ! R18 R(12,14) 0.9976 estimate D2E/DX2 ! ! R19 R(13,14) 0.9617 estimate D2E/DX2 ! ! R20 R(13,26) 1.5429 estimate D2E/DX2 ! ! R21 R(14,19) 1.2744 estimate D2E/DX2 ! ! R22 R(15,17) 0.9608 estimate D2E/DX2 ! ! R23 R(16,17) 0.9979 estimate D2E/DX2 ! ! R24 R(18,20) 0.9614 estimate D2E/DX2 ! ! R25 R(19,20) 0.9986 estimate D2E/DX2 ! ! R26 R(21,23) 0.9601 estimate D2E/DX2 ! ! R27 R(22,23) 0.9983 estimate D2E/DX2 ! ! R28 R(24,26) 0.9605 estimate D2E/DX2 ! ! R29 R(25,26) 0.9987 estimate D2E/DX2 ! ! A1 A(1,2,4) 110.2966 estimate D2E/DX2 ! ! A2 A(1,2,6) 110.2966 estimate D2E/DX2 ! ! A3 A(1,2,10) 110.2966 estimate D2E/DX2 ! ! A4 A(1,2,12) 110.2966 estimate D2E/DX2 ! ! A5 A(4,2,6) 139.4069 estimate D2E/DX2 ! ! A6 A(4,2,10) 83.0891 estimate D2E/DX2 ! ! A7 A(4,2,12) 83.0891 estimate D2E/DX2 ! ! A8 A(6,2,10) 83.0891 estimate D2E/DX2 ! ! A9 A(6,2,12) 83.0891 estimate D2E/DX2 ! ! A10 A(10,2,12) 139.4069 estimate D2E/DX2 ! ! A11 A(5,3,17) 157.9067 estimate D2E/DX2 ! ! A12 A(2,4,5) 172.6592 estimate D2E/DX2 ! ! A13 A(3,5,4) 102.3181 estimate D2E/DX2 ! ! A14 A(3,5,25) 126.4699 estimate D2E/DX2 ! ! A15 A(4,5,25) 108.9621 estimate D2E/DX2 ! ! A16 A(2,6,8) 172.6592 estimate D2E/DX2 ! ! A17 A(8,7,20) 142.8207 estimate D2E/DX2 ! ! A18 A(6,8,7) 102.3181 estimate D2E/DX2 ! ! A19 A(6,8,22) 93.9572 estimate D2E/DX2 ! ! A20 A(7,8,22) 127.4496 estimate D2E/DX2 ! ! A21 A(11,9,23) 152.7899 estimate D2E/DX2 ! ! A22 A(2,10,11) 172.6592 estimate D2E/DX2 ! ! A23 A(9,11,10) 102.3181 estimate D2E/DX2 ! ! A24 A(9,11,15) 123.3866 estimate D2E/DX2 ! ! A25 A(10,11,15) 94.6751 estimate D2E/DX2 ! ! A26 A(2,12,14) 172.6592 estimate D2E/DX2 ! ! A27 A(14,13,26) 156.8919 estimate D2E/DX2 ! ! A28 A(12,14,13) 102.3181 estimate D2E/DX2 ! ! A29 A(12,14,19) 102.4102 estimate D2E/DX2 ! ! A30 A(13,14,19) 114.4959 estimate D2E/DX2 ! ! A31 A(11,15,17) 145.7686 estimate D2E/DX2 ! ! A32 A(3,17,15) 125.8164 estimate D2E/DX2 ! ! A33 A(3,17,16) 127.1977 estimate D2E/DX2 ! ! A34 A(15,17,16) 102.3615 estimate D2E/DX2 ! ! A35 A(14,19,20) 125.7686 estimate D2E/DX2 ! ! A36 A(7,20,18) 93.0293 estimate D2E/DX2 ! ! A37 A(7,20,19) 157.1659 estimate D2E/DX2 ! ! A38 A(18,20,19) 102.3022 estimate D2E/DX2 ! ! A39 A(8,22,23) 162.1778 estimate D2E/DX2 ! ! A40 A(9,23,21) 81.6769 estimate D2E/DX2 ! ! A41 A(9,23,22) 105.0433 estimate D2E/DX2 ! ! A42 A(21,23,22) 102.3264 estimate D2E/DX2 ! ! A43 A(5,25,26) 113.4211 estimate D2E/DX2 ! ! A44 A(13,26,24) 128.22 estimate D2E/DX2 ! ! A45 A(13,26,25) 123.4827 estimate D2E/DX2 ! ! A46 A(24,26,25) 102.3674 estimate D2E/DX2 ! ! D1 D(1,2,4,5) 152.2165 estimate D2E/DX2 ! ! D2 D(6,2,4,5) -27.7835 estimate D2E/DX2 ! ! D3 D(10,2,4,5) 43.0858 estimate D2E/DX2 ! ! D4 D(12,2,4,5) -98.6529 estimate D2E/DX2 ! ! D5 D(1,2,6,8) 152.2165 estimate D2E/DX2 ! ! D6 D(4,2,6,8) -27.7835 estimate D2E/DX2 ! ! D7 D(10,2,6,8) -98.6529 estimate D2E/DX2 ! ! D8 D(12,2,6,8) 43.0858 estimate D2E/DX2 ! ! D9 D(1,2,10,11) 152.2165 estimate D2E/DX2 ! ! D10 D(4,2,10,11) -98.6529 estimate D2E/DX2 ! ! D11 D(6,2,10,11) 43.0858 estimate D2E/DX2 ! ! D12 D(12,2,10,11) -27.7835 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 152.2165 estimate D2E/DX2 ! ! D14 D(4,2,12,14) 43.0858 estimate D2E/DX2 ! ! D15 D(6,2,12,14) -98.6529 estimate D2E/DX2 ! ! D16 D(10,2,12,14) -27.7835 estimate D2E/DX2 ! ! D17 D(17,3,5,4) 22.574 estimate D2E/DX2 ! ! D18 D(17,3,5,25) -102.5256 estimate D2E/DX2 ! ! D19 D(5,3,17,15) -56.0607 estimate D2E/DX2 ! ! D20 D(5,3,17,16) 152.3989 estimate D2E/DX2 ! ! D21 D(2,4,5,3) -32.9358 estimate D2E/DX2 ! ! D22 D(2,4,5,25) 102.9822 estimate D2E/DX2 ! ! D23 D(3,5,25,26) 73.8519 estimate D2E/DX2 ! ! D24 D(4,5,25,26) -48.4565 estimate D2E/DX2 ! ! D25 D(2,6,8,7) -32.9358 estimate D2E/DX2 ! ! D26 D(2,6,8,22) 96.7803 estimate D2E/DX2 ! ! D27 D(20,7,8,6) 11.7814 estimate D2E/DX2 ! ! D28 D(20,7,8,22) -93.065 estimate D2E/DX2 ! ! D29 D(8,7,20,18) 159.6373 estimate D2E/DX2 ! ! D30 D(8,7,20,19) -67.8693 estimate D2E/DX2 ! ! D31 D(6,8,22,23) 54.9683 estimate D2E/DX2 ! ! D32 D(7,8,22,23) 163.7735 estimate D2E/DX2 ! ! D33 D(23,9,11,10) -54.5937 estimate D2E/DX2 ! ! D34 D(23,9,11,15) -158.7063 estimate D2E/DX2 ! ! D35 D(11,9,23,21) 175.433 estimate D2E/DX2 ! ! D36 D(11,9,23,22) 74.8248 estimate D2E/DX2 ! ! D37 D(2,10,11,9) -32.9358 estimate D2E/DX2 ! ! D38 D(2,10,11,15) 92.7253 estimate D2E/DX2 ! ! D39 D(9,11,15,17) 75.0814 estimate D2E/DX2 ! ! D40 D(10,11,15,17) -32.993 estimate D2E/DX2 ! ! D41 D(2,12,14,13) -32.9358 estimate D2E/DX2 ! ! D42 D(2,12,14,19) 85.9198 estimate D2E/DX2 ! ! D43 D(26,13,14,12) 15.6284 estimate D2E/DX2 ! ! D44 D(26,13,14,19) -94.3233 estimate D2E/DX2 ! ! D45 D(14,13,26,24) 76.775 estimate D2E/DX2 ! ! D46 D(14,13,26,25) -71.1923 estimate D2E/DX2 ! ! D47 D(12,14,19,20) -3.3653 estimate D2E/DX2 ! ! D48 D(13,14,19,20) 106.5307 estimate D2E/DX2 ! ! D49 D(11,15,17,3) 59.1859 estimate D2E/DX2 ! ! D50 D(11,15,17,16) -143.6814 estimate D2E/DX2 ! ! D51 D(14,19,20,7) 55.775 estimate D2E/DX2 ! ! D52 D(14,19,20,18) -173.1308 estimate D2E/DX2 ! ! D53 D(8,22,23,9) -78.1366 estimate D2E/DX2 ! ! D54 D(8,22,23,21) -162.7026 estimate D2E/DX2 ! ! D55 D(5,25,26,13) 78.5173 estimate D2E/DX2 ! ! D56 D(5,25,26,24) -76.2303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 0.961000 3 1 0 2.580812 0.000000 2.486000 4 1 0 1.505457 -0.551755 1.554000 5 8 0 2.360529 -0.801858 2.003000 6 1 0 -1.505457 0.551755 1.554000 7 1 0 -2.580812 0.000000 2.486000 8 8 0 -2.360529 0.801858 2.003000 9 1 0 0.000000 2.580812 2.486000 10 1 0 0.551755 1.505457 1.554000 11 8 0 0.801858 2.360529 2.003000 12 1 0 -0.551755 -1.505457 1.554000 13 1 0 0.000000 -2.580812 2.486000 14 8 0 -0.801858 -2.360529 2.003000 15 1 0 1.996200 1.816868 2.637000 16 1 0 2.944166 1.433544 3.770000 17 8 0 2.403843 1.040205 3.029000 18 1 0 -2.779324 -1.177084 3.541000 19 1 0 -1.781367 -2.007637 2.738000 20 8 0 -2.129002 -1.077113 2.840000 21 1 0 -1.237880 2.892058 3.509000 22 1 0 -1.873903 1.940667 2.500000 23 8 0 -1.445106 2.839265 2.573000 24 1 0 1.590045 -1.883766 3.943000 25 1 0 2.220615 -2.212461 2.592000 26 8 0 1.384450 -2.339774 3.123000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961000 0.000000 3 H 3.583404 2.997701 0.000000 4 H 2.232879 1.709527 1.526252 0.000000 5 O 3.197981 2.702006 0.961660 0.997648 0.000000 6 H 2.232879 1.709527 4.227369 3.206764 4.120645 7 H 3.583404 2.997701 5.161623 4.227369 5.029226 8 O 3.197981 2.702006 5.029226 4.120645 4.986010 9 H 3.583404 2.997701 3.649819 3.598333 4.153052 10 H 2.232879 1.709527 2.692972 2.267525 2.965968 11 O 3.197981 2.702006 2.995006 3.029530 3.525641 12 H 2.232879 1.709527 3.598333 2.267525 3.029530 13 H 3.583404 2.997701 3.649819 2.692972 2.995006 14 O 3.197981 2.702006 4.153052 2.965968 3.525641 15 H 3.773539 3.177232 1.914571 2.650301 2.718901 16 H 4.993602 4.314353 1.958502 3.304838 2.908599 17 O 4.004414 3.337231 1.186674 2.348842 2.108969 18 H 4.652833 3.970714 5.588346 4.764300 5.378135 19 H 3.834125 3.218944 4.808608 3.784793 4.376006 20 O 3.709234 3.037015 4.844361 3.890898 4.575174 21 H 4.712688 4.048290 4.898258 4.817444 5.372299 22 H 3.678002 3.105837 4.859102 4.304318 5.069405 23 O 4.095130 3.570476 4.927170 4.609034 5.297692 24 H 4.650169 3.868998 2.579349 2.736555 2.351121 25 H 4.067503 3.533592 2.244095 2.084908 1.535023 26 O 4.140577 3.473541 2.703996 2.381894 2.138298 6 7 8 9 10 6 H 0.000000 7 H 1.526252 0.000000 8 O 0.997648 0.961660 0.000000 9 H 2.692972 3.649819 2.995006 0.000000 10 H 2.267525 3.598333 3.029530 1.526252 0.000000 11 O 2.965968 4.153052 3.525641 0.961660 0.997648 12 H 2.267525 2.692972 2.965968 4.227369 3.206764 13 H 3.598333 3.649819 4.153052 5.161623 4.227369 14 O 3.029530 2.995006 3.525641 5.029226 4.120645 15 H 3.877500 4.926748 4.518107 2.142715 1.832018 16 H 5.048500 5.850563 5.626821 3.410718 3.261819 17 O 4.206761 5.120904 4.879419 2.906334 2.412947 18 H 2.925712 1.593097 2.541071 4.791602 4.715960 19 H 2.833455 2.175597 2.961235 4.928552 4.380313 20 O 2.166983 1.220500 2.069953 4.247161 3.938263 21 H 3.061150 3.348730 2.810216 1.635772 2.991234 22 H 1.720391 2.065454 1.334428 1.980277 2.639724 23 O 2.504936 3.059219 2.305195 1.470612 2.608612 24 H 4.606649 4.802861 5.155892 4.958180 4.274600 25 H 4.754150 5.287714 5.515426 5.283732 4.205407 26 O 4.378843 4.647968 5.014890 5.151178 4.235675 11 12 13 14 15 11 O 0.000000 12 H 4.120645 0.000000 13 H 5.029226 1.526252 0.000000 14 O 4.986010 0.997648 0.961660 0.000000 15 H 1.457387 4.324674 4.831895 5.067715 0.000000 16 H 2.927640 5.076401 5.141189 5.616937 1.526193 17 O 2.315661 4.170321 4.380077 4.784787 0.960751 18 H 5.263555 3.003009 3.287571 2.770624 5.708467 19 H 5.127782 1.779322 1.888200 1.274439 5.376528 20 O 4.594332 2.079659 2.630413 2.027075 5.043176 21 H 2.590577 4.861165 5.703611 5.481589 3.517910 22 H 2.753724 3.810349 4.894433 4.460558 3.874506 23 O 2.367052 4.551159 5.610092 5.270344 3.590540 24 H 4.732746 3.230750 2.266488 3.116425 3.945288 25 H 4.824109 3.043572 2.253453 3.082886 4.035825 26 O 4.866895 2.628067 1.542909 2.456577 4.229434 16 17 18 19 20 16 H 0.000000 17 O 0.997871 0.000000 18 H 6.294932 5.660719 0.000000 19 H 5.936111 5.185557 1.526613 0.000000 20 O 5.736317 5.006539 0.961413 0.998563 0.000000 21 H 4.436766 4.113624 4.351435 4.989672 4.122618 22 H 5.008380 4.403383 3.409374 3.956552 3.047568 23 O 4.761783 4.273051 4.341453 4.861353 3.984598 24 H 3.587216 3.169743 4.444367 3.582428 3.962147 25 H 3.899303 3.287002 5.193458 4.009879 4.502186 26 O 4.133916 3.531609 4.343223 3.206390 3.744161 21 22 23 24 25 21 H 0.000000 22 H 1.525698 0.000000 23 O 0.960118 0.998336 0.000000 24 H 5.567227 5.357936 5.778933 0.000000 25 H 6.233633 5.832839 6.241619 1.526715 0.000000 26 O 5.864953 5.415456 5.927169 0.960527 0.998670 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112083 0.112997 2.306450 2 8 0 -0.058064 0.089628 1.347254 3 1 0 1.709352 -1.899954 -0.032606 4 1 0 1.373630 -0.703170 0.853083 5 8 0 2.145240 -1.197549 0.458737 6 1 0 -1.423091 0.853587 0.657653 7 1 0 -1.654036 2.005043 -0.317159 8 8 0 -2.144224 1.326129 0.155684 9 1 0 -1.924635 -1.633990 -0.243741 10 1 0 -0.804025 -1.326020 0.745618 11 8 0 -1.262646 -2.084934 0.288435 12 1 0 0.754563 1.476437 0.765117 13 1 0 1.979951 1.739080 -0.106024 14 8 0 1.263662 2.213514 0.325986 15 1 0 -0.037498 -2.648647 -0.264028 16 1 0 0.933869 -3.142878 -1.332413 17 8 0 0.837681 -2.459037 -0.612097 18 1 0 -0.833665 2.898785 -1.349717 19 1 0 0.399765 2.706071 -0.471048 20 8 0 -0.524933 2.358503 -0.616849 21 1 0 -2.909198 -0.925752 -1.341368 22 1 0 -2.660663 0.201689 -0.343941 23 8 0 -3.056907 -0.711715 -0.417140 24 1 0 2.570657 0.045198 -1.491230 25 1 0 3.154250 -0.184205 -0.099234 26 8 0 2.735549 0.518677 -0.671937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9655559 0.8290410 0.5128942 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 642.3761265571 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -687.500095727 A.U. after 16 cycles Convg = 0.4770D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.99585 -18.97002 -18.96562 -18.95616 -18.94613 Alpha occ. eigenvalues -- -18.93584 -18.91753 -18.90670 -18.89296 -0.92028 Alpha occ. eigenvalues -- -0.91644 -0.87895 -0.87016 -0.84644 -0.82416 Alpha occ. eigenvalues -- -0.80455 -0.79379 -0.75078 -0.45300 -0.42513 Alpha occ. eigenvalues -- -0.41735 -0.40489 -0.37155 -0.36797 -0.34977 Alpha occ. eigenvalues -- -0.33472 -0.31886 -0.28992 -0.27816 -0.25422 Alpha occ. eigenvalues -- -0.23848 -0.23402 -0.22928 -0.21089 -0.19367 Alpha occ. eigenvalues -- -0.17927 -0.16039 -0.15455 -0.14876 -0.13138 Alpha occ. eigenvalues -- -0.12711 -0.12342 -0.10932 -0.10453 -0.08354 Alpha virt. eigenvalues -- 0.07286 0.08501 0.09665 0.10540 0.11025 Alpha virt. eigenvalues -- 0.11818 0.12431 0.13104 0.13460 0.14002 Alpha virt. eigenvalues -- 0.14194 0.14845 0.15463 0.15982 0.16357 Alpha virt. eigenvalues -- 0.16519 0.16774 0.17205 0.18465 0.18620 Alpha virt. eigenvalues -- 0.19818 0.20754 0.21484 0.22012 0.22801 Alpha virt. eigenvalues -- 0.23277 0.23925 0.24400 0.24649 0.25321 Alpha virt. eigenvalues -- 0.25512 0.25751 0.26595 0.26813 0.26884 Alpha virt. eigenvalues -- 0.27413 0.28043 0.28584 0.29355 0.29688 Alpha virt. eigenvalues -- 0.29903 0.30023 0.30332 0.30868 0.31387 Alpha virt. eigenvalues -- 0.31758 0.32645 0.33394 0.34199 0.34496 Alpha virt. eigenvalues -- 0.35213 0.35796 0.36238 0.36777 0.36936 Alpha virt. eigenvalues -- 0.38244 0.38550 0.38733 0.39357 0.40216 Alpha virt. eigenvalues -- 0.40729 0.41663 0.42012 0.43351 0.43466 Alpha virt. eigenvalues -- 0.44204 0.44466 0.44567 0.45509 0.46088 Alpha virt. eigenvalues -- 0.46393 0.46658 0.47264 0.47310 0.47928 Alpha virt. eigenvalues -- 0.48112 0.48559 0.49219 0.49479 0.49841 Alpha virt. eigenvalues -- 0.49932 0.50272 0.50794 0.51194 0.51426 Alpha virt. eigenvalues -- 0.51616 0.52485 0.52795 0.53162 0.53601 Alpha virt. eigenvalues -- 0.53981 0.54194 0.54279 0.55042 0.55373 Alpha virt. eigenvalues -- 0.55642 0.56237 0.56794 0.57640 0.57720 Alpha virt. eigenvalues -- 0.58349 0.58777 0.59275 0.60065 0.60244 Alpha virt. eigenvalues -- 0.60578 0.61588 0.61788 0.62809 0.63376 Alpha virt. eigenvalues -- 0.63581 0.64523 0.64799 0.65055 0.65672 Alpha virt. eigenvalues -- 0.66169 0.67095 0.67587 0.68505 0.69810 Alpha virt. eigenvalues -- 0.70326 0.70548 0.71607 0.72394 0.73190 Alpha virt. eigenvalues -- 0.73641 0.74377 0.74814 0.75849 0.76194 Alpha virt. eigenvalues -- 0.77453 0.77850 0.78145 0.79242 0.80327 Alpha virt. eigenvalues -- 0.81394 0.81984 0.82278 0.83410 0.83804 Alpha virt. eigenvalues -- 0.84245 0.85200 0.85880 0.86389 0.87774 Alpha virt. eigenvalues -- 0.87977 0.88944 0.89330 0.90070 0.91123 Alpha virt. eigenvalues -- 0.91387 0.91707 0.92990 0.93546 0.93769 Alpha virt. eigenvalues -- 0.94146 0.94349 0.95230 0.95677 0.96070 Alpha virt. eigenvalues -- 0.96253 0.97706 0.98020 0.98328 0.98678 Alpha virt. eigenvalues -- 0.99759 1.00445 1.01070 1.01511 1.01813 Alpha virt. eigenvalues -- 1.02173 1.03067 1.03272 1.03455 1.04190 Alpha virt. eigenvalues -- 1.04771 1.05538 1.05955 1.06383 1.07035 Alpha virt. eigenvalues -- 1.07265 1.07520 1.08114 1.08929 1.09165 Alpha virt. eigenvalues -- 1.09611 1.10457 1.10703 1.11991 1.12435 Alpha virt. eigenvalues -- 1.13245 1.13729 1.13848 1.14649 1.15157 Alpha virt. eigenvalues -- 1.15722 1.16032 1.16251 1.16453 1.17605 Alpha virt. eigenvalues -- 1.19301 1.19677 1.19984 1.20689 1.21135 Alpha virt. eigenvalues -- 1.21598 1.22172 1.23650 1.24059 1.24190 Alpha virt. eigenvalues -- 1.25003 1.25457 1.25934 1.26521 1.26714 Alpha virt. eigenvalues -- 1.27543 1.28029 1.29613 1.30259 1.31030 Alpha virt. eigenvalues -- 1.31261 1.31541 1.32089 1.32616 1.33703 Alpha virt. eigenvalues -- 1.34661 1.34951 1.35234 1.35958 1.36138 Alpha virt. eigenvalues -- 1.37114 1.37563 1.38005 1.38625 1.39035 Alpha virt. eigenvalues -- 1.40680 1.41410 1.42176 1.42509 1.43812 Alpha virt. eigenvalues -- 1.44476 1.44952 1.45254 1.46100 1.46963 Alpha virt. eigenvalues -- 1.47803 1.48201 1.48903 1.49646 1.50885 Alpha virt. eigenvalues -- 1.51127 1.51280 1.52911 1.53369 1.53793 Alpha virt. eigenvalues -- 1.54534 1.55277 1.55746 1.56896 1.57967 Alpha virt. eigenvalues -- 1.58274 1.58468 1.60207 1.60875 1.61126 Alpha virt. eigenvalues -- 1.61290 1.63360 1.64499 1.65262 1.66365 Alpha virt. eigenvalues -- 1.66913 1.67123 1.67809 1.68765 1.69225 Alpha virt. eigenvalues -- 1.70305 1.70883 1.71091 1.71565 1.72494 Alpha virt. eigenvalues -- 1.72871 1.73728 1.75277 1.75719 1.76050 Alpha virt. eigenvalues -- 1.76938 1.77749 1.78774 1.78967 1.79425 Alpha virt. eigenvalues -- 1.79786 1.81392 1.81547 1.82625 1.82918 Alpha virt. eigenvalues -- 1.84063 1.84843 1.86257 1.86489 1.87454 Alpha virt. eigenvalues -- 1.87903 1.88843 1.90148 1.90328 1.90940 Alpha virt. eigenvalues -- 1.92274 1.92569 1.93594 1.94257 1.95405 Alpha virt. eigenvalues -- 1.96595 1.97301 1.98625 1.99477 2.00001 Alpha virt. eigenvalues -- 2.00700 2.01476 2.01615 2.03101 2.04786 Alpha virt. eigenvalues -- 2.05211 2.06223 2.07155 2.07589 2.09122 Alpha virt. eigenvalues -- 2.09595 2.11101 2.12503 2.12744 2.13735 Alpha virt. eigenvalues -- 2.15329 2.16715 2.18388 2.18936 2.19630 Alpha virt. eigenvalues -- 2.20713 2.22414 2.22747 2.24686 2.26655 Alpha virt. eigenvalues -- 2.27430 2.29208 2.30993 2.31660 2.33601 Alpha virt. eigenvalues -- 2.34357 2.35619 2.36104 2.37943 2.39398 Alpha virt. eigenvalues -- 2.40007 2.41935 2.43135 2.44128 2.44911 Alpha virt. eigenvalues -- 2.45681 2.46477 2.47923 2.48382 2.49920 Alpha virt. eigenvalues -- 2.50365 2.51259 2.51631 2.52479 2.53078 Alpha virt. eigenvalues -- 2.54233 2.54552 2.55610 2.57055 2.57320 Alpha virt. eigenvalues -- 2.58471 2.59383 2.60173 2.60989 2.61604 Alpha virt. eigenvalues -- 2.62731 2.63327 2.64512 2.64980 2.65801 Alpha virt. eigenvalues -- 2.66127 2.67000 2.68116 2.69002 2.69118 Alpha virt. eigenvalues -- 2.70749 2.70839 2.71667 2.72069 2.74180 Alpha virt. eigenvalues -- 2.74569 2.76088 2.76507 2.77299 2.77563 Alpha virt. eigenvalues -- 2.78024 2.79601 2.80045 2.80387 2.80666 Alpha virt. eigenvalues -- 2.82259 2.83433 2.85138 2.85336 2.86035 Alpha virt. eigenvalues -- 2.86674 2.87304 2.87696 2.88656 2.90144 Alpha virt. eigenvalues -- 2.90474 2.91421 2.91967 2.93325 2.94548 Alpha virt. eigenvalues -- 2.95139 2.95500 2.96353 2.96732 2.98724 Alpha virt. eigenvalues -- 2.99821 3.00916 3.01927 3.02665 3.05231 Alpha virt. eigenvalues -- 3.05720 3.07080 3.07656 3.10172 3.10700 Alpha virt. eigenvalues -- 3.11959 3.12206 3.13203 3.13881 3.14688 Alpha virt. eigenvalues -- 3.17292 3.18646 3.19657 3.20772 3.21422 Alpha virt. eigenvalues -- 3.22620 3.23700 3.24575 3.26337 3.27375 Alpha virt. eigenvalues -- 3.29050 3.29807 3.32099 3.33024 3.33183 Alpha virt. eigenvalues -- 3.34635 3.36948 3.40477 3.43384 3.44332 Alpha virt. eigenvalues -- 3.47028 3.51344 3.51880 3.55603 3.59689 Alpha virt. eigenvalues -- 3.60445 3.63314 3.67815 3.84250 3.87897 Alpha virt. eigenvalues -- 3.88135 3.92654 3.96351 4.01685 4.02048 Alpha virt. eigenvalues -- 4.05146 4.05510 4.07222 4.07562 4.09499 Alpha virt. eigenvalues -- 4.10215 4.11529 4.12041 4.12778 4.13404 Alpha virt. eigenvalues -- 4.14623 4.15877 4.16738 4.17552 4.18296 Alpha virt. eigenvalues -- 4.19929 4.21164 4.22065 4.23333 4.24748 Alpha virt. eigenvalues -- 4.25182 4.27047 4.28097 4.28557 4.28640 Alpha virt. eigenvalues -- 4.30131 4.31839 4.32708 4.33449 4.34368 Alpha virt. eigenvalues -- 4.36414 4.37752 4.38700 4.40001 4.40254 Alpha virt. eigenvalues -- 4.41700 4.42370 4.43164 4.44383 4.45390 Alpha virt. eigenvalues -- 4.46227 4.46891 4.47805 4.49128 4.50844 Alpha virt. eigenvalues -- 4.52673 4.53038 4.54136 4.54842 4.55301 Alpha virt. eigenvalues -- 4.56544 4.58291 4.58878 4.59678 4.60422 Alpha virt. eigenvalues -- 4.61211 4.62366 4.63711 4.64318 4.65938 Alpha virt. eigenvalues -- 4.66808 4.67895 4.68741 4.69441 4.69736 Alpha virt. eigenvalues -- 4.70850 4.71491 4.72506 4.73493 4.73950 Alpha virt. eigenvalues -- 4.75539 4.75945 4.76924 4.77919 4.79268 Alpha virt. eigenvalues -- 4.80878 4.82171 4.83365 4.83803 4.85458 Alpha virt. eigenvalues -- 4.86184 4.86751 4.88330 4.89504 4.91272 Alpha virt. eigenvalues -- 4.91882 4.93255 4.95667 4.96002 4.96396 Alpha virt. eigenvalues -- 4.99923 5.00877 5.02040 5.03927 5.04871 Alpha virt. eigenvalues -- 5.06485 5.07661 5.09049 5.10117 5.10751 Alpha virt. eigenvalues -- 5.12115 5.12892 5.13766 5.16833 5.18828 Alpha virt. eigenvalues -- 5.19582 5.20423 5.21089 5.23430 5.23831 Alpha virt. eigenvalues -- 5.24706 5.26479 5.27587 5.29435 5.30354 Alpha virt. eigenvalues -- 5.31969 5.32298 5.33758 5.37708 5.39022 Alpha virt. eigenvalues -- 5.42406 5.43300 5.45149 5.46395 5.47643 Alpha virt. eigenvalues -- 5.47784 5.50083 5.51676 5.53005 5.53917 Alpha virt. eigenvalues -- 5.55799 5.58929 5.62317 5.63868 5.64751 Alpha virt. eigenvalues -- 5.68354 5.70045 5.71027 5.73945 5.75360 Alpha virt. eigenvalues -- 5.77826 5.79632 5.82136 5.82947 5.84888 Alpha virt. eigenvalues -- 5.87175 5.89938 5.92167 5.95979 5.97567 Alpha virt. eigenvalues -- 5.98846 6.02029 6.04160 6.11002 6.14041 Alpha virt. eigenvalues -- 6.19333 6.20299 6.26208 6.29171 6.29959 Alpha virt. eigenvalues -- 6.31662 6.37567 6.39191 6.41216 6.42062 Alpha virt. eigenvalues -- 6.44490 6.45358 6.47693 6.48976 6.49727 Alpha virt. eigenvalues -- 6.54948 6.57147 6.61267 6.65227 6.70608 Alpha virt. eigenvalues -- 6.74345 6.76497 6.78833 6.79403 6.82301 Alpha virt. eigenvalues -- 6.83492 6.86066 6.86864 6.88823 6.89466 Alpha virt. eigenvalues -- 6.90048 6.91271 6.92572 6.94875 6.95877 Alpha virt. eigenvalues -- 6.97352 6.97845 6.99341 7.01866 7.02653 Alpha virt. eigenvalues -- 7.03449 7.04294 7.06330 7.06732 7.07076 Alpha virt. eigenvalues -- 7.08399 7.09009 7.09518 7.09905 7.13097 Alpha virt. eigenvalues -- 7.14059 7.16600 7.18126 7.20263 7.20870 Alpha virt. eigenvalues -- 7.23343 7.23663 7.25087 7.25904 7.26733 Alpha virt. eigenvalues -- 7.28387 7.28608 7.30446 7.32163 7.33240 Alpha virt. eigenvalues -- 7.33978 7.34160 7.35447 7.37895 7.38733 Alpha virt. eigenvalues -- 7.40104 7.42475 7.44352 7.44481 7.48810 Alpha virt. eigenvalues -- 7.50543 7.50724 7.52318 7.54692 7.55944 Alpha virt. eigenvalues -- 7.57084 7.57978 7.59935 7.61152 7.62074 Alpha virt. eigenvalues -- 7.64063 7.66116 7.67097 7.68666 7.73075 Alpha virt. eigenvalues -- 7.73855 7.75307 7.77520 7.80270 7.80976 Alpha virt. eigenvalues -- 7.86964 7.87371 7.88919 7.90450 7.94608 Alpha virt. eigenvalues -- 7.95979 7.97506 8.00593 8.03530 8.08877 Alpha virt. eigenvalues -- 8.13424 8.17430 8.20144 8.24462 8.25150 Alpha virt. eigenvalues -- 8.32321 8.36255 8.38952 8.40326 8.42717 Alpha virt. eigenvalues -- 8.46168 8.54113 8.58347 8.64350 8.78110 Alpha virt. eigenvalues -- 8.92829 8.96699 8.97619 9.04472 9.16064 Alpha virt. eigenvalues -- 9.18296 16.38520 16.67532 16.80674 16.98936 Alpha virt. eigenvalues -- 17.79779 18.02450 18.21477 18.47641 19.37904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.787986 0.181787 -0.006408 -0.008926 -0.003211 -0.008782 2 O 0.181787 8.800180 0.046076 0.068812 -0.135549 0.067760 3 H -0.006408 0.046076 0.897932 0.090072 -0.069156 -0.001151 4 H -0.008926 0.068812 0.090072 0.501029 -0.063777 -0.000076 5 O -0.003211 -0.135549 -0.069156 -0.063777 9.388288 0.003039 6 H -0.008782 0.067760 -0.001151 -0.000076 0.003039 0.458857 7 H -0.003321 0.019327 -0.000142 0.000758 -0.000656 0.054930 8 O -0.002951 -0.111591 -0.000110 0.000118 -0.004163 0.007287 9 H -0.004729 0.027537 -0.000354 0.002280 0.003929 0.006517 10 H -0.004997 0.055812 0.002081 -0.002772 -0.010517 -0.005263 11 O -0.004443 -0.103328 0.007103 -0.000852 -0.007363 -0.008442 12 H -0.002281 0.034702 0.003800 -0.002824 -0.001024 0.000605 13 H -0.004076 0.028740 -0.002086 0.001529 0.015042 0.000070 14 O -0.001612 -0.100347 0.002628 -0.005405 -0.017823 -0.012138 15 H -0.002152 0.009419 0.038866 -0.006650 0.006598 0.000500 16 H -0.000610 0.001686 -0.003181 0.004558 0.010207 0.000124 17 O 0.004336 -0.008760 -0.121892 0.017791 -0.242825 -0.000707 18 H -0.000001 -0.002769 0.000290 -0.000207 0.000540 -0.004501 19 H -0.001159 0.007915 -0.001352 0.002642 0.004137 0.005347 20 O 0.000764 0.010227 -0.000141 -0.000065 0.000432 -0.013079 21 H -0.000214 0.000335 0.000059 0.000410 -0.000305 -0.002558 22 H -0.001324 0.009586 -0.000176 0.000154 0.001501 0.028116 23 O 0.000130 0.023059 -0.000227 -0.001285 0.000146 0.019456 24 H -0.000407 0.000046 -0.007897 -0.014545 0.014891 -0.000471 25 H -0.000952 0.003961 0.015336 -0.002632 0.028655 -0.000660 26 O 0.001092 0.006846 0.064212 0.016781 -0.296414 0.000819 7 8 9 10 11 12 1 H -0.003321 -0.002951 -0.004729 -0.004997 -0.004443 -0.002281 2 O 0.019327 -0.111591 0.027537 0.055812 -0.103328 0.034702 3 H -0.000142 -0.000110 -0.000354 0.002081 0.007103 0.003800 4 H 0.000758 0.000118 0.002280 -0.002772 -0.000852 -0.002824 5 O -0.000656 -0.004163 0.003929 -0.010517 -0.007363 -0.001024 6 H 0.054930 0.007287 0.006517 -0.005263 -0.008442 0.000605 7 H 0.740574 0.091412 0.000115 -0.001183 0.000691 -0.006693 8 O 0.091412 9.067354 -0.000250 -0.004073 -0.003272 -0.006134 9 H 0.000115 -0.000250 0.725569 0.080513 0.064146 -0.000009 10 H -0.001183 -0.004073 0.080513 0.450010 -0.002855 0.001362 11 O 0.000691 -0.003272 0.064146 -0.002855 8.823789 -0.001240 12 H -0.006693 -0.006134 -0.000009 0.001362 -0.001240 0.501040 13 H -0.001422 0.003218 -0.000428 0.000503 0.000865 0.067268 14 O 0.009538 -0.015039 0.000156 0.002018 -0.003861 -0.069453 15 H -0.000496 0.001802 0.041526 0.016046 0.034921 -0.000390 16 H -0.000019 -0.000208 0.003174 -0.001013 0.001432 0.000205 17 O 0.000141 0.001159 0.016977 0.003093 -0.172934 -0.002013 18 H -0.047920 0.012366 0.000428 -0.000465 0.000404 0.010938 19 H -0.002235 0.017994 0.000288 -0.001344 0.000104 0.025114 20 O -0.034522 -0.273540 -0.002189 0.002718 0.000573 -0.014008 21 H 0.001742 -0.000086 0.023363 -0.001114 -0.016750 0.000117 22 H 0.066463 -0.115355 0.020688 0.005435 0.027391 0.001275 23 O 0.023649 -0.252929 -0.064719 0.002113 -0.187917 -0.002391 24 H -0.000188 -0.000047 -0.000478 0.001346 0.000242 -0.000504 25 H 0.000154 -0.000076 -0.000314 0.001227 -0.000131 -0.002766 26 O 0.000593 0.003405 0.000602 -0.002118 0.001512 0.038522 13 14 15 16 17 18 1 H -0.004076 -0.001612 -0.002152 -0.000610 0.004336 -0.000001 2 O 0.028740 -0.100347 0.009419 0.001686 -0.008760 -0.002769 3 H -0.002086 0.002628 0.038866 -0.003181 -0.121892 0.000290 4 H 0.001529 -0.005405 -0.006650 0.004558 0.017791 -0.000207 5 O 0.015042 -0.017823 0.006598 0.010207 -0.242825 0.000540 6 H 0.000070 -0.012138 0.000500 0.000124 -0.000707 -0.004501 7 H -0.001422 0.009538 -0.000496 -0.000019 0.000141 -0.047920 8 O 0.003218 -0.015039 0.001802 -0.000208 0.001159 0.012366 9 H -0.000428 0.000156 0.041526 0.003174 0.016977 0.000428 10 H 0.000503 0.002018 0.016046 -0.001013 0.003093 -0.000465 11 O 0.000865 -0.003861 0.034921 0.001432 -0.172934 0.000404 12 H 0.067268 -0.069453 -0.000390 0.000205 -0.002013 0.010938 13 H 0.666596 0.069594 -0.000280 -0.000204 0.000376 -0.000876 14 O 0.069594 8.973971 0.000076 0.000210 0.001622 0.006511 15 H -0.000280 0.000076 0.537404 -0.015030 0.192505 -0.000130 16 H -0.000204 0.000210 -0.015030 0.707905 0.225060 -0.000035 17 O 0.000376 0.001622 0.192505 0.225060 8.290740 0.000058 18 H -0.000876 0.006511 -0.000130 -0.000035 0.000058 0.858068 19 H 0.041957 0.026740 0.000036 0.000000 -0.000306 -0.060506 20 O 0.024632 -0.264165 -0.000022 -0.000022 -0.001768 0.227421 21 H 0.000072 0.000385 0.000201 -0.000284 -0.000483 -0.000458 22 H -0.000346 0.000059 -0.000310 0.000039 -0.000020 0.000029 23 O -0.000228 -0.001054 0.004791 0.001538 -0.007303 0.000408 24 H 0.018331 0.029758 -0.000735 0.000133 0.003810 -0.000055 25 H 0.013739 0.029157 -0.000299 -0.001670 0.008736 -0.000425 26 O -0.101560 -0.179990 0.003021 0.003259 -0.032644 0.004112 19 20 21 22 23 24 1 H -0.001159 0.000764 -0.000214 -0.001324 0.000130 -0.000407 2 O 0.007915 0.010227 0.000335 0.009586 0.023059 0.000046 3 H -0.001352 -0.000141 0.000059 -0.000176 -0.000227 -0.007897 4 H 0.002642 -0.000065 0.000410 0.000154 -0.001285 -0.014545 5 O 0.004137 0.000432 -0.000305 0.001501 0.000146 0.014891 6 H 0.005347 -0.013079 -0.002558 0.028116 0.019456 -0.000471 7 H -0.002235 -0.034522 0.001742 0.066463 0.023649 -0.000188 8 O 0.017994 -0.273540 -0.000086 -0.115355 -0.252929 -0.000047 9 H 0.000288 -0.002189 0.023363 0.020688 -0.064719 -0.000478 10 H -0.001344 0.002718 -0.001114 0.005435 0.002113 0.001346 11 O 0.000104 0.000573 -0.016750 0.027391 -0.187917 0.000242 12 H 0.025114 -0.014008 0.000117 0.001275 -0.002391 -0.000504 13 H 0.041957 0.024632 0.000072 -0.000346 -0.000228 0.018331 14 O 0.026740 -0.264165 0.000385 0.000059 -0.001054 0.029758 15 H 0.000036 -0.000022 0.000201 -0.000310 0.004791 -0.000735 16 H 0.000000 -0.000022 -0.000284 0.000039 0.001538 0.000133 17 O -0.000306 -0.001768 -0.000483 -0.000020 -0.007303 0.003810 18 H -0.060506 0.227421 -0.000458 0.000029 0.000408 -0.000055 19 H 0.540419 0.193501 -0.000263 0.000014 0.001589 0.000152 20 O 0.193501 8.436812 0.000102 0.004745 -0.012964 0.000158 21 H -0.000263 0.000102 0.671091 0.043473 0.183272 0.000145 22 H 0.000014 0.004745 0.043473 0.630565 0.089254 -0.000139 23 O 0.001589 -0.012964 0.183272 0.089254 8.568487 -0.000106 24 H 0.000152 0.000158 0.000145 -0.000139 -0.000106 0.713043 25 H -0.001177 0.001016 0.000026 -0.000227 0.000096 0.074754 26 O 0.015583 -0.022436 -0.000256 -0.000038 0.000091 0.032260 25 26 1 H -0.000952 0.001092 2 O 0.003961 0.006846 3 H 0.015336 0.064212 4 H -0.002632 0.016781 5 O 0.028655 -0.296414 6 H -0.000660 0.000819 7 H 0.000154 0.000593 8 O -0.000076 0.003405 9 H -0.000314 0.000602 10 H 0.001227 -0.002118 11 O -0.000131 0.001512 12 H -0.002766 0.038522 13 H 0.013739 -0.101560 14 O 0.029157 -0.179990 15 H -0.000299 0.003021 16 H -0.001670 0.003259 17 O 0.008736 -0.032644 18 H -0.000425 0.004112 19 H -0.001177 0.015583 20 O 0.001016 -0.022436 21 H 0.000026 -0.000256 22 H -0.000227 -0.000038 23 O 0.000096 0.000091 24 H 0.074754 0.032260 25 H 0.491585 0.063475 26 O 0.063475 8.809164 Mulliken atomic charges: 1 1 H 0.086458 2 O -0.941468 3 H 0.045820 4 H 0.403079 5 O -0.624623 6 H 0.404401 7 H 0.088710 8 O -0.416288 9 H 0.055663 10 H 0.413436 11 O -0.449786 12 H 0.426781 13 H 0.158973 14 O -0.481535 15 H 0.138785 16 H 0.062745 17 O -0.174750 18 H -0.003225 19 H 0.184810 20 O -0.264180 21 H 0.097977 22 H 0.189148 23 O -0.386954 24 H 0.136504 25 H 0.279411 26 O -0.429895 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.855010 3 H 0.000000 4 H 0.000000 5 O -0.175723 6 H 0.000000 7 H 0.000000 8 O 0.076823 9 H 0.000000 10 H 0.000000 11 O 0.019314 12 H 0.000000 13 H 0.000000 14 O 0.104219 15 H 0.000000 16 H 0.000000 17 O 0.026781 18 H 0.000000 19 H 0.000000 20 O -0.082594 21 H 0.000000 22 H 0.000000 23 O -0.099830 24 H 0.000000 25 H 0.000000 26 O -0.013980 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 2274.7128 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4400 Y= -0.4724 Z= -5.4017 Tot= 5.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9838 YY= -73.6872 ZZ= -58.1341 XY= -4.8049 XZ= 0.9773 YZ= 2.9355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7154 YY= 2.5812 ZZ= 18.1342 XY= -4.8049 XZ= 0.9773 YZ= 2.9355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.0313 YYY= -6.2451 ZZZ= -9.1499 XYY= -0.3551 XXY= -0.8904 XXZ= -18.7933 XZZ= -5.9495 YZZ= -2.3176 YYZ= -39.2621 XYZ= 7.9403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1693.7705 YYYY= -1112.6022 ZZZZ= -214.9263 XXXY= -33.6948 XXXZ= 18.1921 YYYX= -62.1655 YYYZ= 7.9992 ZZZX= -4.0522 ZZZY= 10.2768 XXYY= -485.4472 XXZZ= -258.2242 YYZZ= -206.0671 XXYZ= 25.7558 YYXZ= -1.0120 ZZXY= -7.0072 N-N= 6.423761265571D+02 E-N=-2.927074939105D+03 KE= 6.858883986760D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027114 0.000357599 0.000449115 2 8 -0.002646532 -0.001185915 -0.000200947 3 1 0.014772443 -0.010904062 -0.006288359 4 1 0.005804713 -0.007270131 0.001676803 5 8 0.025487371 -0.042849529 -0.092893672 6 1 -0.004557759 -0.004307670 -0.002775674 7 1 -0.004288240 0.010408377 -0.013112833 8 8 -0.015461872 0.076806096 -0.054817778 9 1 -0.013229756 0.008033105 -0.008263541 10 1 -0.002242244 0.000839964 -0.003723224 11 8 0.035770332 0.003601633 -0.027596816 12 1 0.000822990 0.002949539 -0.002949076 13 1 0.015109030 -0.003061266 0.005108835 14 8 0.037938807 -0.065599064 -0.056389005 15 1 -0.034587443 0.024605421 -0.022591583 16 1 -0.012142995 -0.016013308 -0.019055515 17 8 0.064287979 0.077619969 0.119907669 18 1 -0.007421878 0.003828039 0.011737738 19 1 0.015611320 -0.003227257 -0.016831522 20 8 -0.067708250 -0.050182442 0.109585928 21 1 -0.007637920 0.008333920 0.007591297 22 1 -0.018064841 -0.016693394 -0.011044036 23 8 -0.004172216 0.053184448 0.035038596 24 1 -0.004439733 0.001370483 -0.002537103 25 1 -0.022350462 0.015418609 0.002313696 26 8 0.005320043 -0.066063162 0.047661007 ------------------------------------------------------------------- Cartesian Forces: Max 0.119907669 RMS 0.034447420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103660025 RMS 0.026582610 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00379 0.00488 0.00505 0.00520 0.00607 Eigenvalues --- 0.00670 0.00702 0.00718 0.00931 0.01011 Eigenvalues --- 0.01093 0.01249 0.01298 0.01436 0.01531 Eigenvalues --- 0.02822 0.04613 0.04749 0.05221 0.05975 Eigenvalues --- 0.06057 0.06423 0.07113 0.07790 0.08226 Eigenvalues --- 0.08604 0.08780 0.09052 0.09430 0.10395 Eigenvalues --- 0.10653 0.10855 0.11153 0.11473 0.12165 Eigenvalues --- 0.12903 0.12973 0.13884 0.14542 0.15190 Eigenvalues --- 0.15316 0.15660 0.15723 0.16043 0.16819 Eigenvalues --- 0.17111 0.17517 0.17588 0.18780 0.20393 Eigenvalues --- 0.20830 0.21739 0.22666 0.23320 0.24905 Eigenvalues --- 0.40647 0.42074 0.42557 0.43226 0.46771 Eigenvalues --- 0.47160 0.47414 0.48065 0.52483 0.53320 Eigenvalues --- 0.53501 0.53752 0.54309 0.55171 0.55259 Eigenvalues --- 0.55360 0.554481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99672733D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.05576840 RMS(Int)= 0.00122709 Iteration 2 RMS(Cart)= 0.00071496 RMS(Int)= 0.00025149 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00025147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81603 -0.00045 0.00000 -0.00026 -0.00026 1.81577 R2 3.23054 0.01941 0.00000 0.02511 0.02500 3.25553 R3 3.23054 0.03198 0.00000 0.04074 0.04060 3.27114 R4 3.23054 0.02717 0.00000 0.02952 0.02941 3.25994 R5 3.23054 0.03356 0.00000 0.04109 0.04095 3.27149 R6 1.81727 0.09334 0.00000 0.05742 0.05752 1.87479 R7 2.24249 0.10366 0.00000 0.10436 0.10446 2.34695 R8 1.88528 0.01009 0.00000 0.00445 0.00434 1.88962 R9 2.90077 0.05082 0.00000 0.07483 0.07483 2.97561 R10 1.88528 0.02808 0.00000 0.01415 0.01402 1.89930 R11 1.81727 0.09039 0.00000 0.05572 0.05585 1.87312 R12 2.30641 0.09350 0.00000 0.10198 0.10222 2.40864 R13 2.52170 0.02874 0.00000 0.03720 0.03719 2.55890 R14 1.81727 0.04874 0.00000 0.02944 0.02937 1.84664 R15 2.77905 0.03455 0.00000 0.04998 0.04990 2.82895 R16 1.88528 0.02747 0.00000 0.01226 0.01215 1.89743 R17 2.75406 0.02379 0.00000 0.03385 0.03390 2.78796 R18 1.88528 0.03734 0.00000 0.01890 0.01876 1.90404 R19 1.81727 0.02879 0.00000 0.01805 0.01813 1.83540 R20 2.91568 0.00786 0.00000 0.01569 0.01578 2.93146 R21 2.40834 0.07857 0.00000 0.08973 0.08990 2.49824 R22 1.81556 0.06012 0.00000 0.03728 0.03738 1.85294 R23 1.88570 -0.02704 0.00000 -0.01730 -0.01730 1.86841 R24 1.81681 0.01318 0.00000 0.00763 0.00763 1.82444 R25 1.88701 0.06977 0.00000 0.04956 0.04978 1.93679 R26 1.81436 0.00621 0.00000 0.00359 0.00359 1.81795 R27 1.88658 0.05050 0.00000 0.03447 0.03446 1.92104 R28 1.81513 -0.00247 0.00000 -0.00143 -0.00143 1.81371 R29 1.88721 0.02678 0.00000 0.01921 0.01924 1.90645 A1 1.92504 -0.00934 0.00000 -0.00967 -0.00966 1.91538 A2 1.92504 -0.01140 0.00000 -0.01151 -0.01139 1.91364 A3 1.92504 -0.01035 0.00000 -0.01052 -0.01045 1.91458 A4 1.92504 -0.01260 0.00000 -0.01319 -0.01309 1.91195 A5 2.43311 0.02073 0.00000 0.02119 0.02102 2.45413 A6 1.45018 0.01840 0.00000 0.01431 0.01415 1.46433 A7 1.45018 -0.00987 0.00000 -0.00656 -0.00653 1.44365 A8 1.45018 -0.00705 0.00000 -0.00637 -0.00642 1.44376 A9 1.45018 0.02715 0.00000 0.02804 0.02760 1.47778 A10 2.43311 0.02295 0.00000 0.02371 0.02351 2.45661 A11 2.75599 -0.00529 0.00000 0.00269 0.00317 2.75916 A12 3.01347 0.00869 0.00000 0.00550 0.00504 3.01851 A13 1.78579 -0.00500 0.00000 -0.00319 -0.00325 1.78254 A14 2.20732 0.00706 0.00000 0.00696 0.00698 2.21430 A15 1.90175 -0.00862 0.00000 -0.01401 -0.01395 1.88779 A16 3.01347 0.01546 0.00000 0.01258 0.01242 3.02589 A17 2.49269 0.00547 0.00000 0.01481 0.01565 2.50834 A18 1.78579 -0.01642 0.00000 -0.01670 -0.01659 1.76920 A19 1.63986 0.01436 0.00000 0.01369 0.01364 1.65350 A20 2.22442 0.00265 0.00000 0.00204 0.00214 2.22656 A21 2.66669 0.01073 0.00000 0.01684 0.01705 2.68374 A22 3.01347 0.01455 0.00000 0.01100 0.01091 3.02438 A23 1.78579 -0.00060 0.00000 0.00222 0.00219 1.78797 A24 2.15350 0.00650 0.00000 0.00647 0.00625 2.15975 A25 1.65239 0.00813 0.00000 0.00651 0.00652 1.65891 A26 3.01347 0.02537 0.00000 0.02131 0.02088 3.03436 A27 2.73828 -0.01552 0.00000 -0.00829 -0.00761 2.73068 A28 1.78579 0.00897 0.00000 0.01431 0.01420 1.79999 A29 1.78740 -0.00856 0.00000 -0.01862 -0.01841 1.76898 A30 1.99833 -0.00104 0.00000 0.00153 0.00191 2.00024 A31 2.54414 0.01400 0.00000 0.01581 0.01601 2.56015 A32 2.19591 -0.04049 0.00000 -0.03955 -0.03928 2.15663 A33 2.22002 0.01311 0.00000 0.01269 0.01260 2.23262 A34 1.78655 0.02642 0.00000 0.02738 0.02730 1.81385 A35 2.19508 0.01760 0.00000 0.02755 0.02861 2.22368 A36 1.62367 0.01895 0.00000 0.02166 0.02221 1.64588 A37 2.74306 -0.05996 0.00000 -0.06407 -0.06384 2.67922 A38 1.78551 0.02653 0.00000 0.03077 0.03131 1.81682 A39 2.83054 -0.00101 0.00000 0.00440 0.00452 2.83506 A40 1.42553 0.01934 0.00000 0.02488 0.02497 1.45050 A41 1.83335 -0.01637 0.00000 -0.02029 -0.02040 1.81295 A42 1.78593 0.01071 0.00000 0.01387 0.01402 1.79995 A43 1.97957 0.05533 0.00000 0.06476 0.06517 2.04474 A44 2.23786 0.00341 0.00000 -0.00101 -0.00131 2.23655 A45 2.15518 -0.02955 0.00000 -0.03028 -0.03082 2.12436 A46 1.78665 0.01183 0.00000 0.00903 0.00863 1.79528 D1 2.65668 0.00149 0.00000 -0.00055 -0.00067 2.65601 D2 -0.48491 0.00511 0.00000 0.00903 0.00903 -0.47588 D3 0.75199 0.00609 0.00000 0.00566 0.00561 0.75760 D4 -1.72182 -0.01540 0.00000 -0.01691 -0.01675 -1.73857 D5 2.65668 0.00420 0.00000 0.00520 0.00505 2.66172 D6 -0.48491 0.00057 0.00000 -0.00438 -0.00465 -0.48956 D7 -1.72182 -0.00930 0.00000 -0.00823 -0.00818 -1.73000 D8 0.75199 0.00814 0.00000 0.00947 0.00952 0.76151 D9 2.65668 -0.00558 0.00000 -0.00449 -0.00434 2.65234 D10 -1.72182 -0.00911 0.00000 -0.00980 -0.00978 -1.73160 D11 0.75199 0.00903 0.00000 0.01001 0.00990 0.76189 D12 -0.48491 -0.01390 0.00000 -0.01483 -0.01473 -0.49964 D13 2.65668 -0.00735 0.00000 -0.00721 -0.00696 2.64972 D14 0.75199 0.00606 0.00000 0.00540 0.00543 0.75742 D15 -1.72182 -0.01001 0.00000 -0.00969 -0.00967 -1.73149 D16 -0.48491 0.00097 0.00000 0.00313 0.00342 -0.48149 D17 0.39399 -0.00146 0.00000 -0.00293 -0.00295 0.39104 D18 -1.78941 0.01094 0.00000 0.01558 0.01555 -1.77386 D19 -0.97844 0.01002 0.00000 0.01597 0.01595 -0.96250 D20 2.65986 0.00637 0.00000 0.00774 0.00774 2.66760 D21 -0.57484 -0.00110 0.00000 0.00015 0.00005 -0.57478 D22 1.79738 -0.00163 0.00000 -0.00281 -0.00273 1.79465 D23 1.28896 -0.00313 0.00000 -0.00409 -0.00373 1.28522 D24 -0.84573 0.00770 0.00000 0.00997 0.01035 -0.83538 D25 -0.57484 0.00061 0.00000 0.00006 -0.00012 -0.57496 D26 1.68914 0.00387 0.00000 0.00236 0.00219 1.69132 D27 0.20563 0.00858 0.00000 0.01136 0.01106 0.21669 D28 -1.62429 0.00229 0.00000 0.00647 0.00613 -1.61816 D29 2.78620 -0.00011 0.00000 -0.00095 -0.00091 2.78529 D30 -1.18454 0.01780 0.00000 0.03107 0.03067 -1.15387 D31 0.95938 0.01047 0.00000 0.01121 0.01106 0.97044 D32 2.85839 0.00192 0.00000 0.00153 0.00153 2.85992 D33 -0.95284 -0.00407 0.00000 -0.00421 -0.00412 -0.95696 D34 -2.76995 -0.01642 0.00000 -0.01658 -0.01647 -2.78642 D35 3.06188 0.00027 0.00000 -0.00042 -0.00055 3.06133 D36 1.30594 -0.01724 0.00000 -0.02296 -0.02271 1.28323 D37 -0.57484 -0.01373 0.00000 -0.01313 -0.01297 -0.58781 D38 1.61836 -0.00436 0.00000 -0.00359 -0.00361 1.61475 D39 1.31042 0.00821 0.00000 0.00967 0.00973 1.32015 D40 -0.57584 0.00114 0.00000 0.00029 0.00035 -0.57549 D41 -0.57484 -0.00304 0.00000 -0.00284 -0.00270 -0.57754 D42 1.49958 -0.00401 0.00000 -0.00277 -0.00233 1.49725 D43 0.27277 0.00702 0.00000 0.00774 0.00780 0.28056 D44 -1.64625 0.01238 0.00000 0.02083 0.02056 -1.62569 D45 1.33998 -0.00646 0.00000 -0.01178 -0.01155 1.32843 D46 -1.24254 0.02685 0.00000 0.04233 0.04204 -1.20050 D47 -0.05874 -0.00888 0.00000 -0.01467 -0.01418 -0.07292 D48 1.85931 -0.00364 0.00000 -0.00784 -0.00724 1.85207 D49 1.03299 -0.00395 0.00000 -0.01090 -0.01069 1.02230 D50 -2.50771 0.00064 0.00000 -0.00296 -0.00293 -2.51064 D51 0.97346 -0.01266 0.00000 -0.02591 -0.02552 0.94794 D52 -3.02170 0.00066 0.00000 0.00135 0.00121 -3.02049 D53 -1.36374 0.01773 0.00000 0.02352 0.02330 -1.34044 D54 -2.83970 -0.00213 0.00000 -0.00222 -0.00217 -2.84186 D55 1.37039 -0.02405 0.00000 -0.04160 -0.04103 1.32936 D56 -1.33047 0.00102 0.00000 0.00051 0.00061 -1.32986 Item Value Threshold Converged? Maximum Force 0.103660 0.000450 NO RMS Force 0.026583 0.000300 NO Maximum Displacement 0.251264 0.001800 NO RMS Displacement 0.055741 0.001200 NO Predicted change in Energy=-7.693011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003030 -0.001312 0.009092 2 8 0 0.004355 -0.001094 0.969954 3 1 0 2.624332 0.009517 2.484042 4 1 0 1.527116 -0.560293 1.549933 5 8 0 2.389772 -0.815961 1.986222 6 1 0 -1.521337 0.571388 1.553843 7 1 0 -2.618800 0.015206 2.487454 8 8 0 -2.387542 0.839279 1.987529 9 1 0 -0.009890 2.638382 2.465410 10 1 0 0.552329 1.528236 1.550303 11 8 0 0.805490 2.397986 1.983449 12 1 0 -0.533744 -1.540814 1.550263 13 1 0 0.015842 -2.666257 2.463791 14 8 0 -0.786422 -2.418584 1.975564 15 1 0 2.018079 1.869516 2.636852 16 1 0 2.994168 1.494927 3.782530 17 8 0 2.451656 1.097357 3.057834 18 1 0 -2.827524 -1.212826 3.578177 19 1 0 -1.804154 -2.055390 2.737160 20 8 0 -2.163929 -1.107152 2.884943 21 1 0 -1.280887 2.990832 3.505228 22 1 0 -1.906828 2.001676 2.488886 23 8 0 -1.476810 2.919578 2.566074 24 1 0 1.595844 -2.016729 3.963283 25 1 0 2.228190 -2.264651 2.581727 26 8 0 1.400402 -2.448043 3.128456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960863 0.000000 3 H 3.605097 3.026030 0.000000 4 H 2.238189 1.722754 1.549557 0.000000 5 O 3.204565 2.717908 0.992098 0.999945 0.000000 6 H 2.244534 1.731011 4.285737 3.251736 4.172345 7 H 3.607844 3.030514 5.243136 4.289378 5.101751 8 O 3.214909 2.731823 5.104304 4.180292 5.055943 9 H 3.605779 3.033714 3.721613 3.664971 4.233260 10 H 2.239772 1.725088 2.733418 2.304814 3.010230 11 O 3.209153 2.724808 3.043610 3.075727 3.583213 12 H 2.243524 1.731198 3.639906 2.282228 3.043422 13 H 3.623209 3.055287 3.736898 2.748485 3.047493 14 O 3.214569 2.735112 4.217519 2.997810 3.557629 15 H 3.803359 3.214470 1.962266 2.706735 2.788058 16 H 5.042268 4.368941 2.007308 3.370557 2.988682 17 O 4.061733 3.399283 1.241954 2.424118 2.193849 18 H 4.713615 4.036169 5.693328 4.847934 5.469187 19 H 3.863613 3.257891 4.892790 3.839555 4.437241 20 O 3.766844 3.097096 4.933063 3.962969 4.650665 21 H 4.777482 4.126874 5.018147 4.931385 5.502072 22 H 3.716032 3.157667 4.949760 4.386034 5.162608 23 O 4.154477 3.643044 5.029368 4.708038 5.407489 24 H 4.715357 3.944064 2.711386 2.819607 2.445595 25 H 4.085645 3.559066 2.310479 2.112094 1.574623 26 O 4.203519 3.549034 2.820084 2.464019 2.224240 6 7 8 9 10 6 H 0.000000 7 H 1.544471 0.000000 8 O 1.005067 0.991212 0.000000 9 H 2.718067 3.699722 3.019664 0.000000 10 H 2.283782 3.636422 3.051011 1.544647 0.000000 11 O 2.989172 4.202074 3.553174 0.977201 1.004078 12 H 2.331684 2.765318 3.048379 4.310173 3.255552 13 H 3.697739 3.759274 4.276899 5.304702 4.326205 14 O 3.107713 3.089170 3.630069 5.139635 4.189330 15 H 3.922437 4.996141 4.570832 2.175593 1.856201 16 H 5.119546 5.947453 5.710929 3.473710 3.308553 17 O 4.280573 5.215928 4.962862 2.963939 2.462874 18 H 2.997911 1.655688 2.633416 4.899909 4.800947 19 H 2.894855 2.239055 3.046539 5.032368 4.450170 20 O 2.236571 1.274595 2.154983 4.341073 4.013053 21 H 3.117600 3.417635 2.856095 1.679547 3.053130 22 H 1.751751 2.110207 1.354110 2.001078 2.674422 23 O 2.557458 3.121810 2.343458 1.497016 2.661771 24 H 4.713870 4.906124 5.284672 5.147044 4.413408 25 H 4.812340 5.357233 5.593965 5.390943 4.272978 26 O 4.486973 4.757358 5.143610 5.319800 4.361260 11 12 13 14 15 11 O 0.000000 12 H 4.182744 0.000000 13 H 5.147896 1.550226 0.000000 14 O 5.072829 1.007575 0.971254 0.000000 15 H 1.475326 4.395774 4.961063 5.166269 0.000000 16 H 2.973637 5.161869 5.284406 5.733546 1.551014 17 O 2.357074 4.259734 4.522264 4.900847 0.980533 18 H 5.364691 3.079194 3.382166 2.861523 5.819518 19 H 5.216405 1.813133 1.939142 1.322012 5.479454 20 O 4.681468 2.151031 2.712854 2.108162 5.139192 21 H 2.649575 4.991586 5.896504 5.643240 3.590906 22 H 2.787328 3.913516 5.048455 4.588846 3.929917 23 O 2.412551 4.670797 5.782735 5.414916 3.649916 24 H 4.902460 3.253353 2.273053 3.128531 4.128027 25 H 4.911436 3.035809 2.251596 3.078801 4.139871 26 O 5.014874 2.656064 1.551259 2.472292 4.389136 16 17 18 19 20 16 H 0.000000 17 O 0.988718 0.000000 18 H 6.423845 5.785970 0.000000 19 H 6.059821 5.306088 1.569876 0.000000 20 O 5.846575 5.117947 0.965453 1.024906 0.000000 21 H 4.537701 4.209191 4.479749 5.131091 4.237687 22 H 5.094121 4.487524 3.516712 4.065953 3.144484 23 O 4.847581 4.358344 4.463804 4.988660 4.097361 24 H 3.784139 3.354070 4.512289 3.614534 4.015724 25 H 4.020333 3.402899 5.259230 4.040761 4.552192 26 O 4.302895 3.698646 4.427569 3.252148 3.815985 21 22 23 24 25 21 H 0.000000 22 H 1.550220 0.000000 23 O 0.962015 1.016571 0.000000 24 H 5.793192 5.530835 5.980010 0.000000 25 H 6.386438 5.942100 6.372088 1.539488 0.000000 26 O 6.075577 5.580934 6.116042 0.959773 1.008850 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.098183 -0.116369 2.297981 2 8 0 0.046372 -0.089486 1.338893 3 1 0 -1.554526 2.080372 -0.034315 4 1 0 -1.326243 0.832737 0.855865 5 8 0 -2.060051 1.393837 0.473004 6 1 0 1.369424 -0.975202 0.659602 7 1 0 1.509344 -2.165142 -0.315005 8 8 0 2.068838 -1.508773 0.173511 9 1 0 2.113878 1.483807 -0.227500 10 1 0 0.934983 1.265199 0.746333 11 8 0 1.468976 1.990993 0.303335 12 1 0 -0.918286 -1.411229 0.773668 13 1 0 -2.199674 -1.600153 -0.078125 14 8 0 -1.504816 -2.118380 0.359993 15 1 0 0.298340 2.681805 -0.270229 16 1 0 -0.635837 3.284186 -1.351938 17 8 0 -0.602818 2.592481 -0.646235 18 1 0 0.577863 -3.023894 -1.380928 19 1 0 -0.657235 -2.710200 -0.464063 20 8 0 0.313228 -2.442808 -0.656769 21 1 0 3.085709 0.687894 -1.342375 22 1 0 2.703562 -0.425467 -0.333626 23 8 0 3.192349 0.462316 -0.413281 24 1 0 -2.675207 0.100493 -1.509363 25 1 0 -3.171455 0.430902 -0.090000 26 8 0 -2.866182 -0.332647 -0.674449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9330928 0.7896962 0.4908049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 629.5609472234 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.573508450 A.U. after 14 cycles Convg = 0.2353D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000042895 0.000349970 0.000108937 2 8 -0.003238326 -0.001172989 0.001764604 3 1 0.004487276 -0.021589341 -0.012713091 4 1 0.006590206 -0.006454810 0.002710081 5 8 0.021695169 -0.016646349 -0.059445912 6 1 -0.007709989 -0.002841777 -0.000576423 7 1 0.006501060 0.019731368 -0.020224482 8 8 -0.010570460 0.038825171 -0.034357755 9 1 -0.004079438 0.004437677 -0.013627395 10 1 -0.001018398 0.004196652 -0.001197461 11 8 0.022654146 -0.000788066 -0.019520053 12 1 -0.000225309 -0.002805954 0.000784767 13 1 0.007421229 0.001449937 0.001224700 14 8 0.024502422 -0.043359675 -0.042532347 15 1 -0.027756003 0.010652374 -0.014386844 16 1 -0.009464878 -0.013113889 -0.015345823 17 8 0.051543659 0.062205906 0.087661289 18 1 -0.002363708 0.002030505 0.006874609 19 1 0.013925841 0.013124132 -0.016850273 20 8 -0.055195995 -0.048818344 0.087296499 21 1 -0.007724182 0.006691639 0.004716947 22 1 -0.011779173 -0.007409123 -0.009370762 23 8 -0.005301205 0.036560761 0.031196240 24 1 -0.003509452 0.002190793 -0.001928793 25 1 -0.027073441 0.015638329 0.006871054 26 8 0.017731842 -0.053084898 0.030867685 ------------------------------------------------------------------- Cartesian Forces: Max 0.087661289 RMS 0.025738320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074520383 RMS 0.018152740 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.54D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41441. Iteration 1 RMS(Cart)= 0.07879880 RMS(Int)= 0.00227743 Iteration 2 RMS(Cart)= 0.00142641 RMS(Int)= 0.00083465 Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00083459 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81577 -0.00011 -0.00037 0.00000 -0.00037 1.81540 R2 3.25553 0.01400 0.03535 0.00000 0.03499 3.29053 R3 3.27114 0.02144 0.05742 0.00000 0.05697 3.32811 R4 3.25994 0.01715 0.04159 0.00000 0.04123 3.30117 R5 3.27149 0.02105 0.05792 0.00000 0.05749 3.32898 R6 1.87479 0.05071 0.08136 0.00000 0.08169 1.95648 R7 2.34695 0.07452 0.14776 0.00000 0.14810 2.49505 R8 1.88962 0.00442 0.00614 0.00000 0.00578 1.89540 R9 2.97561 0.03505 0.10584 0.00000 0.10586 3.08146 R10 1.89930 0.01445 0.01983 0.00000 0.01942 1.91872 R11 1.87312 0.05014 0.07899 0.00000 0.07939 1.95251 R12 2.40864 0.06785 0.14459 0.00000 0.14534 2.55398 R13 2.55890 0.02292 0.05261 0.00000 0.05259 2.61148 R14 1.84664 0.03133 0.04154 0.00000 0.04133 1.88797 R15 2.82895 0.02865 0.07058 0.00000 0.07031 2.89926 R16 1.89743 0.01350 0.01719 0.00000 0.01683 1.91426 R17 2.78796 0.01826 0.04795 0.00000 0.04810 2.83606 R18 1.90404 0.01810 0.02653 0.00000 0.02609 1.93013 R19 1.83540 0.02083 0.02564 0.00000 0.02589 1.86129 R20 2.93146 0.01038 0.02232 0.00000 0.02259 2.95405 R21 2.49824 0.05342 0.12715 0.00000 0.12769 2.62593 R22 1.85294 0.04118 0.05287 0.00000 0.05322 1.90616 R23 1.86841 -0.02171 -0.02446 0.00000 -0.02446 1.84394 R24 1.82444 0.00634 0.01080 0.00000 0.01080 1.83524 R25 1.93679 0.03981 0.07041 0.00000 0.07111 2.00791 R26 1.81795 0.00352 0.00507 0.00000 0.00507 1.82302 R27 1.92104 0.03401 0.04874 0.00000 0.04872 1.96976 R28 1.81371 -0.00140 -0.00202 0.00000 -0.00202 1.81169 R29 1.90645 0.01146 0.02721 0.00000 0.02729 1.93374 A1 1.91538 -0.00607 -0.01366 0.00000 -0.01360 1.90178 A2 1.91364 -0.00766 -0.01612 0.00000 -0.01571 1.89794 A3 1.91458 -0.00709 -0.01479 0.00000 -0.01457 1.90002 A4 1.91195 -0.00868 -0.01851 0.00000 -0.01813 1.89382 A5 2.45413 0.01372 0.02974 0.00000 0.02916 2.48330 A6 1.46433 0.01144 0.02001 0.00000 0.01948 1.48380 A7 1.44365 -0.00595 -0.00923 0.00000 -0.00915 1.43450 A8 1.44376 -0.00395 -0.00908 0.00000 -0.00925 1.43451 A9 1.47778 0.01723 0.03904 0.00000 0.03754 1.51532 A10 2.45661 0.01573 0.03325 0.00000 0.03254 2.48915 A11 2.75916 -0.00247 0.00448 0.00000 0.00607 2.76524 A12 3.01851 0.00632 0.00713 0.00000 0.00556 3.02407 A13 1.78254 -0.00207 -0.00460 0.00000 -0.00481 1.77772 A14 2.21430 0.00441 0.00987 0.00000 0.01001 2.22431 A15 1.88779 -0.00751 -0.01974 0.00000 -0.01962 1.86817 A16 3.02589 0.00983 0.01756 0.00000 0.01697 3.04285 A17 2.50834 0.00887 0.02213 0.00000 0.02477 2.53311 A18 1.76920 -0.01116 -0.02346 0.00000 -0.02312 1.74608 A19 1.65350 0.01054 0.01929 0.00000 0.01908 1.67258 A20 2.22656 0.00108 0.00303 0.00000 0.00337 2.22992 A21 2.68374 0.01127 0.02412 0.00000 0.02483 2.70857 A22 3.02438 0.00979 0.01542 0.00000 0.01509 3.03947 A23 1.78797 -0.00039 0.00309 0.00000 0.00297 1.79095 A24 2.15975 0.00438 0.00884 0.00000 0.00808 2.16783 A25 1.65891 0.00432 0.00922 0.00000 0.00924 1.66816 A26 3.03436 0.01837 0.02954 0.00000 0.02801 3.06236 A27 2.73068 -0.00914 -0.01076 0.00000 -0.00853 2.72215 A28 1.79999 0.00604 0.02008 0.00000 0.01967 1.81966 A29 1.76898 -0.00738 -0.02604 0.00000 -0.02539 1.74359 A30 2.00024 -0.00050 0.00270 0.00000 0.00398 2.00421 A31 2.56015 0.01332 0.02264 0.00000 0.02324 2.58339 A32 2.15663 -0.03039 -0.05556 0.00000 -0.05464 2.10199 A33 2.23262 0.00961 0.01782 0.00000 0.01750 2.25011 A34 1.81385 0.02048 0.03862 0.00000 0.03832 1.85217 A35 2.22368 0.01779 0.04046 0.00000 0.04389 2.26758 A36 1.64588 0.01778 0.03141 0.00000 0.03305 1.67893 A37 2.67922 -0.04815 -0.09030 0.00000 -0.08937 2.58985 A38 1.81682 0.02076 0.04428 0.00000 0.04587 1.86268 A39 2.83506 0.00092 0.00640 0.00000 0.00679 2.84185 A40 1.45050 0.01722 0.03532 0.00000 0.03558 1.48608 A41 1.81295 -0.01515 -0.02886 0.00000 -0.02925 1.78370 A42 1.79995 0.00806 0.01983 0.00000 0.02031 1.82026 A43 2.04474 0.04279 0.09217 0.00000 0.09341 2.13815 A44 2.23655 0.00169 -0.00185 0.00000 -0.00284 2.23371 A45 2.12436 -0.02315 -0.04359 0.00000 -0.04534 2.07902 A46 1.79528 0.00820 0.01221 0.00000 0.01078 1.80606 D1 2.65601 0.00071 -0.00095 0.00000 -0.00133 2.65468 D2 -0.47588 0.00318 0.01277 0.00000 0.01277 -0.46311 D3 0.75760 0.00437 0.00793 0.00000 0.00774 0.76533 D4 -1.73857 -0.01041 -0.02370 0.00000 -0.02317 -1.76174 D5 2.66172 0.00266 0.00714 0.00000 0.00662 2.66834 D6 -0.48956 0.00019 -0.00657 0.00000 -0.00747 -0.49703 D7 -1.73000 -0.00606 -0.01157 0.00000 -0.01138 -1.74138 D8 0.76151 0.00610 0.01346 0.00000 0.01359 0.77510 D9 2.65234 -0.00369 -0.00614 0.00000 -0.00565 2.64669 D10 -1.73160 -0.00630 -0.01383 0.00000 -0.01373 -1.74533 D11 0.76189 0.00565 0.01400 0.00000 0.01361 0.77550 D12 -0.49964 -0.00954 -0.02083 0.00000 -0.02052 -0.52016 D13 2.64972 -0.00484 -0.00985 0.00000 -0.00905 2.64067 D14 0.75742 0.00344 0.00768 0.00000 0.00777 0.76519 D15 -1.73149 -0.00725 -0.01368 0.00000 -0.01366 -1.74515 D16 -0.48149 0.00100 0.00484 0.00000 0.00578 -0.47572 D17 0.39104 -0.00052 -0.00418 0.00000 -0.00427 0.38677 D18 -1.77386 0.00929 0.02199 0.00000 0.02194 -1.75192 D19 -0.96250 0.00860 0.02255 0.00000 0.02250 -0.94000 D20 2.66760 0.00487 0.01095 0.00000 0.01095 2.67856 D21 -0.57478 -0.00066 0.00008 0.00000 -0.00022 -0.57501 D22 1.79465 -0.00150 -0.00386 0.00000 -0.00355 1.79111 D23 1.28522 -0.00281 -0.00528 0.00000 -0.00408 1.28114 D24 -0.83538 0.00471 0.01464 0.00000 0.01596 -0.81942 D25 -0.57496 0.00095 -0.00018 0.00000 -0.00078 -0.57575 D26 1.69132 0.00250 0.00309 0.00000 0.00250 1.69383 D27 0.21669 0.00751 0.01565 0.00000 0.01457 0.23126 D28 -1.61816 0.00256 0.00868 0.00000 0.00758 -1.61058 D29 2.78529 -0.00026 -0.00129 0.00000 -0.00111 2.78418 D30 -1.15387 0.01479 0.04339 0.00000 0.04190 -1.11197 D31 0.97044 0.00734 0.01565 0.00000 0.01517 0.98561 D32 2.85992 0.00195 0.00217 0.00000 0.00210 2.86202 D33 -0.95696 -0.00350 -0.00583 0.00000 -0.00551 -0.96247 D34 -2.78642 -0.01047 -0.02330 0.00000 -0.02291 -2.80933 D35 3.06133 0.00008 -0.00078 0.00000 -0.00122 3.06011 D36 1.28323 -0.01323 -0.03212 0.00000 -0.03128 1.25195 D37 -0.58781 -0.00964 -0.01834 0.00000 -0.01781 -0.60561 D38 1.61475 -0.00365 -0.00511 0.00000 -0.00520 1.60955 D39 1.32015 0.00480 0.01377 0.00000 0.01395 1.33410 D40 -0.57549 0.00072 0.00049 0.00000 0.00068 -0.57481 D41 -0.57754 -0.00238 -0.00382 0.00000 -0.00338 -0.58091 D42 1.49725 -0.00355 -0.00330 0.00000 -0.00189 1.49536 D43 0.28056 0.00517 0.01103 0.00000 0.01115 0.29172 D44 -1.62569 0.01061 0.02908 0.00000 0.02818 -1.59751 D45 1.32843 -0.00545 -0.01633 0.00000 -0.01548 1.31295 D46 -1.20050 0.02202 0.05946 0.00000 0.05840 -1.14210 D47 -0.07292 -0.00713 -0.02006 0.00000 -0.01839 -0.09131 D48 1.85207 -0.00444 -0.01024 0.00000 -0.00832 1.84376 D49 1.02230 -0.00421 -0.01512 0.00000 -0.01443 1.00787 D50 -2.51064 -0.00032 -0.00414 0.00000 -0.00401 -2.51466 D51 0.94794 -0.01159 -0.03609 0.00000 -0.03458 0.91336 D52 -3.02049 0.00016 0.00171 0.00000 0.00129 -3.01920 D53 -1.34044 0.01465 0.03296 0.00000 0.03221 -1.30823 D54 -2.84186 -0.00207 -0.00307 0.00000 -0.00290 -2.84476 D55 1.32936 -0.01876 -0.05803 0.00000 -0.05602 1.27334 D56 -1.32986 0.00198 0.00087 0.00000 0.00118 -1.32868 Item Value Threshold Converged? Maximum Force 0.074520 0.000450 NO RMS Force 0.018153 0.000300 NO Maximum Displacement 0.358085 0.001800 NO RMS Displacement 0.078682 0.001200 NO Predicted change in Energy=-5.995321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007937 -0.003602 0.022823 2 8 0 0.010957 -0.002992 0.983487 3 1 0 2.684493 0.024444 2.481977 4 1 0 1.557651 -0.572758 1.544853 5 8 0 2.430102 -0.835308 1.964276 6 1 0 -1.542809 0.598755 1.553917 7 1 0 -2.670799 0.035392 2.489135 8 8 0 -2.423707 0.891165 1.965546 9 1 0 -0.023782 2.717762 2.435304 10 1 0 0.553420 1.559528 1.545573 11 8 0 0.810652 2.449201 1.955993 12 1 0 -0.508076 -1.589889 1.545336 13 1 0 0.038975 -2.784002 2.430632 14 8 0 -0.763950 -2.497753 1.937168 15 1 0 2.048939 1.943351 2.636508 16 1 0 3.065567 1.583947 3.799910 17 8 0 2.520519 1.180547 3.098253 18 1 0 -2.900423 -1.265521 3.632784 19 1 0 -1.836069 -2.119517 2.736194 20 8 0 -2.218654 -1.151707 2.950581 21 1 0 -1.340393 3.129434 3.498828 22 1 0 -1.951687 2.086930 2.472590 23 8 0 -1.520559 3.032263 2.556097 24 1 0 1.604501 -2.206220 3.987121 25 1 0 2.236248 -2.336701 2.570271 26 8 0 1.423681 -2.601977 3.132840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960668 0.000000 3 H 3.634855 3.064966 0.000000 4 H 2.245468 1.741272 1.582600 0.000000 5 O 3.213698 2.739883 1.035327 1.003004 0.000000 6 H 2.260950 1.761159 4.365914 3.314420 4.243695 7 H 3.641407 3.075755 5.355308 4.375078 5.201229 8 O 3.238468 2.773364 5.206881 4.262777 5.151715 9 H 3.636879 3.084069 3.819803 3.757839 4.343699 10 H 2.249376 1.746905 2.788334 2.356931 3.071235 11 O 3.224553 2.756544 3.109243 3.139950 3.662061 12 H 2.258455 1.761622 3.698088 2.302560 3.062318 13 H 3.678197 3.135129 3.858597 2.824992 3.119677 14 O 3.237486 2.780975 4.306977 3.041274 3.600892 15 H 3.845473 3.267124 2.027317 2.786373 2.884116 16 H 5.112318 4.447613 2.077070 3.465613 3.102606 17 O 4.144097 3.488682 1.320325 2.532636 2.314681 18 H 4.804458 4.133871 5.846337 4.971298 5.602098 19 H 3.903823 3.311067 5.009658 3.915238 4.521644 20 O 3.853261 3.187503 5.063968 4.070840 4.762755 21 H 4.869960 4.238535 5.184077 5.091454 5.682487 22 H 3.769855 3.230662 5.074259 4.500010 5.291307 23 O 4.239133 3.745853 5.170584 4.847078 5.560223 24 H 4.807930 4.051594 2.899604 2.938548 2.579325 25 H 4.110743 3.593884 2.404937 2.150225 1.630640 26 O 4.292795 3.656533 2.985190 2.580190 2.345111 6 7 8 9 10 6 H 0.000000 7 H 1.569832 0.000000 8 O 1.015344 1.033222 0.000000 9 H 2.752176 3.768912 3.052338 0.000000 10 H 2.305934 3.689023 3.079995 1.570442 0.000000 11 O 3.020694 4.269802 3.590076 0.999071 1.012982 12 H 2.420931 2.865251 3.162570 4.425204 3.323492 13 H 3.835846 3.910918 4.448366 5.502123 4.462537 14 O 3.215877 3.218317 3.773641 5.291274 4.283729 15 H 3.985046 5.092932 4.643474 2.221794 1.890512 16 H 5.220366 6.084575 5.828977 3.562550 3.375428 17 O 4.385668 5.350905 5.080564 3.045652 2.534545 18 H 3.104888 1.747294 2.767352 5.057229 4.926092 19 H 2.978722 2.324101 3.162819 5.174377 4.545614 20 O 2.339136 1.351508 2.277207 4.478366 4.124226 21 H 3.198122 3.516042 2.921364 1.741844 3.141073 22 H 1.796053 2.173983 1.381937 2.028831 2.722696 23 O 2.631885 3.210727 2.397650 1.534224 2.737060 24 H 4.867640 5.054401 5.468731 5.413412 4.609423 25 H 4.891947 5.450919 5.700877 5.538370 4.366064 26 O 4.640878 4.912722 5.326070 5.557097 4.538160 11 12 13 14 15 11 O 0.000000 12 H 4.268715 0.000000 13 H 5.311043 1.583957 0.000000 14 O 5.191539 1.021382 0.984953 0.000000 15 H 1.500780 4.495860 5.141031 5.303284 0.000000 16 H 3.038641 5.284625 5.487637 5.898753 1.586256 17 O 2.416172 4.388536 4.724555 5.066136 1.008695 18 H 5.512065 3.191548 3.520087 2.992996 5.982108 19 H 5.337324 1.860703 2.012634 1.389584 5.622288 20 O 4.809620 2.256722 2.834011 2.225985 5.281135 21 H 2.733138 5.175025 6.165421 5.868245 3.692961 22 H 2.833483 4.057439 5.262174 4.766205 4.006556 23 O 2.476818 4.838496 6.023024 5.615746 3.732762 24 H 5.140877 3.287120 2.281964 3.145926 4.386413 25 H 5.031354 3.023166 2.246684 3.070496 4.284660 26 O 5.222565 2.697439 1.563215 2.495240 4.614900 16 17 18 19 20 16 H 0.000000 17 O 0.975773 0.000000 18 H 6.613655 5.971229 0.000000 19 H 6.234835 5.477350 1.632799 0.000000 20 O 6.010671 5.284030 0.971166 1.062539 0.000000 21 H 4.678853 4.343415 4.665540 5.327174 4.404553 22 H 5.214174 4.605823 3.672204 4.216284 3.284588 23 O 4.967620 4.478068 4.640498 5.164573 4.260113 24 H 4.066341 3.619304 4.615712 3.661946 4.099137 25 H 4.191809 3.567997 5.353667 4.081479 4.625473 26 O 4.545628 3.938494 4.553453 3.319046 3.924680 21 22 23 24 25 21 H 0.000000 22 H 1.585452 0.000000 23 O 0.964699 1.042352 0.000000 24 H 6.113920 5.776799 6.265423 0.000000 25 H 6.597970 6.092360 6.552829 1.556790 0.000000 26 O 6.373627 5.815058 6.383247 0.958705 1.023290 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081349 -0.115615 2.285279 2 8 0 0.032479 -0.085765 1.326319 3 1 0 -1.370729 2.272776 -0.038346 4 1 0 -1.268452 0.972979 0.858700 5 8 0 -1.956719 1.602927 0.490635 6 1 0 1.308134 -1.102636 0.662725 7 1 0 1.346840 -2.333747 -0.310537 8 8 0 1.984980 -1.701404 0.199822 9 1 0 2.320912 1.305528 -0.203014 10 1 0 1.075810 1.190013 0.747074 11 8 0 1.691478 1.874482 0.324478 12 1 0 -1.099699 -1.322216 0.785326 13 1 0 -2.448899 -1.432129 -0.037170 14 8 0 -1.771696 -1.992249 0.407571 15 1 0 0.595637 2.703381 -0.279176 16 1 0 -0.286034 3.429222 -1.380094 17 8 0 -0.322830 2.735436 -0.694938 18 1 0 0.285599 -3.159521 -1.426288 19 1 0 -0.943524 -2.701296 -0.454013 20 8 0 0.072800 -2.533725 -0.714769 21 1 0 3.288355 0.410293 -1.341710 22 1 0 2.750819 -0.673929 -0.317416 23 8 0 3.342763 0.179383 -0.406636 24 1 0 -2.820631 0.253002 -1.530324 25 1 0 -3.181920 0.691162 -0.080813 26 8 0 -3.027453 -0.127492 -0.675008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8911876 0.7372240 0.4617690 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 612.4662599269 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.638115555 A.U. after 10 cycles Convg = 0.3940D-08 -V/T = 2.0049 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000125917 0.000338948 -0.000351276 2 8 -0.003856936 -0.001184806 0.004119246 3 1 -0.006802138 -0.035200071 -0.020519000 4 1 0.007774039 -0.005374353 0.004059445 5 8 0.018532244 0.012014850 -0.024622249 6 1 -0.012106322 -0.000301602 0.001951522 7 1 0.017439856 0.031566706 -0.027614077 8 8 -0.004354198 -0.001788734 -0.011982921 9 1 0.007630731 -0.000602380 -0.019671772 10 1 0.000606345 0.008934980 0.001662034 11 8 0.006385677 -0.005721076 -0.009741537 12 1 -0.001557891 -0.010857788 0.004925364 13 1 -0.002317600 0.007855782 -0.003595829 14 8 0.012941369 -0.019236849 -0.026789687 15 1 -0.018258499 -0.004903770 -0.003185004 16 1 -0.004902800 -0.008010738 -0.009284669 17 8 0.032345554 0.046593295 0.048839406 18 1 0.004186699 -0.000504153 0.000388679 19 1 0.009981346 0.031420941 -0.012967281 20 8 -0.040323819 -0.048903692 0.060042858 21 1 -0.007817480 0.004232304 0.000923597 22 1 -0.004307652 0.004199095 -0.006864666 23 8 -0.006631919 0.016139858 0.026300655 24 1 -0.002424576 0.003068684 -0.000879993 25 1 -0.032666104 0.013444402 0.013234644 26 8 0.030629992 -0.037219833 0.011622508 ------------------------------------------------------------------- Cartesian Forces: Max 0.060042858 RMS 0.018808412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045072736 RMS 0.010145553 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.568 Quartic linear search produced a step of 1.00054. Iteration 1 RMS(Cart)= 0.07861266 RMS(Int)= 0.00218758 Iteration 2 RMS(Cart)= 0.00142613 RMS(Int)= 0.00093114 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00093109 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81540 0.00035 -0.00037 0.00000 -0.00037 1.81503 R2 3.29053 0.00781 0.03501 0.00000 0.03459 3.32512 R3 3.32811 0.00989 0.05700 0.00000 0.05648 3.38459 R4 3.30117 0.00641 0.04125 0.00000 0.04082 3.34199 R5 3.32898 0.00798 0.05752 0.00000 0.05704 3.38602 R6 1.95648 0.00415 0.08173 0.00000 0.08211 2.03860 R7 2.49505 0.04507 0.14818 0.00000 0.14858 2.64363 R8 1.89540 -0.00245 0.00579 0.00000 0.00537 1.90077 R9 3.08146 0.01862 0.10591 0.00000 0.10592 3.18739 R10 1.91872 -0.00187 0.01943 0.00000 0.01894 1.93767 R11 1.95251 0.00614 0.07943 0.00000 0.07987 2.03237 R12 2.55398 0.04134 0.14542 0.00000 0.14624 2.70022 R13 2.61148 0.01543 0.05261 0.00000 0.05260 2.66408 R14 1.88797 0.00966 0.04135 0.00000 0.04114 1.92911 R15 2.89926 0.02150 0.07035 0.00000 0.07009 2.96935 R16 1.91426 -0.00267 0.01684 0.00000 0.01642 1.93067 R17 2.83606 0.01119 0.04813 0.00000 0.04831 2.88437 R18 1.93013 -0.00398 0.02611 0.00000 0.02562 1.95575 R19 1.86129 0.00950 0.02590 0.00000 0.02617 1.88746 R20 2.95405 0.01236 0.02261 0.00000 0.02291 2.97695 R21 2.62593 0.02685 0.12776 0.00000 0.12835 2.75428 R22 1.90616 0.01704 0.05325 0.00000 0.05364 1.95979 R23 1.84394 -0.01273 -0.02448 0.00000 -0.02448 1.81947 R24 1.83524 -0.00261 0.01080 0.00000 0.01080 1.84604 R25 2.00791 0.00507 0.07115 0.00000 0.07191 2.07982 R26 1.82302 -0.00014 0.00507 0.00000 0.00507 1.82809 R27 1.96976 0.01325 0.04875 0.00000 0.04874 2.01850 R28 1.81169 0.00003 -0.00202 0.00000 -0.00202 1.80967 R29 1.93374 -0.00691 0.02730 0.00000 0.02737 1.96111 A1 1.90178 -0.00271 -0.01361 0.00000 -0.01350 1.88828 A2 1.89794 -0.00391 -0.01572 0.00000 -0.01524 1.88270 A3 1.90002 -0.00367 -0.01458 0.00000 -0.01431 1.88570 A4 1.89382 -0.00462 -0.01814 0.00000 -0.01766 1.87616 A5 2.48330 0.00660 0.02918 0.00000 0.02848 2.51178 A6 1.48380 0.00443 0.01949 0.00000 0.01893 1.50273 A7 1.43450 -0.00199 -0.00915 0.00000 -0.00909 1.42541 A8 1.43451 -0.00089 -0.00926 0.00000 -0.00945 1.42505 A9 1.51532 0.00756 0.03756 0.00000 0.03582 1.55114 A10 2.48915 0.00824 0.03256 0.00000 0.03170 2.52085 A11 2.76524 -0.00008 0.00608 0.00000 0.00784 2.77307 A12 3.02407 0.00385 0.00556 0.00000 0.00373 3.02779 A13 1.77772 0.00067 -0.00482 0.00000 -0.00504 1.77268 A14 2.22431 0.00174 0.01001 0.00000 0.01025 2.23456 A15 1.86817 -0.00666 -0.01963 0.00000 -0.01964 1.84853 A16 3.04285 0.00404 0.01698 0.00000 0.01625 3.05910 A17 2.53311 0.01121 0.02479 0.00000 0.02757 2.56068 A18 1.74608 -0.00583 -0.02313 0.00000 -0.02281 1.72328 A19 1.67258 0.00623 0.01909 0.00000 0.01881 1.69139 A20 2.22992 -0.00048 0.00337 0.00000 0.00374 2.23366 A21 2.70857 0.01133 0.02484 0.00000 0.02566 2.73423 A22 3.03947 0.00450 0.01510 0.00000 0.01470 3.05417 A23 1.79095 -0.00042 0.00298 0.00000 0.00283 1.79378 A24 2.16783 0.00229 0.00808 0.00000 0.00721 2.17504 A25 1.66816 0.00055 0.00925 0.00000 0.00926 1.67742 A26 3.06236 0.01123 0.02802 0.00000 0.02613 3.08849 A27 2.72215 -0.00244 -0.00853 0.00000 -0.00616 2.71598 A28 1.81966 0.00270 0.01968 0.00000 0.01916 1.83882 A29 1.74359 -0.00641 -0.02541 0.00000 -0.02476 1.71883 A30 2.00421 0.00007 0.00398 0.00000 0.00545 2.00967 A31 2.58339 0.01194 0.02325 0.00000 0.02384 2.60723 A32 2.10199 -0.01893 -0.05466 0.00000 -0.05355 2.04844 A33 2.25011 0.00610 0.01751 0.00000 0.01710 2.26721 A34 1.85217 0.01319 0.03834 0.00000 0.03798 1.89015 A35 2.26758 0.01667 0.04392 0.00000 0.04765 2.31523 A36 1.67893 0.01618 0.03307 0.00000 0.03461 1.71354 A37 2.58985 -0.03390 -0.08942 0.00000 -0.08824 2.50162 A38 1.86268 0.01286 0.04589 0.00000 0.04739 1.91007 A39 2.84185 0.00264 0.00679 0.00000 0.00722 2.84907 A40 1.48608 0.01453 0.03560 0.00000 0.03588 1.52196 A41 1.78370 -0.01273 -0.02927 0.00000 -0.02974 1.75396 A42 1.82026 0.00460 0.02032 0.00000 0.02084 1.84110 A43 2.13815 0.02950 0.09346 0.00000 0.09470 2.23285 A44 2.23371 -0.00018 -0.00285 0.00000 -0.00401 2.22970 A45 2.07902 -0.01584 -0.04537 0.00000 -0.04732 2.03170 A46 1.80606 0.00422 0.01079 0.00000 0.00906 1.81512 D1 2.65468 -0.00009 -0.00134 0.00000 -0.00174 2.65293 D2 -0.46311 0.00136 0.01278 0.00000 0.01280 -0.45031 D3 0.76533 0.00238 0.00774 0.00000 0.00752 0.77285 D4 -1.76174 -0.00550 -0.02318 0.00000 -0.02254 -1.78428 D5 2.66834 0.00117 0.00662 0.00000 0.00605 2.67439 D6 -0.49703 -0.00026 -0.00747 0.00000 -0.00846 -0.50549 D7 -1.74138 -0.00283 -0.01139 0.00000 -0.01118 -1.75256 D8 0.77510 0.00371 0.01360 0.00000 0.01371 0.78881 D9 2.64669 -0.00184 -0.00565 0.00000 -0.00512 2.64157 D10 -1.74533 -0.00332 -0.01374 0.00000 -0.01358 -1.75891 D11 0.77550 0.00244 0.01362 0.00000 0.01317 0.78866 D12 -0.52016 -0.00513 -0.02053 0.00000 -0.02018 -0.54034 D13 2.64067 -0.00249 -0.00905 0.00000 -0.00820 2.63247 D14 0.76519 0.00080 0.00777 0.00000 0.00784 0.77303 D15 -1.74515 -0.00434 -0.01366 0.00000 -0.01366 -1.75881 D16 -0.47572 0.00078 0.00578 0.00000 0.00679 -0.46892 D17 0.38677 0.00015 -0.00427 0.00000 -0.00441 0.38236 D18 -1.75192 0.00788 0.02195 0.00000 0.02202 -1.72990 D19 -0.94000 0.00707 0.02251 0.00000 0.02253 -0.91747 D20 2.67856 0.00339 0.01096 0.00000 0.01097 2.68953 D21 -0.57501 -0.00019 -0.00022 0.00000 -0.00055 -0.57556 D22 1.79111 -0.00171 -0.00355 0.00000 -0.00314 1.78797 D23 1.28114 -0.00275 -0.00409 0.00000 -0.00275 1.27839 D24 -0.81942 0.00194 0.01597 0.00000 0.01755 -0.80187 D25 -0.57575 0.00111 -0.00078 0.00000 -0.00143 -0.57718 D26 1.69383 0.00093 0.00251 0.00000 0.00183 1.69566 D27 0.23126 0.00595 0.01458 0.00000 0.01332 0.24457 D28 -1.61058 0.00286 0.00758 0.00000 0.00641 -1.60417 D29 2.78418 0.00011 -0.00111 0.00000 -0.00088 2.78330 D30 -1.11197 0.01089 0.04192 0.00000 0.04014 -1.07183 D31 0.98561 0.00419 0.01518 0.00000 0.01465 1.00026 D32 2.86202 0.00163 0.00210 0.00000 0.00192 2.86394 D33 -0.96247 -0.00293 -0.00552 0.00000 -0.00515 -0.96762 D34 -2.80933 -0.00429 -0.02293 0.00000 -0.02243 -2.83176 D35 3.06011 -0.00041 -0.00122 0.00000 -0.00170 3.05842 D36 1.25195 -0.00850 -0.03129 0.00000 -0.03030 1.22165 D37 -0.60561 -0.00525 -0.01782 0.00000 -0.01719 -0.62280 D38 1.60955 -0.00274 -0.00520 0.00000 -0.00530 1.60425 D39 1.33410 0.00103 0.01396 0.00000 0.01413 1.34823 D40 -0.57481 0.00037 0.00068 0.00000 0.00091 -0.57391 D41 -0.58091 -0.00166 -0.00338 0.00000 -0.00295 -0.58387 D42 1.49536 -0.00314 -0.00189 0.00000 -0.00038 1.49498 D43 0.29172 0.00290 0.01116 0.00000 0.01122 0.30294 D44 -1.59751 0.00888 0.02820 0.00000 0.02719 -1.57032 D45 1.31295 -0.00440 -0.01549 0.00000 -0.01447 1.29848 D46 -1.14210 0.01680 0.05843 0.00000 0.05712 -1.08498 D47 -0.09131 -0.00491 -0.01840 0.00000 -0.01649 -0.10779 D48 1.84376 -0.00534 -0.00832 0.00000 -0.00628 1.83747 D49 1.00787 -0.00461 -0.01444 0.00000 -0.01369 0.99418 D50 -2.51466 -0.00132 -0.00401 0.00000 -0.00383 -2.51849 D51 0.91336 -0.00970 -0.03459 0.00000 -0.03272 0.88064 D52 -3.01920 -0.00023 0.00129 0.00000 0.00088 -3.01832 D53 -1.30823 0.01108 0.03223 0.00000 0.03135 -1.27688 D54 -2.84476 -0.00202 -0.00290 0.00000 -0.00272 -2.84749 D55 1.27334 -0.01376 -0.05605 0.00000 -0.05370 1.21963 D56 -1.32868 0.00241 0.00118 0.00000 0.00144 -1.32724 Item Value Threshold Converged? Maximum Force 0.045073 0.000450 NO RMS Force 0.010146 0.000300 NO Maximum Displacement 0.359375 0.001800 NO RMS Displacement 0.078432 0.001200 NO Predicted change in Energy=-2.498478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.013572 -0.006419 0.037522 2 8 0 0.018102 -0.005330 0.997984 3 1 0 2.742947 0.040936 2.480789 4 1 0 1.588060 -0.585825 1.540545 5 8 0 2.469279 -0.854185 1.944479 6 1 0 -1.563097 0.625639 1.554348 7 1 0 -2.720625 0.053915 2.490463 8 8 0 -2.457474 0.941804 1.943589 9 1 0 -0.037540 2.794663 2.404168 10 1 0 0.554881 1.589720 1.541402 11 8 0 0.815893 2.498344 1.928805 12 1 0 -0.482254 -1.637953 1.540898 13 1 0 0.062971 -2.898033 2.395953 14 8 0 -0.740803 -2.573664 1.899636 15 1 0 2.079754 2.016416 2.636001 16 1 0 3.137708 1.675461 3.816685 17 8 0 2.590757 1.266484 3.138005 18 1 0 -2.979084 -1.320810 3.689006 19 1 0 -1.867640 -2.179491 2.735808 20 8 0 -2.279757 -1.198742 3.017932 21 1 0 -1.398249 3.266634 3.491437 22 1 0 -1.994484 2.170916 2.455819 23 8 0 -1.562976 3.143835 2.546124 24 1 0 1.613856 -2.396393 4.005039 25 1 0 2.241052 -2.406954 2.562342 26 8 0 1.447891 -2.756196 3.133221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960474 0.000000 3 H 3.663507 3.102520 0.000000 4 H 2.252510 1.759578 1.615751 0.000000 5 O 3.222683 2.761282 1.078779 1.005846 0.000000 6 H 2.277310 1.791047 4.443217 3.376037 4.313019 7 H 3.673744 3.119555 5.463595 4.458293 5.296965 8 O 3.261639 2.814198 5.305142 4.343091 5.243899 9 H 3.667381 3.133753 3.914076 3.849171 4.450792 10 H 2.258834 1.768507 2.840565 2.408413 3.130505 11 O 3.239523 2.787702 3.171290 3.202981 3.738099 12 H 2.273298 1.791806 3.755527 2.322321 3.080376 13 H 3.731765 3.213108 3.978317 2.898953 3.189273 14 O 3.259954 2.825819 4.394359 3.082865 3.641874 15 H 3.887552 3.319783 2.089602 2.865910 2.978302 16 H 5.183726 4.527922 2.147586 3.563094 3.217307 17 O 4.227903 3.579910 1.398951 2.643545 2.436494 18 H 4.900709 4.237358 6.004646 5.100479 5.739840 19 H 3.942327 3.361998 5.123752 3.988770 4.603423 20 O 3.945102 3.283987 5.201238 4.185492 4.881020 21 H 4.963431 4.350759 5.345657 5.250282 5.859352 22 H 3.823772 3.303306 5.194294 4.612154 5.416446 23 O 4.324661 3.848868 5.307845 4.985036 5.710098 24 H 4.900415 4.160047 3.088487 3.058194 2.712206 25 H 4.135088 3.627192 2.500143 2.187917 1.686693 26 O 4.381996 3.764411 3.150680 2.695695 2.464546 6 7 8 9 10 6 H 0.000000 7 H 1.594695 0.000000 8 O 1.025369 1.075485 0.000000 9 H 2.784633 3.836417 3.082418 0.000000 10 H 2.327112 3.740101 3.107384 1.596000 0.000000 11 O 3.050710 4.335626 3.624633 1.020844 1.021669 12 H 2.508436 2.962160 3.273958 4.537741 3.390209 13 H 3.970978 4.058489 4.615369 5.693590 4.594797 14 O 3.321285 3.342595 3.912468 5.437653 4.375031 15 H 4.046553 5.188085 4.713880 2.267674 1.924955 16 H 5.321453 6.221603 5.945823 3.651030 3.443147 17 O 4.491454 5.486384 5.197758 3.127586 2.607377 18 H 3.217212 1.842057 2.904820 5.219254 5.056905 19 H 3.058978 2.403305 3.273835 5.310504 4.637042 20 O 2.446231 1.428893 2.401611 4.620771 4.241560 21 H 3.279382 3.615549 2.987077 1.804561 3.229458 22 H 1.840278 2.238342 1.409771 2.054595 2.770056 23 O 2.706461 3.300130 2.451962 1.571314 2.812483 24 H 5.023106 5.204389 5.654101 5.677760 4.804167 25 H 4.968322 5.538888 5.802860 5.681005 4.456331 26 O 4.795382 5.068173 5.508385 5.792241 4.713632 11 12 13 14 15 11 O 0.000000 12 H 4.352541 0.000000 13 H 5.468639 1.617465 0.000000 14 O 5.305603 1.034938 0.998799 0.000000 15 H 1.526344 4.595383 5.317597 5.437518 0.000000 16 H 3.103555 5.409440 5.691163 6.064074 1.621583 17 O 2.475841 4.519945 4.927834 5.232551 1.037078 18 H 5.664459 3.308943 3.662474 3.127520 6.151238 19 H 5.452957 1.907975 2.087837 1.457504 5.761728 20 O 4.943449 2.367604 2.960207 2.347205 5.430326 21 H 2.816827 5.357110 6.429493 6.088937 3.793590 22 H 2.878050 4.198976 5.470919 4.938835 4.081146 23 O 2.541015 5.004392 6.258629 5.812376 3.814267 24 H 5.376425 3.322784 2.290424 3.163631 4.643727 25 H 5.147271 3.008506 2.238946 3.059156 4.426922 26 O 5.427728 2.740696 1.575336 2.519014 4.839865 16 17 18 19 20 16 H 0.000000 17 O 0.962821 0.000000 18 H 6.812422 6.166103 0.000000 19 H 6.409560 5.649231 1.697417 0.000000 20 O 6.184495 5.460189 0.976883 1.100592 0.000000 21 H 4.817938 4.476348 4.856204 5.518295 4.576117 22 H 5.332620 4.723115 3.831754 4.361252 3.428111 23 O 5.085949 4.596550 4.821266 5.335410 4.426551 24 H 4.351735 3.888798 4.727774 3.711981 4.191535 25 H 4.363884 3.734679 5.449669 4.118638 4.701601 26 O 4.791888 4.181880 4.686932 3.388697 4.041573 21 22 23 24 25 21 H 0.000000 22 H 1.621296 0.000000 23 O 0.967384 1.068142 0.000000 24 H 6.434784 6.023330 6.550940 0.000000 25 H 6.804215 6.237628 6.729202 1.573169 0.000000 26 O 6.671080 6.048574 6.649840 0.957637 1.037775 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.066923 -0.110443 2.271752 2 8 0 0.020747 -0.079337 1.312894 3 1 0 -1.223467 2.417727 -0.044394 4 1 0 -1.224079 1.078929 0.860190 5 8 0 -1.876109 1.757546 0.505136 6 1 0 1.264063 -1.194653 0.666298 7 1 0 1.225653 -2.459266 -0.304440 8 8 0 1.927420 -1.841686 0.227336 9 1 0 2.481823 1.163416 -0.176763 10 1 0 1.181166 1.129562 0.747553 11 8 0 1.858520 1.780358 0.345730 12 1 0 -1.240545 -1.242454 0.796299 13 1 0 -2.650131 -1.295655 0.004826 14 8 0 -1.978263 -1.882536 0.454008 15 1 0 0.830634 2.713733 -0.288293 16 1 0 -0.001632 3.539294 -1.408702 17 8 0 -0.091179 2.848578 -0.743934 18 1 0 0.056095 -3.272587 -1.472266 19 1 0 -1.162463 -2.690041 -0.444169 20 8 0 -0.115340 -2.611475 -0.773809 21 1 0 3.459712 0.188664 -1.338672 22 1 0 2.795196 -0.863433 -0.299389 23 8 0 3.467890 -0.039688 -0.398662 24 1 0 -2.969467 0.359550 -1.545774 25 1 0 -3.190989 0.875470 -0.076212 26 8 0 -3.175998 0.026015 -0.672180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526161 0.6889848 0.4350952 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 596.4804323725 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.667412660 A.U. after 10 cycles Convg = 0.3246D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000200302 0.000311780 -0.000798652 2 8 -0.004245791 -0.001203768 0.006034970 3 1 -0.015192631 -0.046876537 -0.026885859 4 1 0.009041975 -0.004359838 0.005138532 5 8 0.016872243 0.033232528 -0.000481518 6 1 -0.016411532 0.002546829 0.003795613 7 1 0.024553561 0.041720917 -0.032651755 8 8 0.001195463 -0.031022766 0.004560262 9 1 0.018027099 -0.005509556 -0.024225630 10 1 0.002074974 0.013549144 0.004033148 11 8 -0.007520195 -0.009445503 -0.001598185 12 1 -0.002629011 -0.018645418 0.007790137 13 1 -0.010822463 0.014151193 -0.007632246 14 8 0.007429877 -0.001746969 -0.014513182 15 1 -0.009248023 -0.016269116 0.007255376 16 1 0.000569771 -0.001782608 -0.002402764 17 8 0.012519175 0.035108314 0.016089292 18 1 0.010064796 -0.002932746 -0.005601564 19 1 0.004657673 0.044646018 -0.006154801 20 8 -0.027799217 -0.049511066 0.037317289 21 1 -0.007851750 0.001655533 -0.002553005 22 1 0.001750573 0.014246995 -0.004225992 23 8 -0.007700075 -0.001133029 0.021911117 24 1 -0.001601950 0.003746901 0.000311192 25 1 -0.037088600 0.008806827 0.019087635 26 8 0.039554358 -0.023284059 -0.003599412 ------------------------------------------------------------------- Cartesian Forces: Max 0.049511066 RMS 0.018053927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030073549 RMS 0.008266449 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00358 0.00484 0.00493 0.00511 0.00613 Eigenvalues --- 0.00718 0.00753 0.00776 0.00892 0.00955 Eigenvalues --- 0.01059 0.01240 0.01456 0.01544 0.01636 Eigenvalues --- 0.03198 0.04701 0.05069 0.05266 0.05454 Eigenvalues --- 0.06042 0.06296 0.06987 0.07882 0.08280 Eigenvalues --- 0.08481 0.09009 0.09229 0.09421 0.10383 Eigenvalues --- 0.10575 0.10696 0.11392 0.11510 0.11857 Eigenvalues --- 0.12719 0.13308 0.13778 0.14492 0.14727 Eigenvalues --- 0.15188 0.15312 0.15552 0.16145 0.16442 Eigenvalues --- 0.16914 0.17383 0.17751 0.18740 0.19690 Eigenvalues --- 0.20558 0.20876 0.22356 0.23060 0.24152 Eigenvalues --- 0.40479 0.42312 0.42732 0.43387 0.46599 Eigenvalues --- 0.47338 0.48006 0.48727 0.52599 0.53322 Eigenvalues --- 0.53577 0.53807 0.54244 0.55258 0.55344 Eigenvalues --- 0.55387 0.556101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.86914676D-02. Quartic linear search produced a step of 0.63322. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06840634 RMS(Int)= 0.00656403 Iteration 2 RMS(Cart)= 0.00543372 RMS(Int)= 0.00208945 Iteration 3 RMS(Cart)= 0.00008649 RMS(Int)= 0.00206405 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00206405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81503 0.00080 -0.00023 0.00171 0.00147 1.81651 R2 3.32512 0.00297 0.02191 0.02152 0.04355 3.36867 R3 3.38459 0.00145 0.03577 -0.01188 0.02278 3.40737 R4 3.34199 -0.00127 0.02585 -0.02154 0.00402 3.34601 R5 3.38602 -0.00104 0.03612 -0.02699 0.00879 3.39481 R6 2.03860 -0.03007 0.05200 -0.07706 -0.02480 2.01380 R7 2.64363 0.02547 0.09408 0.06181 0.15605 2.79968 R8 1.90077 -0.00815 0.00340 -0.01904 -0.01553 1.88524 R9 3.18739 0.00727 0.06707 0.03121 0.09829 3.28568 R10 1.93767 -0.01525 0.01200 -0.04083 -0.02989 1.90778 R11 2.03237 -0.02636 0.05057 -0.06974 -0.01885 2.01353 R12 2.70022 0.02299 0.09260 0.06260 0.15627 2.85649 R13 2.66408 0.00876 0.03331 0.02889 0.06218 2.72626 R14 1.92911 -0.00905 0.02605 -0.03015 -0.00447 1.92464 R15 2.96935 0.01550 0.04438 0.08301 0.12700 3.09635 R16 1.93067 -0.01555 0.01039 -0.03782 -0.02772 1.90295 R17 2.88437 0.00483 0.03059 0.01347 0.04385 2.92822 R18 1.95575 -0.02124 0.01622 -0.05358 -0.03771 1.91804 R19 1.88746 -0.00152 0.01657 -0.01111 0.00559 1.89305 R20 2.97695 0.01306 0.01450 0.09665 0.11132 3.08828 R21 2.75428 0.00826 0.08127 0.01262 0.09511 2.84940 R22 1.95979 -0.00412 0.03396 -0.02348 0.01046 1.97026 R23 1.81947 -0.00212 -0.01550 0.00490 -0.01060 1.80887 R24 1.84604 -0.01069 0.00684 -0.02431 -0.01747 1.82857 R25 2.07982 -0.02235 0.04554 -0.06615 -0.01947 2.06035 R26 1.82809 -0.00363 0.00321 -0.00878 -0.00556 1.82253 R27 2.01850 -0.00484 0.03086 -0.02543 0.00537 2.02386 R28 1.80967 0.00142 -0.00128 0.00345 0.00218 1.81185 R29 1.96111 -0.02227 0.01733 -0.05595 -0.03862 1.92249 A1 1.88828 -0.00046 -0.00855 -0.00319 -0.01137 1.87691 A2 1.88270 -0.00148 -0.00965 -0.00635 -0.01491 1.86778 A3 1.88570 -0.00127 -0.00906 -0.00699 -0.01591 1.86979 A4 1.87616 -0.00186 -0.01118 -0.00700 -0.01732 1.85885 A5 2.51178 0.00192 0.01803 0.00914 0.02547 2.53725 A6 1.50273 -0.00015 0.01199 -0.00564 0.00637 1.50910 A7 1.42541 0.00062 -0.00576 0.01157 0.00550 1.43091 A8 1.42505 0.00100 -0.00599 0.00263 -0.00417 1.42088 A9 1.55114 0.00154 0.02268 0.00541 0.02652 1.57765 A10 2.52085 0.00309 0.02007 0.01398 0.03300 2.55385 A11 2.77307 0.00105 0.00496 0.02164 0.02920 2.80227 A12 3.02779 0.00212 0.00236 0.00424 0.00323 3.03102 A13 1.77268 0.00218 -0.00319 0.00324 -0.00060 1.77209 A14 2.23456 0.00009 0.00649 -0.00207 0.00479 2.23935 A15 1.84853 -0.00628 -0.01244 -0.02176 -0.03419 1.81434 A16 3.05910 0.00012 0.01029 -0.00219 0.00653 3.06563 A17 2.56068 0.01149 0.01746 0.05359 0.07495 2.63563 A18 1.72328 -0.00223 -0.01444 -0.00456 -0.01864 1.70464 A19 1.69139 0.00294 0.01191 0.02041 0.03147 1.72286 A20 2.23366 -0.00152 0.00237 -0.01615 -0.01313 2.22053 A21 2.73423 0.01082 0.01625 0.04991 0.06740 2.80163 A22 3.05417 0.00069 0.00931 0.00051 0.00822 3.06239 A23 1.79378 -0.00071 0.00179 -0.00297 -0.00210 1.79168 A24 2.17504 0.00102 0.00456 -0.00809 -0.00463 2.17041 A25 1.67742 -0.00183 0.00587 0.00023 0.00671 1.68413 A26 3.08849 0.00642 0.01655 0.01311 0.02470 3.11320 A27 2.71598 0.00226 -0.00390 0.04321 0.04319 2.75917 A28 1.83882 0.00014 0.01213 -0.00744 0.00254 1.84136 A29 1.71883 -0.00593 -0.01568 -0.01864 -0.03255 1.68628 A30 2.00967 0.00044 0.00345 0.00512 0.01154 2.02120 A31 2.60723 0.01039 0.01510 0.05195 0.06730 2.67453 A32 2.04844 -0.01012 -0.03391 -0.04118 -0.07462 1.97381 A33 2.26721 0.00392 0.01083 0.01649 0.02711 2.29432 A34 1.89015 0.00699 0.02405 0.02337 0.04730 1.93745 A35 2.31523 0.01461 0.03017 0.08128 0.11836 2.43359 A36 1.71354 0.01477 0.02191 0.08107 0.10507 1.81860 A37 2.50162 -0.02233 -0.05587 -0.09529 -0.14944 2.35217 A38 1.91007 0.00550 0.03001 0.02002 0.05260 1.96267 A39 2.84907 0.00348 0.00457 0.02147 0.02661 2.87569 A40 1.52196 0.01209 0.02272 0.07036 0.09314 1.61510 A41 1.75396 -0.00991 -0.01883 -0.03790 -0.05887 1.69509 A42 1.84110 0.00144 0.01320 0.00425 0.01878 1.85988 A43 2.23285 0.02003 0.05996 0.09963 0.16193 2.39478 A44 2.22970 -0.00161 -0.00254 -0.02783 -0.03568 2.19402 A45 2.03170 -0.01024 -0.02996 -0.04853 -0.08508 1.94662 A46 1.81512 0.00135 0.00574 -0.01639 -0.01754 1.79759 D1 2.65293 -0.00061 -0.00110 -0.01197 -0.01342 2.63951 D2 -0.45031 0.00032 0.00810 0.00619 0.01458 -0.43573 D3 0.77285 0.00079 0.00476 -0.00268 0.00165 0.77450 D4 -1.78428 -0.00236 -0.01427 -0.01569 -0.02933 -1.81361 D5 2.67439 0.00027 0.00383 -0.00223 0.00065 2.67503 D6 -0.50549 -0.00065 -0.00536 -0.02032 -0.02724 -0.53273 D7 -1.75256 -0.00069 -0.00708 -0.00845 -0.01627 -1.76883 D8 0.78881 0.00184 0.00868 0.00388 0.01158 0.80039 D9 2.64157 -0.00069 -0.00324 0.00305 0.00032 2.64189 D10 -1.75891 -0.00126 -0.00860 -0.00235 -0.01014 -1.76905 D11 0.78866 0.00050 0.00834 0.00855 0.01616 0.80482 D12 -0.54034 -0.00218 -0.01278 0.00192 -0.00977 -0.55012 D13 2.63247 -0.00110 -0.00519 0.00227 -0.00179 2.63068 D14 0.77303 -0.00090 0.00497 0.00191 0.00755 0.78059 D15 -1.75881 -0.00231 -0.00865 -0.00324 -0.01059 -1.76940 D16 -0.46892 0.00039 0.00430 0.00340 0.00826 -0.46066 D17 0.38236 0.00034 -0.00279 0.00559 0.00235 0.38471 D18 -1.72990 0.00716 0.01394 0.03534 0.04906 -1.68084 D19 -0.91747 0.00596 0.01426 0.04875 0.06259 -0.85488 D20 2.68953 0.00251 0.00695 0.04889 0.05596 2.74549 D21 -0.57556 0.00011 -0.00035 -0.00241 -0.00318 -0.57874 D22 1.78797 -0.00209 -0.00199 -0.01552 -0.01692 1.77105 D23 1.27839 -0.00304 -0.00174 0.00334 0.00437 1.28276 D24 -0.80187 0.00030 0.01111 0.02308 0.03719 -0.76468 D25 -0.57718 0.00109 -0.00091 -0.00603 -0.00926 -0.58644 D26 1.69566 -0.00027 0.00116 -0.01814 -0.01915 1.67651 D27 0.24457 0.00454 0.00843 0.03272 0.03842 0.28300 D28 -1.60417 0.00313 0.00406 0.01576 0.01769 -1.58648 D29 2.78330 0.00097 -0.00056 0.02635 0.02732 2.81062 D30 -1.07183 0.00759 0.02542 0.08620 0.10723 -0.96460 D31 1.00026 0.00211 0.00928 0.00777 0.01588 1.01613 D32 2.86394 0.00112 0.00122 0.01329 0.01302 2.87696 D33 -0.96762 -0.00258 -0.00326 -0.00968 -0.01222 -0.97984 D34 -2.83176 -0.00010 -0.01420 -0.00402 -0.01717 -2.84893 D35 3.05842 -0.00106 -0.00107 -0.03713 -0.03954 3.01888 D36 1.22165 -0.00469 -0.01919 -0.05404 -0.07105 1.15060 D37 -0.62280 -0.00214 -0.01089 0.00790 -0.00152 -0.62432 D38 1.60425 -0.00194 -0.00335 -0.00161 -0.00466 1.59959 D39 1.34823 -0.00171 0.00895 0.00074 0.00975 1.35797 D40 -0.57391 0.00024 0.00057 0.00730 0.00894 -0.56496 D41 -0.58387 -0.00109 -0.00187 0.00172 0.00009 -0.58378 D42 1.49498 -0.00292 -0.00024 -0.00253 0.00066 1.49564 D43 0.30294 0.00101 0.00711 -0.00684 -0.00002 0.30292 D44 -1.57032 0.00777 0.01722 0.01736 0.03222 -1.53810 D45 1.29848 -0.00370 -0.00916 -0.05867 -0.06414 1.23434 D46 -1.08498 0.01299 0.03617 0.09695 0.12820 -0.95678 D47 -0.10779 -0.00301 -0.01044 -0.01394 -0.01951 -0.12731 D48 1.83747 -0.00603 -0.00398 -0.03128 -0.03111 1.80636 D49 0.99418 -0.00500 -0.00867 -0.05196 -0.05951 0.93467 D50 -2.51849 -0.00195 -0.00243 -0.04971 -0.05192 -2.57041 D51 0.88064 -0.00786 -0.02072 -0.09644 -0.11303 0.76761 D52 -3.01832 -0.00045 0.00056 -0.02674 -0.02575 -3.04408 D53 -1.27688 0.00826 0.01985 0.06662 0.08432 -1.19256 D54 -2.84749 -0.00200 -0.00172 0.00216 0.00031 -2.84717 D55 1.21963 -0.01077 -0.03401 -0.09459 -0.12237 1.09726 D56 -1.32724 0.00223 0.00091 0.02839 0.02806 -1.29918 Item Value Threshold Converged? Maximum Force 0.030074 0.000450 NO RMS Force 0.008266 0.000300 NO Maximum Displacement 0.252014 0.001800 NO RMS Displacement 0.067826 0.001200 NO Predicted change in Energy=-2.379454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.018536 -0.019530 0.059609 2 8 0 0.021744 -0.013175 1.020836 3 1 0 2.780757 0.040924 2.457787 4 1 0 1.620977 -0.590447 1.556527 5 8 0 2.501585 -0.851205 1.946134 6 1 0 -1.572403 0.642866 1.549494 7 1 0 -2.726410 0.089307 2.445843 8 8 0 -2.456680 0.970080 1.910306 9 1 0 -0.036220 2.809240 2.356203 10 1 0 0.554095 1.596952 1.529982 11 8 0 0.813419 2.502653 1.885658 12 1 0 -0.468790 -1.660363 1.543724 13 1 0 0.066414 -2.933292 2.362523 14 8 0 -0.730202 -2.587659 1.863063 15 1 0 2.100055 2.042213 2.616178 16 1 0 3.253924 1.788116 3.766343 17 8 0 2.673942 1.349779 3.143658 18 1 0 -3.091803 -1.413137 3.689985 19 1 0 -1.899990 -2.156068 2.710938 20 8 0 -2.368774 -1.239806 3.070707 21 1 0 -1.472416 3.313072 3.555511 22 1 0 -2.015233 2.227173 2.463623 23 8 0 -1.606034 3.206556 2.606331 24 1 0 1.627899 -2.529753 4.041216 25 1 0 2.213765 -2.430948 2.612969 26 8 0 1.490580 -2.888775 3.162853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961254 0.000000 3 H 3.658522 3.111255 0.000000 4 H 2.265950 1.782626 1.598746 0.000000 5 O 3.227413 2.776344 1.065655 0.997627 0.000000 6 H 2.278073 1.803101 4.487464 3.423271 4.357402 7 H 3.638776 3.097337 5.507393 4.489179 5.335373 8 O 3.245166 2.810788 5.347318 4.380376 5.282306 9 H 3.644075 3.122914 3.950855 3.865703 4.472971 10 H 2.249853 1.770632 2.870552 2.433856 3.155848 11 O 3.213675 2.775619 3.202789 3.213681 3.755254 12 H 2.265484 1.796459 3.780139 2.347767 3.104803 13 H 3.714259 3.213907 4.027741 2.924931 3.230870 14 O 3.226196 2.811181 4.426057 3.100139 3.669690 15 H 3.888387 3.330032 2.119811 2.878068 2.997008 16 H 5.241679 4.607543 2.233581 3.634194 3.293204 17 O 4.293897 3.660352 1.481529 2.718860 2.511594 18 H 4.979557 4.333408 6.174105 5.238202 5.885811 19 H 3.908335 3.337888 5.176896 4.022567 4.654187 20 O 4.031754 3.379522 5.341687 4.316541 5.013589 21 H 5.054752 4.440835 5.477357 5.366795 5.976955 22 H 3.868226 3.354112 5.270791 4.688692 5.490524 23 O 4.419576 3.940828 5.411767 5.092438 5.811525 24 H 4.974381 4.246833 3.231828 3.151926 2.823158 25 H 4.141692 3.631180 2.540810 2.203386 1.738705 26 O 4.475445 3.874892 3.277929 2.807062 2.579579 6 7 8 9 10 6 H 0.000000 7 H 1.562562 0.000000 8 O 1.009554 1.065512 0.000000 9 H 2.775574 3.826642 3.072451 0.000000 10 H 2.330805 3.724716 3.098770 1.581377 0.000000 11 O 3.043676 4.320699 3.611500 1.018477 1.007000 12 H 2.553989 2.995332 3.317427 4.563397 3.414174 13 H 4.016919 4.116177 4.669777 5.743452 4.631853 14 O 3.353196 3.389783 3.954803 5.463636 4.389912 15 H 4.072215 5.209378 4.734084 2.284642 1.941152 16 H 5.433181 6.355633 6.060120 3.722397 3.510973 17 O 4.590483 5.589234 5.290426 3.177277 2.675593 18 H 3.334280 1.984626 3.041441 5.379965 5.197963 19 H 3.047999 2.407272 3.274709 5.315426 4.637062 20 O 2.548087 1.511589 2.497570 4.727166 4.354789 21 H 3.341273 3.632702 3.027390 1.937743 3.339848 22 H 1.881956 2.253121 1.442677 2.065632 2.805407 23 O 2.773183 3.316359 2.491962 1.638517 2.900949 24 H 5.149380 5.325852 5.785620 5.840668 4.948641 25 H 4.991430 5.548419 5.820119 5.708584 4.489025 26 O 4.945430 5.212110 5.660433 5.953921 4.864670 11 12 13 14 15 11 O 0.000000 12 H 4.369403 0.000000 13 H 5.507714 1.605373 0.000000 14 O 5.319263 1.014983 1.001758 0.000000 15 H 1.549547 4.632299 5.381049 5.478435 0.000000 16 H 3.162848 5.539914 5.867080 6.216361 1.648896 17 O 2.524526 4.636541 5.074847 5.360181 1.042616 18 H 5.817196 3.398198 3.747981 3.208474 6.328340 19 H 5.454114 1.912183 2.142945 1.507835 5.799561 20 O 5.053385 2.473557 3.049518 2.441318 5.563154 21 H 2.944526 5.457986 6.542804 6.183357 3.906402 22 H 2.900208 4.283764 5.565417 5.019421 4.122266 23 O 2.620802 5.109732 6.368222 5.906984 3.884699 24 H 5.534882 3.374820 2.327893 3.210661 4.812124 25 H 5.179804 2.988844 2.219502 3.042016 4.474607 26 O 5.581870 2.823067 1.634246 2.590752 4.998496 16 17 18 19 20 16 H 0.000000 17 O 0.957212 0.000000 18 H 7.107890 6.416852 0.000000 19 H 6.575204 5.779192 1.711987 0.000000 20 O 6.423937 5.669238 0.967636 1.090289 0.000000 21 H 4.970738 4.606130 4.997754 5.550462 4.665532 22 H 5.445537 4.818779 3.989338 4.391725 3.537440 23 O 5.193919 4.696226 4.972261 5.371694 4.535146 24 H 4.622068 4.117109 4.862692 3.788836 4.310365 25 H 4.495854 3.845425 5.508625 4.124092 4.756891 26 O 5.034570 4.400688 4.842893 3.498150 4.197881 21 22 23 24 25 21 H 0.000000 22 H 1.632804 0.000000 23 O 0.964439 1.070982 0.000000 24 H 6.632230 6.195930 6.739619 0.000000 25 H 6.889854 6.293236 6.809725 1.546898 0.000000 26 O 6.884507 6.241200 6.859431 0.958788 1.017337 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.050698 -0.103347 2.255420 2 8 0 0.011235 -0.075231 1.295389 3 1 0 -1.210729 2.461355 -0.028410 4 1 0 -1.230326 1.121498 0.843592 5 8 0 -1.866983 1.807700 0.498550 6 1 0 1.272874 -1.208023 0.682019 7 1 0 1.238806 -2.466620 -0.243385 8 8 0 1.936667 -1.850882 0.275434 9 1 0 2.511420 1.140341 -0.127303 10 1 0 1.202068 1.120426 0.759238 11 8 0 1.886287 1.758548 0.386821 12 1 0 -1.278154 -1.225443 0.803707 13 1 0 -2.692823 -1.283029 0.046991 14 8 0 -2.011600 -1.859136 0.502573 15 1 0 0.877358 2.730101 -0.275934 16 1 0 0.092692 3.682545 -1.369556 17 8 0 -0.019422 2.954783 -0.757962 18 1 0 -0.008050 -3.424121 -1.454700 19 1 0 -1.151504 -2.701462 -0.405331 20 8 0 -0.139946 -2.712916 -0.811963 21 1 0 3.536782 0.098470 -1.399303 22 1 0 2.848026 -0.890544 -0.297706 23 8 0 3.542674 -0.090434 -0.453563 24 1 0 -3.088778 0.336157 -1.577984 25 1 0 -3.190879 0.872561 -0.130663 26 8 0 -3.311347 0.034960 -0.695364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8179367 0.6604206 0.4170621 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 586.4293037882 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.703336035 A.U. after 10 cycles Convg = 0.4778D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000127352 0.000203231 -0.000162685 2 8 -0.003319831 -0.000977740 0.004806927 3 1 -0.014600467 -0.044523926 -0.023064313 4 1 0.003515556 -0.002134831 0.002173230 5 8 0.015587830 0.031500845 0.008235092 6 1 -0.006363586 0.001938207 -0.001287219 7 1 0.020758491 0.038934153 -0.025596262 8 8 -0.004004451 -0.035673501 0.011335807 9 1 0.018302206 -0.004109001 -0.019614392 10 1 0.000377004 0.004504893 -0.000219487 11 8 -0.010494767 -0.002060422 0.004340344 12 1 0.000433222 -0.008437249 0.002228156 13 1 -0.013769400 0.014815016 -0.008032842 14 8 0.006007721 -0.005487166 -0.002853399 15 1 -0.001501686 -0.015393631 0.013546646 16 1 0.001549044 0.003125729 -0.000804500 17 8 0.001492096 0.024488149 0.001190406 18 1 0.006035667 -0.005622657 -0.003136889 19 1 -0.002530137 0.040151676 0.003315495 20 8 -0.011331143 -0.039002139 0.014497200 21 1 -0.005378413 -0.000243806 -0.001420135 22 1 0.004074605 0.019227797 -0.000285001 23 8 -0.006733618 -0.010247201 0.012210928 24 1 -0.003005135 0.002589687 0.000655723 25 1 -0.025157942 0.005737211 0.011408550 26 8 0.030184488 -0.013303328 -0.003467381 ------------------------------------------------------------------- Cartesian Forces: Max 0.044523926 RMS 0.014720532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033691673 RMS 0.006982991 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.51D+00 RLast= 5.88D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.510 Quartic linear search produced a step of 1.02078. Iteration 1 RMS(Cart)= 0.06875410 RMS(Int)= 0.00840952 Iteration 2 RMS(Cart)= 0.00575304 RMS(Int)= 0.00415174 Iteration 3 RMS(Cart)= 0.00007616 RMS(Int)= 0.00353842 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00353841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81651 0.00016 0.00150 0.00000 0.00150 1.81801 R2 3.36867 -0.00033 0.04446 0.00000 0.04504 3.41371 R3 3.40737 -0.00329 0.02325 0.00000 0.02142 3.42879 R4 3.34601 -0.00426 0.00410 0.00000 0.00378 3.34979 R5 3.39481 -0.00505 0.00897 0.00000 0.00891 3.40373 R6 2.01380 -0.03369 -0.02532 0.00000 -0.02498 1.98882 R7 2.79968 0.01815 0.15929 0.00000 0.15945 2.95914 R8 1.88524 -0.00470 -0.01586 0.00000 -0.01530 1.86994 R9 3.28568 0.00191 0.10033 0.00000 0.10023 3.38591 R10 1.90778 -0.00904 -0.03051 0.00000 -0.03226 1.87552 R11 2.01353 -0.03066 -0.01924 0.00000 -0.01906 1.99447 R12 2.85649 0.01518 0.15952 0.00000 0.16070 3.01719 R13 2.72626 0.00686 0.06348 0.00000 0.06345 2.78971 R14 1.92464 -0.01378 -0.00457 0.00000 -0.00500 1.91964 R15 3.09635 0.01002 0.12964 0.00000 0.12921 3.22556 R16 1.90295 -0.00836 -0.02830 0.00000 -0.02862 1.87434 R17 2.92822 0.00227 0.04476 0.00000 0.04431 2.97253 R18 1.91804 -0.01333 -0.03849 0.00000 -0.03857 1.87947 R19 1.89305 -0.00833 0.00571 0.00000 0.00568 1.89873 R20 3.08828 0.01024 0.11364 0.00000 0.11360 3.20188 R21 2.84940 0.00348 0.09709 0.00000 0.09894 2.94833 R22 1.97026 -0.01217 0.01068 0.00000 0.01045 1.98071 R23 1.80887 0.00185 -0.01082 0.00000 -0.01082 1.79805 R24 1.82857 -0.00551 -0.01784 0.00000 -0.01784 1.81073 R25 2.06035 -0.02770 -0.01987 0.00000 -0.01827 2.04207 R26 1.82253 -0.00218 -0.00568 0.00000 -0.00568 1.81685 R27 2.02386 -0.01232 0.00548 0.00000 0.00538 2.02924 R28 1.81185 0.00114 0.00222 0.00000 0.00222 1.81407 R29 1.92249 -0.01469 -0.03942 0.00000 -0.03964 1.88285 A1 1.87691 0.00057 -0.01161 0.00000 -0.01089 1.86602 A2 1.86778 0.00012 -0.01522 0.00000 -0.01321 1.85457 A3 1.86979 0.00026 -0.01624 0.00000 -0.01612 1.85367 A4 1.85885 0.00019 -0.01768 0.00000 -0.01624 1.84261 A5 2.53725 -0.00070 0.02600 0.00000 0.02283 2.56007 A6 1.50910 -0.00154 0.00650 0.00000 0.00689 1.51599 A7 1.43091 0.00116 0.00562 0.00000 0.00492 1.43584 A8 1.42088 0.00109 -0.00426 0.00000 -0.00591 1.41497 A9 1.57765 -0.00133 0.02707 0.00000 0.02517 1.60282 A10 2.55385 -0.00045 0.03368 0.00000 0.03213 2.58598 A11 2.80227 0.00074 0.02980 0.00000 0.03349 2.83575 A12 3.03102 0.00037 0.00330 0.00000 -0.00239 3.02863 A13 1.77209 0.00230 -0.00061 0.00000 -0.00177 1.77031 A14 2.23935 -0.00106 0.00489 0.00000 0.00582 2.24517 A15 1.81434 -0.00451 -0.03491 0.00000 -0.03533 1.77900 A16 3.06563 -0.00291 0.00667 0.00000 0.00352 3.06915 A17 2.63563 0.00846 0.07651 0.00000 0.08066 2.71629 A18 1.70464 0.00103 -0.01903 0.00000 -0.01891 1.68573 A19 1.72286 0.00041 0.03213 0.00000 0.03033 1.75319 A20 2.22053 -0.00184 -0.01340 0.00000 -0.01225 2.20829 A21 2.80163 0.00790 0.06880 0.00000 0.07078 2.87242 A22 3.06239 -0.00266 0.00839 0.00000 0.00528 3.06767 A23 1.79168 -0.00041 -0.00214 0.00000 -0.00397 1.78772 A24 2.17041 -0.00032 -0.00473 0.00000 -0.00623 2.16418 A25 1.68413 -0.00213 0.00684 0.00000 0.00790 1.69203 A26 3.11320 0.00223 0.02522 0.00000 0.01638 3.12958 A27 2.75917 0.00372 0.04408 0.00000 0.04901 2.80818 A28 1.84136 -0.00061 0.00259 0.00000 -0.00142 1.83994 A29 1.68628 -0.00396 -0.03322 0.00000 -0.03061 1.65567 A30 2.02120 -0.00012 0.01178 0.00000 0.01697 2.03818 A31 2.67453 0.00731 0.06870 0.00000 0.06866 2.74319 A32 1.97381 -0.00383 -0.07617 0.00000 -0.07591 1.89791 A33 2.29432 0.00403 0.02768 0.00000 0.02752 2.32185 A34 1.93745 0.00057 0.04828 0.00000 0.04829 1.98574 A35 2.43359 0.01161 0.12082 0.00000 0.13034 2.56393 A36 1.81860 0.01234 0.10725 0.00000 0.10944 1.92804 A37 2.35217 -0.01261 -0.15255 0.00000 -0.15035 2.20182 A38 1.96267 -0.00013 0.05369 0.00000 0.05682 2.01948 A39 2.87569 0.00362 0.02717 0.00000 0.02769 2.90338 A40 1.61510 0.00739 0.09507 0.00000 0.09477 1.70987 A41 1.69509 -0.00529 -0.06010 0.00000 -0.06400 1.63109 A42 1.85988 -0.00079 0.01917 0.00000 0.02153 1.88141 A43 2.39478 0.01267 0.16529 0.00000 0.16811 2.56288 A44 2.19402 -0.00376 -0.03643 0.00000 -0.04601 2.14801 A45 1.94662 -0.00672 -0.08685 0.00000 -0.09807 1.84855 A46 1.79759 0.00103 -0.01790 0.00000 -0.03054 1.76705 D1 2.63951 -0.00056 -0.01370 0.00000 -0.01408 2.62543 D2 -0.43573 -0.00041 0.01489 0.00000 0.01561 -0.42011 D3 0.77450 -0.00038 0.00169 0.00000 0.00103 0.77553 D4 -1.81361 -0.00006 -0.02994 0.00000 -0.02902 -1.84263 D5 2.67503 -0.00024 0.00066 0.00000 -0.00078 2.67426 D6 -0.53273 -0.00038 -0.02780 0.00000 -0.03032 -0.56305 D7 -1.76883 0.00032 -0.01661 0.00000 -0.01817 -1.78700 D8 0.80039 -0.00003 0.01182 0.00000 0.00974 0.81012 D9 2.64189 -0.00011 0.00033 0.00000 0.00105 2.64295 D10 -1.76905 0.00003 -0.01035 0.00000 -0.00878 -1.77782 D11 0.80482 -0.00052 0.01649 0.00000 0.01519 0.82001 D12 -0.55012 0.00004 -0.00998 0.00000 -0.00791 -0.55802 D13 2.63068 -0.00023 -0.00183 0.00000 -0.00003 2.63066 D14 0.78059 -0.00112 0.00771 0.00000 0.00903 0.78962 D15 -1.76940 -0.00050 -0.01081 0.00000 -0.00792 -1.77732 D16 -0.46066 -0.00037 0.00843 0.00000 0.00891 -0.45175 D17 0.38471 0.00063 0.00240 0.00000 0.00147 0.38617 D18 -1.68084 0.00547 0.05008 0.00000 0.04991 -1.63092 D19 -0.85488 0.00423 0.06389 0.00000 0.06313 -0.79175 D20 2.74549 0.00237 0.05712 0.00000 0.05734 2.80283 D21 -0.57874 0.00040 -0.00325 0.00000 -0.00386 -0.58260 D22 1.77105 -0.00197 -0.01727 0.00000 -0.01606 1.75498 D23 1.28276 -0.00232 0.00446 0.00000 0.00884 1.29160 D24 -0.76468 -0.00034 0.03796 0.00000 0.04296 -0.72172 D25 -0.58644 0.00059 -0.00946 0.00000 -0.01360 -0.60004 D26 1.67651 -0.00091 -0.01955 0.00000 -0.02351 1.65299 D27 0.28300 0.00368 0.03922 0.00000 0.03426 0.31726 D28 -1.58648 0.00297 0.01806 0.00000 0.01489 -1.57159 D29 2.81062 0.00267 0.02789 0.00000 0.03025 2.84087 D30 -0.96460 0.00489 0.10946 0.00000 0.10187 -0.86274 D31 1.01613 -0.00016 0.01621 0.00000 0.01425 1.03038 D32 2.87696 0.00083 0.01329 0.00000 0.00981 2.88677 D33 -0.97984 -0.00159 -0.01247 0.00000 -0.01133 -0.99117 D34 -2.84893 0.00163 -0.01753 0.00000 -0.01565 -2.86458 D35 3.01888 -0.00168 -0.04036 0.00000 -0.04275 2.97613 D36 1.15060 -0.00150 -0.07253 0.00000 -0.06850 1.08210 D37 -0.62432 0.00016 -0.00155 0.00000 0.00100 -0.62332 D38 1.59959 -0.00110 -0.00476 0.00000 -0.00402 1.59557 D39 1.35797 -0.00255 0.00995 0.00000 0.00985 1.36782 D40 -0.56496 -0.00027 0.00913 0.00000 0.01114 -0.55382 D41 -0.58378 -0.00029 0.00009 0.00000 0.00044 -0.58334 D42 1.49564 -0.00210 0.00067 0.00000 0.00682 1.50245 D43 0.30292 0.00083 -0.00002 0.00000 -0.00094 0.30197 D44 -1.53810 0.00594 0.03289 0.00000 0.02927 -1.50883 D45 1.23434 -0.00147 -0.06547 0.00000 -0.05772 1.17662 D46 -0.95678 0.00848 0.13086 0.00000 0.12073 -0.83605 D47 -0.12731 -0.00190 -0.01992 0.00000 -0.01167 -0.13898 D48 1.80636 -0.00486 -0.03176 0.00000 -0.02566 1.78071 D49 0.93467 -0.00478 -0.06075 0.00000 -0.05906 0.87561 D50 -2.57041 -0.00208 -0.05300 0.00000 -0.05269 -2.62311 D51 0.76761 -0.00559 -0.11538 0.00000 -0.10807 0.65955 D52 -3.04408 -0.00068 -0.02629 0.00000 -0.02523 -3.06931 D53 -1.19256 0.00451 0.08608 0.00000 0.08196 -1.11060 D54 -2.84717 -0.00152 0.00032 0.00000 -0.00022 -2.84739 D55 1.09726 -0.00670 -0.12491 0.00000 -0.11284 0.98442 D56 -1.29918 0.00257 0.02864 0.00000 0.02451 -1.27467 Item Value Threshold Converged? Maximum Force 0.033692 0.000450 NO RMS Force 0.006983 0.000300 NO Maximum Displacement 0.243037 0.001800 NO RMS Displacement 0.068297 0.001200 NO Predicted change in Energy=-2.093356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.023610 -0.034519 0.079544 2 8 0 0.025683 -0.022362 1.041515 3 1 0 2.812635 0.040985 2.435109 4 1 0 1.653697 -0.599065 1.570929 5 8 0 2.532010 -0.850440 1.951128 6 1 0 -1.578140 0.661054 1.544382 7 1 0 -2.725413 0.121499 2.399860 8 8 0 -2.449019 0.997882 1.880742 9 1 0 -0.034555 2.815444 2.307886 10 1 0 0.554938 1.601903 1.514661 11 8 0 0.811526 2.502844 1.840618 12 1 0 -0.457785 -1.682127 1.547149 13 1 0 0.074954 -2.954696 2.338928 14 8 0 -0.718313 -2.597367 1.836343 15 1 0 2.122103 2.066711 2.593278 16 1 0 3.366354 1.904910 3.703994 17 8 0 2.758701 1.438387 3.139688 18 1 0 -3.220412 -1.514803 3.670618 19 1 0 -1.936251 -2.124876 2.689323 20 8 0 -2.479619 -1.289062 3.106341 21 1 0 -1.536007 3.347000 3.632989 22 1 0 -2.026843 2.278645 2.481357 23 8 0 -1.639682 3.260126 2.681118 24 1 0 1.642937 -2.642496 4.074295 25 1 0 2.178533 -2.451856 2.672842 26 8 0 1.537096 -3.008947 3.193363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.962050 0.000000 3 H 3.651446 3.116605 0.000000 4 H 2.280379 1.806460 1.581016 0.000000 5 O 3.234289 2.791914 1.052439 0.989532 0.000000 6 H 2.279293 1.814437 4.522918 3.468916 4.398112 7 H 3.600741 3.071535 5.538746 4.514748 5.365307 8 O 3.228631 2.805236 5.376614 4.413446 5.313369 9 H 3.618173 3.108129 3.977474 3.879713 4.489235 10 H 2.240480 1.772630 2.894976 2.460630 3.180142 11 O 3.187539 2.762748 3.227787 3.225496 3.770516 12 H 2.258366 1.801174 3.801742 2.373172 3.129501 13 H 3.692545 3.206914 4.059342 2.937899 3.258130 14 O 3.194524 2.795699 4.448260 3.112891 3.691819 15 H 3.890720 3.341731 2.146024 2.893262 3.014987 16 H 5.298299 4.686498 2.321829 3.708511 3.370553 17 O 4.360581 3.742394 1.565909 2.798795 2.588975 18 H 5.060705 4.435842 6.351742 5.385556 6.040562 19 H 3.875771 3.314367 5.225659 4.057910 4.704730 20 O 4.123292 3.484907 5.497957 4.462946 5.161718 21 H 5.147237 4.528489 5.592436 5.477019 6.082427 22 H 3.914561 3.403034 5.331961 4.759881 5.554768 23 O 4.515463 4.029449 5.499683 5.193478 5.901919 24 H 5.038036 4.321848 3.355025 3.231496 2.917148 25 H 4.148784 3.632965 2.583187 2.218670 1.791745 26 O 4.564399 3.979260 3.391760 2.907476 2.681819 6 7 8 9 10 6 H 0.000000 7 H 1.529443 0.000000 8 O 0.992482 1.055426 0.000000 9 H 2.758077 3.808742 3.052149 0.000000 10 H 2.331545 3.706195 3.085874 1.565052 0.000000 11 O 3.031575 4.300405 3.591332 1.015830 0.991856 12 H 2.597249 3.020318 3.355405 4.581047 3.436789 13 H 4.054340 4.160378 4.712032 5.771263 4.655363 14 O 3.382581 3.426111 3.990380 5.476167 4.399832 15 H 4.094856 5.226822 4.748184 2.300700 1.958434 16 H 5.537068 6.480042 6.161616 3.787396 3.576178 17 O 4.685877 5.688326 5.375810 3.223424 2.742995 18 H 3.457209 2.130102 3.179983 5.545968 5.349326 19 H 3.033240 2.398493 3.266245 5.307420 4.634085 20 O 2.656188 1.596626 2.594830 4.843845 4.483265 21 H 3.402698 3.652280 3.069578 2.071910 3.450323 22 H 1.922461 2.268902 1.476253 2.070618 2.838675 23 O 2.837451 3.333001 2.532464 1.706891 2.987755 24 H 5.262057 5.433772 5.899841 5.976896 5.074484 25 H 5.007616 5.544850 5.826006 5.724980 4.517787 26 O 5.088491 5.347740 5.802307 6.097350 5.004260 11 12 13 14 15 11 O 0.000000 12 H 4.383065 0.000000 13 H 5.529520 1.590647 0.000000 14 O 5.324714 0.994572 1.004763 0.000000 15 H 1.572997 4.669475 5.428632 5.513124 0.000000 16 H 3.218205 5.669468 6.025985 6.359491 1.675718 17 O 2.571409 4.756004 5.209885 5.484127 1.048147 18 H 5.978872 3.488442 3.834857 3.285880 6.521531 19 H 5.448520 1.920013 2.203707 1.560191 5.835141 20 O 5.178053 2.583291 3.144694 2.535105 5.718417 21 H 3.071824 5.550262 6.631829 6.263550 4.012718 22 H 2.918415 4.361468 5.641426 5.089576 4.155862 23 O 2.699691 5.206594 6.456089 5.989390 3.947528 24 H 5.670544 3.423713 2.359563 3.253609 4.959802 25 H 5.206760 2.968138 2.188468 3.018712 4.519619 26 O 5.721556 2.906893 1.694362 2.664164 5.144379 16 17 18 19 20 16 H 0.000000 17 O 0.951487 0.000000 18 H 7.421661 6.689770 0.000000 19 H 6.736940 5.911198 1.727483 0.000000 20 O 6.688352 5.905937 0.958197 1.080619 0.000000 21 H 5.110559 4.725534 5.145461 5.567057 4.760339 22 H 5.542661 4.903149 4.150807 4.409360 3.650225 23 O 5.286140 4.782760 5.126184 5.393168 4.645581 24 H 4.877109 4.332669 5.008674 3.872553 4.445693 25 H 4.632019 3.960875 5.569761 4.127789 4.820621 26 O 5.268104 4.612372 5.009403 3.619362 4.370306 21 22 23 24 25 21 H 0.000000 22 H 1.645770 0.000000 23 O 0.961433 1.073826 0.000000 24 H 6.795181 6.342110 6.896192 0.000000 25 H 6.953159 6.332415 6.870630 1.512375 0.000000 26 O 7.073563 6.416170 7.046671 0.959963 0.996361 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.031312 -0.095282 2.241449 2 8 0 -0.000271 -0.070505 1.280237 3 1 0 -1.191942 2.501143 -0.015824 4 1 0 -1.238524 1.164134 0.826700 5 8 0 -1.856670 1.857508 0.485670 6 1 0 1.279346 -1.218657 0.700146 7 1 0 1.244068 -2.470508 -0.177819 8 8 0 1.940477 -1.855591 0.322996 9 1 0 2.534414 1.111543 -0.075712 10 1 0 1.220995 1.110944 0.775357 11 8 0 1.911419 1.734012 0.430570 12 1 0 -1.315550 -1.207731 0.810142 13 1 0 -2.726776 -1.255687 0.077818 14 8 0 -2.043868 -1.829151 0.540770 15 1 0 0.925868 2.745947 -0.261526 16 1 0 0.200938 3.821805 -1.322205 17 8 0 0.063038 3.062765 -0.765276 18 1 0 -0.078248 -3.594043 -1.413329 19 1 0 -1.134549 -2.712260 -0.368875 20 8 0 -0.165764 -2.838376 -0.830705 21 1 0 3.597545 0.006129 -1.468773 22 1 0 2.891541 -0.915428 -0.302218 23 8 0 3.604515 -0.142234 -0.518882 24 1 0 -3.188586 0.326904 -1.610280 25 1 0 -3.184030 0.866693 -0.197522 26 8 0 -3.436354 0.058367 -0.722571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7830906 0.6363689 0.4004816 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 577.2738911927 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.725071834 A.U. after 10 cycles Convg = 0.4355D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000072595 0.000095521 0.000493955 2 8 -0.002441873 -0.000818888 0.003536909 3 1 -0.012853650 -0.041692650 -0.019210943 4 1 -0.002135219 -0.000099767 -0.000773469 5 8 0.015559622 0.029820050 0.013784107 6 1 0.005752816 0.000507852 -0.006842072 7 1 0.015348114 0.037100528 -0.019277330 8 8 -0.011460187 -0.037031668 0.017325661 9 1 0.019435758 -0.002790920 -0.015504786 10 1 -0.001624965 -0.006019881 -0.004452724 11 8 -0.011849878 0.007024705 0.009982830 12 1 0.004130913 0.004141734 -0.003253568 13 1 -0.017009728 0.014447132 -0.008634940 14 8 0.004924749 -0.013368184 0.007707296 15 1 0.006531798 -0.013008490 0.018684385 16 1 0.002886293 0.008390086 0.000587632 17 8 -0.010276453 0.013440047 -0.010703039 18 1 0.001338927 -0.009666463 -0.000676516 19 1 -0.011001107 0.032813805 0.011376197 20 8 0.006715161 -0.026123041 -0.004252031 21 1 -0.003586188 -0.002189693 0.000143676 22 1 0.005693021 0.023841821 0.004587146 23 8 -0.006667200 -0.017790371 0.001823680 24 1 -0.004736187 0.000400402 0.001841248 25 1 -0.011891090 0.006020130 0.001016889 26 8 0.019289148 -0.007443798 0.000689804 ------------------------------------------------------------------- Cartesian Forces: Max 0.041692650 RMS 0.013485383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034646318 RMS 0.006802973 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.814 Quartic linear search produced a step of 1.00447. Iteration 1 RMS(Cart)= 0.00683415 RMS(Int)= 0.04719181 Iteration 2 RMS(Cart)= 0.02447398 RMS(Int)= 0.02853520 Iteration 3 RMS(Cart)= 0.03672876 RMS(Int)= 0.00425547 Iteration 4 RMS(Cart)= 0.00179671 RMS(Int)= 0.00337482 Iteration 5 RMS(Cart)= 0.00000676 RMS(Int)= 0.00330779 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00330779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81801 -0.00049 0.00151 0.00000 0.00151 1.81952 R2 3.41371 -0.00301 0.04524 0.00000 0.04576 3.45948 R3 3.42879 -0.00695 0.02152 0.00000 0.01968 3.44847 R4 3.34979 -0.00653 0.00379 0.00000 0.00342 3.35320 R5 3.40373 -0.00760 0.00895 0.00000 0.00909 3.41282 R6 1.98882 -0.03465 -0.02509 0.00000 -0.02469 1.96413 R7 2.95914 0.01290 0.16017 0.00000 0.16046 3.11960 R8 1.86994 -0.00064 -0.01536 0.00000 -0.01485 1.85510 R9 3.38591 -0.00119 0.10068 0.00000 0.10052 3.48643 R10 1.87552 0.00032 -0.03241 0.00000 -0.03417 1.84135 R11 1.99447 -0.03252 -0.01915 0.00000 -0.01913 1.97534 R12 3.01719 0.00984 0.16142 0.00000 0.16213 3.17931 R13 2.78971 0.00523 0.06373 0.00000 0.06373 2.85344 R14 1.91964 -0.01708 -0.00502 0.00000 -0.00512 1.91452 R15 3.22556 0.00650 0.12978 0.00000 0.12972 3.35528 R16 1.87434 0.00088 -0.02875 0.00000 -0.02912 1.84522 R17 2.97253 0.00015 0.04451 0.00000 0.04424 3.01677 R18 1.87947 -0.00175 -0.03875 0.00000 -0.03861 1.84086 R19 1.89873 -0.01432 0.00570 0.00000 0.00555 1.90427 R20 3.20188 0.00790 0.11411 0.00000 0.11393 3.31581 R21 2.94833 0.00029 0.09938 0.00000 0.10095 3.04928 R22 1.98071 -0.01972 0.01050 0.00000 0.01039 1.99110 R23 1.79805 0.00631 -0.01087 0.00000 -0.01087 1.78718 R24 1.81073 0.00084 -0.01792 0.00000 -0.01792 1.79281 R25 2.04207 -0.03164 -0.01836 0.00000 -0.01698 2.02509 R26 1.81685 -0.00045 -0.00571 0.00000 -0.00571 1.81114 R27 2.02924 -0.01940 0.00540 0.00000 0.00534 2.03458 R28 1.81407 0.00132 0.00223 0.00000 0.00223 1.81630 R29 1.88285 -0.00288 -0.03982 0.00000 -0.04010 1.84275 A1 1.86602 0.00123 -0.01094 0.00000 -0.01013 1.85588 A2 1.85457 0.00127 -0.01327 0.00000 -0.01116 1.84341 A3 1.85367 0.00147 -0.01619 0.00000 -0.01604 1.83763 A4 1.84261 0.00177 -0.01631 0.00000 -0.01490 1.82771 A5 2.56007 -0.00249 0.02293 0.00000 0.01955 2.57962 A6 1.51599 -0.00264 0.00692 0.00000 0.00732 1.52332 A7 1.43584 0.00173 0.00495 0.00000 0.00424 1.44008 A8 1.41497 0.00117 -0.00593 0.00000 -0.00767 1.40731 A9 1.60282 -0.00333 0.02528 0.00000 0.02365 1.62648 A10 2.58598 -0.00319 0.03228 0.00000 0.03075 2.61672 A11 2.83575 -0.00033 0.03364 0.00000 0.03640 2.87215 A12 3.02863 -0.00114 -0.00240 0.00000 -0.00782 3.02081 A13 1.77031 0.00250 -0.00178 0.00000 -0.00287 1.76744 A14 2.24517 -0.00199 0.00584 0.00000 0.00710 2.25227 A15 1.77900 -0.00364 -0.03549 0.00000 -0.03640 1.74260 A16 3.06915 -0.00561 0.00354 0.00000 -0.00014 3.06901 A17 2.71629 0.00436 0.08103 0.00000 0.08247 2.79876 A18 1.68573 0.00360 -0.01899 0.00000 -0.01936 1.66637 A19 1.75319 -0.00176 0.03047 0.00000 0.02828 1.78147 A20 2.20829 -0.00175 -0.01230 0.00000 -0.01114 2.19714 A21 2.87242 0.00522 0.07110 0.00000 0.07295 2.94537 A22 3.06767 -0.00575 0.00530 0.00000 0.00202 3.06969 A23 1.78772 -0.00040 -0.00398 0.00000 -0.00585 1.78187 A24 2.16418 -0.00121 -0.00625 0.00000 -0.00734 2.15684 A25 1.69203 -0.00237 0.00794 0.00000 0.00867 1.70070 A26 3.12958 -0.00058 0.01645 0.00000 0.00796 3.13754 A27 2.80818 0.00368 0.04923 0.00000 0.05194 2.86012 A28 1.83994 -0.00062 -0.00143 0.00000 -0.00524 1.83470 A29 1.65567 -0.00286 -0.03075 0.00000 -0.02901 1.62666 A30 2.03818 -0.00083 0.01705 0.00000 0.02212 2.06030 A31 2.74319 0.00446 0.06897 0.00000 0.06870 2.81189 A32 1.89791 0.00192 -0.07625 0.00000 -0.07600 1.82191 A33 2.32185 0.00436 0.02765 0.00000 0.02753 2.34938 A34 1.98574 -0.00548 0.04850 0.00000 0.04852 2.03426 A35 2.56393 0.00794 0.13092 0.00000 0.13753 2.70146 A36 1.92804 0.01000 0.10993 0.00000 0.11101 2.03905 A37 2.20182 -0.00307 -0.15102 0.00000 -0.14998 2.05184 A38 2.01948 -0.00672 0.05707 0.00000 0.05882 2.07831 A39 2.90338 0.00337 0.02782 0.00000 0.02791 2.93129 A40 1.70987 0.00337 0.09520 0.00000 0.09452 1.80439 A41 1.63109 -0.00028 -0.06429 0.00000 -0.06782 1.56327 A42 1.88141 -0.00349 0.02163 0.00000 0.02402 1.90543 A43 2.56288 0.00662 0.16886 0.00000 0.17026 2.73314 A44 2.14801 -0.00520 -0.04622 0.00000 -0.05516 2.09285 A45 1.84855 -0.00319 -0.09851 0.00000 -0.10850 1.74005 A46 1.76705 0.00224 -0.03067 0.00000 -0.04229 1.72476 D1 2.62543 -0.00052 -0.01414 0.00000 -0.01438 2.61106 D2 -0.42011 -0.00084 0.01568 0.00000 0.01652 -0.40360 D3 0.77553 -0.00130 0.00103 0.00000 0.00051 0.77604 D4 -1.84263 0.00173 -0.02915 0.00000 -0.02813 -1.87076 D5 2.67426 -0.00063 -0.00078 0.00000 -0.00201 2.67225 D6 -0.56305 -0.00031 -0.03046 0.00000 -0.03277 -0.59582 D7 -1.78700 0.00110 -0.01825 0.00000 -0.01965 -1.80665 D8 0.81012 -0.00159 0.00978 0.00000 0.00771 0.81784 D9 2.64295 0.00031 0.00106 0.00000 0.00178 2.64473 D10 -1.77782 0.00087 -0.00882 0.00000 -0.00719 -1.78502 D11 0.82001 -0.00120 0.01525 0.00000 0.01382 0.83383 D12 -0.55802 0.00184 -0.00794 0.00000 -0.00575 -0.56377 D13 2.63066 0.00042 -0.00003 0.00000 0.00179 2.63245 D14 0.78962 -0.00118 0.00907 0.00000 0.01031 0.79993 D15 -1.77732 0.00096 -0.00796 0.00000 -0.00478 -1.78210 D16 -0.45175 -0.00110 0.00895 0.00000 0.00933 -0.44242 D17 0.38617 0.00066 0.00147 0.00000 0.00039 0.38656 D18 -1.63092 0.00457 0.05014 0.00000 0.05036 -1.58056 D19 -0.79175 0.00295 0.06341 0.00000 0.06283 -0.72892 D20 2.80283 0.00234 0.05760 0.00000 0.05779 2.86062 D21 -0.58260 0.00082 -0.00387 0.00000 -0.00441 -0.58701 D22 1.75498 -0.00198 -0.01614 0.00000 -0.01456 1.74042 D23 1.29160 -0.00186 0.00888 0.00000 0.01236 1.30397 D24 -0.72172 -0.00060 0.04315 0.00000 0.04767 -0.67405 D25 -0.60004 -0.00011 -0.01366 0.00000 -0.01738 -0.61742 D26 1.65299 -0.00130 -0.02362 0.00000 -0.02743 1.62556 D27 0.31726 0.00305 0.03441 0.00000 0.02934 0.34660 D28 -1.57159 0.00303 0.01495 0.00000 0.01251 -1.55909 D29 2.84087 0.00417 0.03039 0.00000 0.03187 2.87273 D30 -0.86274 0.00307 0.10232 0.00000 0.09544 -0.76729 D31 1.03038 -0.00209 0.01431 0.00000 0.01246 1.04284 D32 2.88677 0.00046 0.00985 0.00000 0.00564 2.89241 D33 -0.99117 -0.00094 -0.01138 0.00000 -0.01040 -1.00157 D34 -2.86458 0.00295 -0.01572 0.00000 -0.01380 -2.87838 D35 2.97613 -0.00211 -0.04294 0.00000 -0.04532 2.93081 D36 1.08210 0.00111 -0.06881 0.00000 -0.06455 1.01755 D37 -0.62332 0.00191 0.00100 0.00000 0.00343 -0.61990 D38 1.59557 -0.00039 -0.00404 0.00000 -0.00315 1.59243 D39 1.36782 -0.00344 0.00989 0.00000 0.00962 1.37744 D40 -0.55382 -0.00068 0.01119 0.00000 0.01319 -0.54062 D41 -0.58334 0.00054 0.00044 0.00000 0.00096 -0.58237 D42 1.50245 -0.00156 0.00685 0.00000 0.01294 1.51540 D43 0.30197 0.00119 -0.00095 0.00000 -0.00232 0.29965 D44 -1.50883 0.00531 0.02940 0.00000 0.02663 -1.48219 D45 1.17662 0.00178 -0.05798 0.00000 -0.04979 1.12683 D46 -0.83605 0.00473 0.12127 0.00000 0.11058 -0.72547 D47 -0.13898 -0.00116 -0.01173 0.00000 -0.00442 -0.14340 D48 1.78071 -0.00373 -0.02577 0.00000 -0.02144 1.75927 D49 0.87561 -0.00494 -0.05933 0.00000 -0.05786 0.81775 D50 -2.62311 -0.00205 -0.05293 0.00000 -0.05267 -2.67577 D51 0.65955 -0.00378 -0.10855 0.00000 -0.10188 0.55767 D52 -3.06931 -0.00030 -0.02535 0.00000 -0.02454 -3.09385 D53 -1.11060 0.00156 0.08233 0.00000 0.07788 -1.03272 D54 -2.84739 -0.00150 -0.00022 0.00000 -0.00103 -2.84841 D55 0.98442 -0.00392 -0.11334 0.00000 -0.10086 0.88356 D56 -1.27467 0.00243 0.02462 0.00000 0.01883 -1.25585 Item Value Threshold Converged? Maximum Force 0.034646 0.000450 NO RMS Force 0.006803 0.000300 NO Maximum Displacement 0.255088 0.001800 NO RMS Displacement 0.067997 0.001200 NO Predicted change in Energy=-8.000661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.028119 -0.051522 0.097096 2 8 0 0.029305 -0.033049 1.059768 3 1 0 2.837884 0.040451 2.413397 4 1 0 1.685117 -0.611898 1.583790 5 8 0 2.559701 -0.852167 1.959368 6 1 0 -1.580580 0.679844 1.539494 7 1 0 -2.717046 0.149897 2.354424 8 8 0 -2.435103 1.024589 1.856346 9 1 0 -0.033386 2.812919 2.260457 10 1 0 0.556801 1.604133 1.495670 11 8 0 0.809579 2.498689 1.794536 12 1 0 -0.449957 -1.703436 1.551396 13 1 0 0.087148 -2.963219 2.326631 14 8 0 -0.706372 -2.604049 1.819899 15 1 0 2.145053 2.088892 2.567253 16 1 0 3.471630 2.022505 3.630888 17 8 0 2.842182 1.529799 3.125464 18 1 0 -3.355399 -1.622009 3.628874 19 1 0 -1.977534 -2.086591 2.668499 20 8 0 -2.604507 -1.344006 3.120014 21 1 0 -1.586536 3.366776 3.723282 22 1 0 -2.028686 2.323624 2.510077 23 8 0 -1.662357 3.302089 2.770064 24 1 0 1.657085 -2.727205 4.105437 25 1 0 2.134696 -2.469452 2.738827 26 8 0 1.585902 -3.110831 3.227051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.962850 0.000000 3 H 3.642594 3.118627 0.000000 4 H 2.295631 1.830677 1.562907 0.000000 5 O 3.243147 2.807693 1.039372 0.981675 0.000000 6 H 2.281079 1.824852 4.549215 3.512170 4.434555 7 H 3.559780 3.041718 5.556321 4.533569 5.385560 8 O 3.212544 2.797577 5.392886 4.441687 5.336749 9 H 3.590117 3.089518 3.994266 3.891080 4.499735 10 H 2.230854 1.774438 2.913874 2.488304 3.203129 11 O 3.161576 2.749257 3.246528 3.238322 3.783957 12 H 2.252191 1.805985 3.820221 2.398134 3.154226 13 H 3.667736 3.192833 4.073832 2.938371 3.271841 14 O 3.165900 2.780119 4.461768 3.121479 3.708878 15 H 3.894157 3.354331 2.167901 2.910843 3.031713 16 H 5.352294 4.762937 2.410904 3.784484 3.448091 17 O 4.426121 3.823857 1.650823 2.881393 2.667084 18 H 5.136933 4.536664 6.526708 5.532585 6.194216 19 H 3.843991 3.291269 5.270449 4.094670 4.755331 20 O 4.211801 3.591683 5.660004 4.614850 5.315830 21 H 5.238425 4.611297 5.688209 5.577722 6.172694 22 H 3.961596 3.448570 5.376405 4.823653 5.607337 23 O 4.609683 4.112175 5.569350 5.285085 5.978365 24 H 5.087200 4.379982 3.452131 3.291506 2.989330 25 H 4.154852 3.631525 2.626784 2.233101 1.844938 26 O 4.645716 4.073432 3.487129 2.992460 2.767105 6 7 8 9 10 6 H 0.000000 7 H 1.495496 0.000000 8 O 0.974399 1.045304 0.000000 9 H 2.731961 3.781871 3.021535 0.000000 10 H 2.329084 3.683794 3.068786 1.547380 0.000000 11 O 3.014317 4.274036 3.564373 1.013121 0.976447 12 H 2.637891 3.036344 3.387612 4.590617 3.457843 13 H 4.083235 4.189960 4.741891 5.777775 4.666024 14 O 3.409812 3.451485 4.019559 5.476363 4.405625 15 H 4.113642 5.238798 4.755624 2.316018 1.976316 16 H 5.630408 6.590579 6.247746 3.845514 3.637365 17 O 4.774783 5.779589 5.451205 3.265505 2.807975 18 H 3.579667 2.274064 3.315612 5.707620 5.501260 19 H 3.014197 2.376425 3.247830 5.286909 4.628156 20 O 2.764496 1.682421 2.689944 4.962815 4.617780 21 H 3.462451 3.674253 3.113094 2.204288 3.558519 22 H 1.960827 2.285423 1.509977 2.069527 2.869048 23 O 2.897785 3.349841 2.572746 1.775538 3.071123 24 H 5.354859 5.520578 5.990022 6.079031 5.175133 25 H 5.015949 5.527039 5.819808 5.729997 4.541948 26 O 5.219547 5.468929 5.928660 6.216688 5.127145 11 12 13 14 15 11 O 0.000000 12 H 4.393564 0.000000 13 H 5.535113 1.573698 0.000000 14 O 5.323222 0.974139 1.007698 0.000000 15 H 1.596407 4.706144 5.460467 5.541918 0.000000 16 H 3.268861 5.795323 6.165489 6.491563 1.701627 17 O 2.615643 4.875416 5.330625 5.602271 1.053647 18 H 6.139381 3.572693 3.917373 3.354718 6.719583 19 H 5.436599 1.930860 2.268979 1.613610 5.868614 20 O 5.308407 2.689208 3.239802 2.623152 5.886311 21 H 3.196092 5.631691 6.694825 6.328373 4.110249 22 H 2.932303 4.430425 5.697466 5.148478 4.180726 23 O 2.776252 5.292480 6.520083 6.057985 4.001169 24 H 5.776547 3.465668 2.384230 3.290103 5.079263 25 H 5.227815 2.945710 2.146197 2.989015 4.561584 26 O 5.841360 2.988863 1.754653 2.737046 5.271157 16 17 18 19 20 16 H 0.000000 17 O 0.945736 0.000000 18 H 7.738916 6.971179 0.000000 19 H 6.892333 6.042910 1.742604 0.000000 20 O 6.965187 6.158345 0.948716 1.071631 0.000000 21 H 5.234562 4.831709 5.293937 5.568182 4.857125 22 H 5.621421 4.973351 4.310440 4.413356 3.762327 23 O 5.360614 4.853678 5.277375 5.398844 4.753557 24 H 5.106615 4.526244 5.154955 3.960509 4.587533 25 H 4.770833 4.079711 5.625966 4.130614 4.885896 26 O 5.483630 4.808743 5.176341 3.749550 4.548918 21 22 23 24 25 21 H 0.000000 22 H 1.659978 0.000000 23 O 0.958414 1.076654 0.000000 24 H 6.914023 6.452980 7.011013 0.000000 25 H 6.991300 6.352925 6.908638 1.470432 0.000000 26 O 7.229799 6.566019 7.203163 0.961144 0.975143 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009170 -0.088825 2.229823 2 8 0 -0.013537 -0.066880 1.267492 3 1 0 -1.164463 2.537369 -0.004943 4 1 0 -1.246746 1.206591 0.810494 5 8 0 -1.842581 1.907744 0.468366 6 1 0 1.281870 -1.229190 0.718823 7 1 0 1.237496 -2.471803 -0.112111 8 8 0 1.936342 -1.859251 0.366484 9 1 0 2.551740 1.073238 -0.022706 10 1 0 1.239156 1.098210 0.796369 11 8 0 1.935844 1.703399 0.477276 12 1 0 -1.353985 -1.189141 0.814381 13 1 0 -2.753378 -1.212497 0.094880 14 8 0 -2.077670 -1.792370 0.566706 15 1 0 0.978920 2.758976 -0.242842 16 1 0 0.326170 3.952917 -1.264584 17 8 0 0.159238 3.168920 -0.762688 18 1 0 -0.161122 -3.770183 -1.348819 19 1 0 -1.115180 -2.722537 -0.334482 20 8 0 -0.198608 -2.978682 -0.827107 21 1 0 3.639194 -0.089952 -1.546950 22 1 0 2.922847 -0.941615 -0.315266 23 8 0 3.650396 -0.198842 -0.594808 24 1 0 -3.260887 0.338110 -1.643684 25 1 0 -3.168873 0.860821 -0.272379 26 8 0 -3.544665 0.102151 -0.756221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7495647 0.6171351 0.3858137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 569.2600352368 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.733723372 A.U. after 9 cycles Convg = 0.8881D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030369 -0.000008706 0.001157582 2 8 -0.001671148 -0.000729332 0.002227546 3 1 -0.010308593 -0.038227487 -0.015355909 4 1 -0.007804989 0.001660377 -0.003673007 5 8 0.016243730 0.027746241 0.016958915 6 1 0.020186883 -0.002001814 -0.012904813 7 1 0.009055640 0.035814775 -0.013904928 8 8 -0.021413959 -0.035296147 0.022695742 9 1 0.021154485 -0.001546019 -0.012089733 10 1 -0.003936007 -0.018080579 -0.008643636 11 8 -0.011871234 0.017796403 0.015380339 12 1 0.008359488 0.019068654 -0.008788051 13 1 -0.020568798 0.013246305 -0.009630542 14 8 0.004088501 -0.025003232 0.017188290 15 1 0.014547815 -0.009343592 0.022577659 16 1 0.004581245 0.013930179 0.001641519 17 8 -0.022219309 0.001946378 -0.019599675 18 1 -0.003796070 -0.014915014 0.001714622 19 1 -0.019914673 0.023339704 0.017454760 20 8 0.024910878 -0.011136756 -0.018014450 21 1 -0.002417909 -0.004224715 0.001986330 22 1 0.006690978 0.027908090 0.010239581 23 8 -0.007093969 -0.023561425 -0.008895653 24 1 -0.006448480 -0.002967676 0.004008340 25 1 0.001848509 0.010835088 -0.011713559 26 8 0.007827356 -0.006249698 0.007982731 ------------------------------------------------------------------- Cartesian Forces: Max 0.038227487 RMS 0.015193626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034362270 RMS 0.007902726 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.00328 0.00492 0.00495 0.00514 0.00592 Eigenvalues --- 0.00689 0.00694 0.00748 0.00793 0.00804 Eigenvalues --- 0.00847 0.00954 0.01393 0.01533 0.01603 Eigenvalues --- 0.03060 0.04098 0.04727 0.05077 0.05461 Eigenvalues --- 0.06088 0.06522 0.06609 0.07087 0.07677 Eigenvalues --- 0.08390 0.08694 0.09196 0.09477 0.09581 Eigenvalues --- 0.09859 0.10496 0.10704 0.11082 0.11625 Eigenvalues --- 0.12197 0.12438 0.14179 0.14667 0.14835 Eigenvalues --- 0.15015 0.15241 0.15547 0.16107 0.17036 Eigenvalues --- 0.17460 0.17691 0.18456 0.19158 0.20135 Eigenvalues --- 0.20553 0.21099 0.22348 0.23105 0.24136 Eigenvalues --- 0.41926 0.42392 0.42681 0.43760 0.45778 Eigenvalues --- 0.47490 0.48196 0.50036 0.51053 0.53325 Eigenvalues --- 0.53577 0.53930 0.54472 0.55258 0.55356 Eigenvalues --- 0.55435 0.565481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.29284525D-02. Quartic linear search produced a step of 0.22064. Iteration 1 RMS(Cart)= 0.06353508 RMS(Int)= 0.00860076 Iteration 2 RMS(Cart)= 0.00465022 RMS(Int)= 0.00144904 Iteration 3 RMS(Cart)= 0.00001981 RMS(Int)= 0.00074608 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00074608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81952 -0.00116 0.00033 -0.00176 -0.00142 1.81810 R2 3.45948 -0.00522 0.01010 -0.00675 0.00344 3.46291 R3 3.44847 -0.00985 0.00434 -0.03881 -0.03514 3.41333 R4 3.35320 -0.00819 0.00075 -0.02840 -0.02738 3.32582 R5 3.41282 -0.00911 0.00201 -0.03452 -0.03203 3.38079 R6 1.96413 -0.03325 -0.00545 -0.07320 -0.07868 1.88544 R7 3.11960 0.00930 0.03541 0.05136 0.08673 3.20633 R8 1.85510 0.00382 -0.00328 0.01033 0.00713 1.86223 R9 3.48643 -0.00274 0.02218 0.00484 0.02686 3.51329 R10 1.84135 0.01288 -0.00754 0.02840 0.02022 1.86157 R11 1.97534 -0.03222 -0.00422 -0.07135 -0.07589 1.89945 R12 3.17931 0.00660 0.03577 0.04131 0.07697 3.25628 R13 2.85344 0.00390 0.01406 0.02712 0.04103 2.89448 R14 1.91452 -0.01918 -0.00113 -0.03933 -0.04037 1.87415 R15 3.35528 0.00457 0.02862 0.04730 0.07603 3.43131 R16 1.84522 0.01215 -0.00642 0.02709 0.02091 1.86613 R17 3.01677 -0.00152 0.00976 -0.00154 0.00813 3.02490 R18 1.84086 0.01314 -0.00852 0.02668 0.01864 1.85950 R19 1.90427 -0.01947 0.00122 -0.03602 -0.03477 1.86950 R20 3.31581 0.00625 0.02514 0.05728 0.08243 3.39824 R21 3.04928 -0.00126 0.02227 0.00727 0.02998 3.07926 R22 1.99110 -0.02673 0.00229 -0.04949 -0.04731 1.94379 R23 1.78718 0.01118 -0.00240 0.01908 0.01668 1.80387 R24 1.79281 0.00829 -0.00395 0.01113 0.00718 1.79999 R25 2.02509 -0.03436 -0.00375 -0.08262 -0.08609 1.93899 R26 1.81114 0.00150 -0.00126 0.00158 0.00032 1.81146 R27 2.03458 -0.02602 0.00118 -0.05630 -0.05530 1.97928 R28 1.81630 0.00200 0.00049 0.00392 0.00441 1.82071 R29 1.84275 0.01294 -0.00885 0.01551 0.00647 1.84923 A1 1.85588 0.00163 -0.00224 0.00393 0.00190 1.85778 A2 1.84341 0.00210 -0.00246 0.00426 0.00232 1.84572 A3 1.83763 0.00241 -0.00354 0.00458 0.00090 1.83853 A4 1.82771 0.00298 -0.00329 0.00572 0.00274 1.83045 A5 2.57962 -0.00372 0.00431 -0.00836 -0.00485 2.57478 A6 1.52332 -0.00350 0.00162 -0.00685 -0.00503 1.51829 A7 1.44008 0.00226 0.00093 0.01121 0.01201 1.45209 A8 1.40731 0.00125 -0.00169 0.00074 -0.00138 1.40592 A9 1.62648 -0.00472 0.00522 -0.01456 -0.00960 1.61688 A10 2.61672 -0.00531 0.00678 -0.00966 -0.00310 2.61362 A11 2.87215 -0.00187 0.00803 0.00479 0.01314 2.88530 A12 3.02081 -0.00240 -0.00172 -0.00543 -0.00848 3.01233 A13 1.76744 0.00277 -0.00063 0.00719 0.00601 1.77345 A14 2.25227 -0.00282 0.00157 -0.01106 -0.00901 2.24326 A15 1.74260 -0.00341 -0.00803 -0.01800 -0.02646 1.71614 A16 3.06901 -0.00801 -0.00003 -0.02841 -0.02936 3.03965 A17 2.79876 -0.00013 0.01820 0.01265 0.03007 2.82883 A18 1.66637 0.00565 -0.00427 0.03130 0.02658 1.69295 A19 1.78147 -0.00361 0.00624 0.00205 0.00830 1.78977 A20 2.19714 -0.00141 -0.00246 -0.01557 -0.01794 2.17920 A21 2.94537 0.00281 0.01610 0.01784 0.03413 2.97950 A22 3.06969 -0.00864 0.00045 -0.02021 -0.02072 3.04898 A23 1.78187 -0.00054 -0.00129 -0.00150 -0.00330 1.77857 A24 2.15684 -0.00167 -0.00162 -0.01559 -0.01706 2.13978 A25 1.70070 -0.00263 0.00191 -0.00137 0.00044 1.70114 A26 3.13754 -0.00230 0.00176 -0.00593 -0.00632 3.13123 A27 2.86012 0.00278 0.01146 0.01978 0.03186 2.89199 A28 1.83470 0.00000 -0.00116 -0.00997 -0.01214 1.82256 A29 1.62666 -0.00239 -0.00640 0.00324 -0.00250 1.62416 A30 2.06030 -0.00177 0.00488 -0.00267 0.00298 2.06328 A31 2.81189 0.00194 0.01516 0.02802 0.04284 2.85473 A32 1.82191 0.00707 -0.01677 -0.00495 -0.02229 1.79962 A33 2.34938 0.00487 0.00607 0.03470 0.04023 2.38960 A34 2.03426 -0.01107 0.01071 -0.04677 -0.03578 1.99848 A35 2.70146 0.00425 0.03035 0.04497 0.07616 2.77762 A36 2.03905 0.00807 0.02449 0.07107 0.09472 2.13377 A37 2.05184 0.00579 -0.03309 -0.03431 -0.06789 1.98396 A38 2.07831 -0.01346 0.01298 -0.06111 -0.04745 2.03086 A39 2.93129 0.00293 0.00616 0.01110 0.01692 2.94821 A40 1.80439 -0.00008 0.02086 0.03167 0.05215 1.85654 A41 1.56327 0.00496 -0.01496 -0.00572 -0.02175 1.54152 A42 1.90543 -0.00654 0.00530 -0.03457 -0.02854 1.87689 A43 2.73314 0.00135 0.03757 0.04923 0.08684 2.81998 A44 2.09285 -0.00549 -0.01217 -0.03722 -0.04965 2.04320 A45 1.74005 0.00034 -0.02394 -0.02761 -0.05337 1.68668 A46 1.72476 0.00520 -0.00933 0.05579 0.04463 1.76939 D1 2.61106 -0.00046 -0.00317 -0.00941 -0.01248 2.59858 D2 -0.40360 -0.00106 0.00364 -0.00779 -0.00399 -0.40758 D3 0.77604 -0.00201 0.00011 -0.01231 -0.01200 0.76404 D4 -1.87076 0.00315 -0.00621 -0.00067 -0.00646 -1.87722 D5 2.67225 -0.00089 -0.00044 -0.01051 -0.01123 2.66102 D6 -0.59582 -0.00030 -0.00723 -0.01213 -0.01970 -0.61553 D7 -1.80665 0.00172 -0.00433 -0.00598 -0.01088 -1.81753 D8 0.81784 -0.00285 0.00170 -0.01262 -0.01146 0.80638 D9 2.64473 0.00056 0.00039 0.00614 0.00663 2.65135 D10 -1.78502 0.00138 -0.00159 0.00850 0.00726 -1.77775 D11 0.83383 -0.00168 0.00305 0.00200 0.00464 0.83847 D12 -0.56377 0.00326 -0.00127 0.02599 0.02525 -0.53852 D13 2.63245 0.00088 0.00040 0.00907 0.00981 2.64226 D14 0.79993 -0.00115 0.00228 0.00272 0.00512 0.80505 D15 -1.78210 0.00211 -0.00105 0.01006 0.00979 -1.77231 D16 -0.44242 -0.00180 0.00206 -0.01071 -0.00874 -0.45116 D17 0.38656 0.00054 0.00009 0.01205 0.01200 0.39857 D18 -1.58056 0.00422 0.01111 0.03652 0.04797 -1.53260 D19 -0.72892 0.00202 0.01386 0.02935 0.04264 -0.68629 D20 2.86062 0.00241 0.01275 0.09156 0.10530 2.96592 D21 -0.58701 0.00137 -0.00097 -0.00541 -0.00628 -0.59329 D22 1.74042 -0.00207 -0.00321 -0.02245 -0.02495 1.71547 D23 1.30397 -0.00165 0.00273 0.01477 0.01841 1.32237 D24 -0.67405 -0.00072 0.01052 0.02795 0.03953 -0.63452 D25 -0.61742 -0.00085 -0.00383 -0.01278 -0.01767 -0.63509 D26 1.62556 -0.00143 -0.00605 -0.01780 -0.02460 1.60096 D27 0.34660 0.00278 0.00647 0.02560 0.03173 0.37833 D28 -1.55909 0.00340 0.00276 0.00345 0.00666 -1.55243 D29 2.87273 0.00535 0.00703 0.10001 0.10922 2.98196 D30 -0.76729 0.00222 0.02106 0.03324 0.05274 -0.71455 D31 1.04284 -0.00378 0.00275 -0.01814 -0.01574 1.02710 D32 2.89241 0.00005 0.00125 0.01774 0.01768 2.91009 D33 -1.00157 -0.00060 -0.00230 -0.00839 -0.01072 -1.01230 D34 -2.87838 0.00390 -0.00304 0.00127 -0.00156 -2.87994 D35 2.93081 -0.00236 -0.01000 -0.05231 -0.06303 2.86778 D36 1.01755 0.00315 -0.01424 -0.01768 -0.03114 0.98640 D37 -0.61990 0.00311 0.00076 0.02510 0.02617 -0.59372 D38 1.59243 0.00018 -0.00069 0.00740 0.00702 1.59945 D39 1.37744 -0.00434 0.00212 -0.01022 -0.00768 1.36977 D40 -0.54062 -0.00104 0.00291 -0.00140 0.00245 -0.53818 D41 -0.58237 0.00134 0.00021 0.00894 0.00926 -0.57311 D42 1.51540 -0.00136 0.00286 0.00502 0.00894 1.52434 D43 0.29965 0.00199 -0.00051 0.01019 0.00943 0.30908 D44 -1.48219 0.00555 0.00588 0.01336 0.01859 -1.46361 D45 1.12683 0.00598 -0.01099 0.05126 0.04190 1.16873 D46 -0.72547 0.00138 0.02440 0.01480 0.03697 -0.68850 D47 -0.14340 -0.00080 -0.00097 -0.01465 -0.01366 -0.15707 D48 1.75927 -0.00262 -0.00473 -0.02496 -0.02848 1.73079 D49 0.81775 -0.00542 -0.01277 -0.04075 -0.05363 0.76412 D50 -2.67577 -0.00192 -0.01162 -0.06712 -0.07736 -2.75313 D51 0.55767 -0.00273 -0.02248 -0.03158 -0.05362 0.50405 D52 -3.09385 0.00053 -0.00541 -0.06108 -0.06413 3.12520 D53 -1.03272 -0.00069 0.01718 0.03495 0.05113 -0.98159 D54 -2.84841 -0.00186 -0.00023 0.00610 0.00547 -2.84294 D55 0.88356 -0.00224 -0.02225 -0.03187 -0.05269 0.83087 D56 -1.25585 0.00189 0.00415 -0.00131 0.00302 -1.25283 Item Value Threshold Converged? Maximum Force 0.034362 0.000450 NO RMS Force 0.007903 0.000300 NO Maximum Displacement 0.243674 0.001800 NO RMS Displacement 0.067268 0.001200 NO Predicted change in Energy=-1.306938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.040886 -0.061068 0.081094 2 8 0 0.041600 -0.035057 1.042839 3 1 0 2.846395 0.029460 2.376224 4 1 0 1.698881 -0.607083 1.575984 5 8 0 2.575621 -0.837193 1.962621 6 1 0 -1.548568 0.679630 1.515224 7 1 0 -2.695340 0.173142 2.321716 8 8 0 -2.407877 1.017575 1.858449 9 1 0 -0.005066 2.776127 2.255915 10 1 0 0.569145 1.590224 1.464243 11 8 0 0.816446 2.493465 1.777576 12 1 0 -0.453625 -1.678550 1.547150 13 1 0 0.055060 -2.916446 2.347672 14 8 0 -0.720648 -2.581419 1.833142 15 1 0 2.162867 2.087121 2.541976 16 1 0 3.523424 2.131724 3.506666 17 8 0 2.879317 1.575664 3.074097 18 1 0 -3.425125 -1.737379 3.524138 19 1 0 -2.013667 -2.032208 2.658769 20 8 0 -2.659580 -1.365706 3.096255 21 1 0 -1.586382 3.237829 3.831801 22 1 0 -1.996757 2.310103 2.570087 23 8 0 -1.645357 3.248459 2.875090 24 1 0 1.578102 -2.721199 4.186436 25 1 0 2.090530 -2.421412 2.806054 26 8 0 1.572457 -3.091027 3.296781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.962098 0.000000 3 H 3.625838 3.106276 0.000000 4 H 2.298212 1.832495 1.536997 0.000000 5 O 3.250753 2.812593 0.997734 0.985449 0.000000 6 H 2.265332 1.806256 4.525455 3.493601 4.416996 7 H 3.544316 3.028154 5.543865 4.524826 5.378918 8 O 3.212305 2.788045 5.371391 4.425468 5.318484 9 H 3.575141 3.062104 3.960995 3.848617 4.449949 10 H 2.217865 1.759949 2.907501 2.473246 3.188523 11 O 3.163097 2.744749 3.248137 3.229974 3.771236 12 H 2.238327 1.789035 3.807203 2.404611 3.171250 13 H 3.645650 3.163096 4.058414 2.937823 3.290104 14 O 3.162559 2.773006 4.453698 3.133410 3.731552 15 H 3.895312 3.354224 2.174546 2.899510 3.009589 16 H 5.354527 4.784191 2.481085 3.815437 3.478056 17 O 4.437753 3.843574 1.696719 2.898647 2.673853 18 H 5.165056 4.590526 6.615995 5.597170 6.265591 19 H 3.840702 3.289980 5.286824 4.121458 4.793146 20 O 4.252740 3.644656 5.725443 4.677918 5.382545 21 H 5.253430 4.597870 5.662317 5.537599 6.117344 22 H 3.996189 3.462248 5.356775 4.812064 5.584006 23 O 4.647882 4.121219 5.548572 5.266575 5.944898 24 H 5.127686 4.411168 3.528676 3.361329 3.080565 25 H 4.147008 3.605791 2.600550 2.226712 1.859151 26 O 4.676217 4.094231 3.493964 3.024418 2.804656 6 7 8 9 10 6 H 0.000000 7 H 1.490653 0.000000 8 O 0.985100 1.005145 0.000000 9 H 2.706717 3.743986 3.003995 0.000000 10 H 2.305751 3.660634 3.057121 1.537150 0.000000 11 O 2.992009 4.244128 3.546978 0.991760 0.987512 12 H 2.600180 3.008988 3.344413 4.532957 3.426049 13 H 4.024470 4.136536 4.667110 5.693630 4.621126 14 O 3.379492 3.424284 3.974939 5.421632 4.382038 15 H 4.100000 5.226280 4.743715 2.292704 1.987049 16 H 5.639107 6.626702 6.256060 3.798668 3.632146 17 O 4.779030 5.797408 5.453777 3.229581 2.815801 18 H 3.660483 2.372445 3.376253 5.803182 5.591986 19 H 2.979611 2.332778 3.177592 5.226553 4.606498 20 O 2.813789 1.723149 2.697322 4.990731 4.671793 21 H 3.451425 3.591998 3.081964 2.279724 3.600865 22 H 1.993000 2.261925 1.531691 2.069473 2.885303 23 O 2.908176 3.296401 2.567458 1.815773 3.105520 24 H 5.336392 5.487869 5.940201 6.037708 5.197759 25 H 4.952347 5.465423 5.741102 5.631037 4.495363 26 O 5.208896 5.460737 5.898514 6.164047 5.126299 11 12 13 14 15 11 O 0.000000 12 H 4.367137 0.000000 13 H 5.492891 1.559482 0.000000 14 O 5.302848 0.984005 0.989297 0.000000 15 H 1.600710 4.692119 5.432889 5.532845 0.000000 16 H 3.232390 5.845923 6.233525 6.559463 1.668453 17 O 2.603605 4.902038 5.355667 5.637469 1.028611 18 H 6.240308 3.569560 3.858233 3.299404 6.842301 19 H 5.409968 1.947949 2.271187 1.629475 5.867363 20 O 5.358626 2.713640 3.214723 2.613976 5.956948 21 H 3.247691 5.538371 6.540036 6.213516 4.128515 22 H 2.928448 4.397387 5.619273 5.108672 4.165691 23 O 2.799112 5.240141 6.416825 5.994016 3.995277 24 H 5.794432 3.490110 2.395586 3.292687 5.115284 25 H 5.180451 2.934179 2.144367 2.979074 4.516839 26 O 5.836616 3.026765 1.798271 2.767719 5.266074 16 17 18 19 20 16 H 0.000000 17 O 0.954565 0.000000 18 H 7.953150 7.136160 0.000000 19 H 6.979731 6.093483 1.681666 0.000000 20 O 7.115476 6.271486 0.952514 1.026072 0.000000 21 H 5.238253 4.824870 5.313034 5.415890 4.783860 22 H 5.601911 4.956766 4.396880 4.343249 3.771970 23 O 5.325625 4.828097 5.333612 5.297915 4.729491 24 H 5.272307 4.625310 5.141869 3.963494 4.580809 25 H 4.824427 4.082970 5.604105 4.125240 4.874657 26 O 5.579199 4.851338 5.182651 3.793210 4.574613 21 22 23 24 25 21 H 0.000000 22 H 1.618952 0.000000 23 O 0.958585 1.047389 0.000000 24 H 6.756459 6.380141 6.909930 0.000000 25 H 6.826334 6.256902 6.790365 1.502634 0.000000 26 O 7.093583 6.514567 7.121884 0.963479 0.978569 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007219 -0.067029 2.253639 2 8 0 -0.021664 -0.049315 1.291813 3 1 0 -1.107220 2.568130 0.019218 4 1 0 -1.214476 1.257521 0.814932 5 8 0 -1.782923 1.977892 0.455704 6 1 0 1.236460 -1.231498 0.760655 7 1 0 1.184941 -2.479162 -0.053425 8 8 0 1.868437 -1.888524 0.387366 9 1 0 2.535380 1.012592 -0.015995 10 1 0 1.251862 1.073228 0.827647 11 8 0 1.974346 1.655398 0.489602 12 1 0 -1.361209 -1.142545 0.832341 13 1 0 -2.730138 -1.151075 0.085386 14 8 0 -2.099415 -1.738423 0.571100 15 1 0 1.045877 2.742256 -0.230786 16 1 0 0.518944 4.019408 -1.166178 17 8 0 0.275175 3.206370 -0.729441 18 1 0 -0.336658 -3.887482 -1.206623 19 1 0 -1.123263 -2.708970 -0.300884 20 8 0 -0.275762 -3.040706 -0.774715 21 1 0 3.513534 -0.252153 -1.641043 22 1 0 2.869588 -1.000849 -0.358159 23 8 0 3.584183 -0.309190 -0.686768 24 1 0 -3.216340 0.340719 -1.724860 25 1 0 -3.085303 0.919544 -0.344389 26 8 0 -3.519223 0.184919 -0.823594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7321907 0.6263527 0.3864493 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 569.2405573343 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.751837654 A.U. after 9 cycles Convg = 0.9345D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000161 -0.000159119 0.000401520 2 8 -0.001334296 -0.000176648 0.002700954 3 1 -0.002611926 -0.017810923 -0.004000070 4 1 -0.004866863 0.000706573 -0.002751411 5 8 0.004395025 0.007771384 0.004854925 6 1 0.011945742 0.000357328 -0.008824626 7 1 0.002153864 0.019075706 -0.003899031 8 8 -0.008349953 -0.022188040 0.007724910 9 1 0.010876407 0.003413868 -0.004986449 10 1 -0.001538940 -0.009984626 -0.005827688 11 8 -0.006602954 0.005330241 0.005375396 12 1 0.005475554 0.011176624 -0.007052721 13 1 -0.011125873 0.006243003 -0.004043318 14 8 0.001637248 -0.012002689 0.007728020 15 1 0.009563977 -0.002758409 0.015520379 16 1 -0.001552289 0.007550861 -0.003187428 17 8 -0.008462309 0.001592730 -0.006619760 18 1 -0.000376076 -0.011199284 -0.001373833 19 1 -0.011550936 0.007698892 0.009918139 20 8 0.010583481 0.000184384 -0.005274978 21 1 -0.001110347 -0.002761964 0.001529124 22 1 0.003522664 0.020194872 0.008189170 23 8 -0.004709433 -0.014958773 -0.006080225 24 1 -0.003619464 -0.002199448 -0.000739483 25 1 0.001823156 0.008380601 -0.005917975 26 8 0.005834380 -0.003477146 0.006636458 ------------------------------------------------------------------- Cartesian Forces: Max 0.022188040 RMS 0.007825854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016480095 RMS 0.004090419 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.39D+00 RLast= 4.29D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00333 0.00496 0.00499 0.00519 0.00586 Eigenvalues --- 0.00671 0.00685 0.00717 0.00777 0.00807 Eigenvalues --- 0.00840 0.00930 0.01380 0.01546 0.01733 Eigenvalues --- 0.02723 0.04123 0.04735 0.05174 0.05539 Eigenvalues --- 0.06064 0.06623 0.06766 0.07083 0.07601 Eigenvalues --- 0.08435 0.08694 0.09185 0.09376 0.09466 Eigenvalues --- 0.09841 0.10170 0.10481 0.11039 0.11380 Eigenvalues --- 0.12270 0.12439 0.13364 0.14143 0.14737 Eigenvalues --- 0.14863 0.15076 0.15417 0.16188 0.17196 Eigenvalues --- 0.17323 0.17850 0.18561 0.19055 0.20181 Eigenvalues --- 0.20585 0.21110 0.22206 0.23105 0.24121 Eigenvalues --- 0.33939 0.42300 0.42721 0.43057 0.45644 Eigenvalues --- 0.47553 0.48516 0.49685 0.50634 0.53336 Eigenvalues --- 0.53555 0.53736 0.54391 0.55258 0.55375 Eigenvalues --- 0.55553 0.557131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.11523868D-03. Quartic linear search produced a step of 0.99525. Iteration 1 RMS(Cart)= 0.05437199 RMS(Int)= 0.00870079 Iteration 2 RMS(Cart)= 0.00437262 RMS(Int)= 0.00284361 Iteration 3 RMS(Cart)= 0.00003917 RMS(Int)= 0.00269272 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00269272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81810 -0.00040 -0.00141 0.00045 -0.00097 1.81713 R2 3.46291 -0.00304 0.00342 -0.01984 -0.01689 3.44602 R3 3.41333 -0.00572 -0.03497 -0.03289 -0.06989 3.34344 R4 3.32582 -0.00421 -0.02725 -0.01841 -0.04426 3.28156 R5 3.38079 -0.00537 -0.03188 -0.02994 -0.06043 3.32036 R6 1.88544 -0.01077 -0.07831 0.01535 -0.06330 1.82214 R7 3.20633 0.00719 0.08632 0.03885 0.12501 3.33134 R8 1.86223 0.00264 0.00710 0.00288 0.00953 1.87176 R9 3.51329 -0.00389 0.02673 -0.04375 -0.01756 3.49572 R10 1.86157 0.00773 0.02013 0.00664 0.02491 1.88648 R11 1.89945 -0.01322 -0.07553 0.00428 -0.07200 1.82745 R12 3.25628 0.00497 0.07660 0.02961 0.10606 3.36234 R13 2.89448 0.00523 0.04084 0.04320 0.08323 2.97771 R14 1.87415 -0.00778 -0.04017 0.00348 -0.03630 1.83785 R15 3.43131 0.00272 0.07567 0.01514 0.09121 3.52252 R16 1.86613 0.00720 0.02081 0.00551 0.02759 1.89372 R17 3.02490 0.00063 0.00809 0.02462 0.03294 3.05784 R18 1.85950 0.00842 0.01856 0.00938 0.02928 1.88878 R19 1.86950 -0.00850 -0.03461 0.00094 -0.03346 1.83604 R20 3.39824 0.00439 0.08203 0.02782 0.10999 3.50823 R21 3.07926 0.00103 0.02984 0.02498 0.05592 3.13518 R22 1.94379 -0.01508 -0.04709 -0.00916 -0.05622 1.88758 R23 1.80387 0.00191 0.01660 -0.01371 0.00289 1.80676 R24 1.79999 0.00405 0.00714 0.00089 0.00803 1.80802 R25 1.93899 -0.01513 -0.08569 0.00100 -0.08393 1.85506 R26 1.81146 0.00149 0.00032 0.00280 0.00312 1.81459 R27 1.97928 -0.01648 -0.05504 -0.01892 -0.07482 1.90446 R28 1.82071 -0.00155 0.00439 -0.00855 -0.00416 1.81655 R29 1.84923 0.00649 0.00644 0.00176 0.00765 1.85688 A1 1.85778 0.00067 0.00189 0.00003 0.00222 1.86001 A2 1.84572 0.00091 0.00231 0.00146 0.00449 1.85021 A3 1.83853 0.00126 0.00089 0.00620 0.00653 1.84506 A4 1.83045 0.00148 0.00272 0.00305 0.00585 1.83630 A5 2.57478 -0.00153 -0.00482 -0.00003 -0.00591 2.56887 A6 1.51829 -0.00168 -0.00500 -0.00144 -0.00648 1.51181 A7 1.45209 0.00116 0.01195 0.00098 0.01353 1.46562 A8 1.40592 0.00086 -0.00138 0.00835 0.00709 1.41302 A9 1.61688 -0.00259 -0.00955 -0.01342 -0.02401 1.59287 A10 2.61362 -0.00272 -0.00308 -0.00914 -0.01194 2.60169 A11 2.88530 -0.00255 0.01308 -0.01579 -0.00117 2.88413 A12 3.01233 -0.00121 -0.00844 -0.00378 -0.01372 2.99861 A13 1.77345 0.00190 0.00598 0.01266 0.01767 1.79112 A14 2.24326 -0.00261 -0.00896 -0.01654 -0.02481 2.21845 A15 1.71614 -0.00100 -0.02633 0.01121 -0.01494 1.70120 A16 3.03965 -0.00488 -0.02922 -0.01458 -0.04437 2.99528 A17 2.82883 -0.00156 0.02993 -0.01443 0.01559 2.84442 A18 1.69295 0.00496 0.02646 0.03652 0.06218 1.75513 A19 1.78977 -0.00140 0.00827 0.00717 0.01716 1.80694 A20 2.17920 -0.00187 -0.01786 -0.00871 -0.02731 2.15189 A21 2.97950 0.00070 0.03397 -0.00346 0.03094 3.01044 A22 3.04898 -0.00542 -0.02062 -0.01219 -0.03434 3.01464 A23 1.77857 0.00039 -0.00328 0.01257 0.00885 1.78742 A24 2.13978 -0.00217 -0.01698 -0.01536 -0.03185 2.10793 A25 1.70114 -0.00029 0.00044 0.00635 0.00706 1.70820 A26 3.13123 -0.00232 -0.00629 -0.00748 -0.01789 3.11334 A27 2.89199 0.00170 0.03171 -0.00015 0.03397 2.92596 A28 1.82256 0.00002 -0.01208 0.00750 -0.00679 1.81577 A29 1.62416 0.00032 -0.00249 0.02055 0.02009 1.64425 A30 2.06328 -0.00157 0.00297 -0.00986 -0.00662 2.05666 A31 2.85473 0.00135 0.04264 0.00386 0.04660 2.90133 A32 1.79962 0.00261 -0.02218 -0.02322 -0.04691 1.75270 A33 2.38960 0.00502 0.04004 0.02574 0.05880 2.44840 A34 1.99848 -0.00775 -0.03561 -0.04410 -0.07980 1.91868 A35 2.77762 0.00163 0.07579 0.00025 0.07766 2.85528 A36 2.13377 0.00740 0.09427 0.03444 0.11663 2.25040 A37 1.98396 0.00147 -0.06756 -0.04349 -0.11278 1.87118 A38 2.03086 -0.00961 -0.04722 -0.05749 -0.10432 1.92654 A39 2.94821 0.00183 0.01684 0.00297 0.01910 2.96731 A40 1.85654 -0.00005 0.05190 -0.00014 0.05095 1.90749 A41 1.54152 0.00242 -0.02165 -0.01050 -0.03334 1.50818 A42 1.87689 -0.00359 -0.02840 -0.00832 -0.03548 1.84141 A43 2.81998 0.00112 0.08642 0.01077 0.09680 2.91678 A44 2.04320 -0.00315 -0.04941 -0.01326 -0.06102 1.98219 A45 1.68668 -0.00022 -0.05312 -0.01351 -0.06791 1.61876 A46 1.76939 0.00251 0.04441 -0.00584 0.03604 1.80543 D1 2.59858 -0.00014 -0.01242 0.01700 0.00454 2.60312 D2 -0.40758 -0.00092 -0.00397 -0.00326 -0.00761 -0.41519 D3 0.76404 -0.00099 -0.01194 0.01095 -0.00043 0.76361 D4 -1.87722 0.00169 -0.00643 0.02045 0.01430 -1.86292 D5 2.66102 -0.00056 -0.01118 0.01036 -0.00141 2.65961 D6 -0.61553 0.00021 -0.01961 0.03049 0.01061 -0.60491 D7 -1.81753 0.00088 -0.01083 0.01878 0.00676 -1.81077 D8 0.80638 -0.00144 -0.01140 0.01111 -0.00071 0.80567 D9 2.65135 0.00027 0.00660 -0.01534 -0.00858 2.64277 D10 -1.77775 0.00054 0.00723 -0.01553 -0.00790 -1.78565 D11 0.83847 -0.00075 0.00462 -0.01823 -0.01436 0.82410 D12 -0.53852 0.00164 0.02513 -0.01021 0.01569 -0.52283 D13 2.64226 0.00031 0.00976 -0.01300 -0.00272 2.63953 D14 0.80505 -0.00058 0.00510 -0.01312 -0.00813 0.79691 D15 -1.77231 0.00070 0.00975 -0.01501 -0.00436 -1.77667 D16 -0.45116 -0.00105 -0.00870 -0.01815 -0.02695 -0.47811 D17 0.39857 0.00092 0.01195 0.02199 0.03540 0.43396 D18 -1.53260 0.00189 0.04774 0.00336 0.05254 -1.48006 D19 -0.68629 0.00021 0.04243 -0.05182 -0.01066 -0.69694 D20 2.96592 0.00312 0.10480 0.07064 0.18023 -3.13704 D21 -0.59329 0.00102 -0.00625 0.01488 0.00860 -0.58469 D22 1.71547 -0.00151 -0.02483 0.00631 -0.01792 1.69755 D23 1.32237 0.00005 0.01832 -0.02295 -0.00299 1.31938 D24 -0.63452 -0.00037 0.03935 -0.04258 -0.00194 -0.63646 D25 -0.63509 -0.00005 -0.01759 0.01213 -0.00774 -0.64283 D26 1.60096 -0.00065 -0.02448 0.01897 -0.00527 1.59570 D27 0.37833 0.00247 0.03158 0.02914 0.06401 0.44234 D28 -1.55243 0.00107 0.00663 -0.00548 0.00462 -1.54781 D29 2.98196 0.00484 0.10871 0.08871 0.20722 -3.09401 D30 -0.71455 0.00022 0.05249 -0.05664 -0.00624 -0.72079 D31 1.02710 -0.00295 -0.01566 -0.03963 -0.05558 0.97152 D32 2.91009 0.00154 0.01760 0.00970 0.02590 2.93599 D33 -1.01230 0.00004 -0.01067 0.00580 -0.00503 -1.01733 D34 -2.87994 0.00102 -0.00155 -0.00501 -0.00692 -2.88685 D35 2.86778 -0.00175 -0.06273 0.01996 -0.04397 2.82381 D36 0.98640 0.00127 -0.03099 0.03179 0.00168 0.98809 D37 -0.59372 0.00195 0.02605 -0.00661 0.01954 -0.57418 D38 1.59945 -0.00034 0.00699 -0.01685 -0.00925 1.59020 D39 1.36977 -0.00121 -0.00764 0.01238 0.00780 1.37757 D40 -0.53818 -0.00070 0.00244 -0.00225 0.00346 -0.53472 D41 -0.57311 0.00042 0.00922 -0.01780 -0.00822 -0.58133 D42 1.52434 -0.00112 0.00890 -0.01986 -0.01007 1.51427 D43 0.30908 0.00155 0.00938 0.02429 0.03417 0.34325 D44 -1.46361 0.00174 0.01850 -0.00108 0.01674 -1.44686 D45 1.16873 0.00273 0.04170 -0.00674 0.03756 1.20629 D46 -0.68850 0.00081 0.03680 0.01127 0.04552 -0.64298 D47 -0.15707 -0.00065 -0.01360 -0.00762 -0.01554 -0.17261 D48 1.73079 -0.00080 -0.02834 0.01074 -0.01333 1.71746 D49 0.76412 -0.00265 -0.05338 0.02876 -0.02759 0.73653 D50 -2.75313 -0.00118 -0.07699 -0.03867 -0.10604 -2.85917 D51 0.50405 -0.00140 -0.05336 0.03585 -0.02303 0.48103 D52 3.12520 -0.00026 -0.06383 -0.06976 -0.11722 3.00798 D53 -0.98159 -0.00004 0.05088 -0.00486 0.04547 -0.93612 D54 -2.84294 -0.00054 0.00544 -0.00081 0.00382 -2.83912 D55 0.83087 -0.00130 -0.05244 0.00990 -0.04176 0.78911 D56 -1.25283 0.00144 0.00300 0.02926 0.03428 -1.21855 Item Value Threshold Converged? Maximum Force 0.016480 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.257425 0.001800 NO RMS Displacement 0.055762 0.001200 NO Predicted change in Energy=-1.057446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.056183 -0.071800 0.047904 2 8 0 0.056442 -0.035083 1.008787 3 1 0 2.841473 0.001112 2.359512 4 1 0 1.700370 -0.608817 1.550718 5 8 0 2.576313 -0.833078 1.955075 6 1 0 -1.498935 0.670543 1.470549 7 1 0 -2.661016 0.195614 2.312962 8 8 0 -2.361860 0.993129 1.855081 9 1 0 0.026264 2.741114 2.232805 10 1 0 0.593415 1.564794 1.418162 11 8 0 0.833650 2.475636 1.760046 12 1 0 -0.467365 -1.628807 1.531201 13 1 0 0.017463 -2.855784 2.351869 14 8 0 -0.750275 -2.532146 1.852046 15 1 0 2.170598 2.061977 2.572346 16 1 0 3.505301 2.239441 3.438406 17 8 0 2.879592 1.599331 3.102450 18 1 0 -3.448348 -1.873603 3.461644 19 1 0 -2.047075 -1.955540 2.711313 20 8 0 -2.693666 -1.368784 3.159964 21 1 0 -1.611975 3.153663 3.883667 22 1 0 -1.958939 2.320245 2.602987 23 8 0 -1.636831 3.218902 2.925970 24 1 0 1.537069 -2.741530 4.216150 25 1 0 2.050751 -2.378235 2.825848 26 8 0 1.584139 -3.087525 3.320537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961585 0.000000 3 H 3.620316 3.095507 0.000000 4 H 2.291329 1.823556 1.525869 0.000000 5 O 3.250830 2.807491 0.964237 0.990491 0.000000 6 H 2.234588 1.769274 4.480796 3.446555 4.370730 7 H 3.547558 3.023023 5.506122 4.499979 5.349383 8 O 3.201078 2.760728 5.321017 4.377280 5.265984 9 H 3.561905 3.034204 3.930530 3.806561 4.399401 10 H 2.201060 1.736529 2.895688 2.442848 3.157523 11 O 3.166278 2.733523 3.242528 3.210743 3.744663 12 H 2.213265 1.757056 3.780363 2.395795 3.174401 13 H 3.613907 3.124379 4.017081 2.919397 3.285802 14 O 3.155725 2.756302 4.424429 3.129801 3.736794 15 H 3.923845 3.363336 2.177737 2.897927 2.987804 16 H 5.360387 4.792821 2.571925 3.864416 3.536052 17 O 4.482696 3.876197 1.762870 2.945225 2.706485 18 H 5.213622 4.656202 6.655156 5.635656 6.296744 19 H 3.881484 3.318363 5.277325 4.147769 4.817420 20 O 4.350719 3.737568 5.758047 4.740756 5.432441 21 H 5.281992 4.606154 5.665230 5.529063 6.095517 22 H 4.038693 3.485800 5.336817 4.803875 5.561631 23 O 4.688099 4.138983 5.543487 5.261146 5.925517 24 H 5.166697 4.450201 3.559587 3.417551 3.136029 25 H 4.124914 3.573422 2.550294 2.208973 1.849857 26 O 4.705250 4.122554 3.470466 3.047911 2.816279 6 7 8 9 10 6 H 0.000000 7 H 1.511836 0.000000 8 O 0.998282 0.967047 0.000000 9 H 2.682262 3.702360 2.983498 0.000000 10 H 2.276040 3.642340 3.041603 1.539166 0.000000 11 O 2.963634 4.209146 3.523939 0.972549 1.002113 12 H 2.520878 2.958339 3.250933 4.453327 3.367064 13 H 3.938422 4.060393 4.552154 5.598171 4.554672 14 O 3.311079 3.362149 3.876181 5.343712 4.333437 15 H 4.076214 5.186047 4.711696 2.274793 2.016640 16 H 5.601454 6.592975 6.203531 3.716026 3.607716 17 O 4.764163 5.769926 5.421829 3.193968 2.839828 18 H 3.773241 2.494197 3.461164 5.905809 5.686321 19 H 2.955717 2.272239 3.086563 5.156187 4.586631 20 O 2.905229 1.779275 2.718721 5.014868 4.737579 21 H 3.464363 3.509652 3.057024 2.362069 3.669736 22 H 2.053178 2.256343 1.575736 2.062812 2.913593 23 O 2.937925 3.250385 2.574205 1.864039 3.159676 24 H 5.328967 5.465607 5.892705 6.022920 5.221460 25 H 4.871566 5.393376 5.637342 5.536965 4.433158 26 O 5.201046 5.460362 5.862612 6.130511 5.122952 11 12 13 14 15 11 O 0.000000 12 H 4.311782 0.000000 13 H 5.425906 1.553714 0.000000 14 O 5.253110 0.999500 0.971590 0.000000 15 H 1.618140 4.654537 5.372986 5.491475 0.000000 16 H 3.163922 5.863689 6.269521 6.587451 1.600933 17 O 2.599200 4.908341 5.348196 5.639906 0.998862 18 H 6.336152 3.559888 3.769367 3.209998 6.917528 19 H 5.370178 1.998726 2.280780 1.659067 5.826536 20 O 5.401971 2.770722 3.195999 2.615498 5.981344 21 H 3.309164 5.451262 6.412092 6.099052 4.149602 22 H 2.921172 4.355288 5.546215 5.056726 4.137719 23 O 2.831095 5.178157 6.322032 5.917250 3.995002 24 H 5.809137 3.530561 2.407862 3.296176 5.116359 25 H 5.116379 2.928935 2.141721 2.969466 4.449057 26 O 5.826417 3.088406 1.856474 2.813255 5.236516 16 17 18 19 20 16 H 0.000000 17 O 0.956096 0.000000 18 H 8.079041 7.227248 0.000000 19 H 6.996815 6.087869 1.591627 0.000000 20 O 7.178023 6.314604 0.956765 0.981657 0.000000 21 H 5.217334 4.816682 5.368778 5.260008 4.705989 22 H 5.528325 4.917374 4.532548 4.278065 3.802496 23 O 5.259606 4.801274 5.431588 5.195116 4.713652 24 H 5.411921 4.678222 5.116343 3.965905 4.571551 25 H 4.879946 4.072409 5.558686 4.121162 4.862111 26 O 5.664038 4.867482 5.178750 3.852047 4.612968 21 22 23 24 25 21 H 0.000000 22 H 1.566880 0.000000 23 O 0.960239 1.007797 0.000000 24 H 6.691810 6.359711 6.874951 0.000000 25 H 6.718366 6.180857 6.703449 1.526038 0.000000 26 O 7.034536 6.504788 7.092345 0.961277 0.982617 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021006 -0.040805 2.297551 2 8 0 -0.025331 -0.027144 1.336073 3 1 0 -1.069485 2.575722 0.025730 4 1 0 -1.184390 1.290327 0.839877 5 8 0 -1.730919 2.022277 0.456956 6 1 0 1.183663 -1.213843 0.825771 7 1 0 1.136009 -2.469226 -0.015295 8 8 0 1.785281 -1.897585 0.416968 9 1 0 2.516318 0.966119 0.009482 10 1 0 1.247387 1.060763 0.875443 11 8 0 1.991700 1.619239 0.503510 12 1 0 -1.334356 -1.100631 0.865621 13 1 0 -2.685345 -1.101326 0.098252 14 8 0 -2.082454 -1.696089 0.574452 15 1 0 1.083437 2.710134 -0.273266 16 1 0 0.723074 4.016427 -1.125746 17 8 0 0.371779 3.199126 -0.775417 18 1 0 -0.542911 -3.962758 -1.097704 19 1 0 -1.104259 -2.689856 -0.324473 20 8 0 -0.339289 -3.075249 -0.803997 21 1 0 3.436024 -0.405569 -1.679298 22 1 0 2.840347 -1.034714 -0.373750 23 8 0 3.543993 -0.404590 -0.725149 24 1 0 -3.212248 0.353551 -1.746607 25 1 0 -3.008076 0.964996 -0.363408 26 8 0 -3.515283 0.270101 -0.838169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7219767 0.6315885 0.3891358 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 569.5568198311 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.762347954 A.U. after 9 cycles Convg = 0.9759D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000076855 -0.000313010 -0.000162982 2 8 -0.000571478 0.000178889 0.002004527 3 1 0.004450024 0.004882215 0.006687771 4 1 -0.000973142 0.000843465 -0.000891782 5 8 -0.007148213 -0.013547032 -0.007468193 6 1 0.001489399 0.000336682 -0.001846183 7 1 -0.004291705 -0.003774961 0.006807759 8 8 0.006246905 -0.000196022 -0.009770733 9 1 -0.000090368 0.006675274 0.001980262 10 1 0.000202061 0.000118698 -0.001104075 11 8 0.000214723 -0.007081223 -0.006009037 12 1 0.001580459 0.000399929 -0.003216829 13 1 -0.000417580 -0.000341765 0.002545342 14 8 -0.001758678 0.002964690 -0.003621020 15 1 -0.002534182 0.002755933 0.004676968 16 1 0.000101214 0.003572120 -0.002021744 17 8 0.004161220 -0.001650800 0.003358469 18 1 0.000391485 -0.004051656 -0.001993217 19 1 0.007823756 -0.007738464 -0.003572238 20 8 -0.011298264 0.008848851 0.010155631 21 1 0.000205117 -0.000467640 0.000235335 22 1 -0.002669609 0.004470000 0.000676147 23 8 0.000535087 -0.000005380 0.002608904 24 1 -0.001447883 0.000138854 -0.000420863 25 1 0.001892714 0.005572853 -0.000784295 26 8 0.003830085 -0.002590501 0.001146077 ------------------------------------------------------------------- Cartesian Forces: Max 0.013547032 RMS 0.004279656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012749489 RMS 0.002355920 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.94D-01 RLast= 5.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00341 0.00501 0.00509 0.00530 0.00584 Eigenvalues --- 0.00660 0.00672 0.00706 0.00795 0.00830 Eigenvalues --- 0.00844 0.00924 0.01355 0.01742 0.02255 Eigenvalues --- 0.02970 0.04240 0.04735 0.05111 0.05572 Eigenvalues --- 0.05966 0.06669 0.06769 0.06944 0.07590 Eigenvalues --- 0.08527 0.08766 0.09081 0.09213 0.09335 Eigenvalues --- 0.09758 0.09928 0.10342 0.10920 0.11299 Eigenvalues --- 0.12334 0.12443 0.13028 0.13415 0.14633 Eigenvalues --- 0.14807 0.14924 0.15391 0.16055 0.17275 Eigenvalues --- 0.17422 0.17993 0.18691 0.19353 0.20221 Eigenvalues --- 0.20560 0.21015 0.22238 0.23144 0.24140 Eigenvalues --- 0.41132 0.42654 0.42837 0.43456 0.46479 Eigenvalues --- 0.48338 0.48493 0.49600 0.52622 0.53373 Eigenvalues --- 0.53537 0.53665 0.55176 0.55267 0.55395 Eigenvalues --- 0.55564 0.565021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.63297920D-03. Quartic linear search produced a step of 0.18485. Iteration 1 RMS(Cart)= 0.07406643 RMS(Int)= 0.00508313 Iteration 2 RMS(Cart)= 0.00425252 RMS(Int)= 0.00159679 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00159442 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00159442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81713 0.00017 -0.00018 0.00030 0.00012 1.81725 R2 3.44602 -0.00056 -0.00312 -0.01486 -0.01866 3.42736 R3 3.34344 -0.00088 -0.01292 -0.03103 -0.04545 3.29799 R4 3.28156 0.00035 -0.00818 -0.02089 -0.02889 3.25268 R5 3.32036 -0.00111 -0.01117 -0.03365 -0.04481 3.27554 R6 1.82214 0.01211 -0.01170 0.01953 0.00792 1.83006 R7 3.33134 0.00377 0.02311 0.06537 0.08871 3.42005 R8 1.87176 0.00080 0.00176 -0.00022 0.00092 1.87268 R9 3.49572 -0.00444 -0.00325 -0.02332 -0.02675 3.46897 R10 1.88648 0.00103 0.00460 0.00067 0.00392 1.89040 R11 1.82745 0.01064 -0.01331 0.01721 0.00406 1.83151 R12 3.36234 0.00253 0.01961 0.05864 0.07876 3.44111 R13 2.97771 0.00504 0.01539 0.04928 0.06443 3.04214 R14 1.83785 0.00390 -0.00671 0.00519 -0.00114 1.83671 R15 3.52252 0.00101 0.01686 0.03954 0.05678 3.57930 R16 1.89372 0.00053 0.00510 -0.00095 0.00429 1.89801 R17 3.05784 0.00237 0.00609 0.02949 0.03588 3.09372 R18 1.88878 0.00071 0.00541 0.00016 0.00555 1.89433 R19 1.83604 0.00343 -0.00619 0.00472 -0.00117 1.83487 R20 3.50823 0.00222 0.02033 0.04903 0.06963 3.57786 R21 3.13518 0.00194 0.01034 0.03918 0.05034 3.18553 R22 1.88758 0.00268 -0.01039 0.00584 -0.00428 1.88329 R23 1.80676 0.00175 0.00053 0.00490 0.00544 1.81220 R24 1.80802 0.00120 0.00148 0.00221 0.00370 1.81172 R25 1.85506 0.01275 -0.01551 0.02343 0.00873 1.86379 R26 1.81459 0.00027 0.00058 0.00011 0.00069 1.81528 R27 1.90446 0.00147 -0.01383 0.00139 -0.01265 1.89181 R28 1.81655 -0.00027 -0.00077 0.00079 0.00002 1.81657 R29 1.85688 0.00092 0.00141 0.00212 0.00339 1.86027 A1 1.86001 -0.00040 0.00041 -0.00081 -0.00004 1.85997 A2 1.85021 -0.00024 0.00083 0.00125 0.00272 1.85293 A3 1.84506 -0.00009 0.00121 0.00045 0.00161 1.84666 A4 1.83630 -0.00033 0.00108 -0.00247 -0.00123 1.83507 A5 2.56887 0.00069 -0.00109 0.00011 -0.00202 2.56684 A6 1.51181 0.00044 -0.00120 0.00420 0.00264 1.51445 A7 1.46562 -0.00015 0.00250 0.00023 0.00319 1.46880 A8 1.41302 0.00016 0.00131 -0.00027 0.00115 1.41417 A9 1.59287 0.00011 -0.00444 -0.00324 -0.00849 1.58439 A10 2.60169 0.00042 -0.00221 0.00211 -0.00027 2.60142 A11 2.88413 -0.00169 -0.00022 0.00005 0.00055 2.88468 A12 2.99861 0.00083 -0.00254 0.00046 -0.00293 2.99569 A13 1.79112 0.00035 0.00327 0.01191 0.01510 1.80622 A14 2.21845 -0.00153 -0.00459 -0.01467 -0.01930 2.19915 A15 1.70120 0.00146 -0.00276 -0.00100 -0.00382 1.69738 A16 2.99528 0.00052 -0.00820 -0.00355 -0.01255 2.98273 A17 2.84442 -0.00135 0.00288 0.01232 0.01593 2.86035 A18 1.75513 0.00256 0.01149 0.02673 0.03799 1.79312 A19 1.80694 0.00065 0.00317 0.00800 0.01132 1.81825 A20 2.15189 -0.00196 -0.00505 -0.01527 -0.02027 2.13162 A21 3.01044 -0.00100 0.00572 0.00958 0.01565 3.02610 A22 3.01464 -0.00020 -0.00635 -0.00460 -0.01225 3.00239 A23 1.78742 0.00128 0.00164 0.00704 0.00814 1.79556 A24 2.10793 -0.00190 -0.00589 -0.01343 -0.01924 2.08868 A25 1.70820 0.00170 0.00131 0.01431 0.01604 1.72424 A26 3.11334 -0.00123 -0.00331 -0.00633 -0.01184 3.10150 A27 2.92596 0.00089 0.00628 0.00749 0.01512 2.94108 A28 1.81577 -0.00018 -0.00126 -0.00321 -0.00539 1.81038 A29 1.64425 0.00283 0.00371 0.02363 0.02745 1.67170 A30 2.05666 -0.00084 -0.00122 -0.00031 -0.00099 2.05568 A31 2.90133 0.00120 0.00861 0.02378 0.03269 2.93402 A32 1.75270 -0.00314 -0.00867 -0.03775 -0.04724 1.70546 A33 2.44840 0.00251 0.01087 0.01228 0.01818 2.46658 A34 1.91868 -0.00094 -0.01475 -0.02650 -0.04254 1.87614 A35 2.85528 -0.00014 0.01436 0.03755 0.05296 2.90824 A36 2.25040 0.00401 0.02156 0.03398 0.04649 2.29689 A37 1.87118 -0.00511 -0.02085 -0.07350 -0.09500 1.77618 A38 1.92654 -0.00146 -0.01928 -0.03672 -0.05706 1.86947 A39 2.96731 0.00016 0.00353 0.00786 0.01111 2.97843 A40 1.90749 0.00045 0.00942 0.01951 0.02841 1.93590 A41 1.50818 -0.00127 -0.00616 -0.02444 -0.03139 1.47679 A42 1.84141 0.00039 -0.00656 -0.00212 -0.00837 1.83304 A43 2.91678 0.00093 0.01789 0.04102 0.05830 2.97508 A44 1.98219 -0.00101 -0.01128 -0.02770 -0.03874 1.94344 A45 1.61876 -0.00173 -0.01255 -0.03904 -0.05159 1.56717 A46 1.80543 0.00098 0.00666 0.00792 0.01303 1.81846 D1 2.60312 0.00009 0.00084 -0.01350 -0.01294 2.59017 D2 -0.41519 -0.00053 -0.00141 -0.02172 -0.02355 -0.43874 D3 0.76361 0.00006 -0.00008 -0.01518 -0.01539 0.74821 D4 -1.86292 -0.00029 0.00264 -0.01599 -0.01333 -1.87625 D5 2.65961 -0.00015 -0.00026 -0.01907 -0.01977 2.63984 D6 -0.60491 0.00045 0.00196 -0.01096 -0.00929 -0.61420 D7 -1.81077 -0.00018 0.00125 -0.01879 -0.01804 -1.82881 D8 0.80567 0.00019 -0.00013 -0.01563 -0.01617 0.78949 D9 2.64277 -0.00002 -0.00159 0.01489 0.01355 2.65632 D10 -1.78565 -0.00031 -0.00146 0.01522 0.01428 -1.77137 D11 0.82410 0.00019 -0.00265 0.01370 0.01057 0.83468 D12 -0.52283 -0.00009 0.00290 0.02187 0.02557 -0.49726 D13 2.63953 -0.00017 -0.00050 0.01790 0.01789 2.65742 D14 0.79691 0.00027 -0.00150 0.01860 0.01708 0.81400 D15 -1.77667 -0.00043 -0.00081 0.01799 0.01815 -1.75852 D16 -0.47811 -0.00010 -0.00498 0.01092 0.00589 -0.47222 D17 0.43396 0.00110 0.00654 0.01896 0.02608 0.46004 D18 -1.48006 -0.00041 0.00971 0.01726 0.02793 -1.45212 D19 -0.69694 -0.00116 -0.00197 0.02725 0.02558 -0.67136 D20 -3.13704 0.00327 0.03331 0.14632 0.18106 -2.95598 D21 -0.58469 0.00014 0.00159 -0.01351 -0.01223 -0.59692 D22 1.69755 -0.00079 -0.00331 -0.02552 -0.02932 1.66824 D23 1.31938 0.00165 -0.00055 0.03776 0.03744 1.35682 D24 -0.63646 0.00060 -0.00036 0.02936 0.02930 -0.60716 D25 -0.64283 0.00062 -0.00143 -0.01756 -0.02047 -0.66331 D26 1.59570 -0.00013 -0.00097 -0.01903 -0.02004 1.57566 D27 0.44234 0.00152 0.01183 0.02951 0.04259 0.48492 D28 -1.54781 -0.00041 0.00085 0.00529 0.00797 -1.53984 D29 -3.09401 0.00378 0.03830 0.16522 0.20713 -2.88688 D30 -0.72079 -0.00130 -0.00115 0.03309 0.03197 -0.68882 D31 0.97152 -0.00074 -0.01027 -0.00348 -0.01413 0.95739 D32 2.93599 0.00210 0.00479 0.02988 0.03365 2.96963 D33 -1.01733 0.00046 -0.00093 0.00996 0.00931 -1.00802 D34 -2.88685 -0.00174 -0.00128 -0.00702 -0.00791 -2.89476 D35 2.82381 -0.00097 -0.00813 -0.06287 -0.07129 2.75252 D36 0.98809 -0.00095 0.00031 -0.05276 -0.05154 0.93654 D37 -0.57418 0.00043 0.00361 0.01792 0.02205 -0.55213 D38 1.59020 -0.00059 -0.00171 0.01089 0.00989 1.60009 D39 1.37757 0.00200 0.00144 -0.01125 -0.00888 1.36869 D40 -0.53472 -0.00004 0.00064 -0.02476 -0.02249 -0.55721 D41 -0.58133 -0.00023 -0.00152 0.00962 0.00856 -0.57277 D42 1.51427 -0.00022 -0.00186 0.01639 0.01545 1.52972 D43 0.34325 0.00085 0.00632 0.00193 0.00849 0.35175 D44 -1.44686 -0.00209 0.00310 -0.02418 -0.02063 -1.46750 D45 1.20629 -0.00030 0.00694 -0.02213 -0.01371 1.19258 D46 -0.64298 -0.00039 0.00841 -0.00779 -0.00011 -0.64309 D47 -0.17261 -0.00049 -0.00287 -0.03975 -0.03944 -0.21205 D48 1.71746 0.00074 -0.00246 -0.02983 -0.02989 1.68757 D49 0.73653 0.00057 -0.00510 -0.01637 -0.02377 0.71276 D50 -2.85917 -0.00035 -0.01960 -0.07326 -0.08779 -2.94696 D51 0.48103 0.00006 -0.00426 -0.01707 -0.02508 0.45595 D52 3.00798 -0.00098 -0.02167 -0.08455 -0.09647 2.91151 D53 -0.93612 0.00112 0.00841 0.04435 0.05212 -0.88400 D54 -2.83912 0.00099 0.00071 0.03080 0.03100 -2.80812 D55 0.78911 0.00011 -0.00772 -0.00446 -0.01191 0.77720 D56 -1.21855 0.00149 0.00634 0.03425 0.04096 -1.17759 Item Value Threshold Converged? Maximum Force 0.012749 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.315486 0.001800 NO RMS Displacement 0.075547 0.001200 NO Predicted change in Energy=-3.121428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.063431 -0.081049 0.039185 2 8 0 0.063860 -0.038609 0.999895 3 1 0 2.862317 -0.003703 2.334376 4 1 0 1.694698 -0.617794 1.542446 5 8 0 2.569692 -0.842848 1.949595 6 1 0 -1.468060 0.662112 1.455983 7 1 0 -2.668899 0.185175 2.291525 8 8 0 -2.330600 0.979428 1.851013 9 1 0 0.047134 2.712621 2.248505 10 1 0 0.602011 1.546907 1.398906 11 8 0 0.840664 2.457746 1.748482 12 1 0 -0.469284 -1.602955 1.522443 13 1 0 0.004107 -2.807919 2.378932 14 8 0 -0.756662 -2.502574 1.858564 15 1 0 2.213044 2.066225 2.550642 16 1 0 3.583068 2.338415 3.283036 17 8 0 2.953247 1.647321 3.070085 18 1 0 -3.554508 -1.997166 3.294696 19 1 0 -2.109496 -1.946531 2.696579 20 8 0 -2.806573 -1.415350 3.148987 21 1 0 -1.584470 3.057535 3.988759 22 1 0 -1.925455 2.305406 2.669057 23 8 0 -1.610153 3.181612 3.036548 24 1 0 1.482937 -2.659868 4.282913 25 1 0 2.016859 -2.323504 2.883315 26 8 0 1.579830 -3.035859 3.403532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961647 0.000000 3 H 3.620448 3.100551 0.000000 4 H 2.282305 1.813683 1.538699 0.000000 5 O 3.242121 2.797843 0.968426 0.990977 0.000000 6 H 2.214739 1.745224 4.468450 3.413015 4.337280 7 H 3.550991 3.030901 5.534605 4.499651 5.349447 8 O 3.184135 2.737561 5.307219 4.341584 5.229080 9 H 3.561734 3.021353 3.912933 3.782149 4.369669 10 H 2.188412 1.721242 2.896287 2.429094 3.144194 11 O 3.157731 2.719484 3.238686 3.198557 3.731475 12 H 2.190899 1.733343 3.783702 2.377764 3.161581 13 H 3.593571 3.094251 4.004369 2.890407 3.260070 14 O 3.137910 2.735269 4.423546 3.108294 3.718549 15 H 3.941958 3.384395 2.180122 2.913606 2.991849 16 H 5.363227 4.821596 2.627728 3.915962 3.595195 17 O 4.530414 3.934031 1.809812 3.008051 2.757454 18 H 5.230616 4.711120 6.787618 5.703264 6.375545 19 H 3.906838 3.352966 5.350205 4.191594 4.865275 20 O 4.437134 3.841016 5.898530 4.845463 5.538098 21 H 5.307110 4.608298 5.646421 5.499585 6.052127 22 H 4.070265 3.498268 5.326045 4.787469 5.534933 23 O 4.736034 4.161742 5.535545 5.252605 5.903291 24 H 5.164739 4.434296 3.571372 3.424189 3.150710 25 H 4.115041 3.547142 2.529349 2.193437 1.835702 26 O 4.727493 4.130271 3.461478 3.053502 2.811237 6 7 8 9 10 6 H 0.000000 7 H 1.538705 0.000000 8 O 1.000357 0.969193 0.000000 9 H 2.669923 3.710346 2.969104 0.000000 10 H 2.251958 3.653756 3.021033 1.545509 0.000000 11 O 2.939398 4.216219 3.500407 0.971944 1.004384 12 H 2.476388 2.937210 3.200181 4.406592 3.329349 13 H 3.880750 4.013878 4.480352 5.522248 4.503604 14 O 3.268546 3.326876 3.821214 5.291163 4.295995 15 H 4.089051 5.238211 4.723908 2.280412 2.047343 16 H 5.626900 6.686301 6.234501 3.703122 3.614295 17 O 4.808734 5.861105 5.463631 3.202398 2.886388 18 H 3.847842 2.559936 3.527363 6.020667 5.781966 19 H 2.958975 2.240797 3.053704 5.153593 4.608723 20 O 2.995618 1.820955 2.765185 5.098495 4.843160 21 H 3.488059 3.508139 3.073304 2.410307 3.710800 22 H 2.093125 2.278292 1.609831 2.057619 2.928599 23 O 2.977626 3.264144 2.602720 1.894086 3.201219 24 H 5.266447 5.412729 5.805315 5.921485 5.175953 25 H 4.805813 5.347898 5.556564 5.444755 4.380108 26 O 5.172771 5.446404 5.815867 6.060385 5.096704 11 12 13 14 15 11 O 0.000000 12 H 4.272745 0.000000 13 H 5.368847 1.552292 0.000000 14 O 5.212326 1.002436 0.970972 0.000000 15 H 1.637124 4.659931 5.354079 5.492909 0.000000 16 H 3.144817 5.920780 6.333333 6.655640 1.577166 17 O 2.620388 4.967214 5.387419 5.696739 0.996596 18 H 6.446282 3.579790 3.762936 3.185256 7.094323 19 H 5.385163 2.046200 2.304389 1.685708 5.899818 20 O 5.501329 2.853728 3.229886 2.655068 6.138073 21 H 3.355572 5.389483 6.286388 6.011473 4.179950 22 H 2.919260 4.325557 5.472977 5.013945 4.147096 23 O 2.861747 5.146472 6.238011 5.867373 4.012110 24 H 5.746811 3.542376 2.415368 3.304241 5.086234 25 H 5.052883 2.924392 2.130781 2.962195 4.406686 26 O 5.784916 3.128989 1.893321 2.851405 5.211491 16 17 18 19 20 16 H 0.000000 17 O 0.958975 0.000000 18 H 8.351191 7.462146 0.000000 19 H 7.149124 6.219859 1.564727 0.000000 20 O 7.411898 6.523934 0.958722 0.986278 0.000000 21 H 5.264848 4.839787 5.469258 5.194811 4.712266 22 H 5.542733 4.939194 4.642991 4.256007 3.853664 23 O 5.266999 4.814540 5.537770 5.163601 4.751434 24 H 5.512997 4.710058 5.176060 3.991350 4.608092 25 H 4.934194 4.084012 5.596057 4.147744 4.915366 26 O 5.736750 4.891792 5.239480 3.911207 4.683095 21 22 23 24 25 21 H 0.000000 22 H 1.556786 0.000000 23 O 0.960604 1.001101 0.000000 24 H 6.494937 6.235031 6.726330 0.000000 25 H 6.568649 6.083958 6.594315 1.535281 0.000000 26 O 6.890916 6.430831 6.997686 0.961285 0.984413 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037988 -0.024771 2.316743 2 8 0 -0.034161 -0.013625 1.355168 3 1 0 -0.865004 2.671817 0.046919 4 1 0 -1.082573 1.377409 0.849892 5 8 0 -1.567571 2.148467 0.459658 6 1 0 1.063630 -1.276343 0.858980 7 1 0 0.924804 -2.565373 0.030282 8 8 0 1.602637 -2.009997 0.444328 9 1 0 2.553478 0.768315 0.005625 10 1 0 1.310089 0.961655 0.902955 11 8 0 2.098229 1.454273 0.522233 12 1 0 -1.394757 -0.979499 0.885760 13 1 0 -2.717026 -0.878388 0.078922 14 8 0 -2.184148 -1.516620 0.580407 15 1 0 1.294459 2.652155 -0.251852 16 1 0 1.128589 4.040900 -0.980774 17 8 0 0.659022 3.237690 -0.748412 18 1 0 -0.942521 -4.048991 -0.899903 19 1 0 -1.291288 -2.650701 -0.290383 20 8 0 -0.598088 -3.163948 -0.768708 21 1 0 3.291110 -0.695391 -1.761589 22 1 0 2.721433 -1.238147 -0.418284 23 8 0 3.453501 -0.682292 -0.814900 24 1 0 -3.077868 0.576404 -1.815115 25 1 0 -2.858104 1.187403 -0.423903 26 8 0 -3.431980 0.561245 -0.921558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6959088 0.6412957 0.3877859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 567.5570875835 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.766540340 A.U. after 9 cycles Convg = 0.9509D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000144512 -0.000317414 -0.000144655 2 8 -0.000007394 0.000112314 0.000774593 3 1 0.002369248 0.001355982 0.004014789 4 1 -0.000287550 0.002217768 -0.000423062 5 8 -0.005683040 -0.009138099 -0.004480758 6 1 -0.000766097 -0.001561066 0.000653069 7 1 -0.001866055 -0.001692326 0.003911890 8 8 0.004934637 0.000145333 -0.007485352 9 1 0.000427535 0.005894576 0.002024882 10 1 0.000019248 0.001765388 0.000226430 11 8 0.000195252 -0.007497982 -0.005804350 12 1 0.000646593 -0.000917165 -0.002255545 13 1 -0.000642385 -0.001364574 0.002773744 14 8 -0.001465542 0.004757097 -0.003226500 15 1 -0.003919268 0.001439770 0.003222751 16 1 0.000030856 0.000263429 -0.001738349 17 8 0.004858111 0.001521705 0.003036855 18 1 -0.000417570 -0.000733309 -0.001265001 19 1 0.007220568 -0.003109602 -0.001920329 20 8 -0.007943875 0.001273282 0.006151705 21 1 0.000595063 -0.000082946 -0.000002304 22 1 -0.003662590 0.001905336 -0.000663359 23 8 0.001091284 0.000602882 0.002993334 24 1 -0.000720673 0.000675755 -0.000966885 25 1 0.002732971 0.004304165 0.000957633 26 8 0.002116162 -0.001820299 -0.000365226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009138099 RMS 0.003113393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007831106 RMS 0.001539699 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.34D+00 RLast= 4.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00344 0.00502 0.00513 0.00535 0.00577 Eigenvalues --- 0.00632 0.00654 0.00682 0.00804 0.00824 Eigenvalues --- 0.00841 0.00901 0.01222 0.01585 0.02736 Eigenvalues --- 0.03370 0.04250 0.04732 0.05042 0.05578 Eigenvalues --- 0.05930 0.06395 0.06678 0.07078 0.07583 Eigenvalues --- 0.08565 0.08819 0.08963 0.09188 0.09355 Eigenvalues --- 0.09661 0.09960 0.10143 0.10881 0.11340 Eigenvalues --- 0.12376 0.12384 0.12602 0.13034 0.14581 Eigenvalues --- 0.14747 0.14983 0.15362 0.15896 0.17364 Eigenvalues --- 0.17479 0.18105 0.18826 0.19390 0.20221 Eigenvalues --- 0.20575 0.21073 0.22227 0.23095 0.24180 Eigenvalues --- 0.38398 0.42533 0.42824 0.43172 0.46170 Eigenvalues --- 0.47437 0.48509 0.49792 0.51162 0.53395 Eigenvalues --- 0.53562 0.53851 0.54395 0.55255 0.55306 Eigenvalues --- 0.55477 0.557391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31971068D-03. Quartic linear search produced a step of 1.26648. Iteration 1 RMS(Cart)= 0.10220812 RMS(Int)= 0.01577588 Iteration 2 RMS(Cart)= 0.01617562 RMS(Int)= 0.00374021 Iteration 3 RMS(Cart)= 0.00045067 RMS(Int)= 0.00371454 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00371454 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00371454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81725 0.00016 0.00015 0.00021 0.00036 1.81761 R2 3.42736 -0.00062 -0.02363 -0.01689 -0.04254 3.38482 R3 3.29799 -0.00057 -0.05756 -0.00640 -0.06736 3.23064 R4 3.25268 0.00032 -0.03659 -0.00921 -0.04624 3.20643 R5 3.27554 -0.00118 -0.05675 -0.02465 -0.08208 3.19346 R6 1.83006 0.00609 0.01003 0.00161 0.01228 1.84234 R7 3.42005 0.00255 0.11234 0.01341 0.12674 3.54679 R8 1.87268 0.00033 0.00116 -0.00065 -0.00131 1.87137 R9 3.46897 -0.00397 -0.03388 -0.03366 -0.06781 3.40116 R10 1.89040 -0.00084 0.00496 -0.00481 -0.00287 1.88753 R11 1.83151 0.00608 0.00514 0.00436 0.01029 1.84180 R12 3.44111 0.00206 0.09975 0.01403 0.11531 3.55642 R13 3.04214 0.00341 0.08160 0.01591 0.09722 3.13936 R14 1.83671 0.00303 -0.00145 0.00442 0.00384 1.84055 R15 3.57930 0.00081 0.07191 0.00894 0.08174 3.66105 R16 1.89801 -0.00135 0.00543 -0.00780 -0.00288 1.89513 R17 3.09372 0.00160 0.04544 0.00991 0.05627 3.14998 R18 1.89433 -0.00108 0.00703 -0.00534 0.00090 1.89523 R19 1.83487 0.00301 -0.00148 0.00487 0.00420 1.83907 R20 3.57786 0.00158 0.08819 0.01248 0.10141 3.67927 R21 3.18553 0.00045 0.06376 -0.00236 0.06335 3.24888 R22 1.88329 0.00332 -0.00542 0.00881 0.00435 1.88764 R23 1.81220 -0.00018 0.00689 -0.00399 0.00290 1.81509 R24 1.81172 0.00058 0.00468 0.00085 0.00554 1.81726 R25 1.86379 0.00783 0.01106 0.00735 0.02047 1.88426 R26 1.81528 0.00002 0.00087 -0.00028 0.00060 1.81587 R27 1.89181 0.00299 -0.01603 0.01117 -0.00508 1.88672 R28 1.81657 -0.00055 0.00002 -0.00131 -0.00129 1.81527 R29 1.86027 -0.00019 0.00430 -0.00058 0.00352 1.86379 A1 1.85997 -0.00014 -0.00005 0.00055 0.00185 1.86182 A2 1.85293 0.00010 0.00345 0.00444 0.00985 1.86278 A3 1.84666 0.00008 0.00204 0.00339 0.00576 1.85242 A4 1.83507 -0.00018 -0.00155 0.00095 0.00003 1.83510 A5 2.56684 0.00008 -0.00256 -0.00436 -0.01041 2.55643 A6 1.51445 -0.00005 0.00335 -0.00324 -0.00121 1.51324 A7 1.46880 0.00014 0.00404 0.00010 0.00513 1.47394 A8 1.41417 0.00034 0.00146 0.00543 0.00705 1.42121 A9 1.58439 -0.00035 -0.01075 -0.00712 -0.02000 1.56438 A10 2.60142 0.00010 -0.00034 -0.00436 -0.00575 2.59566 A11 2.88468 -0.00059 0.00069 0.00155 0.00394 2.88862 A12 2.99569 0.00127 -0.00371 0.00980 0.00316 2.99885 A13 1.80622 0.00006 0.01913 0.00192 0.02152 1.82774 A14 2.19915 -0.00139 -0.02445 -0.01510 -0.03990 2.15924 A15 1.69738 0.00136 -0.00483 0.01161 0.00577 1.70315 A16 2.98273 0.00153 -0.01589 0.01504 -0.00441 2.97832 A17 2.86035 -0.00055 0.02018 0.00646 0.02846 2.88882 A18 1.79312 0.00093 0.04811 -0.00540 0.04217 1.83529 A19 1.81825 0.00044 0.01433 -0.00051 0.01279 1.83105 A20 2.13162 -0.00135 -0.02567 -0.00805 -0.03253 2.09908 A21 3.02610 -0.00144 0.01983 -0.00849 0.01235 3.03845 A22 3.00239 0.00060 -0.01551 0.00439 -0.01470 2.98769 A23 1.79556 0.00108 0.01030 0.00322 0.01194 1.80750 A24 2.08868 -0.00155 -0.02437 -0.00773 -0.03194 2.05674 A25 1.72424 0.00116 0.02031 0.00610 0.02739 1.75164 A26 3.10150 -0.00111 -0.01500 -0.00706 -0.02714 3.07436 A27 2.94108 -0.00002 0.01915 -0.00780 0.01378 2.95486 A28 1.81038 0.00030 -0.00682 0.00807 -0.00058 1.80980 A29 1.67170 0.00180 0.03476 0.01084 0.04444 1.71614 A30 2.05568 -0.00042 -0.00125 -0.00514 -0.00413 2.05154 A31 2.93402 0.00117 0.04140 0.00861 0.05170 2.98571 A32 1.70546 -0.00296 -0.05983 -0.01828 -0.08116 1.62430 A33 2.46658 0.00022 0.02302 -0.02198 -0.01201 2.45457 A34 1.87614 0.00098 -0.05387 0.00864 -0.05213 1.82401 A35 2.90824 0.00064 0.06707 0.00906 0.07900 2.98724 A36 2.29689 0.00076 0.05888 -0.02217 0.01514 2.31203 A37 1.77618 -0.00403 -0.12031 -0.02211 -0.14388 1.63231 A38 1.86947 0.00098 -0.07227 0.01824 -0.05897 1.81050 A39 2.97843 -0.00016 0.01408 0.00051 0.01373 2.99216 A40 1.93590 -0.00009 0.03598 -0.00652 0.02798 1.96388 A41 1.47679 -0.00108 -0.03975 -0.00118 -0.04298 1.43381 A42 1.83304 0.00065 -0.01060 0.00664 -0.00364 1.82940 A43 2.97508 -0.00025 0.07383 -0.00526 0.06657 3.04165 A44 1.94344 -0.00072 -0.04907 -0.01225 -0.06170 1.88174 A45 1.56717 -0.00062 -0.06534 -0.00237 -0.06782 1.49935 A46 1.81846 -0.00020 0.01650 -0.01564 -0.00303 1.81543 D1 2.59017 0.00009 -0.01639 0.00631 -0.01107 2.57910 D2 -0.43874 -0.00051 -0.02982 -0.00445 -0.03533 -0.47407 D3 0.74821 0.00003 -0.01950 0.00371 -0.01677 0.73144 D4 -1.87625 -0.00005 -0.01688 0.00732 -0.00964 -1.88589 D5 2.63984 -0.00009 -0.02504 0.00753 -0.01868 2.62116 D6 -0.61420 0.00049 -0.01176 0.01814 0.00532 -0.60888 D7 -1.82881 0.00007 -0.02285 0.01208 -0.01162 -1.84043 D8 0.78949 0.00019 -0.02048 0.00828 -0.01342 0.77608 D9 2.65632 0.00007 0.01717 0.00901 0.02723 2.68355 D10 -1.77137 -0.00009 0.01809 0.00876 0.02896 -1.74241 D11 0.83468 -0.00011 0.01339 0.00332 0.01564 0.85032 D12 -0.49726 0.00005 0.03239 0.00573 0.04038 -0.45687 D13 2.65742 -0.00012 0.02266 0.00177 0.02601 2.68343 D14 0.81400 -0.00001 0.02164 0.00121 0.02279 0.83679 D15 -1.75852 -0.00014 0.02298 0.00444 0.03056 -1.72796 D16 -0.47222 -0.00010 0.00746 0.00503 0.01290 -0.45932 D17 0.46004 0.00064 0.03303 0.00267 0.03561 0.49565 D18 -1.45212 -0.00053 0.03538 -0.00677 0.03072 -1.42140 D19 -0.67136 -0.00087 0.03239 0.00698 0.04278 -0.62859 D20 -2.95598 0.00210 0.22931 0.04947 0.27764 -2.67834 D21 -0.59692 0.00014 -0.01549 -0.01085 -0.02763 -0.62455 D22 1.66824 -0.00078 -0.03713 -0.02178 -0.06093 1.60731 D23 1.35682 0.00136 0.04742 0.03259 0.07951 1.43633 D24 -0.60716 0.00074 0.03711 0.02696 0.06440 -0.54276 D25 -0.66331 0.00071 -0.02593 -0.00851 -0.03802 -0.70133 D26 1.57566 -0.00015 -0.02538 -0.02064 -0.04693 1.52873 D27 0.48492 0.00044 0.05393 -0.00474 0.04918 0.53410 D28 -1.53984 -0.00013 0.01009 0.00479 0.01754 -1.52230 D29 -2.88688 0.00196 0.26233 0.02917 0.29284 -2.59404 D30 -0.68882 -0.00080 0.04049 0.01101 0.05413 -0.63469 D31 0.95739 -0.00004 -0.01789 -0.01094 -0.03000 0.92739 D32 2.96963 0.00076 0.04261 -0.02309 0.01631 2.98594 D33 -1.00802 0.00045 0.01179 0.01194 0.02459 -0.98343 D34 -2.89476 -0.00104 -0.01002 0.00558 -0.00282 -2.89759 D35 2.75252 -0.00042 -0.09028 -0.01604 -0.10657 2.64596 D36 0.93654 -0.00072 -0.06528 -0.02272 -0.08556 0.85099 D37 -0.55213 0.00039 0.02792 0.00300 0.03297 -0.51916 D38 1.60009 -0.00048 0.01253 -0.00197 0.01311 1.61320 D39 1.36869 0.00148 -0.01125 0.00446 -0.00581 1.36288 D40 -0.55721 -0.00001 -0.02849 -0.00059 -0.02560 -0.58281 D41 -0.57277 -0.00033 0.01084 0.00442 0.01659 -0.55618 D42 1.52972 -0.00008 0.01956 0.00479 0.02790 1.55762 D43 0.35175 0.00023 0.01076 -0.00832 0.00252 0.35427 D44 -1.46750 -0.00194 -0.02613 -0.02417 -0.04871 -1.51621 D45 1.19258 -0.00083 -0.01736 -0.02023 -0.03389 1.15869 D46 -0.64309 -0.00029 -0.00014 -0.00115 -0.00320 -0.64629 D47 -0.21205 -0.00059 -0.04995 -0.01002 -0.05311 -0.26515 D48 1.68757 0.00070 -0.03785 0.00431 -0.02842 1.65915 D49 0.71276 0.00082 -0.03010 -0.00614 -0.04232 0.67044 D50 -2.94696 -0.00067 -0.11119 -0.04433 -0.14465 -3.09161 D51 0.45595 0.00024 -0.03176 -0.00434 -0.04433 0.41161 D52 2.91151 -0.00109 -0.12218 -0.03583 -0.13755 2.77396 D53 -0.88400 0.00058 0.06600 0.02444 0.08803 -0.79597 D54 -2.80812 0.00094 0.03926 0.03149 0.06933 -2.73879 D55 0.77720 0.00030 -0.01508 -0.00977 -0.02447 0.75273 D56 -1.17759 0.00123 0.05188 0.00511 0.05662 -1.12096 Item Value Threshold Converged? Maximum Force 0.007831 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.479699 0.001800 NO RMS Displacement 0.115195 0.001200 NO Predicted change in Energy=-2.777918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071725 -0.094206 0.024421 2 8 0 0.070039 -0.044692 0.984981 3 1 0 2.881178 -0.016031 2.299115 4 1 0 1.672809 -0.627520 1.532460 5 8 0 2.544481 -0.858325 1.941826 6 1 0 -1.429360 0.639081 1.439867 7 1 0 -2.678406 0.158129 2.255434 8 8 0 -2.289386 0.950104 1.841479 9 1 0 0.080525 2.657498 2.285293 10 1 0 0.611936 1.514511 1.377750 11 8 0 0.851339 2.418501 1.739991 12 1 0 -0.474853 -1.557775 1.504077 13 1 0 -0.014653 -2.721422 2.425598 14 8 0 -0.764242 -2.445776 1.869504 15 1 0 2.278025 2.059256 2.523611 16 1 0 3.687538 2.439389 3.043093 17 8 0 3.067925 1.705749 3.022494 18 1 0 -3.678091 -2.142808 3.040851 19 1 0 -2.198440 -1.931777 2.666147 20 8 0 -2.974189 -1.491446 3.111732 21 1 0 -1.528608 2.899635 4.144022 22 1 0 -1.876756 2.263752 2.770949 23 8 0 -1.563866 3.106060 3.206199 24 1 0 1.403448 -2.473834 4.371271 25 1 0 1.971371 -2.221036 2.968423 26 8 0 1.571249 -2.920245 3.537415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961837 0.000000 3 H 3.615712 3.103267 0.000000 4 H 2.263201 1.791171 1.556224 0.000000 5 O 3.221001 2.774962 0.974925 0.990285 0.000000 6 H 2.189624 1.709580 4.443896 3.352060 4.276167 7 H 3.550255 3.034656 5.562483 4.480292 5.330111 8 O 3.157076 2.700018 5.279922 4.275908 5.162050 9 H 3.561390 2.998791 3.871899 3.727395 4.306978 10 H 2.170552 1.696771 2.888067 2.395347 3.111794 11 O 3.140808 2.692172 3.218666 3.161665 3.693922 12 H 2.151782 1.689908 3.777831 2.340648 3.130053 13 H 3.560250 3.040959 3.964968 2.833664 3.202239 14 O 3.103717 2.691396 4.401967 3.059228 3.670543 15 H 3.968767 3.416018 2.172788 2.927018 2.986930 16 H 5.348420 4.846935 2.689388 3.968259 3.659821 17 O 4.604943 4.025273 1.876879 3.100112 2.831309 18 H 5.230367 4.762056 6.935227 5.762246 6.448113 19 H 3.938151 3.396087 5.441260 4.239446 4.916527 20 O 4.556464 3.985410 6.092825 4.983479 5.676729 21 H 5.338095 4.604809 5.599196 5.432325 5.963387 22 H 4.110956 3.508362 5.296977 4.742649 5.475596 23 O 4.800059 4.186967 5.507147 5.217000 5.847521 24 H 5.131396 4.375576 3.538122 3.397098 3.132735 25 H 4.098685 3.505079 2.477453 2.165739 1.799817 26 O 4.751442 4.127633 3.418152 3.047416 2.782912 6 7 8 9 10 6 H 0.000000 7 H 1.567348 0.000000 8 O 0.998836 0.974638 0.000000 9 H 2.658665 3.722826 2.954427 0.000000 10 H 2.221964 3.665576 2.991867 1.553207 0.000000 11 O 2.908263 4.223039 3.468521 0.973976 1.002861 12 H 2.396118 2.892147 3.113813 4.322877 3.261290 13 H 3.777041 3.926366 4.358407 5.381591 4.408370 14 O 3.184857 3.254733 3.722748 5.189404 4.221322 15 H 4.115349 5.315300 4.749397 2.289912 2.094182 16 H 5.656331 6.808069 6.275784 3.692205 3.617748 17 O 4.885495 6.000319 5.537741 3.220846 2.962033 18 H 3.919037 2.628795 3.596263 6.143370 5.877603 19 H 2.950349 2.183291 2.998931 5.138110 4.629803 20 O 3.117816 1.881976 2.836136 5.218047 4.990267 21 H 3.525962 3.522024 3.111456 2.470387 3.762015 22 H 2.147440 2.311287 1.661279 2.054712 2.948890 23 O 3.037104 3.291876 2.652731 1.937343 3.257356 24 H 5.129149 5.297691 5.635621 5.694909 5.049213 25 H 4.699120 5.271548 5.429566 5.276558 4.281661 26 O 5.106091 5.401799 5.723662 5.907731 5.025087 11 12 13 14 15 11 O 0.000000 12 H 4.198239 0.000000 13 H 5.257262 1.554046 0.000000 14 O 5.127189 1.002910 0.973193 0.000000 15 H 1.666899 4.658401 5.302911 5.475268 0.000000 16 H 3.121304 5.972553 6.381339 6.712712 1.549545 17 O 2.658211 5.050491 5.427560 5.766286 0.998896 18 H 6.558469 3.600649 3.759536 3.155053 7.307545 19 H 5.392943 2.112117 2.334594 1.719231 5.998950 20 O 5.639506 2.972480 3.277571 2.708826 6.367035 21 H 3.416870 5.286607 6.069705 5.859275 4.221662 22 H 2.920500 4.263141 5.332791 4.922392 4.167157 23 O 2.907872 5.082767 6.080209 5.766197 4.040032 24 H 5.582418 3.547954 2.420321 3.310363 4.972689 25 H 4.928370 2.927155 2.118805 2.956639 4.314255 26 O 5.679015 3.190191 1.946985 2.908877 5.130572 16 17 18 19 20 16 H 0.000000 17 O 0.960507 0.000000 18 H 8.674620 7.766625 0.000000 19 H 7.341248 6.410396 1.540878 0.000000 20 O 7.735295 6.836458 0.961652 0.997108 0.000000 21 H 5.350892 4.879683 5.591377 5.096600 4.736763 22 H 5.573713 4.982420 4.768169 4.209148 3.927087 23 O 5.296065 4.842325 5.661086 5.106284 4.809885 24 H 5.578609 4.696657 5.263234 4.021799 4.659960 25 H 4.966928 4.077376 5.650469 4.190748 5.001140 26 O 5.783486 4.889274 5.329780 3.993336 4.783689 21 22 23 24 25 21 H 0.000000 22 H 1.552702 0.000000 23 O 0.960919 0.998411 0.000000 24 H 6.125582 5.980425 6.426317 0.000000 25 H 6.312936 5.912733 6.397843 1.534413 0.000000 26 O 6.621789 6.272961 6.801103 0.960602 0.986277 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.037330 -0.047134 2.346745 2 8 0 0.023752 -0.037600 1.385051 3 1 0 -2.072683 -1.921713 0.086841 4 1 0 -0.777648 -1.553519 0.867322 5 8 0 -1.268587 -2.316893 0.471214 6 1 0 0.699665 1.455286 0.898125 7 1 0 1.968167 1.900945 0.092600 8 8 0 1.143872 2.246736 0.481040 9 1 0 -1.753131 1.935807 -0.008184 10 1 0 -1.408931 0.755954 0.941513 11 8 0 -2.181128 1.261682 0.549492 12 1 0 1.445174 -0.821838 0.915672 13 1 0 1.890655 -2.024273 0.037745 14 8 0 2.257791 -1.304083 0.579633 15 1 0 -2.994820 0.022706 -0.213001 16 1 0 -4.291350 -0.644549 -0.737281 17 8 0 -3.341495 -0.780723 -0.694781 18 1 0 4.257563 0.822057 -0.618197 19 1 0 3.004041 0.008489 -0.242573 20 8 0 3.300232 0.839293 -0.707609 21 1 0 -0.675708 3.129789 -1.883384 22 1 0 -0.019105 2.926667 -0.491085 23 8 0 -0.803944 3.335343 -0.953508 24 1 0 0.702433 -2.838704 -1.907193 25 1 0 0.083657 -2.985140 -0.510734 26 8 0 0.857594 -3.258858 -1.057398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6655444 0.6565438 0.3883971 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 565.9264987045 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.769699339 A.U. after 12 cycles Convg = 0.3754D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000207900 -0.000187540 0.000030675 2 8 0.001032924 -0.000048771 -0.001616748 3 1 -0.000984557 -0.003866616 0.000414310 4 1 -0.000507125 0.004135411 -0.000629829 5 8 -0.001349364 -0.002896164 -0.000198447 6 1 -0.000835636 -0.004251194 0.001633268 7 1 0.001826804 0.002882179 -0.000367372 8 8 -0.000726177 0.000033989 -0.001590528 9 1 0.002891958 0.004169761 0.000359895 10 1 -0.000944364 0.001143527 0.000961586 11 8 -0.000190769 -0.004191237 -0.002441926 12 1 0.000845253 -0.000430808 -0.001348184 13 1 -0.002946445 -0.001303862 0.001262452 14 8 -0.000920434 0.002715248 -0.000221853 15 1 -0.003060583 -0.001327376 0.003979989 16 1 0.001664789 -0.001849504 -0.000269184 17 8 0.000748588 0.005105488 -0.001147115 18 1 -0.001216652 0.002584077 0.000073333 19 1 0.002761168 0.002332411 0.003116391 20 8 0.000163155 -0.007324972 -0.001962400 21 1 0.000785007 -0.000062015 -0.000294156 22 1 -0.003609116 0.001933525 -0.000498615 23 8 0.000701028 -0.001817385 0.001215600 24 1 -0.000650261 0.000508240 0.000040832 25 1 0.004193102 0.002721482 0.001152288 26 8 0.000119808 -0.000707894 -0.001654264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324972 RMS 0.002155959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002532529 RMS 0.000858597 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.14D+00 RLast= 6.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00359 0.00504 0.00517 0.00528 0.00573 Eigenvalues --- 0.00590 0.00643 0.00676 0.00795 0.00834 Eigenvalues --- 0.00853 0.00892 0.01224 0.01694 0.03521 Eigenvalues --- 0.03857 0.04316 0.04907 0.04943 0.05798 Eigenvalues --- 0.06034 0.06463 0.06712 0.07226 0.07595 Eigenvalues --- 0.08586 0.08691 0.08867 0.09160 0.09400 Eigenvalues --- 0.09711 0.09914 0.10085 0.10904 0.11026 Eigenvalues --- 0.11128 0.11793 0.12489 0.12610 0.14502 Eigenvalues --- 0.14602 0.14950 0.15327 0.15893 0.17520 Eigenvalues --- 0.17602 0.18289 0.19033 0.19419 0.20188 Eigenvalues --- 0.20571 0.21096 0.22165 0.22922 0.24199 Eigenvalues --- 0.39839 0.42620 0.43047 0.43287 0.46422 Eigenvalues --- 0.47894 0.48505 0.49813 0.51800 0.53444 Eigenvalues --- 0.53603 0.53851 0.55045 0.55262 0.55378 Eigenvalues --- 0.55615 0.558001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.30451638D-04. Quartic linear search produced a step of 0.22387. Iteration 1 RMS(Cart)= 0.04155163 RMS(Int)= 0.00194453 Iteration 2 RMS(Cart)= 0.00144786 RMS(Int)= 0.00066153 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00066150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81761 -0.00002 0.00008 -0.00007 0.00001 1.81762 R2 3.38482 -0.00102 -0.00952 -0.01628 -0.02626 3.35856 R3 3.23064 -0.00005 -0.01508 0.00123 -0.01440 3.21624 R4 3.20643 0.00015 -0.01035 -0.00281 -0.01337 3.19306 R5 3.19346 -0.00066 -0.01838 -0.01285 -0.03138 3.16208 R6 1.84234 -0.00178 0.00275 -0.00292 0.00004 1.84238 R7 3.54679 0.00182 0.02837 0.01634 0.04499 3.59178 R8 1.87137 0.00079 -0.00029 0.00257 0.00188 1.87324 R9 3.40116 -0.00253 -0.01518 -0.03185 -0.04707 3.35409 R10 1.88753 0.00017 -0.00064 0.00247 0.00133 1.88886 R11 1.84180 -0.00142 0.00230 -0.00290 -0.00042 1.84138 R12 3.55642 0.00194 0.02581 0.01617 0.04227 3.59869 R13 3.13936 0.00107 0.02176 0.01493 0.03666 3.17602 R14 1.84055 -0.00032 0.00086 -0.00143 -0.00041 1.84013 R15 3.66105 0.00083 0.01830 0.01151 0.02996 3.69101 R16 1.89513 -0.00087 -0.00064 -0.00121 -0.00207 1.89307 R17 3.14998 0.00019 0.01260 0.00553 0.01833 3.16832 R18 1.89523 -0.00030 0.00020 0.00112 0.00114 1.89637 R19 1.83907 -0.00015 0.00094 -0.00128 -0.00018 1.83889 R20 3.67927 0.00114 0.02270 0.01705 0.03989 3.71916 R21 3.24888 -0.00137 0.01418 -0.00491 0.00959 3.25846 R22 1.88764 0.00023 0.00097 -0.00077 0.00044 1.88808 R23 1.81509 -0.00034 0.00065 0.00025 0.00089 1.81599 R24 1.81726 -0.00087 0.00124 -0.00113 0.00011 1.81737 R25 1.88426 -0.00164 0.00458 -0.00397 0.00095 1.88521 R26 1.81587 -0.00025 0.00013 -0.00033 -0.00019 1.81568 R27 1.88672 0.00076 -0.00114 -0.00026 -0.00142 1.88530 R28 1.81527 0.00039 -0.00029 0.00089 0.00060 1.81587 R29 1.86379 0.00036 0.00079 0.00200 0.00278 1.86657 A1 1.86182 0.00031 0.00041 0.00208 0.00287 1.86468 A2 1.86278 0.00062 0.00220 0.00580 0.00842 1.87120 A3 1.85242 0.00056 0.00129 0.00502 0.00643 1.85885 A4 1.83510 0.00044 0.00001 0.00371 0.00383 1.83893 A5 2.55643 -0.00092 -0.00233 -0.00737 -0.01059 2.54584 A6 1.51324 -0.00074 -0.00027 -0.00423 -0.00478 1.50846 A7 1.47394 0.00036 0.00115 0.00002 0.00123 1.47517 A8 1.42121 0.00032 0.00158 0.00479 0.00636 1.42757 A9 1.56438 -0.00098 -0.00448 -0.00945 -0.01435 1.55003 A10 2.59566 -0.00100 -0.00129 -0.00873 -0.01026 2.58540 A11 2.88862 0.00057 0.00088 0.00193 0.00310 2.89172 A12 2.99885 0.00124 0.00071 0.00853 0.00842 3.00727 A13 1.82774 -0.00038 0.00482 0.00071 0.00579 1.83353 A14 2.15924 -0.00106 -0.00893 -0.01601 -0.02504 2.13421 A15 1.70315 0.00084 0.00129 0.01145 0.01237 1.71552 A16 2.97832 0.00177 -0.00099 0.01060 0.00864 2.98696 A17 2.88882 0.00003 0.00637 0.00488 0.01151 2.90032 A18 1.83529 -0.00092 0.00944 -0.00390 0.00548 1.84077 A19 1.83105 -0.00029 0.00286 -0.00187 0.00051 1.83156 A20 2.09908 -0.00008 -0.00728 -0.00668 -0.01365 2.08544 A21 3.03845 -0.00161 0.00277 -0.00831 -0.00534 3.03311 A22 2.98769 0.00089 -0.00329 0.00242 -0.00150 2.98619 A23 1.80750 0.00039 0.00267 0.00165 0.00410 1.81159 A24 2.05674 -0.00088 -0.00715 -0.00779 -0.01485 2.04190 A25 1.75164 0.00024 0.00613 0.00471 0.01091 1.76254 A26 3.07436 -0.00064 -0.00607 -0.00714 -0.01403 3.06033 A27 2.95486 -0.00100 0.00309 -0.00640 -0.00306 2.95180 A28 1.80980 0.00068 -0.00013 0.00534 0.00487 1.81468 A29 1.71614 0.00034 0.00995 0.00986 0.01952 1.73566 A30 2.05154 -0.00004 -0.00092 -0.00403 -0.00438 2.04716 A31 2.98571 0.00133 0.01157 0.00983 0.02195 3.00766 A32 1.62430 -0.00168 -0.01817 -0.01311 -0.03226 1.59205 A33 2.45457 -0.00176 -0.00269 -0.01654 -0.02153 2.43304 A34 1.82401 0.00240 -0.01167 0.01336 -0.00051 1.82351 A35 2.98724 0.00142 0.01769 0.00859 0.02694 3.01418 A36 2.31203 -0.00164 0.00339 -0.01357 -0.01338 2.29864 A37 1.63231 -0.00108 -0.03221 -0.01330 -0.04622 1.58609 A38 1.81050 0.00245 -0.01320 0.01873 0.00388 1.81438 A39 2.99216 -0.00032 0.00307 0.00090 0.00375 2.99591 A40 1.96388 -0.00091 0.00626 -0.00633 -0.00033 1.96355 A41 1.43381 0.00052 -0.00962 0.00409 -0.00593 1.42788 A42 1.82940 0.00009 -0.00082 0.00096 0.00015 1.82955 A43 3.04165 -0.00186 0.01490 -0.00606 0.00834 3.04998 A44 1.88174 -0.00066 -0.01381 -0.01341 -0.02742 1.85432 A45 1.49935 0.00123 -0.01518 0.00014 -0.01521 1.48414 A46 1.81543 -0.00010 -0.00068 0.00042 -0.00099 1.81444 D1 2.57910 0.00005 -0.00248 0.00904 0.00631 2.58541 D2 -0.47407 -0.00032 -0.00791 -0.00199 -0.01004 -0.48411 D3 0.73144 -0.00033 -0.00376 0.00499 0.00094 0.73238 D4 -1.88589 0.00060 -0.00216 0.01286 0.01059 -1.87529 D5 2.62116 0.00002 -0.00418 0.01208 0.00767 2.62883 D6 -0.60888 0.00039 0.00119 0.02302 0.02390 -0.58498 D7 -1.84043 0.00065 -0.00260 0.01819 0.01556 -1.82487 D8 0.77608 -0.00018 -0.00300 0.01068 0.00755 0.78363 D9 2.68355 0.00017 0.00610 0.01117 0.01758 2.70114 D10 -1.74241 0.00030 0.00648 0.01226 0.01935 -1.72306 D11 0.85032 -0.00052 0.00350 0.00426 0.00758 0.85790 D12 -0.45687 0.00029 0.00904 0.00971 0.01914 -0.43773 D13 2.68343 0.00002 0.00582 0.00677 0.01295 2.69638 D14 0.83679 -0.00039 0.00510 0.00470 0.00974 0.84654 D15 -1.72796 0.00042 0.00684 0.01043 0.01793 -1.71003 D16 -0.45932 -0.00010 0.00289 0.00822 0.01139 -0.44793 D17 0.49565 -0.00021 0.00797 -0.00423 0.00337 0.49902 D18 -1.42140 -0.00045 0.00688 -0.01148 -0.00426 -1.42566 D19 -0.62859 0.00022 0.00958 0.01513 0.02568 -0.60291 D20 -2.67834 -0.00034 0.06215 0.02198 0.08315 -2.59519 D21 -0.62455 0.00022 -0.00619 -0.01178 -0.01833 -0.64288 D22 1.60731 -0.00072 -0.01364 -0.02412 -0.03827 1.56903 D23 1.43633 0.00044 0.01780 0.02948 0.04693 1.48326 D24 -0.54276 0.00072 0.01442 0.02653 0.04097 -0.50179 D25 -0.70133 0.00052 -0.00851 -0.01223 -0.02129 -0.72262 D26 1.52873 -0.00023 -0.01050 -0.02321 -0.03401 1.49473 D27 0.53410 -0.00099 0.01101 -0.01354 -0.00313 0.53097 D28 -1.52230 0.00017 0.00393 -0.00386 0.00020 -1.52211 D29 -2.59404 -0.00108 0.06556 0.01485 0.07974 -2.51430 D30 -0.63469 0.00060 0.01212 0.02207 0.03460 -0.60009 D31 0.92739 0.00046 -0.00672 -0.01796 -0.02489 0.90250 D32 2.98594 -0.00102 0.00365 -0.02864 -0.02561 2.96033 D33 -0.98343 0.00036 0.00550 0.01498 0.02060 -0.96283 D34 -2.89759 0.00021 -0.00063 0.01166 0.01140 -2.88619 D35 2.64596 0.00018 -0.02386 -0.01950 -0.04334 2.60261 D36 0.85099 -0.00016 -0.01915 -0.02244 -0.04119 0.80980 D37 -0.51916 0.00039 0.00738 0.00067 0.00855 -0.51061 D38 1.61320 -0.00034 0.00294 -0.00535 -0.00177 1.61143 D39 1.36288 0.00016 -0.00130 0.01368 0.01241 1.37529 D40 -0.58281 -0.00011 -0.00573 0.01184 0.00667 -0.57614 D41 -0.55618 -0.00027 0.00371 -0.00196 0.00196 -0.55422 D42 1.55762 0.00003 0.00625 -0.00092 0.00631 1.56393 D43 0.35427 -0.00018 0.00056 -0.00693 -0.00638 0.34789 D44 -1.51621 -0.00099 -0.01090 -0.02042 -0.03107 -1.54728 D45 1.15869 -0.00020 -0.00759 0.00058 -0.00630 1.15238 D46 -0.64629 -0.00048 -0.00072 0.00013 -0.00101 -0.64731 D47 -0.26515 -0.00069 -0.01189 0.00697 -0.00386 -0.26902 D48 1.65915 0.00031 -0.00636 0.01788 0.01230 1.67145 D49 0.67044 0.00050 -0.00947 -0.01990 -0.03038 0.64007 D50 -3.09161 -0.00126 -0.03238 -0.03932 -0.07010 3.12148 D51 0.41161 0.00018 -0.00992 -0.02143 -0.03238 0.37924 D52 2.77396 -0.00121 -0.03079 -0.03530 -0.06329 2.71067 D53 -0.79597 -0.00032 0.01971 0.02572 0.04493 -0.75104 D54 -2.73879 0.00051 0.01552 0.03137 0.04664 -2.69215 D55 0.75273 0.00023 -0.00548 -0.01276 -0.01834 0.73439 D56 -1.12096 0.00061 0.01268 0.00103 0.01351 -1.10745 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.182894 0.001800 NO RMS Displacement 0.042689 0.001200 NO Predicted change in Energy=-5.631892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.075508 -0.097251 0.012148 2 8 0 0.071075 -0.046123 0.972620 3 1 0 2.880395 -0.025372 2.286459 4 1 0 1.657117 -0.626228 1.526387 5 8 0 2.527851 -0.864108 1.936101 6 1 0 -1.423350 0.624829 1.434348 7 1 0 -2.683158 0.145049 2.241060 8 8 0 -2.284676 0.936024 1.834791 9 1 0 0.098323 2.633794 2.305919 10 1 0 0.615488 1.502443 1.373405 11 8 0 0.858070 2.401423 1.742899 12 1 0 -0.477646 -1.538619 1.493476 13 1 0 -0.022976 -2.684514 2.445193 14 8 0 -0.766363 -2.420541 1.875443 15 1 0 2.301282 2.048683 2.519884 16 1 0 3.730238 2.449620 2.966202 17 8 0 3.108185 1.718316 3.007759 18 1 0 -3.715551 -2.179687 2.960744 19 1 0 -2.223632 -1.928038 2.654566 20 8 0 -3.024178 -1.524180 3.091887 21 1 0 -1.503940 2.832985 4.194770 22 1 0 -1.864346 2.242008 2.805566 23 8 0 -1.546920 3.069072 3.264403 24 1 0 1.372703 -2.377050 4.397723 25 1 0 1.963523 -2.171404 2.995730 26 8 0 1.569717 -2.856358 3.588518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961841 0.000000 3 H 3.611793 3.101433 0.000000 4 H 2.252603 1.777276 1.560496 0.000000 5 O 3.209930 2.762815 0.974944 0.991277 0.000000 6 H 2.188749 1.701962 4.435209 3.326093 4.252138 7 H 3.554855 3.038303 5.566349 4.465827 5.316579 8 O 3.155970 2.693977 5.273164 4.251291 5.139178 9 H 3.566582 2.993389 3.848567 3.696653 4.274890 10 H 2.168782 1.689695 2.880571 2.374791 3.094240 11 O 3.138674 2.683873 3.205400 3.138793 3.672763 12 H 2.139592 1.673300 3.767649 2.321800 3.111895 13 H 3.552933 3.022983 3.940278 2.811309 3.174865 14 O 3.094881 2.674744 4.382307 3.035565 3.643900 15 H 3.980935 3.428712 2.166002 2.925258 2.979344 16 H 5.345095 4.857219 2.703677 3.978912 3.672552 17 O 4.633260 4.059443 1.900687 3.130008 2.855548 18 H 5.234776 4.779463 6.971531 5.773749 6.462253 19 H 3.952239 3.411192 5.459555 4.245905 4.921862 20 O 4.596626 4.031939 6.144845 5.017134 5.709340 21 H 5.345584 4.599151 5.570840 5.392468 5.918228 22 H 4.127753 3.512988 5.284227 4.718450 5.449341 23 O 4.820273 4.192209 5.489361 5.190549 5.817048 24 H 5.110134 4.342671 3.501565 3.375032 3.111743 25 H 4.094933 3.491584 2.439093 2.154164 1.774910 26 O 4.757705 4.121441 3.380490 3.038668 2.759993 6 7 8 9 10 6 H 0.000000 7 H 1.571016 0.000000 8 O 0.999540 0.974414 0.000000 9 H 2.666658 3.732921 2.963625 0.000000 10 H 2.220536 3.671023 2.990763 1.554670 0.000000 11 O 2.907984 4.228438 3.468818 0.973757 1.001768 12 H 2.361855 2.873657 3.083134 4.289619 3.233793 13 H 3.732908 3.889044 4.312328 5.321513 4.368864 14 O 3.146502 3.223357 3.684217 5.145803 4.189434 15 H 4.132631 5.342865 4.768478 2.289358 2.110615 16 H 5.677668 6.853359 6.304781 3.696038 3.624336 17 O 4.919975 6.050013 5.574118 3.223344 2.988520 18 H 3.930570 2.643516 3.608715 6.176085 5.902171 19 H 2.940496 2.163294 2.979699 5.130628 4.633592 20 O 3.150925 1.904344 2.860027 5.258945 5.035950 21 H 3.535871 3.525981 3.126902 2.484892 3.771263 22 H 2.165637 2.320853 1.680678 2.062817 2.957638 23 O 3.055928 3.299724 2.671698 1.953199 3.272035 24 H 5.060710 5.240438 5.560711 5.577477 4.976981 25 H 4.661302 5.246630 5.389905 5.200455 4.236306 26 O 5.071249 5.376898 5.684546 5.826819 4.981608 11 12 13 14 15 11 O 0.000000 12 H 4.167767 0.000000 13 H 5.209243 1.557422 0.000000 14 O 5.089960 1.003515 0.973099 0.000000 15 H 1.676601 4.652386 5.273605 5.458912 0.000000 16 H 3.122201 5.981744 6.381018 6.717711 1.549795 17 O 2.670116 5.075320 5.431903 5.781384 0.999128 18 H 6.586936 3.612184 3.762413 3.151761 7.367208 19 H 5.391870 2.132661 2.336446 1.724304 6.025554 20 O 5.683483 3.006651 3.282042 2.716786 6.438405 21 H 3.431765 5.240343 5.974703 5.789891 4.230850 22 H 2.926811 4.235287 5.271729 4.879555 4.179886 23 O 2.923133 5.050777 6.008100 5.716147 4.050205 24 H 5.490605 3.544208 2.419675 3.307475 4.896494 25 H 4.868506 2.935385 2.124276 2.961316 4.260240 26 O 5.617562 3.212060 1.968094 2.929477 5.073124 16 17 18 19 20 16 H 0.000000 17 O 0.960979 0.000000 18 H 8.767570 7.858754 0.000000 19 H 7.396592 6.469075 1.543663 0.000000 20 O 7.837667 6.937344 0.961709 0.997610 0.000000 21 H 5.390080 4.891133 5.616131 5.055446 4.744720 22 H 5.600739 5.004119 4.796084 4.188218 3.951121 23 O 5.321752 4.853907 5.687235 5.079464 4.828045 24 H 5.559134 4.660035 5.290954 4.021671 4.665314 25 H 4.947324 4.054667 5.679187 4.208074 5.030437 26 O 5.762684 4.861256 5.365263 4.015413 4.808868 21 22 23 24 25 21 H 0.000000 22 H 1.552107 0.000000 23 O 0.960816 0.997660 0.000000 24 H 5.954892 5.860815 6.282425 0.000000 25 H 6.205232 5.845249 6.313318 1.535233 0.000000 26 O 6.494886 6.196703 6.702925 0.960918 0.987745 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.028839 -0.058794 2.363658 2 8 0 0.017618 -0.043307 1.402007 3 1 0 -2.372497 -1.535047 0.105492 4 1 0 -1.024889 -1.383806 0.877649 5 8 0 -1.638037 -2.054409 0.481453 6 1 0 0.946931 1.294596 0.908988 7 1 0 2.281534 1.518508 0.110999 8 8 0 1.523634 1.997116 0.493105 9 1 0 -1.389313 2.183708 -0.019730 10 1 0 -1.250624 0.979026 0.953155 11 8 0 -1.922565 1.606569 0.555383 12 1 0 1.271477 -1.044779 0.927852 13 1 0 1.494014 -2.288823 0.017690 14 8 0 1.983002 -1.657461 0.573742 15 1 0 -2.959343 0.527362 -0.200525 16 1 0 -4.381706 0.108243 -0.651177 17 8 0 -3.468801 -0.191167 -0.672143 18 1 0 4.384956 0.054344 -0.537087 19 1 0 2.977723 -0.501064 -0.230311 20 8 0 3.454647 0.247486 -0.685768 21 1 0 -0.104218 3.130830 -1.923982 22 1 0 0.494857 2.859551 -0.518083 23 8 0 -0.202241 3.383886 -1.002287 24 1 0 0.167213 -2.817862 -1.935395 25 1 0 -0.461049 -2.906974 -0.537438 26 8 0 0.239754 -3.303591 -1.109461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6745992 0.6463092 0.3900217 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 565.9582547994 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.770573944 A.U. after 10 cycles Convg = 0.3363D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172240 -0.000065862 0.000100389 2 8 0.001192354 0.000000446 -0.002248482 3 1 -0.001255757 -0.003935024 0.000010602 4 1 -0.000117449 0.004236707 -0.000642131 5 8 -0.000846156 -0.001966053 0.000041237 6 1 -0.001471237 -0.004019054 0.001793876 7 1 0.001835400 0.002980088 -0.000670569 8 8 -0.000540537 0.000367787 -0.000800270 9 1 0.002821297 0.003793703 0.000036253 10 1 -0.001382483 0.000734388 0.000883921 11 8 0.000514773 -0.003116700 -0.001394565 12 1 0.001248602 -0.000690331 -0.000602702 13 1 -0.002855668 -0.001070095 0.000931581 14 8 -0.001504592 0.002015850 0.000110626 15 1 -0.002196220 -0.000864344 0.004083670 16 1 0.001175105 -0.002093568 -0.000327076 17 8 -0.000111045 0.004683365 -0.001783841 18 1 -0.000728612 0.002360841 -0.000046499 19 1 0.001683741 0.001404746 0.003524949 20 8 0.001293026 -0.006123016 -0.002578994 21 1 0.000712975 -0.000157018 -0.000207352 22 1 -0.003343414 0.002099762 -0.000306575 23 8 0.000560149 -0.002503441 0.000342921 24 1 -0.000533033 0.000201175 -0.000099168 25 1 0.004149330 0.002124272 0.001339969 26 8 -0.000472791 -0.000398622 -0.001491771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123016 RMS 0.001993847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002507290 RMS 0.000806189 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.55D+00 RLast= 2.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00342 0.00389 0.00506 0.00516 0.00562 Eigenvalues --- 0.00582 0.00639 0.00683 0.00775 0.00839 Eigenvalues --- 0.00856 0.00890 0.01292 0.01857 0.03346 Eigenvalues --- 0.03968 0.04397 0.04776 0.05001 0.05606 Eigenvalues --- 0.06008 0.06083 0.06829 0.07150 0.07533 Eigenvalues --- 0.07811 0.08589 0.08715 0.09104 0.09293 Eigenvalues --- 0.09352 0.09940 0.10054 0.10250 0.10765 Eigenvalues --- 0.11025 0.11525 0.12534 0.12683 0.14231 Eigenvalues --- 0.14573 0.14846 0.15352 0.15893 0.17365 Eigenvalues --- 0.17563 0.18150 0.18772 0.19305 0.20202 Eigenvalues --- 0.20506 0.21063 0.21928 0.22589 0.24195 Eigenvalues --- 0.40569 0.42540 0.43141 0.43379 0.46496 Eigenvalues --- 0.47629 0.48576 0.49849 0.51710 0.53452 Eigenvalues --- 0.53661 0.53730 0.54456 0.55262 0.55303 Eigenvalues --- 0.55479 0.557611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.25393885D-04. Quartic linear search produced a step of 1.40848. Iteration 1 RMS(Cart)= 0.05187038 RMS(Int)= 0.00390199 Iteration 2 RMS(Cart)= 0.00285270 RMS(Int)= 0.00081775 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00081651 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81762 -0.00010 0.00001 -0.00040 -0.00039 1.81722 R2 3.35856 -0.00091 -0.03698 -0.01885 -0.05631 3.30226 R3 3.21624 0.00032 -0.02028 0.01735 -0.00321 3.21303 R4 3.19306 0.00035 -0.01883 0.01170 -0.00754 3.18552 R5 3.16208 0.00012 -0.04420 0.01064 -0.03354 3.12854 R6 1.84238 -0.00238 0.00005 -0.00265 -0.00221 1.84017 R7 3.59178 0.00156 0.06337 -0.00607 0.05777 3.64955 R8 1.87324 0.00061 0.00264 0.00326 0.00550 1.87875 R9 3.35409 -0.00170 -0.06629 -0.03780 -0.10408 3.25001 R10 1.88886 -0.00019 0.00187 0.00118 0.00277 1.89163 R11 1.84138 -0.00192 -0.00060 -0.00175 -0.00231 1.83907 R12 3.59869 0.00171 0.05954 -0.00441 0.05516 3.65385 R13 3.17602 0.00037 0.05163 -0.00099 0.05057 3.22659 R14 1.84013 -0.00072 -0.00058 -0.00119 -0.00151 1.83862 R15 3.69101 0.00066 0.04220 -0.00486 0.03761 3.72863 R16 1.89307 -0.00016 -0.00291 0.00120 -0.00209 1.89097 R17 3.16832 -0.00030 0.02582 -0.00798 0.01809 3.18640 R18 1.89637 0.00014 0.00161 0.00263 0.00426 1.90063 R19 1.83889 -0.00058 -0.00025 -0.00174 -0.00191 1.83698 R20 3.71916 0.00089 0.05618 0.00145 0.05768 3.77684 R21 3.25846 -0.00175 0.01350 -0.02768 -0.01416 3.24430 R22 1.88808 -0.00074 0.00062 -0.00300 -0.00210 1.88598 R23 1.81599 -0.00082 0.00126 -0.00226 -0.00100 1.81499 R24 1.81737 -0.00108 0.00015 -0.00256 -0.00240 1.81496 R25 1.88521 -0.00251 0.00134 -0.00455 -0.00319 1.88201 R26 1.81568 -0.00013 -0.00027 0.00008 -0.00020 1.81548 R27 1.88530 -0.00018 -0.00200 -0.00085 -0.00290 1.88241 R28 1.81587 0.00013 0.00084 -0.00019 0.00065 1.81652 R29 1.86657 0.00055 0.00391 0.00378 0.00773 1.87430 A1 1.86468 0.00037 0.00404 0.00370 0.00836 1.87305 A2 1.87120 0.00058 0.01186 0.00686 0.01910 1.89030 A3 1.85885 0.00057 0.00905 0.00721 0.01637 1.87522 A4 1.83893 0.00054 0.00539 0.00759 0.01284 1.85177 A5 2.54584 -0.00094 -0.01491 -0.01007 -0.02640 2.51944 A6 1.50846 -0.00072 -0.00673 -0.00727 -0.01407 1.49439 A7 1.47517 0.00026 0.00174 -0.00096 -0.00002 1.47515 A8 1.42757 0.00022 0.00895 0.00675 0.01529 1.44286 A9 1.55003 -0.00088 -0.02021 -0.01240 -0.03271 1.51732 A10 2.58540 -0.00111 -0.01445 -0.01479 -0.02921 2.55620 A11 2.89172 0.00061 0.00437 0.00009 0.00466 2.89638 A12 3.00727 0.00111 0.01186 0.01366 0.02406 3.03132 A13 1.83353 -0.00052 0.00815 -0.00322 0.00588 1.83941 A14 2.13421 -0.00079 -0.03527 -0.01680 -0.05249 2.08171 A15 1.71552 0.00073 0.01742 0.02107 0.03806 1.75358 A16 2.98696 0.00171 0.01217 0.01816 0.02899 3.01595 A17 2.90032 -0.00004 0.01621 -0.00296 0.01362 2.91394 A18 1.84077 -0.00110 0.00772 -0.01038 -0.00234 1.83843 A19 1.83156 -0.00024 0.00073 -0.00455 -0.00553 1.82603 A20 2.08544 0.00012 -0.01922 -0.00312 -0.02206 2.06337 A21 3.03311 -0.00168 -0.00752 -0.01971 -0.02727 3.00583 A22 2.98619 0.00092 -0.00211 0.00859 0.00649 2.99268 A23 1.81159 0.00007 0.00577 0.00072 0.00689 1.81848 A24 2.04190 -0.00056 -0.02091 -0.00521 -0.02554 2.01635 A25 1.76254 0.00007 0.01536 0.00105 0.01592 1.77846 A26 3.06033 -0.00018 -0.01976 -0.00204 -0.02180 3.03853 A27 2.95180 -0.00106 -0.00431 -0.01414 -0.01863 2.93317 A28 1.81468 0.00045 0.00686 0.00641 0.01294 1.82762 A29 1.73566 0.00014 0.02750 0.00816 0.03591 1.77157 A30 2.04716 0.00004 -0.00617 -0.00685 -0.01258 2.03459 A31 3.00766 0.00087 0.03091 -0.00065 0.03142 3.03908 A32 1.59205 -0.00090 -0.04544 0.00027 -0.04697 1.54507 A33 2.43304 -0.00177 -0.03032 -0.02725 -0.05887 2.37417 A34 1.82351 0.00176 -0.00072 0.01493 0.00991 1.83342 A35 3.01418 0.00079 0.03794 -0.01304 0.02572 3.03990 A36 2.29864 -0.00160 -0.01885 -0.03112 -0.05075 2.24789 A37 1.58609 -0.00008 -0.06510 0.01528 -0.05156 1.53452 A38 1.81438 0.00152 0.00546 0.01691 0.01942 1.83380 A39 2.99591 -0.00029 0.00529 -0.00272 0.00222 2.99813 A40 1.96355 -0.00095 -0.00046 -0.02068 -0.02115 1.94240 A41 1.42788 0.00092 -0.00836 0.01992 0.01153 1.43941 A42 1.82955 -0.00013 0.00021 -0.00032 -0.00007 1.82948 A43 3.04998 -0.00200 0.01174 -0.03217 -0.02117 3.02882 A44 1.85432 -0.00059 -0.03862 -0.00684 -0.04583 1.80849 A45 1.48414 0.00149 -0.02142 0.02214 0.00044 1.48458 A46 1.81444 0.00002 -0.00140 0.00206 0.00018 1.81461 D1 2.58541 0.00004 0.00889 0.01877 0.02719 2.61260 D2 -0.48411 -0.00019 -0.01414 0.00602 -0.00779 -0.49190 D3 0.73238 -0.00035 0.00133 0.01331 0.01412 0.74650 D4 -1.87529 0.00068 0.01492 0.02634 0.04047 -1.83483 D5 2.62883 0.00008 0.01081 0.02081 0.03139 2.66022 D6 -0.58498 0.00031 0.03367 0.03352 0.06631 -0.51866 D7 -1.82487 0.00070 0.02191 0.02982 0.05209 -1.77278 D8 0.78363 -0.00025 0.01064 0.01632 0.02744 0.81107 D9 2.70114 0.00015 0.02476 0.00594 0.03127 2.73241 D10 -1.72306 0.00034 0.02725 0.00786 0.03613 -1.68693 D11 0.85790 -0.00048 0.01068 -0.00255 0.00789 0.86579 D12 -0.43773 0.00023 0.02696 0.00160 0.02859 -0.40914 D13 2.69638 0.00004 0.01823 0.00143 0.01999 2.71637 D14 0.84654 -0.00040 0.01372 -0.00200 0.01154 0.85808 D15 -1.71003 0.00043 0.02525 0.00556 0.03123 -1.67879 D16 -0.44793 -0.00004 0.01605 0.00575 0.02266 -0.42527 D17 0.49902 -0.00034 0.00475 -0.01198 -0.00839 0.49063 D18 -1.42566 -0.00047 -0.00600 -0.02798 -0.03398 -1.45964 D19 -0.60291 0.00018 0.03617 0.00006 0.03782 -0.56509 D20 -2.59519 -0.00056 0.11712 -0.00974 0.10452 -2.49066 D21 -0.64288 0.00020 -0.02581 -0.00727 -0.03380 -0.67668 D22 1.56903 -0.00054 -0.05391 -0.01769 -0.07249 1.49654 D23 1.48326 0.00021 0.06610 0.01941 0.08424 1.56750 D24 -0.50179 0.00066 0.05771 0.01493 0.07273 -0.42906 D25 -0.72262 0.00043 -0.02998 -0.00045 -0.03067 -0.75329 D26 1.49473 -0.00016 -0.04790 -0.01224 -0.06055 1.43418 D27 0.53097 -0.00104 -0.00441 -0.02820 -0.03437 0.49660 D28 -1.52211 0.00006 0.00028 -0.01226 -0.01247 -1.53458 D29 -2.51430 -0.00109 0.11231 -0.02222 0.08786 -2.42644 D30 -0.60009 0.00040 0.04873 0.00524 0.05398 -0.54611 D31 0.90250 0.00043 -0.03505 -0.02430 -0.05933 0.84318 D32 2.96033 -0.00111 -0.03608 -0.04319 -0.07935 2.88098 D33 -0.96283 0.00032 0.02902 0.02316 0.05200 -0.91083 D34 -2.88619 0.00044 0.01605 0.02377 0.04009 -2.84610 D35 2.60261 0.00023 -0.06105 -0.00168 -0.06277 2.53984 D36 0.80980 -0.00004 -0.05801 -0.01026 -0.06814 0.74166 D37 -0.51061 0.00027 0.01204 -0.00969 0.00262 -0.50799 D38 1.61143 -0.00029 -0.00250 -0.01470 -0.01626 1.59517 D39 1.37529 -0.00013 0.01748 0.02301 0.04043 1.41572 D40 -0.57614 -0.00003 0.00939 0.02365 0.03312 -0.54302 D41 -0.55422 -0.00023 0.00276 -0.01072 -0.00806 -0.56228 D42 1.56393 0.00002 0.00889 -0.01274 -0.00219 1.56175 D43 0.34789 -0.00025 -0.00899 -0.01023 -0.01887 0.32901 D44 -1.54728 -0.00073 -0.04377 -0.02112 -0.06481 -1.61209 D45 1.15238 -0.00004 -0.00888 0.01236 0.00397 1.15635 D46 -0.64731 -0.00050 -0.00143 0.00390 0.00245 -0.64486 D47 -0.26902 -0.00044 -0.00544 0.01596 0.01094 -0.25807 D48 1.67145 0.00020 0.01732 0.02602 0.04367 1.71512 D49 0.64007 0.00044 -0.04278 -0.01085 -0.05395 0.58612 D50 3.12148 -0.00126 -0.09873 -0.03512 -0.13359 2.98788 D51 0.37924 0.00028 -0.04560 -0.00480 -0.05012 0.32911 D52 2.71067 -0.00105 -0.08914 -0.02804 -0.11691 2.59376 D53 -0.75104 -0.00039 0.06328 0.01288 0.07617 -0.67488 D54 -2.69215 0.00038 0.06569 0.02973 0.09541 -2.59674 D55 0.73439 0.00017 -0.02583 -0.00930 -0.03587 0.69852 D56 -1.10745 0.00042 0.01903 -0.00738 0.01127 -1.09618 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.291155 0.001800 NO RMS Displacement 0.054262 0.001200 NO Predicted change in Energy=-1.069979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.083150 -0.095777 -0.015909 2 8 0 0.072042 -0.044795 0.944307 3 1 0 2.865291 -0.045576 2.275354 4 1 0 1.622380 -0.615891 1.513502 5 8 0 2.491656 -0.872508 1.922062 6 1 0 -1.426436 0.596883 1.427732 7 1 0 -2.691383 0.121653 2.226740 8 8 0 -2.292754 0.910378 1.819172 9 1 0 0.132853 2.606117 2.342616 10 1 0 0.623716 1.488667 1.375297 11 8 0 0.876519 2.377933 1.758201 12 1 0 -0.484722 -1.510662 1.475438 13 1 0 -0.038307 -2.634321 2.471086 14 8 0 -0.773121 -2.381937 1.886873 15 1 0 2.329241 2.021108 2.536309 16 1 0 3.789264 2.423106 2.886936 17 8 0 3.151380 1.716212 3.012924 18 1 0 -3.752523 -2.210091 2.878613 19 1 0 -2.242017 -1.929699 2.651897 20 8 0 -3.065135 -1.571201 3.082957 21 1 0 -1.474462 2.751736 4.236831 22 1 0 -1.860545 2.213058 2.834828 23 8 0 -1.532321 3.020904 3.316414 24 1 0 1.338191 -2.222978 4.409972 25 1 0 1.974533 -2.095919 3.014617 26 8 0 1.576248 -2.751624 3.643233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961633 0.000000 3 H 3.604542 3.094176 0.000000 4 H 2.231333 1.747479 1.565409 0.000000 5 O 3.187467 2.737817 0.973774 0.994190 0.000000 6 H 2.200620 1.700261 4.421554 3.282295 4.213658 7 H 3.574183 3.051042 5.559403 4.434099 5.286310 8 O 3.166195 2.696295 5.265680 4.213218 5.106843 9 H 3.586829 2.997716 3.808178 3.645196 4.223937 10 H 2.176725 1.685705 2.861584 2.333580 3.059950 11 O 3.145814 2.679406 3.177430 3.095023 3.633302 12 H 2.132720 1.655551 3.742851 2.289530 3.076612 13 H 3.555854 3.008135 3.894971 2.783686 3.131473 14 O 3.095207 2.658000 4.341376 2.999459 3.596996 15 H 4.004990 3.449257 2.150961 2.915399 2.962548 16 H 5.339154 4.866423 2.705947 3.977085 3.670945 17 O 4.676663 4.106415 1.931257 3.166198 2.885600 18 H 5.249854 4.801807 6.988885 5.770147 6.457080 19 H 3.985832 3.438545 5.456767 4.237405 4.904892 20 O 4.657418 4.092141 6.176545 5.034740 5.719595 21 H 5.349793 4.588352 5.523206 5.324271 5.850075 22 H 4.151551 3.522338 5.267634 4.677566 5.412533 23 O 4.840230 4.195162 5.461328 5.140906 5.770204 24 H 5.068385 4.284675 3.410235 3.324609 3.056786 25 H 4.094141 3.480339 2.354542 2.137251 1.719833 26 O 4.761532 4.107768 3.294757 3.016494 2.707670 6 7 8 9 10 6 H 0.000000 7 H 1.569824 0.000000 8 O 1.001005 0.973192 0.000000 9 H 2.702853 3.763283 3.005511 0.000000 10 H 2.236325 3.685588 3.006200 1.557352 0.000000 11 O 2.930008 4.247382 3.493097 0.972958 1.000659 12 H 2.308862 2.845744 3.041145 4.252207 3.199161 13 H 3.668265 3.833264 4.251166 5.244806 4.317182 14 O 3.083991 3.172255 3.626735 5.090105 4.146617 15 H 4.166829 5.376842 4.807374 2.281200 2.130788 16 H 5.715582 6.908786 6.357626 3.701231 3.630278 17 O 4.972135 6.107257 5.631431 3.217569 3.020378 18 H 3.923627 2.643481 3.604257 6.211224 5.923870 19 H 2.923589 2.142600 2.960074 5.129258 4.639758 20 O 3.182090 1.933534 2.889976 5.312741 5.087879 21 H 3.540724 3.526854 3.147265 2.488517 3.766440 22 H 2.186410 2.331103 1.707437 2.090551 2.970947 23 O 3.074769 3.307033 2.697093 1.973103 3.280881 24 H 4.948588 5.147938 5.451048 5.389522 4.847270 25 H 4.619088 5.225815 5.355058 5.094360 4.166693 26 O 5.013686 5.336183 5.630864 5.699156 4.902134 11 12 13 14 15 11 O 0.000000 12 H 4.129661 0.000000 13 H 5.144687 1.566273 0.000000 14 O 5.039269 1.005770 0.972088 0.000000 15 H 1.686173 4.638667 5.223271 5.425240 0.000000 16 H 3.124126 5.977776 6.356162 6.701038 1.554415 17 O 2.680895 5.098805 5.421700 5.784853 0.998016 18 H 6.613117 3.624448 3.760512 3.144824 7.416743 19 H 5.392555 2.155860 2.320673 1.716810 6.043065 20 O 5.734742 3.040774 3.265929 2.709472 6.504060 21 H 3.436633 5.174254 5.847222 5.689357 4.230100 22 H 2.945815 4.196060 5.191334 4.816128 4.204791 23 O 2.940059 5.002173 5.910011 5.640094 4.064458 24 H 5.330423 3.527307 2.413137 3.293772 4.743950 25 H 4.774889 2.959651 2.153329 2.983826 4.159869 26 O 5.509567 3.238351 1.998618 2.956519 4.956940 16 17 18 19 20 16 H 0.000000 17 O 0.960452 0.000000 18 H 8.851279 7.943411 0.000000 19 H 7.441673 6.520102 1.552948 0.000000 20 O 7.935722 7.032570 0.960438 0.995919 0.000000 21 H 5.443989 4.895781 5.626193 5.001698 4.748626 22 H 5.653952 5.039639 4.811004 4.164303 3.979099 23 O 5.372251 4.871487 5.699498 5.045168 4.846798 24 H 5.469322 4.555942 5.316069 3.999341 4.644895 25 H 4.871461 3.989651 5.729808 4.235385 5.067371 26 O 5.678667 4.779110 5.410517 4.029572 4.821798 21 22 23 24 25 21 H 0.000000 22 H 1.550757 0.000000 23 O 0.960712 0.996127 0.000000 24 H 5.717409 5.691345 6.077335 0.000000 25 H 6.073642 5.771259 6.210554 1.538859 0.000000 26 O 6.320297 6.092055 6.564457 0.961263 0.991836 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.023173 -0.063490 2.397199 2 8 0 0.016054 -0.043487 1.435800 3 1 0 -2.472975 -1.337358 0.130212 4 1 0 -1.110876 -1.266155 0.898407 5 8 0 -1.770690 -1.897721 0.505745 6 1 0 1.071345 1.185564 0.919387 7 1 0 2.419962 1.301978 0.124385 8 8 0 1.707861 1.841197 0.510725 9 1 0 -1.217137 2.253579 -0.043736 10 1 0 -1.161371 1.066006 0.962199 11 8 0 -1.783360 1.735238 0.554060 12 1 0 1.173552 -1.120885 0.945635 13 1 0 1.283661 -2.356508 -0.010569 14 8 0 1.824093 -1.783354 0.558977 15 1 0 -2.917719 0.741106 -0.199669 16 1 0 -4.401028 0.435349 -0.549693 17 8 0 -3.513357 0.085344 -0.659266 18 1 0 4.416934 -0.327107 -0.463979 19 1 0 2.939475 -0.745779 -0.232731 20 8 0 3.517448 -0.070539 -0.682011 21 1 0 0.166126 3.043259 -1.955726 22 1 0 0.744125 2.779383 -0.541112 23 8 0 0.091764 3.338949 -1.044680 24 1 0 -0.119590 -2.667002 -1.949050 25 1 0 -0.753840 -2.794071 -0.552744 26 8 0 -0.100289 -3.221610 -1.164152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6908823 0.6337152 0.3938451 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 566.7522701572 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.771922305 A.U. after 9 cycles Convg = 0.7775D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022595 0.000180791 0.000126166 2 8 0.001067526 0.000111363 -0.002023487 3 1 -0.000937837 -0.002970578 -0.000147044 4 1 0.000674195 0.003560422 -0.000684098 5 8 -0.000318163 -0.000779895 -0.000660411 6 1 -0.002710808 -0.002445233 0.001346900 7 1 0.000896185 0.002272258 -0.000296652 8 8 0.001497280 0.000424403 -0.000366606 9 1 0.001711779 0.003246694 -0.000466821 10 1 -0.001990987 0.000640826 0.000624747 11 8 0.001769643 -0.002411960 -0.000284988 12 1 0.001893581 -0.002156627 0.001143837 13 1 -0.001452707 -0.000300860 0.000706116 14 8 -0.002745095 0.001798455 -0.000709358 15 1 -0.001365015 0.000914603 0.003377141 16 1 0.000549367 -0.001366819 -0.000736161 17 8 -0.000628180 0.002060971 -0.001373391 18 1 -0.000132701 0.000927632 -0.000735501 19 1 0.001461745 -0.001122965 0.002571869 20 8 0.000940018 -0.001850454 -0.001201968 21 1 0.000478263 -0.000227900 -0.000036720 22 1 -0.002805941 0.001972885 -0.000413588 23 8 0.000613527 -0.002958901 -0.000314200 24 1 -0.000230825 -0.000119654 -0.000270713 25 1 0.002565859 0.001142967 0.002047761 26 8 -0.000823307 -0.000542426 -0.001222830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560422 RMS 0.001524123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001932133 RMS 0.000595513 Search for a local minimum. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.26D+00 RLast= 4.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00310 0.00374 0.00506 0.00511 0.00558 Eigenvalues --- 0.00583 0.00637 0.00689 0.00765 0.00845 Eigenvalues --- 0.00858 0.00893 0.01333 0.02022 0.02622 Eigenvalues --- 0.04266 0.04580 0.04801 0.05158 0.05462 Eigenvalues --- 0.06131 0.06334 0.06784 0.07411 0.07503 Eigenvalues --- 0.07823 0.08654 0.08793 0.08993 0.09233 Eigenvalues --- 0.09293 0.09886 0.10108 0.10201 0.10548 Eigenvalues --- 0.11099 0.11578 0.12566 0.12820 0.14162 Eigenvalues --- 0.14502 0.14875 0.15503 0.15919 0.17135 Eigenvalues --- 0.17619 0.18308 0.18788 0.19474 0.20231 Eigenvalues --- 0.20533 0.21293 0.21838 0.22535 0.24219 Eigenvalues --- 0.40173 0.42711 0.43436 0.43697 0.46483 Eigenvalues --- 0.47366 0.48503 0.49854 0.51449 0.53469 Eigenvalues --- 0.53643 0.53737 0.54252 0.55256 0.55305 Eigenvalues --- 0.55477 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.64575329D-04. Quartic linear search produced a step of 0.82312. Iteration 1 RMS(Cart)= 0.04160383 RMS(Int)= 0.00512665 Iteration 2 RMS(Cart)= 0.00191034 RMS(Int)= 0.00093054 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00092981 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00092981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81722 -0.00014 -0.00032 -0.00033 -0.00066 1.81657 R2 3.30226 -0.00052 -0.04635 -0.00985 -0.05653 3.24572 R3 3.21303 0.00068 -0.00265 0.01689 0.01400 3.22703 R4 3.18552 0.00056 -0.00621 0.01364 0.00707 3.19259 R5 3.12854 0.00136 -0.02761 0.02743 -0.00008 3.12846 R6 1.84017 -0.00193 -0.00182 -0.00053 -0.00191 1.83826 R7 3.64955 0.00113 0.04755 -0.01385 0.03422 3.68377 R8 1.87875 0.00016 0.00453 0.00100 0.00526 1.88400 R9 3.25001 0.00014 -0.08567 -0.00518 -0.09075 3.15926 R10 1.89163 -0.00135 0.00228 -0.00392 -0.00190 1.88972 R11 1.83907 -0.00132 -0.00190 0.00111 -0.00088 1.83819 R12 3.65385 0.00118 0.04540 -0.01191 0.03334 3.68719 R13 3.22659 -0.00052 0.04162 -0.01260 0.02884 3.25543 R14 1.83862 -0.00070 -0.00124 0.00017 -0.00057 1.83806 R15 3.72863 0.00023 0.03096 -0.01201 0.01946 3.74808 R16 1.89097 0.00036 -0.00172 0.00048 -0.00158 1.88939 R17 3.18640 -0.00069 0.01489 -0.01200 0.00309 3.18950 R18 1.90063 -0.00035 0.00351 -0.00211 0.00148 1.90211 R19 1.83698 -0.00032 -0.00157 0.00052 -0.00109 1.83589 R20 3.77684 0.00035 0.04748 -0.00962 0.03782 3.81466 R21 3.24430 -0.00174 -0.01166 -0.02508 -0.03698 3.20732 R22 1.88598 -0.00088 -0.00173 -0.00042 -0.00191 1.88406 R23 1.81499 -0.00054 -0.00082 -0.00053 -0.00135 1.81364 R24 1.81496 -0.00036 -0.00198 -0.00020 -0.00218 1.81279 R25 1.88201 -0.00126 -0.00263 0.00179 -0.00110 1.88091 R26 1.81548 0.00006 -0.00016 0.00028 0.00011 1.81560 R27 1.88241 -0.00099 -0.00238 -0.00019 -0.00271 1.87970 R28 1.81652 -0.00022 0.00054 -0.00066 -0.00012 1.81640 R29 1.87430 0.00056 0.00636 0.00255 0.00903 1.88333 A1 1.87305 0.00025 0.00688 0.00262 0.01016 1.88321 A2 1.89030 0.00020 0.01572 0.00152 0.01751 1.90781 A3 1.87522 0.00034 0.01347 0.00308 0.01658 1.89180 A4 1.85177 0.00052 0.01057 0.00587 0.01607 1.86784 A5 2.51944 -0.00046 -0.02173 -0.00405 -0.02728 2.49216 A6 1.49439 -0.00040 -0.01158 -0.00308 -0.01448 1.47992 A7 1.47515 0.00002 -0.00002 -0.00152 -0.00304 1.47211 A8 1.44286 0.00003 0.01259 0.00216 0.01400 1.45687 A9 1.51732 -0.00042 -0.02693 -0.00512 -0.03172 1.48561 A10 2.55620 -0.00087 -0.02404 -0.00895 -0.03266 2.52354 A11 2.89638 0.00040 0.00384 0.00002 0.00409 2.90047 A12 3.03132 0.00073 0.01980 0.00858 0.02685 3.05817 A13 1.83941 -0.00050 0.00484 -0.00321 0.00290 1.84231 A14 2.08171 -0.00018 -0.04321 -0.00592 -0.04994 2.03177 A15 1.75358 0.00030 0.03133 0.01102 0.04222 1.79581 A16 3.01595 0.00118 0.02386 0.01033 0.03290 3.04885 A17 2.91394 -0.00008 0.01121 -0.00455 0.00742 2.92136 A18 1.83843 -0.00075 -0.00193 -0.00578 -0.00704 1.83138 A19 1.82603 -0.00001 -0.00455 -0.00387 -0.01098 1.81506 A20 2.06337 0.00014 -0.01816 -0.00071 -0.01871 2.04467 A21 3.00583 -0.00134 -0.02245 -0.01412 -0.03681 2.96902 A22 2.99268 0.00091 0.00534 0.00918 0.01511 3.00779 A23 1.81848 -0.00042 0.00567 -0.00287 0.00381 1.82230 A24 2.01635 -0.00006 -0.02103 0.00076 -0.01915 1.99720 A25 1.77846 0.00004 0.01310 -0.00015 0.01190 1.79036 A26 3.03853 0.00084 -0.01794 0.00707 -0.01027 3.02826 A27 2.93317 -0.00066 -0.01533 -0.00909 -0.02469 2.90848 A28 1.82762 -0.00023 0.01065 -0.00170 0.00861 1.83623 A29 1.77157 0.00015 0.02956 0.00320 0.03361 1.80519 A30 2.03459 0.00012 -0.01035 -0.00258 -0.01300 2.02159 A31 3.03908 -0.00026 0.02586 -0.00873 0.01851 3.05758 A32 1.54507 0.00021 -0.03867 0.00979 -0.03063 1.51444 A33 2.37417 -0.00157 -0.04846 -0.02354 -0.07279 2.30138 A34 1.83342 0.00038 0.00816 0.00239 0.00575 1.83917 A35 3.03990 -0.00058 0.02117 -0.01910 0.00250 3.04241 A36 2.24789 -0.00136 -0.04177 -0.02772 -0.06952 2.17837 A37 1.53452 0.00080 -0.04244 0.02378 -0.02049 1.51403 A38 1.83380 -0.00020 0.01598 -0.00193 0.01140 1.84520 A39 2.99813 -0.00023 0.00183 -0.00253 -0.00116 2.99697 A40 1.94240 -0.00066 -0.01741 -0.01595 -0.03313 1.90927 A41 1.43941 0.00100 0.00949 0.01826 0.02843 1.46784 A42 1.82948 -0.00021 -0.00006 -0.00038 -0.00001 1.82947 A43 3.02882 -0.00125 -0.01742 -0.02492 -0.04291 2.98591 A44 1.80849 -0.00038 -0.03772 0.00032 -0.03790 1.77059 A45 1.48458 0.00100 0.00036 0.02061 0.02121 1.50579 A46 1.81461 0.00011 0.00014 0.00004 -0.00009 1.81452 D1 2.61260 0.00002 0.02238 0.01529 0.03711 2.64971 D2 -0.49190 0.00006 -0.00641 0.01141 0.00557 -0.48634 D3 0.74650 -0.00022 0.01163 0.01296 0.02404 0.77054 D4 -1.83483 0.00057 0.03331 0.02095 0.05293 -1.78190 D5 2.66022 0.00015 0.02584 0.01698 0.04263 2.70286 D6 -0.51866 0.00011 0.05458 0.02090 0.07434 -0.44432 D7 -1.77278 0.00051 0.04288 0.02084 0.06419 -1.70859 D8 0.81107 -0.00027 0.02259 0.01242 0.03580 0.84687 D9 2.73241 0.00005 0.02574 0.00984 0.03608 2.76848 D10 -1.68693 0.00020 0.02974 0.01170 0.04242 -1.64451 D11 0.86579 -0.00016 0.00649 0.00775 0.01387 0.87966 D12 -0.40914 0.00008 0.02353 0.00870 0.03187 -0.37727 D13 2.71637 0.00007 0.01646 0.01001 0.02660 2.74297 D14 0.85808 -0.00019 0.00950 0.00778 0.01705 0.87513 D15 -1.67879 0.00018 0.02571 0.01035 0.03609 -1.64270 D16 -0.42527 0.00004 0.01865 0.01115 0.03078 -0.39449 D17 0.49063 -0.00045 -0.00690 -0.01720 -0.02537 0.46526 D18 -1.45964 -0.00037 -0.02797 -0.02571 -0.05399 -1.51363 D19 -0.56509 -0.00012 0.03113 0.00741 0.04030 -0.52479 D20 -2.49066 -0.00035 0.08604 0.00153 0.08404 -2.40662 D21 -0.67668 0.00014 -0.02782 -0.01029 -0.03892 -0.71560 D22 1.49654 -0.00013 -0.05967 -0.01315 -0.07399 1.42255 D23 1.56750 0.00000 0.06934 0.02024 0.08784 1.65535 D24 -0.42906 0.00049 0.05987 0.01920 0.07921 -0.34985 D25 -0.75329 0.00016 -0.02524 -0.00519 -0.03062 -0.78390 D26 1.43418 -0.00007 -0.04984 -0.01100 -0.06110 1.37308 D27 0.49660 -0.00065 -0.02829 -0.02502 -0.05499 0.44161 D28 -1.53458 -0.00016 -0.01026 -0.01545 -0.02590 -1.56047 D29 -2.42644 -0.00030 0.07232 -0.00273 0.06739 -2.35905 D30 -0.54611 -0.00020 0.04443 0.00847 0.05319 -0.49292 D31 0.84318 0.00022 -0.04883 -0.02306 -0.07157 0.77161 D32 2.88098 -0.00066 -0.06531 -0.03362 -0.09825 2.78273 D33 -0.91083 0.00023 0.04280 0.02682 0.06906 -0.84177 D34 -2.84610 0.00047 0.03300 0.02841 0.06127 -2.78483 D35 2.53984 0.00011 -0.05167 -0.01473 -0.06680 2.47305 D36 0.74166 -0.00006 -0.05609 -0.02180 -0.07792 0.66374 D37 -0.50799 0.00003 0.00216 -0.01341 -0.01162 -0.51961 D38 1.59517 -0.00018 -0.01338 -0.01377 -0.02629 1.56888 D39 1.41572 -0.00036 0.03328 0.01048 0.04408 1.45979 D40 -0.54302 0.00014 0.02727 0.01366 0.04067 -0.50235 D41 -0.56228 -0.00016 -0.00664 -0.01354 -0.02037 -0.58265 D42 1.56175 -0.00005 -0.00180 -0.01570 -0.01606 1.54568 D43 0.32901 -0.00028 -0.01553 -0.01150 -0.02606 0.30295 D44 -1.61209 -0.00038 -0.05335 -0.01308 -0.06615 -1.67824 D45 1.15635 0.00001 0.00327 0.00903 0.01257 1.16893 D46 -0.64486 -0.00034 0.00202 0.00430 0.00725 -0.63760 D47 -0.25807 0.00013 0.00901 0.01527 0.02444 -0.23364 D48 1.71512 0.00001 0.03595 0.01413 0.05021 1.76533 D49 0.58612 0.00040 -0.04441 -0.00540 -0.04985 0.53626 D50 2.98788 -0.00109 -0.10996 -0.02627 -0.13624 2.85164 D51 0.32911 0.00049 -0.04126 -0.00320 -0.04404 0.28507 D52 2.59376 -0.00072 -0.09623 -0.02506 -0.12158 2.47217 D53 -0.67488 -0.00017 0.06270 0.01788 0.08139 -0.59349 D54 -2.59674 0.00027 0.07853 0.03011 0.10887 -2.48787 D55 0.69852 -0.00001 -0.02953 -0.01489 -0.04530 0.65322 D56 -1.09618 0.00015 0.00928 -0.02007 -0.01128 -1.10746 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.236580 0.001800 NO RMS Displacement 0.043025 0.001200 NO Predicted change in Energy=-5.819740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091485 -0.087712 -0.039218 2 8 0 0.073859 -0.039198 0.920681 3 1 0 2.846285 -0.060757 2.272372 4 1 0 1.588489 -0.599494 1.505478 5 8 0 2.456482 -0.875431 1.910942 6 1 0 -1.437456 0.573373 1.427457 7 1 0 -2.700802 0.100535 2.219805 8 8 0 -2.308606 0.887884 1.804522 9 1 0 0.166416 2.594831 2.379225 10 1 0 0.631497 1.485654 1.387684 11 8 0 0.897067 2.366481 1.779170 12 1 0 -0.491575 -1.495285 1.469142 13 1 0 -0.054726 -2.602788 2.495118 14 8 0 -0.782847 -2.356610 1.900923 15 1 0 2.350012 2.000384 2.556104 16 1 0 3.836959 2.375153 2.822753 17 8 0 3.179140 1.706288 3.025222 18 1 0 -3.772262 -2.215045 2.815165 19 1 0 -2.245976 -1.944100 2.655717 20 8 0 -3.079640 -1.607798 3.083037 21 1 0 -1.449330 2.688281 4.250882 22 1 0 -1.867125 2.187974 2.844982 23 8 0 -1.525804 2.980993 3.338986 24 1 0 1.312959 -2.097785 4.403872 25 1 0 1.996607 -2.036481 3.022440 26 8 0 1.581631 -2.664573 3.675538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961286 0.000000 3 H 3.596262 3.084457 0.000000 4 H 2.211115 1.717563 1.568571 0.000000 5 O 3.164939 2.712341 0.972765 0.996972 0.000000 6 H 2.219421 1.707671 4.412078 3.246236 4.182768 7 H 3.596594 3.066919 5.549680 4.404353 5.257898 8 O 3.179875 2.704958 5.262291 4.181994 5.081995 9 H 3.612550 3.012313 3.774289 3.604086 4.184066 10 H 2.191607 1.689445 2.842419 2.297292 3.029701 11 O 3.158886 2.683648 3.151853 3.057773 3.599879 12 H 2.143915 1.655510 3.720800 2.265045 3.044741 13 H 3.573493 3.011209 3.863600 2.773578 3.103416 14 O 3.110707 2.658047 4.310395 2.977762 3.561915 15 H 4.024523 3.466320 2.138946 2.905701 2.949217 16 H 5.318379 4.858795 2.686636 3.954662 3.647385 17 O 4.705618 4.137461 1.949365 3.186914 2.903296 18 H 5.253722 4.807913 6.981457 5.750038 6.435017 19 H 4.021515 3.467079 5.442891 4.223049 4.879535 20 O 4.702677 4.132898 6.177952 5.029592 5.706033 21 H 5.337154 4.566124 5.470285 5.251196 5.781932 22 H 4.163353 3.525713 5.253656 4.637405 5.380563 23 O 4.841988 4.186727 5.431857 5.087285 5.724502 24 H 5.027270 4.231520 3.323230 3.274367 3.002747 25 H 4.098895 3.479007 2.277727 2.129006 1.671810 26 O 4.760269 4.093312 3.216843 2.995623 2.660863 6 7 8 9 10 6 H 0.000000 7 H 1.564428 0.000000 8 O 0.999999 0.972726 0.000000 9 H 2.750374 3.803665 3.060995 0.000000 10 H 2.261505 3.703403 3.029074 1.558759 0.000000 11 O 2.964614 4.274732 3.530330 0.972657 0.999822 12 H 2.275033 2.826804 3.015556 4.241491 3.186522 13 H 3.624892 3.792819 4.212089 5.203612 4.290999 14 O 3.039323 3.133337 3.586639 5.064251 4.126351 15 H 4.201799 5.406777 4.848222 2.269965 2.140899 16 H 5.745669 6.948363 6.404431 3.703763 3.622930 17 O 5.014908 6.148240 5.681131 3.206762 3.036560 18 H 3.892599 2.619998 3.576570 6.232025 5.926716 19 H 2.915476 2.139491 2.957802 5.147619 4.653061 20 O 3.192995 1.951176 2.908182 5.356708 5.120176 21 H 3.527705 3.519643 3.156654 2.474362 3.738189 22 H 2.191102 2.333081 1.722701 2.125500 2.976590 23 O 3.075449 3.306089 2.710806 1.983400 3.270715 24 H 4.853752 5.070803 5.365312 5.237785 4.733161 25 H 4.598706 5.222711 5.345101 5.021192 4.115992 26 O 4.965183 5.301340 5.590581 5.598623 4.833364 11 12 13 14 15 11 O 0.000000 12 H 4.115541 0.000000 13 H 5.110003 1.571633 0.000000 14 O 5.014431 1.006556 0.971510 0.000000 15 H 1.687810 4.634199 5.193811 5.406242 0.000000 16 H 3.119632 5.962278 6.327121 6.676972 1.556459 17 O 2.682602 5.113277 5.413598 5.785199 0.997004 18 H 6.623164 3.618389 3.751380 3.129295 7.437687 19 H 5.406308 2.165022 2.293739 1.697241 6.057391 20 O 5.771409 3.052113 3.238172 2.689493 6.540470 21 H 3.423229 5.114450 5.746568 5.605126 4.216689 22 H 2.967925 4.165509 5.134063 4.766566 4.231180 23 O 2.946347 4.960143 5.835649 5.577636 4.073874 24 H 5.195353 3.497426 2.401860 3.274774 4.613535 25 H 4.705399 2.982730 2.192428 3.014240 4.079049 26 O 5.419994 3.245551 2.018631 2.972348 4.858535 16 17 18 19 20 16 H 0.000000 17 O 0.959739 0.000000 18 H 8.886519 7.983919 0.000000 19 H 7.462302 6.549332 1.558327 0.000000 20 O 7.985674 7.082290 0.959286 0.995337 0.000000 21 H 5.484747 4.887666 5.612478 4.963684 4.741104 22 H 5.707197 5.072405 4.797605 4.153720 3.991835 23 O 5.421510 4.884651 5.685048 5.024147 4.851486 24 H 5.373796 4.455814 5.328904 3.968083 4.612984 25 H 4.784275 3.925139 5.775353 4.259405 5.094676 26 O 5.586822 4.698869 5.441184 4.026126 4.816147 21 22 23 24 25 21 H 0.000000 22 H 1.549650 0.000000 23 O 0.960772 0.994696 0.000000 24 H 5.528117 5.559748 5.914943 0.000000 25 H 5.975528 5.727647 6.138618 1.542558 0.000000 26 O 6.178251 6.010902 6.453049 0.961198 0.996615 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.017325 -0.058505 2.424451 2 8 0 0.014480 -0.038184 1.463384 3 1 0 -2.487407 -1.271279 0.146602 4 1 0 -1.121078 -1.203855 0.914073 5 8 0 -1.790773 -1.833235 0.527624 6 1 0 1.126848 1.138119 0.920164 7 1 0 2.473081 1.217120 0.127164 8 8 0 1.784473 1.778450 0.523297 9 1 0 -1.178772 2.262095 -0.072484 10 1 0 -1.133898 1.092990 0.957520 11 8 0 -1.745782 1.766330 0.542966 12 1 0 1.142649 -1.136634 0.952156 13 1 0 1.215889 -2.357617 -0.034690 14 8 0 1.771021 -1.808109 0.542979 15 1 0 -2.907062 0.796420 -0.204969 16 1 0 -4.412776 0.499938 -0.464754 17 8 0 -3.533750 0.164926 -0.654962 18 1 0 4.422869 -0.448073 -0.411215 19 1 0 2.924584 -0.841431 -0.241529 20 8 0 3.539113 -0.198799 -0.688826 21 1 0 0.249748 2.967935 -1.965520 22 1 0 0.837260 2.736429 -0.550370 23 8 0 0.193946 3.294931 -1.063831 24 1 0 -0.233851 -2.538934 -1.941075 25 1 0 -0.881865 -2.727135 -0.553940 26 8 0 -0.239420 -3.142257 -1.192829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7051854 0.6258963 0.3973517 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 567.7943613427 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.772690302 A.U. after 9 cycles Convg = 0.4799D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000115719 0.000332414 0.000078784 2 8 0.000644925 0.000098633 -0.000742075 3 1 -0.000441184 -0.001985446 -0.000267671 4 1 0.000940541 0.002590044 -0.001006675 5 8 0.000920325 0.000396630 -0.001378086 6 1 -0.002504807 -0.001123274 -0.000026115 7 1 0.000103302 0.001782825 0.000127406 8 8 0.002223081 0.000003026 0.000452375 9 1 0.000634823 0.002849721 -0.001100229 10 1 -0.002295907 0.000648110 0.000047426 11 8 0.002257136 -0.002283667 0.000560820 12 1 0.002185242 -0.002978339 0.002035342 13 1 -0.000073654 0.000353468 0.000468875 14 8 -0.002984327 0.001640184 -0.001463218 15 1 -0.001120467 0.002016239 0.002635966 16 1 0.000434977 -0.000610311 -0.000990222 17 8 -0.000649264 0.000143600 -0.000704817 18 1 -0.000163148 -0.000149337 -0.001198328 19 1 0.001597571 -0.002056902 0.001615898 20 8 0.000159968 0.000777384 0.000169014 21 1 0.000187471 -0.000212309 0.000020121 22 1 -0.002289954 0.001572059 -0.000770529 23 8 0.000873656 -0.002718601 -0.000124526 24 1 -0.000037182 -0.000191909 -0.000093644 25 1 -0.000098938 0.000126860 0.002783694 26 8 -0.000388469 -0.001021101 -0.001129584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984327 RMS 0.001357692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002108600 RMS 0.000520240 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.32D+00 RLast= 4.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00368 0.00502 0.00509 0.00552 Eigenvalues --- 0.00586 0.00636 0.00697 0.00760 0.00849 Eigenvalues --- 0.00857 0.00895 0.01344 0.02008 0.02635 Eigenvalues --- 0.04417 0.04695 0.04996 0.05237 0.05571 Eigenvalues --- 0.06197 0.06656 0.06771 0.07518 0.07587 Eigenvalues --- 0.07903 0.08755 0.08877 0.08954 0.09217 Eigenvalues --- 0.09331 0.09800 0.09957 0.10358 0.10455 Eigenvalues --- 0.11106 0.11628 0.12565 0.12813 0.14199 Eigenvalues --- 0.14486 0.14956 0.15650 0.15982 0.16876 Eigenvalues --- 0.17683 0.18510 0.18792 0.19664 0.20275 Eigenvalues --- 0.20563 0.21375 0.21594 0.22480 0.24221 Eigenvalues --- 0.39923 0.42913 0.43594 0.43847 0.46314 Eigenvalues --- 0.47414 0.48501 0.49873 0.51232 0.53466 Eigenvalues --- 0.53644 0.53759 0.54187 0.55259 0.55342 Eigenvalues --- 0.55480 0.557791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.85294328D-04. Quartic linear search produced a step of 0.33357. Iteration 1 RMS(Cart)= 0.01403278 RMS(Int)= 0.00199933 Iteration 2 RMS(Cart)= 0.00031768 RMS(Int)= 0.00024136 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00024134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81657 -0.00010 -0.00022 -0.00017 -0.00039 1.81617 R2 3.24572 -0.00007 -0.01886 -0.00065 -0.01960 3.22612 R3 3.22703 0.00060 0.00467 0.01456 0.01910 3.24613 R4 3.19259 0.00040 0.00236 0.01019 0.01248 3.20507 R5 3.12846 0.00169 -0.00003 0.02725 0.02721 3.15567 R6 1.83826 -0.00121 -0.00064 -0.00157 -0.00208 1.83618 R7 3.68377 0.00088 0.01141 -0.00742 0.00414 3.68790 R8 1.88400 0.00024 0.00175 0.00101 0.00269 1.88669 R9 3.15926 0.00211 -0.03027 0.02157 -0.00865 3.15061 R10 1.88972 -0.00123 -0.00063 -0.00327 -0.00404 1.88568 R11 1.83819 -0.00082 -0.00029 -0.00042 -0.00074 1.83744 R12 3.68719 0.00074 0.01112 -0.00623 0.00484 3.69203 R13 3.25543 -0.00090 0.00962 -0.01297 -0.00343 3.25200 R14 1.83806 -0.00059 -0.00019 -0.00037 -0.00033 1.83773 R15 3.74808 -0.00004 0.00649 -0.00783 -0.00111 3.74697 R16 1.88939 0.00047 -0.00053 -0.00024 -0.00083 1.88857 R17 3.18950 -0.00063 0.00103 -0.00965 -0.00858 3.18092 R18 1.90211 -0.00100 0.00050 -0.00424 -0.00375 1.89836 R19 1.83589 0.00000 -0.00036 0.00067 0.00032 1.83620 R20 3.81466 -0.00015 0.01262 -0.00974 0.00290 3.81756 R21 3.20732 -0.00105 -0.01234 -0.01470 -0.02714 3.18019 R22 1.88406 -0.00036 -0.00064 0.00079 0.00020 1.88427 R23 1.81364 0.00008 -0.00045 0.00017 -0.00028 1.81337 R24 1.81279 0.00055 -0.00073 0.00049 -0.00024 1.81255 R25 1.88091 0.00026 -0.00037 0.00173 0.00126 1.88217 R26 1.81560 0.00010 0.00004 -0.00003 0.00001 1.81561 R27 1.87970 -0.00098 -0.00090 0.00032 -0.00065 1.87905 R28 1.81640 -0.00017 -0.00004 -0.00005 -0.00009 1.81631 R29 1.88333 0.00032 0.00301 0.00059 0.00366 1.88699 A1 1.88321 0.00006 0.00339 0.00071 0.00427 1.88748 A2 1.90781 -0.00019 0.00584 -0.00226 0.00367 1.91147 A3 1.89180 0.00008 0.00553 0.00055 0.00608 1.89789 A4 1.86784 0.00041 0.00536 0.00394 0.00920 1.87703 A5 2.49216 0.00012 -0.00910 0.00156 -0.00793 2.48423 A6 1.47992 -0.00003 -0.00483 -0.00063 -0.00535 1.47456 A7 1.47211 -0.00011 -0.00101 0.00008 -0.00142 1.47069 A8 1.45687 -0.00009 0.00467 0.00026 0.00468 1.46154 A9 1.48561 0.00001 -0.01058 -0.00155 -0.01196 1.47365 A10 2.52354 -0.00049 -0.01089 -0.00448 -0.01528 2.50826 A11 2.90047 0.00009 0.00137 0.00107 0.00246 2.90293 A12 3.05817 0.00021 0.00896 0.00375 0.01238 3.07055 A13 1.84231 -0.00030 0.00097 -0.00399 -0.00271 1.83960 A14 2.03177 0.00047 -0.01666 0.00248 -0.01444 2.01734 A15 1.79581 -0.00041 0.01408 0.00199 0.01605 1.81186 A16 3.04885 0.00033 0.01098 0.00429 0.01491 3.06376 A17 2.92136 -0.00006 0.00248 -0.00176 0.00093 2.92229 A18 1.83138 -0.00018 -0.00235 -0.00421 -0.00635 1.82503 A19 1.81506 0.00007 -0.00366 -0.00127 -0.00576 1.80930 A20 2.04467 0.00018 -0.00624 0.00134 -0.00483 2.03984 A21 2.96902 -0.00066 -0.01228 -0.00619 -0.01857 2.95045 A22 3.00779 0.00066 0.00504 0.00763 0.01289 3.02068 A23 1.82230 -0.00056 0.00127 -0.00238 -0.00069 1.82161 A24 1.99720 0.00023 -0.00639 0.00246 -0.00347 1.99373 A25 1.79036 0.00008 0.00397 -0.00088 0.00260 1.79296 A26 3.02826 0.00142 -0.00343 0.01011 0.00683 3.03510 A27 2.90848 -0.00010 -0.00824 -0.00301 -0.01129 2.89719 A28 1.83623 -0.00053 0.00287 -0.00217 0.00065 1.83687 A29 1.80519 0.00014 0.01121 -0.00070 0.01075 1.81593 A30 2.02159 0.00015 -0.00434 0.00066 -0.00385 2.01774 A31 3.05758 -0.00095 0.00617 -0.00778 -0.00131 3.05627 A32 1.51444 0.00085 -0.01022 0.00937 -0.00117 1.51327 A33 2.30138 -0.00138 -0.02428 -0.01851 -0.04292 2.25845 A34 1.83917 -0.00033 0.00192 0.00357 0.00449 1.84366 A35 3.04241 -0.00117 0.00084 -0.01210 -0.01143 3.03098 A36 2.17837 -0.00114 -0.02319 -0.01776 -0.04094 2.13744 A37 1.51403 0.00094 -0.00683 0.01692 0.00974 1.52377 A38 1.84520 -0.00091 0.00380 -0.00068 0.00294 1.84814 A39 2.99697 -0.00018 -0.00039 -0.00121 -0.00181 2.99516 A40 1.90927 -0.00028 -0.01105 -0.00742 -0.01837 1.89090 A41 1.46784 0.00077 0.00948 0.01208 0.02194 1.48977 A42 1.82947 -0.00016 0.00000 0.00003 0.00031 1.82977 A43 2.98591 0.00015 -0.01431 -0.00755 -0.02195 2.96395 A44 1.77059 -0.00019 -0.01264 0.00122 -0.01160 1.75899 A45 1.50579 0.00006 0.00707 0.01141 0.01880 1.52459 A46 1.81452 0.00012 -0.00003 -0.00020 -0.00033 1.81420 D1 2.64971 0.00003 0.01238 0.01659 0.02884 2.67856 D2 -0.48634 0.00022 0.00186 0.01745 0.01941 -0.46693 D3 0.77054 -0.00005 0.00802 0.01620 0.02409 0.79463 D4 -1.78190 0.00042 0.01766 0.02074 0.03804 -1.74386 D5 2.70286 0.00018 0.01422 0.01555 0.02975 2.73261 D6 -0.44432 -0.00002 0.02480 0.01469 0.03926 -0.40506 D7 -1.70859 0.00023 0.02141 0.01625 0.03774 -1.67085 D8 0.84687 -0.00025 0.01194 0.01194 0.02404 0.87090 D9 2.76848 -0.00006 0.01203 0.00368 0.01576 2.78424 D10 -1.64451 -0.00001 0.01415 0.00422 0.01857 -1.62594 D11 0.87966 0.00016 0.00463 0.00599 0.01045 0.89011 D12 -0.37727 0.00001 0.01063 0.00583 0.01626 -0.36101 D13 2.74297 0.00008 0.00887 0.00651 0.01535 2.75833 D14 0.87513 0.00005 0.00569 0.00579 0.01138 0.88650 D15 -1.64270 -0.00010 0.01204 0.00374 0.01572 -1.62698 D16 -0.39449 0.00001 0.01027 0.00438 0.01485 -0.37963 D17 0.46526 -0.00051 -0.00846 -0.01866 -0.02740 0.43786 D18 -1.51363 -0.00005 -0.01801 -0.01976 -0.03786 -1.55149 D19 -0.52479 -0.00013 0.01344 0.00413 0.01791 -0.50688 D20 -2.40662 -0.00015 0.02803 -0.00515 0.02213 -2.38449 D21 -0.71560 0.00006 -0.01298 -0.00624 -0.01939 -0.73499 D22 1.42255 0.00026 -0.02468 -0.00428 -0.02933 1.39322 D23 1.65535 -0.00017 0.02930 0.00922 0.03804 1.69339 D24 -0.34985 0.00024 0.02642 0.01158 0.03798 -0.31187 D25 -0.78390 -0.00013 -0.01021 -0.00234 -0.01265 -0.79655 D26 1.37308 0.00003 -0.02038 -0.00344 -0.02383 1.34924 D27 0.44161 -0.00020 -0.01834 -0.02000 -0.03858 0.40303 D28 -1.56047 -0.00027 -0.00864 -0.01624 -0.02464 -1.58511 D29 -2.35905 0.00026 0.02248 -0.00447 0.01785 -2.34120 D30 -0.49292 -0.00037 0.01774 0.00400 0.02191 -0.47101 D31 0.77161 -0.00009 -0.02387 -0.02412 -0.04780 0.72381 D32 2.78273 -0.00016 -0.03277 -0.02950 -0.06196 2.72077 D33 -0.84177 0.00020 0.02304 0.02491 0.04764 -0.79413 D34 -2.78483 0.00032 0.02044 0.02625 0.04653 -2.73830 D35 2.47305 -0.00006 -0.02228 -0.01316 -0.03571 2.43733 D36 0.66374 -0.00015 -0.02599 -0.01742 -0.04345 0.62029 D37 -0.51961 -0.00014 -0.00388 -0.01608 -0.02030 -0.53990 D38 1.56888 -0.00007 -0.00877 -0.01469 -0.02332 1.54556 D39 1.45979 -0.00036 0.01470 0.01315 0.02808 1.48787 D40 -0.50235 0.00015 0.01357 0.01542 0.02887 -0.47348 D41 -0.58265 -0.00014 -0.00679 -0.01614 -0.02296 -0.60561 D42 1.54568 -0.00014 -0.00536 -0.01670 -0.02194 1.52374 D43 0.30295 -0.00010 -0.00869 -0.00610 -0.01440 0.28855 D44 -1.67824 -0.00001 -0.02207 -0.00417 -0.02598 -1.70423 D45 1.16893 0.00010 0.00419 0.01609 0.02038 1.18930 D46 -0.63760 -0.00003 0.00242 0.01413 0.01705 -0.62055 D47 -0.23364 0.00044 0.00815 0.02223 0.03041 -0.20322 D48 1.76533 -0.00004 0.01675 0.01947 0.03622 1.80155 D49 0.53626 0.00035 -0.01663 -0.00145 -0.01799 0.51828 D50 2.85164 -0.00089 -0.04545 -0.01727 -0.06273 2.78890 D51 0.28507 0.00057 -0.01469 -0.00444 -0.01906 0.26601 D52 2.47217 -0.00046 -0.04056 -0.01797 -0.05856 2.41361 D53 -0.59349 0.00004 0.02715 0.01579 0.04336 -0.55013 D54 -2.48787 0.00014 0.03632 0.02052 0.05693 -2.43094 D55 0.65322 -0.00028 -0.01511 -0.01967 -0.03500 0.61822 D56 -1.10746 -0.00010 -0.00376 -0.02368 -0.02761 -1.13507 Item Value Threshold Converged? Maximum Force 0.002109 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.057268 0.001800 NO RMS Displacement 0.014189 0.001200 NO Predicted change in Energy=-2.530859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.095122 -0.079178 -0.045062 2 8 0 0.076202 -0.033424 0.914740 3 1 0 2.837346 -0.061402 2.277359 4 1 0 1.580154 -0.586981 1.503131 5 8 0 2.449185 -0.870447 1.904653 6 1 0 -1.447947 0.567797 1.430753 7 1 0 -2.703391 0.096309 2.224954 8 8 0 -2.320716 0.881939 1.798601 9 1 0 0.175716 2.607721 2.386251 10 1 0 0.633899 1.493485 1.398595 11 8 0 0.905743 2.372691 1.788300 12 1 0 -0.493828 -1.498694 1.477452 13 1 0 -0.059787 -2.609731 2.499148 14 8 0 -0.788785 -2.356745 1.908626 15 1 0 2.348291 2.000886 2.572014 16 1 0 3.848710 2.344848 2.819393 17 8 0 3.173559 1.701217 3.044627 18 1 0 -3.769906 -2.197940 2.814800 19 1 0 -2.235247 -1.955392 2.669385 20 8 0 -3.065484 -1.612668 3.099813 21 1 0 -1.452037 2.692091 4.229303 22 1 0 -1.881212 2.189192 2.827860 23 8 0 -1.534447 2.982351 3.317134 24 1 0 1.317404 -2.099884 4.389861 25 1 0 2.013697 -2.036971 3.013362 26 8 0 1.590498 -2.666298 3.662946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961078 0.000000 3 H 3.593570 3.079193 0.000000 4 H 2.204560 1.707191 1.567225 0.000000 5 O 3.157389 2.703994 0.971664 0.998393 0.000000 6 H 2.231069 1.717779 4.413204 3.241626 4.181000 7 H 3.607693 3.075651 5.543229 4.397348 5.252262 8 O 3.187336 2.713727 5.265425 4.178733 5.082722 9 H 3.624528 3.025044 3.770988 3.599786 4.183091 10 H 2.201748 1.696052 2.836385 2.287938 3.023166 11 O 3.167015 2.690842 3.145644 3.048902 3.593563 12 H 2.163316 1.669908 3.715155 2.265674 3.039493 13 H 3.591755 3.027573 3.864784 2.788006 3.110222 14 O 3.128178 2.670923 4.307364 2.984688 3.562801 15 H 4.031441 3.470931 2.139866 2.903377 2.949593 16 H 5.307582 4.849298 2.665839 3.933765 3.624022 17 O 4.710919 4.139930 1.951555 3.186063 2.904775 18 H 5.254180 4.804987 6.964870 5.739234 6.423995 19 H 4.039681 3.480738 5.428820 4.217817 4.868863 20 O 4.715004 4.139897 6.158430 5.018304 5.691298 21 H 5.323892 4.555247 5.458079 5.232447 5.771933 22 H 4.159937 3.525836 5.256711 4.630668 5.382011 23 O 4.830405 4.178587 5.427535 5.072620 5.719133 24 H 5.024517 4.229339 3.305798 3.269728 2.994779 25 H 4.107048 3.488883 2.263398 2.138043 1.667232 26 O 4.762212 4.096065 3.203118 2.998077 2.655940 6 7 8 9 10 6 H 0.000000 7 H 1.558588 0.000000 8 O 0.997859 0.972334 0.000000 9 H 2.776787 3.823933 3.091250 0.000000 10 H 2.278599 3.711129 3.043639 1.557857 0.000000 11 O 2.987530 4.289339 3.554220 0.972483 0.999386 12 H 2.276600 2.825768 3.017958 4.258738 3.198612 13 H 3.628379 3.792951 4.218332 5.223984 4.304509 14 O 3.035753 3.127819 3.584409 5.079794 4.136233 15 H 4.215168 5.409932 4.863109 2.263369 2.138576 16 H 5.756805 6.952648 6.422143 3.707775 3.616420 17 O 5.024694 6.147043 5.693053 3.200355 3.033554 18 H 3.867348 2.597874 3.552248 6.232653 5.918256 19 H 2.918996 2.150850 2.969178 5.168647 4.662795 20 O 3.186944 1.953738 2.910481 5.369007 5.121305 21 H 3.513478 3.510183 3.152707 2.460394 3.714928 22 H 2.183701 2.328011 1.720886 2.145026 2.975330 23 O 3.065288 3.299777 2.708485 1.982814 3.255647 24 H 4.849743 5.067236 5.370457 5.242085 4.725162 25 H 4.612206 5.236735 5.364962 5.034343 4.120126 26 O 4.967313 5.304461 5.600300 5.607748 4.831786 11 12 13 14 15 11 O 0.000000 12 H 4.128322 0.000000 13 H 5.124654 1.570560 0.000000 14 O 5.025282 1.004571 0.971677 0.000000 15 H 1.683268 4.639263 5.202109 5.410201 0.000000 16 H 3.118490 5.952415 6.318762 6.666395 1.559090 17 O 2.678101 5.113237 5.416304 5.784265 0.997111 18 H 6.618615 3.606957 3.746224 3.119849 7.424380 19 H 5.419819 2.159125 2.278106 1.682882 6.055613 20 O 5.777006 3.042772 3.223220 2.675058 6.530337 21 H 3.408759 5.104266 5.748140 5.596087 4.203198 22 H 2.980180 4.165206 5.143471 4.764864 4.241416 23 O 2.943390 4.954501 5.840813 5.571880 4.073590 24 H 5.190521 3.481970 2.394033 3.264741 4.602566 25 H 4.708870 2.989388 2.211743 3.029291 4.075663 26 O 5.419834 3.237915 2.020165 2.972280 4.852524 16 17 18 19 20 16 H 0.000000 17 O 0.959593 0.000000 18 H 8.870189 7.966678 0.000000 19 H 7.451785 6.539632 1.560498 0.000000 20 O 7.971615 7.064739 0.959159 0.996003 0.000000 21 H 5.496030 4.876621 5.593366 4.964460 4.733910 22 H 5.732041 5.082894 4.776428 4.162696 3.991315 23 O 5.443577 4.886807 5.664365 5.029116 4.848247 24 H 5.350656 4.438845 5.326458 3.949968 4.594705 25 H 4.754496 3.914117 5.789249 4.263626 5.097606 26 O 5.560817 4.686533 5.447261 4.016077 4.806810 21 22 23 24 25 21 H 0.000000 22 H 1.549561 0.000000 23 O 0.960777 0.994352 0.000000 24 H 5.537022 5.573793 5.925615 0.000000 25 H 5.987809 5.750233 6.154283 1.543869 0.000000 26 O 6.187901 6.027099 6.464681 0.961151 0.998553 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011045 -0.047694 2.430210 2 8 0 0.010135 -0.031171 1.469274 3 1 0 -2.482602 -1.261785 0.145161 4 1 0 -1.121823 -1.184485 0.918787 5 8 0 -1.791111 -1.820004 0.538053 6 1 0 1.141710 1.135976 0.914232 7 1 0 2.480034 1.207815 0.118666 8 8 0 1.802414 1.774501 0.525029 9 1 0 -1.187172 2.272320 -0.083554 10 1 0 -1.136448 1.103258 0.944861 11 8 0 -1.751800 1.773338 0.531210 12 1 0 1.143263 -1.140407 0.945624 13 1 0 1.216911 -2.365352 -0.034552 14 8 0 1.771674 -1.809753 0.537902 15 1 0 -2.904095 0.803950 -0.221050 16 1 0 -4.410010 0.477928 -0.459153 17 8 0 -3.526777 0.169659 -0.672905 18 1 0 4.411808 -0.445984 -0.412510 19 1 0 2.916928 -0.864891 -0.254387 20 8 0 3.527104 -0.220432 -0.706469 21 1 0 0.256957 2.968603 -1.949894 22 1 0 0.855953 2.740571 -0.539098 23 8 0 0.208839 3.297750 -1.048540 24 1 0 -0.244871 -2.545561 -1.921908 25 1 0 -0.904865 -2.733431 -0.538925 26 8 0 -0.255818 -3.148992 -1.173870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7048496 0.6266435 0.3972748 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 567.7964595722 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.773075393 A.U. after 8 cycles Convg = 0.6550D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000153320 0.000307153 0.000031192 2 8 0.000231809 -0.000004727 0.000557559 3 1 0.000207741 -0.001017488 0.000111559 4 1 0.000993887 0.001847828 -0.001178152 5 8 0.000690079 0.000073329 -0.001586535 6 1 -0.001214644 -0.000798511 -0.001192475 7 1 -0.000452829 0.001258591 0.000594757 8 8 0.001793766 -0.000000534 0.000832116 9 1 0.000055787 0.002797604 -0.001233945 10 1 -0.002226357 0.000457914 -0.000543113 11 8 0.002177670 -0.002409918 0.000746424 12 1 0.002290306 -0.002249500 0.001326158 13 1 0.000332239 0.000534502 0.000260723 14 8 -0.002451655 0.001047009 -0.001196091 15 1 -0.000859866 0.002205529 0.002389554 16 1 0.000207327 -0.000353727 -0.001105176 17 8 -0.000393406 -0.000359888 -0.000331495 18 1 -0.000123234 -0.000348263 -0.001220816 19 1 0.001331659 -0.001676020 0.001342321 20 8 -0.000304058 0.001075994 0.000529500 21 1 0.000043858 -0.000209827 0.000062451 22 1 -0.001976826 0.001324053 -0.000944607 23 8 0.001010689 -0.002265334 0.000260769 24 1 0.000035245 -0.000138234 -0.000003574 25 1 -0.001519781 -0.000417000 0.003040620 26 8 0.000273913 -0.000680535 -0.001549726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040620 RMS 0.001225218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002188981 RMS 0.000436757 Search for a local minimum. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.52D+00 RLast= 2.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00361 0.00499 0.00507 0.00549 Eigenvalues --- 0.00585 0.00636 0.00696 0.00757 0.00844 Eigenvalues --- 0.00855 0.00889 0.01166 0.01940 0.02892 Eigenvalues --- 0.04472 0.04746 0.05049 0.05155 0.05658 Eigenvalues --- 0.06115 0.06251 0.06925 0.07188 0.07612 Eigenvalues --- 0.07940 0.08566 0.08802 0.08928 0.09114 Eigenvalues --- 0.09346 0.09640 0.09910 0.09974 0.10410 Eigenvalues --- 0.10981 0.11656 0.12488 0.12702 0.14198 Eigenvalues --- 0.14464 0.15066 0.15688 0.16073 0.16762 Eigenvalues --- 0.17721 0.18597 0.18711 0.19681 0.19911 Eigenvalues --- 0.20548 0.20960 0.21402 0.22358 0.24172 Eigenvalues --- 0.39776 0.43055 0.43631 0.43707 0.46708 Eigenvalues --- 0.47557 0.48566 0.50012 0.51308 0.53520 Eigenvalues --- 0.53763 0.53779 0.54293 0.55260 0.55292 Eigenvalues --- 0.55481 0.557591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.54321019D-04. Quartic linear search produced a step of 1.33788. Iteration 1 RMS(Cart)= 0.02755238 RMS(Int)= 0.00467639 Iteration 2 RMS(Cart)= 0.00095348 RMS(Int)= 0.00034813 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00034778 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81617 -0.00005 -0.00053 -0.00003 -0.00056 1.81561 R2 3.22612 0.00004 -0.02622 0.00377 -0.02271 3.20342 R3 3.24613 0.00021 0.02556 0.00283 0.02807 3.27421 R4 3.20507 0.00010 0.01670 0.00054 0.01725 3.22232 R5 3.15567 0.00107 0.03640 0.01684 0.05316 3.20883 R6 1.83618 -0.00010 -0.00278 0.00102 -0.00161 1.83457 R7 3.68790 0.00077 0.00554 0.00265 0.00837 3.69627 R8 1.88669 0.00016 0.00359 -0.00010 0.00324 1.88993 R9 3.15061 0.00219 -0.01157 0.03705 0.02549 3.17610 R10 1.88568 -0.00019 -0.00541 -0.00016 -0.00587 1.87981 R11 1.83744 -0.00016 -0.00099 0.00043 -0.00052 1.83693 R12 3.69203 0.00051 0.00648 0.00154 0.00803 3.70006 R13 3.25200 -0.00076 -0.00459 -0.00986 -0.01462 3.23739 R14 1.83773 -0.00025 -0.00044 0.00001 -0.00003 1.83769 R15 3.74697 -0.00009 -0.00148 -0.00294 -0.00401 3.74297 R16 1.88857 0.00054 -0.00110 0.00083 -0.00027 1.88830 R17 3.18092 -0.00037 -0.01148 -0.00484 -0.01626 3.16465 R18 1.89836 -0.00069 -0.00502 -0.00327 -0.00836 1.89000 R19 1.83620 -0.00006 0.00042 0.00008 0.00065 1.83686 R20 3.81756 -0.00037 0.00388 -0.00918 -0.00514 3.81242 R21 3.18019 -0.00035 -0.03630 -0.00079 -0.03723 3.14296 R22 1.88427 -0.00016 0.00027 0.00063 0.00097 1.88524 R23 1.81337 0.00017 -0.00037 0.00025 -0.00012 1.81325 R24 1.81255 0.00067 -0.00032 0.00131 0.00099 1.81354 R25 1.88217 0.00073 0.00168 0.00266 0.00421 1.88638 R26 1.81561 0.00013 0.00001 0.00019 0.00020 1.81581 R27 1.87905 -0.00066 -0.00087 -0.00064 -0.00164 1.87741 R28 1.81631 -0.00009 -0.00012 -0.00005 -0.00017 1.81614 R29 1.88699 -0.00064 0.00490 -0.00442 0.00052 1.88752 A1 1.88748 -0.00004 0.00571 -0.00086 0.00508 1.89256 A2 1.91147 -0.00031 0.00491 -0.00569 -0.00056 1.91091 A3 1.89789 -0.00005 0.00814 -0.00190 0.00628 1.90416 A4 1.87703 0.00026 0.01230 0.00195 0.01423 1.89126 A5 2.48423 0.00036 -0.01061 0.00656 -0.00456 2.47966 A6 1.47456 0.00017 -0.00716 0.00254 -0.00455 1.47001 A7 1.47069 -0.00013 -0.00190 0.00180 -0.00052 1.47018 A8 1.46154 -0.00011 0.00626 -0.00143 0.00462 1.46616 A9 1.47365 0.00015 -0.01600 0.00098 -0.01495 1.45870 A10 2.50826 -0.00022 -0.02044 -0.00004 -0.02051 2.48775 A11 2.90293 -0.00017 0.00329 0.00046 0.00362 2.90655 A12 3.07055 -0.00010 0.01656 -0.00248 0.01378 3.08433 A13 1.83960 -0.00010 -0.00363 -0.00217 -0.00555 1.83404 A14 2.01734 0.00056 -0.01932 0.00902 -0.01045 2.00689 A15 1.81186 -0.00061 0.02148 -0.00745 0.01370 1.82556 A16 3.06376 -0.00023 0.01995 -0.00485 0.01443 3.07820 A17 2.92229 -0.00019 0.00124 -0.00110 0.00028 2.92257 A18 1.82503 0.00019 -0.00850 0.00333 -0.00495 1.82008 A19 1.80930 0.00009 -0.00770 0.00271 -0.00601 1.80329 A20 2.03984 0.00013 -0.00646 0.00153 -0.00468 2.03516 A21 2.95045 -0.00023 -0.02484 0.00107 -0.02393 2.92653 A22 3.02068 0.00035 0.01724 0.00370 0.02112 3.04180 A23 1.82161 -0.00041 -0.00093 -0.00094 -0.00118 1.82042 A24 1.99373 0.00019 -0.00465 0.00351 -0.00033 1.99340 A25 1.79296 0.00021 0.00348 0.00145 0.00399 1.79696 A26 3.03510 0.00116 0.00914 0.01038 0.01942 3.05452 A27 2.89719 0.00010 -0.01510 0.00311 -0.01201 2.88518 A28 1.83687 -0.00053 0.00087 -0.00451 -0.00351 1.83336 A29 1.81593 0.00018 0.01438 -0.00072 0.01355 1.82948 A30 2.01774 0.00015 -0.00515 0.00374 -0.00184 2.01590 A31 3.05627 -0.00106 -0.00176 -0.00742 -0.00903 3.04724 A32 1.51327 0.00088 -0.00157 0.00711 0.00533 1.51860 A33 2.25845 -0.00122 -0.05743 -0.01662 -0.07420 2.18425 A34 1.84366 -0.00057 0.00601 -0.00710 -0.00182 1.84185 A35 3.03098 -0.00097 -0.01529 -0.00428 -0.02027 3.01071 A36 2.13744 -0.00093 -0.05477 -0.01038 -0.06516 2.07228 A37 1.52377 0.00068 0.01303 0.00520 0.01804 1.54181 A38 1.84814 -0.00091 0.00394 -0.01106 -0.00655 1.84159 A39 2.99516 -0.00015 -0.00243 0.00024 -0.00270 2.99246 A40 1.89090 -0.00010 -0.02458 0.00165 -0.02275 1.86815 A41 1.48977 0.00052 0.02935 0.00369 0.03361 1.52339 A42 1.82977 -0.00011 0.00041 -0.00137 -0.00038 1.82939 A43 2.96395 0.00087 -0.02937 0.01056 -0.01898 2.94498 A44 1.75899 -0.00009 -0.01551 0.00122 -0.01461 1.74438 A45 1.52459 -0.00032 0.02515 -0.00010 0.02554 1.55012 A46 1.81420 0.00005 -0.00044 -0.00035 -0.00089 1.81331 D1 2.67856 0.00004 0.03859 0.01410 0.05263 2.73119 D2 -0.46693 0.00017 0.02597 0.01761 0.04350 -0.42343 D3 0.79463 0.00004 0.03223 0.01531 0.04744 0.84207 D4 -1.74386 0.00028 0.05089 0.01672 0.06744 -1.67642 D5 2.73261 0.00015 0.03980 0.01099 0.05078 2.78339 D6 -0.40506 0.00001 0.05253 0.00745 0.05997 -0.34509 D7 -1.67085 0.00006 0.05049 0.00851 0.05900 -1.61185 D8 0.87090 -0.00018 0.03216 0.00862 0.04074 0.91164 D9 2.78424 -0.00010 0.02108 0.00381 0.02477 2.80901 D10 -1.62594 -0.00010 0.02484 0.00372 0.02866 -1.59727 D11 0.89011 0.00026 0.01397 0.01028 0.02385 0.91395 D12 -0.36101 0.00003 0.02175 0.01062 0.03197 -0.32904 D13 2.75833 0.00007 0.02054 0.00966 0.03008 2.78840 D14 0.88650 0.00015 0.01522 0.01004 0.02496 0.91146 D15 -1.62698 -0.00021 0.02103 0.00399 0.02488 -1.60211 D16 -0.37963 -0.00006 0.01987 0.00290 0.02291 -0.35672 D17 0.43786 -0.00039 -0.03666 -0.01768 -0.05465 0.38321 D18 -1.55149 0.00013 -0.05065 -0.01180 -0.06244 -1.61393 D19 -0.50688 -0.00011 0.02396 0.00846 0.03268 -0.47421 D20 -2.38449 0.00013 0.02960 0.01508 0.04410 -2.34039 D21 -0.73499 0.00000 -0.02594 -0.00691 -0.03292 -0.76791 D22 1.39322 0.00029 -0.03924 -0.00123 -0.04085 1.35237 D23 1.69339 -0.00015 0.05089 0.00774 0.05804 1.75142 D24 -0.31187 0.00008 0.05081 0.01071 0.06124 -0.25064 D25 -0.79655 -0.00020 -0.01692 -0.00518 -0.02224 -0.81878 D26 1.34924 0.00008 -0.03188 -0.00065 -0.03250 1.31674 D27 0.40303 0.00006 -0.05161 -0.01031 -0.06179 0.34123 D28 -1.58511 -0.00025 -0.03297 -0.01666 -0.04880 -1.63392 D29 -2.34120 0.00049 0.02389 0.01656 0.04095 -2.30025 D30 -0.47101 -0.00029 0.02932 0.00521 0.03504 -0.43597 D31 0.72381 -0.00029 -0.06394 -0.02771 -0.09118 0.63263 D32 2.72077 0.00008 -0.08289 -0.02105 -0.10347 2.61730 D33 -0.79413 0.00023 0.06374 0.03026 0.09325 -0.70088 D34 -2.73830 0.00013 0.06225 0.02750 0.08935 -2.64895 D35 2.43733 -0.00017 -0.04778 -0.02707 -0.07540 2.36194 D36 0.62029 -0.00022 -0.05813 -0.02682 -0.08516 0.53513 D37 -0.53990 -0.00015 -0.02715 -0.01661 -0.04464 -0.58454 D38 1.54556 -0.00002 -0.03121 -0.01249 -0.04379 1.50177 D39 1.48787 -0.00023 0.03756 0.01089 0.04895 1.53682 D40 -0.47348 0.00005 0.03862 0.00965 0.04816 -0.42532 D41 -0.60561 -0.00017 -0.03072 -0.01739 -0.04809 -0.65370 D42 1.52374 -0.00017 -0.02935 -0.01559 -0.04534 1.47841 D43 0.28855 0.00005 -0.01926 -0.00128 -0.02023 0.26832 D44 -1.70423 0.00010 -0.03476 0.00061 -0.03356 -1.73779 D45 1.18930 0.00012 0.02726 0.01585 0.04322 1.23252 D46 -0.62055 0.00013 0.02281 0.01623 0.03968 -0.58088 D47 -0.20322 0.00040 0.04069 0.02210 0.06283 -0.14039 D48 1.80155 -0.00005 0.04845 0.01801 0.06639 1.86794 D49 0.51828 0.00030 -0.02407 -0.00080 -0.02460 0.49368 D50 2.78890 -0.00079 -0.08393 -0.01715 -0.10102 2.68789 D51 0.26601 0.00048 -0.02550 -0.00852 -0.03400 0.23201 D52 2.41361 -0.00040 -0.07835 -0.01921 -0.09749 2.31613 D53 -0.55013 0.00010 0.05801 0.02104 0.07983 -0.47030 D54 -2.43094 0.00007 0.07616 0.01840 0.09472 -2.33622 D55 0.61822 -0.00034 -0.04683 -0.02402 -0.07129 0.54693 D56 -1.13507 -0.00017 -0.03694 -0.02526 -0.06251 -1.19758 Item Value Threshold Converged? Maximum Force 0.002189 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.105426 0.001800 NO RMS Displacement 0.028149 0.001200 NO Predicted change in Energy=-3.745508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.101615 -0.064381 -0.047525 2 8 0 0.082944 -0.023206 0.912192 3 1 0 2.827645 -0.055391 2.289361 4 1 0 1.576580 -0.566972 1.501252 5 8 0 2.447922 -0.857921 1.896637 6 1 0 -1.460763 0.564195 1.435599 7 1 0 -2.704307 0.094672 2.238529 8 8 0 -2.335508 0.875642 1.792466 9 1 0 0.183638 2.639317 2.385899 10 1 0 0.636790 1.508862 1.415835 11 8 0 0.916778 2.388544 1.798270 12 1 0 -0.495670 -1.507424 1.500109 13 1 0 -0.066463 -2.631586 2.501028 14 8 0 -0.799479 -2.361533 1.922593 15 1 0 2.340310 2.014691 2.597195 16 1 0 3.855695 2.305557 2.815268 17 8 0 3.156577 1.703603 3.079055 18 1 0 -3.759644 -2.165632 2.820441 19 1 0 -2.217760 -1.971331 2.698732 20 8 0 -3.040915 -1.613061 3.135222 21 1 0 -1.465409 2.713707 4.185017 22 1 0 -1.905435 2.198595 2.792325 23 8 0 -1.552600 2.994856 3.270329 24 1 0 1.330979 -2.155673 4.367615 25 1 0 2.033762 -2.059139 2.996807 26 8 0 1.605456 -2.704217 3.627750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960782 0.000000 3 H 3.590593 3.070996 0.000000 4 H 2.197004 1.695175 1.564607 0.000000 5 O 3.148750 2.694253 0.970812 1.000109 0.000000 6 H 2.244056 1.732635 4.416247 3.241804 4.184828 7 H 3.622781 3.088985 5.534220 4.394011 5.250694 8 O 3.195118 2.726118 5.269903 4.179757 5.088939 9 H 3.638443 3.044828 3.776446 3.605991 4.194882 10 H 2.214255 1.705178 2.830156 2.280260 3.018780 11 O 3.176207 2.701287 3.140924 3.042800 3.590767 12 H 2.198703 1.698041 3.711569 2.275669 3.040366 13 H 3.621314 3.057837 3.880393 2.821661 3.135811 14 O 3.157569 2.695803 4.313797 3.007264 3.578706 15 H 4.040896 3.476774 2.148836 2.906778 2.958760 16 H 5.282548 4.824778 2.628220 3.895180 3.582359 17 O 4.715301 4.138161 1.955983 3.184551 2.908901 18 H 5.248791 4.795507 6.937402 5.724618 6.410725 19 H 4.069138 3.504305 5.412442 4.219383 4.863294 20 O 4.733263 4.150662 6.130401 5.008534 5.677294 21 H 5.299788 4.538663 5.449011 5.217196 5.771253 22 H 4.148983 3.524904 5.266447 4.630297 5.394095 23 O 4.806611 4.164674 5.427048 5.060436 5.721459 24 H 5.037688 4.247935 3.312149 3.286385 3.006236 25 H 4.120704 3.506612 2.268421 2.161542 1.680722 26 O 4.768429 4.108542 3.209566 3.015070 2.667454 6 7 8 9 10 6 H 0.000000 7 H 1.552917 0.000000 8 O 0.994753 0.972059 0.000000 9 H 2.813051 3.851904 3.131902 0.000000 10 H 2.300546 3.720173 3.062250 1.557017 0.000000 11 O 3.018688 4.309052 3.586959 0.972466 0.999245 12 H 2.286300 2.826668 3.024811 4.294362 3.222972 13 H 3.645851 3.802579 4.236894 5.278089 4.337686 14 O 3.038807 3.124280 3.585474 5.117585 4.159282 15 H 4.231004 5.409554 4.879375 2.255225 2.133883 16 H 5.761992 6.946529 6.435976 3.712110 3.599235 17 O 5.031801 6.135560 5.701213 3.192866 3.025484 18 H 3.828132 2.561509 3.512014 6.231038 5.899445 19 H 2.932139 2.171838 2.990056 5.207941 4.680387 20 O 3.182144 1.957987 2.914486 5.389058 5.121348 21 H 3.489946 3.490419 3.140040 2.441662 3.679573 22 H 2.170185 2.317624 1.713151 2.173394 2.972097 23 O 3.046765 3.286656 2.699646 1.980693 3.231215 24 H 4.877317 5.087297 5.409565 5.313711 4.756440 25 H 4.640145 5.259580 5.399435 5.086419 4.145073 26 O 4.988962 5.323322 5.631594 5.667197 4.856019 11 12 13 14 15 11 O 0.000000 12 H 4.154814 0.000000 13 H 5.163559 1.565183 0.000000 14 O 5.052151 1.000148 0.972023 0.000000 15 H 1.674662 4.653136 5.233517 5.428140 0.000000 16 H 3.111014 5.933199 6.313276 6.652011 1.558381 17 O 2.669504 5.112990 5.432860 5.789051 0.997625 18 H 6.607138 3.581904 3.736138 3.099530 7.398269 19 H 5.444692 2.148837 2.259005 1.663181 6.055963 20 O 5.784774 3.027048 3.207329 2.656071 6.512115 21 H 3.387788 5.095789 5.776247 5.596435 4.182499 22 H 2.998185 4.170352 5.176613 4.772247 4.254203 23 O 2.938094 4.951898 5.870032 5.574449 4.070452 24 H 5.236698 3.461136 2.379807 3.249517 4.641667 25 H 4.739834 2.990404 2.232585 3.045100 4.104845 26 O 5.455043 3.220854 2.017446 2.967946 4.885709 16 17 18 19 20 16 H 0.000000 17 O 0.959531 0.000000 18 H 8.830908 7.929184 0.000000 19 H 7.429146 6.521754 1.558837 0.000000 20 O 7.938587 7.029389 0.959684 0.998231 0.000000 21 H 5.509714 4.858622 5.561791 4.972389 4.722839 22 H 5.762168 5.094231 4.741873 4.182653 3.991943 23 O 5.471003 4.886744 5.630637 5.043032 4.844195 24 H 5.355982 4.459507 5.320553 3.925901 4.574569 25 H 4.733177 3.927557 5.797068 4.262863 5.096125 26 O 5.551715 4.704883 5.452166 4.002146 4.798121 21 22 23 24 25 21 H 0.000000 22 H 1.548726 0.000000 23 O 0.960886 0.993484 0.000000 24 H 5.618184 5.649386 6.003917 0.000000 25 H 6.036232 5.804083 6.203198 1.543482 0.000000 26 O 6.252572 6.087845 6.525373 0.961061 0.998830 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003689 -0.028090 2.432041 2 8 0 -0.001920 -0.019484 1.471299 3 1 0 -2.465646 -1.274134 0.134542 4 1 0 -1.118030 -1.171479 0.922825 5 8 0 -1.780234 -1.821764 0.550220 6 1 0 1.143691 1.150939 0.905870 7 1 0 2.470666 1.227747 0.102883 8 8 0 1.802164 1.792531 0.525995 9 1 0 -1.227671 2.286267 -0.094594 10 1 0 -1.156411 1.108457 0.921273 11 8 0 -1.784687 1.768794 0.511743 12 1 0 1.157343 -1.135209 0.928516 13 1 0 1.252690 -2.372197 -0.025719 14 8 0 1.798312 -1.792935 0.532473 15 1 0 -2.909541 0.792241 -0.253463 16 1 0 -4.403189 0.398970 -0.460593 17 8 0 -3.513121 0.144010 -0.712531 18 1 0 4.392723 -0.384996 -0.412951 19 1 0 2.915530 -0.863869 -0.276745 20 8 0 3.507553 -0.205068 -0.737129 21 1 0 0.235862 2.989727 -1.918033 22 1 0 0.850272 2.765583 -0.514177 23 8 0 0.192069 3.315793 -1.015224 24 1 0 -0.209181 -2.610724 -1.888384 25 1 0 -0.889314 -2.771674 -0.512212 26 8 0 -0.224649 -3.195323 -1.125730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6995822 0.6291621 0.3955198 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 567.2418078965 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.773565010 A.U. after 9 cycles Convg = 0.2943D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000158842 0.000189224 -0.000063073 2 8 -0.000523061 -0.000107398 0.002460328 3 1 0.000755665 -0.000200903 0.000560988 4 1 0.001039754 0.000903796 -0.001420100 5 8 0.000186740 -0.000497644 -0.001071069 6 1 0.000783182 -0.000860339 -0.002541005 7 1 -0.000753065 0.000640316 0.001014225 8 8 0.000537143 0.000095169 0.001267928 9 1 -0.000509181 0.002557070 -0.001468049 10 1 -0.001949790 0.000327166 -0.001293107 11 8 0.001655750 -0.002540532 0.000877544 12 1 0.002297424 -0.000336050 -0.000560526 13 1 0.000652238 0.000431599 0.000015166 14 8 -0.001313924 -0.000286777 -0.000301476 15 1 -0.000836579 0.001659758 0.002317601 16 1 0.000366364 -0.000199203 -0.000952568 17 8 -0.000029776 -0.000235894 -0.000316030 18 1 -0.000238148 -0.000047838 -0.000721768 19 1 0.000603546 -0.000070112 0.001612164 20 8 -0.000543698 -0.000021496 -0.000118524 21 1 -0.000102240 -0.000119396 0.000037072 22 1 -0.001619836 0.000607804 -0.001386545 23 8 0.001286490 -0.001118621 0.001241175 24 1 0.000099538 -0.000048585 0.000210308 25 1 -0.002514449 -0.000644808 0.002445410 26 8 0.000828753 -0.000076306 -0.001846069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557070 RMS 0.001116873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001530624 RMS 0.000400375 Search for a local minimum. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 1.31D+00 RLast= 4.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00352 0.00496 0.00503 0.00546 Eigenvalues --- 0.00584 0.00635 0.00696 0.00754 0.00837 Eigenvalues --- 0.00853 0.00882 0.01110 0.02007 0.03067 Eigenvalues --- 0.04548 0.04753 0.04807 0.05234 0.05680 Eigenvalues --- 0.05817 0.06280 0.06976 0.07339 0.07694 Eigenvalues --- 0.08014 0.08269 0.08783 0.08905 0.09306 Eigenvalues --- 0.09323 0.09668 0.09901 0.09962 0.10395 Eigenvalues --- 0.11042 0.11701 0.12556 0.12721 0.14166 Eigenvalues --- 0.14404 0.15146 0.15733 0.16273 0.16997 Eigenvalues --- 0.17812 0.18493 0.18795 0.19542 0.19991 Eigenvalues --- 0.20575 0.21029 0.21260 0.22218 0.24139 Eigenvalues --- 0.39781 0.43277 0.43707 0.44329 0.47183 Eigenvalues --- 0.47604 0.48641 0.49956 0.51576 0.53583 Eigenvalues --- 0.53765 0.53811 0.54405 0.55257 0.55281 Eigenvalues --- 0.55478 0.557551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48774269D-04. Quartic linear search produced a step of 0.55084. Iteration 1 RMS(Cart)= 0.01854313 RMS(Int)= 0.00185568 Iteration 2 RMS(Cart)= 0.00043279 RMS(Int)= 0.00021636 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00021635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81561 0.00005 -0.00031 0.00011 -0.00020 1.81542 R2 3.20342 0.00024 -0.01251 0.00339 -0.00930 3.19412 R3 3.27421 -0.00043 0.01546 -0.00540 0.00995 3.28416 R4 3.22232 -0.00037 0.00950 -0.00618 0.00335 3.22567 R5 3.20883 -0.00024 0.02928 0.00086 0.03017 3.23901 R6 1.83457 0.00086 -0.00089 0.00081 0.00000 1.83457 R7 3.69627 0.00062 0.00461 0.01233 0.01703 3.71331 R8 1.88993 0.00013 0.00179 -0.00004 0.00157 1.89151 R9 3.17610 0.00139 0.01404 0.02237 0.03633 3.21244 R10 1.87981 0.00140 -0.00323 0.00219 -0.00115 1.87866 R11 1.83693 0.00044 -0.00029 0.00005 -0.00020 1.83673 R12 3.70006 0.00025 0.00442 0.00995 0.01440 3.71446 R13 3.23739 -0.00033 -0.00805 -0.00096 -0.00912 3.22827 R14 1.83769 0.00006 -0.00002 -0.00028 -0.00014 1.83756 R15 3.74297 -0.00012 -0.00221 0.00353 0.00149 3.74446 R16 1.88830 0.00038 -0.00015 0.00048 0.00036 1.88866 R17 3.16465 0.00014 -0.00896 0.00171 -0.00719 3.15747 R18 1.89000 0.00042 -0.00460 0.00015 -0.00442 1.88558 R19 1.83686 -0.00015 0.00036 -0.00022 0.00024 1.83710 R20 3.81242 -0.00060 -0.00283 -0.00255 -0.00529 3.80713 R21 3.14296 0.00073 -0.02051 0.00708 -0.01350 3.12946 R22 1.88524 0.00019 0.00054 0.00059 0.00119 1.88643 R23 1.81325 0.00040 -0.00007 0.00084 0.00077 1.81402 R24 1.81354 0.00044 0.00055 0.00065 0.00120 1.81474 R25 1.88638 0.00054 0.00232 0.00065 0.00290 1.88928 R26 1.81581 0.00006 0.00011 0.00001 0.00012 1.81594 R27 1.87741 0.00042 -0.00090 0.00061 -0.00039 1.87702 R28 1.81614 0.00011 -0.00009 0.00025 0.00015 1.81629 R29 1.88752 -0.00153 0.00029 -0.00454 -0.00432 1.88320 A1 1.89256 -0.00016 0.00280 -0.00085 0.00204 1.89460 A2 1.91091 -0.00038 -0.00031 -0.00441 -0.00457 1.90634 A3 1.90416 -0.00017 0.00346 -0.00168 0.00180 1.90597 A4 1.89126 0.00003 0.00784 0.00086 0.00874 1.90000 A5 2.47966 0.00055 -0.00251 0.00528 0.00250 2.48216 A6 1.47001 0.00036 -0.00251 0.00258 -0.00004 1.46997 A7 1.47018 -0.00012 -0.00028 0.00120 0.00093 1.47111 A8 1.46616 -0.00007 0.00254 -0.00091 0.00170 1.46786 A9 1.45870 0.00026 -0.00823 0.00087 -0.00753 1.45117 A10 2.48775 0.00014 -0.01130 0.00081 -0.01059 2.47717 A11 2.90655 -0.00037 0.00199 0.00067 0.00253 2.90907 A12 3.08433 -0.00052 0.00759 -0.00399 0.00339 3.08772 A13 1.83404 0.00019 -0.00306 0.00012 -0.00285 1.83119 A14 2.00689 0.00047 -0.00575 0.00589 0.00024 2.00713 A15 1.82556 -0.00066 0.00754 -0.00724 -0.00001 1.82554 A16 3.07820 -0.00084 0.00795 -0.00598 0.00148 3.07967 A17 2.92257 -0.00026 0.00015 0.00135 0.00158 2.92415 A18 1.82008 0.00051 -0.00273 0.00481 0.00218 1.82226 A19 1.80329 0.00006 -0.00331 0.00304 -0.00074 1.80255 A20 2.03516 0.00008 -0.00258 -0.00025 -0.00268 2.03247 A21 2.92653 0.00036 -0.01318 0.00270 -0.01069 2.91583 A22 3.04180 -0.00006 0.01163 0.00117 0.01281 3.05461 A23 1.82042 -0.00005 -0.00065 0.00117 0.00084 1.82126 A24 1.99340 0.00005 -0.00018 0.00205 0.00237 1.99577 A25 1.79696 0.00030 0.00220 0.00363 0.00527 1.80222 A26 3.05452 0.00037 0.01070 0.00430 0.01481 3.06933 A27 2.88518 0.00018 -0.00661 0.00346 -0.00322 2.88196 A28 1.83336 -0.00025 -0.00193 -0.00204 -0.00380 1.82956 A29 1.82948 0.00005 0.00746 0.00109 0.00828 1.83776 A30 2.01590 0.00017 -0.00101 0.00427 0.00300 2.01891 A31 3.04724 -0.00079 -0.00498 -0.00192 -0.00683 3.04041 A32 1.51860 0.00057 0.00293 -0.00011 0.00262 1.52122 A33 2.18425 -0.00097 -0.04087 -0.01674 -0.05776 2.12649 A34 1.84185 -0.00027 -0.00100 -0.00320 -0.00475 1.83709 A35 3.01071 -0.00023 -0.01116 0.00414 -0.00743 3.00329 A36 2.07228 -0.00057 -0.03589 -0.00708 -0.04299 2.02929 A37 1.54181 0.00017 0.00994 -0.00636 0.00340 1.54521 A38 1.84159 -0.00020 -0.00361 -0.00407 -0.00754 1.83405 A39 2.99246 -0.00013 -0.00149 0.00088 -0.00101 2.99145 A40 1.86815 0.00011 -0.01253 0.00471 -0.00764 1.86051 A41 1.52339 0.00004 0.01852 -0.00155 0.01708 1.54046 A42 1.82939 0.00003 -0.00021 -0.00079 -0.00067 1.82872 A43 2.94498 0.00144 -0.01045 0.01485 0.00415 2.94913 A44 1.74438 0.00009 -0.00805 -0.00196 -0.01020 1.73418 A45 1.55012 -0.00059 0.01407 -0.00669 0.00727 1.55739 A46 1.81331 0.00001 -0.00049 0.00078 0.00038 1.81369 D1 2.73119 0.00005 0.02899 0.01102 0.04001 2.77120 D2 -0.42343 0.00003 0.02396 0.01267 0.03655 -0.38688 D3 0.84207 0.00011 0.02613 0.01197 0.03811 0.88018 D4 -1.67642 0.00004 0.03715 0.01231 0.04952 -1.62690 D5 2.78339 0.00008 0.02797 0.00857 0.03652 2.81991 D6 -0.34509 0.00010 0.03303 0.00689 0.03996 -0.30513 D7 -1.61185 -0.00013 0.03250 0.00645 0.03897 -1.57288 D8 0.91164 -0.00004 0.02244 0.00733 0.02970 0.94134 D9 2.80901 -0.00010 0.01364 0.00859 0.02213 2.83113 D10 -1.59727 -0.00016 0.01579 0.00853 0.02428 -1.57299 D11 0.91395 0.00033 0.01314 0.01357 0.02639 0.94034 D12 -0.32904 0.00007 0.01761 0.01380 0.03115 -0.29789 D13 2.78840 0.00006 0.01657 0.01234 0.02885 2.81725 D14 0.91146 0.00027 0.01375 0.01286 0.02638 0.93785 D15 -1.60211 -0.00027 0.01370 0.00795 0.02155 -1.58056 D16 -0.35672 -0.00011 0.01262 0.00714 0.01984 -0.33688 D17 0.38321 -0.00019 -0.03010 -0.01517 -0.04552 0.33770 D18 -1.61393 0.00024 -0.03439 -0.00946 -0.04381 -1.65774 D19 -0.47421 0.00012 0.01800 0.01692 0.03518 -0.43903 D20 -2.34039 0.00020 0.02429 0.02362 0.04746 -2.29293 D21 -0.76791 -0.00012 -0.01813 -0.01071 -0.02885 -0.79676 D22 1.35237 0.00020 -0.02250 -0.00739 -0.02992 1.32245 D23 1.75142 -0.00008 0.03197 0.01325 0.04488 1.79631 D24 -0.25064 -0.00013 0.03373 0.01472 0.04823 -0.20241 D25 -0.81878 -0.00021 -0.01225 -0.00988 -0.02218 -0.84097 D26 1.31674 0.00013 -0.01790 -0.00666 -0.02456 1.29218 D27 0.34123 0.00024 -0.03404 -0.00766 -0.04161 0.29963 D28 -1.63392 -0.00020 -0.02688 -0.01440 -0.04081 -1.67473 D29 -2.30025 0.00031 0.02256 0.02346 0.04615 -2.25410 D30 -0.43597 0.00010 0.01930 0.01425 0.03402 -0.40195 D31 0.63263 -0.00046 -0.05023 -0.02634 -0.07620 0.55643 D32 2.61730 0.00023 -0.05700 -0.01863 -0.07532 2.54198 D33 -0.70088 0.00027 0.05137 0.03209 0.08295 -0.61794 D34 -2.64895 -0.00009 0.04922 0.02617 0.07512 -2.57383 D35 2.36194 -0.00026 -0.04153 -0.03673 -0.07857 2.28337 D36 0.53513 -0.00031 -0.04691 -0.03558 -0.08273 0.45240 D37 -0.58454 -0.00012 -0.02459 -0.01394 -0.03916 -0.62370 D38 1.50177 0.00005 -0.02412 -0.00965 -0.03393 1.46784 D39 1.53682 -0.00002 0.02696 0.01085 0.03810 1.57492 D40 -0.42532 -0.00016 0.02653 0.00647 0.03298 -0.39233 D41 -0.65370 -0.00018 -0.02649 -0.01416 -0.04065 -0.69435 D42 1.47841 -0.00008 -0.02497 -0.00974 -0.03505 1.44336 D43 0.26832 0.00020 -0.01114 -0.00080 -0.01209 0.25623 D44 -1.73779 0.00021 -0.01849 -0.00302 -0.02130 -1.75909 D45 1.23252 0.00017 0.02381 0.01104 0.03476 1.26728 D46 -0.58088 0.00026 0.02185 0.01146 0.03338 -0.54750 D47 -0.14039 0.00012 0.03461 0.01663 0.05122 -0.08917 D48 1.86794 -0.00006 0.03657 0.01705 0.05355 1.92150 D49 0.49368 0.00020 -0.01355 -0.00741 -0.02080 0.47288 D50 2.68789 -0.00068 -0.05564 -0.02540 -0.08095 2.60694 D51 0.23201 0.00019 -0.01873 -0.01653 -0.03530 0.19671 D52 2.31613 -0.00039 -0.05370 -0.02635 -0.08001 2.23612 D53 -0.47030 0.00010 0.04397 0.02695 0.07141 -0.39888 D54 -2.33622 -0.00002 0.05218 0.02250 0.07484 -2.26139 D55 0.54693 -0.00029 -0.03927 -0.02231 -0.06197 0.48497 D56 -1.19758 -0.00024 -0.03443 -0.01865 -0.05327 -1.25085 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.103674 0.001800 NO RMS Displacement 0.018669 0.001200 NO Predicted change in Energy=-1.972871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.106492 -0.055122 -0.044766 2 8 0 0.089192 -0.016621 0.914985 3 1 0 2.825775 -0.047694 2.298817 4 1 0 1.580023 -0.555194 1.501776 5 8 0 2.452600 -0.847907 1.895241 6 1 0 -1.463803 0.563453 1.436538 7 1 0 -2.703493 0.094964 2.247435 8 8 0 -2.340018 0.872047 1.790571 9 1 0 0.185743 2.662199 2.380059 10 1 0 0.637246 1.517280 1.425339 11 8 0 0.921223 2.398793 1.801065 12 1 0 -0.494857 -1.510549 1.519047 13 1 0 -0.070140 -2.645119 2.503678 14 8 0 -0.805857 -2.362848 1.934361 15 1 0 2.337099 2.032733 2.609189 16 1 0 3.861262 2.288013 2.793886 17 8 0 3.149934 1.718732 3.096236 18 1 0 -3.757330 -2.147668 2.810255 19 1 0 -2.213169 -1.978811 2.718229 20 8 0 -3.035837 -1.616278 3.155627 21 1 0 -1.474420 2.722755 4.162703 22 1 0 -1.918904 2.204560 2.773144 23 8 0 -1.563217 3.001547 3.247379 24 1 0 1.336941 -2.210535 4.359423 25 1 0 2.036725 -2.078568 2.991756 26 8 0 1.613530 -2.739388 3.606026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960678 0.000000 3 H 3.589838 3.066732 0.000000 4 H 2.193891 1.690255 1.563563 0.000000 5 O 3.145847 2.690285 0.970812 1.000942 0.000000 6 H 2.245601 1.737901 4.417862 3.243533 4.188145 7 H 3.629426 3.096283 5.531347 4.396274 5.253413 8 O 3.195859 2.730832 5.271589 4.181763 5.092974 9 H 3.642786 3.054807 3.784162 3.614833 4.206487 10 H 2.217061 1.706950 2.828739 2.278118 3.018349 11 O 3.176881 2.704004 3.140123 3.041321 3.590967 12 H 2.219324 1.714009 3.711412 2.284322 3.044358 13 H 3.637835 3.075440 3.895498 2.845106 3.156640 14 O 3.174102 2.710171 4.322213 3.024429 3.593622 15 H 4.047001 3.481848 2.159470 2.914943 2.970042 16 H 5.257996 4.803137 2.602471 3.867483 3.553293 17 O 4.719639 4.139740 1.964997 3.190245 2.918270 18 H 5.240135 4.788439 6.928834 5.721489 6.410137 19 H 4.088465 3.521753 5.412585 4.230218 4.870898 20 O 4.749100 4.164756 6.128056 5.016701 5.683476 21 H 5.283813 4.527333 5.444367 5.211057 5.771698 22 H 4.141136 3.524039 5.273481 4.634124 5.403546 23 O 4.792637 4.156905 5.427789 5.057420 5.724802 24 H 5.055362 4.270163 3.337755 3.311403 3.028802 25 H 4.128025 3.515322 2.286310 2.179285 1.699948 26 O 4.775430 4.120531 3.228553 3.033100 2.684869 6 7 8 9 10 6 H 0.000000 7 H 1.553663 0.000000 8 O 0.994143 0.971955 0.000000 9 H 2.831249 3.867295 3.151446 0.000000 10 H 2.307449 3.722817 3.068195 1.557621 0.000000 11 O 3.031452 4.318036 3.600938 0.972393 0.999438 12 H 2.290666 2.826004 3.025740 4.314671 3.233912 13 H 3.657324 3.808972 4.246331 5.314921 4.357611 14 O 3.040388 3.120878 3.583137 5.141306 4.170977 15 H 4.240371 5.412336 4.888021 2.253233 2.134640 16 H 5.759585 6.942916 6.439524 3.717621 3.586255 17 O 5.037443 6.133490 5.706243 3.192095 3.024248 18 H 3.807564 2.541012 3.488153 6.234398 5.887456 19 H 2.944043 2.182341 3.000672 5.235276 4.692450 20 O 3.190264 1.965608 2.922209 5.411604 5.128803 21 H 3.477739 3.476227 3.130717 2.436725 3.661347 22 H 2.164916 2.311351 1.708326 2.189404 2.970325 23 O 3.038639 3.278466 2.694528 1.981480 3.219459 24 H 4.907386 5.108907 5.442550 5.383928 4.795313 25 H 4.653243 5.267630 5.413395 5.125932 4.164412 26 O 5.008535 5.340039 5.654103 5.720028 4.881368 11 12 13 14 15 11 O 0.000000 12 H 4.167465 0.000000 13 H 5.188209 1.561132 0.000000 14 O 5.066932 0.997808 0.972152 0.000000 15 H 1.670859 4.665107 5.261960 5.445613 0.000000 16 H 3.105124 5.918620 6.314739 6.644645 1.556392 17 O 2.665916 5.118621 5.455565 5.801512 0.998255 18 H 6.601336 3.566072 3.733205 3.086209 7.393122 19 H 5.461595 2.147068 2.254456 1.656037 6.067068 20 O 5.797754 3.024261 3.206074 2.649843 6.517846 21 H 3.379555 5.086189 5.791238 5.592482 4.173394 22 H 3.008153 4.171654 5.197107 4.775317 4.262624 23 O 2.937274 4.948488 5.887886 5.574437 4.069196 24 H 5.288093 3.451551 2.369078 3.239709 4.697761 25 H 4.765380 2.983358 2.235638 3.046173 4.139973 26 O 5.489816 3.211047 2.014647 2.964740 4.928527 16 17 18 19 20 16 H 0.000000 17 O 0.959940 0.000000 18 H 8.815809 7.920930 0.000000 19 H 7.423626 6.525150 1.556090 0.000000 20 O 7.933746 7.027772 0.960318 0.999765 0.000000 21 H 5.525592 4.850780 5.546334 4.973629 4.720110 22 H 5.780805 5.102307 4.724731 4.194068 3.999080 23 O 5.489969 4.886948 5.614234 5.050387 4.847818 24 H 5.390736 4.507962 5.324986 3.917971 4.574217 25 H 4.736573 3.958489 5.797309 4.259855 5.096219 26 O 5.566564 4.742916 5.461641 4.001285 4.804253 21 22 23 24 25 21 H 0.000000 22 H 1.548214 0.000000 23 O 0.960952 0.993277 0.000000 24 H 5.681532 5.710506 6.067402 0.000000 25 H 6.062339 5.834378 6.231572 1.541955 0.000000 26 O 6.299233 6.133058 6.571049 0.961141 0.996546 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015952 -0.016611 2.429607 2 8 0 -0.012603 -0.013290 1.468940 3 1 0 -2.447163 -1.305151 0.124003 4 1 0 -1.109376 -1.177901 0.923292 5 8 0 -1.761002 -1.841388 0.553082 6 1 0 1.127193 1.171125 0.904736 7 1 0 2.450404 1.265618 0.096003 8 8 0 1.778831 1.820211 0.527410 9 1 0 -1.274847 2.286061 -0.096809 10 1 0 -1.179130 1.099092 0.907246 11 8 0 -1.821305 1.748705 0.501672 12 1 0 1.174173 -1.119036 0.915123 13 1 0 1.299110 -2.363362 -0.019316 14 8 0 1.831673 -1.762536 0.528830 15 1 0 -2.925898 0.762865 -0.272771 16 1 0 -4.405173 0.311402 -0.446793 17 8 0 -3.514053 0.102882 -0.736463 18 1 0 4.389098 -0.302203 -0.394042 19 1 0 2.928654 -0.828767 -0.287973 20 8 0 3.508850 -0.158340 -0.749959 21 1 0 0.196870 3.001078 -1.902476 22 1 0 0.817504 2.789005 -0.500048 23 8 0 0.148815 3.327210 -0.999837 24 1 0 -0.145892 -2.670021 -1.871465 25 1 0 -0.838893 -2.805306 -0.500673 26 8 0 -0.164291 -3.235690 -1.094631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6955242 0.6290996 0.3934393 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 566.4933737582 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.773859153 A.U. after 9 cycles Convg = 0.3137D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000131390 0.000076026 -0.000090315 2 8 -0.001034163 -0.000157093 0.003236843 3 1 0.000693846 -0.000124501 0.000678425 4 1 0.001228784 0.000557539 -0.001410086 5 8 -0.000275868 -0.000777490 -0.000405262 6 1 0.001244767 -0.001097784 -0.002624687 7 1 -0.000516852 0.000357177 0.001017673 8 8 0.000011739 0.000219319 0.001191207 9 1 -0.000740211 0.002230097 -0.001507628 10 1 -0.001750101 0.000338169 -0.001527456 11 8 0.001396701 -0.002392190 0.000848894 12 1 0.002113992 0.000698792 -0.001717749 13 1 0.000660819 0.000142498 -0.000081281 14 8 -0.000569550 -0.000824036 0.000242475 15 1 -0.000784223 0.000990558 0.002494706 16 1 0.000340378 -0.000388925 -0.000607437 17 8 0.000214037 0.000321011 -0.000854439 18 1 -0.000241770 0.000332009 -0.000229202 19 1 -0.000008776 0.000990043 0.002057448 20 8 -0.000382574 -0.001041458 -0.001059944 21 1 -0.000119337 -0.000058258 -0.000000851 22 1 -0.001284591 0.000334348 -0.001457659 23 8 0.001261471 -0.000572960 0.001587759 24 1 0.000200716 -0.000065319 0.000241604 25 1 -0.001890836 -0.000040744 0.001281384 26 8 0.000362990 -0.000046828 -0.001304423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236843 RMS 0.001094936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001620920 RMS 0.000383291 Search for a local minimum. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 1.49D+00 RLast= 3.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00346 0.00495 0.00500 0.00544 Eigenvalues --- 0.00583 0.00635 0.00695 0.00752 0.00831 Eigenvalues --- 0.00852 0.00877 0.01093 0.02051 0.02695 Eigenvalues --- 0.04583 0.04602 0.04871 0.05253 0.05485 Eigenvalues --- 0.05758 0.06293 0.06923 0.07489 0.07831 Eigenvalues --- 0.07922 0.08181 0.08771 0.08887 0.09270 Eigenvalues --- 0.09394 0.09703 0.09820 0.10003 0.10392 Eigenvalues --- 0.11091 0.11733 0.12623 0.12832 0.13961 Eigenvalues --- 0.14299 0.15159 0.15745 0.16372 0.17071 Eigenvalues --- 0.17892 0.18258 0.18832 0.19546 0.20126 Eigenvalues --- 0.20586 0.21121 0.21146 0.22084 0.24106 Eigenvalues --- 0.39766 0.43399 0.43738 0.44492 0.46502 Eigenvalues --- 0.47529 0.48515 0.50155 0.51392 0.53570 Eigenvalues --- 0.53724 0.53790 0.54308 0.55256 0.55302 Eigenvalues --- 0.55476 0.557561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48028370D-04. Quartic linear search produced a step of 1.07696. Iteration 1 RMS(Cart)= 0.02166946 RMS(Int)= 0.00342355 Iteration 2 RMS(Cart)= 0.00078210 RMS(Int)= 0.00030547 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00030533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81542 0.00008 -0.00021 0.00020 -0.00001 1.81541 R2 3.19412 0.00039 -0.01001 0.00773 -0.00242 3.19170 R3 3.28416 -0.00071 0.01072 -0.01297 -0.00216 3.28200 R4 3.22567 -0.00054 0.00361 -0.01085 -0.00716 3.21851 R5 3.23901 -0.00097 0.03250 -0.01433 0.01843 3.25743 R6 1.83457 0.00083 0.00000 0.00061 0.00064 1.83521 R7 3.71331 0.00047 0.01834 0.01434 0.03274 3.74604 R8 1.89151 0.00000 0.00170 -0.00062 0.00094 1.89245 R9 3.21244 0.00049 0.03913 0.01113 0.05003 3.26246 R10 1.87866 0.00162 -0.00124 0.00301 0.00188 1.88053 R11 1.83673 0.00045 -0.00021 -0.00014 -0.00036 1.83637 R12 3.71446 0.00009 0.01551 0.01113 0.02662 3.74108 R13 3.22827 -0.00006 -0.00982 0.00285 -0.00706 3.22121 R14 1.83756 0.00016 -0.00015 -0.00022 -0.00042 1.83714 R15 3.74446 -0.00017 0.00160 0.00434 0.00588 3.75033 R16 1.88866 0.00021 0.00039 0.00050 0.00097 1.88963 R17 3.15747 0.00037 -0.00774 0.00558 -0.00207 3.15540 R18 1.88558 0.00099 -0.00476 0.00255 -0.00195 1.88363 R19 1.83710 -0.00017 0.00026 -0.00034 -0.00003 1.83707 R20 3.80713 -0.00064 -0.00570 -0.00208 -0.00779 3.79935 R21 3.12946 0.00115 -0.01454 0.01278 -0.00182 3.12764 R22 1.88643 0.00008 0.00128 -0.00024 0.00114 1.88757 R23 1.81402 0.00021 0.00083 0.00016 0.00100 1.81502 R24 1.81474 0.00008 0.00129 -0.00012 0.00117 1.81590 R25 1.88928 -0.00011 0.00312 -0.00161 0.00146 1.89074 R26 1.81594 0.00001 0.00013 -0.00006 0.00007 1.81601 R27 1.87702 0.00082 -0.00042 0.00112 0.00060 1.87762 R28 1.81629 0.00009 0.00016 0.00008 0.00024 1.81653 R29 1.88320 -0.00102 -0.00465 -0.00263 -0.00751 1.87569 A1 1.89460 -0.00022 0.00220 -0.00170 0.00051 1.89510 A2 1.90634 -0.00036 -0.00492 -0.00442 -0.00919 1.89715 A3 1.90597 -0.00020 0.00194 -0.00245 -0.00049 1.90548 A4 1.90000 -0.00013 0.00941 -0.00135 0.00815 1.90816 A5 2.48216 0.00058 0.00269 0.00614 0.00867 2.49083 A6 1.46997 0.00037 -0.00004 0.00311 0.00261 1.47258 A7 1.47111 -0.00007 0.00100 0.00056 0.00205 1.47316 A8 1.46786 -0.00004 0.00183 -0.00126 0.00095 1.46880 A9 1.45117 0.00030 -0.00811 0.00374 -0.00488 1.44629 A10 2.47717 0.00032 -0.01140 0.00379 -0.00781 2.46936 A11 2.90907 -0.00033 0.00272 0.00040 0.00289 2.91196 A12 3.08772 -0.00065 0.00365 -0.00634 -0.00295 3.08478 A13 1.83119 0.00026 -0.00307 0.00158 -0.00158 1.82961 A14 2.00713 0.00034 0.00026 0.00581 0.00652 2.01365 A15 1.82554 -0.00048 -0.00001 -0.00761 -0.00792 1.81762 A16 3.07967 -0.00088 0.00159 -0.00728 -0.00633 3.07334 A17 2.92415 -0.00017 0.00170 0.00226 0.00400 2.92815 A18 1.82226 0.00041 0.00234 0.00445 0.00674 1.82899 A19 1.80255 0.00007 -0.00079 0.00391 0.00293 1.80548 A20 2.03247 0.00006 -0.00289 -0.00015 -0.00296 2.02951 A21 2.91583 0.00050 -0.01151 0.00416 -0.00797 2.90787 A22 3.05461 -0.00022 0.01380 -0.00121 0.01238 3.06699 A23 1.82126 0.00012 0.00091 0.00237 0.00326 1.82452 A24 1.99577 0.00003 0.00255 0.00267 0.00568 2.00145 A25 1.80222 0.00026 0.00567 0.00479 0.01000 1.81223 A26 3.06933 -0.00018 0.01595 -0.00072 0.01481 3.08414 A27 2.88196 0.00012 -0.00347 0.00369 0.00011 2.88207 A28 1.82956 0.00006 -0.00410 0.00094 -0.00292 1.82664 A29 1.83776 -0.00009 0.00892 0.00069 0.00913 1.84689 A30 2.01891 0.00015 0.00324 0.00533 0.00831 2.02721 A31 3.04041 -0.00047 -0.00736 0.00020 -0.00708 3.03332 A32 1.52122 0.00033 0.00283 -0.00205 0.00039 1.52161 A33 2.12649 -0.00077 -0.06221 -0.01416 -0.07656 2.04993 A34 1.83709 0.00008 -0.00512 0.00022 -0.00578 1.83131 A35 3.00329 0.00019 -0.00800 0.00741 -0.00081 3.00248 A36 2.02929 -0.00036 -0.04630 -0.00349 -0.04987 1.97942 A37 1.54521 -0.00004 0.00367 -0.01002 -0.00674 1.53847 A38 1.83405 0.00034 -0.00812 0.00181 -0.00669 1.82736 A39 2.99145 -0.00010 -0.00109 0.00098 -0.00070 2.99074 A40 1.86051 0.00015 -0.00823 0.00657 -0.00137 1.85915 A41 1.54046 -0.00022 0.01839 -0.00576 0.01213 1.55260 A42 1.82872 0.00010 -0.00072 -0.00047 -0.00091 1.82782 A43 2.94913 0.00122 0.00447 0.01535 0.01940 2.96853 A44 1.73418 0.00023 -0.01099 -0.00007 -0.01119 1.72299 A45 1.55739 -0.00055 0.00783 -0.01028 -0.00329 1.55410 A46 1.81369 0.00001 0.00041 0.00138 0.00219 1.81588 D1 2.77120 0.00005 0.04308 0.00632 0.04942 2.82062 D2 -0.38688 -0.00001 0.03936 0.00891 0.04827 -0.33861 D3 0.88018 0.00014 0.04104 0.00792 0.04909 0.92927 D4 -1.62690 -0.00011 0.05333 0.00506 0.05868 -1.56821 D5 2.81991 0.00004 0.03933 0.00429 0.04355 2.86346 D6 -0.30513 0.00009 0.04303 0.00167 0.04465 -0.26048 D7 -1.57288 -0.00018 0.04197 0.00124 0.04330 -1.52958 D8 0.94134 0.00007 0.03198 0.00443 0.03633 0.97767 D9 2.83113 -0.00006 0.02383 0.01170 0.03542 2.86655 D10 -1.57299 -0.00017 0.02615 0.01092 0.03682 -1.53617 D11 0.94034 0.00033 0.02842 0.01681 0.04484 0.98518 D12 -0.29789 0.00006 0.03355 0.01424 0.04757 -0.25031 D13 2.81725 0.00006 0.03107 0.01392 0.04502 2.86227 D14 0.93785 0.00031 0.02841 0.01553 0.04374 0.98159 D15 -1.58056 -0.00022 0.02320 0.01046 0.03356 -1.54700 D16 -0.33688 -0.00006 0.02136 0.01138 0.03281 -0.30407 D17 0.33770 -0.00008 -0.04902 -0.01311 -0.06242 0.27528 D18 -1.65774 0.00016 -0.04719 -0.00780 -0.05507 -1.71282 D19 -0.43903 0.00027 0.03789 0.02314 0.06149 -0.37754 D20 -2.29293 0.00007 0.05111 0.02601 0.07635 -2.21659 D21 -0.79676 -0.00016 -0.03107 -0.01224 -0.04326 -0.84002 D22 1.32245 0.00011 -0.03223 -0.00849 -0.04032 1.28213 D23 1.79631 -0.00004 0.04834 0.01448 0.06256 1.85887 D24 -0.20241 -0.00022 0.05194 0.01447 0.06626 -0.13615 D25 -0.84097 -0.00017 -0.02389 -0.01222 -0.03616 -0.87712 D26 1.29218 0.00011 -0.02645 -0.00866 -0.03514 1.25704 D27 0.29963 0.00020 -0.04481 -0.00510 -0.04991 0.24972 D28 -1.67473 -0.00019 -0.04395 -0.01269 -0.05641 -1.73114 D29 -2.25410 0.00000 0.04970 0.02402 0.07337 -2.18073 D30 -0.40195 0.00032 0.03664 0.02057 0.05781 -0.34414 D31 0.55643 -0.00040 -0.08207 -0.01982 -0.10143 0.45500 D32 2.54198 0.00017 -0.08111 -0.01195 -0.09276 2.44922 D33 -0.61794 0.00027 0.08933 0.03257 0.12142 -0.49652 D34 -2.57383 -0.00012 0.08090 0.02425 0.10485 -2.46898 D35 2.28337 -0.00026 -0.08462 -0.04300 -0.12787 2.15550 D36 0.45240 -0.00030 -0.08910 -0.04110 -0.13050 0.32189 D37 -0.62370 -0.00010 -0.04217 -0.01185 -0.05478 -0.67847 D38 1.46784 0.00009 -0.03654 -0.00583 -0.04264 1.42520 D39 1.57492 0.00006 0.04103 0.00914 0.05037 1.62529 D40 -0.39233 -0.00024 0.03552 0.00232 0.03792 -0.35442 D41 -0.69435 -0.00012 -0.04378 -0.01062 -0.05435 -0.74871 D42 1.44336 0.00004 -0.03774 -0.00371 -0.04177 1.40160 D43 0.25623 0.00021 -0.01302 0.00082 -0.01293 0.24330 D44 -1.75909 0.00020 -0.02294 -0.00343 -0.02661 -1.78570 D45 1.26728 0.00015 0.03743 0.00366 0.04068 1.30796 D46 -0.54750 0.00022 0.03595 0.00397 0.03926 -0.50824 D47 -0.08917 -0.00012 0.05516 0.00986 0.06495 -0.02422 D48 1.92150 -0.00002 0.05767 0.01428 0.07194 1.99344 D49 0.47288 0.00010 -0.02240 -0.01114 -0.03342 0.43946 D50 2.60694 -0.00060 -0.08718 -0.02648 -0.11354 2.49340 D51 0.19671 -0.00003 -0.03802 -0.02092 -0.05904 0.13766 D52 2.23612 -0.00038 -0.08617 -0.02726 -0.11338 2.12273 D53 -0.39888 0.00006 0.07691 0.02648 0.10387 -0.29501 D54 -2.26139 -0.00003 0.08059 0.02123 0.10209 -2.15929 D55 0.48497 -0.00018 -0.06674 -0.01720 -0.08441 0.40055 D56 -1.25085 -0.00029 -0.05737 -0.01460 -0.07211 -1.32296 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.117032 0.001800 NO RMS Displacement 0.021744 0.001200 NO Predicted change in Energy=-2.423237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110768 -0.046388 -0.036059 2 8 0 0.095940 -0.010358 0.923822 3 1 0 2.828950 -0.036305 2.310130 4 1 0 1.588790 -0.544770 1.505582 5 8 0 2.461827 -0.836433 1.900068 6 1 0 -1.461557 0.562990 1.435495 7 1 0 -2.702204 0.095215 2.254306 8 8 0 -2.339427 0.868497 1.790889 9 1 0 0.185229 2.686065 2.371142 10 1 0 0.634633 1.522537 1.434502 11 8 0 0.921934 2.407288 1.801345 12 1 0 -0.491174 -1.508517 1.542014 13 1 0 -0.072545 -2.654414 2.511924 14 8 0 -0.809698 -2.360048 1.950670 15 1 0 2.339213 2.061465 2.613650 16 1 0 3.873563 2.273124 2.737801 17 8 0 3.153737 1.751781 3.101875 18 1 0 -3.764373 -2.131774 2.770732 19 1 0 -2.218539 -1.985171 2.734194 20 8 0 -3.047642 -1.627995 3.165573 21 1 0 -1.478553 2.716225 4.153755 22 1 0 -1.929281 2.207238 2.763092 23 8 0 -1.570663 3.001310 3.240659 24 1 0 1.336695 -2.272466 4.361361 25 1 0 2.028862 -2.097668 2.996589 26 8 0 1.618252 -2.776659 3.592887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960672 0.000000 3 H 3.590713 3.064615 0.000000 4 H 2.193078 1.688976 1.563276 0.000000 5 O 3.146464 2.689401 0.971151 1.001439 0.000000 6 H 2.238084 1.736760 4.419570 3.246022 4.191319 7 H 3.630240 3.100153 5.533000 4.402590 5.259342 8 O 3.190331 2.730423 5.272609 4.184449 5.096151 9 H 3.642316 3.061602 3.795297 3.627322 4.220521 10 H 2.213258 1.703160 2.830502 2.277987 3.019955 11 O 3.170895 2.701357 3.141133 3.040858 3.592038 12 H 2.233937 1.723759 3.712228 2.292681 3.049609 13 H 3.650701 3.088929 3.913296 2.867639 3.178437 14 O 3.185494 2.719492 4.332292 3.040737 3.609271 15 H 4.053390 3.490020 2.175455 2.929745 2.986979 16 H 5.218531 4.772342 2.570521 3.831328 3.516268 17 O 4.726490 4.147189 1.982321 3.204896 2.936312 18 H 5.219543 4.776348 6.933617 5.724992 6.418842 19 H 4.105954 3.540360 5.427252 4.252058 4.890930 20 O 4.767335 4.186204 6.148137 5.042365 5.708092 21 H 5.264268 4.510627 5.434147 5.201490 5.764293 22 H 4.132297 3.521672 5.280097 4.640226 5.412076 23 O 4.780435 4.149151 5.426747 5.056413 5.725944 24 H 5.078939 4.298055 3.381537 3.347231 3.063670 25 H 4.133254 3.519859 2.315293 2.197329 1.726421 26 O 4.784991 4.134460 3.258956 3.055984 2.709563 6 7 8 9 10 6 H 0.000000 7 H 1.558354 0.000000 8 O 0.995136 0.971765 0.000000 9 H 2.845135 3.881163 3.164512 0.000000 10 H 2.305374 3.720727 3.065912 1.559825 0.000000 11 O 3.035839 4.322642 3.606171 0.972172 0.999950 12 H 2.290006 2.822759 3.021287 4.328913 3.235165 13 H 3.666025 3.813389 4.250829 5.348549 4.371254 14 O 3.038828 3.114818 3.576186 5.160419 4.174565 15 H 4.251980 5.423205 4.897937 2.255788 2.141594 16 H 5.751875 6.943901 6.439788 3.729445 3.571083 17 O 5.048861 6.144480 5.716094 3.196701 3.029616 18 H 3.787818 2.520789 3.462974 6.242643 5.872883 19 H 2.958507 2.189117 3.007966 5.265962 4.704658 20 O 3.210801 1.979694 2.936630 5.449191 5.146028 21 H 3.467802 3.460480 3.120631 2.438603 3.644829 22 H 2.164448 2.305844 1.704590 2.203191 2.967764 23 O 3.035775 3.270882 2.691045 1.984590 3.211278 24 H 4.942744 5.134034 5.476025 5.465699 4.843701 25 H 4.658233 5.267135 5.416069 5.164713 4.182090 26 O 5.029196 5.357780 5.674292 5.778197 4.910114 11 12 13 14 15 11 O 0.000000 12 H 4.171050 0.000000 13 H 5.207181 1.558542 0.000000 14 O 5.074282 0.996776 0.972138 0.000000 15 H 1.669764 4.680199 5.297776 5.468543 0.000000 16 H 3.099526 5.897597 6.316915 6.634666 1.553847 17 O 2.664960 5.133039 5.492858 5.825910 0.998858 18 H 6.595777 3.551341 3.737610 3.074852 7.406867 19 H 5.479642 2.152273 2.258890 1.655076 6.096138 20 O 5.822556 3.030799 3.214342 2.649582 6.552475 21 H 3.375146 5.064045 5.789320 5.574002 4.168449 22 H 3.015693 4.167255 5.210203 4.772169 4.273596 23 O 2.938967 4.938546 5.895984 5.566624 4.069838 24 H 5.350309 3.445786 2.356323 3.228948 4.779382 25 H 4.790462 2.968749 2.227280 3.036480 4.188239 26 O 5.528814 3.203739 2.010527 2.960639 4.988600 16 17 18 19 20 16 H 0.000000 17 O 0.960467 0.000000 18 H 8.817158 7.940523 0.000000 19 H 7.432819 6.554491 1.553199 0.000000 20 O 7.956430 7.062864 0.960935 1.000536 0.000000 21 H 5.553954 4.847135 5.535415 4.966473 4.723430 22 H 5.803272 5.114615 4.711119 4.202475 4.015188 23 O 5.515679 4.888818 5.601941 5.053835 4.859791 24 H 5.452892 4.591570 5.345165 3.920447 4.589952 25 H 4.751180 4.011818 5.797736 4.256985 5.100984 26 O 5.596240 4.806826 5.483107 4.010583 4.824167 21 22 23 24 25 21 H 0.000000 22 H 1.547955 0.000000 23 O 0.960989 0.993593 0.000000 24 H 5.731994 5.769645 6.125473 0.000000 25 H 6.067500 5.852660 6.246257 1.540212 0.000000 26 O 6.330604 6.173554 6.608946 0.961268 0.992573 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029020 -0.006628 2.422675 2 8 0 -0.024338 -0.008716 1.462017 3 1 0 -2.423035 -1.355369 0.111223 4 1 0 -1.095300 -1.197484 0.921177 5 8 0 -1.730806 -1.876523 0.549802 6 1 0 1.095265 1.197910 0.908048 7 1 0 2.418489 1.322960 0.094471 8 8 0 1.735063 1.859530 0.529614 9 1 0 -1.339062 2.275974 -0.095257 10 1 0 -1.206928 1.077609 0.894449 11 8 0 -1.867937 1.712471 0.494553 12 1 0 1.194756 -1.089919 0.899742 13 1 0 1.362323 -2.339574 -0.016413 14 8 0 1.874702 -1.713923 0.523106 15 1 0 -2.957222 0.715850 -0.285391 16 1 0 -4.414184 0.187977 -0.399651 17 8 0 -3.531719 0.043941 -0.750375 18 1 0 4.395123 -0.179444 -0.341512 19 1 0 2.956717 -0.763398 -0.292382 20 8 0 3.530024 -0.081828 -0.748293 21 1 0 0.137026 2.996714 -1.897612 22 1 0 0.760226 2.813777 -0.492507 23 8 0 0.078917 3.330633 -0.998378 24 1 0 -0.047790 -2.732195 -1.862947 25 1 0 -0.753912 -2.839627 -0.498358 26 8 0 -0.070590 -3.276226 -1.070768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6926807 0.6260921 0.3905362 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 565.4579109981 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.774197485 A.U. after 9 cycles Convg = 0.4307D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071772 -0.000069420 -0.000081802 2 8 -0.001471274 -0.000237874 0.003439071 3 1 0.000264277 -0.000316304 0.000672194 4 1 0.001566184 0.000473677 -0.001142776 5 8 -0.000860186 -0.000971323 0.000308617 6 1 0.000791968 -0.001376259 -0.001879941 7 1 0.000017762 0.000102462 0.000847266 8 8 -0.000074353 0.000423390 0.000681471 9 1 -0.000910472 0.001688392 -0.001375553 10 1 -0.001547116 0.000491883 -0.001454876 11 8 0.001350404 -0.001987547 0.000669875 12 1 0.001751041 0.001053830 -0.002421809 13 1 0.000533699 -0.000202775 -0.000170386 14 8 0.000042184 -0.000728613 0.000512859 15 1 -0.000698828 0.000247170 0.002756791 16 1 0.000259299 -0.000538636 -0.000131577 17 8 0.000370790 0.000783693 -0.001743498 18 1 -0.000154972 0.000619055 0.000226205 19 1 -0.000523521 0.001578450 0.002408175 20 8 -0.000121016 -0.001650311 -0.001996845 21 1 -0.000063751 -0.000018734 -0.000048482 22 1 -0.000751170 0.000357446 -0.001211226 23 8 0.000947036 -0.000345342 0.001491103 24 1 0.000372485 -0.000060722 0.000178934 25 1 -0.000289157 0.001200844 -0.000237076 26 8 -0.000729541 -0.000516431 -0.000296716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439071 RMS 0.001084472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001402921 RMS 0.000344914 Search for a local minimum. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.40D+00 RLast= 5.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00339 0.00495 0.00499 0.00542 Eigenvalues --- 0.00582 0.00633 0.00686 0.00750 0.00829 Eigenvalues --- 0.00850 0.00873 0.01088 0.02068 0.02263 Eigenvalues --- 0.04576 0.04659 0.04976 0.05264 0.05389 Eigenvalues --- 0.05753 0.06289 0.06868 0.07572 0.07741 Eigenvalues --- 0.08044 0.08403 0.08760 0.08885 0.09209 Eigenvalues --- 0.09418 0.09679 0.09719 0.09997 0.10386 Eigenvalues --- 0.11033 0.11725 0.12557 0.12846 0.13863 Eigenvalues --- 0.14337 0.15246 0.15739 0.16408 0.16788 Eigenvalues --- 0.17971 0.18360 0.18927 0.19750 0.20211 Eigenvalues --- 0.20565 0.21022 0.21261 0.21946 0.24079 Eigenvalues --- 0.39739 0.43451 0.43793 0.44038 0.46432 Eigenvalues --- 0.47681 0.48577 0.50500 0.51374 0.53542 Eigenvalues --- 0.53762 0.53853 0.54278 0.55258 0.55311 Eigenvalues --- 0.55478 0.557671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00873798D-04. Quartic linear search produced a step of 0.80434. Iteration 1 RMS(Cart)= 0.02384287 RMS(Int)= 0.00307217 Iteration 2 RMS(Cart)= 0.00079884 RMS(Int)= 0.00033590 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00033572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81541 0.00008 -0.00001 0.00018 0.00017 1.81558 R2 3.19170 0.00053 -0.00194 0.00950 0.00750 3.19920 R3 3.28200 -0.00078 -0.00173 -0.01409 -0.01559 3.26641 R4 3.21851 -0.00050 -0.00576 -0.00907 -0.01477 3.20374 R5 3.25743 -0.00140 0.01482 -0.02270 -0.00750 3.24993 R6 1.83521 0.00031 0.00052 0.00012 0.00063 1.83584 R7 3.74604 0.00023 0.02633 0.00774 0.03409 3.78013 R8 1.89245 -0.00028 0.00076 -0.00127 -0.00057 1.89188 R9 3.26246 -0.00059 0.04024 -0.00442 0.03558 3.29805 R10 1.88053 0.00097 0.00151 0.00175 0.00349 1.88403 R11 1.83637 0.00021 -0.00029 -0.00004 -0.00042 1.83595 R12 3.74108 -0.00011 0.02141 0.00507 0.02637 3.76745 R13 3.22121 0.00014 -0.00568 0.00299 -0.00271 3.21850 R14 1.83714 0.00020 -0.00033 0.00014 -0.00041 1.83673 R15 3.75033 -0.00023 0.00473 0.00064 0.00513 3.75546 R16 1.88963 0.00002 0.00078 0.00030 0.00113 1.89076 R17 3.15540 0.00045 -0.00166 0.00538 0.00382 3.15921 R18 1.88363 0.00102 -0.00157 0.00262 0.00142 1.88505 R19 1.83707 -0.00014 -0.00002 -0.00025 -0.00029 1.83679 R20 3.79935 -0.00055 -0.00626 -0.00338 -0.00973 3.78961 R21 3.12764 0.00122 -0.00146 0.01066 0.00920 3.13684 R22 1.88757 -0.00026 0.00092 -0.00105 -0.00002 1.88755 R23 1.81502 -0.00005 0.00080 -0.00019 0.00061 1.81563 R24 1.81590 -0.00030 0.00094 -0.00068 0.00026 1.81617 R25 1.89074 -0.00080 0.00117 -0.00240 -0.00125 1.88949 R26 1.81601 -0.00005 0.00006 -0.00009 -0.00004 1.81597 R27 1.87762 0.00070 0.00048 0.00083 0.00126 1.87887 R28 1.81653 0.00000 0.00019 -0.00014 0.00006 1.81659 R29 1.87569 0.00030 -0.00604 0.00118 -0.00512 1.87058 A1 1.89510 -0.00025 0.00041 -0.00222 -0.00187 1.89324 A2 1.89715 -0.00028 -0.00739 -0.00311 -0.01040 1.88676 A3 1.90548 -0.00019 -0.00039 -0.00235 -0.00272 1.90276 A4 1.90816 -0.00031 0.00656 -0.00315 0.00352 1.91167 A5 2.49083 0.00054 0.00698 0.00537 0.01229 2.50313 A6 1.47258 0.00029 0.00210 0.00214 0.00365 1.47623 A7 1.47316 0.00001 0.00165 -0.00014 0.00215 1.47531 A8 1.46880 -0.00002 0.00076 -0.00116 0.00007 1.46887 A9 1.44629 0.00035 -0.00393 0.00585 0.00134 1.44763 A10 2.46936 0.00049 -0.00628 0.00553 -0.00094 2.46842 A11 2.91196 -0.00016 0.00232 0.00009 0.00202 2.91398 A12 3.08478 -0.00061 -0.00237 -0.00558 -0.00820 3.07658 A13 1.82961 0.00019 -0.00127 0.00172 0.00014 1.82975 A14 2.01365 0.00015 0.00524 0.00360 0.00935 2.02299 A15 1.81762 -0.00015 -0.00637 -0.00403 -0.01040 1.80723 A16 3.07334 -0.00058 -0.00510 -0.00470 -0.01042 3.06292 A17 2.92815 0.00003 0.00321 0.00165 0.00471 2.93286 A18 1.82899 0.00006 0.00542 0.00081 0.00597 1.83497 A19 1.80548 0.00012 0.00236 0.00296 0.00535 1.81083 A20 2.02951 0.00009 -0.00238 0.00073 -0.00163 2.02789 A21 2.90787 0.00043 -0.00641 0.00246 -0.00493 2.90294 A22 3.06699 -0.00028 0.00996 -0.00195 0.00765 3.07464 A23 1.82452 0.00017 0.00262 0.00228 0.00446 1.82898 A24 2.00145 0.00010 0.00457 0.00323 0.00814 2.00959 A25 1.81223 0.00010 0.00805 0.00385 0.01164 1.82387 A26 3.08414 -0.00062 0.01191 -0.00443 0.00698 3.09112 A27 2.88207 0.00008 0.00008 0.00203 0.00205 2.88412 A28 1.82664 0.00037 -0.00235 0.00339 0.00119 1.82783 A29 1.84689 -0.00021 0.00735 0.00012 0.00705 1.85394 A30 2.02721 0.00010 0.00668 0.00456 0.01100 2.03822 A31 3.03332 -0.00012 -0.00570 0.00033 -0.00536 3.02796 A32 1.52161 0.00012 0.00031 -0.00088 -0.00096 1.52065 A33 2.04993 -0.00048 -0.06158 -0.00905 -0.07074 1.97919 A34 1.83131 0.00041 -0.00465 0.00348 -0.00199 1.82932 A35 3.00248 0.00034 -0.00065 0.00418 0.00345 3.00593 A36 1.97942 -0.00016 -0.04011 -0.00290 -0.04308 1.93634 A37 1.53847 -0.00010 -0.00542 -0.00551 -0.01143 1.52704 A38 1.82736 0.00066 -0.00538 0.00517 -0.00079 1.82657 A39 2.99074 -0.00002 -0.00057 0.00046 -0.00076 2.98998 A40 1.85915 0.00010 -0.00110 0.00352 0.00270 1.86185 A41 1.55260 -0.00039 0.00976 -0.00536 0.00345 1.55605 A42 1.82782 0.00013 -0.00073 -0.00027 -0.00079 1.82703 A43 2.96853 0.00051 0.01560 0.00650 0.02175 2.99028 A44 1.72299 0.00040 -0.00900 0.00374 -0.00532 1.71767 A45 1.55410 -0.00033 -0.00265 -0.00640 -0.00998 1.54412 A46 1.81588 -0.00003 0.00177 0.00016 0.00242 1.81830 D1 2.82062 0.00005 0.03975 0.00266 0.04242 2.86303 D2 -0.33861 0.00005 0.03883 0.00622 0.04518 -0.29343 D3 0.92927 0.00015 0.03949 0.00447 0.04414 0.97341 D4 -1.56821 -0.00027 0.04720 -0.00073 0.04680 -1.52141 D5 2.86346 0.00001 0.03503 0.00182 0.03676 2.90022 D6 -0.26048 0.00001 0.03591 -0.00175 0.03396 -0.22652 D7 -1.52958 -0.00019 0.03483 -0.00105 0.03390 -1.49569 D8 0.97767 0.00022 0.02922 0.00324 0.03242 1.01009 D9 2.86655 0.00000 0.02849 0.01163 0.04006 2.90661 D10 -1.53617 -0.00018 0.02962 0.00998 0.03927 -1.49690 D11 0.98518 0.00030 0.03607 0.01533 0.05104 1.03622 D12 -0.25031 0.00001 0.03827 0.01001 0.04818 -0.20214 D13 2.86227 0.00005 0.03621 0.01162 0.04791 2.91018 D14 0.98159 0.00032 0.03518 0.01405 0.04912 1.03071 D15 -1.54700 -0.00013 0.02699 0.01031 0.03725 -1.50975 D16 -0.30407 0.00004 0.02639 0.01325 0.03971 -0.26436 D17 0.27528 -0.00002 -0.05020 -0.01042 -0.06080 0.21448 D18 -1.71282 -0.00004 -0.04430 -0.00842 -0.05291 -1.76573 D19 -0.37754 0.00034 0.04946 0.02214 0.07204 -0.30551 D20 -2.21659 -0.00014 0.06141 0.01950 0.08017 -2.13642 D21 -0.84002 -0.00016 -0.03480 -0.01060 -0.04528 -0.88530 D22 1.28213 0.00003 -0.03243 -0.00762 -0.03948 1.24266 D23 1.85887 -0.00002 0.05032 0.01239 0.06250 1.92137 D24 -0.13615 -0.00023 0.05330 0.01111 0.06441 -0.07174 D25 -0.87712 -0.00012 -0.02908 -0.01137 -0.04055 -0.91768 D26 1.25704 0.00006 -0.02827 -0.00882 -0.03716 1.21988 D27 0.24972 0.00005 -0.04014 -0.00580 -0.04606 0.20366 D28 -1.73114 -0.00019 -0.04537 -0.01032 -0.05571 -1.78684 D29 -2.18073 -0.00028 0.05902 0.01849 0.07697 -2.10376 D30 -0.34414 0.00038 0.04650 0.02147 0.06840 -0.27574 D31 0.45500 -0.00019 -0.08158 -0.00940 -0.09055 0.36445 D32 2.44922 0.00001 -0.07461 -0.00614 -0.08059 2.36863 D33 -0.49652 0.00022 0.09766 0.02672 0.12409 -0.37242 D34 -2.46898 -0.00006 0.08433 0.01917 0.10331 -2.36567 D35 2.15550 -0.00021 -0.10285 -0.03738 -0.14042 2.01508 D36 0.32189 -0.00023 -0.10497 -0.03569 -0.14081 0.18108 D37 -0.67847 -0.00013 -0.04406 -0.00888 -0.05358 -0.73206 D38 1.42520 0.00011 -0.03430 -0.00253 -0.03706 1.38813 D39 1.62529 0.00009 0.04052 0.00854 0.04907 1.67436 D40 -0.35442 -0.00022 0.03050 0.00196 0.03257 -0.32185 D41 -0.74871 -0.00001 -0.04372 -0.00630 -0.04993 -0.79863 D42 1.40160 0.00018 -0.03359 0.00074 -0.03301 1.36859 D43 0.24330 0.00014 -0.01040 0.00134 -0.00991 0.23339 D44 -1.78570 0.00010 -0.02140 -0.00354 -0.02547 -1.81117 D45 1.30796 0.00003 0.03272 -0.00397 0.02827 1.33623 D46 -0.50824 0.00011 0.03158 -0.00322 0.02740 -0.48084 D47 -0.02422 -0.00032 0.05224 0.00335 0.05553 0.03131 D48 1.99344 0.00005 0.05787 0.01015 0.06809 2.06152 D49 0.43946 -0.00001 -0.02688 -0.01279 -0.03963 0.39982 D50 2.49340 -0.00044 -0.09132 -0.02214 -0.11341 2.37999 D51 0.13766 -0.00020 -0.04749 -0.01896 -0.06648 0.07118 D52 2.12273 -0.00034 -0.09120 -0.02306 -0.11422 2.00851 D53 -0.29501 0.00001 0.08355 0.01873 0.10261 -0.19240 D54 -2.15929 0.00001 0.08212 0.01655 0.09893 -2.06036 D55 0.40055 -0.00003 -0.06790 -0.00894 -0.07721 0.32334 D56 -1.32296 -0.00035 -0.05800 -0.01120 -0.06926 -1.39221 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.144964 0.001800 NO RMS Displacement 0.023762 0.001200 NO Predicted change in Energy=-1.981413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110300 -0.042382 -0.022260 2 8 0 0.097986 -0.007597 0.937793 3 1 0 2.835349 -0.026133 2.319482 4 1 0 1.598455 -0.540105 1.513194 5 8 0 2.470693 -0.828601 1.911001 6 1 0 -1.456420 0.562180 1.434705 7 1 0 -2.701954 0.094793 2.255613 8 8 0 -2.335155 0.866870 1.793824 9 1 0 0.181665 2.701438 2.364914 10 1 0 0.627978 1.521776 1.442094 11 8 0 0.917485 2.409811 1.800807 12 1 0 -0.485550 -1.501008 1.559791 13 1 0 -0.071488 -2.654153 2.524975 14 8 0 -0.807568 -2.353250 1.966049 15 1 0 2.346784 2.089893 2.606797 16 1 0 3.889460 2.259308 2.661090 17 8 0 3.168516 1.789990 3.088987 18 1 0 -3.778757 -2.119980 2.706603 19 1 0 -2.232175 -1.990316 2.736884 20 8 0 -3.072860 -1.645722 3.154321 21 1 0 -1.471549 2.691085 4.163706 22 1 0 -1.932513 2.204346 2.768393 23 8 0 -1.570676 2.991478 3.256291 24 1 0 1.331444 -2.308122 4.374815 25 1 0 2.016059 -2.105087 3.010907 26 8 0 1.617231 -2.795740 3.597224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960762 0.000000 3 H 3.593036 3.066360 0.000000 4 H 2.195439 1.692944 1.563385 0.000000 5 O 3.150729 2.692754 0.971485 1.001139 0.000000 6 H 2.223253 1.728509 4.421337 3.248608 4.193250 7 H 3.621643 3.096255 5.538991 4.409966 5.265710 8 O 3.178860 2.723538 5.273318 4.187078 5.097503 9 H 3.637615 3.063095 3.805752 3.638726 4.231650 10 H 2.204294 1.695345 2.835192 2.279963 3.023201 11 O 3.160438 2.694482 3.143414 3.041126 3.593315 12 H 2.232826 1.719788 3.712243 2.295339 3.052024 13 H 3.652781 3.090652 3.924081 2.877779 3.189403 14 O 3.183704 2.716510 4.337192 3.046559 3.615880 15 H 4.057141 3.498876 2.190620 2.944971 3.002848 16 H 5.174958 4.741718 2.539899 3.795139 3.480045 17 O 4.731821 4.157777 2.000360 3.221421 2.954932 18 H 5.185352 4.756047 6.948413 5.730152 6.430884 19 H 4.110294 3.549303 5.450875 4.274840 4.914126 20 O 4.774294 4.201275 6.182795 5.073153 5.739732 21 H 5.243701 4.489192 5.416070 5.185628 5.744924 22 H 4.124150 3.516634 5.282903 4.644919 5.414990 23 O 4.772723 4.141777 5.421868 5.055083 5.721493 24 H 5.095001 4.315895 3.419590 3.374323 3.091480 25 H 4.133615 3.517992 2.339092 2.206061 1.745251 26 O 4.790876 4.141790 3.284381 3.071063 2.727891 6 7 8 9 10 6 H 0.000000 7 H 1.563232 0.000000 8 O 0.996985 0.971541 0.000000 9 H 2.850446 3.888677 3.166413 0.000000 10 H 2.294688 3.713024 3.054960 1.562817 0.000000 11 O 3.030379 4.320474 3.600053 0.971954 1.000548 12 H 2.283633 2.818368 3.013745 4.330583 3.223510 13 H 3.667632 3.814265 4.249280 5.363960 4.370386 14 O 3.033656 3.108933 3.568243 5.166000 4.165471 15 H 4.262871 5.439992 4.906859 2.262793 2.152576 16 H 5.741315 6.949552 6.437148 3.745790 3.559096 17 O 5.063023 6.166898 5.728874 3.205667 3.039495 18 H 3.768946 2.503620 3.440701 6.248821 5.854971 19 H 2.968620 2.190889 3.010562 5.289381 4.710812 20 O 3.231840 1.993650 2.950979 5.487523 5.163427 21 H 3.461202 3.448978 3.112864 2.443129 3.630768 22 H 2.168432 2.303301 1.703158 2.208992 2.963290 23 O 3.038540 3.266792 2.690204 1.987304 3.207089 24 H 4.965386 5.151050 5.494182 5.518821 4.874816 25 H 4.653690 5.260189 5.408039 5.185074 4.188326 26 O 5.039786 5.367538 5.682282 5.813640 4.925866 11 12 13 14 15 11 O 0.000000 12 H 4.161862 0.000000 13 H 5.210204 1.559735 0.000000 14 O 5.068517 0.997527 0.971985 0.000000 15 H 1.671784 4.691791 5.325477 5.486531 0.000000 16 H 3.097640 5.873120 6.312665 6.619732 1.552900 17 O 2.666595 5.149883 5.528665 5.851211 0.998846 18 H 6.587424 3.541683 3.749957 3.070961 7.433387 19 H 5.491604 2.162330 2.270276 1.659943 6.134484 20 O 5.848265 3.042638 3.228195 2.654079 6.605085 21 H 3.371928 5.032516 5.763435 5.542192 4.167141 22 H 3.016774 4.157411 5.208424 4.762451 4.283876 23 O 2.940700 4.923215 5.886896 5.550963 4.072001 24 H 5.390340 3.446339 2.347309 3.221732 4.847612 25 H 4.801615 2.954436 2.212568 3.020957 4.227356 26 O 5.551083 3.201430 2.005377 2.955703 5.038116 16 17 18 19 20 16 H 0.000000 17 O 0.960789 0.000000 18 H 8.830730 7.981145 0.000000 19 H 7.452480 6.601678 1.552303 0.000000 20 O 7.997902 7.124827 0.961073 0.999875 0.000000 21 H 5.584327 4.847392 5.531067 4.952766 4.731908 22 H 5.823221 5.127862 4.702364 4.205470 4.033901 23 O 5.541068 4.891985 5.595067 5.052291 4.875508 24 H 5.508331 4.671478 5.378892 3.934869 4.618038 25 H 4.762347 4.062742 5.802820 4.258609 5.111622 26 O 5.620755 4.867619 5.510585 4.025769 4.849295 21 22 23 24 25 21 H 0.000000 22 H 1.548000 0.000000 23 O 0.960971 0.994258 0.000000 24 H 5.735277 5.796238 6.144848 0.000000 25 H 6.041161 5.849893 6.236975 1.539534 0.000000 26 O 6.321924 6.187771 6.615957 0.961298 0.989866 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033799 -0.001104 2.411725 2 8 0 -0.029119 -0.006748 1.450991 3 1 0 -2.410365 -1.390215 0.102567 4 1 0 -1.087021 -1.215540 0.916458 5 8 0 -1.711351 -1.902517 0.541553 6 1 0 1.070070 1.213533 0.912063 7 1 0 2.396506 1.361946 0.098284 8 8 0 1.700629 1.884671 0.530033 9 1 0 -1.380276 2.268306 -0.092077 10 1 0 -1.219358 1.060381 0.886401 11 8 0 -1.893733 1.685831 0.492542 12 1 0 1.203274 -1.066087 0.888251 13 1 0 1.400451 -2.318039 -0.020876 14 8 0 1.897468 -1.678111 0.515987 15 1 0 -2.988070 0.687486 -0.282440 16 1 0 -4.423807 0.097392 -0.326582 17 8 0 -3.561659 0.010910 -0.741717 18 1 0 4.404790 -0.087524 -0.267703 19 1 0 2.984336 -0.713318 -0.286076 20 8 0 3.563049 -0.027876 -0.727677 21 1 0 0.096853 2.969597 -1.907334 22 1 0 0.719016 2.823580 -0.497407 23 8 0 0.030663 3.320291 -1.015091 24 1 0 0.022761 -2.765067 -1.868035 25 1 0 -0.690557 -2.853943 -0.506623 26 8 0 -0.004048 -3.295374 -1.066693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6933357 0.6213936 0.3881799 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.7523931367 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.774477083 A.U. after 9 cycles Convg = 0.3822D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002423 -0.000177377 -0.000052054 2 8 -0.001511776 -0.000315825 0.002909077 3 1 -0.000260261 -0.000503677 0.000636252 4 1 0.001731636 0.000654926 -0.000754736 5 8 -0.001177898 -0.001062913 0.000633654 6 1 -0.000066226 -0.001468018 -0.000814717 7 1 0.000447804 -0.000035189 0.000688163 8 8 0.000107614 0.000569912 0.000046766 9 1 -0.000947191 0.001109225 -0.001144244 10 1 -0.001411209 0.000740831 -0.001111257 11 8 0.001527936 -0.001456086 0.000422870 12 1 0.001469193 0.000582558 -0.002262318 13 1 0.000394548 -0.000313576 -0.000260257 14 8 0.000080900 -0.000261750 0.000391593 15 1 -0.000666028 -0.000105065 0.002777837 16 1 0.000104585 -0.000483796 0.000145400 17 8 0.000507743 0.000703810 -0.002268392 18 1 -0.000024210 0.000499259 0.000351791 19 1 -0.000590396 0.001339450 0.002251899 20 8 -0.000048403 -0.001261747 -0.002168851 21 1 0.000026110 -0.000021075 -0.000070105 22 1 -0.000226813 0.000601497 -0.000757800 23 8 0.000473391 -0.000444964 0.001017059 24 1 0.000480139 -0.000003775 0.000131196 25 1 0.001046786 0.002002543 -0.001001484 26 8 -0.001470398 -0.000889176 0.000262658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909077 RMS 0.001027962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001287281 RMS 0.000319194 Search for a local minimum. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.41D+00 RLast= 5.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00048 0.00332 0.00496 0.00498 0.00542 Eigenvalues --- 0.00581 0.00631 0.00671 0.00749 0.00830 Eigenvalues --- 0.00847 0.00871 0.01085 0.01987 0.02101 Eigenvalues --- 0.04486 0.04636 0.04934 0.05212 0.05385 Eigenvalues --- 0.05743 0.06266 0.06712 0.07542 0.07642 Eigenvalues --- 0.08078 0.08630 0.08732 0.08767 0.09070 Eigenvalues --- 0.09353 0.09519 0.09688 0.09864 0.10362 Eigenvalues --- 0.10903 0.11590 0.12416 0.12785 0.13928 Eigenvalues --- 0.14398 0.15358 0.15711 0.16127 0.16689 Eigenvalues --- 0.18059 0.18459 0.19072 0.19827 0.20036 Eigenvalues --- 0.20570 0.21022 0.21394 0.21869 0.24052 Eigenvalues --- 0.39708 0.43481 0.43888 0.44008 0.46806 Eigenvalues --- 0.47749 0.48655 0.50260 0.51573 0.53546 Eigenvalues --- 0.53780 0.53910 0.54283 0.55258 0.55294 Eigenvalues --- 0.55479 0.557651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57731791D-04. Quartic linear search produced a step of 0.79853. Iteration 1 RMS(Cart)= 0.02673129 RMS(Int)= 0.00199350 Iteration 2 RMS(Cart)= 0.00077485 RMS(Int)= 0.00027564 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00027562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81558 0.00006 0.00014 0.00014 0.00028 1.81586 R2 3.19920 0.00053 0.00599 0.00946 0.01541 3.21461 R3 3.26641 -0.00057 -0.01245 -0.01112 -0.02333 3.24308 R4 3.20374 -0.00022 -0.01179 -0.00366 -0.01545 3.18828 R5 3.24993 -0.00129 -0.00599 -0.02394 -0.02961 3.22032 R6 1.83584 -0.00025 0.00050 -0.00030 0.00019 1.83603 R7 3.78013 0.00001 0.02722 -0.00108 0.02615 3.80629 R8 1.89188 -0.00052 -0.00045 -0.00169 -0.00219 1.88969 R9 3.29805 -0.00127 0.02841 -0.01710 0.01118 3.30922 R10 1.88403 0.00008 0.00279 0.00043 0.00345 1.88748 R11 1.83595 -0.00005 -0.00034 0.00015 -0.00033 1.83562 R12 3.76745 -0.00025 0.02106 -0.00264 0.01827 3.78572 R13 3.21850 0.00021 -0.00216 0.00178 -0.00033 3.21818 R14 1.83673 0.00020 -0.00033 0.00045 -0.00013 1.83660 R15 3.75546 -0.00024 0.00410 -0.00339 0.00046 3.75592 R16 1.89076 -0.00010 0.00090 0.00007 0.00096 1.89172 R17 3.15921 0.00035 0.00305 0.00366 0.00682 3.16603 R18 1.88505 0.00057 0.00113 0.00192 0.00337 1.88842 R19 1.83679 -0.00008 -0.00023 -0.00008 -0.00036 1.83642 R20 3.78961 -0.00034 -0.00777 -0.00431 -0.01218 3.77743 R21 3.13684 0.00098 0.00735 0.00689 0.01427 3.15110 R22 1.88755 -0.00047 -0.00002 -0.00127 -0.00118 1.88637 R23 1.81563 -0.00022 0.00049 -0.00045 0.00004 1.81567 R24 1.81617 -0.00039 0.00021 -0.00067 -0.00046 1.81570 R25 1.88949 -0.00090 -0.00100 -0.00182 -0.00280 1.88669 R26 1.81597 -0.00005 -0.00003 -0.00006 -0.00009 1.81588 R27 1.87887 0.00019 0.00100 0.00014 0.00116 1.88003 R28 1.81659 -0.00004 0.00004 -0.00012 -0.00008 1.81651 R29 1.87058 0.00113 -0.00409 0.00313 -0.00111 1.86947 A1 1.89324 -0.00025 -0.00149 -0.00266 -0.00419 1.88905 A2 1.88676 -0.00017 -0.00830 -0.00143 -0.00967 1.87709 A3 1.90276 -0.00015 -0.00217 -0.00209 -0.00425 1.89851 A4 1.91167 -0.00041 0.00281 -0.00460 -0.00171 1.90996 A5 2.50313 0.00042 0.00982 0.00413 0.01390 2.51703 A6 1.47623 0.00018 0.00292 0.00094 0.00340 1.47963 A7 1.47531 0.00007 0.00172 -0.00046 0.00168 1.47699 A8 1.46887 0.00000 0.00005 -0.00081 -0.00042 1.46845 A9 1.44763 0.00036 0.00107 0.00690 0.00754 1.45516 A10 2.46842 0.00056 -0.00075 0.00680 0.00593 2.47435 A11 2.91398 0.00006 0.00161 0.00008 0.00116 2.91514 A12 3.07658 -0.00041 -0.00655 -0.00385 -0.01062 3.06596 A13 1.82975 0.00004 0.00011 0.00125 0.00093 1.83068 A14 2.02299 0.00001 0.00746 0.00178 0.00956 2.03255 A15 1.80723 0.00014 -0.00830 -0.00026 -0.00832 1.79891 A16 3.06292 -0.00015 -0.00832 -0.00168 -0.01048 3.05244 A17 2.93286 0.00017 0.00376 0.00015 0.00357 2.93643 A18 1.83497 -0.00025 0.00477 -0.00246 0.00195 1.83692 A19 1.81083 0.00012 0.00427 0.00132 0.00568 1.81651 A20 2.02789 0.00012 -0.00130 0.00176 0.00051 2.02839 A21 2.90294 0.00027 -0.00393 0.00115 -0.00391 2.89904 A22 3.07464 -0.00024 0.00611 -0.00236 0.00339 3.07803 A23 1.82898 0.00008 0.00356 0.00122 0.00408 1.83307 A24 2.00959 0.00025 0.00650 0.00394 0.01066 2.02025 A25 1.82387 -0.00007 0.00930 0.00170 0.01087 1.83474 A26 3.09112 -0.00074 0.00557 -0.00633 -0.00114 3.08998 A27 2.88412 0.00010 0.00164 0.00103 0.00264 2.88676 A28 1.82783 0.00039 0.00095 0.00349 0.00440 1.83223 A29 1.85394 -0.00023 0.00563 -0.00113 0.00426 1.85820 A30 2.03822 0.00007 0.00879 0.00307 0.01165 2.04987 A31 3.02796 0.00006 -0.00428 -0.00034 -0.00474 3.02322 A32 1.52065 0.00004 -0.00077 0.00132 0.00028 1.52093 A33 1.97919 -0.00022 -0.05649 -0.00210 -0.05857 1.92062 A34 1.82932 0.00043 -0.00159 0.00373 0.00169 1.83101 A35 3.00593 0.00018 0.00275 -0.00030 0.00236 3.00829 A36 1.93634 0.00001 -0.03440 -0.00051 -0.03491 1.90143 A37 1.52704 -0.00001 -0.00913 0.00095 -0.00868 1.51836 A38 1.82657 0.00051 -0.00063 0.00422 0.00316 1.82974 A39 2.98998 0.00007 -0.00061 0.00031 -0.00091 2.98907 A40 1.86185 0.00001 0.00216 -0.00015 0.00221 1.86406 A41 1.55605 -0.00037 0.00276 -0.00336 -0.00160 1.55445 A42 1.82703 0.00009 -0.00063 -0.00022 -0.00073 1.82629 A43 2.99028 -0.00021 0.01737 -0.00254 0.01466 3.00494 A44 1.71767 0.00048 -0.00425 0.00770 0.00340 1.72107 A45 1.54412 -0.00004 -0.00797 -0.00035 -0.00888 1.53523 A46 1.81830 -0.00011 0.00193 -0.00119 0.00110 1.81941 D1 2.86303 0.00005 0.03387 -0.00024 0.03361 2.89665 D2 -0.29343 0.00013 0.03608 0.00391 0.04018 -0.25325 D3 0.97341 0.00016 0.03524 0.00169 0.03705 1.01046 D4 -1.52141 -0.00036 0.03737 -0.00527 0.03229 -1.48912 D5 2.90022 0.00000 0.02936 0.00059 0.02986 2.93009 D6 -0.22652 -0.00007 0.02712 -0.00354 0.02329 -0.20323 D7 -1.49569 -0.00016 0.02707 -0.00186 0.02530 -1.47038 D8 1.01009 0.00032 0.02589 0.00331 0.02921 1.03930 D9 2.90661 0.00005 0.03199 0.00839 0.04034 2.94695 D10 -1.49690 -0.00016 0.03136 0.00586 0.03699 -1.45991 D11 1.03622 0.00023 0.04076 0.01016 0.05068 1.08690 D12 -0.20214 -0.00006 0.03847 0.00327 0.04166 -0.16048 D13 2.91018 0.00001 0.03826 0.00572 0.04403 2.95421 D14 1.03071 0.00026 0.03923 0.00876 0.04792 1.07864 D15 -1.50975 -0.00004 0.02974 0.00661 0.03632 -1.47343 D16 -0.26436 0.00013 0.03171 0.01088 0.04268 -0.22168 D17 0.21448 0.00000 -0.04855 -0.00691 -0.05545 0.15903 D18 -1.76573 -0.00021 -0.04225 -0.00829 -0.05068 -1.81641 D19 -0.30551 0.00026 0.05752 0.01603 0.07388 -0.23162 D20 -2.13642 -0.00021 0.06402 0.01152 0.07511 -2.06131 D21 -0.88530 -0.00012 -0.03615 -0.00650 -0.04251 -0.92781 D22 1.24266 -0.00002 -0.03152 -0.00405 -0.03517 1.20749 D23 1.92137 -0.00004 0.04991 0.00534 0.05500 1.97638 D24 -0.07174 -0.00018 0.05143 0.00313 0.05465 -0.01708 D25 -0.91768 -0.00007 -0.03238 -0.00804 -0.04055 -0.95823 D26 1.21988 0.00001 -0.02967 -0.00655 -0.03633 1.18355 D27 0.20366 -0.00009 -0.03678 -0.00555 -0.04247 0.16119 D28 -1.78684 -0.00014 -0.04448 -0.00645 -0.05102 -1.83786 D29 -2.10376 -0.00029 0.06146 0.01120 0.07226 -2.03150 D30 -0.27574 0.00025 0.05462 0.01607 0.07090 -0.20484 D31 0.36445 0.00004 -0.07231 0.00171 -0.07027 0.29417 D32 2.36863 -0.00013 -0.06435 0.00045 -0.06389 2.30474 D33 -0.37242 0.00015 0.09909 0.01558 0.11460 -0.25783 D34 -2.36567 0.00006 0.08249 0.01076 0.09321 -2.27247 D35 2.01508 -0.00013 -0.11213 -0.02260 -0.13483 1.88025 D36 0.18108 -0.00011 -0.11244 -0.02133 -0.13372 0.04736 D37 -0.73206 -0.00018 -0.04279 -0.00519 -0.04842 -0.78048 D38 1.38813 0.00010 -0.02960 0.00064 -0.02911 1.35903 D39 1.67436 0.00007 0.03918 0.00739 0.04643 1.72079 D40 -0.32185 -0.00011 0.02600 0.00287 0.02896 -0.29290 D41 -0.79863 0.00005 -0.03987 -0.00164 -0.04144 -0.84007 D42 1.36859 0.00022 -0.02636 0.00319 -0.02322 1.34537 D43 0.23339 0.00004 -0.00792 0.00221 -0.00622 0.22717 D44 -1.81117 0.00002 -0.02034 -0.00053 -0.02134 -1.83251 D45 1.33623 -0.00008 0.02257 -0.00846 0.01376 1.34999 D46 -0.48084 0.00002 0.02188 -0.00728 0.01392 -0.46692 D47 0.03131 -0.00030 0.04434 -0.00079 0.04354 0.07486 D48 2.06152 0.00007 0.05437 0.00457 0.05903 2.12056 D49 0.39982 -0.00010 -0.03165 -0.01195 -0.04363 0.35619 D50 2.37999 -0.00029 -0.09056 -0.01355 -0.10414 2.27584 D51 0.07118 -0.00027 -0.05309 -0.01283 -0.06583 0.00535 D52 2.00851 -0.00023 -0.09121 -0.01288 -0.10410 1.90441 D53 -0.19240 -0.00001 0.08194 0.00637 0.08846 -0.10394 D54 -2.06036 0.00008 0.07900 0.00745 0.08664 -1.97372 D55 0.32334 0.00009 -0.06166 0.00099 -0.06091 0.26243 D56 -1.39221 -0.00040 -0.05530 -0.00684 -0.06219 -1.45440 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.155610 0.001800 NO RMS Displacement 0.026462 0.001200 NO Predicted change in Energy=-1.696353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.104556 -0.043300 -0.004149 2 8 0 0.094018 -0.008511 0.956072 3 1 0 2.841799 -0.019137 2.327658 4 1 0 1.606363 -0.540765 1.524622 5 8 0 2.476795 -0.825193 1.926385 6 1 0 -1.452039 0.560952 1.436311 7 1 0 -2.703620 0.094403 2.253238 8 8 0 -2.330798 0.867675 1.798699 9 1 0 0.175439 2.709735 2.362802 10 1 0 0.618080 1.517245 1.449997 11 8 0 0.909483 2.407979 1.801833 12 1 0 -0.479264 -1.490876 1.570855 13 1 0 -0.066918 -2.647151 2.539358 14 8 0 -0.800586 -2.344883 1.978334 15 1 0 2.356659 2.113302 2.592897 16 1 0 3.904656 2.242279 2.578744 17 8 0 3.188197 1.823707 3.063141 18 1 0 -3.793806 -2.109150 2.630211 19 1 0 -2.248277 -1.995406 2.728394 20 8 0 -3.101828 -1.664065 3.126453 21 1 0 -1.455814 2.656548 4.183273 22 1 0 -1.931155 2.198688 2.783000 23 8 0 -1.565464 2.976607 3.283878 24 1 0 1.327544 -2.317241 4.394540 25 1 0 2.005727 -2.101294 3.029219 26 8 0 1.612992 -2.797376 3.612235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.960909 0.000000 3 H 3.595888 3.071100 0.000000 4 H 2.200008 1.701096 1.563095 0.000000 5 O 3.156872 2.699278 0.971584 0.999983 0.000000 6 H 2.205228 1.716162 4.423579 3.251984 4.194915 7 H 3.605636 3.085452 5.547081 4.417043 5.271545 8 O 3.164029 2.712463 5.274655 4.190472 5.098535 9 H 3.631347 3.061761 3.815423 3.649088 4.240568 10 H 2.193980 1.687167 2.841775 2.284223 3.028000 11 O 3.149325 2.686953 3.146622 3.042627 3.595189 12 H 2.217422 1.704117 3.710556 2.292311 3.050872 13 H 3.644019 3.081415 3.925800 2.875138 3.188376 14 O 3.169670 2.702586 4.335677 3.042055 3.612947 15 H 4.058023 3.507253 2.202955 2.957740 3.015531 16 H 5.131858 4.713817 2.511316 3.760141 3.445830 17 O 4.733162 4.167817 2.014200 3.234187 2.969003 18 H 5.138562 4.725527 6.963544 5.730967 6.439283 19 H 4.100406 3.546156 5.474952 4.292237 4.933450 20 O 4.765337 4.202956 6.218566 5.098502 5.767573 21 H 5.220962 4.463110 5.391853 5.164123 5.716772 22 H 4.115681 3.508663 5.282724 4.647811 5.413656 23 O 4.766542 4.133218 5.414130 5.052462 5.712822 24 H 5.100488 4.321444 3.441838 3.386744 3.104638 25 H 4.129300 3.511739 2.350869 2.204214 1.751166 26 O 4.789420 4.140078 3.298290 3.074161 2.734548 6 7 8 9 10 6 H 0.000000 7 H 1.565724 0.000000 8 O 0.998810 0.971367 0.000000 9 H 2.850323 3.891137 3.161110 0.000000 10 H 2.280367 3.701806 3.039640 1.565624 0.000000 11 O 3.020249 4.314037 3.587752 0.971887 1.001056 12 H 2.274728 2.815406 3.007133 4.324459 3.204303 13 H 3.664314 3.814470 4.245908 5.365272 4.358683 14 O 3.026889 3.105998 3.562912 5.162326 4.148227 15 H 4.272431 5.458731 4.914732 2.272971 2.164292 16 H 5.729415 6.956194 6.432642 3.764599 3.549835 17 O 5.076703 6.193540 5.742134 3.217488 3.049861 18 H 3.746828 2.487219 3.419546 6.248846 5.831671 19 H 2.972951 2.190983 3.011374 5.305319 4.710521 20 O 3.244854 2.003317 2.960933 5.518493 5.173871 21 H 3.455046 3.441895 3.106744 2.444981 3.615225 22 H 2.173776 2.303338 1.702985 2.208048 2.956326 23 O 3.043313 3.265688 2.690555 1.987547 3.203236 24 H 4.976062 5.162508 5.501413 5.543085 4.886405 25 H 4.645542 5.253683 5.397630 5.190383 4.184893 26 O 5.040578 5.370512 5.681108 5.827170 4.927583 11 12 13 14 15 11 O 0.000000 12 H 4.145243 0.000000 13 H 5.201120 1.563650 0.000000 14 O 5.054225 0.999308 0.971794 0.000000 15 H 1.675391 4.698631 5.342144 5.497390 0.000000 16 H 3.098727 5.845600 6.299323 6.598625 1.553425 17 O 2.669233 5.163685 5.555060 5.870633 0.998223 18 H 6.573553 3.534217 3.766616 3.072438 7.460477 19 H 5.497250 2.173443 2.284477 1.667493 6.172947 20 O 5.867433 3.054131 3.243735 2.660338 6.659449 21 H 3.365661 4.997950 5.723698 5.505033 4.166457 22 H 3.012593 4.146102 5.197778 4.750759 4.292876 23 O 2.940265 4.906391 5.867419 5.532426 4.075022 24 H 5.405979 3.452627 2.344156 3.219900 4.892311 25 H 4.800185 2.945271 2.198586 3.006508 4.251630 26 O 5.555916 3.201829 1.998932 2.949532 5.070192 16 17 18 19 20 16 H 0.000000 17 O 0.960810 0.000000 18 H 8.843297 8.025158 0.000000 19 H 7.472546 6.652287 1.552816 0.000000 20 O 8.040542 7.192563 0.960829 0.998392 0.000000 21 H 5.610773 4.849243 5.530831 4.938152 4.742776 22 H 5.839547 5.140705 4.695773 4.206420 4.050838 23 O 5.564052 4.896447 5.590860 5.049327 4.890912 24 H 5.543270 4.730973 5.420737 3.958045 4.653388 25 H 4.761878 4.099392 5.813249 4.265942 5.127157 26 O 5.631869 4.912960 5.538185 4.041501 4.873387 21 22 23 24 25 21 H 0.000000 22 H 1.548015 0.000000 23 O 0.960923 0.994870 0.000000 24 H 5.703534 5.797396 6.134158 0.000000 25 H 5.995930 5.835196 6.213159 1.539697 0.000000 26 O 6.284023 6.181364 6.599188 0.961255 0.989281 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028398 0.001188 2.396835 2 8 0 -0.025095 -0.006037 1.435959 3 1 0 -2.412125 -1.400269 0.098101 4 1 0 -1.087364 -1.225793 0.909171 5 8 0 -1.708472 -1.911968 0.530549 6 1 0 1.060619 1.215836 0.913021 7 1 0 2.391263 1.374175 0.103202 8 8 0 1.686900 1.891516 0.527212 9 1 0 -1.390228 2.270987 -0.089148 10 1 0 -1.213824 1.054750 0.880814 11 8 0 -1.894344 1.678218 0.493137 12 1 0 1.198364 -1.054493 0.881068 13 1 0 1.405088 -2.308192 -0.030253 14 8 0 1.895970 -1.665206 0.508252 15 1 0 -3.011468 0.687869 -0.267243 16 1 0 -4.430134 0.055552 -0.240917 17 8 0 -3.595233 0.012863 -0.714495 18 1 0 4.412425 -0.045800 -0.188063 19 1 0 3.004527 -0.695259 -0.273306 20 8 0 3.597263 -0.011768 -0.695551 21 1 0 0.085249 2.929330 -1.924219 22 1 0 0.706548 2.819988 -0.510577 23 8 0 0.016973 3.302298 -1.041265 24 1 0 0.045228 -2.773907 -1.881997 25 1 0 -0.668447 -2.850887 -0.519863 26 8 0 0.017622 -3.296799 -1.075874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6966005 0.6169841 0.3866957 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.5545688316 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.774700320 A.U. after 9 cycles Convg = 0.2620D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078617 -0.000221185 -0.000021441 2 8 -0.001118745 -0.000305609 0.001861962 3 1 -0.000658914 -0.000473501 0.000673936 4 1 0.001509590 0.000989647 -0.000435749 5 8 -0.001068203 -0.001171083 0.000593428 6 1 -0.000790898 -0.001321863 0.000110284 7 1 0.000595513 -0.000053873 0.000644417 8 8 0.000264126 0.000556193 -0.000468067 9 1 -0.000832605 0.000579350 -0.000918280 10 1 -0.001298149 0.001021457 -0.000642538 11 8 0.001730008 -0.000935544 0.000164528 12 1 0.001352978 -0.000217255 -0.001509667 13 1 0.000294108 -0.000192714 -0.000335588 14 8 -0.000408887 0.000042691 0.000088037 15 1 -0.000757815 -0.000136489 0.002493162 16 1 -0.000047875 -0.000185369 0.000190499 17 8 0.000688899 0.000146784 -0.002247222 18 1 0.000081684 0.000124203 0.000201514 19 1 -0.000239225 0.000729355 0.001687966 20 8 -0.000220452 -0.000365991 -0.001661916 21 1 0.000112038 -0.000041865 -0.000068460 22 1 0.000153712 0.000799456 -0.000315295 23 8 0.000024633 -0.000579022 0.000483036 24 1 0.000458744 0.000025083 0.000135739 25 1 0.001602894 0.001909665 -0.000931455 26 8 -0.001505776 -0.000722521 0.000227170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493162 RMS 0.000876367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001425454 RMS 0.000270867 Search for a local minimum. Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.32D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00332 0.00497 0.00499 0.00544 Eigenvalues --- 0.00581 0.00627 0.00654 0.00747 0.00832 Eigenvalues --- 0.00843 0.00866 0.01079 0.01836 0.02146 Eigenvalues --- 0.04026 0.04525 0.04771 0.05086 0.05347 Eigenvalues --- 0.05714 0.06227 0.06527 0.07342 0.07794 Eigenvalues --- 0.07984 0.08442 0.08734 0.08789 0.09111 Eigenvalues --- 0.09336 0.09450 0.09652 0.09776 0.10361 Eigenvalues --- 0.10846 0.11460 0.12416 0.12784 0.13943 Eigenvalues --- 0.14375 0.15416 0.15682 0.15945 0.16706 Eigenvalues --- 0.18129 0.18535 0.19212 0.19706 0.19847 Eigenvalues --- 0.20549 0.21101 0.21484 0.21875 0.24028 Eigenvalues --- 0.39683 0.43523 0.43922 0.44198 0.46968 Eigenvalues --- 0.47586 0.48564 0.49911 0.51537 0.53559 Eigenvalues --- 0.53768 0.53818 0.54324 0.55257 0.55279 Eigenvalues --- 0.55477 0.557641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10869151D-04. Quartic linear search produced a step of 0.73908. Iteration 1 RMS(Cart)= 0.02010123 RMS(Int)= 0.00109934 Iteration 2 RMS(Cart)= 0.00041270 RMS(Int)= 0.00018003 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81586 0.00003 0.00021 0.00007 0.00028 1.81614 R2 3.21461 0.00038 0.01139 0.00577 0.01709 3.23169 R3 3.24308 -0.00017 -0.01725 -0.00359 -0.02067 3.22241 R4 3.18828 0.00016 -0.01142 0.00345 -0.00801 3.18027 R5 3.22032 -0.00072 -0.02189 -0.01441 -0.03612 3.18420 R6 1.83603 -0.00053 0.00014 -0.00059 -0.00046 1.83556 R7 3.80629 -0.00018 0.01933 -0.00707 0.01228 3.81856 R8 1.88969 -0.00049 -0.00162 -0.00111 -0.00279 1.88691 R9 3.30922 -0.00143 0.00826 -0.02299 -0.01476 3.29446 R10 1.88748 -0.00051 0.00255 -0.00061 0.00210 1.88958 R11 1.83562 -0.00016 -0.00024 0.00015 -0.00022 1.83540 R12 3.78572 -0.00029 0.01350 -0.00731 0.00606 3.79178 R13 3.21818 0.00020 -0.00024 0.00055 0.00037 3.21855 R14 1.83660 0.00013 -0.00009 0.00041 0.00015 1.83675 R15 3.75592 -0.00018 0.00034 -0.00512 -0.00494 3.75098 R16 1.89172 -0.00017 0.00071 -0.00035 0.00032 1.89204 R17 3.16603 0.00017 0.00504 0.00100 0.00613 3.17216 R18 1.88842 0.00012 0.00249 0.00100 0.00366 1.89208 R19 1.83642 0.00000 -0.00027 0.00005 -0.00025 1.83618 R20 3.77743 -0.00007 -0.00900 -0.00291 -0.01196 3.76547 R21 3.15110 0.00061 0.01054 0.00167 0.01223 3.16334 R22 1.88637 -0.00039 -0.00087 -0.00089 -0.00167 1.88470 R23 1.81567 -0.00021 0.00003 -0.00025 -0.00022 1.81545 R24 1.81570 -0.00022 -0.00034 -0.00025 -0.00059 1.81511 R25 1.88669 -0.00050 -0.00207 -0.00046 -0.00253 1.88416 R26 1.81588 -0.00004 -0.00007 -0.00002 -0.00008 1.81580 R27 1.88003 -0.00032 0.00085 -0.00057 0.00033 1.88036 R28 1.81651 -0.00001 -0.00006 0.00002 -0.00004 1.81647 R29 1.86947 0.00107 -0.00082 0.00281 0.00195 1.87143 A1 1.88905 -0.00020 -0.00309 -0.00241 -0.00550 1.88355 A2 1.87709 -0.00004 -0.00715 0.00048 -0.00664 1.87045 A3 1.89851 -0.00011 -0.00314 -0.00114 -0.00427 1.89424 A4 1.90996 -0.00039 -0.00126 -0.00420 -0.00545 1.90451 A5 2.51703 0.00025 0.01027 0.00195 0.01216 2.52918 A6 1.47963 0.00007 0.00251 -0.00060 0.00168 1.48131 A7 1.47699 0.00008 0.00124 -0.00011 0.00124 1.47824 A8 1.46845 0.00001 -0.00031 0.00033 0.00015 1.46860 A9 1.45516 0.00028 0.00557 0.00473 0.01010 1.46526 A10 2.47435 0.00051 0.00438 0.00547 0.00983 2.48418 A11 2.91514 0.00022 0.00086 0.00044 0.00081 2.91595 A12 3.06596 -0.00015 -0.00785 -0.00099 -0.00900 3.05695 A13 1.83068 -0.00010 0.00069 0.00028 0.00058 1.83126 A14 2.03255 -0.00009 0.00706 -0.00110 0.00603 2.03858 A15 1.79891 0.00030 -0.00615 0.00342 -0.00245 1.79646 A16 3.05244 0.00021 -0.00775 0.00166 -0.00635 3.04609 A17 2.93643 0.00017 0.00264 -0.00125 0.00106 2.93749 A18 1.83692 -0.00034 0.00144 -0.00387 -0.00269 1.83423 A19 1.81651 0.00003 0.00420 -0.00068 0.00358 1.82010 A20 2.02839 0.00013 0.00038 0.00195 0.00240 2.03080 A21 2.89904 0.00017 -0.00289 0.00004 -0.00373 2.89530 A22 3.07803 -0.00019 0.00250 -0.00150 0.00074 3.07877 A23 1.83307 -0.00007 0.00302 0.00014 0.00255 1.83562 A24 2.02025 0.00037 0.00788 0.00331 0.01135 2.03160 A25 1.83474 -0.00019 0.00804 -0.00066 0.00729 1.84203 A26 3.08998 -0.00060 -0.00084 -0.00554 -0.00653 3.08345 A27 2.88676 0.00015 0.00195 0.00024 0.00213 2.88889 A28 1.83223 0.00016 0.00325 0.00139 0.00449 1.83672 A29 1.85820 -0.00020 0.00315 -0.00183 0.00129 1.85949 A30 2.04987 0.00010 0.00861 0.00114 0.00961 2.05948 A31 3.02322 0.00011 -0.00350 -0.00062 -0.00429 3.01894 A32 1.52093 0.00002 0.00021 0.00250 0.00260 1.52353 A33 1.92062 0.00005 -0.04329 0.00304 -0.04020 1.88042 A34 1.83101 0.00018 0.00125 0.00132 0.00247 1.83348 A35 3.00829 -0.00006 0.00175 -0.00358 -0.00197 3.00631 A36 1.90143 0.00015 -0.02580 0.00035 -0.02544 1.87600 A37 1.51836 0.00013 -0.00641 0.00581 -0.00102 1.51734 A38 1.82974 0.00010 0.00234 0.00090 0.00314 1.83287 A39 2.98907 0.00014 -0.00067 0.00059 -0.00053 2.98854 A40 1.86406 -0.00009 0.00164 -0.00385 -0.00206 1.86200 A41 1.55445 -0.00023 -0.00118 0.00040 -0.00149 1.55296 A42 1.82629 0.00002 -0.00054 -0.00028 -0.00078 1.82552 A43 3.00494 -0.00066 0.01083 -0.00881 0.00199 3.00692 A44 1.72107 0.00045 0.00251 0.00835 0.01082 1.73189 A45 1.53523 0.00026 -0.00656 0.00604 -0.00071 1.53452 A46 1.81941 -0.00012 0.00082 -0.00127 -0.00035 1.81906 D1 2.89665 0.00005 0.02484 0.00295 0.02775 2.92440 D2 -0.25325 0.00016 0.02970 0.00573 0.03558 -0.21767 D3 1.01046 0.00015 0.02738 0.00437 0.03178 1.04223 D4 -1.48912 -0.00034 0.02387 -0.00153 0.02235 -1.46677 D5 2.93009 0.00001 0.02207 0.00439 0.02640 2.95649 D6 -0.20323 -0.00009 0.01721 0.00164 0.01860 -0.18463 D7 -1.47038 -0.00011 0.01870 0.00329 0.02202 -1.44836 D8 1.03930 0.00033 0.02159 0.00741 0.02907 1.06837 D9 2.94695 0.00007 0.02981 0.00362 0.03340 2.98034 D10 -1.45991 -0.00012 0.02734 0.00086 0.02809 -1.43182 D11 1.08690 0.00012 0.03746 0.00301 0.04032 1.12722 D12 -0.16048 -0.00011 0.03079 -0.00258 0.02805 -0.13243 D13 2.95421 -0.00003 0.03254 -0.00032 0.03221 2.98642 D14 1.07864 0.00016 0.03542 0.00233 0.03768 1.11631 D15 -1.47343 0.00002 0.02685 0.00184 0.02860 -1.44483 D16 -0.22168 0.00015 0.03154 0.00595 0.03759 -0.18409 D17 0.15903 -0.00001 -0.04098 -0.00576 -0.04661 0.11242 D18 -1.81641 -0.00026 -0.03746 -0.00959 -0.04703 -1.86344 D19 -0.23162 0.00009 0.05460 0.00682 0.06166 -0.16997 D20 -2.06131 -0.00011 0.05551 0.00437 0.05979 -2.00152 D21 -0.92781 -0.00004 -0.03142 -0.00301 -0.03433 -0.96213 D22 1.20749 -0.00005 -0.02599 -0.00254 -0.02841 1.17907 D23 1.97638 -0.00008 0.04065 -0.00204 0.03838 2.01476 D24 -0.01708 -0.00011 0.04039 -0.00408 0.03639 0.01931 D25 -0.95823 -0.00001 -0.02997 -0.00434 -0.03442 -0.99265 D26 1.18355 -0.00001 -0.02685 -0.00428 -0.03122 1.15233 D27 0.16119 -0.00016 -0.03139 -0.00757 -0.03899 0.12220 D28 -1.83786 -0.00005 -0.03771 -0.00518 -0.04288 -1.88074 D29 -2.03150 -0.00010 0.05341 0.00493 0.05823 -1.97326 D30 -0.20484 0.00006 0.05240 0.00788 0.06040 -0.14444 D31 0.29417 0.00017 -0.05194 0.00318 -0.04854 0.24564 D32 2.30474 -0.00016 -0.04722 -0.00102 -0.04822 2.25652 D33 -0.25783 0.00009 0.08470 0.00829 0.09299 -0.16483 D34 -2.27247 0.00017 0.06889 0.00725 0.07615 -2.19632 D35 1.88025 -0.00005 -0.09965 -0.00756 -0.10724 1.77300 D36 0.04736 0.00001 -0.09883 -0.00714 -0.10584 -0.05848 D37 -0.78048 -0.00024 -0.03579 -0.00479 -0.04089 -0.82137 D38 1.35903 0.00006 -0.02151 -0.00124 -0.02289 1.33614 D39 1.72079 0.00004 0.03432 0.01240 0.04657 1.76737 D40 -0.29290 0.00006 0.02140 0.01091 0.03234 -0.26055 D41 -0.84007 0.00005 -0.03063 -0.00129 -0.03192 -0.87199 D42 1.34537 0.00015 -0.01716 -0.00017 -0.01741 1.32796 D43 0.22717 -0.00003 -0.00460 0.00198 -0.00270 0.22448 D44 -1.83251 0.00004 -0.01577 0.00263 -0.01334 -1.84584 D45 1.34999 -0.00009 0.01017 -0.00427 0.00579 1.35577 D46 -0.46692 -0.00001 0.01029 -0.00388 0.00622 -0.46070 D47 0.07486 -0.00012 0.03218 0.00408 0.03631 0.11117 D48 2.12056 0.00000 0.04363 0.00519 0.04888 2.16944 D49 0.35619 -0.00016 -0.03225 -0.01205 -0.04435 0.31184 D50 2.27584 -0.00010 -0.07697 -0.00819 -0.08521 2.19063 D51 0.00535 -0.00027 -0.04866 -0.00833 -0.05686 -0.05151 D52 1.90441 -0.00008 -0.07694 -0.00641 -0.08337 1.82105 D53 -0.10394 -0.00001 0.06538 -0.00109 0.06440 -0.03954 D54 -1.97372 0.00014 0.06404 0.00280 0.06698 -1.90674 D55 0.26243 0.00014 -0.04501 0.00526 -0.03990 0.22253 D56 -1.45440 -0.00038 -0.04596 -0.00488 -0.05089 -1.50529 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.114290 0.001800 NO RMS Displacement 0.019991 0.001200 NO Predicted change in Energy=-1.139287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.096078 -0.047661 0.013869 2 8 0 0.085914 -0.011901 0.974207 3 1 0 2.844298 -0.016864 2.336648 4 1 0 1.610598 -0.544316 1.536741 5 8 0 2.479139 -0.825449 1.941242 6 1 0 -1.451753 0.559085 1.440413 7 1 0 -2.706835 0.095139 2.251880 8 8 0 -2.330198 0.869836 1.803196 9 1 0 0.168145 2.715995 2.361126 10 1 0 0.608457 1.512862 1.458243 11 8 0 0.902047 2.405125 1.804826 12 1 0 -0.474824 -1.482748 1.575393 13 1 0 -0.060284 -2.640073 2.548388 14 8 0 -0.793042 -2.338731 1.985905 15 1 0 2.362875 2.126677 2.583452 16 1 0 3.912725 2.222346 2.519839 17 8 0 3.201577 1.842593 3.042327 18 1 0 -3.801835 -2.097331 2.569731 19 1 0 -2.258829 -1.999357 2.719698 20 8 0 -3.121482 -1.675255 3.100358 21 1 0 -1.440503 2.632540 4.195168 22 1 0 -1.930265 2.196766 2.793218 23 8 0 -1.561039 2.967610 3.302707 24 1 0 1.334180 -2.316489 4.408400 25 1 0 2.005435 -2.093229 3.040159 26 8 0 1.612156 -2.792398 3.620865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961058 0.000000 3 H 3.598467 3.076516 0.000000 4 H 2.204445 1.710138 1.562073 0.000000 5 O 3.162073 2.706389 0.971338 0.998509 0.000000 6 H 2.190651 1.705225 4.426173 3.256496 4.197579 7 H 3.589625 3.073004 5.552910 4.422731 5.276201 8 O 3.151239 2.702273 5.276951 4.195319 5.101252 9 H 3.626652 3.061326 3.825037 3.659222 4.249566 10 H 2.187232 1.682927 2.847919 2.289636 3.033222 11 O 3.142177 2.682912 3.149794 3.045180 3.597560 12 H 2.196306 1.685005 3.707411 2.287167 3.048243 13 H 3.628889 3.067036 3.919523 2.864869 3.179647 14 O 3.150947 2.685189 4.329473 3.033012 3.605439 15 H 4.058187 3.513935 2.210757 2.965760 3.023409 16 H 5.098982 4.693114 2.487801 3.731044 3.417454 17 O 4.731675 4.174162 2.020696 3.239651 2.975357 18 H 5.091886 4.691408 6.968052 5.724801 6.439201 19 H 4.083653 3.534763 5.488071 4.299884 4.942914 20 O 4.746385 4.192213 6.238914 5.110430 5.782099 21 H 5.198830 4.438199 5.369633 5.144791 5.692228 22 H 4.107104 3.500284 5.282524 4.650804 5.413177 23 O 4.759659 4.124543 5.408082 5.050896 5.706480 24 H 5.098272 4.320067 3.443964 3.385768 3.101773 25 H 4.121702 3.504946 2.347320 2.194377 1.743353 26 O 4.779383 4.131027 3.297117 3.065526 2.727945 6 7 8 9 10 6 H 0.000000 7 H 1.564914 0.000000 8 O 0.999922 0.971251 0.000000 9 H 2.850270 3.891828 3.156154 0.000000 10 H 2.270346 3.692012 3.027898 1.567354 0.000000 11 O 3.013476 4.308123 3.578341 0.971968 1.001224 12 H 2.267529 2.815889 3.004822 4.319748 3.187616 13 H 3.660384 3.817530 4.245855 5.364206 4.345400 14 O 3.021391 3.107583 3.562462 5.158966 4.132481 15 H 4.279634 5.471658 4.920710 2.283323 2.172751 16 H 5.719197 6.958116 6.427826 3.780312 3.542392 17 O 5.085961 6.211903 5.751716 3.229330 3.056520 18 H 3.722202 2.471230 3.399613 6.242784 5.806855 19 H 2.972132 2.192368 3.012862 5.315385 4.706196 20 O 3.245872 2.006525 2.964160 5.536351 5.174270 21 H 3.447900 3.437786 3.101647 2.440989 3.597593 22 H 2.177396 2.304982 1.703183 2.204456 2.948727 23 O 3.046486 3.266218 2.690873 1.984934 3.197663 24 H 4.983903 5.176517 5.510664 5.556695 4.888151 25 H 4.641778 5.255076 5.395140 5.192817 4.178264 26 O 5.037296 5.372678 5.679616 5.832195 4.921342 11 12 13 14 15 11 O 0.000000 12 H 4.130856 0.000000 13 H 5.189701 1.567790 0.000000 14 O 5.040862 1.001245 0.971663 0.000000 15 H 1.678634 4.700710 5.347414 5.500614 0.000000 16 H 3.099812 5.819818 6.279230 6.575162 1.554103 17 O 2.671271 5.169692 5.565789 5.878477 0.997342 18 H 6.556195 3.526389 3.780771 3.074404 7.473023 19 H 5.497963 2.181512 2.296403 1.673965 6.197005 20 O 5.875091 3.060616 3.256759 2.665302 6.693284 21 H 3.354549 4.973063 5.693623 5.478466 4.161636 22 H 3.007046 4.140075 5.191511 4.745078 4.298833 23 O 2.937147 4.895831 5.853835 5.520964 4.076959 24 H 5.409157 3.463170 2.347100 3.223980 4.912268 25 H 4.793611 2.944471 2.192731 3.000532 4.259572 26 O 5.551261 3.202285 1.992603 2.943448 5.083022 16 17 18 19 20 16 H 0.000000 17 O 0.960696 0.000000 18 H 8.841749 8.049480 0.000000 19 H 7.480027 6.684363 1.553369 0.000000 20 O 8.062776 7.236000 0.960517 0.997052 0.000000 21 H 5.624237 4.847883 5.530787 4.929619 4.751988 22 H 5.849438 5.150078 4.689561 4.209609 4.062743 23 O 5.579462 4.900609 5.586774 5.049513 4.902257 24 H 5.551268 4.759337 5.459613 3.982713 4.687758 25 H 4.746859 4.113570 5.826293 4.277319 5.144278 26 O 5.626058 4.933975 5.558714 4.052844 4.891448 21 22 23 24 25 21 H 0.000000 22 H 1.547654 0.000000 23 O 0.960879 0.995042 0.000000 24 H 5.677783 5.799559 6.125892 0.000000 25 H 5.961663 5.827072 6.196834 1.540295 0.000000 26 O 6.251281 6.174586 6.583926 0.961234 0.990316 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016114 -0.000842 2.381227 2 8 0 0.014801 0.006004 1.420195 3 1 0 2.421047 1.390894 0.094672 4 1 0 1.093329 1.227489 0.901231 5 8 0 1.717486 1.907646 0.520660 6 1 0 -1.066847 -1.209381 0.909637 7 1 0 -2.398893 -1.366443 0.103447 8 8 0 -1.693118 -1.885840 0.522299 9 1 0 1.378330 -2.284909 -0.084540 10 1 0 1.198304 -1.059601 0.876090 11 8 0 1.879537 -1.686165 0.494268 12 1 0 -1.187179 1.054723 0.877355 13 1 0 -1.386468 2.311661 -0.038262 14 8 0 -1.880166 1.671644 0.500967 15 1 0 3.021357 -0.708270 -0.252580 16 1 0 4.428652 -0.053679 -0.173441 17 8 0 3.617363 -0.037358 -0.687718 18 1 0 -4.412425 0.046898 -0.131354 19 1 0 -3.012149 0.705773 -0.265760 20 8 0 -3.618342 0.025960 -0.671342 21 1 0 -0.092259 -2.898936 -1.933531 22 1 0 -0.716924 -2.813895 -0.520097 23 8 0 -0.028975 -3.290485 -1.058332 24 1 0 -0.025600 2.778309 -1.892759 25 1 0 0.684156 2.842224 -0.527230 26 8 0 -0.001404 3.293342 -1.081509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6995767 0.6150740 0.3859664 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.7524412988 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.774850773 A.U. after 12 cycles Convg = 0.3128D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000130149 -0.000187970 -0.000003081 2 8 -0.000473540 -0.000154273 0.000770038 3 1 -0.000758911 -0.000138987 0.000816385 4 1 0.000955258 0.001282870 -0.000299393 5 8 -0.000638719 -0.001296091 0.000273425 6 1 -0.001080197 -0.000986007 0.000571293 7 1 0.000440990 -0.000031832 0.000758982 8 8 0.000320128 0.000394618 -0.000752604 9 1 -0.000664243 0.000181112 -0.000755189 10 1 -0.001216420 0.001206123 -0.000259528 11 8 0.001836465 -0.000560946 -0.000060503 12 1 0.001326059 -0.000909003 -0.000589176 13 1 0.000263089 0.000020334 -0.000359457 14 8 -0.001047243 0.000011743 -0.000217079 15 1 -0.000992730 -0.000053649 0.002083430 16 1 -0.000129840 0.000118419 0.000110626 17 8 0.000948670 -0.000421653 -0.001900866 18 1 0.000123743 -0.000215227 -0.000014391 19 1 0.000274863 0.000276655 0.001071865 20 8 -0.000528663 0.000339996 -0.000989422 21 1 0.000163957 -0.000053966 -0.000045548 22 1 0.000293801 0.000742316 -0.000097097 23 8 -0.000219596 -0.000501762 0.000195674 24 1 0.000345406 -0.000036921 0.000138607 25 1 0.001375105 0.001224942 -0.000480498 26 8 -0.001047580 -0.000250843 0.000033506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083430 RMS 0.000731870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001083157 RMS 0.000213178 Search for a local minimum. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.32D+00 RLast= 3.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00339 0.00498 0.00500 0.00547 Eigenvalues --- 0.00582 0.00606 0.00644 0.00743 0.00832 Eigenvalues --- 0.00834 0.00856 0.01063 0.01762 0.02230 Eigenvalues --- 0.03212 0.04445 0.04698 0.04986 0.05245 Eigenvalues --- 0.05654 0.06179 0.06619 0.07227 0.07886 Eigenvalues --- 0.08038 0.08344 0.08774 0.08794 0.09199 Eigenvalues --- 0.09334 0.09425 0.09617 0.09739 0.10368 Eigenvalues --- 0.10801 0.11300 0.12440 0.12803 0.13872 Eigenvalues --- 0.14339 0.15436 0.15652 0.15921 0.16722 Eigenvalues --- 0.18154 0.18608 0.19261 0.19440 0.19829 Eigenvalues --- 0.20497 0.21187 0.21514 0.21843 0.24013 Eigenvalues --- 0.39695 0.43535 0.43975 0.44232 0.46492 Eigenvalues --- 0.47591 0.48478 0.49954 0.51497 0.53576 Eigenvalues --- 0.53697 0.53800 0.54337 0.55259 0.55293 Eigenvalues --- 0.55477 0.557691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.60034286D-05. Quartic linear search produced a step of 0.78620. Iteration 1 RMS(Cart)= 0.01398358 RMS(Int)= 0.00105760 Iteration 2 RMS(Cart)= 0.00027318 RMS(Int)= 0.00015245 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81614 0.00001 0.00022 0.00001 0.00023 1.81637 R2 3.23169 0.00015 0.01343 0.00048 0.01383 3.24553 R3 3.22241 0.00022 -0.01625 0.00392 -0.01220 3.21021 R4 3.18027 0.00043 -0.00630 0.00805 0.00169 3.18197 R5 3.18420 0.00004 -0.02839 0.00161 -0.02670 3.15749 R6 1.83556 -0.00036 -0.00037 -0.00030 -0.00066 1.83490 R7 3.81856 -0.00032 0.00965 -0.00674 0.00294 3.82150 R8 1.88691 -0.00021 -0.00219 -0.00001 -0.00227 1.88464 R9 3.29446 -0.00108 -0.01161 -0.01695 -0.02853 3.26593 R10 1.88958 -0.00063 0.00165 -0.00112 0.00066 1.89024 R11 1.83540 -0.00004 -0.00017 0.00028 0.00001 1.83541 R12 3.79178 -0.00025 0.00476 -0.00633 -0.00167 3.79011 R13 3.21855 0.00016 0.00029 -0.00096 -0.00061 3.21794 R14 1.83675 0.00007 0.00012 0.00029 0.00030 1.83705 R15 3.75098 -0.00008 -0.00388 -0.00446 -0.00844 3.74254 R16 1.89204 -0.00021 0.00025 -0.00078 -0.00059 1.89145 R17 3.17216 0.00003 0.00482 -0.00128 0.00362 3.17578 R18 1.89208 -0.00010 0.00288 0.00001 0.00297 1.89505 R19 1.83618 0.00010 -0.00020 0.00025 0.00003 1.83621 R20 3.76547 0.00014 -0.00940 -0.00161 -0.01103 3.75445 R21 3.16334 0.00031 0.00962 -0.00257 0.00703 3.17037 R22 1.88470 -0.00008 -0.00131 0.00003 -0.00120 1.88351 R23 1.81545 -0.00011 -0.00017 0.00003 -0.00014 1.81531 R24 1.81511 0.00001 -0.00046 0.00017 -0.00029 1.81482 R25 1.88416 0.00006 -0.00199 0.00085 -0.00117 1.88299 R26 1.81580 0.00000 -0.00007 0.00002 -0.00004 1.81575 R27 1.88036 -0.00046 0.00026 -0.00050 -0.00019 1.88016 R28 1.81647 -0.00001 -0.00003 0.00005 0.00002 1.81649 R29 1.87143 0.00057 0.00154 0.00143 0.00298 1.87441 A1 1.88355 -0.00014 -0.00432 -0.00157 -0.00587 1.87768 A2 1.87045 0.00005 -0.00522 0.00123 -0.00396 1.86649 A3 1.89424 -0.00008 -0.00336 -0.00042 -0.00379 1.89044 A4 1.90451 -0.00028 -0.00428 -0.00213 -0.00645 1.89807 A5 2.52918 0.00009 0.00956 0.00035 0.00982 2.53900 A6 1.48131 0.00000 0.00132 -0.00142 -0.00017 1.48114 A7 1.47824 0.00007 0.00098 0.00049 0.00144 1.47967 A8 1.46860 0.00004 0.00012 0.00153 0.00166 1.47026 A9 1.46526 0.00014 0.00794 0.00110 0.00895 1.47422 A10 2.48418 0.00036 0.00773 0.00262 0.01037 2.49455 A11 2.91595 0.00027 0.00063 0.00124 0.00145 2.91740 A12 3.05695 0.00004 -0.00708 0.00096 -0.00625 3.05070 A13 1.83126 -0.00016 0.00046 -0.00078 -0.00066 1.83060 A14 2.03858 -0.00011 0.00474 -0.00252 0.00216 2.04074 A15 1.79646 0.00029 -0.00193 0.00476 0.00306 1.79952 A16 3.04609 0.00035 -0.00499 0.00322 -0.00188 3.04421 A17 2.93749 0.00006 0.00083 -0.00169 -0.00112 2.93637 A18 1.83423 -0.00021 -0.00212 -0.00301 -0.00527 1.82896 A19 1.82010 -0.00009 0.00282 -0.00235 0.00050 1.82060 A20 2.03080 0.00012 0.00189 0.00144 0.00339 2.03419 A21 2.89530 0.00019 -0.00293 -0.00138 -0.00500 2.89030 A22 3.07877 -0.00014 0.00058 0.00079 0.00116 3.07993 A23 1.83562 -0.00020 0.00201 -0.00101 0.00052 1.83614 A24 2.03160 0.00039 0.00892 0.00304 0.01218 2.04378 A25 1.84203 -0.00019 0.00573 -0.00135 0.00428 1.84631 A26 3.08345 -0.00034 -0.00513 -0.00204 -0.00714 3.07631 A27 2.88889 0.00017 0.00168 -0.00043 0.00113 2.89002 A28 1.83672 -0.00013 0.00353 -0.00158 0.00177 1.83849 A29 1.85949 -0.00016 0.00101 -0.00151 -0.00039 1.85910 A30 2.05948 0.00016 0.00755 0.00065 0.00807 2.06755 A31 3.01894 0.00011 -0.00337 -0.00113 -0.00467 3.01427 A32 1.52353 -0.00001 0.00204 0.00257 0.00457 1.52810 A33 1.88042 0.00025 -0.03161 -0.00170 -0.03329 1.84713 A34 1.83348 -0.00007 0.00194 -0.00082 0.00120 1.83468 A35 3.00631 -0.00017 -0.00155 -0.00476 -0.00648 2.99983 A36 1.87600 0.00024 -0.02000 -0.00426 -0.02426 1.85174 A37 1.51734 0.00020 -0.00080 0.00755 0.00638 1.52373 A38 1.83287 -0.00023 0.00247 -0.00182 0.00080 1.83368 A39 2.98854 0.00015 -0.00042 0.00063 -0.00017 2.98837 A40 1.86200 -0.00014 -0.00162 -0.00631 -0.00779 1.85421 A41 1.55296 -0.00010 -0.00117 0.00415 0.00246 1.55542 A42 1.82552 -0.00003 -0.00061 -0.00018 -0.00076 1.82476 A43 3.00692 -0.00068 0.00156 -0.00945 -0.00790 2.99902 A44 1.73189 0.00035 0.00851 0.00614 0.01462 1.74651 A45 1.53452 0.00040 -0.00056 0.00907 0.00848 1.54300 A46 1.81906 -0.00005 -0.00027 -0.00005 -0.00046 1.81859 D1 2.92440 0.00005 0.02182 0.01143 0.03321 2.95761 D2 -0.21767 0.00011 0.02797 0.01190 0.03998 -0.17769 D3 1.04223 0.00014 0.02498 0.01232 0.03729 1.07952 D4 -1.46677 -0.00022 0.01757 0.00933 0.02683 -1.43994 D5 2.95649 0.00001 0.02076 0.01139 0.03212 2.98861 D6 -0.18463 -0.00004 0.01463 0.01092 0.02537 -0.15926 D7 -1.44836 -0.00006 0.01731 0.01138 0.02867 -1.41969 D8 1.06837 0.00026 0.02285 0.01331 0.03624 1.10461 D9 2.98034 0.00008 0.02626 0.00511 0.03128 3.01163 D10 -1.43182 -0.00007 0.02209 0.00298 0.02501 -1.40681 D11 1.12722 0.00001 0.03170 0.00332 0.03489 1.16211 D12 -0.13243 -0.00011 0.02205 0.00068 0.02247 -0.10997 D13 2.98642 -0.00006 0.02532 0.00250 0.02775 3.01417 D14 1.11631 0.00007 0.02962 0.00402 0.03353 1.14984 D15 -1.44483 0.00004 0.02249 0.00418 0.02654 -1.41829 D16 -0.18409 0.00013 0.02955 0.00696 0.03661 -0.14747 D17 0.11242 -0.00003 -0.03664 -0.01260 -0.04906 0.06337 D18 -1.86344 -0.00022 -0.03697 -0.01665 -0.05348 -1.91692 D19 -0.16997 -0.00003 0.04847 0.00857 0.05726 -0.11271 D20 -2.00152 0.00004 0.04701 0.00868 0.05576 -1.94575 D21 -0.96213 0.00001 -0.02699 -0.00650 -0.03342 -0.99555 D22 1.17907 -0.00006 -0.02234 -0.00748 -0.02985 1.14922 D23 2.01476 -0.00010 0.03018 0.00108 0.03105 2.04582 D24 0.01931 -0.00004 0.02861 0.00011 0.02879 0.04810 D25 -0.99265 0.00001 -0.02706 -0.00592 -0.03306 -1.02570 D26 1.15233 0.00000 -0.02454 -0.00686 -0.03146 1.12087 D27 0.12220 -0.00016 -0.03066 -0.01515 -0.04568 0.07652 D28 -1.88074 0.00003 -0.03371 -0.01099 -0.04453 -1.92527 D29 -1.97326 0.00011 0.04578 0.00981 0.05574 -1.91752 D30 -0.14444 -0.00006 0.04749 0.01014 0.05781 -0.08663 D31 0.24564 0.00017 -0.03816 -0.00726 -0.04522 0.20041 D32 2.25652 -0.00009 -0.03791 -0.01178 -0.04962 2.20689 D33 -0.16483 0.00006 0.07311 0.01650 0.08959 -0.07525 D34 -2.19632 0.00022 0.05987 0.01720 0.07707 -2.11924 D35 1.77300 0.00001 -0.08431 -0.01210 -0.09643 1.67657 D36 -0.05848 0.00007 -0.08321 -0.01279 -0.09590 -0.15438 D37 -0.82137 -0.00023 -0.03215 -0.01087 -0.04336 -0.86473 D38 1.33614 0.00002 -0.01799 -0.00856 -0.02674 1.30940 D39 1.76737 0.00001 0.03662 0.02094 0.05745 1.82482 D40 -0.26055 0.00019 0.02543 0.02144 0.04692 -0.21363 D41 -0.87199 0.00002 -0.02509 -0.00786 -0.03300 -0.90498 D42 1.32796 0.00005 -0.01368 -0.00883 -0.02266 1.30530 D43 0.22448 -0.00007 -0.00212 -0.00063 -0.00255 0.22192 D44 -1.84584 0.00014 -0.01048 0.00212 -0.00830 -1.85414 D45 1.35577 0.00000 0.00455 0.00452 0.00921 1.36499 D46 -0.46070 -0.00001 0.00489 0.00312 0.00812 -0.45257 D47 0.11117 0.00010 0.02855 0.01627 0.04489 0.15606 D48 2.16944 -0.00009 0.03843 0.01348 0.05192 2.22135 D49 0.31184 -0.00021 -0.03487 -0.01682 -0.05170 0.26013 D50 2.19063 0.00005 -0.06699 -0.01792 -0.08493 2.10570 D51 -0.05151 -0.00025 -0.04470 -0.01319 -0.05778 -0.10929 D52 1.82105 0.00005 -0.06554 -0.01566 -0.08119 1.73985 D53 -0.03954 0.00000 0.05063 0.00646 0.05724 0.01770 D54 -1.90674 0.00017 0.05266 0.01190 0.06469 -1.84204 D55 0.22253 0.00014 -0.03137 -0.00216 -0.03360 0.18893 D56 -1.50529 -0.00032 -0.04001 -0.01078 -0.05081 -1.55611 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.078942 0.001800 NO RMS Displacement 0.013939 0.001200 NO Predicted change in Energy=-7.431202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.087965 -0.052530 0.030405 2 8 0 0.076930 -0.015448 0.990807 3 1 0 2.842082 -0.016519 2.348825 4 1 0 1.612091 -0.546720 1.548208 5 8 0 2.479169 -0.826044 1.954139 6 1 0 -1.456353 0.556541 1.446540 7 1 0 -2.711621 0.096857 2.254586 8 8 0 -2.334681 0.871838 1.806634 9 1 0 0.160805 2.726581 2.355195 10 1 0 0.601177 1.512065 1.467389 11 8 0 0.897630 2.405102 1.808594 12 1 0 -0.473093 -1.479627 1.578578 13 1 0 -0.053535 -2.638046 2.551880 14 8 0 -0.788228 -2.337422 1.991513 15 1 0 2.364305 2.134683 2.583183 16 1 0 3.914162 2.198065 2.485091 17 8 0 3.206577 1.850805 3.034204 18 1 0 -3.802694 -2.082086 2.527956 19 1 0 -2.263139 -2.003506 2.717994 20 8 0 -3.131348 -1.680038 3.084685 21 1 0 -1.427304 2.623057 4.192841 22 1 0 -1.932762 2.200440 2.793048 23 8 0 -1.559931 2.967347 3.305644 24 1 0 1.352413 -2.323163 4.412817 25 1 0 2.014784 -2.086656 3.041366 26 8 0 1.617337 -2.790806 3.615877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961181 0.000000 3 H 3.600213 3.080629 0.000000 4 H 2.207015 1.717459 1.560441 0.000000 5 O 3.164954 2.712162 0.970986 0.997309 0.000000 6 H 2.182047 1.698771 4.429341 3.262342 4.202086 7 H 3.578684 3.063620 5.555659 4.428053 5.280749 8 O 3.143034 2.696056 5.280343 4.201916 5.106634 9 H 3.624005 3.063872 3.835868 3.670416 4.261079 10 H 2.185468 1.683823 2.852218 2.295011 3.038178 11 O 3.139661 2.683540 3.152299 3.048198 3.600382 12 H 2.179044 1.670874 3.704639 2.284564 3.046977 13 H 3.614243 3.054830 3.911295 2.855751 3.170999 14 O 3.135984 2.672354 4.323588 3.027320 3.600214 15 H 4.059840 3.520058 2.216047 2.971013 3.028992 16 H 5.072519 4.675133 2.464205 3.702853 3.389151 17 O 4.729824 4.177686 2.022251 3.240169 2.976774 18 H 5.049167 4.656749 6.960726 5.712894 6.431851 19 H 4.069045 3.522992 5.490690 4.302096 4.945642 20 O 4.726668 4.177109 6.244249 5.113256 5.786652 21 H 5.175005 4.413326 5.347467 5.126352 5.671737 22 H 4.097733 3.492434 5.283121 4.654299 5.415580 23 O 4.749991 4.115198 5.403395 5.049651 5.703569 24 H 5.095110 4.320019 3.435081 3.380705 3.091285 25 H 4.112930 3.499996 2.334417 2.182450 1.728254 26 O 4.763691 4.119037 3.286653 3.051427 2.713746 6 7 8 9 10 6 H 0.000000 7 H 1.562032 0.000000 8 O 1.000270 0.971257 0.000000 9 H 2.854807 3.895690 3.157284 0.000000 10 H 2.268676 3.687428 3.023945 1.567538 0.000000 11 O 3.014879 4.307389 3.577532 0.972127 1.000910 12 H 2.264998 2.820159 3.007808 4.324020 3.180667 13 H 3.659926 3.825376 4.251859 5.372508 4.339146 14 O 3.019671 3.113577 3.567218 5.164983 4.125979 15 H 4.287180 5.479574 4.927299 2.292975 2.177445 16 H 5.711009 6.954798 6.423957 3.792610 3.533013 17 O 5.093007 6.221673 5.759414 3.241106 3.059046 18 H 3.692849 2.452135 3.376542 6.233976 5.782457 19 H 2.970074 2.197136 3.017167 5.327367 4.703994 20 O 3.239045 2.005640 2.963134 5.548758 5.170775 21 H 3.437077 3.433364 3.095817 2.430997 3.574510 22 H 2.177717 2.306865 1.702861 2.202626 2.941442 23 O 3.046142 3.266623 2.690433 1.980468 3.188639 24 H 4.998066 5.199119 5.531265 5.581546 4.893759 25 H 4.645294 5.265516 5.403249 5.203395 4.174504 26 O 5.035706 5.378810 5.683905 5.844003 4.915616 11 12 13 14 15 11 O 0.000000 12 H 4.125883 0.000000 13 H 5.185608 1.570121 0.000000 14 O 5.036578 1.002815 0.971678 0.000000 15 H 1.680551 4.703541 5.350315 5.503477 0.000000 16 H 3.098384 5.796136 6.255801 6.551850 1.554251 17 O 2.672191 5.172098 5.568730 5.881065 0.996709 18 H 6.537996 3.514331 3.790232 3.072454 7.471015 19 H 5.500299 2.185631 2.304904 1.677688 6.209349 20 O 5.877878 3.061837 3.267200 2.667844 6.708637 21 H 3.337282 4.957510 5.679718 5.464486 4.147987 22 H 3.003690 4.141071 5.196210 4.748117 4.302691 23 O 2.932044 4.892807 5.853018 5.519334 4.076139 24 H 5.417130 3.475189 2.353494 3.231913 4.923807 25 H 4.789954 2.949198 2.195808 3.003657 4.260493 26 O 5.548127 3.199950 1.986767 2.937833 5.087717 16 17 18 19 20 16 H 0.000000 17 O 0.960620 0.000000 18 H 8.824477 8.053186 0.000000 19 H 7.474388 6.698768 1.553229 0.000000 20 O 8.064640 7.255254 0.960362 0.996434 0.000000 21 H 5.623903 4.838560 5.527449 4.927360 4.759034 22 H 5.855029 5.156860 4.680487 4.217576 4.071827 23 O 5.588452 4.903055 5.579567 5.054623 4.910842 24 H 5.542579 4.770798 5.494174 4.005849 4.720346 25 H 4.719736 4.113882 5.840091 4.290933 5.162353 26 O 5.607398 4.940504 5.573383 4.060065 4.905710 21 22 23 24 25 21 H 0.000000 22 H 1.547098 0.000000 23 O 0.960856 0.994939 0.000000 24 H 5.678055 5.820568 6.139795 0.000000 25 H 5.946029 5.833007 6.196078 1.541281 0.000000 26 O 6.237999 6.180032 6.583890 0.961243 0.991894 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002658 0.000371 2.366148 2 8 0 0.003077 0.005865 1.404982 3 1 0 2.427932 1.376196 0.088719 4 1 0 1.099696 1.224704 0.893590 5 8 0 1.728194 1.898978 0.512840 6 1 0 -1.080435 -1.202191 0.902563 7 1 0 -2.409977 -1.355090 0.097029 8 8 0 -1.707729 -1.878869 0.516366 9 1 0 1.364045 -2.305512 -0.075766 10 1 0 1.184076 -1.068636 0.870238 11 8 0 1.865202 -1.698752 0.494949 12 1 0 -1.178868 1.060479 0.873366 13 1 0 -1.364982 2.322139 -0.042524 14 8 0 -1.865591 1.684781 0.493503 15 1 0 3.023258 -0.732026 -0.245723 16 1 0 4.419287 -0.059033 -0.127906 17 8 0 3.627403 -0.063445 -0.671679 18 1 0 -4.404357 0.058282 -0.097376 19 1 0 -3.012434 0.726031 -0.268197 20 8 0 -3.626999 0.047249 -0.661191 21 1 0 -0.098096 -2.882776 -1.930129 22 1 0 -0.732553 -2.813215 -0.520825 23 8 0 -0.045156 -3.288486 -1.060738 24 1 0 0.008181 2.794174 -1.894695 25 1 0 0.714169 2.837533 -0.525297 26 8 0 0.026400 3.295001 -1.074433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7008590 0.6151890 0.3852815 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.9965304847 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.774954034 A.U. after 8 cycles Convg = 0.8042D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000144847 -0.000111181 0.000007386 2 8 0.000152161 0.000047326 0.000001364 3 1 -0.000643034 0.000286592 0.000994745 4 1 0.000265445 0.001386215 -0.000278918 5 8 -0.000089941 -0.001230743 -0.000153109 6 1 -0.000952405 -0.000590450 0.000606986 7 1 0.000167658 0.000018330 0.000938880 8 8 0.000276680 0.000103301 -0.000843360 9 1 -0.000498469 -0.000095517 -0.000585000 10 1 -0.001145989 0.001161194 -0.000124304 11 8 0.001781867 -0.000276533 -0.000225081 12 1 0.001208908 -0.001382013 0.000166161 13 1 0.000248648 0.000173020 -0.000333937 14 8 -0.001360575 -0.000064951 -0.000455363 15 1 -0.001156307 -0.000056512 0.001772222 16 1 -0.000148799 0.000340793 0.000054047 17 8 0.001136705 -0.000756708 -0.001619526 18 1 0.000112738 -0.000424981 -0.000109721 19 1 0.000574743 0.000205240 0.000639300 20 8 -0.000715441 0.000606182 -0.000585439 21 1 0.000176058 -0.000059316 -0.000023143 22 1 0.000314764 0.000519275 0.000001296 23 8 -0.000315041 -0.000233634 0.000108104 24 1 0.000216789 -0.000136622 0.000105684 25 1 0.000706918 0.000464831 -0.000093458 26 8 -0.000458926 0.000106859 0.000034185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781867 RMS 0.000656808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000657175 RMS 0.000185825 Search for a local minimum. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.39D+00 RLast= 3.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00342 0.00498 0.00501 0.00541 Eigenvalues --- 0.00567 0.00587 0.00645 0.00736 0.00814 Eigenvalues --- 0.00832 0.00850 0.01037 0.01719 0.02212 Eigenvalues --- 0.02863 0.04403 0.04660 0.04894 0.05157 Eigenvalues --- 0.05595 0.06140 0.06814 0.07158 0.07794 Eigenvalues --- 0.08182 0.08300 0.08792 0.08804 0.09253 Eigenvalues --- 0.09312 0.09429 0.09567 0.09726 0.10365 Eigenvalues --- 0.10737 0.11069 0.12414 0.12817 0.13791 Eigenvalues --- 0.14373 0.15521 0.15611 0.15909 0.16740 Eigenvalues --- 0.18082 0.18646 0.19156 0.19248 0.19903 Eigenvalues --- 0.20456 0.21252 0.21533 0.21771 0.24012 Eigenvalues --- 0.39693 0.43498 0.44034 0.44147 0.46284 Eigenvalues --- 0.47690 0.48491 0.50004 0.51640 0.53555 Eigenvalues --- 0.53770 0.53800 0.54337 0.55259 0.55310 Eigenvalues --- 0.55481 0.557691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.28953025D-05. Quartic linear search produced a step of 0.66147. Iteration 1 RMS(Cart)= 0.01153601 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00012912 RMS(Int)= 0.00011887 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81637 0.00000 0.00015 0.00001 0.00017 1.81654 R2 3.24553 -0.00013 0.00915 -0.00107 0.00801 3.25354 R3 3.21021 0.00043 -0.00807 0.00639 -0.00161 3.20860 R4 3.18197 0.00050 0.00112 0.00878 0.00983 3.19180 R5 3.15749 0.00066 -0.01766 0.01019 -0.00748 3.15002 R6 1.83490 0.00002 -0.00044 -0.00021 -0.00063 1.83427 R7 3.82150 -0.00042 0.00194 -0.00725 -0.00527 3.81623 R8 1.88464 0.00015 -0.00150 0.00049 -0.00108 1.88356 R9 3.26593 -0.00047 -0.01887 -0.00850 -0.02734 3.23859 R10 1.89024 -0.00042 0.00043 -0.00114 -0.00065 1.88959 R11 1.83541 0.00015 0.00001 0.00009 0.00006 1.83547 R12 3.79011 -0.00021 -0.00111 -0.00602 -0.00718 3.78293 R13 3.21794 0.00017 -0.00040 -0.00067 -0.00102 3.21692 R14 1.83705 0.00005 0.00020 0.00013 0.00029 1.83734 R15 3.74254 0.00001 -0.00558 -0.00282 -0.00844 3.73410 R16 1.89145 -0.00017 -0.00039 -0.00085 -0.00132 1.89013 R17 3.17578 -0.00001 0.00240 -0.00112 0.00134 3.17712 R18 1.89505 -0.00023 0.00196 -0.00067 0.00129 1.89634 R19 1.83621 0.00018 0.00002 0.00029 0.00031 1.83651 R20 3.75445 0.00026 -0.00729 -0.00026 -0.00754 3.74690 R21 3.17037 0.00017 0.00465 -0.00056 0.00407 3.17444 R22 1.88351 0.00018 -0.00079 0.00036 -0.00037 1.88314 R23 1.81531 -0.00002 -0.00010 0.00005 -0.00005 1.81526 R24 1.81482 0.00016 -0.00019 0.00023 0.00003 1.81485 R25 1.88299 0.00039 -0.00077 0.00063 -0.00017 1.88282 R26 1.81575 0.00003 -0.00003 0.00001 -0.00002 1.81573 R27 1.88016 -0.00033 -0.00013 -0.00030 -0.00038 1.87978 R28 1.81649 -0.00004 0.00001 -0.00004 -0.00003 1.81645 R29 1.87441 0.00018 0.00197 0.00077 0.00279 1.87720 A1 1.87768 -0.00007 -0.00388 -0.00145 -0.00532 1.87236 A2 1.86649 0.00011 -0.00262 0.00137 -0.00121 1.86528 A3 1.89044 -0.00007 -0.00251 -0.00096 -0.00348 1.88697 A4 1.89807 -0.00013 -0.00426 -0.00207 -0.00636 1.89171 A5 2.53900 -0.00003 0.00649 0.00008 0.00651 2.54551 A6 1.48114 -0.00004 -0.00011 -0.00094 -0.00105 1.48009 A7 1.47967 0.00005 0.00095 0.00092 0.00183 1.48151 A8 1.47026 0.00007 0.00110 0.00142 0.00247 1.47273 A9 1.47422 0.00001 0.00592 0.00037 0.00626 1.48047 A10 2.49455 0.00020 0.00686 0.00306 0.00992 2.50448 A11 2.91740 0.00022 0.00096 0.00135 0.00199 2.91939 A12 3.05070 0.00013 -0.00414 0.00073 -0.00349 3.04721 A13 1.83060 -0.00013 -0.00044 -0.00094 -0.00163 1.82897 A14 2.04074 -0.00008 0.00143 -0.00088 0.00051 2.04125 A15 1.79952 0.00016 0.00203 0.00308 0.00525 1.80477 A16 3.04421 0.00031 -0.00124 0.00228 0.00103 3.04525 A17 2.93637 -0.00011 -0.00074 -0.00192 -0.00287 2.93351 A18 1.82896 0.00002 -0.00349 -0.00149 -0.00504 1.82392 A19 1.82060 -0.00017 0.00033 -0.00189 -0.00154 1.81906 A20 2.03419 0.00007 0.00224 0.00178 0.00403 2.03822 A21 2.89030 0.00027 -0.00331 0.00150 -0.00226 2.88804 A22 3.07993 -0.00016 0.00077 -0.00040 0.00019 3.08012 A23 1.83614 -0.00025 0.00034 -0.00195 -0.00191 1.83423 A24 2.04378 0.00031 0.00805 0.00262 0.01087 2.05465 A25 1.84631 -0.00013 0.00283 -0.00229 0.00045 1.84676 A26 3.07631 -0.00011 -0.00473 -0.00073 -0.00538 3.07093 A27 2.89002 0.00017 0.00075 0.00081 0.00141 2.89143 A28 1.83849 -0.00028 0.00117 -0.00323 -0.00217 1.83632 A29 1.85910 -0.00014 -0.00026 -0.00360 -0.00374 1.85536 A30 2.06755 0.00018 0.00534 0.00051 0.00575 2.07330 A31 3.01427 0.00012 -0.00309 -0.00031 -0.00355 3.01072 A32 1.52810 -0.00007 0.00302 0.00221 0.00522 1.53332 A33 1.84713 0.00043 -0.02202 0.00569 -0.01632 1.83081 A34 1.83468 -0.00020 0.00080 -0.00115 -0.00024 1.83444 A35 2.99983 -0.00008 -0.00429 -0.00213 -0.00657 2.99326 A36 1.85174 0.00033 -0.01605 0.00277 -0.01326 1.83847 A37 1.52373 0.00015 0.00422 0.00642 0.01039 1.53411 A38 1.83368 -0.00036 0.00053 -0.00231 -0.00156 1.83211 A39 2.98837 0.00015 -0.00011 0.00135 0.00098 2.98935 A40 1.85421 -0.00015 -0.00515 -0.00435 -0.00942 1.84478 A41 1.55542 -0.00005 0.00163 0.00246 0.00378 1.55920 A42 1.82476 -0.00004 -0.00050 -0.00008 -0.00058 1.82418 A43 2.99902 -0.00039 -0.00522 -0.00498 -0.01022 2.98881 A44 1.74651 0.00025 0.00967 0.00611 0.01576 1.76227 A45 1.54300 0.00027 0.00561 0.00614 0.01176 1.55476 A46 1.81859 0.00005 -0.00031 0.00088 0.00032 1.81892 D1 2.95761 0.00004 0.02197 0.01048 0.03243 2.99003 D2 -0.17769 0.00003 0.02645 0.01065 0.03717 -0.14052 D3 1.07952 0.00012 0.02467 0.01178 0.03641 1.11593 D4 -1.43994 -0.00008 0.01775 0.00858 0.02628 -1.41367 D5 2.98861 0.00001 0.02125 0.00940 0.03065 3.01926 D6 -0.15926 0.00002 0.01678 0.00922 0.02591 -0.13335 D7 -1.41969 -0.00004 0.01897 0.00879 0.02774 -1.39195 D8 1.10461 0.00014 0.02397 0.01146 0.03549 1.14010 D9 3.01163 0.00008 0.02069 0.00260 0.02322 3.03485 D10 -1.40681 -0.00001 0.01654 0.00076 0.01727 -1.38954 D11 1.16211 -0.00006 0.02308 0.00070 0.02368 1.18580 D12 -0.10997 -0.00007 0.01486 -0.00038 0.01428 -0.09569 D13 3.01417 -0.00006 0.01835 0.00073 0.01903 3.03320 D14 1.14984 0.00000 0.02218 0.00198 0.02409 1.17393 D15 -1.41829 0.00006 0.01756 0.00231 0.01978 -1.39851 D16 -0.14747 0.00009 0.02422 0.00373 0.02800 -0.11947 D17 0.06337 -0.00004 -0.03245 -0.01029 -0.04259 0.02077 D18 -1.91692 -0.00011 -0.03538 -0.01301 -0.04824 -1.96516 D19 -0.11271 -0.00006 0.03787 0.00520 0.04324 -0.06947 D20 -1.94575 0.00015 0.03689 0.00560 0.04259 -1.90316 D21 -0.99555 0.00002 -0.02210 -0.00450 -0.02656 -1.02211 D22 1.14922 -0.00004 -0.01975 -0.00448 -0.02427 1.12496 D23 2.04582 -0.00009 0.02054 -0.00402 0.01638 2.06220 D24 0.04810 0.00000 0.01905 -0.00449 0.01463 0.06272 D25 -1.02570 0.00000 -0.02187 -0.00312 -0.02501 -1.05071 D26 1.12087 0.00002 -0.02081 -0.00272 -0.02355 1.09731 D27 0.07652 -0.00011 -0.03021 -0.01170 -0.04174 0.03478 D28 -1.92527 0.00004 -0.02946 -0.00930 -0.03853 -1.96380 D29 -1.91752 0.00022 0.03687 0.00552 0.04260 -1.87492 D30 -0.08663 -0.00010 0.03824 0.00503 0.04347 -0.04316 D31 0.20041 0.00009 -0.02991 -0.00390 -0.03371 0.16670 D32 2.20689 0.00004 -0.03283 -0.00609 -0.03889 2.16801 D33 -0.07525 0.00006 0.05926 0.00871 0.06794 -0.00731 D34 -2.11924 0.00022 0.05098 0.01150 0.06253 -2.05671 D35 1.67657 0.00004 -0.06379 -0.00211 -0.06590 1.61067 D36 -0.15438 0.00011 -0.06344 -0.00248 -0.06582 -0.22020 D37 -0.86473 -0.00017 -0.02868 -0.00878 -0.03771 -0.90245 D38 1.30940 -0.00001 -0.01769 -0.00797 -0.02582 1.28357 D39 1.82482 0.00001 0.03800 0.01949 0.05739 1.88221 D40 -0.21363 0.00023 0.03104 0.02208 0.05317 -0.16046 D41 -0.90498 0.00000 -0.02183 -0.00657 -0.02842 -0.93340 D42 1.30530 -0.00003 -0.01499 -0.00984 -0.02494 1.28036 D43 0.22192 -0.00006 -0.00169 0.00016 -0.00130 0.22062 D44 -1.85414 0.00023 -0.00549 0.00699 0.00169 -1.85245 D45 1.36499 0.00010 0.00609 0.00572 0.01206 1.37705 D46 -0.45257 0.00000 0.00537 0.00364 0.00916 -0.44341 D47 0.15606 0.00023 0.02969 0.01823 0.04795 0.20401 D48 2.22135 -0.00012 0.03434 0.01156 0.04583 2.26719 D49 0.26013 -0.00026 -0.03420 -0.01643 -0.05064 0.20949 D50 2.10570 0.00015 -0.05618 -0.00998 -0.06616 2.03954 D51 -0.10929 -0.00022 -0.03822 -0.01196 -0.05014 -0.15943 D52 1.73985 0.00015 -0.05371 -0.00744 -0.06116 1.67869 D53 0.01770 0.00000 0.03786 -0.00015 0.03778 0.05548 D54 -1.84204 0.00018 0.04279 0.00369 0.04656 -1.79548 D55 0.18893 0.00011 -0.02223 0.00100 -0.02124 0.16768 D56 -1.55611 -0.00022 -0.03361 -0.00687 -0.04049 -1.59660 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.047603 0.001800 NO RMS Displacement 0.011555 0.001200 NO Predicted change in Energy=-5.152503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.082948 -0.056397 0.042375 2 8 0 0.070203 -0.018027 1.002794 3 1 0 2.837017 -0.017046 2.361577 4 1 0 1.612259 -0.547203 1.556224 5 8 0 2.478615 -0.826079 1.962602 6 1 0 -1.463539 0.554721 1.452813 7 1 0 -2.716248 0.099940 2.261263 8 8 0 -2.341761 0.873643 1.808997 9 1 0 0.154428 2.739124 2.344939 10 1 0 0.598131 1.515570 1.474162 11 8 0 0.896900 2.408619 1.811246 12 1 0 -0.474158 -1.483858 1.580395 13 1 0 -0.048004 -2.643488 2.548366 14 8 0 -0.787182 -2.343148 1.993492 15 1 0 2.361194 2.137291 2.591540 16 1 0 3.910543 2.181092 2.480625 17 8 0 3.203372 1.849502 3.039821 18 1 0 -3.798719 -2.070405 2.515311 19 1 0 -2.261892 -2.005645 2.723696 20 8 0 -3.131269 -1.677564 3.083214 21 1 0 -1.421645 2.633267 4.177977 22 1 0 -1.937718 2.210215 2.782766 23 8 0 -1.563115 2.978012 3.292337 24 1 0 1.377603 -2.343292 4.408013 25 1 0 2.027993 -2.086350 3.032987 26 8 0 1.626780 -2.797716 3.598467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961270 0.000000 3 H 3.600713 3.082458 0.000000 4 H 2.207130 1.721700 1.558746 0.000000 5 O 3.165265 2.715627 0.970653 0.996738 0.000000 6 H 2.180464 1.697917 4.432556 3.268863 4.207977 7 H 3.575388 3.059733 5.555403 4.433040 5.285197 8 O 3.140883 2.694923 5.283788 4.209154 5.113577 9 H 3.622410 3.067626 3.846171 3.680664 4.273020 10 H 2.187809 1.689028 2.854650 2.300048 3.042715 11 O 3.141294 2.688054 3.154484 3.051829 3.603888 12 H 2.171064 1.666917 3.704816 2.287148 3.049201 13 H 3.604188 3.048903 3.905948 2.852232 3.167000 14 O 3.129411 2.668854 4.322159 3.028851 3.601094 15 H 4.062131 3.523939 2.218210 2.973094 3.031652 16 H 5.059832 4.665653 2.449171 3.685135 3.370733 17 O 4.728021 4.177786 2.019464 3.236803 2.973955 18 H 5.023841 4.633414 6.947871 5.702515 6.423298 19 H 4.060458 3.514370 5.484936 4.301057 4.943990 20 O 4.712332 4.163128 6.236868 5.109841 5.783735 21 H 5.157645 4.397358 5.334761 5.117964 5.664538 22 H 4.090277 3.487851 5.285469 4.659409 5.421784 23 O 4.741246 4.109256 5.403503 5.052151 5.707441 24 H 5.095568 4.325699 3.424794 3.378417 3.081265 25 H 4.104591 3.497511 2.321063 2.173163 1.713787 26 O 4.748056 4.109394 3.275164 3.039042 2.699820 6 7 8 9 10 6 H 0.000000 7 H 1.558748 0.000000 8 O 0.999926 0.971288 0.000000 9 H 2.861001 3.900394 3.161995 0.000000 10 H 2.274680 3.688990 3.027731 1.565954 0.000000 11 O 3.022761 4.311305 3.584004 0.972279 1.000213 12 H 2.269572 2.828244 3.016291 4.337422 3.187108 13 H 3.665039 3.837753 4.263590 5.390257 4.343865 14 O 3.024473 3.124369 3.577499 5.180698 4.132615 15 H 4.292995 5.480902 4.932237 2.300615 2.177949 16 H 5.708085 6.949364 6.422757 3.799764 3.525331 17 O 5.096579 6.221657 5.763309 3.251207 3.057790 18 H 3.670593 2.438582 3.359914 6.227999 5.768492 19 H 2.967825 2.203128 3.022144 5.338061 4.705319 20 O 3.228409 2.001841 2.958988 5.554097 5.166583 21 H 3.427627 3.430384 3.091109 2.419761 3.555188 22 H 2.175840 2.308968 1.702322 2.201934 2.936921 23 O 3.044028 3.267434 2.689788 1.976002 3.180485 24 H 5.020336 5.228531 5.562125 5.619910 4.909774 25 H 4.654353 5.280459 5.417976 5.221959 4.177113 26 O 5.039121 5.389473 5.694769 5.864789 4.916831 11 12 13 14 15 11 O 0.000000 12 H 4.133337 0.000000 13 H 5.192299 1.569496 0.000000 14 O 5.044665 1.003500 0.971840 0.000000 15 H 1.681260 4.708965 5.353684 5.508563 0.000000 16 H 3.095461 5.785143 6.241093 6.540234 1.553932 17 O 2.672419 5.173533 5.567758 5.881976 0.996515 18 H 6.527343 3.502971 3.794388 3.068557 7.460230 19 H 5.504204 2.185266 2.310602 1.679844 6.209211 20 O 5.877154 3.058794 3.274995 2.669314 6.705371 21 H 3.320773 4.959423 5.690928 5.471675 4.131906 22 H 3.003044 4.151371 5.213865 4.762332 4.303780 23 O 2.927373 4.901516 5.869439 5.532072 4.074080 24 H 5.436446 3.487560 2.362363 3.242870 4.933827 25 H 4.793410 2.955297 2.203411 3.011927 4.259700 26 O 5.552730 3.195744 1.982775 2.934244 5.089947 16 17 18 19 20 16 H 0.000000 17 O 0.960595 0.000000 18 H 8.803928 8.041770 0.000000 19 H 7.462359 6.695611 1.552243 0.000000 20 O 8.052295 7.250500 0.960379 0.996347 0.000000 21 H 5.614063 4.827057 5.526252 4.933604 4.764933 22 H 5.856133 5.160136 4.675314 4.228718 4.077948 23 O 5.590607 4.904763 5.575680 5.064433 4.917035 24 H 5.531786 4.773354 5.518252 4.024532 4.746390 25 H 4.696824 4.107614 5.849685 4.301777 5.175675 26 O 5.590499 4.939065 5.580166 4.063787 4.915206 21 22 23 24 25 21 H 0.000000 22 H 1.546583 0.000000 23 O 0.960844 0.994738 0.000000 24 H 5.714442 5.862356 6.181330 0.000000 25 H 5.956995 5.852345 6.213782 1.542635 0.000000 26 O 6.254942 6.200838 6.605163 0.961226 0.993369 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007256 0.002434 2.354363 2 8 0 -0.005979 0.006009 1.393101 3 1 0 2.428771 1.366337 0.080450 4 1 0 1.103190 1.221981 0.887721 5 8 0 1.734454 1.893204 0.507654 6 1 0 -1.093085 -1.199135 0.894352 7 1 0 -2.417163 -1.350166 0.085834 8 8 0 -1.720374 -1.876787 0.510752 9 1 0 1.356599 -2.324558 -0.063664 10 1 0 1.178117 -1.076739 0.865477 11 8 0 1.859644 -1.708488 0.495558 12 1 0 -1.178744 1.068686 0.869694 13 1 0 -1.353215 2.334976 -0.041011 14 8 0 -1.861288 1.697867 0.488542 15 1 0 3.020071 -0.746123 -0.248685 16 1 0 4.408802 -0.061892 -0.114683 17 8 0 3.625566 -0.076507 -0.670624 18 1 0 -4.394167 0.066214 -0.093070 19 1 0 -3.008468 0.740512 -0.279131 20 8 0 -3.623665 0.059091 -0.666308 21 1 0 -0.094765 -2.888831 -1.915792 22 1 0 -0.741112 -2.821335 -0.512368 23 8 0 -0.052512 -3.299239 -1.048036 24 1 0 0.035507 2.824061 -1.888444 25 1 0 0.738219 2.840955 -0.515260 26 8 0 0.046490 3.305177 -1.056361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6993738 0.6168524 0.3843497 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 565.0179051813 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775031283 A.U. after 8 cycles Convg = 0.5391D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000116224 -0.000031829 0.000012140 2 8 0.000551462 0.000170077 -0.000294666 3 1 -0.000378305 0.000659022 0.001152602 4 1 -0.000301448 0.001308502 -0.000281320 5 8 0.000264654 -0.001059726 -0.000577055 6 1 -0.000517365 -0.000338182 0.000355754 7 1 -0.000104886 0.000021377 0.001091343 8 8 0.000182872 -0.000086643 -0.000793985 9 1 -0.000347482 -0.000134112 -0.000390942 10 1 -0.001080354 0.000835660 -0.000230293 11 8 0.001580558 -0.000126339 -0.000304185 12 1 0.000992256 -0.001514558 0.000513432 13 1 0.000174746 0.000166134 -0.000232726 14 8 -0.001219877 0.000042181 -0.000574324 15 1 -0.001143753 -0.000130978 0.001656745 16 1 -0.000118963 0.000428186 0.000042002 17 8 0.001119138 -0.000797543 -0.001513551 18 1 0.000055353 -0.000461540 -0.000074506 19 1 0.000654085 0.000352605 0.000468554 20 8 -0.000722584 0.000489208 -0.000512977 21 1 0.000163612 -0.000062929 0.000002699 22 1 0.000240007 0.000276776 0.000034210 23 8 -0.000292293 0.000041282 0.000116848 24 1 0.000111914 -0.000179080 0.000049881 25 1 -0.000023383 -0.000095030 0.000182980 26 8 0.000043814 0.000227481 0.000101341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656745 RMS 0.000612997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000867337 RMS 0.000181219 Search for a local minimum. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.50D+00 RLast= 2.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00331 0.00470 0.00499 0.00503 Eigenvalues --- 0.00558 0.00589 0.00648 0.00723 0.00789 Eigenvalues --- 0.00831 0.00846 0.01013 0.01702 0.02156 Eigenvalues --- 0.02723 0.04335 0.04506 0.04802 0.05091 Eigenvalues --- 0.05515 0.06094 0.06620 0.07400 0.07526 Eigenvalues --- 0.08059 0.08344 0.08795 0.08803 0.09133 Eigenvalues --- 0.09326 0.09410 0.09525 0.09736 0.10275 Eigenvalues --- 0.10760 0.10944 0.12421 0.12827 0.13757 Eigenvalues --- 0.14397 0.15574 0.15684 0.15909 0.16740 Eigenvalues --- 0.17802 0.18638 0.18952 0.19251 0.19966 Eigenvalues --- 0.20457 0.21310 0.21525 0.21839 0.24010 Eigenvalues --- 0.39569 0.43334 0.44064 0.44242 0.46539 Eigenvalues --- 0.47701 0.48527 0.49976 0.51788 0.53529 Eigenvalues --- 0.53791 0.53892 0.54491 0.55258 0.55288 Eigenvalues --- 0.55486 0.557841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.28133560D-05. Quartic linear search produced a step of 0.93954. Iteration 1 RMS(Cart)= 0.01811128 RMS(Int)= 0.00077776 Iteration 2 RMS(Cart)= 0.00018589 RMS(Int)= 0.00013146 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81654 -0.00001 0.00016 -0.00001 0.00015 1.81669 R2 3.25354 -0.00037 0.00753 -0.00500 0.00243 3.25597 R3 3.20860 0.00041 -0.00152 0.00668 0.00515 3.21375 R4 3.19180 0.00035 0.00924 0.00704 0.01615 3.20795 R5 3.15002 0.00087 -0.00703 0.01610 0.00901 3.15902 R6 1.83427 0.00045 -0.00059 0.00029 -0.00025 1.83401 R7 3.81623 -0.00047 -0.00495 -0.00590 -0.01079 3.80544 R8 1.88356 0.00039 -0.00101 0.00103 -0.00008 1.88348 R9 3.23859 0.00012 -0.02569 0.00116 -0.02447 3.21412 R10 1.88959 -0.00005 -0.00061 -0.00073 -0.00134 1.88825 R11 1.83547 0.00034 0.00006 0.00013 0.00017 1.83564 R12 3.78293 -0.00019 -0.00674 -0.00407 -0.01083 3.77210 R13 3.21692 0.00021 -0.00096 0.00063 -0.00026 3.21667 R14 1.83734 0.00008 0.00027 0.00006 0.00032 1.83766 R15 3.73410 0.00006 -0.00793 -0.00039 -0.00830 3.72580 R16 1.89013 -0.00001 -0.00124 -0.00044 -0.00181 1.88832 R17 3.17712 0.00002 0.00126 -0.00046 0.00085 3.17797 R18 1.89634 -0.00034 0.00122 -0.00160 -0.00045 1.89589 R19 1.83651 0.00019 0.00029 0.00023 0.00054 1.83705 R20 3.74690 0.00025 -0.00709 0.00152 -0.00552 3.74138 R21 3.17444 0.00013 0.00383 0.00150 0.00532 3.17977 R22 1.88314 0.00022 -0.00034 0.00029 0.00001 1.88316 R23 1.81526 0.00004 -0.00004 0.00011 0.00007 1.81533 R24 1.81485 0.00019 0.00003 0.00029 0.00032 1.81517 R25 1.88282 0.00043 -0.00016 0.00029 0.00013 1.88295 R26 1.81573 0.00005 -0.00002 0.00005 0.00003 1.81576 R27 1.87978 -0.00011 -0.00036 -0.00023 -0.00051 1.87927 R28 1.81645 -0.00007 -0.00003 -0.00014 -0.00017 1.81629 R29 1.87720 -0.00007 0.00262 0.00005 0.00274 1.87993 A1 1.87236 0.00000 -0.00500 -0.00081 -0.00580 1.86657 A2 1.86528 0.00012 -0.00114 0.00159 0.00049 1.86578 A3 1.88697 -0.00006 -0.00327 -0.00124 -0.00448 1.88248 A4 1.89171 -0.00002 -0.00598 -0.00153 -0.00752 1.88419 A5 2.54551 -0.00012 0.00611 -0.00078 0.00528 2.55078 A6 1.48009 -0.00005 -0.00099 -0.00043 -0.00140 1.47869 A7 1.48151 0.00002 0.00172 0.00116 0.00285 1.48436 A8 1.47273 0.00008 0.00232 0.00122 0.00343 1.47616 A9 1.48047 -0.00007 0.00588 -0.00087 0.00499 1.48547 A10 2.50448 0.00008 0.00932 0.00277 0.01204 2.51651 A11 2.91939 0.00010 0.00187 0.00113 0.00263 2.92201 A12 3.04721 0.00014 -0.00328 0.00077 -0.00259 3.04461 A13 1.82897 -0.00004 -0.00153 -0.00062 -0.00241 1.82656 A14 2.04125 -0.00003 0.00048 0.00023 0.00074 2.04199 A15 1.80477 0.00002 0.00494 0.00150 0.00652 1.81130 A16 3.04525 0.00017 0.00097 0.00123 0.00223 3.04748 A17 2.93351 -0.00027 -0.00270 -0.00218 -0.00519 2.92832 A18 1.82392 0.00021 -0.00473 0.00074 -0.00404 1.81988 A19 1.81906 -0.00017 -0.00145 -0.00106 -0.00252 1.81654 A20 2.03822 0.00001 0.00378 0.00142 0.00517 2.04339 A21 2.88804 0.00028 -0.00212 0.00343 0.00085 2.88890 A22 3.08012 -0.00022 0.00018 -0.00168 -0.00173 3.07839 A23 1.83423 -0.00017 -0.00180 -0.00192 -0.00396 1.83027 A24 2.05465 0.00015 0.01022 0.00150 0.01188 2.06653 A25 1.84676 -0.00003 0.00042 -0.00235 -0.00204 1.84473 A26 3.07093 0.00002 -0.00505 0.00033 -0.00463 3.06631 A27 2.89143 0.00013 0.00132 0.00140 0.00248 2.89391 A28 1.83632 -0.00022 -0.00204 -0.00359 -0.00573 1.83059 A29 1.85536 -0.00010 -0.00351 -0.00426 -0.00770 1.84766 A30 2.07330 0.00011 0.00541 0.00008 0.00540 2.07870 A31 3.01072 0.00015 -0.00334 0.00079 -0.00281 3.00791 A32 1.53332 -0.00013 0.00490 0.00075 0.00559 1.53890 A33 1.83081 0.00051 -0.01534 0.01090 -0.00440 1.82641 A34 1.83444 -0.00020 -0.00023 -0.00175 -0.00185 1.83259 A35 2.99326 0.00010 -0.00617 0.00106 -0.00533 2.98793 A36 1.83847 0.00038 -0.01246 0.00839 -0.00398 1.83449 A37 1.53411 0.00004 0.00976 0.00341 0.01291 1.54702 A38 1.83211 -0.00029 -0.00147 -0.00254 -0.00379 1.82833 A39 2.98935 0.00013 0.00092 0.00185 0.00253 2.99188 A40 1.84478 -0.00014 -0.00885 -0.00252 -0.01139 1.83339 A41 1.55920 -0.00005 0.00355 0.00043 0.00379 1.56299 A42 1.82418 -0.00004 -0.00054 -0.00013 -0.00071 1.82347 A43 2.98881 -0.00002 -0.00960 0.00024 -0.00940 2.97941 A44 1.76227 0.00016 0.01481 0.00475 0.01950 1.78177 A45 1.55476 0.00002 0.01105 0.00168 0.01275 1.56751 A46 1.81892 0.00011 0.00030 0.00138 0.00133 1.82024 D1 2.99003 0.00003 0.03047 0.01025 0.04071 3.03074 D2 -0.14052 -0.00002 0.03492 0.00963 0.04463 -0.09589 D3 1.11593 0.00011 0.03421 0.01168 0.04581 1.16174 D4 -1.41367 0.00001 0.02469 0.00899 0.03366 -1.38001 D5 3.01926 0.00001 0.02880 0.00780 0.03662 3.05588 D6 -0.13335 0.00006 0.02434 0.00841 0.03268 -0.10067 D7 -1.39195 -0.00004 0.02606 0.00684 0.03292 -1.35903 D8 1.14010 0.00005 0.03334 0.00964 0.04303 1.18313 D9 3.03485 0.00006 0.02181 0.00199 0.02374 3.05859 D10 -1.38954 0.00005 0.01623 0.00101 0.01722 -1.37232 D11 1.18580 -0.00008 0.02225 -0.00007 0.02213 1.20792 D12 -0.09569 -0.00003 0.01341 0.00109 0.01436 -0.08133 D13 3.03320 -0.00003 0.01788 0.00126 0.01911 3.05231 D14 1.17393 -0.00004 0.02263 0.00175 0.02435 1.19827 D15 -1.39851 0.00007 0.01858 0.00266 0.02118 -1.37733 D16 -0.11947 0.00006 0.02631 0.00217 0.02851 -0.09096 D17 0.02077 -0.00004 -0.04002 -0.00900 -0.04889 -0.02812 D18 -1.96516 -0.00003 -0.04532 -0.01056 -0.05570 -2.02085 D19 -0.06947 -0.00003 0.04062 0.00447 0.04526 -0.02421 D20 -1.90316 0.00019 0.04002 0.00573 0.04586 -1.85730 D21 -1.02211 0.00002 -0.02496 -0.00435 -0.02928 -1.05139 D22 1.12496 -0.00002 -0.02280 -0.00366 -0.02648 1.09847 D23 2.06220 -0.00004 0.01539 -0.00506 0.01017 2.07236 D24 0.06272 0.00001 0.01374 -0.00542 0.00839 0.07111 D25 -1.05071 -0.00001 -0.02350 -0.00212 -0.02558 -1.07629 D26 1.09731 0.00001 -0.02213 -0.00066 -0.02280 1.07452 D27 0.03478 -0.00006 -0.03921 -0.00903 -0.04806 -0.01328 D28 -1.96380 0.00001 -0.03620 -0.00896 -0.04488 -2.00868 D29 -1.87492 0.00021 0.04003 0.00411 0.04434 -1.83058 D30 -0.04316 -0.00006 0.04084 0.00271 0.04378 0.00062 D31 0.16670 0.00000 -0.03167 -0.00232 -0.03399 0.13271 D32 2.16801 0.00014 -0.03653 -0.00139 -0.03804 2.12997 D33 -0.00731 0.00008 0.06383 0.00440 0.06823 0.06092 D34 -2.05671 0.00016 0.05875 0.00792 0.06687 -1.98983 D35 1.61067 0.00003 -0.06192 0.00285 -0.05902 1.55165 D36 -0.22020 0.00010 -0.06184 0.00302 -0.05863 -0.27883 D37 -0.90245 -0.00008 -0.03543 -0.00742 -0.04300 -0.94545 D38 1.28357 -0.00002 -0.02426 -0.00795 -0.03235 1.25122 D39 1.88221 0.00004 0.05392 0.01989 0.07363 1.95583 D40 -0.16046 0.00019 0.04996 0.02318 0.07320 -0.08726 D41 -0.93340 0.00000 -0.02670 -0.00639 -0.03310 -0.96650 D42 1.28036 -0.00005 -0.02344 -0.01072 -0.03420 1.24616 D43 0.22062 -0.00002 -0.00122 0.00063 -0.00038 0.22024 D44 -1.85245 0.00021 0.00159 0.00888 0.01075 -1.84170 D45 1.37705 0.00014 0.01133 0.00597 0.01765 1.39470 D46 -0.44341 0.00002 0.00861 0.00407 0.01281 -0.43060 D47 0.20401 0.00024 0.04506 0.02039 0.06541 0.26943 D48 2.26719 -0.00006 0.04306 0.01244 0.05532 2.32250 D49 0.20949 -0.00029 -0.04758 -0.01841 -0.06605 0.14344 D50 2.03954 0.00019 -0.06216 -0.00697 -0.06917 1.97037 D51 -0.15943 -0.00019 -0.04711 -0.01328 -0.06047 -0.21990 D52 1.67869 0.00020 -0.05746 -0.00377 -0.06131 1.61739 D53 0.05548 0.00000 0.03550 -0.00351 0.03191 0.08739 D54 -1.79548 0.00016 0.04375 -0.00100 0.04274 -1.75275 D55 0.16768 0.00007 -0.01996 0.00150 -0.01847 0.14921 D56 -1.59660 -0.00011 -0.03805 -0.00387 -0.04195 -1.63855 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.072387 0.001800 NO RMS Displacement 0.018135 0.001200 NO Predicted change in Energy=-5.389413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.080557 -0.059820 0.053055 2 8 0 0.065226 -0.019934 1.013455 3 1 0 2.828993 -0.017246 2.377299 4 1 0 1.611517 -0.545327 1.562664 5 8 0 2.477517 -0.824688 1.969366 6 1 0 -1.472404 0.553192 1.460007 7 1 0 -2.720898 0.104912 2.272938 8 8 0 -2.350437 0.875367 1.811709 9 1 0 0.147680 2.755229 2.328562 10 1 0 0.598157 1.523123 1.478979 11 8 0 0.898890 2.415684 1.812760 12 1 0 -0.477217 -1.495436 1.581939 13 1 0 -0.042751 -2.656544 2.538862 14 8 0 -0.788863 -2.355930 1.992993 15 1 0 2.354455 2.137283 2.607731 16 1 0 3.902968 2.171043 2.496586 17 8 0 3.194349 1.843094 3.056160 18 1 0 -3.791774 -2.062469 2.522536 19 1 0 -2.257411 -2.005444 2.735870 20 8 0 -3.125358 -1.669865 3.092101 21 1 0 -1.421015 2.661163 4.151855 22 1 0 -1.944503 2.226895 2.763566 23 8 0 -1.570013 2.999713 3.265043 24 1 0 1.411715 -2.381598 4.396154 25 1 0 2.043002 -2.092598 3.016484 26 8 0 1.640354 -2.815027 3.569324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961349 0.000000 3 H 3.599698 3.081962 0.000000 4 H 2.204195 1.722987 1.557160 0.000000 5 O 3.162702 2.716715 0.970519 0.996696 0.000000 6 H 2.183343 1.700644 4.434957 3.275340 4.214246 7 H 3.578152 3.060127 5.552217 4.438144 5.289597 8 O 3.142797 2.697073 5.286128 4.216335 5.120955 9 H 3.620350 3.072107 3.857258 3.690947 4.286370 10 H 2.192459 1.697573 2.855932 2.304862 3.047079 11 O 3.145529 2.695575 3.156446 3.055809 3.607852 12 H 2.170159 1.671683 3.707920 2.294753 3.054579 13 H 3.596862 3.047989 3.903705 2.854261 3.167298 14 O 3.129116 2.673170 4.325045 3.037317 3.607561 15 H 4.065002 3.526453 2.218171 2.973301 3.032478 16 H 5.055534 4.661365 2.440545 3.674455 3.359207 17 O 4.726037 4.175516 2.013754 3.231167 2.968507 18 H 5.010378 4.617978 6.930987 5.693736 6.414211 19 H 4.055742 3.507650 5.472935 4.298484 4.939763 20 O 4.701695 4.150044 6.220642 5.103112 5.776423 21 H 5.143795 4.387112 5.327804 5.116809 5.666830 22 H 4.083724 3.485706 5.288822 4.666118 5.431130 23 O 4.733074 4.106328 5.407531 5.058413 5.717282 24 H 5.101484 4.339716 3.416813 3.382377 3.073956 25 H 4.094544 3.495663 2.309421 2.166523 1.700840 26 O 4.731625 4.101956 3.265174 3.029695 2.687407 6 7 8 9 10 6 H 0.000000 7 H 1.555812 0.000000 8 O 0.999217 0.971378 0.000000 9 H 2.868453 3.905895 3.168849 0.000000 10 H 2.286558 3.695649 3.037187 1.562948 0.000000 11 O 3.035843 4.319062 3.595929 0.972450 0.999257 12 H 2.280820 2.841250 3.030257 4.360745 3.206046 13 H 3.675628 3.856012 4.281187 5.419205 4.359327 14 O 3.035506 3.141158 3.593419 5.207079 4.151517 15 H 4.297844 5.477392 4.935797 2.308603 2.176202 16 H 5.708464 6.942228 6.422843 3.804169 3.518111 17 O 5.098052 6.214890 5.764530 3.262450 3.054520 18 H 3.653783 2.430353 3.348672 6.226326 5.763417 19 H 2.964908 2.209690 3.026846 5.349240 4.710078 20 O 3.215271 1.996108 2.952645 5.556728 5.163516 21 H 3.419389 3.428475 3.086936 2.407083 3.537860 22 H 2.173344 2.312210 1.702187 2.201271 2.934379 23 O 3.041898 3.269355 2.689625 1.971608 3.173532 24 H 5.054907 5.269655 5.607224 5.679764 4.941521 25 H 4.667002 5.298742 5.437151 5.250421 4.186280 26 O 5.048107 5.406217 5.712673 5.898756 4.926994 11 12 13 14 15 11 O 0.000000 12 H 4.152566 0.000000 13 H 5.209742 1.566088 0.000000 14 O 5.064513 1.003264 0.972124 0.000000 15 H 1.681712 4.718820 5.360235 5.517909 0.000000 16 H 3.090624 5.784952 6.235069 6.539141 1.552864 17 O 2.672645 5.176824 5.567150 5.884565 0.996523 18 H 6.523800 3.491781 3.795835 3.063333 7.444548 19 H 5.510058 2.181916 2.316779 1.682659 6.200638 20 O 5.875627 3.053467 3.283607 2.671691 6.690092 21 H 3.303571 4.977202 5.725327 5.498321 4.112534 22 H 3.004090 4.171920 5.245487 4.788693 4.302714 23 O 2.923302 4.922744 5.903652 5.559786 4.071522 24 H 5.472734 3.503305 2.374995 3.258586 4.950505 25 H 4.804431 2.960748 2.212809 3.022638 4.260983 26 O 5.567371 3.189848 1.979852 2.932011 5.095093 16 17 18 19 20 16 H 0.000000 17 O 0.960632 0.000000 18 H 8.782502 8.021477 0.000000 19 H 7.446514 6.680982 1.550171 0.000000 20 O 8.031474 7.230551 0.960548 0.996416 0.000000 21 H 5.596868 4.813664 5.530631 4.947908 4.773434 22 H 5.853829 5.161464 4.676446 4.243981 4.084984 23 O 5.588448 4.907193 5.577923 5.079777 4.924831 24 H 5.526413 4.777174 5.539727 4.044814 4.774112 25 H 4.680641 4.100835 5.855724 4.310440 5.186171 26 O 5.579523 4.937239 5.583021 4.067265 4.924546 21 22 23 24 25 21 H 0.000000 22 H 1.545954 0.000000 23 O 0.960860 0.994469 0.000000 24 H 5.789083 5.930240 6.255288 0.000000 25 H 5.990553 5.884062 6.248784 1.544517 0.000000 26 O 6.300792 6.238704 6.649079 0.961137 0.994817 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014532 0.005558 2.343005 2 8 0 -0.013103 0.006484 1.381658 3 1 0 2.420828 1.366226 0.068049 4 1 0 1.101376 1.221900 0.882274 5 8 0 1.732154 1.893944 0.502959 6 1 0 -1.101434 -1.202038 0.884464 7 1 0 -2.417160 -1.357922 0.068919 8 8 0 -1.725690 -1.883290 0.504156 9 1 0 1.361269 -2.340892 -0.046195 10 1 0 1.181831 -1.081466 0.861799 11 8 0 1.866121 -1.711414 0.496521 12 1 0 -1.188739 1.077033 0.865585 13 1 0 -1.356072 2.347785 -0.034316 14 8 0 -1.870525 1.707160 0.485262 15 1 0 3.015897 -0.745264 -0.260263 16 1 0 4.398286 -0.051286 -0.123211 17 8 0 3.616497 -0.070558 -0.681107 18 1 0 -4.383509 0.059252 -0.109144 19 1 0 -3.003942 0.740693 -0.297459 20 8 0 -3.613005 0.052581 -0.682670 21 1 0 -0.074149 -2.914054 -1.891488 22 1 0 -0.734923 -2.840310 -0.495811 23 8 0 -0.042625 -3.322472 -1.022320 24 1 0 0.049081 2.873694 -1.875393 25 1 0 0.747580 2.853931 -0.497989 26 8 0 0.049966 3.325960 -1.027313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6952142 0.6195912 0.3828505 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.7528349058 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775112251 A.U. after 8 cycles Convg = 0.5205D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046193 0.000045664 0.000009743 2 8 0.000773528 0.000215219 -0.000334351 3 1 -0.000059524 0.000845544 0.001214890 4 1 -0.000780973 0.001092173 -0.000235059 5 8 0.000499075 -0.000706502 -0.000921001 6 1 0.000080559 -0.000230630 -0.000007727 7 1 -0.000309962 0.000012932 0.001135863 8 8 0.000056740 -0.000161372 -0.000643427 9 1 -0.000145626 0.000001128 -0.000141654 10 1 -0.000980762 0.000282385 -0.000454529 11 8 0.001202296 -0.000059888 -0.000353648 12 1 0.000688653 -0.001286762 0.000519738 13 1 0.000008576 0.000000623 -0.000038112 14 8 -0.000742521 0.000302718 -0.000568722 15 1 -0.001039466 -0.000251620 0.001655470 16 1 -0.000048001 0.000393036 0.000091514 17 8 0.000960698 -0.000607761 -0.001541229 18 1 -0.000034319 -0.000341867 0.000073889 19 1 0.000629430 0.000571064 0.000466202 20 8 -0.000600490 0.000101137 -0.000679386 21 1 0.000140212 -0.000050569 0.000018192 22 1 0.000087489 0.000019497 0.000051856 23 8 -0.000202687 0.000278525 0.000153271 24 1 0.000009848 -0.000137285 -0.000004413 25 1 -0.000743104 -0.000533512 0.000441962 26 8 0.000504137 0.000206125 0.000090669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655470 RMS 0.000573731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000750224 RMS 0.000196403 Search for a local minimum. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Trust test= 1.50D+00 RLast= 3.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00304 0.00416 0.00499 0.00503 Eigenvalues --- 0.00559 0.00589 0.00648 0.00714 0.00778 Eigenvalues --- 0.00830 0.00843 0.01018 0.01709 0.02167 Eigenvalues --- 0.02625 0.03934 0.04470 0.04778 0.05044 Eigenvalues --- 0.05395 0.05976 0.06339 0.07315 0.07765 Eigenvalues --- 0.07999 0.08380 0.08788 0.08806 0.09113 Eigenvalues --- 0.09336 0.09417 0.09548 0.09764 0.10246 Eigenvalues --- 0.10760 0.11069 0.12480 0.12850 0.13750 Eigenvalues --- 0.14407 0.15534 0.15768 0.15942 0.16731 Eigenvalues --- 0.17619 0.18613 0.18769 0.19306 0.19967 Eigenvalues --- 0.20434 0.21406 0.21478 0.22039 0.23978 Eigenvalues --- 0.39405 0.43199 0.44082 0.44337 0.46891 Eigenvalues --- 0.47625 0.48526 0.49941 0.51695 0.53516 Eigenvalues --- 0.53771 0.53866 0.54596 0.55256 0.55272 Eigenvalues --- 0.55479 0.558041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.44545639D-05. Quartic linear search produced a step of 0.60255. Iteration 1 RMS(Cart)= 0.01656069 RMS(Int)= 0.00030161 Iteration 2 RMS(Cart)= 0.00011997 RMS(Int)= 0.00007875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81669 -0.00001 0.00009 -0.00002 0.00007 1.81676 R2 3.25597 -0.00057 0.00147 -0.00834 -0.00693 3.24904 R3 3.21375 0.00020 0.00310 0.00479 0.00786 3.22161 R4 3.20795 0.00004 0.00973 0.00302 0.01265 3.22060 R5 3.15902 0.00073 0.00543 0.01534 0.02070 3.17973 R6 1.83401 0.00075 -0.00015 0.00053 0.00040 1.83442 R7 3.80544 -0.00047 -0.00650 -0.00517 -0.01163 3.79381 R8 1.88348 0.00053 -0.00005 0.00139 0.00128 1.88476 R9 3.21412 0.00062 -0.01474 0.00745 -0.00726 3.20687 R10 1.88825 0.00037 -0.00081 -0.00019 -0.00103 1.88722 R11 1.83564 0.00046 0.00010 0.00018 0.00029 1.83593 R12 3.77210 -0.00018 -0.00653 -0.00275 -0.00927 3.76283 R13 3.21667 0.00023 -0.00015 0.00199 0.00189 3.21856 R14 1.83766 0.00013 0.00019 0.00004 0.00025 1.83792 R15 3.72580 0.00008 -0.00500 0.00172 -0.00326 3.72254 R16 1.88832 0.00023 -0.00109 0.00015 -0.00103 1.88729 R17 3.17797 0.00007 0.00051 0.00025 0.00079 3.17877 R18 1.89589 -0.00037 -0.00027 -0.00192 -0.00225 1.89365 R19 1.83705 0.00015 0.00032 0.00009 0.00044 1.83749 R20 3.74138 0.00015 -0.00333 0.00301 -0.00028 3.74110 R21 3.17977 0.00009 0.00321 0.00233 0.00554 3.18531 R22 1.88316 0.00013 0.00001 0.00009 0.00013 1.88328 R23 1.81533 0.00004 0.00004 0.00007 0.00011 1.81544 R24 1.81517 0.00012 0.00019 0.00016 0.00035 1.81552 R25 1.88295 0.00030 0.00008 -0.00009 0.00000 1.88295 R26 1.81576 0.00006 0.00002 0.00006 0.00008 1.81584 R27 1.87927 0.00016 -0.00031 -0.00008 -0.00033 1.87894 R28 1.81629 -0.00007 -0.00010 -0.00011 -0.00021 1.81607 R29 1.87993 -0.00029 0.00165 -0.00058 0.00111 1.88104 A1 1.86657 0.00010 -0.00349 0.00051 -0.00298 1.86358 A2 1.86578 0.00011 0.00030 0.00208 0.00241 1.86818 A3 1.88248 -0.00005 -0.00270 -0.00094 -0.00361 1.87888 A4 1.88419 0.00007 -0.00453 -0.00081 -0.00534 1.87885 A5 2.55078 -0.00021 0.00318 -0.00257 0.00057 2.55135 A6 1.47869 -0.00005 -0.00084 0.00016 -0.00065 1.47804 A7 1.48436 -0.00003 0.00172 0.00043 0.00212 1.48648 A8 1.47616 0.00005 0.00207 0.00045 0.00242 1.47858 A9 1.48547 -0.00011 0.00301 -0.00159 0.00143 1.48690 A10 2.51651 -0.00002 0.00725 0.00175 0.00894 2.52546 A11 2.92201 -0.00006 0.00158 0.00031 0.00166 2.92368 A12 3.04461 0.00012 -0.00156 0.00133 -0.00029 3.04432 A13 1.82656 0.00008 -0.00145 0.00033 -0.00125 1.82531 A14 2.04199 0.00000 0.00044 0.00047 0.00097 2.04295 A15 1.81130 -0.00010 0.00393 0.00035 0.00427 1.81556 A16 3.04748 0.00000 0.00134 0.00064 0.00197 3.04944 A17 2.92832 -0.00038 -0.00313 -0.00213 -0.00547 2.92285 A18 1.81988 0.00032 -0.00244 0.00244 -0.00004 1.81984 A19 1.81654 -0.00009 -0.00152 -0.00018 -0.00173 1.81481 A20 2.04339 -0.00008 0.00312 0.00061 0.00369 2.04708 A21 2.88890 0.00020 0.00051 0.00430 0.00454 2.89344 A22 3.07839 -0.00028 -0.00104 -0.00296 -0.00413 3.07426 A23 1.83027 0.00001 -0.00239 -0.00072 -0.00321 1.82706 A24 2.06653 -0.00007 0.00716 -0.00076 0.00644 2.07298 A25 1.84473 0.00006 -0.00123 -0.00208 -0.00336 1.84137 A26 3.06631 0.00006 -0.00279 0.00041 -0.00232 3.06398 A27 2.89391 0.00002 0.00149 0.00092 0.00225 2.89616 A28 1.83059 -0.00001 -0.00345 -0.00198 -0.00547 1.82512 A29 1.84766 -0.00004 -0.00464 -0.00358 -0.00824 1.83942 A30 2.07870 -0.00002 0.00326 -0.00113 0.00209 2.08080 A31 3.00791 0.00016 -0.00169 0.00182 -0.00008 3.00782 A32 1.53890 -0.00015 0.00337 -0.00072 0.00256 1.54146 A33 1.82641 0.00051 -0.00265 0.01677 0.01418 1.84059 A34 1.83259 -0.00008 -0.00112 -0.00094 -0.00203 1.83056 A35 2.98793 0.00028 -0.00321 0.00331 -0.00006 2.98787 A36 1.83449 0.00037 -0.00240 0.01363 0.01133 1.84582 A37 1.54702 -0.00008 0.00778 0.00038 0.00803 1.55505 A38 1.82833 -0.00006 -0.00228 -0.00095 -0.00321 1.82512 A39 2.99188 0.00008 0.00153 0.00172 0.00316 2.99504 A40 1.83339 -0.00011 -0.00686 -0.00068 -0.00760 1.82579 A41 1.56299 -0.00007 0.00228 -0.00163 0.00060 1.56359 A42 1.82347 -0.00002 -0.00043 0.00004 -0.00045 1.82302 A43 2.97941 0.00035 -0.00566 0.00358 -0.00211 2.97730 A44 1.78177 0.00008 0.01175 0.00235 0.01406 1.79584 A45 1.56751 -0.00028 0.00768 -0.00268 0.00502 1.57253 A46 1.82024 0.00011 0.00080 0.00095 0.00158 1.82182 D1 3.03074 0.00001 0.02453 0.00394 0.02847 3.05921 D2 -0.09589 -0.00006 0.02689 0.00228 0.02922 -0.06667 D3 1.16174 0.00008 0.02760 0.00487 0.03241 1.19416 D4 -1.38001 0.00008 0.02028 0.00322 0.02350 -1.35651 D5 3.05588 0.00000 0.02207 0.00137 0.02347 3.07936 D6 -0.10067 0.00007 0.01969 0.00302 0.02270 -0.07797 D7 -1.35903 -0.00003 0.01984 0.00051 0.02039 -1.33863 D8 1.18313 -0.00004 0.02593 0.00267 0.02862 1.21176 D9 3.05859 0.00004 0.01431 -0.00053 0.01376 3.07235 D10 -1.37232 0.00013 0.01037 0.00005 0.01044 -1.36188 D11 1.20792 -0.00009 0.01333 -0.00286 0.01048 1.21840 D12 -0.08133 0.00001 0.00865 0.00019 0.00881 -0.07252 D13 3.05231 0.00001 0.01152 -0.00078 0.01075 3.06305 D14 1.19827 -0.00008 0.01467 -0.00144 0.01324 1.21152 D15 -1.37733 0.00010 0.01276 0.00090 0.01369 -1.36364 D16 -0.09096 0.00004 0.01718 -0.00150 0.01570 -0.07526 D17 -0.02812 -0.00004 -0.02946 -0.00176 -0.03119 -0.05931 D18 -2.02085 0.00003 -0.03356 -0.00266 -0.03612 -2.05698 D19 -0.02421 0.00004 0.02727 -0.00044 0.02692 0.00271 D20 -1.85730 0.00014 0.02763 0.00010 0.02776 -1.82954 D21 -1.05139 0.00000 -0.01764 -0.00082 -0.01847 -1.06986 D22 1.09847 -0.00001 -0.01596 0.00002 -0.01593 1.08254 D23 2.07236 0.00005 0.00613 -0.00612 -0.00009 2.07227 D24 0.07111 0.00002 0.00505 -0.00700 -0.00193 0.06918 D25 -1.07629 -0.00003 -0.01541 0.00128 -0.01406 -1.09035 D26 1.07452 -0.00001 -0.01374 0.00303 -0.01071 1.06381 D27 -0.01328 -0.00001 -0.02896 -0.00145 -0.03037 -0.04365 D28 -2.00868 -0.00007 -0.02704 -0.00319 -0.03010 -2.03878 D29 -1.83058 0.00009 0.02672 -0.00263 0.02410 -1.80648 D30 0.00062 0.00002 0.02638 -0.00286 0.02362 0.02424 D31 0.13271 -0.00008 -0.02048 0.00617 -0.01436 0.11835 D32 2.12997 0.00022 -0.02292 0.00937 -0.01370 2.11627 D33 0.06092 0.00010 0.04111 -0.00756 0.03360 0.09452 D34 -1.98983 0.00006 0.04029 -0.00393 0.03656 -1.95328 D35 1.55165 0.00002 -0.03556 0.01381 -0.02170 1.52995 D36 -0.27883 0.00007 -0.03533 0.01426 -0.02092 -0.29975 D37 -0.94545 0.00003 -0.02591 -0.00065 -0.02656 -0.97200 D38 1.25122 -0.00001 -0.01949 -0.00303 -0.02255 1.22868 D39 1.95583 0.00011 0.04436 0.01245 0.05666 2.01250 D40 -0.08726 0.00009 0.04411 0.01538 0.05950 -0.02776 D41 -0.96650 0.00001 -0.01995 -0.00120 -0.02115 -0.98765 D42 1.24616 -0.00004 -0.02061 -0.00556 -0.02610 1.22006 D43 0.22024 0.00003 -0.00023 0.00155 0.00139 0.22163 D44 -1.84170 0.00009 0.00648 0.00837 0.01498 -1.82672 D45 1.39470 0.00009 0.01063 0.00146 0.01226 1.40696 D46 -0.43060 0.00003 0.00772 0.00096 0.00869 -0.42191 D47 0.26943 0.00014 0.03942 0.01239 0.05172 0.32115 D48 2.32250 0.00008 0.03333 0.00635 0.03954 2.36204 D49 0.14344 -0.00030 -0.03980 -0.01412 -0.05399 0.08945 D50 1.97037 0.00019 -0.04168 0.00303 -0.03870 1.93168 D51 -0.21990 -0.00015 -0.03644 -0.00773 -0.04428 -0.26419 D52 1.61739 0.00021 -0.03694 0.00644 -0.03059 1.58680 D53 0.08739 0.00000 0.01923 -0.01178 0.00732 0.09471 D54 -1.75275 0.00014 0.02575 -0.01064 0.01506 -1.73769 D55 0.14921 0.00002 -0.01113 0.00564 -0.00551 0.14370 D56 -1.63855 0.00001 -0.02528 0.00386 -0.02145 -1.66000 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.065878 0.001800 NO RMS Displacement 0.016569 0.001200 NO Predicted change in Energy=-4.666037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.082424 -0.061077 0.056785 2 8 0 0.064840 -0.020120 1.017137 3 1 0 2.821845 -0.016805 2.387816 4 1 0 1.608987 -0.541791 1.564423 5 8 0 2.475167 -0.822340 1.971582 6 1 0 -1.477259 0.552675 1.464553 7 1 0 -2.723026 0.109197 2.283629 8 8 0 -2.355055 0.876064 1.814181 9 1 0 0.144230 2.765871 2.315377 10 1 0 0.601070 1.530507 1.478167 11 8 0 0.902216 2.422271 1.812073 12 1 0 -0.480250 -1.508674 1.581369 13 1 0 -0.040445 -2.670316 2.528508 14 8 0 -0.791654 -2.369261 1.989498 15 1 0 2.348236 2.134293 2.621799 16 1 0 3.896270 2.176111 2.522861 17 8 0 3.185527 1.835233 3.072020 18 1 0 -3.786691 -2.065045 2.544825 19 1 0 -2.252680 -2.002731 2.745993 20 8 0 -3.117718 -1.661668 3.104085 21 1 0 -1.424234 2.691426 4.130058 22 1 0 -1.948431 2.241542 2.747442 23 8 0 -1.576249 3.020791 3.240259 24 1 0 1.435878 -2.416459 4.385361 25 1 0 2.049896 -2.101853 3.002020 26 8 0 1.649844 -2.833068 3.546181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961386 0.000000 3 H 3.597234 3.078936 0.000000 4 H 2.198739 1.719318 1.557116 0.000000 5 O 3.157719 2.713705 0.970733 0.997373 0.000000 6 H 2.188862 1.704801 4.433849 3.276088 4.215378 7 H 3.585859 3.064788 5.547281 4.439300 5.290212 8 O 3.147694 2.700799 5.284559 4.217384 5.122538 9 H 3.618935 3.074650 3.862403 3.694601 4.292635 10 H 2.196010 1.704270 2.855429 2.306026 3.048210 11 O 3.149621 2.701554 3.156825 3.057208 3.609309 12 H 2.176349 1.682639 3.712124 2.302187 3.059054 13 H 3.596198 3.052682 3.905589 2.860194 3.170724 14 O 3.134822 2.682822 4.330137 3.046870 3.614610 15 H 4.066061 3.525668 2.215011 2.970852 3.029945 16 H 5.062802 4.665885 2.445712 3.679301 3.363651 17 O 4.724075 4.171758 2.007597 3.226232 2.962815 18 H 5.017597 4.620588 6.920454 5.691646 6.409663 19 H 4.056423 3.505793 5.461043 4.294523 4.934123 20 O 4.699876 4.144720 6.204597 5.095726 5.767789 21 H 5.141774 4.388633 5.329081 5.122168 5.675464 22 H 4.082409 3.487453 5.290085 4.669230 5.436685 23 O 4.731133 4.108842 5.412659 5.064203 5.726531 24 H 5.110404 4.355125 3.416055 3.391466 3.073706 25 H 4.087801 3.494827 2.306638 2.166767 1.697001 26 O 4.724047 4.101338 3.262933 3.029684 2.683943 6 7 8 9 10 6 H 0.000000 7 H 1.555472 0.000000 8 O 0.998672 0.971530 0.000000 9 H 2.872519 3.908975 3.173167 0.000000 10 H 2.296910 3.703851 3.046289 1.560688 0.000000 11 O 3.045991 4.326091 3.605631 0.972584 0.998712 12 H 2.292778 2.853195 3.042379 4.381835 3.227464 13 H 3.685663 3.870646 4.294705 5.443497 4.377405 14 O 3.046857 3.155862 3.606535 5.229881 4.172449 15 H 4.298273 5.471113 4.935214 2.313100 2.173716 16 H 5.712300 6.938620 6.424283 3.803771 3.516608 17 O 5.096125 6.205785 5.761963 3.269264 3.051663 18 H 3.654165 2.434529 3.351648 6.232378 5.772192 19 H 2.962003 2.212520 3.027576 5.354453 4.715405 20 O 3.206631 1.991203 2.947133 5.555669 5.163620 21 H 3.417891 3.429878 3.086301 2.399727 3.533004 22 H 2.172574 2.315603 1.703188 2.200189 2.935402 23 O 3.042125 3.272250 2.690742 1.969883 3.172796 24 H 5.082642 5.300254 5.641174 5.727978 4.972647 25 H 4.674521 5.309012 5.448169 5.272360 4.197054 26 O 5.057193 5.419681 5.726840 5.927045 4.941396 11 12 13 14 15 11 O 0.000000 12 H 4.173340 0.000000 13 H 5.228416 1.562022 0.000000 14 O 5.085220 1.002074 0.972358 0.000000 15 H 1.682130 4.728006 5.366448 5.526365 0.000000 16 H 3.087097 5.798101 6.243846 6.551451 1.551756 17 O 2.673123 5.180896 5.567969 5.887920 0.996590 18 H 6.531369 3.488602 3.794862 3.061238 7.434897 19 H 5.514183 2.177601 2.320980 1.685593 6.188604 20 O 5.874327 3.049312 3.289113 2.674615 6.672224 21 H 3.295128 5.002775 5.764382 5.531067 4.100826 22 H 3.005623 4.192780 5.273964 4.813743 4.299842 23 O 2.922453 4.946633 5.937506 5.588619 4.070621 24 H 5.506352 3.515393 2.385765 3.271740 4.965067 25 H 4.816725 2.961714 2.217406 3.028384 4.263626 26 O 5.584323 3.186190 1.979703 2.932454 5.100677 16 17 18 19 20 16 H 0.000000 17 O 0.960692 0.000000 18 H 8.775863 8.006368 0.000000 19 H 7.437882 6.664110 1.548400 0.000000 20 O 8.016383 7.208346 0.960734 0.996416 0.000000 21 H 5.581791 4.806497 5.542398 4.963574 4.782251 22 H 5.849380 5.160230 4.686891 4.255164 4.090168 23 O 5.583601 4.910027 5.588865 5.092900 4.931540 24 H 5.533004 4.781530 5.548539 4.057605 4.790262 25 H 4.683980 4.098196 5.854581 4.311326 5.187332 26 O 5.584397 4.937225 5.581082 4.069330 4.929226 21 22 23 24 25 21 H 0.000000 22 H 1.545576 0.000000 23 O 0.960902 0.994293 0.000000 24 H 5.859685 5.986093 6.320431 0.000000 25 H 6.026405 5.909019 6.280697 1.545842 0.000000 26 O 6.349086 6.271940 6.690958 0.961024 0.995404 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015208 0.008207 2.338108 2 8 0 -0.014433 0.006960 1.376723 3 1 0 2.403925 1.382560 0.057967 4 1 0 1.090550 1.226851 0.879801 5 8 0 1.715807 1.905037 0.500498 6 1 0 -1.096657 -1.212180 0.877889 7 1 0 -2.405719 -1.381431 0.054964 8 8 0 -1.714284 -1.899548 0.499198 9 1 0 1.382564 -2.341238 -0.033186 10 1 0 1.196201 -1.076687 0.862318 11 8 0 1.885835 -1.700264 0.497653 12 1 0 -1.206761 1.077912 0.864192 13 1 0 -1.379087 2.349700 -0.026186 14 8 0 -1.893097 1.702528 0.486104 15 1 0 3.015425 -0.720510 -0.272848 16 1 0 4.395450 -0.022149 -0.147276 17 8 0 3.606309 -0.037951 -0.694939 18 1 0 -4.380252 0.029812 -0.136201 19 1 0 -3.003795 0.716956 -0.311532 20 8 0 -3.601798 0.020555 -0.699170 21 1 0 -0.037004 -2.943752 -1.871797 22 1 0 -0.707649 -2.861474 -0.481736 23 8 0 -0.009962 -3.345269 -0.999224 24 1 0 0.032474 2.915516 -1.864453 25 1 0 0.727018 2.870736 -0.484152 26 8 0 0.024188 3.345599 -1.005077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6907722 0.6217917 0.3816015 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.3458179766 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775184004 A.U. after 8 cycles Convg = 0.6141D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030367 0.000079918 0.000003383 2 8 0.000690601 0.000173609 -0.000196582 3 1 0.000098303 0.000688566 0.001065641 4 1 -0.000809742 0.000877624 -0.000100938 5 8 0.000444905 -0.000408128 -0.000946808 6 1 0.000403417 -0.000343319 -0.000202566 7 1 -0.000269090 0.000020980 0.000968997 8 8 -0.000010191 -0.000048405 -0.000458421 9 1 0.000022384 0.000183306 -0.000017928 10 1 -0.000906244 -0.000101202 -0.000565375 11 8 0.000857414 -0.000137656 -0.000367098 12 1 0.000527447 -0.000756478 0.000205200 13 1 -0.000154475 -0.000199467 0.000146182 14 8 -0.000315357 0.000468868 -0.000412690 15 1 -0.000942606 -0.000306028 0.001695704 16 1 0.000003666 0.000239294 0.000146695 17 8 0.000781474 -0.000307140 -0.001578882 18 1 -0.000080609 -0.000138148 0.000205589 19 1 0.000566159 0.000653868 0.000571656 20 8 -0.000450938 -0.000282352 -0.000875381 21 1 0.000115052 -0.000030530 0.000007663 22 1 -0.000066010 -0.000102431 0.000050977 23 8 -0.000097587 0.000303377 0.000173878 24 1 -0.000040296 -0.000031628 -0.000032232 25 1 -0.000990496 -0.000583027 0.000559017 26 8 0.000653184 0.000086528 -0.000045680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695704 RMS 0.000525264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000712420 RMS 0.000186311 Search for a local minimum. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Trust test= 1.54D+00 RLast= 2.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00273 0.00384 0.00499 0.00502 Eigenvalues --- 0.00559 0.00588 0.00646 0.00708 0.00772 Eigenvalues --- 0.00828 0.00842 0.01045 0.01722 0.02175 Eigenvalues --- 0.02443 0.03479 0.04501 0.04773 0.05005 Eigenvalues --- 0.05298 0.05828 0.06254 0.07191 0.07905 Eigenvalues --- 0.08144 0.08556 0.08803 0.08813 0.09147 Eigenvalues --- 0.09301 0.09467 0.09589 0.09776 0.10244 Eigenvalues --- 0.10748 0.11448 0.12599 0.12900 0.13750 Eigenvalues --- 0.14461 0.15509 0.15767 0.15985 0.16732 Eigenvalues --- 0.17605 0.18556 0.18721 0.19374 0.19941 Eigenvalues --- 0.20411 0.21415 0.21522 0.22313 0.23938 Eigenvalues --- 0.39354 0.43132 0.44096 0.44354 0.47125 Eigenvalues --- 0.47516 0.48493 0.49907 0.51434 0.53503 Eigenvalues --- 0.53719 0.53836 0.54493 0.55260 0.55321 Eigenvalues --- 0.55471 0.558151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33516108D-05. Quartic linear search produced a step of 0.64618. Iteration 1 RMS(Cart)= 0.00934388 RMS(Int)= 0.00012928 Iteration 2 RMS(Cart)= 0.00014383 RMS(Int)= 0.00003009 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81676 -0.00001 0.00005 -0.00006 -0.00001 1.81675 R2 3.24904 -0.00057 -0.00448 -0.00822 -0.01271 3.23633 R3 3.22161 -0.00004 0.00508 0.00133 0.00640 3.22800 R4 3.22060 -0.00023 0.00818 -0.00314 0.00500 3.22561 R5 3.17973 0.00033 0.01338 0.00715 0.02052 3.20024 R6 1.83442 0.00067 0.00026 0.00048 0.00075 1.83517 R7 3.79381 -0.00041 -0.00752 -0.00331 -0.01082 3.78299 R8 1.88476 0.00045 0.00083 0.00112 0.00193 1.88669 R9 3.20687 0.00071 -0.00469 0.00960 0.00492 3.21178 R10 1.88722 0.00052 -0.00067 0.00026 -0.00042 1.88679 R11 1.83593 0.00039 0.00019 0.00018 0.00037 1.83629 R12 3.76283 -0.00016 -0.00599 -0.00090 -0.00689 3.75594 R13 3.21856 0.00019 0.00122 0.00199 0.00323 3.22179 R14 1.83792 0.00011 0.00016 -0.00002 0.00014 1.83806 R15 3.72254 0.00006 -0.00211 0.00327 0.00117 3.72371 R16 1.88729 0.00031 -0.00067 0.00063 -0.00007 1.88722 R17 3.17877 0.00010 0.00051 0.00010 0.00061 3.17937 R18 1.89365 -0.00023 -0.00145 -0.00106 -0.00253 1.89112 R19 1.83749 0.00006 0.00029 -0.00010 0.00019 1.83768 R20 3.74110 0.00002 -0.00018 0.00377 0.00360 3.74470 R21 3.18531 0.00004 0.00358 -0.00004 0.00356 3.18887 R22 1.88328 0.00002 0.00008 -0.00001 0.00007 1.88336 R23 1.81544 0.00000 0.00007 -0.00007 0.00000 1.81545 R24 1.81552 0.00000 0.00023 -0.00008 0.00015 1.81568 R25 1.88295 0.00010 0.00000 -0.00013 -0.00012 1.88284 R26 1.81584 0.00004 0.00005 0.00003 0.00008 1.81592 R27 1.87894 0.00026 -0.00022 0.00006 -0.00014 1.87880 R28 1.81607 -0.00003 -0.00014 -0.00002 -0.00016 1.81591 R29 1.88104 -0.00040 0.00072 -0.00109 -0.00036 1.88068 A1 1.86358 0.00017 -0.00193 0.00255 0.00063 1.86421 A2 1.86818 0.00009 0.00155 0.00219 0.00376 1.87194 A3 1.87888 -0.00003 -0.00233 0.00051 -0.00181 1.87707 A4 1.87885 0.00010 -0.00345 0.00102 -0.00242 1.87642 A5 2.55135 -0.00026 0.00037 -0.00472 -0.00437 2.54699 A6 1.47804 -0.00003 -0.00042 0.00074 0.00034 1.47838 A7 1.48648 -0.00008 0.00137 -0.00133 0.00003 1.48651 A8 1.47858 0.00001 0.00156 -0.00086 0.00068 1.47926 A9 1.48690 -0.00008 0.00092 -0.00216 -0.00123 1.48566 A10 2.52546 -0.00007 0.00578 -0.00153 0.00423 2.52969 A11 2.92368 -0.00015 0.00107 -0.00072 0.00029 2.92397 A12 3.04432 0.00011 -0.00019 0.00241 0.00219 3.04651 A13 1.82531 0.00013 -0.00081 0.00150 0.00066 1.82598 A14 2.04295 0.00000 0.00062 -0.00049 0.00015 2.04311 A15 1.81556 -0.00012 0.00276 -0.00078 0.00196 1.81752 A16 3.04944 -0.00010 0.00127 0.00041 0.00162 3.05106 A17 2.92285 -0.00031 -0.00353 -0.00046 -0.00405 2.91879 A18 1.81984 0.00027 -0.00003 0.00308 0.00303 1.82286 A19 1.81481 0.00001 -0.00112 0.00033 -0.00081 1.81400 A20 2.04708 -0.00013 0.00239 -0.00105 0.00133 2.04841 A21 2.89344 0.00007 0.00293 0.00317 0.00601 2.89944 A22 3.07426 -0.00026 -0.00267 -0.00247 -0.00517 3.06909 A23 1.82706 0.00016 -0.00207 0.00120 -0.00091 1.82615 A24 2.07298 -0.00021 0.00416 -0.00445 -0.00027 2.07270 A25 1.84137 0.00010 -0.00217 -0.00111 -0.00329 1.83808 A26 3.06398 0.00001 -0.00150 0.00054 -0.00094 3.06305 A27 2.89616 -0.00011 0.00146 -0.00059 0.00082 2.89698 A28 1.82512 0.00020 -0.00354 0.00108 -0.00248 1.82264 A29 1.83942 0.00003 -0.00533 -0.00039 -0.00574 1.83367 A30 2.08080 -0.00013 0.00135 -0.00302 -0.00169 2.07910 A31 3.00782 0.00012 -0.00005 0.00232 0.00219 3.01002 A32 1.54146 -0.00011 0.00165 -0.00183 -0.00025 1.54122 A33 1.84059 0.00039 0.00916 0.01784 0.02704 1.86763 A34 1.83056 0.00005 -0.00131 0.00045 -0.00091 1.82965 A35 2.98787 0.00029 -0.00004 0.00365 0.00357 2.99145 A36 1.84582 0.00028 0.00732 0.01379 0.02115 1.86697 A37 1.55505 -0.00013 0.00519 -0.00251 0.00264 1.55768 A38 1.82512 0.00015 -0.00207 0.00124 -0.00092 1.82420 A39 2.99504 0.00000 0.00204 0.00041 0.00243 2.99746 A40 1.82579 -0.00009 -0.00491 0.00185 -0.00309 1.82271 A41 1.56359 -0.00007 0.00039 -0.00253 -0.00216 1.56143 A42 1.82302 0.00001 -0.00029 0.00032 0.00001 1.82303 A43 2.97730 0.00049 -0.00136 0.00400 0.00263 2.97993 A44 1.79584 0.00002 0.00909 -0.00301 0.00605 1.80189 A45 1.57253 -0.00039 0.00325 -0.00552 -0.00226 1.57027 A46 1.82182 0.00005 0.00102 -0.00023 0.00076 1.82258 D1 3.05921 0.00000 0.01840 -0.01178 0.00662 3.06583 D2 -0.06667 -0.00007 0.01888 -0.01480 0.00410 -0.06257 D3 1.19416 0.00004 0.02094 -0.01252 0.00841 1.20256 D4 -1.35651 0.00008 0.01518 -0.01109 0.00410 -1.35242 D5 3.07936 0.00000 0.01517 -0.01224 0.00293 3.08229 D6 -0.07797 0.00007 0.01467 -0.00922 0.00544 -0.07253 D7 -1.33863 -0.00003 0.01318 -0.01197 0.00123 -1.33740 D8 1.21176 -0.00008 0.01850 -0.01269 0.00582 1.21757 D9 3.07235 0.00002 0.00889 -0.00710 0.00179 3.07414 D10 -1.36188 0.00019 0.00675 -0.00420 0.00256 -1.35932 D11 1.21840 -0.00008 0.00677 -0.00914 -0.00236 1.21604 D12 -0.07252 0.00003 0.00570 -0.00472 0.00099 -0.07153 D13 3.06305 0.00004 0.00694 -0.00698 -0.00001 3.06304 D14 1.21152 -0.00011 0.00856 -0.00925 -0.00067 1.21085 D15 -1.36364 0.00011 0.00884 -0.00533 0.00354 -1.36010 D16 -0.07526 0.00004 0.01014 -0.00936 0.00079 -0.07447 D17 -0.05931 -0.00004 -0.02016 0.01482 -0.00536 -0.06468 D18 -2.05698 0.00002 -0.02334 0.01502 -0.00832 -2.06530 D19 0.00271 0.00009 0.01740 -0.01372 0.00369 0.00640 D20 -1.82954 0.00005 0.01794 -0.01446 0.00342 -1.82612 D21 -1.06986 -0.00002 -0.01193 0.00887 -0.00306 -1.07292 D22 1.08254 -0.00002 -0.01029 0.00866 -0.00164 1.08091 D23 2.07227 0.00011 -0.00006 -0.00709 -0.00719 2.06507 D24 0.06918 0.00003 -0.00125 -0.00817 -0.00942 0.05976 D25 -1.09035 -0.00003 -0.00909 0.00918 0.00013 -1.09022 D26 1.06381 -0.00004 -0.00692 0.00958 0.00267 1.06648 D27 -0.04365 0.00001 -0.01963 0.01393 -0.00574 -0.04939 D28 -2.03878 -0.00012 -0.01945 0.01197 -0.00748 -2.04626 D29 -1.80648 -0.00004 0.01557 -0.01608 -0.00059 -1.80706 D30 0.02424 0.00009 0.01526 -0.01470 0.00059 0.02482 D31 0.11835 -0.00008 -0.00928 0.02058 0.01129 0.12964 D32 2.11627 0.00020 -0.00886 0.02407 0.01516 2.13142 D33 0.09452 0.00011 0.02171 -0.02918 -0.00746 0.08706 D34 -1.95328 -0.00002 0.02362 -0.02609 -0.00242 -1.95569 D35 1.52995 0.00001 -0.01402 0.03050 0.01650 1.54645 D36 -0.29975 0.00002 -0.01352 0.03073 0.01725 -0.28250 D37 -0.97200 0.00009 -0.01716 0.01426 -0.00288 -0.97489 D38 1.22868 -0.00001 -0.01457 0.00914 -0.00540 1.22327 D39 2.01250 0.00016 0.03661 -0.01248 0.02407 2.03657 D40 -0.02776 0.00000 0.03845 -0.01056 0.02788 0.00012 D41 -0.98765 0.00002 -0.01367 0.01128 -0.00238 -0.99004 D42 1.22006 -0.00002 -0.01686 0.00814 -0.00865 1.21141 D43 0.22163 0.00006 0.00090 0.00191 0.00282 0.22445 D44 -1.82672 -0.00005 0.00968 0.00335 0.01304 -1.81368 D45 1.40696 0.00000 0.00792 -0.00746 0.00049 1.40745 D46 -0.42191 0.00005 0.00562 -0.00573 -0.00012 -0.42203 D47 0.32115 0.00001 0.03342 -0.01311 0.02026 0.34141 D48 2.36204 0.00020 0.02555 -0.01381 0.01171 2.37374 D49 0.08945 -0.00025 -0.03489 0.00683 -0.02810 0.06135 D50 1.93168 0.00012 -0.02501 0.02484 -0.00020 1.93147 D51 -0.26419 -0.00011 -0.02862 0.01269 -0.01598 -0.28016 D52 1.58680 0.00016 -0.01977 0.02636 0.00655 1.59335 D53 0.09471 0.00000 0.00473 -0.02264 -0.01795 0.07676 D54 -1.73769 0.00011 0.00973 -0.02390 -0.01419 -1.75188 D55 0.14370 0.00001 -0.00356 0.01274 0.00916 0.15286 D56 -1.66000 0.00009 -0.01386 0.01733 0.00345 -1.65656 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.042446 0.001800 NO RMS Displacement 0.009454 0.001200 NO Predicted change in Energy=-3.532135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.086584 -0.060362 0.053719 2 8 0 0.067568 -0.018943 1.014019 3 1 0 2.817608 -0.016361 2.390154 4 1 0 1.604370 -0.538668 1.562739 5 8 0 2.471035 -0.820599 1.970415 6 1 0 -1.477197 0.553171 1.465998 7 1 0 -2.723141 0.110994 2.288923 8 8 0 -2.354794 0.875867 1.816125 9 1 0 0.144745 2.767726 2.311120 10 1 0 0.604765 1.534906 1.472867 11 8 0 0.904969 2.425756 1.809939 12 1 0 -0.481952 -1.518261 1.577935 13 1 0 -0.041083 -2.678719 2.521931 14 8 0 -0.793481 -2.378168 1.984113 15 1 0 2.345699 2.129357 2.626693 16 1 0 3.893541 2.191336 2.544822 17 8 0 3.181681 1.828062 3.077942 18 1 0 -3.785336 -2.075904 2.567286 19 1 0 -2.249920 -2.000066 2.747916 20 8 0 -3.112329 -1.656717 3.109973 21 1 0 -1.425808 2.709032 4.122238 22 1 0 -1.947757 2.248062 2.742449 23 8 0 -1.578258 3.031766 3.230042 24 1 0 1.442015 -2.429564 4.382252 25 1 0 2.047805 -2.107538 2.996728 26 8 0 1.651409 -2.841391 3.539663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961381 0.000000 3 H 3.594351 3.075139 0.000000 4 H 2.193078 1.712591 1.558643 0.000000 5 O 3.152347 2.708136 0.971130 0.998396 0.000000 6 H 2.194621 1.708185 4.429874 3.270706 4.210726 7 H 3.594447 3.070882 5.543137 4.435848 5.286660 8 O 3.153240 2.704052 5.280088 4.211898 5.117658 9 H 3.619022 3.074727 3.860257 3.690910 4.289963 10 H 2.197128 1.706918 2.853861 2.303692 3.046133 11 O 3.151959 2.703939 3.155753 3.055827 3.607927 12 H 2.184475 1.693495 3.715172 2.304901 3.059559 13 H 3.600578 3.059414 3.908661 2.864853 3.172935 14 O 3.142158 2.692291 4.333932 3.051394 3.617080 15 H 4.064316 3.522185 2.209696 2.966466 3.024673 16 H 5.076284 4.676191 2.460789 3.695634 3.380122 17 O 4.721409 4.167602 2.001874 3.222602 2.957540 18 H 5.037081 4.635579 6.918957 5.693956 6.408917 19 H 4.059605 3.507420 5.453707 4.289041 4.927785 20 O 4.703411 4.145729 6.194599 5.088341 5.759482 21 H 5.148759 4.396936 5.332398 5.126457 5.681023 22 H 4.086151 3.491177 5.287763 4.666388 5.434928 23 O 4.735185 4.114161 5.414807 5.065275 5.729236 24 H 5.117276 4.364080 3.418225 3.398751 3.076460 25 H 4.086394 3.494953 2.309447 2.171246 1.699603 26 O 4.725950 4.105319 3.265300 3.035289 2.686620 6 7 8 9 10 6 H 0.000000 7 H 1.557274 0.000000 8 O 0.998448 0.971725 0.000000 9 H 2.872138 3.909410 3.173616 0.000000 10 H 2.301829 3.710583 3.051417 1.560170 0.000000 11 O 3.049522 4.330212 3.609467 0.972660 0.998676 12 H 2.300841 2.860577 3.048954 4.393175 3.242502 13 H 3.690871 3.876883 4.299593 5.453690 4.390022 14 O 3.054286 3.164242 3.613124 5.240937 4.186719 15 H 4.294893 5.466352 4.931824 2.313288 2.171529 16 H 5.717715 6.940734 6.426752 3.800042 3.520800 17 O 5.092038 6.199822 5.757726 3.270163 3.050033 18 H 3.667748 2.447093 3.365063 6.242748 5.788669 19 H 2.959634 2.211602 3.024934 5.353227 4.719216 20 O 3.203110 1.987559 2.943108 5.551791 5.165594 21 H 3.421402 3.434228 3.088959 2.397964 3.538498 22 H 2.173340 2.318181 1.704896 2.198786 2.938673 23 O 3.043928 3.275266 2.692595 1.970501 3.177081 24 H 5.091468 5.308953 5.650366 5.743198 4.988240 25 H 4.674199 5.308935 5.447697 5.278246 4.203797 26 O 5.060762 5.423800 5.730467 5.936459 4.951675 11 12 13 14 15 11 O 0.000000 12 H 4.187200 0.000000 13 H 5.240002 1.559538 0.000000 14 O 5.098310 1.000736 0.972461 0.000000 15 H 1.682451 4.732929 5.368919 5.530383 0.000000 16 H 3.086514 5.817295 6.260929 6.569851 1.551245 17 O 2.673666 5.183638 5.568342 5.889885 0.996629 18 H 6.545035 3.493154 3.792739 3.063112 7.434872 19 H 5.515526 2.174098 2.321766 1.687475 6.179525 20 O 5.873275 3.047162 3.289807 2.676772 6.660178 21 H 3.295375 5.023380 5.788464 5.554370 4.098407 22 H 3.006526 4.205932 5.287457 4.827984 4.296656 23 O 2.924100 4.963274 5.956003 5.606746 4.071340 24 H 5.520811 3.520841 2.392165 3.278895 4.968138 25 H 4.823411 2.959711 2.217010 3.028454 4.263442 26 O 5.593922 3.185951 1.981608 2.934586 5.101361 16 17 18 19 20 16 H 0.000000 17 O 0.960692 0.000000 18 H 8.784930 8.002565 0.000000 19 H 7.439839 6.653252 1.547863 0.000000 20 O 8.013059 7.194392 0.960815 0.996355 0.000000 21 H 5.572407 4.805789 5.557055 4.974286 4.788402 22 H 5.844916 5.157528 4.701495 4.258863 4.091283 23 O 5.578211 4.912134 5.603456 5.099304 4.934537 24 H 5.544263 4.780695 5.544760 4.060283 4.791454 25 H 4.700136 4.096488 5.849013 4.306262 5.181027 26 O 5.598679 4.935455 5.575812 4.068790 4.927604 21 22 23 24 25 21 H 0.000000 22 H 1.545557 0.000000 23 O 0.960944 0.994218 0.000000 24 H 5.890432 6.004972 6.346319 0.000000 25 H 6.044179 5.916115 6.294061 1.546079 0.000000 26 O 6.373057 6.284272 6.709738 0.960939 0.995213 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.011340 -0.009588 2.340045 2 8 0 0.011551 -0.007076 1.378668 3 1 0 -2.385536 -1.405706 0.054175 4 1 0 -1.074869 -1.233410 0.879907 5 8 0 -1.692598 -1.919640 0.500046 6 1 0 1.083345 1.224153 0.875446 7 1 0 2.390038 1.408584 0.048620 8 8 0 1.693746 1.917428 0.496397 9 1 0 -1.408906 2.328024 -0.029721 10 1 0 -1.213033 1.066096 0.866550 11 8 0 -1.908024 1.681850 0.498870 12 1 0 1.224360 -1.072346 0.866593 13 1 0 1.408731 -2.341406 -0.020905 14 8 0 1.917095 -1.688781 0.490297 15 1 0 -3.018343 0.685131 -0.278552 16 1 0 -4.400413 -0.011048 -0.170951 17 8 0 -3.599671 -0.004988 -0.701711 18 1 0 4.384493 0.006043 -0.159449 19 1 0 3.007556 -0.683716 -0.314881 20 8 0 3.594677 0.019643 -0.706414 21 1 0 -0.001775 2.960923 -1.865381 22 1 0 0.673198 2.874680 -0.477679 23 8 0 -0.029482 3.356508 -0.990076 24 1 0 -0.000357 -2.929508 -1.862388 25 1 0 -0.691746 -2.881824 -0.480336 26 8 0 0.014195 -3.353081 -0.999963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6884412 0.6226712 0.3812035 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.0801899480 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775235723 A.U. after 12 cycles Convg = 0.3190D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000084824 0.000079041 -0.000001787 2 8 0.000423326 0.000096017 -0.000025405 3 1 0.000070974 0.000354871 0.000765268 4 1 -0.000458330 0.000772463 0.000057914 5 8 0.000247538 -0.000284207 -0.000740426 6 1 0.000375657 -0.000576041 -0.000210770 7 1 -0.000038879 0.000054214 0.000678897 8 8 -0.000016345 0.000165957 -0.000278252 9 1 0.000096254 0.000290937 -0.000075861 10 1 -0.000917926 -0.000186158 -0.000508095 11 8 0.000719017 -0.000274068 -0.000343424 12 1 0.000567114 -0.000256841 -0.000131071 13 1 -0.000223670 -0.000288755 0.000243183 14 8 -0.000170788 0.000465414 -0.000238476 15 1 -0.000899242 -0.000267489 0.001708005 16 1 0.000030754 0.000062962 0.000136717 17 8 0.000642727 -0.000049578 -0.001505055 18 1 -0.000068589 0.000029817 0.000230972 19 1 0.000503453 0.000605478 0.000669531 20 8 -0.000347862 -0.000496026 -0.000923041 21 1 0.000087927 -0.000019050 -0.000016083 22 1 -0.000182740 -0.000100930 0.000010236 23 8 0.000002109 0.000176688 0.000195852 24 1 -0.000055141 0.000054500 -0.000026190 25 1 -0.000843531 -0.000332995 0.000501128 26 8 0.000541018 -0.000076221 -0.000173769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708005 RMS 0.000463145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000509770 RMS 0.000144399 Search for a local minimum. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 Trust test= 1.46D+00 RLast= 8.89D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00269 0.00362 0.00500 0.00502 Eigenvalues --- 0.00558 0.00588 0.00637 0.00702 0.00770 Eigenvalues --- 0.00828 0.00842 0.01056 0.01725 0.02119 Eigenvalues --- 0.02277 0.03174 0.04525 0.04768 0.04980 Eigenvalues --- 0.05216 0.05736 0.06229 0.07104 0.07857 Eigenvalues --- 0.08195 0.08566 0.08800 0.08855 0.09141 Eigenvalues --- 0.09293 0.09486 0.09625 0.09762 0.10251 Eigenvalues --- 0.10709 0.11602 0.12562 0.12896 0.13750 Eigenvalues --- 0.14603 0.15304 0.15507 0.15966 0.16742 Eigenvalues --- 0.17724 0.18569 0.18733 0.19403 0.19939 Eigenvalues --- 0.20323 0.21397 0.21591 0.22136 0.23809 Eigenvalues --- 0.39474 0.43210 0.44092 0.44248 0.46370 Eigenvalues --- 0.47558 0.48474 0.49887 0.51110 0.53495 Eigenvalues --- 0.53632 0.53810 0.54292 0.55260 0.55346 Eigenvalues --- 0.55472 0.557751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.51887199D-05. Quartic linear search produced a step of 0.43308. Iteration 1 RMS(Cart)= 0.00545149 RMS(Int)= 0.00019963 Iteration 2 RMS(Cart)= 0.00004343 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81675 0.00000 0.00000 0.00002 0.00001 1.81676 R2 3.23633 -0.00039 -0.00551 -0.00740 -0.01290 3.22343 R3 3.22800 -0.00020 0.00277 -0.00156 0.00122 3.22922 R4 3.22561 -0.00037 0.00217 -0.00183 0.00032 3.22593 R5 3.20024 -0.00005 0.00888 0.00477 0.01366 3.21390 R6 1.83517 0.00035 0.00032 0.00039 0.00071 1.83588 R7 3.78299 -0.00030 -0.00468 0.00291 -0.00178 3.78121 R8 1.88669 0.00023 0.00084 0.00092 0.00175 1.88845 R9 3.21178 0.00051 0.00213 0.00297 0.00510 3.21689 R10 1.88679 0.00041 -0.00018 0.00060 0.00043 1.88722 R11 1.83629 0.00019 0.00016 0.00008 0.00023 1.83652 R12 3.75594 -0.00011 -0.00298 0.00266 -0.00032 3.75562 R13 3.22179 0.00009 0.00140 0.00173 0.00315 3.22493 R14 1.83806 0.00003 0.00006 -0.00011 -0.00007 1.83799 R15 3.72371 0.00004 0.00051 0.00032 0.00081 3.72452 R16 1.88722 0.00024 -0.00003 0.00021 0.00017 1.88739 R17 3.17937 0.00007 0.00026 0.00137 0.00163 3.18100 R18 1.89112 -0.00003 -0.00110 -0.00065 -0.00174 1.88937 R19 1.83768 -0.00001 0.00008 -0.00003 0.00006 1.83775 R20 3.74470 -0.00008 0.00156 -0.00150 0.00007 3.74477 R21 3.18887 -0.00003 0.00154 0.00139 0.00294 3.19180 R22 1.88336 -0.00004 0.00003 -0.00029 -0.00026 1.88310 R23 1.81545 -0.00003 0.00000 0.00009 0.00009 1.81554 R24 1.81568 -0.00009 0.00007 0.00005 0.00012 1.81579 R25 1.88284 -0.00006 -0.00005 -0.00026 -0.00030 1.88254 R26 1.81592 0.00001 0.00003 0.00005 0.00008 1.81600 R27 1.87880 0.00021 -0.00006 -0.00015 -0.00020 1.87860 R28 1.81591 0.00001 -0.00007 -0.00006 -0.00013 1.81579 R29 1.88068 -0.00033 -0.00016 -0.00050 -0.00065 1.88003 A1 1.86421 0.00019 0.00027 0.00072 0.00099 1.86520 A2 1.87194 0.00006 0.00163 0.00030 0.00195 1.87389 A3 1.87707 -0.00001 -0.00078 -0.00130 -0.00208 1.87499 A4 1.87642 0.00008 -0.00105 -0.00029 -0.00134 1.87508 A5 2.54699 -0.00025 -0.00189 -0.00101 -0.00292 2.54406 A6 1.47838 -0.00001 0.00015 -0.00017 0.00001 1.47839 A7 1.48651 -0.00011 0.00001 -0.00011 -0.00012 1.48640 A8 1.47926 -0.00003 0.00029 0.00123 0.00150 1.48076 A9 1.48566 -0.00004 -0.00053 -0.00065 -0.00117 1.48450 A10 2.52969 -0.00006 0.00183 0.00159 0.00342 2.53310 A11 2.92397 -0.00014 0.00013 0.00032 0.00039 2.92436 A12 3.04651 0.00010 0.00095 0.00002 0.00094 3.04745 A13 1.82598 0.00010 0.00029 -0.00039 -0.00012 1.82586 A14 2.04311 0.00000 0.00007 -0.00028 -0.00019 2.04292 A15 1.81752 -0.00009 0.00085 0.00177 0.00260 1.82013 A16 3.05106 -0.00011 0.00070 -0.00045 0.00019 3.05126 A17 2.91879 -0.00013 -0.00176 -0.00155 -0.00336 2.91543 A18 1.82286 0.00013 0.00131 0.00143 0.00271 1.82557 A19 1.81400 0.00009 -0.00035 -0.00031 -0.00066 1.81334 A20 2.04841 -0.00011 0.00058 -0.00044 0.00011 2.04853 A21 2.89944 -0.00002 0.00260 -0.00301 -0.00053 2.89892 A22 3.06909 -0.00017 -0.00224 -0.00013 -0.00240 3.06669 A23 1.82615 0.00021 -0.00040 -0.00020 -0.00067 1.82548 A24 2.07270 -0.00024 -0.00012 0.00286 0.00277 2.07547 A25 1.83808 0.00009 -0.00142 0.00234 0.00092 1.83900 A26 3.06305 -0.00005 -0.00041 -0.00043 -0.00083 3.06222 A27 2.89698 -0.00016 0.00036 -0.00108 -0.00075 2.89624 A28 1.82264 0.00029 -0.00107 0.00051 -0.00058 1.82206 A29 1.83367 0.00006 -0.00249 0.00111 -0.00139 1.83228 A30 2.07910 -0.00018 -0.00073 0.00194 0.00122 2.08032 A31 3.01002 0.00002 0.00095 -0.00121 -0.00033 3.00969 A32 1.54122 -0.00003 -0.00011 -0.00121 -0.00140 1.53982 A33 1.86763 0.00020 0.01171 -0.01265 -0.00093 1.86671 A34 1.82965 0.00012 -0.00039 -0.00092 -0.00132 1.82832 A35 2.99145 0.00019 0.00155 -0.00012 0.00138 2.99282 A36 1.86697 0.00015 0.00916 -0.00798 0.00121 1.86817 A37 1.55768 -0.00011 0.00114 -0.00115 -0.00006 1.55763 A38 1.82420 0.00023 -0.00040 -0.00059 -0.00101 1.82318 A39 2.99746 -0.00009 0.00105 -0.00048 0.00053 2.99800 A40 1.82271 -0.00007 -0.00134 -0.00533 -0.00667 1.81603 A41 1.56143 -0.00004 -0.00093 0.00045 -0.00055 1.56089 A42 1.82303 0.00003 0.00001 -0.00051 -0.00052 1.82251 A43 2.97993 0.00042 0.00114 0.00199 0.00311 2.98304 A44 1.80189 -0.00001 0.00262 0.00199 0.00461 1.80650 A45 1.57027 -0.00036 -0.00098 -0.00109 -0.00208 1.56819 A46 1.82258 -0.00002 0.00033 0.00040 0.00075 1.82333 D1 3.06583 0.00000 0.00287 0.02078 0.02365 3.08948 D2 -0.06257 -0.00005 0.00178 0.01959 0.02139 -0.04118 D3 1.20256 0.00002 0.00364 0.02219 0.02583 1.22840 D4 -1.35242 0.00005 0.00177 0.02045 0.02222 -1.33019 D5 3.08229 0.00000 0.00127 0.01756 0.01884 3.10113 D6 -0.07253 0.00006 0.00236 0.01876 0.02111 -0.05142 D7 -1.33740 -0.00002 0.00053 0.01657 0.01711 -1.32029 D8 1.21757 -0.00007 0.00252 0.01806 0.02059 1.23816 D9 3.07414 0.00000 0.00078 0.01878 0.01955 3.09369 D10 -1.35932 0.00020 0.00111 0.01948 0.02060 -1.33871 D11 1.21604 -0.00006 -0.00102 0.01809 0.01705 1.23309 D12 -0.07153 0.00002 0.00043 0.01821 0.01864 -0.05289 D13 3.06304 0.00005 -0.00001 0.01995 0.01995 3.08299 D14 1.21085 -0.00012 -0.00029 0.01924 0.01895 1.22980 D15 -1.36010 0.00011 0.00153 0.02007 0.02164 -1.33846 D16 -0.07447 0.00003 0.00034 0.02052 0.02086 -0.05361 D17 -0.06468 -0.00005 -0.00232 -0.02850 -0.03084 -0.09552 D18 -2.06530 -0.00001 -0.00360 -0.03029 -0.03389 -2.09919 D19 0.00640 0.00010 0.00160 0.03356 0.03516 0.04156 D20 -1.82612 -0.00003 0.00148 0.03555 0.03702 -1.78910 D21 -1.07292 -0.00004 -0.00133 -0.02064 -0.02197 -1.09489 D22 1.08091 -0.00003 -0.00071 -0.02029 -0.02098 1.05992 D23 2.06507 0.00012 -0.00311 0.02518 0.02205 2.08712 D24 0.05976 0.00005 -0.00408 0.02459 0.02051 0.08027 D25 -1.09022 -0.00002 0.00006 -0.01830 -0.01821 -1.10844 D26 1.06648 -0.00005 0.00116 -0.01828 -0.01713 1.04935 D27 -0.04939 0.00001 -0.00248 -0.02676 -0.02927 -0.07866 D28 -2.04626 -0.00013 -0.00324 -0.02713 -0.03037 -2.07664 D29 -1.80706 -0.00010 -0.00025 0.03555 0.03527 -1.77179 D30 0.02482 0.00012 0.00025 0.03404 0.03427 0.05910 D31 0.12964 -0.00004 0.00489 -0.02727 -0.02238 0.10726 D32 2.13142 0.00012 0.00656 -0.02595 -0.01942 2.11200 D33 0.08706 0.00008 -0.00323 0.04744 0.04422 0.13127 D34 -1.95569 -0.00005 -0.00105 0.04297 0.04195 -1.91374 D35 1.54645 -0.00002 0.00715 -0.05148 -0.04432 1.50213 D36 -0.28250 -0.00003 0.00747 -0.05076 -0.04327 -0.32577 D37 -0.97489 0.00010 -0.00125 -0.02321 -0.02446 -0.99935 D38 1.22327 -0.00002 -0.00234 -0.01878 -0.02112 1.20215 D39 2.03657 0.00017 0.01043 0.03603 0.04641 2.08298 D40 0.00012 -0.00003 0.01208 0.03287 0.04496 0.04508 D41 -0.99004 0.00002 -0.00103 -0.02057 -0.02160 -1.01163 D42 1.21141 -0.00001 -0.00375 -0.01749 -0.02120 1.19021 D43 0.22445 0.00007 0.00122 -0.00384 -0.00264 0.22181 D44 -1.81368 -0.00012 0.00565 -0.00675 -0.00112 -1.81480 D45 1.40745 -0.00005 0.00021 0.00962 0.00981 1.41726 D46 -0.42203 0.00005 -0.00005 0.00935 0.00927 -0.41276 D47 0.34141 -0.00007 0.00877 0.03087 0.03961 0.38102 D48 2.37374 0.00024 0.00507 0.03348 0.03852 2.41226 D49 0.06135 -0.00018 -0.01217 -0.03690 -0.04907 0.01228 D50 1.93147 0.00003 -0.00009 -0.05037 -0.05047 1.88100 D51 -0.28016 -0.00006 -0.00692 -0.03683 -0.04378 -0.32395 D52 1.59335 0.00008 0.00284 -0.04543 -0.04262 1.55073 D53 0.07676 0.00000 -0.00777 0.03364 0.02584 0.10260 D54 -1.75188 0.00008 -0.00614 0.03906 0.03291 -1.71896 D55 0.15286 0.00000 0.00397 -0.02537 -0.02142 0.13144 D56 -1.65656 0.00011 0.00149 -0.02717 -0.02568 -1.68224 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.023377 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-3.020347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.089187 -0.058956 0.054725 2 8 0 0.069227 -0.017001 1.014989 3 1 0 2.812101 -0.012442 2.395985 4 1 0 1.599324 -0.532816 1.564867 5 8 0 2.465829 -0.816173 1.974164 6 1 0 -1.476877 0.552096 1.468628 7 1 0 -2.723935 0.111337 2.294236 8 8 0 -2.354481 0.874644 1.819525 9 1 0 0.143949 2.773085 2.304019 10 1 0 0.605633 1.538407 1.470096 11 8 0 0.906229 2.429137 1.807404 12 1 0 -0.481752 -1.523715 1.579522 13 1 0 -0.041625 -2.683541 2.522894 14 8 0 -0.793932 -2.382590 1.985113 15 1 0 2.345705 2.132736 2.628135 16 1 0 3.892270 2.192375 2.537207 17 8 0 3.183379 1.832235 3.076463 18 1 0 -3.785027 -2.078805 2.557759 19 1 0 -2.251596 -2.000730 2.748145 20 8 0 -3.116459 -1.659696 3.106071 21 1 0 -1.413437 2.706541 4.120026 22 1 0 -1.946005 2.250313 2.743123 23 8 0 -1.575788 3.033357 3.231021 24 1 0 1.445351 -2.440907 4.385561 25 1 0 2.043636 -2.108024 2.999205 26 8 0 1.651828 -2.846093 3.539116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961387 0.000000 3 H 3.591368 3.070917 0.000000 4 H 2.187598 1.705763 1.559607 0.000000 5 O 3.147388 2.702295 0.971504 0.999323 0.000000 6 H 2.196603 1.708829 4.424255 3.263328 4.203886 7 H 3.599731 3.074848 5.538354 4.431420 5.281701 8 O 3.155573 2.704934 5.273784 4.204565 5.110593 9 H 3.617013 3.074372 3.858323 3.686929 4.287506 10 H 2.195805 1.707088 2.851475 2.299210 3.042772 11 O 3.151198 2.704087 3.152790 3.051617 3.604469 12 H 2.190090 1.700724 3.714839 2.304989 3.056892 13 H 3.605193 3.065371 3.910835 2.869870 3.174192 14 O 3.147312 2.698555 4.334731 3.053842 3.616604 15 H 4.064213 3.522210 2.207535 2.965264 3.022941 16 H 5.068989 4.670562 2.459253 3.691844 3.376850 17 O 4.720331 4.167408 2.000932 3.222982 2.957026 18 H 5.035325 4.635348 6.915066 5.689214 6.403751 19 H 4.062543 3.510730 5.451453 4.287716 4.925071 20 O 4.706298 4.149658 6.193988 5.087611 5.758010 21 H 5.141257 4.388305 5.312284 5.108718 5.662415 22 H 4.086834 3.491177 5.280165 4.658696 5.427606 23 O 4.735336 4.113582 5.406270 5.057173 5.721297 24 H 5.125331 4.373762 3.424013 3.408935 3.081554 25 H 4.085158 3.493964 2.312115 2.176240 1.702303 26 O 4.727680 4.108480 3.268419 3.041656 2.689284 6 7 8 9 10 6 H 0.000000 7 H 1.559183 0.000000 8 O 0.998676 0.971846 0.000000 9 H 2.873629 3.912768 3.175054 0.000000 10 H 2.304270 3.715072 3.053679 1.559811 0.000000 11 O 3.052416 4.334431 3.612316 0.972624 0.998766 12 H 2.304683 2.865588 3.052350 4.402146 3.251304 13 H 3.693342 3.880517 4.301710 5.464166 4.399111 14 O 3.057050 3.168618 3.615564 5.249982 4.195027 15 H 4.295929 5.467979 4.932382 2.315778 2.173047 16 H 5.714903 6.940023 6.424436 3.800199 3.516872 17 O 5.093316 6.202396 5.758886 3.274142 3.051479 18 H 3.665434 2.447873 3.363675 6.248366 5.791816 19 H 2.958763 2.211326 3.023358 5.359589 4.724686 20 O 3.203353 1.987387 2.942565 5.560853 5.172837 21 H 3.416952 3.433074 3.087671 2.393273 3.530341 22 H 2.174479 2.319891 1.706562 2.198638 2.939092 23 O 3.045073 3.276280 2.694203 1.970931 3.177158 24 H 5.099607 5.317004 5.658281 5.763001 5.004000 25 H 4.670430 5.305872 5.443472 5.283684 4.207433 26 O 5.061957 5.426179 5.731613 5.947632 4.959759 11 12 13 14 15 11 O 0.000000 12 H 4.195648 0.000000 13 H 5.248793 1.558479 0.000000 14 O 5.106354 0.999813 0.972494 0.000000 15 H 1.683313 4.739593 5.376518 5.537054 0.000000 16 H 3.083036 5.818811 6.265005 6.572337 1.550383 17 O 2.674362 5.190030 5.576676 5.897016 0.996492 18 H 6.549233 3.489513 3.792094 3.060532 7.438273 19 H 5.520922 2.173838 2.323992 1.689028 6.183456 20 O 5.881080 3.048036 3.292865 2.678293 6.666798 21 H 3.287252 5.021679 5.786681 5.553458 4.084867 22 H 3.007123 4.212042 5.293210 4.833802 4.294860 23 O 2.924411 4.969032 5.961378 5.612136 4.068501 24 H 5.536685 3.525454 2.395725 3.283282 4.981707 25 H 4.826999 2.955419 2.215041 3.025816 4.267667 26 O 5.602035 3.184471 1.981644 2.934536 5.108825 16 17 18 19 20 16 H 0.000000 17 O 0.960742 0.000000 18 H 8.785459 8.007744 0.000000 19 H 7.441352 6.658706 1.547176 0.000000 20 O 8.017751 7.202945 0.960876 0.996195 0.000000 21 H 5.560594 4.794179 5.564589 4.974231 4.795040 22 H 5.842193 5.157178 4.707189 4.262016 4.097543 23 O 5.575688 4.910830 5.609654 5.102149 4.941055 24 H 5.556179 4.795229 5.552372 4.067224 4.801822 25 H 4.703650 4.102514 5.845429 4.303901 5.180637 26 O 5.604423 4.944335 5.577741 4.071485 4.932710 21 22 23 24 25 21 H 0.000000 22 H 1.545196 0.000000 23 O 0.960987 0.994114 0.000000 24 H 5.894014 6.017179 6.358287 0.000000 25 H 6.032216 5.914213 6.291881 1.546201 0.000000 26 O 6.369070 6.288987 6.714191 0.960873 0.994868 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008627 0.008660 2.339173 2 8 0 -0.009289 0.005669 1.377790 3 1 0 2.363858 1.431583 0.049080 4 1 0 1.056918 1.239888 0.878257 5 8 0 1.664648 1.935671 0.497210 6 1 0 -1.067275 -1.237425 0.872338 7 1 0 -2.371615 -1.440459 0.042564 8 8 0 -1.668471 -1.938403 0.492147 9 1 0 1.441768 -2.314229 -0.023734 10 1 0 1.229585 -1.052810 0.868910 11 8 0 1.932996 -1.658793 0.500763 12 1 0 -1.241060 1.060688 0.865795 13 1 0 -1.442532 2.326667 -0.020525 14 8 0 -1.941942 1.666803 0.490274 15 1 0 3.028930 -0.647488 -0.280091 16 1 0 4.399390 0.067916 -0.162932 17 8 0 3.602945 0.050520 -0.699959 18 1 0 -4.385103 -0.061741 -0.150005 19 1 0 -3.018086 0.643834 -0.314875 20 8 0 -3.599049 -0.066479 -0.702615 21 1 0 0.050766 -2.951297 -1.864118 22 1 0 -0.632239 -2.883962 -0.479704 23 8 0 0.077105 -3.355226 -0.992543 24 1 0 -0.041153 2.942000 -1.863620 25 1 0 0.649628 2.889661 -0.481296 26 8 0 -0.060588 3.357552 -0.997470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6883439 0.6219125 0.3807396 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 563.9218938325 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775282301 A.U. after 12 cycles Convg = 0.3146D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112604 0.000065346 -0.000000877 2 8 0.000193290 0.000035091 -0.000039713 3 1 0.000011336 0.000018824 0.000530160 4 1 -0.000186635 0.000584408 0.000222385 5 8 0.000139784 -0.000015303 -0.000501663 6 1 0.000167791 -0.000660660 -0.000059174 7 1 0.000161340 0.000067756 0.000436588 8 8 0.000067942 0.000270614 -0.000251142 9 1 0.000155713 0.000293775 0.000042595 10 1 -0.000837183 -0.000188442 -0.000430658 11 8 0.000584965 -0.000293706 -0.000444478 12 1 0.000584118 0.000030115 -0.000263869 13 1 -0.000223172 -0.000297871 0.000266013 14 8 -0.000125728 0.000423075 -0.000161127 15 1 -0.000875252 -0.000276997 0.001630415 16 1 0.000051924 0.000006011 0.000179400 17 8 0.000584480 0.000056269 -0.001466441 18 1 -0.000061347 0.000091219 0.000262681 19 1 0.000413337 0.000529390 0.000648746 20 8 -0.000261691 -0.000529632 -0.000908736 21 1 0.000079876 0.000002112 -0.000037995 22 1 -0.000200285 -0.000141808 0.000061704 23 8 -0.000017983 0.000157232 0.000136979 24 1 -0.000063728 0.000103991 -0.000004480 25 1 -0.000632206 -0.000128291 0.000302406 26 8 0.000401918 -0.000202517 -0.000149717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630415 RMS 0.000414333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388515 RMS 0.000123386 Search for a local minimum. Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00308 0.00355 0.00500 0.00502 Eigenvalues --- 0.00556 0.00586 0.00626 0.00698 0.00769 Eigenvalues --- 0.00825 0.00843 0.01014 0.01709 0.01960 Eigenvalues --- 0.02265 0.03052 0.04522 0.04752 0.04930 Eigenvalues --- 0.05091 0.05669 0.06189 0.06987 0.07751 Eigenvalues --- 0.08210 0.08468 0.08800 0.08871 0.09171 Eigenvalues --- 0.09385 0.09481 0.09692 0.09752 0.10254 Eigenvalues --- 0.10615 0.11520 0.12388 0.12851 0.13723 Eigenvalues --- 0.14531 0.15071 0.15493 0.15988 0.16754 Eigenvalues --- 0.17834 0.18446 0.18727 0.19371 0.20036 Eigenvalues --- 0.20208 0.21307 0.21536 0.21951 0.23723 Eigenvalues --- 0.39509 0.43327 0.44102 0.44294 0.45993 Eigenvalues --- 0.47791 0.48569 0.49939 0.51353 0.53535 Eigenvalues --- 0.53718 0.53955 0.54413 0.55260 0.55361 Eigenvalues --- 0.55510 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73890895D-05. Quartic linear search produced a step of 0.45712. Iteration 1 RMS(Cart)= 0.00753789 RMS(Int)= 0.00013148 Iteration 2 RMS(Cart)= 0.00008554 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81676 0.00000 0.00001 -0.00006 -0.00006 1.81670 R2 3.22343 -0.00018 -0.00590 -0.00536 -0.01126 3.21217 R3 3.22922 -0.00023 0.00056 -0.00118 -0.00062 3.22860 R4 3.22593 -0.00039 0.00015 -0.00654 -0.00641 3.21951 R5 3.21390 -0.00026 0.00624 -0.00017 0.00607 3.21997 R6 1.83588 0.00001 0.00032 -0.00023 0.00010 1.83598 R7 3.78121 -0.00024 -0.00081 -0.00491 -0.00571 3.77550 R8 1.88845 0.00008 0.00080 0.00065 0.00145 1.88989 R9 3.21689 0.00032 0.00233 0.00797 0.01030 3.22719 R10 1.88722 0.00017 0.00020 0.00001 0.00021 1.88744 R11 1.83652 0.00002 0.00010 -0.00016 -0.00005 1.83647 R12 3.75562 -0.00009 -0.00015 -0.00196 -0.00211 3.75351 R13 3.22493 0.00005 0.00144 0.00196 0.00341 3.22835 R14 1.83799 0.00004 -0.00003 0.00000 -0.00004 1.83795 R15 3.72452 0.00004 0.00037 0.00381 0.00418 3.72870 R16 1.88739 0.00017 0.00008 0.00076 0.00082 1.88821 R17 3.18100 0.00007 0.00074 0.00047 0.00122 3.18222 R18 1.88937 0.00006 -0.00080 -0.00032 -0.00112 1.88825 R19 1.83775 -0.00003 0.00003 -0.00020 -0.00017 1.83758 R20 3.74477 -0.00012 0.00003 0.00350 0.00353 3.74830 R21 3.19180 -0.00008 0.00134 -0.00046 0.00088 3.19268 R22 1.88310 -0.00002 -0.00012 0.00002 -0.00010 1.88300 R23 1.81554 -0.00006 0.00004 -0.00023 -0.00019 1.81535 R24 1.81579 -0.00015 0.00005 -0.00035 -0.00030 1.81549 R25 1.88254 -0.00014 -0.00014 -0.00047 -0.00061 1.88192 R26 1.81600 -0.00002 0.00004 -0.00005 -0.00001 1.81599 R27 1.87860 0.00018 -0.00009 0.00017 0.00010 1.87870 R28 1.81579 0.00005 -0.00006 0.00013 0.00008 1.81586 R29 1.88003 -0.00018 -0.00030 -0.00085 -0.00114 1.87889 A1 1.86520 0.00021 0.00045 0.00374 0.00420 1.86940 A2 1.87389 0.00005 0.00089 0.00238 0.00328 1.87717 A3 1.87499 0.00000 -0.00095 0.00085 -0.00010 1.87489 A4 1.87508 0.00005 -0.00061 0.00092 0.00031 1.87540 A5 2.54406 -0.00026 -0.00134 -0.00610 -0.00746 2.53660 A6 1.47839 -0.00001 0.00000 0.00103 0.00104 1.47943 A7 1.48640 -0.00011 -0.00005 -0.00255 -0.00261 1.48379 A8 1.48076 -0.00005 0.00069 -0.00170 -0.00101 1.47975 A9 1.48450 -0.00001 -0.00053 -0.00129 -0.00184 1.48266 A10 2.53310 -0.00005 0.00156 -0.00177 -0.00021 2.53290 A11 2.92436 -0.00014 0.00018 -0.00159 -0.00146 2.92290 A12 3.04745 0.00011 0.00043 0.00317 0.00358 3.05103 A13 1.82586 0.00011 -0.00005 0.00215 0.00207 1.82793 A14 2.04292 0.00000 -0.00009 -0.00031 -0.00039 2.04253 A15 1.82013 -0.00007 0.00119 -0.00125 -0.00005 1.82008 A16 3.05126 -0.00007 0.00009 0.00066 0.00072 3.05197 A17 2.91543 0.00002 -0.00154 0.00064 -0.00092 2.91451 A18 1.82557 0.00001 0.00124 0.00233 0.00356 1.82913 A19 1.81334 0.00015 -0.00030 0.00142 0.00111 1.81445 A20 2.04853 -0.00010 0.00005 -0.00130 -0.00125 2.04728 A21 2.89892 -0.00008 -0.00024 0.00377 0.00346 2.90237 A22 3.06669 -0.00014 -0.00110 -0.00312 -0.00425 3.06244 A23 1.82548 0.00024 -0.00031 0.00276 0.00241 1.82789 A24 2.07547 -0.00023 0.00127 -0.00669 -0.00538 2.07009 A25 1.83900 0.00005 0.00042 -0.00100 -0.00060 1.83840 A26 3.06222 -0.00006 -0.00038 -0.00023 -0.00060 3.06162 A27 2.89624 -0.00015 -0.00034 -0.00080 -0.00117 2.89507 A28 1.82206 0.00031 -0.00026 0.00340 0.00313 1.82519 A29 1.83228 0.00006 -0.00063 0.00019 -0.00045 1.83184 A30 2.08032 -0.00019 0.00056 -0.00454 -0.00398 2.07634 A31 3.00969 -0.00002 -0.00015 0.00254 0.00235 3.01204 A32 1.53982 0.00004 -0.00064 -0.00126 -0.00194 1.53788 A33 1.86671 0.00016 -0.00042 0.02371 0.02329 1.89000 A34 1.82832 0.00017 -0.00060 0.00230 0.00168 1.83000 A35 2.99282 0.00010 0.00063 0.00375 0.00435 2.99718 A36 1.86817 0.00011 0.00055 0.01786 0.01842 1.88659 A37 1.55763 -0.00010 -0.00003 -0.00304 -0.00310 1.55453 A38 1.82318 0.00026 -0.00046 0.00322 0.00277 1.82595 A39 2.99800 -0.00012 0.00024 -0.00023 -0.00003 2.99797 A40 1.81603 -0.00007 -0.00305 0.00282 -0.00022 1.81581 A41 1.56089 -0.00006 -0.00025 -0.00374 -0.00404 1.55685 A42 1.82251 0.00004 -0.00024 0.00062 0.00038 1.82288 A43 2.98304 0.00034 0.00142 0.00411 0.00553 2.98857 A44 1.80650 -0.00003 0.00211 -0.00424 -0.00214 1.80435 A45 1.56819 -0.00032 -0.00095 -0.00720 -0.00815 1.56004 A46 1.82333 -0.00005 0.00034 -0.00103 -0.00071 1.82262 D1 3.08948 0.00001 0.01081 -0.01978 -0.00897 3.08052 D2 -0.04118 -0.00003 0.00978 -0.02277 -0.01298 -0.05416 D3 1.22840 0.00001 0.01181 -0.02094 -0.00915 1.21925 D4 -1.33019 0.00003 0.01016 -0.01955 -0.00940 -1.33959 D5 3.10113 0.00000 0.00861 -0.01867 -0.01006 3.09108 D6 -0.05142 0.00004 0.00965 -0.01567 -0.00603 -0.05745 D7 -1.32029 -0.00002 0.00782 -0.01829 -0.01047 -1.33076 D8 1.23816 -0.00005 0.00941 -0.01926 -0.00984 1.22832 D9 3.09369 -0.00002 0.00894 -0.01193 -0.00300 3.09069 D10 -1.33871 0.00020 0.00942 -0.00770 0.00171 -1.33700 D11 1.23309 -0.00006 0.00779 -0.01391 -0.00614 1.22695 D12 -0.05289 0.00001 0.00852 -0.00987 -0.00135 -0.05424 D13 3.08299 0.00006 0.00912 -0.01222 -0.00310 3.07989 D14 1.22980 -0.00013 0.00866 -0.01538 -0.00672 1.22308 D15 -1.33846 0.00011 0.00989 -0.01012 -0.00022 -1.33868 D16 -0.05361 0.00003 0.00953 -0.01429 -0.00476 -0.05837 D17 -0.09552 -0.00006 -0.01410 0.02389 0.00979 -0.08574 D18 -2.09919 -0.00004 -0.01549 0.02413 0.00864 -2.09055 D19 0.04156 0.00010 0.01607 -0.02214 -0.00606 0.03550 D20 -1.78910 -0.00009 0.01692 -0.02532 -0.00841 -1.79751 D21 -1.09489 -0.00003 -0.01004 0.01491 0.00488 -1.09001 D22 1.05992 -0.00002 -0.00959 0.01499 0.00539 1.06532 D23 2.08712 0.00012 0.01008 -0.01167 -0.00161 2.08551 D24 0.08027 0.00004 0.00938 -0.01331 -0.00393 0.07634 D25 -1.10844 -0.00002 -0.00833 0.01359 0.00526 -1.10318 D26 1.04935 -0.00006 -0.00783 0.01389 0.00605 1.05540 D27 -0.07866 0.00000 -0.01338 0.02214 0.00876 -0.06990 D28 -2.07664 -0.00014 -0.01388 0.01946 0.00559 -2.07104 D29 -1.77179 -0.00014 0.01612 -0.02618 -0.01005 -1.78184 D30 0.05910 0.00011 0.01567 -0.02254 -0.00686 0.05224 D31 0.10726 0.00001 -0.01023 0.03184 0.02162 0.12888 D32 2.11200 0.00007 -0.00888 0.03503 0.02614 2.13814 D33 0.13127 0.00006 0.02021 -0.04345 -0.02326 0.10802 D34 -1.91374 -0.00005 0.01918 -0.04040 -0.02120 -1.93494 D35 1.50213 -0.00001 -0.02026 0.04443 0.02417 1.52630 D36 -0.32577 -0.00002 -0.01978 0.04459 0.02482 -0.30094 D37 -0.99935 0.00009 -0.01118 0.02230 0.01109 -0.98826 D38 1.20215 -0.00003 -0.00966 0.01547 0.00580 1.20796 D39 2.08298 0.00017 0.02122 -0.02081 0.00039 2.08337 D40 0.04508 -0.00003 0.02055 -0.01967 0.00090 0.04598 D41 -1.01163 0.00002 -0.00987 0.01865 0.00878 -1.00285 D42 1.19021 -0.00001 -0.00969 0.01527 0.00558 1.19579 D43 0.22181 0.00006 -0.00121 0.00345 0.00225 0.22407 D44 -1.81480 -0.00014 -0.00051 0.00323 0.00273 -1.81207 D45 1.41726 -0.00008 0.00449 -0.01284 -0.00834 1.40892 D46 -0.41276 0.00005 0.00424 -0.00974 -0.00549 -0.41825 D47 0.38102 -0.00009 0.01811 -0.02500 -0.00690 0.37411 D48 2.41226 0.00024 0.01761 -0.02311 -0.00552 2.40675 D49 0.01228 -0.00015 -0.02243 0.01426 -0.00818 0.00410 D50 1.88100 0.00003 -0.02307 0.03858 0.01551 1.89651 D51 -0.32395 -0.00005 -0.02001 0.02311 0.00308 -0.32086 D52 1.55073 0.00006 -0.01948 0.04100 0.02151 1.57225 D53 0.10260 -0.00001 0.01181 -0.03367 -0.02185 0.08075 D54 -1.71896 0.00008 0.01505 -0.03563 -0.02058 -1.73954 D55 0.13144 0.00000 -0.00979 0.01998 0.01019 0.14163 D56 -1.68224 0.00012 -0.01174 0.02634 0.01460 -1.66764 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.027508 0.001800 NO RMS Displacement 0.007599 0.001200 NO Predicted change in Energy=-1.318208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092024 -0.057011 0.048398 2 8 0 0.072149 -0.015080 1.008633 3 1 0 2.811036 -0.012000 2.392473 4 1 0 1.593868 -0.530899 1.563293 5 8 0 2.460511 -0.815382 1.973387 6 1 0 -1.472423 0.552796 1.467759 7 1 0 -2.721841 0.110110 2.292940 8 8 0 -2.349674 0.873892 1.821179 9 1 0 0.146347 2.767516 2.307618 10 1 0 0.606616 1.537597 1.462627 11 8 0 0.905829 2.427757 1.803926 12 1 0 -0.480359 -1.524276 1.574726 13 1 0 -0.043375 -2.682658 2.523548 14 8 0 -0.792290 -2.382277 1.980898 15 1 0 2.347325 2.129475 2.621749 16 1 0 3.894464 2.206931 2.539353 17 8 0 3.186424 1.830316 3.068194 18 1 0 -3.787321 -2.091134 2.562783 19 1 0 -2.251872 -1.999657 2.740904 20 8 0 -3.116879 -1.661255 3.100080 21 1 0 -1.407325 2.701579 4.129272 22 1 0 -1.941309 2.246885 2.752119 23 8 0 -1.572072 3.029716 3.241203 24 1 0 1.433342 -2.429608 4.393094 25 1 0 2.034016 -2.106671 3.006392 26 8 0 1.645526 -2.841888 3.551454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961356 0.000000 3 H 3.590228 3.068635 0.000000 4 H 2.185180 1.699807 1.561504 0.000000 5 O 3.144907 2.697315 0.971557 1.000089 0.000000 6 H 2.198624 1.708503 4.418384 3.253562 4.194704 7 H 3.603295 3.077579 5.535119 4.423644 5.274033 8 O 3.157724 2.704760 5.267268 4.194218 5.100460 9 H 3.617316 3.071760 3.851425 3.678162 4.278343 10 H 2.192629 1.703694 2.850497 2.294227 3.038801 11 O 3.149322 2.700920 3.150971 3.047121 3.600514 12 H 2.193209 1.703936 3.713350 2.299858 3.051259 13 H 3.610917 3.069899 3.911170 2.869272 3.171567 14 O 3.150148 2.701143 4.332616 3.048893 3.610531 15 H 4.060695 3.518194 2.203069 2.960679 3.017511 16 H 5.078272 4.678732 2.473671 3.706906 3.392774 17 O 4.717677 4.164851 1.997910 3.221226 2.953856 18 H 5.050654 4.649827 6.920269 5.691266 6.403932 19 H 4.064150 3.512888 5.450250 4.281791 4.919161 20 O 4.709928 4.153786 6.193620 5.082378 5.752584 21 H 5.148922 4.394026 5.307971 5.102972 5.654822 22 H 4.092981 3.494316 5.274153 4.650470 5.418480 23 O 4.742479 4.118084 5.402223 5.051390 5.714356 24 H 5.128814 4.374627 3.427149 3.411545 3.084766 25 H 4.089276 3.494956 2.316960 2.181588 1.707755 26 O 4.737121 4.114887 3.272601 3.048955 2.694666 6 7 8 9 10 6 H 0.000000 7 H 1.561390 0.000000 8 O 0.998788 0.971817 0.000000 9 H 2.868931 3.910054 3.170577 0.000000 10 H 2.300493 3.715611 3.051019 1.561588 0.000000 11 O 3.047060 4.332507 3.607367 0.972602 0.999199 12 H 2.304314 2.865535 3.050621 4.398792 3.251023 13 H 3.691210 3.876457 4.296671 5.457748 4.399840 14 O 3.056231 3.167418 3.612976 5.244822 4.194158 15 H 4.290465 5.466479 4.927393 2.313023 2.173465 16 H 5.717339 6.944989 6.425110 3.796885 3.523818 17 O 5.089038 6.202235 5.754839 3.270915 3.052693 18 H 3.680788 2.460395 3.377600 6.256624 5.803854 19 H 2.956934 2.207411 3.018732 5.353983 4.724100 20 O 3.204798 1.986270 2.941286 5.557937 5.174778 21 H 3.421280 3.437408 3.091238 2.395135 3.538617 22 H 2.177010 2.320750 1.708368 2.197031 2.942415 23 O 3.047978 3.277998 2.696055 1.973143 3.183777 24 H 5.088791 5.303430 5.642612 5.745926 5.000983 25 H 4.662111 5.295405 5.431872 5.273451 4.207301 26 O 5.058387 5.419599 5.723854 5.938020 4.962099 11 12 13 14 15 11 O 0.000000 12 H 4.194355 0.000000 13 H 5.247398 1.559829 0.000000 14 O 5.104054 0.999221 0.972405 0.000000 15 H 1.683959 4.737294 5.374171 5.533876 0.000000 16 H 3.085702 5.830222 6.278129 6.583189 1.551267 17 O 2.675149 5.189319 5.576304 5.895619 0.996442 18 H 6.559109 3.497654 3.790591 3.064893 7.446536 19 H 5.518243 2.173527 2.321895 1.689493 6.181953 20 O 5.880665 3.049050 3.289693 2.678835 6.667531 21 H 3.291337 5.024223 5.781757 5.553321 4.086236 22 H 3.006324 4.212160 5.287230 4.831581 4.292221 23 O 2.927134 4.970697 5.956775 5.611248 4.068885 24 H 5.529562 3.524922 2.395815 3.282433 4.975768 25 H 4.824912 2.951430 2.209175 3.019206 4.265097 26 O 5.600908 3.187937 1.983515 2.936126 5.106009 16 17 18 19 20 16 H 0.000000 17 O 0.960642 0.000000 18 H 8.802485 8.016628 0.000000 19 H 7.450736 6.659645 1.548451 0.000000 20 O 8.027217 7.205811 0.960717 0.995872 0.000000 21 H 5.557112 4.794530 5.575694 4.974178 4.797513 22 H 5.839787 5.154326 4.718265 4.257898 4.095926 23 O 5.572485 4.910374 5.620560 5.099708 4.940806 24 H 5.566954 4.793287 5.542556 4.061452 4.792365 25 H 4.720864 4.102649 5.838236 4.295437 5.170967 26 O 5.618955 4.943420 5.572875 4.068914 4.927285 21 22 23 24 25 21 H 0.000000 22 H 1.545456 0.000000 23 O 0.960979 0.994165 0.000000 24 H 5.870952 5.995887 6.337475 0.000000 25 H 6.018552 5.900960 6.280246 1.545328 0.000000 26 O 6.354825 6.276937 6.702607 0.960913 0.994264 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004212 0.007653 2.345071 2 8 0 -0.005279 0.004781 1.383719 3 1 0 2.352409 1.447633 0.051050 4 1 0 1.044285 1.242851 0.878800 5 8 0 1.646219 1.944197 0.496744 6 1 0 -1.053647 -1.243978 0.873319 7 1 0 -2.359882 -1.456126 0.044656 8 8 0 -1.650292 -1.947805 0.490932 9 1 0 1.457850 -2.297622 -0.028335 10 1 0 1.238064 -1.043175 0.875332 11 8 0 1.944237 -1.643957 0.502801 12 1 0 -1.247640 1.052155 0.870936 13 1 0 -1.460904 2.314083 -0.020759 14 8 0 -1.952509 1.652506 0.495198 15 1 0 3.033093 -0.622037 -0.275523 16 1 0 4.407751 0.088765 -0.168263 17 8 0 3.603649 0.079691 -0.693782 18 1 0 -4.393012 -0.084645 -0.152733 19 1 0 -3.022742 0.619917 -0.306518 20 8 0 -3.600107 -0.092384 -0.695152 21 1 0 0.074133 -2.943211 -1.873656 22 1 0 -0.609093 -2.883052 -0.488731 23 8 0 0.102489 -3.349296 -1.003155 24 1 0 -0.068663 2.926003 -1.872015 25 1 0 0.620224 2.888439 -0.489242 26 8 0 -0.089409 3.350560 -1.010228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6893194 0.6213099 0.3813403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.0113381946 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775303532 A.U. after 8 cycles Convg = 0.4759D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000108524 0.000037048 0.000000109 2 8 -0.000053059 -0.000036621 -0.000045685 3 1 -0.000054488 -0.000053906 0.000351129 4 1 0.000306480 0.000605039 0.000308697 5 8 -0.000143923 -0.000285086 -0.000326188 6 1 -0.000078447 -0.000832676 0.000058676 7 1 0.000320029 0.000003748 0.000258145 8 8 0.000094016 0.000571369 -0.000182728 9 1 0.000112050 0.000200701 -0.000140359 10 1 -0.000956156 0.000028025 -0.000180119 11 8 0.000788767 -0.000288524 -0.000401786 12 1 0.000841838 0.000142521 -0.000269390 13 1 -0.000132915 -0.000131379 0.000187890 14 8 -0.000469010 0.000212256 -0.000108839 15 1 -0.000820559 -0.000150998 0.001491545 16 1 -0.000008059 -0.000046681 0.000054135 17 8 0.000507541 0.000069809 -0.001175260 18 1 0.000018165 0.000062448 0.000097451 19 1 0.000442604 0.000270223 0.000522331 20 8 -0.000325518 -0.000299939 -0.000563453 21 1 0.000063326 -0.000015060 -0.000034186 22 1 -0.000201737 -0.000048784 0.000034200 23 8 -0.000005374 -0.000013706 0.000084685 24 1 -0.000054762 0.000074908 -0.000010935 25 1 -0.000246178 0.000162008 0.000115812 26 8 0.000163892 -0.000236743 -0.000125876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491545 RMS 0.000377098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339064 RMS 0.000080820 Search for a local minimum. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 Trust test= 1.61D+00 RLast= 9.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00268 0.00332 0.00500 0.00501 Eigenvalues --- 0.00554 0.00582 0.00621 0.00690 0.00773 Eigenvalues --- 0.00822 0.00844 0.00964 0.01723 0.02052 Eigenvalues --- 0.02230 0.03026 0.04499 0.04684 0.04832 Eigenvalues --- 0.05022 0.05651 0.06132 0.06813 0.07489 Eigenvalues --- 0.08066 0.08223 0.08781 0.08851 0.09104 Eigenvalues --- 0.09395 0.09456 0.09517 0.09748 0.10288 Eigenvalues --- 0.10380 0.10935 0.12394 0.12848 0.13701 Eigenvalues --- 0.14308 0.15258 0.15505 0.16065 0.16733 Eigenvalues --- 0.17696 0.18494 0.18725 0.19274 0.20052 Eigenvalues --- 0.20205 0.21176 0.21370 0.22111 0.23716 Eigenvalues --- 0.39438 0.43322 0.44190 0.44449 0.46270 Eigenvalues --- 0.47661 0.48573 0.49937 0.51364 0.53524 Eigenvalues --- 0.53747 0.53892 0.54412 0.55259 0.55303 Eigenvalues --- 0.55487 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.64860889D-05. Quartic linear search produced a step of 0.10586. Iteration 1 RMS(Cart)= 0.01182787 RMS(Int)= 0.00086555 Iteration 2 RMS(Cart)= 0.00022874 RMS(Int)= 0.00011694 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81670 0.00000 -0.00001 0.00006 0.00006 1.81676 R2 3.21217 0.00006 -0.00119 -0.01523 -0.01646 3.19571 R3 3.22860 -0.00019 -0.00007 -0.00355 -0.00355 3.22505 R4 3.21951 -0.00027 -0.00068 -0.00257 -0.00332 3.21619 R5 3.21997 -0.00034 0.00064 0.00972 0.01038 3.23035 R6 1.83598 -0.00006 0.00001 0.00048 0.00049 1.83646 R7 3.77550 -0.00014 -0.00060 -0.00059 -0.00119 3.77431 R8 1.88989 -0.00014 0.00015 0.00183 0.00195 1.89184 R9 3.22719 0.00002 0.00109 0.00023 0.00134 3.22853 R10 1.88744 0.00000 0.00002 0.00077 0.00085 1.88829 R11 1.83647 -0.00003 -0.00001 0.00008 0.00005 1.83652 R12 3.75351 -0.00004 -0.00022 0.00048 0.00023 3.75373 R13 3.22835 -0.00006 0.00036 0.00468 0.00512 3.23347 R14 1.83795 -0.00004 0.00000 -0.00016 -0.00024 1.83771 R15 3.72870 0.00005 0.00044 -0.00010 0.00028 3.72898 R16 1.88821 0.00006 0.00009 0.00030 0.00031 1.88852 R17 3.18222 0.00000 0.00013 0.00391 0.00404 3.18626 R18 1.88825 0.00016 -0.00012 -0.00137 -0.00148 1.88678 R19 1.83758 -0.00005 -0.00002 0.00000 0.00002 1.83760 R20 3.74830 -0.00011 0.00037 -0.00404 -0.00362 3.74468 R21 3.19268 -0.00013 0.00009 0.00514 0.00524 3.19792 R22 1.88300 -0.00004 -0.00001 -0.00070 -0.00071 1.88229 R23 1.81535 -0.00005 -0.00002 0.00006 0.00004 1.81539 R24 1.81549 -0.00009 -0.00003 0.00000 -0.00003 1.81546 R25 1.88192 -0.00004 -0.00006 -0.00078 -0.00085 1.88108 R26 1.81599 -0.00002 0.00000 0.00008 0.00008 1.81607 R27 1.87870 0.00002 0.00001 -0.00043 -0.00034 1.87836 R28 1.81586 0.00003 0.00001 -0.00010 -0.00009 1.81577 R29 1.87889 -0.00001 -0.00012 -0.00014 -0.00024 1.87865 A1 1.86940 0.00016 0.00044 0.00178 0.00225 1.87165 A2 1.87717 0.00003 0.00035 0.00191 0.00233 1.87951 A3 1.87489 0.00001 -0.00001 -0.00413 -0.00414 1.87075 A4 1.87540 0.00002 0.00003 -0.00333 -0.00329 1.87211 A5 2.53660 -0.00018 -0.00079 -0.00369 -0.00458 2.53203 A6 1.47943 0.00000 0.00011 -0.00031 -0.00011 1.47932 A7 1.48379 -0.00008 -0.00028 -0.00059 -0.00092 1.48286 A8 1.47975 -0.00005 -0.00011 0.00275 0.00255 1.48230 A9 1.48266 0.00001 -0.00019 0.00028 0.00013 1.48278 A10 2.53290 -0.00003 -0.00002 0.00745 0.00742 2.54032 A11 2.92290 -0.00008 -0.00015 -0.00022 -0.00070 2.92221 A12 3.05103 0.00011 0.00038 0.00065 0.00094 3.05196 A13 1.82793 0.00002 0.00022 -0.00097 -0.00087 1.82705 A14 2.04253 0.00002 -0.00004 0.00016 0.00019 2.04272 A15 1.82008 -0.00002 0.00000 0.00535 0.00531 1.82539 A16 3.05197 0.00001 0.00008 0.00017 0.00006 3.05203 A17 2.91451 0.00015 -0.00010 -0.00499 -0.00539 2.90912 A18 1.82913 -0.00011 0.00038 0.00179 0.00202 1.83115 A19 1.81445 0.00014 0.00012 0.00027 0.00042 1.81487 A20 2.04728 -0.00003 -0.00013 0.00051 0.00033 2.04761 A21 2.90237 -0.00006 0.00037 -0.00449 -0.00471 2.89766 A22 3.06244 0.00000 -0.00045 -0.00281 -0.00346 3.05898 A23 1.82789 0.00011 0.00025 -0.00052 -0.00064 1.82725 A24 2.07009 -0.00015 -0.00057 0.00654 0.00615 2.07624 A25 1.83840 0.00003 -0.00006 0.00396 0.00388 1.84228 A26 3.06162 -0.00003 -0.00006 -0.00281 -0.00290 3.05872 A27 2.89507 -0.00006 -0.00012 -0.00142 -0.00169 2.89338 A28 1.82519 0.00017 0.00033 0.00113 0.00142 1.82661 A29 1.83184 0.00006 -0.00005 -0.00039 -0.00050 1.83133 A30 2.07634 -0.00014 -0.00042 0.00335 0.00299 2.07933 A31 3.01204 -0.00012 0.00025 -0.00312 -0.00321 3.00883 A32 1.53788 0.00012 -0.00020 -0.00102 -0.00155 1.53633 A33 1.89000 0.00002 0.00247 -0.01565 -0.01313 1.87686 A34 1.83000 0.00004 0.00018 -0.00168 -0.00144 1.82856 A35 2.99718 -0.00006 0.00046 -0.00079 -0.00056 2.99661 A36 1.88659 0.00002 0.00195 -0.00855 -0.00651 1.88008 A37 1.55453 -0.00004 -0.00033 -0.00011 -0.00074 1.55378 A38 1.82595 0.00009 0.00029 -0.00137 -0.00103 1.82493 A39 2.99797 -0.00015 0.00000 -0.00057 -0.00081 2.99716 A40 1.81581 -0.00007 -0.00002 -0.01486 -0.01488 1.80093 A41 1.55685 0.00001 -0.00043 -0.00019 -0.00094 1.55591 A42 1.82288 0.00002 0.00004 -0.00108 -0.00109 1.82180 A43 2.98857 0.00014 0.00059 0.00344 0.00392 2.99250 A44 1.80435 -0.00004 -0.00023 0.00951 0.00925 1.81361 A45 1.56004 -0.00016 -0.00086 -0.00195 -0.00285 1.55719 A46 1.82262 -0.00004 -0.00007 0.00085 0.00080 1.82342 D1 3.08052 0.00002 -0.00095 0.05392 0.05300 3.13352 D2 -0.05416 0.00000 -0.00137 0.05177 0.05046 -0.00370 D3 1.21925 0.00001 -0.00097 0.05834 0.05738 1.27663 D4 -1.33959 0.00001 -0.00099 0.05027 0.04929 -1.29030 D5 3.09108 0.00001 -0.00106 0.04574 0.04471 3.13578 D6 -0.05745 0.00002 -0.00064 0.04790 0.04726 -0.01019 D7 -1.33076 0.00000 -0.00111 0.04224 0.04114 -1.28962 D8 1.22832 -0.00002 -0.00104 0.04914 0.04811 1.27643 D9 3.09069 -0.00003 -0.00032 0.04392 0.04354 3.13423 D10 -1.33700 0.00014 0.00018 0.04571 0.04588 -1.29112 D11 1.22695 -0.00004 -0.00065 0.04109 0.04034 1.26729 D12 -0.05424 0.00001 -0.00014 0.04029 0.04009 -0.01415 D13 3.07989 0.00005 -0.00033 0.04539 0.04504 3.12493 D14 1.22308 -0.00009 -0.00071 0.04371 0.04296 1.26605 D15 -1.33868 0.00008 -0.00002 0.04747 0.04752 -1.29117 D16 -0.05837 0.00001 -0.00050 0.04903 0.04849 -0.00987 D17 -0.08574 -0.00005 0.00104 -0.07023 -0.06916 -0.15489 D18 -2.09055 -0.00004 0.00091 -0.07628 -0.07525 -2.16579 D19 0.03550 0.00004 -0.00064 0.07947 0.07891 0.11441 D20 -1.79751 -0.00004 -0.00089 0.08244 0.08160 -1.71590 D21 -1.09001 -0.00003 0.00052 -0.04969 -0.04912 -1.13913 D22 1.06532 -0.00001 0.00057 -0.04739 -0.04675 1.01857 D23 2.08551 0.00007 -0.00017 0.04972 0.04943 2.13494 D24 0.07634 0.00005 -0.00042 0.04718 0.04678 0.12312 D25 -1.10318 -0.00002 0.00056 -0.04387 -0.04324 -1.14642 D26 1.05540 -0.00004 0.00064 -0.04231 -0.04169 1.01371 D27 -0.06990 0.00000 0.00093 -0.06648 -0.06554 -0.13544 D28 -2.07104 -0.00008 0.00059 -0.06832 -0.06763 -2.13868 D29 -1.78184 -0.00003 -0.00106 0.08110 0.08008 -1.70176 D30 0.05224 0.00005 -0.00073 0.07901 0.07830 0.13053 D31 0.12888 0.00005 0.00229 -0.05446 -0.05212 0.07676 D32 2.13814 0.00000 0.00277 -0.05179 -0.04915 2.08899 D33 0.10802 0.00002 -0.00246 0.10668 0.10420 0.21222 D34 -1.93494 -0.00002 -0.00224 0.09827 0.09616 -1.83878 D35 1.52630 -0.00003 0.00256 -0.10871 -0.10610 1.42019 D36 -0.30094 -0.00004 0.00263 -0.10679 -0.10403 -0.40498 D37 -0.98826 0.00005 0.00117 -0.05772 -0.05667 -1.04493 D38 1.20796 -0.00005 0.00061 -0.04834 -0.04781 1.16014 D39 2.08337 0.00011 0.00004 0.10417 0.10400 2.18737 D40 0.04598 0.00003 0.00009 0.09807 0.09827 0.14425 D41 -1.00285 0.00001 0.00093 -0.05008 -0.04917 -1.05202 D42 1.19579 -0.00004 0.00059 -0.04582 -0.04523 1.15056 D43 0.22407 0.00003 0.00024 -0.00576 -0.00558 0.21849 D44 -1.81207 -0.00009 0.00029 -0.00801 -0.00771 -1.81978 D45 1.40892 -0.00006 -0.00088 0.02153 0.02063 1.42955 D46 -0.41825 0.00003 -0.00058 0.02064 0.02004 -0.39822 D47 0.37411 -0.00004 -0.00073 0.08397 0.08317 0.45728 D48 2.40675 0.00014 -0.00058 0.08704 0.08633 2.49308 D49 0.00410 -0.00008 -0.00087 -0.10481 -0.10571 -0.10162 D50 1.89651 -0.00003 0.00164 -0.12139 -0.11980 1.77671 D51 -0.32086 -0.00001 0.00033 -0.09475 -0.09451 -0.41537 D52 1.57225 0.00001 0.00228 -0.10373 -0.10153 1.47072 D53 0.08075 -0.00001 -0.00231 0.06406 0.06168 0.14243 D54 -1.73954 0.00006 -0.00218 0.07953 0.07736 -1.66218 D55 0.14163 -0.00001 0.00108 -0.05134 -0.05033 0.09131 D56 -1.66764 0.00008 0.00155 -0.06070 -0.05919 -1.72683 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.053840 0.001800 NO RMS Displacement 0.011851 0.001200 NO Predicted change in Energy=-4.133591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092970 -0.055538 0.053417 2 8 0 0.072157 -0.012381 1.013608 3 1 0 2.799928 -0.005631 2.407149 4 1 0 1.585475 -0.521258 1.571036 5 8 0 2.451082 -0.808040 1.984219 6 1 0 -1.472016 0.549848 1.474032 7 1 0 -2.721548 0.110711 2.303940 8 8 0 -2.348932 0.872051 1.828550 9 1 0 0.142346 2.778609 2.291773 10 1 0 0.604472 1.541653 1.458805 11 8 0 0.905558 2.431843 1.798852 12 1 0 -0.478002 -1.529334 1.577804 13 1 0 -0.042109 -2.688733 2.526281 14 8 0 -0.790545 -2.386093 1.984211 15 1 0 2.345406 2.136812 2.625114 16 1 0 3.890430 2.200502 2.516846 17 8 0 3.188485 1.839862 3.064644 18 1 0 -3.784834 -2.090821 2.534292 19 1 0 -2.253969 -2.000936 2.741709 20 8 0 -3.125026 -1.668258 3.090208 21 1 0 -1.380125 2.694640 4.124156 22 1 0 -1.939065 2.251707 2.753944 23 8 0 -1.567199 3.032389 3.244104 24 1 0 1.442020 -2.452074 4.398960 25 1 0 2.028373 -2.106238 3.011277 26 8 0 1.647407 -2.850518 3.549067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961386 0.000000 3 H 3.587501 3.063125 0.000000 4 H 2.178906 1.691098 1.562003 0.000000 5 O 3.139259 2.689692 0.971815 1.001120 0.000000 6 H 2.198596 1.706623 4.407808 3.241130 4.182684 7 H 3.607493 3.079755 5.523665 4.414405 5.263309 8 O 3.158228 2.703335 5.255080 4.181768 5.087934 9 H 3.611796 3.070548 3.850720 3.673038 4.276553 10 H 2.188098 1.701935 2.848415 2.287042 3.034318 11 O 3.145459 2.699148 3.146417 3.038913 3.594419 12 H 2.195869 1.709426 3.708680 2.296563 3.043842 13 H 3.614833 3.076377 3.910294 2.873929 3.169674 14 O 3.152784 2.705703 4.328622 3.048572 3.605328 15 H 4.061219 3.519041 2.200945 2.958701 3.015637 16 H 5.057559 4.662166 2.463382 3.689899 3.377387 17 O 4.716168 4.165220 1.997278 3.221086 2.953382 18 H 5.033337 4.637755 6.908203 5.677289 6.390208 19 H 4.064433 3.514476 5.443808 4.277997 4.912667 20 O 4.709402 4.156462 6.191606 5.080582 5.749449 21 H 5.128782 4.371795 5.264258 5.065096 5.614824 22 H 4.092114 3.492832 5.260598 4.637993 5.406285 23 O 4.740459 4.115001 5.385338 5.036558 5.699368 24 H 5.142671 4.391952 3.434576 3.427213 3.090636 25 H 4.086575 3.493093 2.317933 2.186919 1.708464 26 O 4.737906 4.118857 3.275006 3.056452 2.695619 6 7 8 9 10 6 H 0.000000 7 H 1.562984 0.000000 8 O 0.999239 0.971843 0.000000 9 H 2.870930 3.914041 3.171121 0.000000 10 H 2.301241 3.718098 3.050848 1.561236 0.000000 11 O 3.049635 4.335743 3.609092 0.972477 0.999362 12 H 2.306910 2.872371 3.054489 4.410551 3.258354 13 H 3.693274 3.881458 4.299703 5.475477 4.410639 14 O 3.056867 3.172543 3.615011 5.257283 4.201108 15 H 4.291405 5.466467 4.926555 2.318727 2.178381 16 H 5.706833 6.937637 6.416243 3.799079 3.514406 17 O 5.090623 6.204604 5.755655 3.279869 3.056921 18 H 3.666935 2.455683 3.367269 6.260424 5.798064 19 H 2.953804 2.206654 3.016112 5.365522 4.729319 20 O 3.203820 1.986389 2.940625 5.575648 5.184029 21 H 3.410532 3.433553 3.087106 2.383820 3.517399 22 H 2.180053 2.323499 1.711080 2.196246 2.941282 23 O 3.050446 3.279121 2.698511 1.973293 3.182097 24 H 5.104738 5.319048 5.659341 5.787006 5.029498 25 H 4.655174 5.289323 5.424929 5.285501 4.212454 26 O 5.059551 5.422820 5.726118 5.960963 4.974743 11 12 13 14 15 11 O 0.000000 12 H 4.201670 0.000000 13 H 5.258092 1.560070 0.000000 14 O 5.111128 0.998441 0.972413 0.000000 15 H 1.686094 4.744378 5.384782 5.540903 0.000000 16 H 3.078716 5.820368 6.274517 6.575110 1.550122 17 O 2.676644 5.196663 5.588805 5.904126 0.996066 18 H 6.557068 3.487875 3.790193 3.058684 7.447213 19 H 5.524593 2.175119 2.326328 1.692265 6.187795 20 O 5.892711 3.051786 3.296022 2.681104 6.679858 21 H 3.271154 5.013949 5.772711 5.544439 4.054366 22 H 3.006082 4.220697 5.297001 4.839501 4.287947 23 O 2.926421 4.977171 5.964261 5.616980 4.061242 24 H 5.558867 3.535089 2.401160 3.289333 5.002051 25 H 4.829583 2.944415 2.204862 3.013218 4.272365 26 O 5.613994 3.185713 1.981597 2.933951 5.119996 16 17 18 19 20 16 H 0.000000 17 O 0.960662 0.000000 18 H 8.793488 8.022388 0.000000 19 H 7.446898 6.669057 1.547465 0.000000 20 O 8.031978 7.222741 0.960701 0.995422 0.000000 21 H 5.532302 4.767117 5.586674 4.972242 4.811300 22 H 5.834539 5.153437 4.723628 4.264303 4.109222 23 O 5.568362 4.906206 5.627523 5.104744 4.954452 24 H 5.584222 4.821956 5.561249 4.075579 4.815092 25 H 4.718021 4.113442 5.832764 4.292111 5.172580 26 O 5.622227 4.960771 5.578185 4.073616 4.938057 21 22 23 24 25 21 H 0.000000 22 H 1.544695 0.000000 23 O 0.961022 0.993985 0.000000 24 H 5.876111 6.021907 6.361481 0.000000 25 H 5.992060 5.899022 6.275973 1.545664 0.000000 26 O 6.343930 6.287106 6.710834 0.960864 0.994136 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003758 0.005101 2.340713 2 8 0 -0.004444 0.001701 1.379333 3 1 0 2.316270 1.485451 0.039366 4 1 0 1.016263 1.251362 0.873055 5 8 0 1.601802 1.966851 0.489049 6 1 0 -1.029394 -1.262631 0.866010 7 1 0 -2.328868 -1.503447 0.031567 8 8 0 -1.610458 -1.978831 0.481428 9 1 0 1.507305 -2.278957 -0.014035 10 1 0 1.259269 -1.022724 0.879170 11 8 0 1.979398 -1.607632 0.507656 12 1 0 -1.269770 1.031719 0.869280 13 1 0 -1.509834 2.290253 -0.020820 14 8 0 -1.986465 1.616552 0.493513 15 1 0 3.047743 -0.566044 -0.277613 16 1 0 4.398657 0.182055 -0.142497 17 8 0 3.608611 0.147543 -0.687940 18 1 0 -4.387601 -0.174087 -0.125925 19 1 0 -3.036871 0.558849 -0.307533 20 8 0 -3.607429 -0.163483 -0.686431 21 1 0 0.155122 -2.918606 -1.870118 22 1 0 -0.545048 -2.896662 -0.493397 23 8 0 0.177296 -3.344439 -1.008877 24 1 0 -0.131756 2.950497 -1.872994 25 1 0 0.556836 2.898535 -0.490164 26 8 0 -0.160131 3.357904 -1.003239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6896472 0.6204938 0.3806538 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 563.9561249656 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775359562 A.U. after 8 cycles Convg = 0.9507D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000124486 0.000020744 0.000006696 2 8 -0.000267203 -0.000093778 -0.000299319 3 1 0.000003001 -0.000294287 0.000136593 4 1 0.000532455 0.000272654 0.000475371 5 8 -0.000237038 0.000039173 -0.000098706 6 1 -0.000342754 -0.000769778 0.000260483 7 1 0.000396073 -0.000047736 -0.000000655 8 8 0.000245686 0.000691098 -0.000189043 9 1 0.000190019 0.000148119 0.000136156 10 1 -0.000777993 0.000021711 -0.000011115 11 8 0.000640151 -0.000176279 -0.000601636 12 1 0.000871298 0.000322945 -0.000169174 13 1 -0.000074702 -0.000017553 0.000157631 14 8 -0.000584765 0.000093428 -0.000091189 15 1 -0.000754671 -0.000151893 0.001196584 16 1 0.000006137 -0.000040580 0.000072367 17 8 0.000418801 0.000093480 -0.000950163 18 1 0.000014081 0.000061137 0.000076057 19 1 0.000376347 0.000064433 0.000303073 20 8 -0.000249025 -0.000172400 -0.000314567 21 1 0.000048702 0.000011933 -0.000037491 22 1 -0.000174361 -0.000157471 0.000156248 23 8 -0.000099915 0.000023954 -0.000069841 24 1 -0.000088151 0.000086808 -0.000002216 25 1 -0.000041846 0.000244837 -0.000115300 26 8 0.000074160 -0.000274697 -0.000026841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196584 RMS 0.000340577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000422273 RMS 0.000098518 Search for a local minimum. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 Trust test= 1.36D+00 RLast= 4.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00265 0.00327 0.00500 0.00502 Eigenvalues --- 0.00557 0.00582 0.00616 0.00690 0.00774 Eigenvalues --- 0.00820 0.00844 0.00955 0.01729 0.02140 Eigenvalues --- 0.02278 0.03015 0.04438 0.04617 0.04777 Eigenvalues --- 0.04987 0.05606 0.06082 0.06701 0.07385 Eigenvalues --- 0.08022 0.08241 0.08785 0.08853 0.09139 Eigenvalues --- 0.09408 0.09449 0.09614 0.09757 0.10296 Eigenvalues --- 0.10361 0.10894 0.12457 0.12927 0.13712 Eigenvalues --- 0.14275 0.15416 0.15501 0.16154 0.16739 Eigenvalues --- 0.17634 0.18183 0.18741 0.19268 0.19964 Eigenvalues --- 0.20402 0.21033 0.21347 0.22416 0.23713 Eigenvalues --- 0.39443 0.43274 0.44260 0.44607 0.46626 Eigenvalues --- 0.47677 0.48603 0.49955 0.51443 0.53532 Eigenvalues --- 0.53795 0.53928 0.54536 0.55258 0.55286 Eigenvalues --- 0.55488 0.557801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18185640D-05. Quartic linear search produced a step of 0.31826. Iteration 1 RMS(Cart)= 0.00428072 RMS(Int)= 0.00015898 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00005254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81676 -0.00001 0.00002 -0.00003 -0.00001 1.81675 R2 3.19571 0.00032 -0.00524 0.00180 -0.00345 3.19226 R3 3.22505 -0.00011 -0.00113 -0.00181 -0.00292 3.22213 R4 3.21619 -0.00018 -0.00106 -0.00305 -0.00414 3.21205 R5 3.23035 -0.00042 0.00330 -0.00499 -0.00168 3.22866 R6 1.83646 -0.00027 0.00016 -0.00040 -0.00025 1.83622 R7 3.77431 -0.00007 -0.00038 -0.00099 -0.00137 3.77294 R8 1.89184 -0.00024 0.00062 -0.00024 0.00037 1.89221 R9 3.22853 -0.00012 0.00043 -0.00040 0.00004 3.22857 R10 1.88829 -0.00024 0.00027 -0.00027 0.00003 1.88832 R11 1.83652 -0.00009 0.00002 -0.00009 -0.00009 1.83643 R12 3.75373 0.00001 0.00007 -0.00011 -0.00005 3.75368 R13 3.23347 -0.00011 0.00163 0.00038 0.00206 3.23553 R14 1.83771 0.00005 -0.00008 0.00015 0.00005 1.83776 R15 3.72898 0.00009 0.00009 0.00157 0.00164 3.73062 R16 1.88852 0.00004 0.00010 0.00041 0.00047 1.88899 R17 3.18626 -0.00002 0.00128 0.00067 0.00194 3.18820 R18 1.88678 0.00020 -0.00047 0.00044 -0.00003 1.88675 R19 1.83760 -0.00005 0.00001 -0.00006 -0.00004 1.83755 R20 3.74468 -0.00009 -0.00115 -0.00003 -0.00116 3.74351 R21 3.19792 -0.00019 0.00167 -0.00065 0.00102 3.19894 R22 1.88229 0.00004 -0.00023 0.00006 -0.00018 1.88212 R23 1.81539 -0.00005 0.00001 -0.00011 -0.00009 1.81529 R24 1.81546 -0.00008 -0.00001 -0.00016 -0.00017 1.81529 R25 1.88108 -0.00001 -0.00027 -0.00007 -0.00034 1.88074 R26 1.81607 -0.00003 0.00003 -0.00004 -0.00001 1.81605 R27 1.87836 -0.00001 -0.00011 0.00000 -0.00007 1.87828 R28 1.81577 0.00005 -0.00003 0.00010 0.00007 1.81584 R29 1.87865 0.00011 -0.00008 0.00012 0.00005 1.87870 A1 1.87165 0.00016 0.00072 0.00212 0.00285 1.87450 A2 1.87951 0.00003 0.00074 0.00064 0.00142 1.88092 A3 1.87075 0.00003 -0.00132 0.00024 -0.00108 1.86967 A4 1.87211 0.00002 -0.00105 0.00006 -0.00099 1.87112 A5 2.53203 -0.00019 -0.00146 -0.00276 -0.00427 2.52776 A6 1.47932 -0.00001 -0.00004 -0.00012 -0.00011 1.47921 A7 1.48286 -0.00007 -0.00029 -0.00105 -0.00137 1.48149 A8 1.48230 -0.00006 0.00081 -0.00058 0.00019 1.48248 A9 1.48278 0.00001 0.00004 0.00001 0.00007 1.48286 A10 2.54032 -0.00005 0.00236 -0.00029 0.00206 2.54238 A11 2.92221 -0.00013 -0.00022 -0.00151 -0.00188 2.92033 A12 3.05196 0.00011 0.00030 0.00117 0.00143 3.05339 A13 1.82705 0.00006 -0.00028 0.00056 0.00024 1.82729 A14 2.04272 0.00002 0.00006 -0.00002 0.00006 2.04278 A15 1.82539 -0.00004 0.00169 -0.00010 0.00157 1.82696 A16 3.05203 0.00006 0.00002 0.00056 0.00049 3.05252 A17 2.90912 0.00027 -0.00171 0.00060 -0.00125 2.90787 A18 1.83115 -0.00019 0.00064 -0.00054 0.00004 1.83118 A19 1.81487 0.00018 0.00013 0.00140 0.00155 1.81642 A20 2.04761 -0.00001 0.00011 -0.00038 -0.00029 2.04732 A21 2.89766 -0.00010 -0.00150 -0.00044 -0.00220 2.89547 A22 3.05898 0.00004 -0.00110 -0.00048 -0.00166 3.05732 A23 1.82725 0.00009 -0.00020 0.00131 0.00095 1.82820 A24 2.07624 -0.00012 0.00196 -0.00224 -0.00020 2.07604 A25 1.84228 0.00000 0.00123 0.00065 0.00188 1.84415 A26 3.05872 0.00004 -0.00092 0.00000 -0.00095 3.05777 A27 2.89338 0.00001 -0.00054 -0.00012 -0.00071 2.89267 A28 1.82661 0.00008 0.00045 0.00171 0.00215 1.82877 A29 1.83133 0.00007 -0.00016 0.00105 0.00086 1.83219 A30 2.07933 -0.00014 0.00095 -0.00166 -0.00069 2.07864 A31 3.00883 -0.00014 -0.00102 -0.00022 -0.00140 3.00742 A32 1.53633 0.00018 -0.00049 0.00046 -0.00019 1.53614 A33 1.87686 0.00001 -0.00418 0.00316 -0.00099 1.87587 A34 1.82856 0.00004 -0.00046 0.00089 0.00046 1.82903 A35 2.99661 -0.00015 -0.00018 -0.00002 -0.00031 2.99631 A36 1.88008 0.00000 -0.00207 0.00215 0.00011 1.88019 A37 1.55378 -0.00005 -0.00024 -0.00130 -0.00168 1.55210 A38 1.82493 0.00007 -0.00033 0.00109 0.00078 1.82571 A39 2.99716 -0.00015 -0.00026 -0.00084 -0.00119 2.99597 A40 1.80093 -0.00005 -0.00474 -0.00129 -0.00603 1.79490 A41 1.55591 0.00000 -0.00030 -0.00092 -0.00135 1.55456 A42 1.82180 0.00002 -0.00035 0.00022 -0.00016 1.82164 A43 2.99250 0.00006 0.00125 0.00093 0.00213 2.99462 A44 1.81361 -0.00008 0.00294 -0.00140 0.00153 1.81514 A45 1.55719 -0.00009 -0.00091 -0.00187 -0.00279 1.55440 A46 1.82342 -0.00004 0.00025 -0.00043 -0.00016 1.82326 D1 3.13352 0.00002 0.01687 0.00153 0.01842 -3.13124 D2 -0.00370 0.00003 0.01606 0.00112 0.01721 0.01351 D3 1.27663 0.00000 0.01826 0.00133 0.01960 1.29623 D4 -1.29030 0.00002 0.01569 0.00128 0.01698 -1.27332 D5 3.13578 0.00000 0.01423 0.00169 0.01594 -3.13146 D6 -0.01019 -0.00001 0.01504 0.00212 0.01716 0.00697 D7 -1.28962 0.00001 0.01309 0.00177 0.01486 -1.27476 D8 1.27643 -0.00002 0.01531 0.00163 0.01695 1.29338 D9 3.13423 -0.00004 0.01386 0.00194 0.01577 -3.13319 D10 -1.29112 0.00013 0.01460 0.00412 0.01872 -1.27240 D11 1.26729 -0.00005 0.01284 0.00144 0.01423 1.28152 D12 -0.01415 0.00001 0.01276 0.00216 0.01489 0.00074 D13 3.12493 0.00005 0.01433 0.00289 0.01722 -3.14104 D14 1.26605 -0.00010 0.01367 0.00098 0.01464 1.28069 D15 -1.29117 0.00008 0.01512 0.00357 0.01872 -1.27245 D16 -0.00987 0.00000 0.01543 0.00267 0.01809 0.00822 D17 -0.15489 -0.00004 -0.02201 -0.00134 -0.02332 -0.17822 D18 -2.16579 -0.00005 -0.02395 -0.00158 -0.02547 -2.19126 D19 0.11441 0.00003 0.02511 0.00245 0.02760 0.14200 D20 -1.71590 -0.00007 0.02597 0.00122 0.02722 -1.68868 D21 -1.13913 -0.00001 -0.01563 -0.00162 -0.01722 -1.15634 D22 1.01857 0.00002 -0.01488 -0.00142 -0.01626 1.00231 D23 2.13494 0.00008 0.01573 0.00216 0.01784 2.15279 D24 0.12312 0.00002 0.01489 0.00154 0.01643 0.13955 D25 -1.14642 -0.00004 -0.01376 -0.00261 -0.01634 -1.16276 D26 1.01371 -0.00005 -0.01327 -0.00262 -0.01590 0.99781 D27 -0.13544 0.00001 -0.02086 -0.00151 -0.02236 -0.15780 D28 -2.13868 -0.00008 -0.02153 -0.00268 -0.02417 -2.16284 D29 -1.70176 -0.00003 0.02549 0.00190 0.02740 -1.67436 D30 0.13053 0.00003 0.02492 0.00277 0.02769 0.15822 D31 0.07676 0.00009 -0.01659 0.00363 -0.01293 0.06384 D32 2.08899 -0.00003 -0.01564 0.00373 -0.01197 2.07702 D33 0.21222 -0.00002 0.03316 -0.00049 0.03266 0.24488 D34 -1.83878 -0.00002 0.03061 -0.00102 0.02965 -1.80913 D35 1.42019 0.00000 -0.03377 0.00076 -0.03299 1.38721 D36 -0.40498 -0.00002 -0.03311 0.00081 -0.03224 -0.43722 D37 -1.04493 0.00004 -0.01804 -0.00145 -0.01954 -1.06446 D38 1.16014 -0.00006 -0.01522 -0.00301 -0.01826 1.14188 D39 2.18737 0.00009 0.03310 0.00955 0.04255 2.22993 D40 0.14425 0.00005 0.03128 0.00870 0.04001 0.18426 D41 -1.05202 0.00002 -0.01565 -0.00170 -0.01735 -1.06937 D42 1.15056 -0.00006 -0.01439 -0.00218 -0.01657 1.13398 D43 0.21849 0.00000 -0.00177 0.00049 -0.00132 0.21717 D44 -1.81978 -0.00007 -0.00245 -0.00121 -0.00365 -1.82344 D45 1.42955 -0.00005 0.00656 -0.00122 0.00533 1.43488 D46 -0.39822 0.00001 0.00638 -0.00024 0.00613 -0.39209 D47 0.45728 0.00000 0.02647 0.00233 0.02877 0.48606 D48 2.49308 0.00008 0.02748 0.00436 0.03179 2.52487 D49 -0.10162 -0.00006 -0.03364 -0.00981 -0.04348 -0.14510 D50 1.77671 0.00000 -0.03813 -0.00638 -0.04453 1.73217 D51 -0.41537 0.00002 -0.03008 -0.00355 -0.03366 -0.44904 D52 1.47072 0.00001 -0.03231 -0.00160 -0.03394 1.43678 D53 0.14243 -0.00001 0.01963 -0.00296 0.01664 0.15907 D54 -1.66218 0.00004 0.02462 -0.00139 0.02323 -1.63895 D55 0.09131 -0.00001 -0.01602 -0.00106 -0.01711 0.07420 D56 -1.72683 0.00010 -0.01884 0.00090 -0.01795 -1.74478 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.021945 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-1.392460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092147 -0.055229 0.053420 2 8 0 0.071707 -0.011536 1.013589 3 1 0 2.796139 -0.004297 2.413000 4 1 0 1.582329 -0.518382 1.574636 5 8 0 2.447285 -0.806014 1.989065 6 1 0 -1.470807 0.548710 1.476267 7 1 0 -2.719514 0.110538 2.307919 8 8 0 -2.347126 0.871470 1.831796 9 1 0 0.140885 2.781173 2.286085 10 1 0 0.602586 1.541578 1.455328 11 8 0 0.904383 2.431793 1.795411 12 1 0 -0.476155 -1.528596 1.577034 13 1 0 -0.041493 -2.689105 2.526799 14 8 0 -0.788791 -2.385038 1.983998 15 1 0 2.343600 2.138241 2.625391 16 1 0 3.888329 2.199999 2.509710 17 8 0 3.188454 1.842568 3.062153 18 1 0 -3.783261 -2.092100 2.525234 19 1 0 -2.253369 -2.000736 2.740909 20 8 0 -3.126723 -1.671129 3.086049 21 1 0 -1.368512 2.691580 4.123961 22 1 0 -1.937787 2.252904 2.756785 23 8 0 -1.564981 3.032846 3.247327 24 1 0 1.441700 -2.457732 4.401690 25 1 0 2.024954 -2.105813 3.014284 26 8 0 1.646759 -2.852920 3.550158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961381 0.000000 3 H 3.589121 3.062831 0.000000 4 H 2.179278 1.689274 1.562201 0.000000 5 O 3.139598 2.688144 0.971684 1.001315 0.000000 6 H 2.198195 1.705079 4.403421 3.235738 4.177282 7 H 3.607726 3.079141 5.517849 4.408979 5.257143 8 O 3.157760 2.701836 5.249566 4.175936 5.081837 9 H 3.610034 3.069732 3.850367 3.670284 4.274999 10 H 2.185334 1.699744 2.849305 2.284199 3.032981 11 O 3.143174 2.697120 3.145583 3.035109 3.591858 12 H 2.194352 1.708535 3.705433 2.293010 3.039473 13 H 3.615629 3.077661 3.908107 2.873230 3.166892 14 O 3.151380 2.704748 4.324777 3.045356 3.600769 15 H 4.061451 3.518656 2.200084 2.956562 3.014017 16 H 5.052762 4.657882 2.461941 3.685321 3.373987 17 O 4.716060 4.165144 1.996552 3.219693 2.952259 18 H 5.027674 4.634069 6.903624 5.671841 6.384450 19 H 4.063133 3.513763 5.439745 4.274359 4.908033 20 O 4.708407 4.156837 6.189638 5.078225 5.746422 21 H 5.123260 4.365258 5.247805 5.050779 5.599219 22 H 4.093445 3.493492 5.255778 4.633435 5.401410 23 O 4.741659 4.115410 5.379564 5.031369 5.693712 24 H 5.147890 4.397725 3.436384 3.431194 3.091947 25 H 4.087463 3.493415 2.317895 2.188251 1.708484 26 O 4.740366 4.121702 3.275493 3.058906 2.695863 6 7 8 9 10 6 H 0.000000 7 H 1.562981 0.000000 8 O 0.999255 0.971795 0.000000 9 H 2.870060 3.913394 3.169154 0.000000 10 H 2.298953 3.716334 3.048208 1.562025 0.000000 11 O 3.047849 4.333996 3.606694 0.972501 0.999611 12 H 2.305360 2.872910 3.053810 4.411077 3.256449 13 H 3.691884 3.880426 4.298450 5.478608 4.411527 14 O 3.054474 3.171831 3.613366 5.257878 4.199254 15 H 4.289148 5.463285 4.923150 2.319578 2.180867 16 H 5.702201 6.933264 6.411353 3.798830 3.513025 17 O 5.088989 6.202651 5.753212 3.281911 3.059280 18 H 3.663557 2.455686 3.365425 6.261381 5.795168 19 H 2.951507 2.205050 3.014107 5.367119 4.728338 20 O 3.203301 1.986363 2.940362 5.580339 5.185410 21 H 3.407732 3.432927 3.086179 2.379936 3.511315 22 H 2.182218 2.324287 1.712169 2.195792 2.941645 23 O 3.052287 3.279531 2.699449 1.974159 3.183315 24 H 5.106808 5.319360 5.660667 5.797761 5.037821 25 H 4.651057 5.284046 5.420109 5.287969 4.213898 26 O 5.058787 5.421215 5.724942 5.967289 4.978977 11 12 13 14 15 11 O 0.000000 12 H 4.199793 0.000000 13 H 5.258632 1.561335 0.000000 14 O 5.109233 0.998426 0.972392 0.000000 15 H 1.687123 4.742970 5.385318 5.539251 0.000000 16 H 3.076992 5.815584 6.272729 6.570722 1.550285 17 O 2.677462 5.196122 5.590637 5.903689 0.995973 18 H 6.555323 3.486197 3.789096 3.057057 7.446089 19 H 5.523828 2.176238 2.326391 1.692806 6.186808 20 O 5.894873 3.053351 3.296617 2.681437 6.681910 21 H 3.264305 5.009294 5.767467 5.539635 4.041246 22 H 3.005690 4.222312 5.298328 4.840237 4.284937 23 O 2.926959 4.978170 5.964974 5.617111 4.057601 24 H 5.566764 3.538382 2.401793 3.290229 5.009155 25 H 4.830238 2.941839 2.201834 3.009422 4.273729 26 O 5.617691 3.186505 1.980982 2.933202 5.123716 16 17 18 19 20 16 H 0.000000 17 O 0.960612 0.000000 18 H 8.790656 8.023385 0.000000 19 H 7.444466 6.669904 1.547719 0.000000 20 O 8.032978 7.226900 0.960611 0.995243 0.000000 21 H 5.521036 4.755439 5.592006 4.971280 4.816823 22 H 5.831593 5.151696 4.726356 4.265359 4.113394 23 O 5.565636 4.903692 5.630920 5.105613 4.959075 24 H 5.591068 4.830951 5.563721 4.076834 4.818728 25 H 4.718768 4.116519 5.828784 4.288336 5.170481 26 O 5.624869 4.966143 5.578031 4.073340 4.939449 21 22 23 24 25 21 H 0.000000 22 H 1.544565 0.000000 23 O 0.961015 0.993945 0.000000 24 H 5.872805 6.026337 6.365465 0.000000 25 H 5.980131 5.896443 6.272780 1.545616 0.000000 26 O 6.337396 6.288708 6.711872 0.960900 0.994164 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004518 0.003605 2.340853 2 8 0 -0.004466 0.000323 1.379478 3 1 0 2.302650 1.499984 0.034425 4 1 0 1.005705 1.254793 0.870061 5 8 0 1.584921 1.975219 0.485187 6 1 0 -1.019542 -1.268762 0.863398 7 1 0 -2.315883 -1.519246 0.026937 8 8 0 -1.594400 -1.989238 0.477442 9 1 0 1.524520 -2.270685 -0.009039 10 1 0 1.265236 -1.014580 0.882528 11 8 0 1.990372 -1.593589 0.510846 12 1 0 -1.275492 1.022335 0.870480 13 1 0 -1.526484 2.279743 -0.020416 14 8 0 -1.996406 1.601656 0.494286 15 1 0 3.051225 -0.545156 -0.277673 16 1 0 4.395271 0.214094 -0.134618 17 8 0 3.608996 0.172489 -0.684905 18 1 0 -4.385366 -0.205147 -0.117216 19 1 0 -3.040217 0.536543 -0.306703 20 8 0 -3.608875 -0.188649 -0.682515 21 1 0 0.185453 -2.907745 -1.870530 22 1 0 -0.521557 -2.900507 -0.497298 23 8 0 0.204576 -3.341531 -1.013201 24 1 0 -0.156762 2.955080 -1.874167 25 1 0 0.532624 2.900933 -0.491871 26 8 0 -0.186826 3.358910 -1.002762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6899632 0.6204745 0.3807005 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.0455669424 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775379470 A.U. after 7 cycles Convg = 0.9059D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000105519 0.000008806 0.000008205 2 8 -0.000285821 -0.000107345 -0.000394067 3 1 0.000071911 -0.000181087 0.000114560 4 1 0.000645728 0.000194639 0.000470549 5 8 -0.000362946 -0.000055964 -0.000083795 6 1 -0.000343808 -0.000709725 0.000252971 7 1 0.000320617 -0.000079939 -0.000055752 8 8 0.000210774 0.000745101 -0.000131032 9 1 0.000239865 0.000031436 0.000127370 10 1 -0.000747806 0.000122573 0.000131214 11 8 0.000627353 -0.000088260 -0.000601395 12 1 0.000939260 0.000279058 -0.000039797 13 1 -0.000022892 0.000102830 0.000081394 14 8 -0.000750529 -0.000019982 -0.000080660 15 1 -0.000654437 -0.000129227 0.001005239 16 1 -0.000024125 -0.000011794 0.000014022 17 8 0.000330013 0.000053309 -0.000740371 18 1 0.000037250 0.000013748 -0.000005392 19 1 0.000345170 -0.000077207 0.000136599 20 8 -0.000233396 -0.000012853 -0.000070331 21 1 0.000034089 0.000002984 -0.000023263 22 1 -0.000128543 -0.000180818 0.000197413 23 8 -0.000139148 0.000031613 -0.000149571 24 1 -0.000094053 0.000048769 -0.000020933 25 1 0.000048650 0.000207446 -0.000166451 26 8 0.000042343 -0.000188111 0.000023274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005239 RMS 0.000322236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385607 RMS 0.000089798 Search for a local minimum. Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 Trust test= 1.43D+00 RLast= 1.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00243 0.00320 0.00498 0.00501 Eigenvalues --- 0.00559 0.00584 0.00601 0.00685 0.00775 Eigenvalues --- 0.00818 0.00842 0.00933 0.01727 0.02196 Eigenvalues --- 0.02291 0.02943 0.03855 0.04567 0.04751 Eigenvalues --- 0.04938 0.05298 0.05761 0.06388 0.07150 Eigenvalues --- 0.07829 0.08257 0.08693 0.08790 0.08944 Eigenvalues --- 0.09182 0.09414 0.09502 0.09765 0.10274 Eigenvalues --- 0.10381 0.10800 0.12509 0.12937 0.13755 Eigenvalues --- 0.14291 0.15204 0.15466 0.16037 0.16765 Eigenvalues --- 0.17470 0.18013 0.18743 0.19038 0.19678 Eigenvalues --- 0.20309 0.20973 0.21371 0.22319 0.23711 Eigenvalues --- 0.39464 0.43208 0.44007 0.44315 0.46242 Eigenvalues --- 0.47712 0.48487 0.49901 0.51251 0.53484 Eigenvalues --- 0.53703 0.54057 0.54350 0.55247 0.55276 Eigenvalues --- 0.55475 0.557611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61550947D-05. Quartic linear search produced a step of 0.48297. Iteration 1 RMS(Cart)= 0.00337958 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81675 -0.00001 0.00000 -0.00006 -0.00006 1.81668 R2 3.19226 0.00039 -0.00166 0.00662 0.00496 3.19722 R3 3.22213 -0.00004 -0.00141 -0.00134 -0.00275 3.21938 R4 3.21205 -0.00008 -0.00200 -0.00318 -0.00519 3.20686 R5 3.22866 -0.00035 -0.00081 -0.00909 -0.00990 3.21876 R6 1.83622 -0.00015 -0.00012 -0.00020 -0.00031 1.83590 R7 3.77294 -0.00006 -0.00066 -0.00125 -0.00191 3.77103 R8 1.89221 -0.00030 0.00018 -0.00104 -0.00086 1.89135 R9 3.22857 -0.00016 0.00002 -0.00109 -0.00107 3.22749 R10 1.88832 -0.00019 0.00001 -0.00030 -0.00028 1.88804 R11 1.83643 -0.00004 -0.00004 0.00005 0.00000 1.83643 R12 3.75368 0.00003 -0.00002 -0.00027 -0.00029 3.75339 R13 3.23553 -0.00014 0.00099 -0.00131 -0.00031 3.23522 R14 1.83776 0.00000 0.00002 0.00007 0.00009 1.83785 R15 3.73062 0.00012 0.00079 0.00229 0.00307 3.73370 R16 1.88899 0.00000 0.00023 0.00039 0.00061 1.88960 R17 3.18820 -0.00005 0.00094 -0.00057 0.00037 3.18857 R18 1.88675 0.00020 -0.00001 0.00105 0.00103 1.88778 R19 1.83755 -0.00005 -0.00002 -0.00010 -0.00011 1.83744 R20 3.74351 -0.00006 -0.00056 0.00058 0.00003 3.74354 R21 3.19894 -0.00020 0.00049 -0.00296 -0.00246 3.19647 R22 1.88212 0.00001 -0.00008 0.00016 0.00007 1.88218 R23 1.81529 -0.00003 -0.00005 -0.00014 -0.00018 1.81511 R24 1.81529 -0.00003 -0.00008 -0.00012 -0.00021 1.81508 R25 1.88074 0.00007 -0.00016 0.00039 0.00023 1.88096 R26 1.81605 -0.00002 -0.00001 -0.00003 -0.00004 1.81602 R27 1.87828 -0.00006 -0.00004 -0.00001 -0.00004 1.87825 R28 1.81584 0.00002 0.00003 0.00008 0.00011 1.81595 R29 1.87870 0.00011 0.00002 0.00016 0.00018 1.87888 A1 1.87450 0.00013 0.00138 0.00267 0.00405 1.87855 A2 1.88092 0.00003 0.00068 0.00036 0.00105 1.88197 A3 1.86967 0.00004 -0.00052 0.00142 0.00090 1.87057 A4 1.87112 0.00002 -0.00048 0.00104 0.00057 1.87169 A5 2.52776 -0.00015 -0.00206 -0.00303 -0.00509 2.52267 A6 1.47921 -0.00001 -0.00005 -0.00025 -0.00029 1.47892 A7 1.48149 -0.00004 -0.00066 -0.00115 -0.00183 1.47966 A8 1.48248 -0.00006 0.00009 -0.00126 -0.00118 1.48130 A9 1.48286 -0.00001 0.00004 -0.00047 -0.00043 1.48243 A10 2.54238 -0.00005 0.00100 -0.00245 -0.00146 2.54092 A11 2.92033 -0.00014 -0.00091 -0.00204 -0.00296 2.91736 A12 3.05339 0.00010 0.00069 0.00157 0.00226 3.05566 A13 1.82729 0.00004 0.00012 0.00089 0.00100 1.82829 A14 2.04278 0.00003 0.00003 -0.00005 -0.00002 2.04276 A15 1.82696 -0.00003 0.00076 -0.00128 -0.00053 1.82643 A16 3.05252 0.00006 0.00024 0.00085 0.00108 3.05360 A17 2.90787 0.00024 -0.00060 0.00198 0.00135 2.90922 A18 1.83118 -0.00017 0.00002 -0.00100 -0.00099 1.83020 A19 1.81642 0.00014 0.00075 0.00165 0.00240 1.81882 A20 2.04732 0.00002 -0.00014 -0.00061 -0.00076 2.04656 A21 2.89547 -0.00006 -0.00106 0.00015 -0.00095 2.89452 A22 3.05732 0.00008 -0.00080 0.00086 0.00005 3.05737 A23 1.82820 0.00002 0.00046 0.00184 0.00228 1.83048 A24 2.07604 -0.00009 -0.00010 -0.00475 -0.00483 2.07121 A25 1.84415 0.00000 0.00091 0.00013 0.00103 1.84519 A26 3.05777 0.00009 -0.00046 0.00123 0.00077 3.05854 A27 2.89267 0.00007 -0.00034 0.00029 -0.00006 2.89261 A28 1.82877 -0.00002 0.00104 0.00160 0.00264 1.83141 A29 1.83219 0.00007 0.00042 0.00208 0.00249 1.83468 A30 2.07864 -0.00011 -0.00033 -0.00324 -0.00357 2.07507 A31 3.00742 -0.00015 -0.00068 -0.00001 -0.00072 3.00671 A32 1.53614 0.00019 -0.00009 0.00161 0.00149 1.53762 A33 1.87587 0.00000 -0.00048 0.00596 0.00549 1.88137 A34 1.82903 -0.00003 0.00022 0.00060 0.00083 1.82986 A35 2.99631 -0.00016 -0.00015 -0.00048 -0.00065 2.99566 A36 1.88019 -0.00002 0.00006 0.00299 0.00305 1.88324 A37 1.55210 -0.00003 -0.00081 -0.00121 -0.00204 1.55007 A38 1.82571 -0.00002 0.00038 0.00074 0.00112 1.82683 A39 2.99597 -0.00013 -0.00058 -0.00119 -0.00178 2.99419 A40 1.79490 -0.00004 -0.00291 0.00099 -0.00192 1.79298 A41 1.55456 0.00003 -0.00065 -0.00024 -0.00091 1.55364 A42 1.82164 0.00001 -0.00007 0.00037 0.00028 1.82192 A43 2.99462 0.00000 0.00103 -0.00014 0.00088 2.99550 A44 1.81514 -0.00010 0.00074 -0.00445 -0.00371 1.81142 A45 1.55440 -0.00003 -0.00135 -0.00126 -0.00261 1.55179 A46 1.82326 -0.00001 -0.00008 -0.00058 -0.00066 1.82259 D1 -3.13124 0.00003 0.00890 -0.00887 0.00003 -3.13121 D2 0.01351 0.00003 0.00831 -0.00917 -0.00086 0.01265 D3 1.29623 -0.00001 0.00947 -0.01027 -0.00081 1.29542 D4 -1.27332 0.00003 0.00820 -0.00813 0.00007 -1.27326 D5 -3.13146 0.00000 0.00770 -0.00693 0.00076 -3.13070 D6 0.00697 -0.00001 0.00829 -0.00663 0.00165 0.00862 D7 -1.27476 0.00002 0.00718 -0.00583 0.00134 -1.27342 D8 1.29338 -0.00002 0.00818 -0.00788 0.00030 1.29368 D9 -3.13319 -0.00004 0.00761 -0.00611 0.00150 -3.13170 D10 -1.27240 0.00009 0.00904 -0.00340 0.00564 -1.26676 D11 1.28152 -0.00005 0.00687 -0.00612 0.00075 1.28227 D12 0.00074 0.00003 0.00719 -0.00459 0.00260 0.00335 D13 -3.14104 0.00004 0.00832 -0.00489 0.00343 -3.13761 D14 1.28069 -0.00008 0.00707 -0.00734 -0.00026 1.28042 D15 -1.27245 0.00006 0.00904 -0.00464 0.00440 -1.26804 D16 0.00822 -0.00002 0.00874 -0.00641 0.00232 0.01054 D17 -0.17822 -0.00002 -0.01127 0.01306 0.00179 -0.17642 D18 -2.19126 -0.00003 -0.01230 0.01407 0.00178 -2.18949 D19 0.14200 0.00000 0.01333 -0.01372 -0.00038 0.14162 D20 -1.68868 -0.00002 0.01315 -0.01515 -0.00200 -1.69068 D21 -1.15634 0.00000 -0.00832 0.00794 -0.00037 -1.15672 D22 1.00231 0.00003 -0.00785 0.00768 -0.00017 1.00214 D23 2.15279 0.00006 0.00862 -0.00759 0.00102 2.15381 D24 0.13955 0.00001 0.00794 -0.00778 0.00016 0.13971 D25 -1.16276 -0.00004 -0.00789 0.00535 -0.00254 -1.16530 D26 0.99781 -0.00003 -0.00768 0.00498 -0.00271 0.99510 D27 -0.15780 0.00002 -0.01080 0.01195 0.00115 -0.15665 D28 -2.16284 -0.00004 -0.01167 0.01091 -0.00075 -2.16359 D29 -1.67436 0.00003 0.01324 -0.01360 -0.00036 -1.67472 D30 0.15822 0.00000 0.01337 -0.01302 0.00035 0.15857 D31 0.06384 0.00008 -0.00624 0.01650 0.01025 0.07409 D32 2.07702 -0.00003 -0.00578 0.01608 0.01029 2.08731 D33 0.24488 -0.00005 0.01578 -0.02282 -0.00704 0.23784 D34 -1.80913 -0.00001 0.01432 -0.02160 -0.00726 -1.81639 D35 1.38721 0.00000 -0.01593 0.02313 0.00721 1.39442 D36 -0.43722 -0.00002 -0.01557 0.02277 0.00721 -0.43001 D37 -1.06446 0.00003 -0.00944 0.00961 0.00017 -1.06430 D38 1.14188 -0.00006 -0.00882 0.00513 -0.00369 1.13820 D39 2.22993 0.00005 0.02055 -0.00847 0.01207 2.24199 D40 0.18426 0.00008 0.01933 -0.00810 0.01123 0.19549 D41 -1.06937 0.00001 -0.00838 0.00754 -0.00084 -1.07021 D42 1.13398 -0.00009 -0.00800 0.00572 -0.00228 1.13170 D43 0.21717 -0.00001 -0.00064 0.00188 0.00124 0.21841 D44 -1.82344 -0.00002 -0.00176 -0.00013 -0.00189 -1.82532 D45 1.43488 -0.00003 0.00257 -0.00595 -0.00337 1.43151 D46 -0.39209 0.00000 0.00296 -0.00482 -0.00186 -0.39395 D47 0.48606 0.00005 0.01390 -0.01481 -0.00092 0.48514 D48 2.52487 0.00001 0.01535 -0.01306 0.00229 2.52716 D49 -0.14510 -0.00005 -0.02100 0.00867 -0.01233 -0.15743 D50 1.73217 0.00000 -0.02151 0.01530 -0.00621 1.72596 D51 -0.44904 0.00003 -0.01626 0.01618 -0.00008 -0.44912 D52 1.43678 0.00000 -0.01639 0.01900 0.00260 1.43938 D53 0.15907 -0.00002 0.00804 -0.01746 -0.00942 0.14965 D54 -1.63895 0.00002 0.01122 -0.01843 -0.00721 -1.64617 D55 0.07420 -0.00002 -0.00826 0.00916 0.00089 0.07509 D56 -1.74478 0.00009 -0.00867 0.01412 0.00544 -1.73934 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.013729 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-9.256552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090071 -0.055443 0.050141 2 8 0 0.071038 -0.011622 1.010299 3 1 0 2.796775 -0.005866 2.414629 4 1 0 1.582359 -0.519327 1.576564 5 8 0 2.446631 -0.807097 1.991222 6 1 0 -1.468884 0.548432 1.476466 7 1 0 -2.716370 0.109649 2.308294 8 8 0 -2.344479 0.871434 1.833143 9 1 0 0.141410 2.779265 2.285860 10 1 0 0.600806 1.538940 1.451780 11 8 0 0.902784 2.429331 1.792194 12 1 0 -0.474512 -1.523549 1.573918 13 1 0 -0.041584 -2.685565 2.525885 14 8 0 -0.787164 -2.380337 1.981479 15 1 0 2.341597 2.136910 2.623669 16 1 0 3.886742 2.203020 2.509947 17 8 0 3.186972 1.841735 3.059842 18 1 0 -3.781516 -2.094536 2.526130 19 1 0 -2.250784 -2.000134 2.739396 20 8 0 -3.124601 -1.672129 3.085234 21 1 0 -1.364216 2.689569 4.126807 22 1 0 -1.937077 2.251453 2.760796 23 8 0 -1.563993 3.031358 3.251148 24 1 0 1.434435 -2.453804 4.402790 25 1 0 2.022437 -2.105221 3.016851 26 8 0 1.643861 -2.851695 3.553516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961346 0.000000 3 H 3.594372 3.066238 0.000000 4 H 2.184509 1.691896 1.562306 0.000000 5 O 3.144225 2.690433 0.971518 1.000859 0.000000 6 H 2.197592 1.703623 4.402640 3.234226 4.175367 7 H 3.605916 3.077197 5.515380 4.405691 5.253336 8 O 3.156775 2.700293 5.247882 4.173740 5.079093 9 H 3.610629 3.069374 3.850259 3.668807 4.273505 10 H 2.183461 1.696998 2.852329 2.283743 3.033473 11 O 3.141553 2.694701 3.147191 3.033629 3.591315 12 H 2.189974 1.703295 3.702901 2.288927 3.036531 13 H 3.614441 3.075655 3.905054 2.868970 3.163181 14 O 3.147180 2.700095 4.320919 3.040058 3.596193 15 H 4.061875 3.517753 2.200539 2.954398 3.013005 16 H 5.056284 4.659740 2.465013 3.686809 3.376952 17 O 4.716819 4.164685 1.995541 3.217066 2.950655 18 H 5.027685 4.634485 6.902817 5.670460 6.382275 19 H 4.061222 3.512095 5.436950 4.270592 4.903958 20 O 4.707396 4.156289 6.187797 5.075481 5.743149 21 H 5.125354 4.366808 5.245070 5.048075 5.595529 22 H 4.096187 3.495464 5.255918 4.633148 5.400358 23 O 4.744546 4.117579 5.379664 5.031017 5.692649 24 H 5.148301 4.396828 3.435280 3.428065 3.090605 25 H 4.091088 3.495335 2.317232 2.187042 1.707917 26 O 4.744146 4.124044 3.274907 3.058114 2.695474 6 7 8 9 10 6 H 0.000000 7 H 1.562271 0.000000 8 O 0.999107 0.971796 0.000000 9 H 2.867888 3.910788 3.166136 0.000000 10 H 2.294631 3.712162 3.043962 1.563694 0.000000 11 O 3.043398 4.329614 3.601866 0.972548 0.999934 12 H 2.300300 2.869246 3.049576 4.404591 3.248086 13 H 3.687439 3.874926 4.293653 5.473158 4.405997 14 O 3.049175 3.166809 3.608497 5.251322 4.191393 15 H 4.284752 5.458230 4.917893 2.316799 2.182028 16 H 5.699866 6.929931 6.407753 3.796021 3.515408 17 O 5.084950 6.197935 5.748324 3.279247 3.060360 18 H 3.665425 2.457727 3.367831 6.261072 5.793196 19 H 2.949839 2.203135 3.012636 5.363855 4.723830 20 O 3.203189 1.986208 2.940414 5.578596 5.182450 21 H 3.408773 3.433846 3.086653 2.379925 3.512980 22 H 2.183801 2.323656 1.712007 2.196420 2.943136 23 O 3.053434 3.279226 2.699105 1.975786 3.186124 24 H 5.099613 5.309179 5.651591 5.791227 5.034421 25 H 4.648009 5.278636 5.415865 5.284961 4.213122 26 O 5.056103 5.415879 5.720859 5.964228 4.978246 11 12 13 14 15 11 O 0.000000 12 H 4.191640 0.000000 13 H 5.252837 1.563314 0.000000 14 O 5.101437 0.998971 0.972333 0.000000 15 H 1.687319 4.736180 5.380091 5.532365 0.000000 16 H 3.077400 5.812400 6.271384 6.567483 1.550733 17 O 2.677633 5.190334 5.586155 5.897670 0.996009 18 H 6.553373 3.488411 3.786345 3.056873 7.443599 19 H 5.519270 2.177295 2.322923 1.691502 6.182110 20 O 5.891838 3.054361 3.293162 2.680195 6.678408 21 H 3.264572 5.005914 5.762324 5.535284 4.037067 22 H 3.005768 4.218816 5.293602 4.835608 4.282403 23 O 2.928476 4.974660 5.960448 5.612661 4.055540 24 H 5.562632 3.537226 2.398982 3.286889 5.006282 25 H 4.828620 2.941964 2.199552 3.006915 4.272251 26 O 5.616109 3.189088 1.980997 2.933148 5.122267 16 17 18 19 20 16 H 0.000000 17 O 0.960515 0.000000 18 H 8.790417 8.021154 0.000000 19 H 7.442336 6.665721 1.548398 0.000000 20 O 8.031603 7.223838 0.960502 0.995362 0.000000 21 H 5.515752 4.750847 5.594030 4.970334 4.817493 22 H 5.829420 5.149095 4.727012 4.263198 4.112172 23 O 5.562915 4.901374 5.631860 5.103869 4.958408 24 H 5.593091 4.829757 5.554914 4.068604 4.809550 25 H 4.721602 4.115392 5.824672 4.283509 5.165679 26 O 5.627583 4.965198 5.573467 4.068932 4.934459 21 22 23 24 25 21 H 0.000000 22 H 1.544702 0.000000 23 O 0.960994 0.993926 0.000000 24 H 5.861987 6.016866 6.356402 0.000000 25 H 5.974231 5.892701 6.269116 1.545342 0.000000 26 O 6.331097 6.284396 6.707612 0.960959 0.994260 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005892 0.002285 2.343979 2 8 0 -0.004758 -0.000288 1.382637 3 1 0 2.300843 1.504029 0.032433 4 1 0 1.004126 1.256602 0.867960 5 8 0 1.581869 1.977419 0.482793 6 1 0 -1.016548 -1.268684 0.863228 7 1 0 -2.312078 -1.519271 0.026869 8 8 0 -1.590001 -1.989492 0.476184 9 1 0 1.526334 -2.267295 -0.009302 10 1 0 1.263603 -1.012283 0.885714 11 8 0 1.989509 -1.590554 0.513516 12 1 0 -1.272254 1.017335 0.873609 13 1 0 -1.526996 2.275010 -0.019313 14 8 0 -1.994038 1.596254 0.497013 15 1 0 3.049378 -0.542069 -0.276675 16 1 0 4.395314 0.215182 -0.135954 17 8 0 3.607041 0.176009 -0.683383 18 1 0 -4.384953 -0.206703 -0.117273 19 1 0 -3.038269 0.534149 -0.304668 20 8 0 -3.607496 -0.190457 -0.681063 21 1 0 0.190695 -2.903370 -1.873576 22 1 0 -0.518812 -2.899284 -0.501466 23 8 0 0.207894 -3.339350 -1.017343 24 1 0 -0.164215 2.947863 -1.875441 25 1 0 0.527739 2.899734 -0.494511 26 8 0 -0.192273 3.356305 -1.006056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6904267 0.6209293 0.3812366 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2498760563 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775393707 A.U. after 7 cycles Convg = 0.4545D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000058614 -0.000002071 0.000007303 2 8 -0.000192541 -0.000089997 -0.000362876 3 1 0.000068460 0.000019402 0.000118303 4 1 0.000636627 0.000291149 0.000311671 5 8 -0.000373907 -0.000281800 -0.000073408 6 1 -0.000253877 -0.000631645 0.000141514 7 1 0.000201476 -0.000049587 -0.000036975 8 8 0.000073176 0.000674777 -0.000017622 9 1 0.000202278 -0.000144873 -0.000045856 10 1 -0.000820903 0.000298749 0.000254674 11 8 0.000758825 0.000010400 -0.000485677 12 1 0.001006352 0.000060717 0.000113742 13 1 0.000048288 0.000216066 -0.000023457 14 8 -0.000932790 -0.000109196 -0.000081786 15 1 -0.000605116 -0.000137706 0.000862925 16 1 -0.000021570 0.000019000 -0.000069847 17 8 0.000272227 0.000006408 -0.000552163 18 1 0.000043338 -0.000038882 -0.000092185 19 1 0.000293499 -0.000104779 0.000027983 20 8 -0.000198329 0.000090032 0.000105782 21 1 0.000015192 -0.000013164 -0.000005873 22 1 -0.000071446 -0.000193876 0.000143113 23 8 -0.000119717 0.000069535 -0.000123158 24 1 -0.000085312 -0.000008435 -0.000029201 25 1 0.000072864 0.000105568 -0.000132363 26 8 0.000041523 -0.000055789 0.000045436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006352 RMS 0.000310117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324402 RMS 0.000072639 Search for a local minimum. Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 Trust test= 1.54D+00 RLast= 4.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00203 0.00316 0.00493 0.00501 Eigenvalues --- 0.00545 0.00587 0.00596 0.00677 0.00773 Eigenvalues --- 0.00819 0.00839 0.00939 0.01671 0.01969 Eigenvalues --- 0.02278 0.02870 0.03403 0.04575 0.04738 Eigenvalues --- 0.04891 0.05126 0.05740 0.06305 0.07069 Eigenvalues --- 0.07782 0.08291 0.08743 0.08782 0.08979 Eigenvalues --- 0.09162 0.09420 0.09498 0.09791 0.10288 Eigenvalues --- 0.10522 0.10837 0.12677 0.13015 0.13839 Eigenvalues --- 0.14603 0.15045 0.15486 0.15997 0.16837 Eigenvalues --- 0.17524 0.18022 0.18769 0.18910 0.19612 Eigenvalues --- 0.20288 0.20969 0.21503 0.22354 0.23723 Eigenvalues --- 0.39480 0.42988 0.44005 0.44411 0.46075 Eigenvalues --- 0.48051 0.48632 0.49906 0.51206 0.53497 Eigenvalues --- 0.53695 0.54242 0.54733 0.55256 0.55351 Eigenvalues --- 0.55501 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19229877D-05. Quartic linear search produced a step of 0.88326. Iteration 1 RMS(Cart)= 0.00931874 RMS(Int)= 0.00085657 Iteration 2 RMS(Cart)= 0.00014418 RMS(Int)= 0.00008169 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81668 -0.00001 -0.00006 0.00001 -0.00005 1.81663 R2 3.19722 0.00032 0.00438 0.00271 0.00705 3.20427 R3 3.21938 0.00003 -0.00243 -0.00142 -0.00383 3.21555 R4 3.20686 0.00003 -0.00458 -0.00035 -0.00500 3.20186 R5 3.21876 -0.00018 -0.00875 -0.00230 -0.01107 3.20770 R6 1.83590 0.00002 -0.00028 0.00024 -0.00002 1.83588 R7 3.77103 -0.00006 -0.00169 -0.00097 -0.00264 3.76839 R8 1.89135 -0.00026 -0.00076 -0.00061 -0.00140 1.88995 R9 3.22749 -0.00013 -0.00095 -0.00455 -0.00549 3.22200 R10 1.88804 -0.00003 -0.00025 0.00041 0.00019 1.88823 R11 1.83643 -0.00001 0.00000 0.00008 0.00009 1.83652 R12 3.75339 0.00004 -0.00026 -0.00008 -0.00033 3.75305 R13 3.23522 -0.00016 -0.00027 -0.00036 -0.00057 3.23465 R14 1.83785 -0.00010 0.00008 -0.00026 -0.00020 1.83765 R15 3.73370 0.00013 0.00272 0.00068 0.00339 3.73709 R16 1.88960 -0.00007 0.00054 0.00002 0.00049 1.89010 R17 3.18857 -0.00010 0.00033 0.00120 0.00151 3.19008 R18 1.88778 0.00015 0.00091 0.00043 0.00132 1.88910 R19 1.83744 -0.00004 -0.00010 0.00008 0.00002 1.83746 R20 3.74354 -0.00001 0.00002 -0.00465 -0.00458 3.73896 R21 3.19647 -0.00017 -0.00218 0.00033 -0.00186 3.19461 R22 1.88218 -0.00001 0.00006 -0.00024 -0.00019 1.88199 R23 1.81511 0.00003 -0.00016 0.00016 0.00000 1.81511 R24 1.81508 0.00004 -0.00018 0.00015 -0.00003 1.81506 R25 1.88096 0.00011 0.00020 0.00018 0.00037 1.88133 R26 1.81602 0.00000 -0.00003 0.00004 0.00001 1.81602 R27 1.87825 -0.00005 -0.00003 -0.00011 -0.00009 1.87816 R28 1.81595 -0.00001 0.00010 -0.00007 0.00003 1.81598 R29 1.87888 0.00005 0.00016 0.00041 0.00058 1.87946 A1 1.87855 0.00006 0.00357 0.00262 0.00622 1.88476 A2 1.88197 0.00002 0.00092 0.00063 0.00159 1.88356 A3 1.87057 0.00003 0.00079 -0.00194 -0.00116 1.86941 A4 1.87169 0.00002 0.00050 -0.00200 -0.00149 1.87020 A5 2.52267 -0.00008 -0.00450 -0.00325 -0.00781 2.51486 A6 1.47892 -0.00001 -0.00026 -0.00101 -0.00125 1.47768 A7 1.47966 0.00000 -0.00161 0.00003 -0.00161 1.47805 A8 1.48130 -0.00002 -0.00105 0.00113 0.00006 1.48135 A9 1.48243 -0.00004 -0.00038 0.00032 -0.00005 1.48238 A10 2.54092 -0.00005 -0.00129 0.00394 0.00264 2.54356 A11 2.91736 -0.00009 -0.00262 -0.00280 -0.00563 2.91173 A12 3.05566 0.00005 0.00200 -0.00013 0.00186 3.05752 A13 1.82829 0.00000 0.00088 -0.00162 -0.00079 1.82751 A14 2.04276 0.00005 -0.00002 0.00153 0.00149 2.04425 A15 1.82643 -0.00002 -0.00047 0.00229 0.00179 1.82822 A16 3.05360 0.00004 0.00095 0.00021 0.00108 3.05468 A17 2.90922 0.00013 0.00120 -0.00261 -0.00158 2.90764 A18 1.83020 -0.00010 -0.00087 -0.00192 -0.00286 1.82734 A19 1.81882 0.00004 0.00212 0.00176 0.00387 1.82269 A20 2.04656 0.00006 -0.00067 0.00112 0.00049 2.04704 A21 2.89452 0.00004 -0.00083 -0.00523 -0.00637 2.88815 A22 3.05737 0.00012 0.00004 0.00066 0.00059 3.05796 A23 1.83048 -0.00009 0.00202 -0.00183 0.00005 1.83053 A24 2.07121 -0.00004 -0.00427 0.00316 -0.00097 2.07024 A25 1.84519 0.00001 0.00091 0.00283 0.00362 1.84881 A26 3.05854 0.00011 0.00068 0.00046 0.00108 3.05962 A27 2.89261 0.00012 -0.00006 0.00067 0.00057 2.89318 A28 1.83141 -0.00013 0.00234 -0.00067 0.00172 1.83313 A29 1.83468 0.00006 0.00220 0.00115 0.00322 1.83790 A30 2.07507 -0.00004 -0.00315 0.00100 -0.00214 2.07293 A31 3.00671 -0.00014 -0.00063 -0.00498 -0.00591 3.00080 A32 1.53762 0.00016 0.00131 0.00250 0.00354 1.54116 A33 1.88137 -0.00002 0.00485 -0.01563 -0.01070 1.87066 A34 1.82986 -0.00009 0.00073 -0.00172 -0.00087 1.82899 A35 2.99566 -0.00013 -0.00057 -0.00407 -0.00479 2.99087 A36 1.88324 -0.00003 0.00269 -0.01144 -0.00872 1.87452 A37 1.55007 0.00000 -0.00180 0.00032 -0.00169 1.54838 A38 1.82683 -0.00010 0.00099 -0.00209 -0.00104 1.82579 A39 2.99419 -0.00009 -0.00157 -0.00199 -0.00370 2.99049 A40 1.79298 -0.00004 -0.00170 -0.01153 -0.01321 1.77977 A41 1.55364 0.00005 -0.00081 0.00092 -0.00003 1.55361 A42 1.82192 -0.00001 0.00025 -0.00079 -0.00057 1.82136 A43 2.99550 -0.00003 0.00078 0.00028 0.00096 2.99647 A44 1.81142 -0.00010 -0.00328 0.00444 0.00113 1.81255 A45 1.55179 0.00002 -0.00231 0.00144 -0.00089 1.55090 A46 1.82259 0.00003 -0.00058 0.00094 0.00032 1.82292 D1 -3.13121 0.00002 0.00003 0.04330 0.04336 -3.08785 D2 0.01265 0.00001 -0.00076 0.04346 0.04275 0.05540 D3 1.29542 -0.00001 -0.00072 0.04565 0.04498 1.34039 D4 -1.27326 0.00004 0.00006 0.04120 0.04130 -1.23196 D5 -3.13070 0.00000 0.00068 0.03815 0.03884 -3.09186 D6 0.00862 0.00001 0.00146 0.03800 0.03946 0.04808 D7 -1.27342 0.00003 0.00119 0.03646 0.03765 -1.23577 D8 1.29368 0.00000 0.00026 0.04016 0.04042 1.33410 D9 -3.13170 -0.00002 0.00132 0.03233 0.03360 -3.09809 D10 -1.26676 0.00004 0.00498 0.03478 0.03975 -1.22701 D11 1.28227 -0.00003 0.00066 0.03134 0.03192 1.31419 D12 0.00335 0.00005 0.00230 0.03110 0.03334 0.03669 D13 -3.13761 0.00003 0.00303 0.03624 0.03924 -3.09837 D14 1.28042 -0.00003 -0.00023 0.03349 0.03320 1.31363 D15 -1.26804 0.00004 0.00389 0.03699 0.04089 -1.22715 D16 0.01054 -0.00003 0.00205 0.03747 0.03950 0.05004 D17 -0.17642 0.00000 0.00159 -0.05149 -0.04979 -0.22622 D18 -2.18949 0.00000 0.00157 -0.05403 -0.05227 -2.24176 D19 0.14162 -0.00001 -0.00034 0.05593 0.05573 0.19735 D20 -1.69068 0.00003 -0.00177 0.05773 0.05607 -1.63461 D21 -1.15672 -0.00001 -0.00033 -0.03657 -0.03679 -1.19351 D22 1.00214 0.00003 -0.00015 -0.03449 -0.03459 0.96755 D23 2.15381 0.00002 0.00090 0.03140 0.03220 2.18601 D24 0.13971 0.00000 0.00014 0.03102 0.03115 0.17086 D25 -1.16530 -0.00003 -0.00224 -0.03436 -0.03659 -1.20189 D26 0.99510 0.00001 -0.00239 -0.03314 -0.03553 0.95957 D27 -0.15665 0.00002 0.00102 -0.04848 -0.04740 -0.20405 D28 -2.16359 0.00000 -0.00066 -0.04994 -0.05050 -2.21409 D29 -1.67472 0.00008 -0.00032 0.05819 0.05793 -1.61679 D30 0.15857 -0.00002 0.00031 0.05535 0.05574 0.21431 D31 0.07409 0.00003 0.00906 -0.03888 -0.02979 0.04430 D32 2.08731 -0.00003 0.00909 -0.03946 -0.03040 2.05691 D33 0.23784 -0.00005 -0.00622 0.07531 0.06902 0.30686 D34 -1.81639 0.00002 -0.00641 0.07120 0.06490 -1.75149 D35 1.39442 -0.00001 0.00637 -0.07554 -0.06914 1.32528 D36 -0.43001 -0.00002 0.00637 -0.07447 -0.06804 -0.49805 D37 -1.06430 0.00002 0.00015 -0.04609 -0.04606 -1.11035 D38 1.13820 -0.00006 -0.00326 -0.04187 -0.04522 1.09297 D39 2.24199 -0.00001 0.01066 0.08232 0.09279 2.33478 D40 0.19549 0.00012 0.00992 0.08062 0.09055 0.28604 D41 -1.07021 0.00000 -0.00074 -0.04113 -0.04191 -1.11212 D42 1.13170 -0.00009 -0.00201 -0.03972 -0.04179 1.08992 D43 0.21841 -0.00002 0.00109 -0.00361 -0.00253 0.21588 D44 -1.82532 0.00003 -0.00167 -0.00516 -0.00671 -1.83203 D45 1.43151 0.00002 -0.00298 0.01695 0.01400 1.44551 D46 -0.39395 -0.00001 -0.00164 0.01542 0.01385 -0.38010 D47 0.48514 0.00009 -0.00081 0.06225 0.06143 0.54658 D48 2.52716 -0.00007 0.00202 0.06285 0.06482 2.59198 D49 -0.15743 -0.00004 -0.01089 -0.07962 -0.09059 -0.24802 D50 1.72596 -0.00002 -0.00549 -0.09522 -0.10077 1.62519 D51 -0.44912 0.00002 -0.00007 -0.06522 -0.06529 -0.51441 D52 1.43938 -0.00002 0.00230 -0.07712 -0.07484 1.36455 D53 0.14965 -0.00003 -0.00832 0.04392 0.03560 0.18525 D54 -1.64617 0.00000 -0.00637 0.05563 0.04927 -1.59689 D55 0.07509 -0.00004 0.00079 -0.03849 -0.03777 0.03732 D56 -1.73934 0.00006 0.00481 -0.04349 -0.03871 -1.77805 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.040372 0.001800 NO RMS Displacement 0.009389 0.001200 NO Predicted change in Energy=-2.354438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.085865 -0.056353 0.051179 2 8 0 0.068757 -0.011347 1.011293 3 1 0 2.791049 -0.004311 2.431260 4 1 0 1.582048 -0.515871 1.586235 5 8 0 2.444110 -0.804424 2.003153 6 1 0 -1.468581 0.545834 1.482010 7 1 0 -2.711362 0.109843 2.319331 8 8 0 -2.342815 0.870942 1.840390 9 1 0 0.137646 2.786965 2.269793 10 1 0 0.596453 1.538621 1.447138 11 8 0 0.900739 2.429771 1.784261 12 1 0 -0.471420 -1.519089 1.573631 13 1 0 -0.040034 -2.685733 2.523260 14 8 0 -0.785310 -2.376477 1.980694 15 1 0 2.333405 2.140955 2.629125 16 1 0 3.877140 2.197155 2.500138 17 8 0 3.180952 1.846963 3.061633 18 1 0 -3.773782 -2.090614 2.512004 19 1 0 -2.246008 -1.999692 2.743741 20 8 0 -3.123590 -1.675892 3.084534 21 1 0 -1.343878 2.689968 4.118722 22 1 0 -1.937968 2.256143 2.760853 23 8 0 -1.562240 3.035992 3.249180 24 1 0 1.436222 -2.475168 4.400743 25 1 0 2.020781 -2.107681 3.017733 26 8 0 1.644558 -2.861727 3.545967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961320 0.000000 3 H 3.603541 3.070379 0.000000 4 H 2.192285 1.695627 1.561231 0.000000 5 O 3.151369 2.693521 0.971505 1.000117 0.000000 6 H 2.196863 1.701598 4.398657 3.231783 4.171803 7 H 3.605081 3.074852 5.504732 4.400263 5.245449 8 O 3.155889 2.698428 5.241350 4.170419 5.074247 9 H 3.606852 3.069058 3.854587 3.669097 4.276557 10 H 2.180216 1.694351 2.857515 2.282911 3.035268 11 O 3.138217 2.692347 3.149068 3.029884 3.590254 12 H 2.183580 1.697439 3.697807 2.285462 3.032416 13 H 3.611187 3.074121 3.900450 2.866613 3.159241 14 O 3.140852 2.694997 4.315150 3.036748 3.591797 15 H 4.065145 3.518297 2.202443 2.951420 3.013197 16 H 5.044746 4.647357 2.455767 3.669220 3.363041 17 O 4.718581 4.164489 1.994144 3.211896 2.948418 18 H 5.009067 4.619587 6.888844 5.658779 6.369881 19 H 4.057596 3.508992 5.426889 4.265625 4.896360 20 O 4.703695 4.154530 6.180930 5.072828 5.738303 21 H 5.111883 4.353017 5.215773 5.025131 5.570930 22 H 4.097056 3.497058 5.251845 4.631879 5.398498 23 O 4.744054 4.117592 5.372481 5.026695 5.687900 24 H 5.156824 4.407805 3.437957 3.432429 3.091222 25 H 4.092956 3.497258 2.315475 2.185300 1.705010 26 O 4.744806 4.127031 3.274421 3.057368 2.692964 6 7 8 9 10 6 H 0.000000 7 H 1.560672 0.000000 8 O 0.999207 0.971845 0.000000 9 H 2.867619 3.909767 3.163576 0.000000 10 H 2.291551 3.707258 3.039693 1.563850 0.000000 11 O 3.042081 4.326157 3.599130 0.972440 1.000195 12 H 2.294914 2.868245 3.047216 4.404282 3.241287 13 H 3.683473 3.872057 4.291741 5.481445 4.405488 14 O 3.042277 3.163249 3.604336 5.253243 4.185922 15 H 4.279648 5.447115 4.909385 2.316852 2.185613 16 H 5.686843 6.913604 6.393899 3.792723 3.507904 17 O 5.079991 6.187726 5.740736 3.282122 3.062892 18 H 3.650437 2.451096 3.357014 6.256893 5.779640 19 H 2.945515 2.201549 3.010972 5.368288 4.720214 20 O 3.200501 1.986031 2.940046 5.587178 5.181976 21 H 3.400752 3.429994 3.081806 2.371258 3.496834 22 H 2.186532 2.323722 1.711706 2.197973 2.943463 23 O 3.054922 3.278329 2.698412 1.977581 3.185817 24 H 5.107185 5.311969 5.659768 5.823855 5.053662 25 H 4.644915 5.272415 5.412883 5.297468 4.217938 26 O 5.055989 5.413770 5.721971 5.983905 4.986649 11 12 13 14 15 11 O 0.000000 12 H 4.185771 0.000000 13 H 5.253527 1.564911 0.000000 14 O 5.097192 0.999671 0.972344 0.000000 15 H 1.688117 4.730437 5.379715 5.527571 0.000000 16 H 3.070106 5.794727 6.259983 6.551822 1.550134 17 O 2.677819 5.185005 5.586584 5.893819 0.995907 18 H 6.543289 3.480342 3.780895 3.048766 7.430856 19 H 5.517495 2.179288 2.320686 1.690517 6.174878 20 O 5.894269 3.056374 3.292890 2.678962 6.674917 21 H 3.248957 4.995481 5.757053 5.527389 4.005337 22 H 3.007015 4.220501 5.299126 4.837193 4.274956 23 O 2.929122 4.974546 5.965082 5.613154 4.044948 24 H 5.584903 3.541997 2.397626 3.286575 5.025152 25 H 4.833675 2.939888 2.196726 3.003639 4.277810 26 O 5.626439 3.189067 1.978573 2.930836 5.132440 16 17 18 19 20 16 H 0.000000 17 O 0.960515 0.000000 18 H 8.770502 8.010925 0.000000 19 H 7.427369 6.659557 1.547922 0.000000 20 O 8.021985 7.222069 0.960486 0.995559 0.000000 21 H 5.488325 4.722518 5.598208 4.969640 4.826764 22 H 5.821248 5.144048 4.725086 4.267003 4.119632 23 O 5.554418 4.893550 5.631734 5.106967 4.966565 24 H 5.603658 4.849547 5.555120 4.065778 4.812810 25 H 4.716523 4.121545 5.816616 4.276941 5.162893 26 O 5.627652 4.976630 5.569749 4.064870 4.935014 21 22 23 24 25 21 H 0.000000 22 H 1.544330 0.000000 23 O 0.960999 0.993880 0.000000 24 H 5.872573 6.038187 6.378852 0.000000 25 H 5.962427 5.897511 6.272876 1.545791 0.000000 26 O 6.330885 6.296307 6.719726 0.960975 0.994565 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010134 -0.000460 2.343153 2 8 0 -0.006519 -0.002306 1.381842 3 1 0 2.274884 1.534151 0.017390 4 1 0 0.987376 1.268303 0.859466 5 8 0 1.552338 1.997288 0.472642 6 1 0 -0.999051 -1.280917 0.856990 7 1 0 -2.285206 -1.549298 0.014686 8 8 0 -1.559600 -2.010679 0.467571 9 1 0 1.560581 -2.253654 0.005343 10 1 0 1.274512 -0.996271 0.890092 11 8 0 2.011205 -1.563193 0.520941 12 1 0 -1.281810 0.996444 0.874466 13 1 0 -1.558459 2.253829 -0.015138 14 8 0 -2.013238 1.564861 0.498623 15 1 0 3.052546 -0.504570 -0.281969 16 1 0 4.380829 0.278935 -0.124811 17 8 0 3.602261 0.221845 -0.684419 18 1 0 -4.372466 -0.269788 -0.103940 19 1 0 -3.041174 0.492910 -0.308915 20 8 0 -3.605128 -0.238398 -0.680777 21 1 0 0.250935 -2.888257 -1.866814 22 1 0 -0.474379 -2.910174 -0.503584 23 8 0 0.260960 -3.337870 -1.017540 24 1 0 -0.216567 2.965677 -1.870187 25 1 0 0.483091 2.909085 -0.492964 26 8 0 -0.245469 3.362709 -0.995543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6900725 0.6219199 0.3811837 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.4324363959 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775422320 A.U. after 8 cycles Convg = 0.5721D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005990 -0.000017505 0.000009305 2 8 -0.000065983 -0.000038479 -0.000344770 3 1 0.000157323 0.000149598 0.000056388 4 1 0.000382149 0.000212852 0.000038121 5 8 -0.000273590 -0.000208863 0.000058418 6 1 -0.000200914 -0.000303844 0.000030902 7 1 -0.000078087 0.000005979 -0.000061385 8 8 0.000099843 0.000361218 0.000045977 9 1 0.000178078 -0.000210909 0.000078393 10 1 -0.000660497 0.000323143 0.000279578 11 8 0.000654495 0.000137657 -0.000462749 12 1 0.000893998 -0.000191534 0.000285249 13 1 0.000087579 0.000269006 -0.000134630 14 8 -0.000904724 -0.000112211 -0.000038314 15 1 -0.000460748 -0.000222967 0.000511159 16 1 -0.000032624 0.000054511 -0.000075170 17 8 0.000209605 -0.000010076 -0.000286432 18 1 0.000027970 -0.000054120 -0.000101909 19 1 0.000096178 -0.000114615 -0.000183280 20 8 -0.000048569 0.000126527 0.000282348 21 1 -0.000017695 -0.000006048 0.000019396 22 1 0.000064930 -0.000271497 0.000202891 23 8 -0.000175135 0.000187363 -0.000185452 24 1 -0.000086506 -0.000038327 -0.000035450 25 1 0.000060994 -0.000110436 -0.000103423 26 8 0.000085940 0.000083579 0.000114837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904724 RMS 0.000255666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205369 RMS 0.000059097 Search for a local minimum. Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 Trust test= 1.22D+00 RLast= 3.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00192 0.00315 0.00492 0.00501 Eigenvalues --- 0.00537 0.00586 0.00598 0.00678 0.00774 Eigenvalues --- 0.00820 0.00838 0.00944 0.01640 0.01952 Eigenvalues --- 0.02278 0.02844 0.03483 0.04576 0.04719 Eigenvalues --- 0.04860 0.05119 0.05739 0.06283 0.07052 Eigenvalues --- 0.07795 0.08311 0.08756 0.08782 0.09040 Eigenvalues --- 0.09200 0.09419 0.09505 0.09799 0.10309 Eigenvalues --- 0.10575 0.10866 0.12685 0.13044 0.13837 Eigenvalues --- 0.14874 0.15016 0.15496 0.16018 0.16869 Eigenvalues --- 0.17525 0.17957 0.18793 0.18908 0.19486 Eigenvalues --- 0.20287 0.20828 0.21653 0.22431 0.23769 Eigenvalues --- 0.39472 0.42936 0.44048 0.44419 0.46079 Eigenvalues --- 0.48052 0.48687 0.49923 0.51229 0.53501 Eigenvalues --- 0.53711 0.54214 0.54781 0.55256 0.55383 Eigenvalues --- 0.55537 0.557591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.82608598D-06. Quartic linear search produced a step of 0.20573. Iteration 1 RMS(Cart)= 0.00328956 RMS(Int)= 0.00006356 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81663 -0.00001 -0.00001 -0.00005 -0.00006 1.81657 R2 3.20427 0.00021 0.00145 0.00355 0.00500 3.20927 R3 3.21555 0.00013 -0.00079 0.00117 0.00038 3.21594 R4 3.20186 0.00013 -0.00103 -0.00006 -0.00110 3.20076 R5 3.20770 0.00004 -0.00228 -0.00172 -0.00401 3.20369 R6 1.83588 0.00012 0.00000 -0.00006 -0.00006 1.83582 R7 3.76839 -0.00008 -0.00054 -0.00276 -0.00329 3.76509 R8 1.88995 -0.00008 -0.00029 -0.00047 -0.00076 1.88918 R9 3.22200 -0.00002 -0.00113 -0.00002 -0.00115 3.22085 R10 1.88823 0.00005 0.00004 -0.00030 -0.00025 1.88797 R11 1.83652 0.00004 0.00002 -0.00003 -0.00001 1.83651 R12 3.75305 0.00005 -0.00007 -0.00100 -0.00107 3.75199 R13 3.23465 -0.00010 -0.00012 -0.00061 -0.00071 3.23394 R14 1.83765 -0.00004 -0.00004 0.00003 -0.00002 1.83763 R15 3.73709 0.00014 0.00070 0.00283 0.00353 3.74062 R16 1.89010 -0.00005 0.00010 0.00017 0.00025 1.89034 R17 3.19008 -0.00009 0.00031 -0.00056 -0.00026 3.18982 R18 1.88910 0.00005 0.00027 0.00032 0.00058 1.88969 R19 1.83746 -0.00002 0.00000 -0.00003 -0.00002 1.83745 R20 3.73896 0.00007 -0.00094 0.00148 0.00055 3.73952 R21 3.19461 -0.00009 -0.00038 -0.00145 -0.00184 3.19278 R22 1.88199 0.00001 -0.00004 0.00014 0.00009 1.88208 R23 1.81511 0.00004 0.00000 -0.00005 -0.00005 1.81507 R24 1.81506 0.00007 -0.00001 -0.00001 -0.00001 1.81504 R25 1.88133 0.00010 0.00008 0.00024 0.00031 1.88164 R26 1.81602 0.00002 0.00000 0.00000 0.00000 1.81603 R27 1.87816 0.00000 -0.00002 -0.00004 -0.00005 1.87811 R28 1.81598 -0.00003 0.00001 0.00001 0.00001 1.81599 R29 1.87946 -0.00002 0.00012 0.00001 0.00013 1.87959 A1 1.88476 -0.00001 0.00128 0.00201 0.00329 1.88806 A2 1.88356 0.00002 0.00033 0.00109 0.00142 1.88499 A3 1.86941 0.00003 -0.00024 0.00063 0.00039 1.86980 A4 1.87020 0.00002 -0.00031 0.00016 -0.00014 1.87006 A5 2.51486 -0.00002 -0.00161 -0.00310 -0.00472 2.51014 A6 1.47768 -0.00003 -0.00026 -0.00014 -0.00039 1.47728 A7 1.47805 0.00005 -0.00033 -0.00040 -0.00074 1.47732 A8 1.48135 0.00002 0.00001 -0.00061 -0.00061 1.48075 A9 1.48238 -0.00008 -0.00001 -0.00105 -0.00106 1.48131 A10 2.54356 -0.00005 0.00054 -0.00078 -0.00024 2.54332 A11 2.91173 -0.00007 -0.00116 -0.00159 -0.00280 2.90893 A12 3.05752 -0.00004 0.00038 0.00094 0.00132 3.05884 A13 1.82751 0.00003 -0.00016 0.00059 0.00042 1.82792 A14 2.04425 0.00004 0.00031 0.00035 0.00065 2.04491 A15 1.82822 -0.00003 0.00037 -0.00057 -0.00021 1.82801 A16 3.05468 -0.00002 0.00022 0.00068 0.00089 3.05557 A17 2.90764 -0.00002 -0.00033 0.00033 -0.00004 2.90760 A18 1.82734 0.00004 -0.00059 0.00013 -0.00047 1.82687 A19 1.82269 -0.00003 0.00080 0.00117 0.00196 1.82465 A20 2.04704 0.00004 0.00010 0.00015 0.00026 2.04730 A21 2.88815 0.00007 -0.00131 0.00124 -0.00014 2.88801 A22 3.05796 0.00009 0.00012 0.00020 0.00029 3.05825 A23 1.83053 -0.00012 0.00001 0.00040 0.00038 1.83092 A24 2.07024 0.00000 -0.00020 -0.00320 -0.00336 2.06687 A25 1.84881 0.00000 0.00075 -0.00066 0.00005 1.84886 A26 3.05962 0.00012 0.00022 0.00116 0.00137 3.06100 A27 2.89318 0.00014 0.00012 0.00098 0.00109 2.89427 A28 1.83313 -0.00019 0.00035 -0.00050 -0.00013 1.83300 A29 1.83790 0.00003 0.00066 0.00067 0.00130 1.83920 A30 2.07293 0.00002 -0.00044 -0.00246 -0.00289 2.07004 A31 3.00080 -0.00004 -0.00122 0.00015 -0.00115 2.99965 A32 1.54116 0.00007 0.00073 0.00138 0.00203 1.54319 A33 1.87066 0.00002 -0.00220 0.00765 0.00546 1.87613 A34 1.82899 -0.00010 -0.00018 -0.00030 -0.00045 1.82854 A35 2.99087 0.00000 -0.00099 0.00048 -0.00054 2.99032 A36 1.87452 -0.00001 -0.00179 0.00465 0.00286 1.87738 A37 1.54838 -0.00002 -0.00035 -0.00071 -0.00110 1.54728 A38 1.82579 -0.00010 -0.00021 -0.00025 -0.00045 1.82534 A39 2.99049 0.00003 -0.00076 -0.00018 -0.00097 2.98952 A40 1.77977 0.00001 -0.00272 -0.00046 -0.00317 1.77660 A41 1.55361 0.00001 -0.00001 -0.00029 -0.00033 1.55329 A42 1.82136 -0.00002 -0.00012 0.00013 0.00001 1.82137 A43 2.99647 -0.00003 0.00020 0.00057 0.00074 2.99721 A44 1.81255 -0.00010 0.00023 -0.00236 -0.00214 1.81041 A45 1.55090 0.00005 -0.00018 -0.00089 -0.00108 1.54982 A46 1.82292 0.00005 0.00007 0.00001 0.00006 1.82298 D1 -3.08785 0.00001 0.00892 -0.00049 0.00844 -3.07940 D2 0.05540 -0.00001 0.00879 -0.00135 0.00745 0.06286 D3 1.34039 -0.00001 0.00925 -0.00110 0.00817 1.34856 D4 -1.23196 0.00005 0.00850 -0.00044 0.00806 -1.22390 D5 -3.09186 0.00000 0.00799 -0.00025 0.00775 -3.08411 D6 0.04808 0.00002 0.00812 0.00062 0.00874 0.05682 D7 -1.23577 0.00003 0.00774 0.00022 0.00797 -1.22780 D8 1.33410 0.00000 0.00831 -0.00009 0.00822 1.34232 D9 -3.09809 0.00001 0.00691 0.00017 0.00707 -3.09102 D10 -1.22701 -0.00001 0.00818 0.00223 0.01041 -1.21660 D11 1.31419 -0.00002 0.00657 -0.00078 0.00576 1.31995 D12 0.03669 0.00007 0.00686 0.00171 0.00856 0.04525 D13 -3.09837 0.00002 0.00807 0.00133 0.00939 -3.08897 D14 1.31363 0.00001 0.00683 -0.00066 0.00616 1.31979 D15 -1.22715 0.00002 0.00841 0.00215 0.01057 -1.21659 D16 0.05004 -0.00004 0.00813 -0.00021 0.00791 0.05795 D17 -0.22622 0.00004 -0.01024 0.00457 -0.00565 -0.23186 D18 -2.24176 0.00003 -0.01075 0.00468 -0.00602 -2.24778 D19 0.19735 -0.00002 0.01147 -0.00480 0.00670 0.20405 D20 -1.63461 0.00006 0.01154 -0.00532 0.00624 -1.62837 D21 -1.19351 -0.00002 -0.00757 0.00113 -0.00640 -1.19991 D22 0.96755 0.00003 -0.00712 0.00155 -0.00556 0.96200 D23 2.18601 0.00001 0.00662 -0.00451 0.00209 2.18810 D24 0.17086 -0.00003 0.00641 -0.00503 0.00137 0.17223 D25 -1.20189 -0.00002 -0.00753 0.00008 -0.00744 -1.20933 D26 0.95957 0.00003 -0.00731 0.00089 -0.00642 0.95316 D27 -0.20405 0.00003 -0.00975 0.00398 -0.00576 -0.20981 D28 -2.21409 0.00001 -0.01039 0.00234 -0.00802 -2.22211 D29 -1.61679 0.00007 0.01192 -0.00553 0.00640 -1.61039 D30 0.21431 -0.00004 0.01147 -0.00574 0.00575 0.22006 D31 0.04430 -0.00003 -0.00613 0.01073 0.00461 0.04892 D32 2.05691 0.00003 -0.00625 0.01179 0.00553 2.06244 D33 0.30686 -0.00006 0.01420 -0.01234 0.00184 0.30870 D34 -1.75149 0.00004 0.01335 -0.00991 0.00347 -1.74802 D35 1.32528 0.00001 -0.01422 0.01465 0.00043 1.32571 D36 -0.49805 0.00002 -0.01400 0.01459 0.00061 -0.49744 D37 -1.11035 0.00002 -0.00947 0.00103 -0.00847 -1.11882 D38 1.09297 -0.00004 -0.00930 -0.00285 -0.01217 1.08080 D39 2.33478 -0.00004 0.01909 0.00715 0.02620 2.36098 D40 0.28604 0.00011 0.01863 0.00907 0.02770 0.31374 D41 -1.11212 -0.00001 -0.00862 -0.00030 -0.00893 -1.12105 D42 1.08992 -0.00007 -0.00860 -0.00307 -0.01168 1.07824 D43 0.21588 -0.00002 -0.00052 0.00186 0.00134 0.21721 D44 -1.83203 0.00007 -0.00138 0.00282 0.00147 -1.83057 D45 1.44551 0.00004 0.00288 -0.00284 0.00005 1.44557 D46 -0.38010 -0.00002 0.00285 -0.00252 0.00035 -0.37976 D47 0.54658 0.00009 0.01264 -0.00134 0.01129 0.55787 D48 2.59198 -0.00012 0.01334 -0.00293 0.01040 2.60237 D49 -0.24802 -0.00005 -0.01864 -0.00793 -0.02658 -0.27460 D50 1.62519 -0.00001 -0.02073 0.00034 -0.02041 1.60479 D51 -0.51441 0.00001 -0.01343 0.00363 -0.00980 -0.52421 D52 1.36455 -0.00002 -0.01540 0.00824 -0.00716 1.35739 D53 0.18525 -0.00003 0.00732 -0.01309 -0.00577 0.17948 D54 -1.59689 -0.00003 0.01014 -0.01255 -0.00241 -1.59930 D55 0.03732 -0.00005 -0.00777 0.00480 -0.00298 0.03434 D56 -1.77805 0.00004 -0.00796 0.00747 -0.00050 -1.77854 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008902 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-4.806578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.084827 -0.056744 0.048716 2 8 0 0.068750 -0.011432 1.008800 3 1 0 2.790842 -0.005279 2.435692 4 1 0 1.583186 -0.516038 1.588443 5 8 0 2.444337 -0.804771 2.006149 6 1 0 -1.467819 0.545201 1.483396 7 1 0 -2.708719 0.109554 2.322955 8 8 0 -2.341293 0.870565 1.843020 9 1 0 0.137932 2.787766 2.266043 10 1 0 0.595874 1.538262 1.444044 11 8 0 0.900648 2.429583 1.780665 12 1 0 -0.470719 -1.516997 1.571256 13 1 0 -0.040359 -2.685021 2.519922 14 8 0 -0.785404 -2.374791 1.977611 15 1 0 2.329890 2.139839 2.630718 16 1 0 3.873404 2.200647 2.504196 17 8 0 3.177534 1.845795 3.063113 18 1 0 -3.771014 -2.092647 2.516673 19 1 0 -2.243018 -1.998927 2.744848 20 8 0 -3.120441 -1.676010 3.087364 21 1 0 -1.340736 2.694360 4.116453 22 1 0 -1.938287 2.257400 2.761125 23 8 0 -1.562821 3.038747 3.247200 24 1 0 1.432875 -2.479878 4.398627 25 1 0 2.019759 -2.109521 3.017260 26 8 0 1.643511 -2.864891 3.543709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961288 0.000000 3 H 3.608715 3.073409 0.000000 4 H 2.196995 1.698272 1.561134 0.000000 5 O 3.155690 2.695831 0.971474 0.999714 0.000000 6 H 2.198034 1.701801 4.398419 3.232011 4.171410 7 H 3.606066 3.075056 5.501914 4.399013 5.243123 8 O 3.156816 2.698546 5.239959 4.170013 5.073028 9 H 3.607020 3.069358 3.855880 3.669199 4.277075 10 H 2.179943 1.693768 2.860729 2.283809 3.036871 11 O 3.137998 2.691911 3.151261 3.029767 3.590942 12 H 2.181536 1.695320 3.697340 2.284894 3.032152 13 H 3.609761 3.073023 3.899207 2.864968 3.158008 14 O 3.138675 2.693257 4.314390 3.035891 3.591240 15 H 4.065959 3.517292 2.202735 2.949167 3.012294 16 H 5.047625 4.648107 2.458199 3.669343 3.364940 17 O 4.719224 4.163416 1.992401 3.208559 2.946226 18 H 5.010311 4.620489 6.886335 5.658159 6.367876 19 H 4.057100 3.508314 5.423094 4.263340 4.893156 20 O 4.704163 4.154778 6.177320 5.071134 5.735401 21 H 5.113441 4.354936 5.213726 5.024620 5.569926 22 H 4.099441 3.499491 5.252645 4.633348 5.399470 23 O 4.746273 4.120200 5.373920 5.028452 5.689477 24 H 5.158541 4.409647 3.438143 3.431676 3.090791 25 H 4.095132 3.498903 2.315302 2.184331 1.704401 26 O 4.746595 4.128906 3.274363 3.056766 2.692491 6 7 8 9 10 6 H 0.000000 7 H 1.560281 0.000000 8 O 0.999073 0.971841 0.000000 9 H 2.867067 3.908897 3.162462 0.000000 10 H 2.290535 3.705944 3.038413 1.564178 0.000000 11 O 3.041201 4.324828 3.597861 0.972431 1.000327 12 H 2.292289 2.866943 3.045219 4.402746 3.238582 13 H 3.680538 3.868926 4.288902 5.481573 4.404365 14 O 3.039126 3.160755 3.601560 5.252403 4.183851 15 H 4.275724 5.440988 4.904231 2.314623 2.185613 16 H 5.684295 6.908680 6.389737 3.788823 3.507832 17 O 5.076057 6.181451 5.735604 3.280520 3.062830 18 H 3.651110 2.452690 3.358353 6.257883 5.779597 19 H 2.943599 2.200128 3.009474 5.367551 4.718379 20 O 3.199632 1.985466 2.939474 5.587204 5.181027 21 H 3.401179 3.430631 3.081532 2.370485 3.496969 22 H 2.187592 2.323532 1.711328 2.199336 2.945137 23 O 3.055782 3.278335 2.697917 1.979449 3.187913 24 H 5.105263 5.307200 5.656938 5.828625 5.057231 25 H 4.643650 5.269236 5.410963 5.299907 4.220045 26 O 5.055096 5.411050 5.720545 5.987631 4.989378 11 12 13 14 15 11 O 0.000000 12 H 4.183300 0.000000 13 H 5.252730 1.565074 0.000000 14 O 5.095445 0.999980 0.972335 0.000000 15 H 1.687980 4.726344 5.376768 5.523902 0.000000 16 H 3.068092 5.793329 6.259996 6.551062 1.549884 17 O 2.677628 5.181096 5.583743 5.890376 0.995955 18 H 6.543447 3.480967 3.777393 3.046975 7.426168 19 H 5.515793 2.179591 2.317978 1.689545 6.168784 20 O 5.893429 3.056942 3.290440 2.678104 6.668983 21 H 3.248047 4.997048 5.760002 5.529857 3.998550 22 H 3.008404 4.220856 5.299796 4.837378 4.271787 23 O 2.930952 4.975569 5.967272 5.614501 4.042436 24 H 5.589258 3.541870 2.396255 3.285289 5.027119 25 H 4.835808 2.940152 2.196049 3.003361 4.278160 26 O 5.629532 3.190197 1.978866 2.931295 5.133419 16 17 18 19 20 16 H 0.000000 17 O 0.960491 0.000000 18 H 8.767534 8.005763 0.000000 19 H 7.423271 6.653237 1.547779 0.000000 20 O 8.017632 7.215828 0.960480 0.995723 0.000000 21 H 5.479999 4.716392 5.601873 4.972157 4.829751 22 H 5.817645 5.141229 4.726686 4.267252 4.120150 23 O 5.550406 4.891624 5.633915 5.108148 4.967963 24 H 5.608241 4.851689 5.547266 4.059371 4.806069 25 H 4.719829 4.121537 5.812394 4.272904 5.158924 26 O 5.631402 4.977425 5.564912 4.061180 4.931219 21 22 23 24 25 21 H 0.000000 22 H 1.544316 0.000000 23 O 0.961001 0.993855 0.000000 24 H 5.877523 6.040526 6.383980 0.000000 25 H 5.964765 5.899299 6.276337 1.545889 0.000000 26 O 6.335537 6.299173 6.724688 0.960982 0.994634 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010676 -0.000885 2.345337 2 8 0 -0.006209 -0.002415 1.384061 3 1 0 2.266239 1.546781 0.012268 4 1 0 0.981869 1.274236 0.856811 5 8 0 1.542106 2.005824 0.469073 6 1 0 -0.991889 -1.285094 0.855578 7 1 0 -2.275053 -1.559297 0.011315 8 8 0 -1.547958 -2.017495 0.465036 9 1 0 1.573003 -2.246268 0.008499 10 1 0 1.279234 -0.989847 0.892671 11 8 0 2.019288 -1.552849 0.523885 12 1 0 -1.284974 0.988283 0.876728 13 1 0 -1.569913 2.244757 -0.011833 14 8 0 -2.020292 1.552769 0.501731 15 1 0 3.051563 -0.489703 -0.284448 16 1 0 4.378117 0.296816 -0.130222 17 8 0 3.597482 0.239637 -0.686894 18 1 0 -4.369793 -0.289043 -0.107882 19 1 0 -3.040769 0.478153 -0.309681 20 8 0 -3.601360 -0.255164 -0.683107 21 1 0 0.270641 -2.889038 -1.864973 22 1 0 -0.458913 -2.913849 -0.504074 23 8 0 0.279148 -3.339236 -1.015990 24 1 0 -0.237592 2.966470 -1.868197 25 1 0 0.466124 2.912463 -0.492827 26 8 0 -0.265607 3.363312 -0.993429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6896291 0.6225012 0.3813210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.4813595382 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775430040 A.U. after 7 cycles Convg = 0.5403D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033514 -0.000023153 0.000004004 2 8 -0.000019360 -0.000008000 -0.000211269 3 1 0.000165144 0.000240978 0.000010987 4 1 0.000305768 0.000263023 -0.000100927 5 8 -0.000259130 -0.000304611 0.000105467 6 1 -0.000130978 -0.000249965 -0.000055264 7 1 -0.000158539 0.000003078 -0.000069497 8 8 0.000054195 0.000315351 0.000101482 9 1 0.000140062 -0.000236605 0.000014737 10 1 -0.000644511 0.000348848 0.000275817 11 8 0.000624723 0.000147540 -0.000367442 12 1 0.000824677 -0.000274035 0.000263268 13 1 0.000090256 0.000222558 -0.000154334 14 8 -0.000819281 -0.000063738 0.000006419 15 1 -0.000411834 -0.000254732 0.000413947 16 1 -0.000005554 0.000028447 -0.000090350 17 8 0.000162345 0.000036124 -0.000187473 18 1 0.000001382 -0.000029739 -0.000104472 19 1 0.000033655 -0.000090289 -0.000202453 20 8 0.000016811 0.000088268 0.000301675 21 1 -0.000036891 -0.000002551 0.000028285 22 1 0.000096352 -0.000284729 0.000159334 23 8 -0.000131763 0.000207297 -0.000149726 24 1 -0.000074183 -0.000040201 -0.000036653 25 1 0.000074631 -0.000159369 -0.000056735 26 8 0.000068508 0.000120206 0.000101174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824677 RMS 0.000238326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182676 RMS 0.000058282 Search for a local minimum. Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 Trust test= 1.61D+00 RLast= 7.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00126 0.00313 0.00485 0.00501 Eigenvalues --- 0.00518 0.00581 0.00603 0.00679 0.00774 Eigenvalues --- 0.00822 0.00835 0.00953 0.01617 0.01945 Eigenvalues --- 0.02280 0.02896 0.04004 0.04651 0.04717 Eigenvalues --- 0.04850 0.05053 0.05741 0.06231 0.06876 Eigenvalues --- 0.07631 0.08298 0.08425 0.08790 0.08872 Eigenvalues --- 0.09173 0.09423 0.09499 0.09796 0.10317 Eigenvalues --- 0.10469 0.10870 0.12418 0.12815 0.13712 Eigenvalues --- 0.14386 0.15100 0.15525 0.16121 0.16716 Eigenvalues --- 0.17526 0.17685 0.18684 0.18994 0.19482 Eigenvalues --- 0.20281 0.20788 0.21538 0.22419 0.23752 Eigenvalues --- 0.39399 0.42936 0.44342 0.44437 0.46207 Eigenvalues --- 0.47992 0.48703 0.49919 0.51270 0.53517 Eigenvalues --- 0.53726 0.54200 0.54785 0.55259 0.55355 Eigenvalues --- 0.55514 0.557631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.30897382D-06. Quartic linear search produced a step of 0.40226. Iteration 1 RMS(Cart)= 0.00335741 RMS(Int)= 0.00005388 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81657 0.00000 -0.00002 -0.00002 -0.00005 1.81652 R2 3.20927 0.00013 0.00201 0.00397 0.00597 3.21524 R3 3.21594 0.00013 0.00015 0.00208 0.00224 3.21818 R4 3.20076 0.00014 -0.00044 0.00148 0.00103 3.20179 R5 3.20369 0.00010 -0.00161 -0.00049 -0.00210 3.20159 R6 1.83582 0.00018 -0.00002 0.00009 0.00007 1.83589 R7 3.76509 -0.00008 -0.00133 -0.00043 -0.00175 3.76334 R8 1.88918 -0.00002 -0.00031 -0.00043 -0.00073 1.88845 R9 3.22085 0.00002 -0.00046 0.00156 0.00110 3.22195 R10 1.88797 0.00012 -0.00010 -0.00016 -0.00026 1.88772 R11 1.83651 0.00007 0.00000 0.00004 0.00004 1.83655 R12 3.75199 0.00005 -0.00043 -0.00005 -0.00048 3.75150 R13 3.23394 -0.00009 -0.00029 -0.00183 -0.00211 3.23183 R14 1.83763 -0.00007 -0.00001 0.00001 -0.00001 1.83762 R15 3.74062 0.00012 0.00142 0.00111 0.00253 3.74314 R16 1.89034 -0.00007 0.00010 -0.00012 -0.00003 1.89032 R17 3.18982 -0.00009 -0.00010 -0.00158 -0.00168 3.18814 R18 1.88969 0.00002 0.00024 0.00023 0.00047 1.89016 R19 1.83745 -0.00001 -0.00001 0.00000 -0.00001 1.83744 R20 3.73952 0.00007 0.00022 0.00164 0.00187 3.74138 R21 3.19278 -0.00005 -0.00074 -0.00174 -0.00248 3.19030 R22 1.88208 0.00001 0.00004 0.00028 0.00032 1.88240 R23 1.81507 0.00006 -0.00002 0.00003 0.00001 1.81507 R24 1.81504 0.00007 0.00000 0.00005 0.00004 1.81509 R25 1.88164 0.00009 0.00012 0.00030 0.00043 1.88207 R26 1.81603 0.00002 0.00000 -0.00001 0.00000 1.81603 R27 1.87811 0.00003 -0.00002 0.00018 0.00017 1.87828 R28 1.81599 -0.00003 0.00001 0.00000 0.00000 1.81600 R29 1.87959 -0.00004 0.00005 -0.00020 -0.00014 1.87944 A1 1.88806 -0.00005 0.00133 -0.00038 0.00095 1.88900 A2 1.88499 0.00001 0.00057 -0.00028 0.00030 1.88528 A3 1.86980 0.00002 0.00016 0.00117 0.00132 1.87112 A4 1.87006 0.00001 -0.00006 0.00099 0.00093 1.87099 A5 2.51014 0.00003 -0.00190 0.00066 -0.00124 2.50890 A6 1.47728 -0.00002 -0.00016 0.00014 -0.00002 1.47727 A7 1.47732 0.00006 -0.00030 0.00037 0.00007 1.47738 A8 1.48075 0.00003 -0.00024 -0.00064 -0.00089 1.47986 A9 1.48131 -0.00007 -0.00043 -0.00078 -0.00121 1.48011 A10 2.54332 -0.00004 -0.00010 -0.00215 -0.00225 2.54107 A11 2.90893 -0.00002 -0.00113 0.00033 -0.00082 2.90812 A12 3.05884 -0.00008 0.00053 -0.00040 0.00013 3.05896 A13 1.82792 0.00001 0.00017 0.00039 0.00055 1.82847 A14 2.04491 0.00005 0.00026 0.00036 0.00063 2.04554 A15 1.82801 0.00000 -0.00008 -0.00147 -0.00155 1.82645 A16 3.05557 -0.00005 0.00036 -0.00011 0.00024 3.05581 A17 2.90760 -0.00007 -0.00001 0.00135 0.00132 2.90892 A18 1.82687 0.00007 -0.00019 0.00036 0.00017 1.82704 A19 1.82465 -0.00006 0.00079 -0.00015 0.00064 1.82529 A20 2.04730 0.00005 0.00010 0.00013 0.00023 2.04753 A21 2.88801 0.00009 -0.00006 0.00216 0.00206 2.89007 A22 3.05825 0.00009 0.00012 0.00137 0.00148 3.05973 A23 1.83092 -0.00012 0.00015 0.00003 0.00014 1.83106 A24 2.06687 0.00002 -0.00135 -0.00222 -0.00356 2.06331 A25 1.84886 -0.00001 0.00002 -0.00129 -0.00127 1.84759 A26 3.06100 0.00009 0.00055 0.00139 0.00194 3.06294 A27 2.89427 0.00012 0.00044 0.00077 0.00119 2.89546 A28 1.83300 -0.00017 -0.00005 -0.00108 -0.00113 1.83186 A29 1.83920 0.00002 0.00052 0.00038 0.00090 1.84010 A30 2.07004 0.00004 -0.00116 -0.00118 -0.00235 2.06769 A31 2.99965 -0.00001 -0.00046 0.00126 0.00078 3.00042 A32 1.54319 0.00003 0.00082 0.00111 0.00191 1.54510 A33 1.87613 -0.00001 0.00220 0.00482 0.00702 1.88314 A34 1.82854 -0.00007 -0.00018 0.00020 0.00001 1.82855 A35 2.99032 0.00004 -0.00022 0.00088 0.00065 2.99097 A36 1.87738 -0.00003 0.00115 0.00245 0.00360 1.88099 A37 1.54728 -0.00002 -0.00044 0.00031 -0.00016 1.54712 A38 1.82534 -0.00007 -0.00018 0.00026 0.00008 1.82542 A39 2.98952 0.00007 -0.00039 0.00056 0.00015 2.98967 A40 1.77660 0.00002 -0.00128 0.00406 0.00278 1.77938 A41 1.55329 0.00000 -0.00013 0.00046 0.00030 1.55358 A42 1.82137 -0.00002 0.00000 0.00031 0.00031 1.82168 A43 2.99721 -0.00005 0.00030 -0.00058 -0.00028 2.99692 A44 1.81041 -0.00010 -0.00086 -0.00334 -0.00420 1.80621 A45 1.54982 0.00007 -0.00043 0.00050 0.00006 1.54988 A46 1.82298 0.00004 0.00003 -0.00008 -0.00006 1.82292 D1 -3.07940 0.00001 0.00340 -0.01414 -0.01074 -3.09015 D2 0.06286 -0.00001 0.00300 -0.01416 -0.01116 0.05170 D3 1.34856 -0.00001 0.00328 -0.01541 -0.01213 1.33643 D4 -1.22390 0.00004 0.00324 -0.01298 -0.00974 -1.23364 D5 -3.08411 0.00000 0.00312 -0.01218 -0.00906 -3.09317 D6 0.05682 0.00002 0.00352 -0.01216 -0.00865 0.04817 D7 -1.22780 0.00003 0.00321 -0.01115 -0.00794 -1.23575 D8 1.34232 0.00001 0.00331 -0.01297 -0.00966 1.33265 D9 -3.09102 0.00002 0.00285 -0.00964 -0.00680 -3.09782 D10 -1.21660 -0.00003 0.00419 -0.01000 -0.00582 -1.22242 D11 1.31995 0.00000 0.00232 -0.00916 -0.00685 1.31310 D12 0.04525 0.00007 0.00344 -0.00789 -0.00445 0.04080 D13 -3.08897 0.00001 0.00378 -0.00997 -0.00619 -3.09517 D14 1.31979 0.00004 0.00248 -0.00968 -0.00720 1.31259 D15 -1.21659 0.00000 0.00425 -0.01049 -0.00624 -1.22283 D16 0.05795 -0.00003 0.00318 -0.01173 -0.00855 0.04941 D17 -0.23186 0.00005 -0.00227 0.01943 0.01716 -0.21471 D18 -2.24778 0.00002 -0.00242 0.02079 0.01837 -2.22941 D19 0.20405 -0.00001 0.00270 -0.02100 -0.01830 0.18576 D20 -1.62837 0.00006 0.00251 -0.02183 -0.01933 -1.64770 D21 -1.19991 -0.00003 -0.00258 0.01202 0.00945 -1.19046 D22 0.96200 0.00002 -0.00223 0.01191 0.00968 0.97168 D23 2.18810 0.00000 0.00084 -0.01257 -0.01174 2.17637 D24 0.17223 -0.00003 0.00055 -0.01224 -0.01169 0.16054 D25 -1.20933 -0.00002 -0.00299 0.01083 0.00784 -1.20149 D26 0.95316 0.00004 -0.00258 0.01108 0.00849 0.96165 D27 -0.20981 0.00002 -0.00232 0.01829 0.01597 -0.19384 D28 -2.22211 0.00002 -0.00323 0.01816 0.01494 -2.20717 D29 -1.61039 0.00005 0.00257 -0.02192 -0.01934 -1.62973 D30 0.22006 -0.00003 0.00231 -0.02140 -0.01909 0.20097 D31 0.04892 -0.00005 0.00186 0.01629 0.01815 0.06707 D32 2.06244 0.00003 0.00222 0.01670 0.01892 2.08136 D33 0.30870 -0.00005 0.00074 -0.02973 -0.02899 0.27971 D34 -1.74802 0.00004 0.00140 -0.02680 -0.02540 -1.77342 D35 1.32571 0.00000 0.00017 0.03003 0.03021 1.35592 D36 -0.49744 0.00002 0.00024 0.02947 0.02972 -0.46772 D37 -1.11882 0.00002 -0.00341 0.01441 0.01099 -1.10783 D38 1.08080 -0.00003 -0.00490 0.01113 0.00623 1.08703 D39 2.36098 -0.00005 0.01054 -0.02524 -0.01471 2.34627 D40 0.31374 0.00010 0.01114 -0.02296 -0.01181 0.30192 D41 -1.12105 -0.00001 -0.00359 0.01203 0.00844 -1.11261 D42 1.07824 -0.00005 -0.00470 0.01028 0.00557 1.08381 D43 0.21721 -0.00001 0.00054 0.00199 0.00253 0.21975 D44 -1.83057 0.00007 0.00059 0.00301 0.00360 -1.82696 D45 1.44557 0.00004 0.00002 -0.00664 -0.00662 1.43895 D46 -0.37976 -0.00002 0.00014 -0.00654 -0.00640 -0.38615 D47 0.55787 0.00006 0.00454 -0.02260 -0.01806 0.53981 D48 2.60237 -0.00012 0.00418 -0.02439 -0.02022 2.58216 D49 -0.27460 -0.00003 -0.01069 0.02444 0.01375 -0.26085 D50 1.60479 -0.00003 -0.00821 0.02974 0.02153 1.62632 D51 -0.52421 0.00001 -0.00394 0.02561 0.02167 -0.50254 D52 1.35739 -0.00004 -0.00288 0.02824 0.02536 1.38275 D53 0.17948 -0.00003 -0.00232 -0.01897 -0.02129 0.15819 D54 -1.59930 -0.00005 -0.00097 -0.02329 -0.02426 -1.62356 D55 0.03434 -0.00005 -0.00120 0.01380 0.01259 0.04693 D56 -1.77854 0.00003 -0.00020 0.01713 0.01692 -1.76162 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016561 0.001800 NO RMS Displacement 0.003371 0.001200 NO Predicted change in Energy=-1.012617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.084921 -0.056870 0.045880 2 8 0 0.069499 -0.011833 1.005962 3 1 0 2.794527 -0.006966 2.433191 4 1 0 1.586285 -0.518349 1.587060 5 8 0 2.447141 -0.806693 2.004715 6 1 0 -1.467447 0.545679 1.482550 7 1 0 -2.708163 0.108839 2.321771 8 8 0 -2.340652 0.870517 1.842924 9 1 0 0.139923 2.785282 2.269273 10 1 0 0.596799 1.537728 1.443590 11 8 0 0.901200 2.429197 1.780114 12 1 0 -0.471176 -1.515341 1.569413 13 1 0 -0.041502 -2.683182 2.517813 14 8 0 -0.786400 -2.373625 1.974920 15 1 0 2.329690 2.138207 2.629239 16 1 0 3.873688 2.205180 2.510197 17 8 0 3.176538 1.843279 3.062976 18 1 0 -3.771362 -2.094753 2.525436 19 1 0 -2.241837 -1.999136 2.744071 20 8 0 -3.117639 -1.675157 3.090371 21 1 0 -1.346209 2.697174 4.118337 22 1 0 -1.938639 2.255649 2.761951 23 8 0 -1.564172 3.038358 3.246784 24 1 0 1.426527 -2.474700 4.397250 25 1 0 2.019821 -2.110283 3.017148 26 8 0 1.641377 -2.863429 3.545064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961262 0.000000 3 H 3.611607 3.076164 0.000000 4 H 2.200522 1.701433 1.561184 0.000000 5 O 3.159012 2.698609 0.971509 0.999325 0.000000 6 H 2.199303 1.702985 4.401540 3.235484 4.174394 7 H 3.606724 3.075926 5.505036 4.401756 5.245558 8 O 3.157977 2.699606 5.242943 4.173159 5.075645 9 H 3.608924 3.069978 3.856222 3.670335 4.277328 10 H 2.181365 1.694315 2.862760 2.286289 3.038903 11 O 3.139173 2.692520 3.153741 3.032266 3.593238 12 H 2.181178 1.694208 3.699476 2.286362 3.034509 13 H 3.608871 3.071501 3.900302 2.864000 3.158770 14 O 3.138113 2.692491 4.316726 3.036794 3.593320 15 H 4.065845 3.516556 2.203696 2.948911 3.012683 16 H 5.054155 4.652926 2.462541 3.674507 3.370745 17 O 4.719272 4.162504 1.991475 3.206948 2.945214 18 H 5.017179 4.625967 6.890447 5.663037 6.371815 19 H 4.057886 3.508942 5.424975 4.264496 4.894393 20 O 4.705760 4.155630 6.178063 5.071987 5.735822 21 H 5.120332 4.362319 5.224728 5.034528 5.579783 22 H 4.101168 3.501084 5.256460 4.636866 5.402445 23 O 4.748234 4.122357 5.379051 5.032915 5.693662 24 H 5.155602 4.405460 3.437828 3.427827 3.090004 25 H 4.097411 3.500303 2.316272 2.183428 1.704984 26 O 4.748013 4.129097 3.274965 3.055522 2.692971 6 7 8 9 10 6 H 0.000000 7 H 1.560287 0.000000 8 O 0.998938 0.971860 0.000000 9 H 2.866774 3.908669 3.162491 0.000000 10 H 2.290587 3.706170 3.038627 1.564251 0.000000 11 O 3.040834 4.324922 3.597643 0.972428 1.000313 12 H 2.290830 2.864981 3.043364 4.399841 3.236916 13 H 3.678400 3.865862 4.286063 5.477115 4.401983 14 O 3.037859 3.158498 3.599664 5.249670 4.182610 15 H 4.274259 5.439929 4.902797 2.311572 2.183861 16 H 5.686626 6.910203 6.390978 3.786234 3.510148 17 O 5.074259 6.179593 5.733601 3.276945 3.061180 18 H 3.656161 2.455136 3.362378 6.259274 5.783264 19 H 2.944010 2.199854 3.009442 5.365526 4.717893 20 O 3.200052 1.985210 2.939437 5.584033 5.179920 21 H 3.404556 3.432498 3.082709 2.373897 3.503408 22 H 2.186981 2.322653 1.710209 2.200832 2.946512 23 O 3.055376 3.278177 2.696901 1.980786 3.189545 24 H 5.098357 5.298863 5.648601 5.818165 5.050953 25 H 4.644369 5.268955 5.410887 5.297160 4.220078 26 O 5.053787 5.408265 5.718059 5.982470 4.987736 11 12 13 14 15 11 O 0.000000 12 H 4.181768 0.000000 13 H 5.250647 1.564588 0.000000 14 O 5.094412 1.000227 0.972332 0.000000 15 H 1.687089 4.724033 5.374082 5.522207 0.000000 16 H 3.069020 5.796998 6.262974 6.555028 1.550028 17 O 2.676975 5.178501 5.580487 5.888210 0.996123 18 H 6.546332 3.484383 3.775998 3.048087 7.426409 19 H 5.515254 2.179248 2.315294 1.688234 6.166818 20 O 5.891822 3.056570 3.287332 2.677081 6.665417 21 H 3.254219 5.000797 5.762999 5.533590 4.005257 22 H 3.009786 4.218526 5.296299 4.835003 4.272006 23 O 2.932620 4.974373 5.965395 5.613566 4.043983 24 H 5.583329 3.538122 2.393921 3.282520 5.021999 25 H 4.836160 2.941931 2.196953 3.005073 4.277401 26 O 5.628036 3.191148 1.979853 2.932467 5.131166 16 17 18 19 20 16 H 0.000000 17 O 0.960496 0.000000 18 H 8.771342 8.004396 0.000000 19 H 7.424999 6.650161 1.548028 0.000000 20 O 8.016999 7.210882 0.960502 0.995949 0.000000 21 H 5.484112 4.722093 5.601899 4.974544 4.828246 22 H 5.817995 5.140593 4.726607 4.265612 4.116933 23 O 5.550411 4.892477 5.633903 5.107670 4.965375 24 H 5.608105 4.846419 5.537697 4.051673 4.795482 25 H 4.724092 4.119557 5.812041 4.271845 5.156375 26 O 5.634266 4.974156 5.561317 4.058072 4.926152 21 22 23 24 25 21 H 0.000000 22 H 1.544571 0.000000 23 O 0.960999 0.993942 0.000000 24 H 5.874873 6.031148 6.376649 0.000000 25 H 5.971132 5.898805 6.277440 1.545795 0.000000 26 O 6.338345 6.295613 6.722768 0.960985 0.994557 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009760 -0.000359 2.347872 2 8 0 -0.005278 -0.001598 1.386622 3 1 0 2.271626 1.545114 0.013241 4 1 0 0.986183 1.275770 0.857272 5 8 0 1.547763 2.005577 0.469123 6 1 0 -0.993708 -1.283212 0.856876 7 1 0 -2.278273 -1.553892 0.013596 8 8 0 -1.551533 -2.013941 0.466053 9 1 0 1.568540 -2.246462 0.005156 10 1 0 1.277953 -0.991549 0.892643 11 8 0 2.016447 -1.556544 0.523816 12 1 0 -1.282062 0.989295 0.878394 13 1 0 -1.565193 2.245561 -0.010183 14 8 0 -2.017058 1.555289 0.504378 15 1 0 3.049325 -0.495215 -0.284278 16 1 0 4.381295 0.284017 -0.138541 17 8 0 3.595454 0.233228 -0.688475 18 1 0 -4.371982 -0.278147 -0.115041 19 1 0 -3.039046 0.485000 -0.308120 20 8 0 -3.599413 -0.247081 -0.684898 21 1 0 0.260728 -2.895621 -1.866637 22 1 0 -0.466523 -2.911935 -0.504088 23 8 0 0.270355 -3.340765 -1.015007 24 1 0 -0.234650 2.958329 -1.868267 25 1 0 0.471626 2.911782 -0.494043 26 8 0 -0.259996 3.361025 -0.996094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6894839 0.6226178 0.3815081 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.4654918775 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775432475 A.U. after 7 cycles Convg = 0.5458D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044280 -0.000022425 -0.000000617 2 8 0.000011096 0.000015490 -0.000038332 3 1 0.000096471 0.000257303 -0.000004924 4 1 0.000233857 0.000374727 -0.000178956 5 8 -0.000206480 -0.000388215 0.000122525 6 1 -0.000084198 -0.000287324 -0.000098343 7 1 -0.000134079 0.000010990 -0.000043698 8 8 0.000008696 0.000288448 0.000106947 9 1 0.000073008 -0.000211623 -0.000079958 10 1 -0.000681688 0.000335242 0.000199919 11 8 0.000646533 0.000114802 -0.000259965 12 1 0.000755481 -0.000315589 0.000162174 13 1 0.000062689 0.000125210 -0.000136681 14 8 -0.000678838 0.000027452 0.000036823 15 1 -0.000397244 -0.000298658 0.000464534 16 1 0.000003177 -0.000002539 -0.000083697 17 8 0.000164576 0.000092550 -0.000230958 18 1 0.000000560 -0.000006896 -0.000086215 19 1 -0.000000235 -0.000005874 -0.000134169 20 8 0.000032476 0.000016594 0.000215981 21 1 -0.000042100 -0.000003603 0.000024601 22 1 0.000109358 -0.000228473 0.000112771 23 8 -0.000080371 0.000173467 -0.000093643 24 1 -0.000053579 -0.000030064 -0.000030746 25 1 0.000070537 -0.000134766 -0.000011133 26 8 0.000046019 0.000103775 0.000065761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755481 RMS 0.000223654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161211 RMS 0.000048249 Search for a local minimum. Step number 34 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 Trust test= 2.40D+00 RLast= 1.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00115 0.00311 0.00473 0.00500 Eigenvalues --- 0.00507 0.00579 0.00603 0.00676 0.00774 Eigenvalues --- 0.00821 0.00833 0.00952 0.01573 0.01897 Eigenvalues --- 0.02258 0.02931 0.03724 0.04501 0.04735 Eigenvalues --- 0.04775 0.05049 0.05653 0.05895 0.06484 Eigenvalues --- 0.07408 0.08083 0.08338 0.08806 0.08842 Eigenvalues --- 0.09148 0.09416 0.09508 0.09801 0.10262 Eigenvalues --- 0.10334 0.10830 0.11888 0.12787 0.13597 Eigenvalues --- 0.14171 0.15060 0.15583 0.16154 0.16623 Eigenvalues --- 0.17426 0.17712 0.18649 0.19078 0.19552 Eigenvalues --- 0.20280 0.20835 0.21363 0.22418 0.23728 Eigenvalues --- 0.39394 0.42917 0.44302 0.44424 0.46147 Eigenvalues --- 0.47787 0.48527 0.49904 0.51195 0.53526 Eigenvalues --- 0.53710 0.54136 0.54386 0.55249 0.55272 Eigenvalues --- 0.55474 0.557611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21902880D-05. Quartic linear search produced a step of 0.22867. Iteration 1 RMS(Cart)= 0.00578834 RMS(Int)= 0.00022394 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81652 0.00000 -0.00001 -0.00004 -0.00005 1.81647 R2 3.21524 0.00004 0.00137 0.00549 0.00685 3.22210 R3 3.21818 0.00008 0.00051 0.00258 0.00308 3.22126 R4 3.20179 0.00009 0.00024 0.00191 0.00212 3.20391 R5 3.20159 0.00009 -0.00048 0.00040 -0.00009 3.20150 R6 1.83589 0.00016 0.00002 0.00038 0.00040 1.83629 R7 3.76334 -0.00009 -0.00040 -0.00439 -0.00478 3.75856 R8 1.88845 0.00001 -0.00017 -0.00068 -0.00085 1.88760 R9 3.22195 0.00003 0.00025 -0.00128 -0.00103 3.22092 R10 1.88772 0.00014 -0.00006 0.00004 -0.00002 1.88769 R11 1.83655 0.00005 0.00001 0.00009 0.00011 1.83666 R12 3.75150 0.00003 -0.00011 -0.00128 -0.00139 3.75012 R13 3.23183 -0.00007 -0.00048 -0.00143 -0.00190 3.22992 R14 1.83762 -0.00009 0.00000 -0.00021 -0.00021 1.83741 R15 3.74314 0.00008 0.00058 0.00419 0.00478 3.74792 R16 1.89032 -0.00007 -0.00001 -0.00012 -0.00014 1.89017 R17 3.18814 -0.00007 -0.00038 -0.00069 -0.00109 3.18705 R18 1.89016 -0.00001 0.00011 0.00033 0.00043 1.89059 R19 1.83744 -0.00001 0.00000 0.00009 0.00009 1.83754 R20 3.74138 0.00006 0.00043 -0.00001 0.00042 3.74180 R21 3.19030 -0.00002 -0.00057 -0.00100 -0.00156 3.18873 R22 1.88240 -0.00002 0.00007 0.00005 0.00012 1.88252 R23 1.81507 0.00005 0.00000 0.00012 0.00012 1.81520 R24 1.81509 0.00005 0.00001 0.00016 0.00017 1.81526 R25 1.88207 0.00004 0.00010 0.00036 0.00046 1.88254 R26 1.81603 0.00001 0.00000 0.00005 0.00005 1.81607 R27 1.87828 0.00002 0.00004 0.00008 0.00013 1.87841 R28 1.81600 -0.00003 0.00000 -0.00008 -0.00008 1.81592 R29 1.87944 -0.00005 -0.00003 0.00007 0.00003 1.87947 A1 1.88900 -0.00006 0.00022 0.00261 0.00283 1.89184 A2 1.88528 0.00000 0.00007 0.00175 0.00183 1.88711 A3 1.87112 0.00001 0.00030 -0.00055 -0.00024 1.87088 A4 1.87099 0.00000 0.00021 -0.00123 -0.00101 1.86998 A5 2.50890 0.00006 -0.00028 -0.00436 -0.00466 2.50424 A6 1.47727 0.00000 0.00000 -0.00033 -0.00035 1.47691 A7 1.47738 0.00005 0.00002 0.00029 0.00031 1.47770 A8 1.47986 0.00002 -0.00020 0.00008 -0.00012 1.47974 A9 1.48011 -0.00004 -0.00028 -0.00143 -0.00172 1.47838 A10 2.54107 -0.00001 -0.00051 0.00178 0.00126 2.54233 A11 2.90812 0.00002 -0.00019 -0.00300 -0.00325 2.90487 A12 3.05896 -0.00010 0.00003 -0.00058 -0.00055 3.05841 A13 1.82847 -0.00002 0.00013 -0.00066 -0.00055 1.82792 A14 2.04554 0.00004 0.00014 0.00206 0.00220 2.04774 A15 1.82645 0.00003 -0.00035 0.00081 0.00046 1.82691 A16 3.05581 -0.00006 0.00005 0.00005 0.00009 3.05590 A17 2.90892 -0.00008 0.00030 -0.00190 -0.00163 2.90729 A18 1.82704 0.00006 0.00004 -0.00013 -0.00011 1.82693 A19 1.82529 -0.00006 0.00015 0.00202 0.00216 1.82745 A20 2.04753 0.00005 0.00005 0.00169 0.00174 2.04927 A21 2.89007 0.00010 0.00047 -0.00059 -0.00016 2.88990 A22 3.05973 0.00007 0.00034 0.00089 0.00120 3.06093 A23 1.83106 -0.00010 0.00003 -0.00197 -0.00193 1.82913 A24 2.06331 0.00002 -0.00081 -0.00093 -0.00173 2.06159 A25 1.84759 -0.00001 -0.00029 -0.00029 -0.00064 1.84694 A26 3.06294 0.00003 0.00044 0.00167 0.00210 3.06504 A27 2.89546 0.00007 0.00027 0.00199 0.00226 2.89772 A28 1.83186 -0.00011 -0.00026 -0.00246 -0.00271 1.82916 A29 1.84010 0.00001 0.00020 0.00078 0.00094 1.84104 A30 2.06769 0.00003 -0.00054 -0.00160 -0.00212 2.06557 A31 3.00042 0.00000 0.00018 -0.00252 -0.00244 2.99799 A32 1.54510 0.00001 0.00044 0.00288 0.00323 1.54833 A33 1.88314 -0.00003 0.00160 0.00018 0.00181 1.88495 A34 1.82855 -0.00004 0.00000 -0.00147 -0.00145 1.82710 A35 2.99097 0.00006 0.00015 -0.00093 -0.00082 2.99015 A36 1.88099 -0.00004 0.00082 -0.00138 -0.00055 1.88044 A37 1.54712 -0.00001 -0.00004 -0.00061 -0.00067 1.54645 A38 1.82542 -0.00005 0.00002 -0.00158 -0.00156 1.82386 A39 2.98967 0.00007 0.00003 -0.00042 -0.00039 2.98927 A40 1.77938 0.00003 0.00064 -0.00589 -0.00526 1.77412 A41 1.55358 -0.00002 0.00007 -0.00010 -0.00004 1.55355 A42 1.82168 -0.00001 0.00007 -0.00034 -0.00028 1.82140 A43 2.99692 -0.00005 -0.00006 0.00054 0.00046 2.99738 A44 1.80621 -0.00008 -0.00096 -0.00042 -0.00138 1.80483 A45 1.54988 0.00006 0.00001 0.00048 0.00049 1.55037 A46 1.82292 0.00003 -0.00001 0.00071 0.00069 1.82361 D1 -3.09015 0.00001 -0.00246 0.02475 0.02229 -3.06786 D2 0.05170 -0.00001 -0.00255 0.02360 0.02106 0.07276 D3 1.33643 0.00000 -0.00277 0.02543 0.02266 1.35909 D4 -1.23364 0.00002 -0.00223 0.02354 0.02132 -1.21232 D5 -3.09317 0.00000 -0.00207 0.02192 0.01985 -3.07331 D6 0.04817 0.00002 -0.00198 0.02307 0.02108 0.06925 D7 -1.23575 0.00002 -0.00182 0.02137 0.01957 -1.21618 D8 1.33265 0.00002 -0.00221 0.02366 0.02146 1.35411 D9 -3.09782 0.00003 -0.00156 0.02118 0.01962 -3.07820 D10 -1.22242 -0.00004 -0.00133 0.02381 0.02248 -1.19994 D11 1.31310 0.00002 -0.00157 0.01932 0.01774 1.33084 D12 0.04080 0.00005 -0.00102 0.02282 0.02181 0.06260 D13 -3.09517 0.00000 -0.00142 0.02425 0.02283 -3.07234 D14 1.31259 0.00005 -0.00165 0.02143 0.01977 1.33236 D15 -1.22283 -0.00001 -0.00143 0.02566 0.02424 -1.19859 D16 0.04941 -0.00002 -0.00195 0.02260 0.02064 0.07005 D17 -0.21471 0.00006 0.00392 -0.02157 -0.01762 -0.23233 D18 -2.22941 0.00001 0.00420 -0.02323 -0.01899 -2.24841 D19 0.18576 0.00001 -0.00418 0.02523 0.02108 0.20684 D20 -1.64770 0.00005 -0.00442 0.02583 0.02143 -1.62628 D21 -1.19046 -0.00004 0.00216 -0.02075 -0.01856 -1.20903 D22 0.97168 0.00001 0.00221 -0.01831 -0.01609 0.95559 D23 2.17637 -0.00001 -0.00268 0.01067 0.00796 2.18433 D24 0.16054 -0.00003 -0.00267 0.00982 0.00715 0.16769 D25 -1.20149 -0.00001 0.00179 -0.02021 -0.01841 -1.21991 D26 0.96165 0.00004 0.00194 -0.01735 -0.01541 0.94624 D27 -0.19384 0.00002 0.00365 -0.02099 -0.01734 -0.21118 D28 -2.20717 0.00002 0.00342 -0.02432 -0.02089 -2.22806 D29 -1.62973 0.00004 -0.00442 0.02440 0.01998 -1.60975 D30 0.20097 -0.00002 -0.00436 0.02245 0.01809 0.21906 D31 0.06707 -0.00005 0.00415 -0.00764 -0.00349 0.06358 D32 2.08136 0.00002 0.00433 -0.00549 -0.00119 2.08017 D33 0.27971 -0.00003 -0.00663 0.02554 0.01890 0.29861 D34 -1.77342 0.00004 -0.00581 0.02791 0.02215 -1.75126 D35 1.35592 -0.00001 0.00691 -0.02245 -0.01553 1.34038 D36 -0.46772 0.00001 0.00680 -0.02186 -0.01505 -0.48276 D37 -1.10783 0.00001 0.00251 -0.02724 -0.02473 -1.13256 D38 1.08703 -0.00002 0.00142 -0.02954 -0.02813 1.05890 D39 2.34627 -0.00005 -0.00336 0.05622 0.05282 2.39909 D40 0.30192 0.00008 -0.00270 0.05951 0.05679 0.35871 D41 -1.11261 -0.00002 0.00193 -0.02618 -0.02426 -1.13687 D42 1.08381 -0.00003 0.00127 -0.02895 -0.02768 1.05613 D43 0.21975 0.00000 0.00058 0.00117 0.00174 0.22149 D44 -1.82696 0.00005 0.00082 0.00294 0.00378 -1.82318 D45 1.43895 0.00003 -0.00151 0.00527 0.00376 1.44271 D46 -0.38615 -0.00001 -0.00146 0.00445 0.00299 -0.38316 D47 0.53981 0.00003 -0.00413 0.03227 0.02813 0.56794 D48 2.58216 -0.00008 -0.00462 0.02877 0.02414 2.60629 D49 -0.26085 -0.00003 0.00314 -0.05723 -0.05411 -0.31495 D50 1.62632 -0.00006 0.00492 -0.05635 -0.05145 1.57487 D51 -0.50254 0.00000 0.00495 -0.03066 -0.02571 -0.52825 D52 1.38275 -0.00004 0.00580 -0.03235 -0.02655 1.35619 D53 0.15819 -0.00003 -0.00487 0.00640 0.00152 0.15971 D54 -1.62356 -0.00005 -0.00555 0.01252 0.00697 -1.61659 D55 0.04693 -0.00004 0.00288 -0.01487 -0.01200 0.03494 D56 -1.76162 0.00002 0.00387 -0.01459 -0.01072 -1.77234 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.026506 0.001800 NO RMS Displacement 0.005797 0.001200 NO Predicted change in Energy=-6.942045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.084691 -0.057361 0.044879 2 8 0 0.070108 -0.011768 1.004924 3 1 0 2.793650 -0.006701 2.442011 4 1 0 1.589438 -0.517438 1.590728 5 8 0 2.448567 -0.806118 2.010625 6 1 0 -1.467741 0.544328 1.486061 7 1 0 -2.705715 0.108707 2.329896 8 8 0 -2.339888 0.869665 1.848507 9 1 0 0.139452 2.789413 2.260748 10 1 0 0.596688 1.539692 1.441037 11 8 0 0.902150 2.431553 1.775331 12 1 0 -0.470681 -1.515295 1.568068 13 1 0 -0.041946 -2.684835 2.512473 14 8 0 -0.787794 -2.374153 1.971443 15 1 0 2.324178 2.138575 2.633430 16 1 0 3.867174 2.207328 2.512363 17 8 0 3.171636 1.843590 3.066076 18 1 0 -3.767492 -2.094900 2.528321 19 1 0 -2.238671 -1.998937 2.747012 20 8 0 -3.114549 -1.676150 3.094936 21 1 0 -1.341513 2.706266 4.111878 22 1 0 -1.939738 2.259055 2.760015 23 8 0 -1.565809 3.044602 3.240795 24 1 0 1.425218 -2.488726 4.392785 25 1 0 2.019857 -2.114398 3.015475 26 8 0 1.641468 -2.871219 3.538184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961237 0.000000 3 H 3.617633 3.079436 0.000000 4 H 2.205806 1.705060 1.560661 0.000000 5 O 3.164285 2.701758 0.971723 0.998876 0.000000 6 H 2.202064 1.704617 4.401923 3.238000 4.175685 7 H 3.610436 3.078191 5.501719 4.403040 5.244565 8 O 3.160860 2.701229 5.241515 4.174938 5.075809 9 H 3.607935 3.070590 3.859518 3.672417 4.280470 10 H 2.182196 1.695439 2.867041 2.289049 3.042485 11 O 3.139649 2.693629 3.157106 3.033643 3.595731 12 H 2.180393 1.694160 3.700742 2.289175 3.036576 13 H 3.606754 3.070919 3.901022 2.865072 3.159760 14 O 3.136942 2.692772 4.318913 3.040323 3.596429 15 H 4.066698 3.515230 2.204372 2.946435 3.012404 16 H 5.052175 4.649137 2.461570 3.669039 3.368241 17 O 4.719160 4.160550 1.988946 3.202258 2.942407 18 H 5.015812 4.624647 6.885973 5.662523 6.369330 19 H 4.058232 3.509156 5.420912 4.264534 4.892370 20 O 4.707278 4.156965 6.174155 5.072746 5.734191 21 H 5.119783 4.362746 5.219983 5.033780 5.578245 22 H 4.103177 3.503779 5.257351 4.640176 5.405007 23 O 4.749759 4.125136 5.380835 5.036510 5.697068 24 H 5.158763 4.410130 3.440723 3.429937 3.090809 25 H 4.098867 3.502126 2.317327 2.182991 1.704439 26 O 4.748108 4.130743 3.276367 3.055418 2.692487 6 7 8 9 10 6 H 0.000000 7 H 1.560257 0.000000 8 O 0.998925 0.971916 0.000000 9 H 2.867685 3.909725 3.162674 0.000000 10 H 2.292301 3.707244 3.039482 1.562943 0.000000 11 O 3.043301 4.326644 3.599397 0.972317 1.000237 12 H 2.289738 2.865858 3.043125 4.402565 3.238574 13 H 3.676127 3.864308 4.284373 5.483034 4.404822 14 O 3.035697 3.157768 3.598119 5.254132 4.185249 15 H 4.270448 5.432524 4.896912 2.309871 2.182815 16 H 5.681565 6.902201 6.384173 3.781275 3.505646 17 O 5.070340 6.172117 5.727818 3.276778 3.059977 18 H 3.652490 2.454104 3.359888 6.260378 5.782605 19 H 2.941518 2.198699 3.007729 5.368447 4.718764 20 O 3.198590 1.984476 2.938513 5.587992 5.181728 21 H 3.403648 3.432757 3.081024 2.372100 3.500130 22 H 2.187699 2.322869 1.709202 2.203085 2.947990 23 O 3.056154 3.278506 2.695926 1.983313 3.190654 24 H 5.100752 5.297809 5.650501 5.835883 5.062354 25 H 4.644489 5.267186 5.410529 5.305931 4.225712 26 O 5.054142 5.407210 5.718428 5.994218 4.994570 11 12 13 14 15 11 O 0.000000 12 H 4.183925 0.000000 13 H 5.254723 1.563182 0.000000 14 O 5.097958 1.000455 0.972382 0.000000 15 H 1.686515 4.721970 5.373868 5.521532 0.000000 16 H 3.063472 5.793669 6.262146 6.553723 1.549265 17 O 2.676245 5.176157 5.580341 5.887670 0.996185 18 H 6.546857 3.482383 3.771999 3.044125 7.419017 19 H 5.517079 2.179359 2.313237 1.687406 6.160479 20 O 5.894782 3.057325 3.285970 2.676421 6.659194 21 H 3.250991 5.005087 5.771563 5.540643 3.993165 22 H 3.012589 4.221917 5.301409 4.838950 4.267496 23 O 2.935002 4.978953 5.973195 5.619561 4.040022 24 H 5.597661 3.538506 2.393031 3.282293 5.031439 25 H 4.842819 2.942225 2.197598 3.006722 4.280929 26 O 5.636810 3.190777 1.980077 2.933098 5.136410 16 17 18 19 20 16 H 0.000000 17 O 0.960561 0.000000 18 H 8.763421 7.997023 0.000000 19 H 7.418158 6.643661 1.547362 0.000000 20 O 8.010321 7.204549 0.960593 0.996195 0.000000 21 H 5.471545 4.712369 5.607515 4.980632 4.835639 22 H 5.812421 5.137356 4.727715 4.268492 4.120460 23 O 5.545173 4.890434 5.636445 5.112128 4.970450 24 H 5.617122 4.855831 5.531326 4.046300 4.791052 25 H 4.726840 4.122478 5.807849 4.268544 5.153688 26 O 5.638946 4.979329 5.556919 4.054912 4.923856 21 22 23 24 25 21 H 0.000000 22 H 1.544476 0.000000 23 O 0.961023 0.994010 0.000000 24 H 5.892508 6.044029 6.394610 0.000000 25 H 5.978270 5.905146 6.286736 1.546189 0.000000 26 O 6.351034 6.304784 6.735874 0.960941 0.994575 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009434 -0.000139 2.348654 2 8 0 -0.004213 -0.001360 1.387432 3 1 0 2.253981 1.569657 0.003455 4 1 0 0.975571 1.287712 0.853065 5 8 0 1.527357 2.023050 0.462472 6 1 0 -0.980255 -1.292868 0.853515 7 1 0 -2.259101 -1.576927 0.006010 8 8 0 -1.529007 -2.029415 0.460805 9 1 0 1.595144 -2.233201 0.012854 10 1 0 1.290120 -0.979243 0.894525 11 8 0 2.035777 -1.535958 0.527729 12 1 0 -1.292040 0.975391 0.879853 13 1 0 -1.590882 2.229153 -0.004633 14 8 0 -2.035181 1.532608 0.508154 15 1 0 3.050161 -0.464898 -0.289699 16 1 0 4.373716 0.326772 -0.142449 17 8 0 3.588634 0.269813 -0.692975 18 1 0 -4.365495 -0.323672 -0.116792 19 1 0 -3.041461 0.453368 -0.310367 20 8 0 -3.594611 -0.283803 -0.688532 21 1 0 0.301016 -2.897894 -1.860717 22 1 0 -0.433626 -2.920409 -0.502336 23 8 0 0.308920 -3.343994 -1.009543 24 1 0 -0.276362 2.966258 -1.863480 25 1 0 0.437371 2.920140 -0.492656 26 8 0 -0.301229 3.364158 -0.989143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6883806 0.6231387 0.3812080 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.3702654636 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -687.775442190 A.U. after 8 cycles Convg = 0.2568D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058011 -0.000021187 -0.000004555 2 8 0.000026731 0.000053696 0.000177215 3 1 0.000092096 0.000170728 -0.000125872 4 1 0.000057319 0.000345321 -0.000291254 5 8 -0.000141916 -0.000238996 0.000227573 6 1 -0.000078898 -0.000209174 -0.000117703 7 1 -0.000164726 0.000021979 -0.000098926 8 8 0.000078839 0.000167485 0.000082893 9 1 0.000025366 -0.000050473 0.000015759 10 1 -0.000536746 0.000171871 0.000032051 11 8 0.000426037 0.000053934 -0.000177490 12 1 0.000522785 -0.000321220 0.000009521 13 1 -0.000009212 -0.000072257 -0.000092771 14 8 -0.000305607 0.000240013 0.000113066 15 1 -0.000295799 -0.000346205 0.000349708 16 1 0.000013825 -0.000064093 -0.000030949 17 8 0.000139868 0.000192427 -0.000171594 18 1 -0.000023250 0.000065200 -0.000015065 19 1 -0.000126173 0.000047363 -0.000105586 20 8 0.000139879 -0.000106598 0.000119048 21 1 -0.000062197 0.000017295 0.000024529 22 1 0.000150840 -0.000194875 0.000131301 23 8 -0.000043493 0.000141855 -0.000097232 24 1 -0.000038801 0.000015068 -0.000013795 25 1 0.000075153 -0.000149702 0.000032087 26 8 0.000020070 0.000070545 0.000028040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536746 RMS 0.000172283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135187 RMS 0.000039018 Search for a local minimum. Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 Trust test= 1.40D+00 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00097 0.00310 0.00460 0.00500 Eigenvalues --- 0.00504 0.00578 0.00601 0.00677 0.00775 Eigenvalues --- 0.00819 0.00831 0.00947 0.01577 0.01914 Eigenvalues --- 0.02248 0.02960 0.03348 0.04509 0.04724 Eigenvalues --- 0.04900 0.05344 0.05638 0.05839 0.06485 Eigenvalues --- 0.07481 0.08065 0.08374 0.08811 0.08892 Eigenvalues --- 0.09147 0.09431 0.09551 0.09891 0.10199 Eigenvalues --- 0.10330 0.10823 0.11830 0.12790 0.13607 Eigenvalues --- 0.14180 0.15090 0.15599 0.16342 0.16711 Eigenvalues --- 0.17398 0.17681 0.18649 0.19249 0.19596 Eigenvalues --- 0.20287 0.20780 0.21328 0.22838 0.24044 Eigenvalues --- 0.39462 0.43051 0.44154 0.44413 0.46150 Eigenvalues --- 0.47862 0.48492 0.49906 0.51184 0.53522 Eigenvalues --- 0.53710 0.54092 0.54306 0.55249 0.55283 Eigenvalues --- 0.55474 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.37110600D-06. Quartic linear search produced a step of 0.17295. Iteration 1 RMS(Cart)= 0.00103258 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81647 0.00001 -0.00001 0.00000 0.00000 1.81647 R2 3.22210 -0.00008 0.00119 0.00031 0.00150 3.22359 R3 3.22126 0.00002 0.00053 0.00112 0.00165 3.22291 R4 3.20391 0.00000 0.00037 0.00088 0.00125 3.20516 R5 3.20150 0.00006 -0.00002 0.00119 0.00118 3.20268 R6 1.83629 0.00004 0.00007 0.00005 0.00013 1.83641 R7 3.75856 -0.00008 -0.00083 -0.00002 -0.00085 3.75772 R8 1.88760 0.00009 -0.00015 0.00004 -0.00011 1.88750 R9 3.22092 0.00007 -0.00018 0.00110 0.00092 3.22184 R10 1.88769 0.00006 0.00000 -0.00004 -0.00004 1.88765 R11 1.83666 0.00000 0.00002 -0.00003 -0.00001 1.83665 R12 3.75012 0.00001 -0.00024 0.00047 0.00023 3.75035 R13 3.22992 -0.00001 -0.00033 -0.00042 -0.00075 3.22918 R14 1.83741 -0.00001 -0.00004 -0.00001 -0.00005 1.83736 R15 3.74792 0.00001 0.00083 0.00084 0.00167 3.74959 R16 1.89017 0.00000 -0.00002 -0.00007 -0.00010 1.89007 R17 3.18705 -0.00001 -0.00019 -0.00048 -0.00067 3.18638 R18 1.89059 -0.00006 0.00007 -0.00011 -0.00004 1.89055 R19 1.83754 0.00000 0.00002 -0.00001 0.00001 1.83754 R20 3.74180 0.00004 0.00007 0.00112 0.00119 3.74300 R21 3.18873 0.00003 -0.00027 -0.00014 -0.00041 3.18832 R22 1.88252 -0.00001 0.00002 0.00007 0.00008 1.88260 R23 1.81520 0.00000 0.00002 0.00002 0.00004 1.81523 R24 1.81526 0.00000 0.00003 0.00002 0.00005 1.81531 R25 1.88254 -0.00006 0.00008 -0.00001 0.00007 1.88260 R26 1.81607 0.00000 0.00001 0.00000 0.00001 1.81608 R27 1.87841 0.00003 0.00002 0.00005 0.00007 1.87848 R28 1.81592 0.00000 -0.00001 0.00000 -0.00002 1.81590 R29 1.87947 -0.00004 0.00001 -0.00013 -0.00013 1.87935 A1 1.89184 -0.00007 0.00049 -0.00074 -0.00025 1.89159 A2 1.88711 0.00000 0.00032 0.00007 0.00038 1.88749 A3 1.87088 -0.00001 -0.00004 0.00023 0.00018 1.87106 A4 1.86998 -0.00002 -0.00018 0.00015 -0.00002 1.86996 A5 2.50424 0.00008 -0.00081 0.00068 -0.00013 2.50410 A6 1.47691 0.00002 -0.00006 0.00029 0.00022 1.47714 A7 1.47770 0.00003 0.00005 0.00038 0.00044 1.47813 A8 1.47974 0.00001 -0.00002 -0.00011 -0.00013 1.47961 A9 1.47838 0.00000 -0.00030 -0.00040 -0.00071 1.47768 A10 2.54233 0.00002 0.00022 -0.00038 -0.00016 2.54216 A11 2.90487 0.00006 -0.00056 0.00039 -0.00018 2.90469 A12 3.05841 -0.00014 -0.00010 -0.00101 -0.00111 3.05730 A13 1.82792 -0.00002 -0.00010 0.00003 -0.00007 1.82786 A14 2.04774 0.00002 0.00038 0.00036 0.00074 2.04848 A15 1.82691 0.00006 0.00008 0.00007 0.00015 1.82706 A16 3.05590 -0.00008 0.00002 -0.00050 -0.00049 3.05541 A17 2.90729 -0.00007 -0.00028 0.00007 -0.00022 2.90707 A18 1.82693 0.00005 -0.00002 0.00059 0.00057 1.82750 A19 1.82745 -0.00002 0.00037 -0.00001 0.00036 1.82781 A20 2.04927 0.00001 0.00030 0.00040 0.00070 2.04998 A21 2.88990 0.00002 -0.00003 0.00077 0.00074 2.89064 A22 3.06093 0.00001 0.00021 0.00048 0.00069 3.06162 A23 1.82913 0.00000 -0.00033 -0.00033 -0.00066 1.82847 A24 2.06159 0.00002 -0.00030 -0.00012 -0.00042 2.06117 A25 1.84694 -0.00003 -0.00011 -0.00066 -0.00078 1.84616 A26 3.06504 -0.00004 0.00036 0.00016 0.00052 3.06556 A27 2.89772 -0.00004 0.00039 0.00015 0.00054 2.89826 A28 1.82916 0.00003 -0.00047 -0.00066 -0.00112 1.82803 A29 1.84104 -0.00001 0.00016 0.00020 0.00035 1.84139 A30 2.06557 0.00001 -0.00037 0.00006 -0.00030 2.06526 A31 2.99799 0.00006 -0.00042 0.00067 0.00023 2.99822 A32 1.54833 -0.00004 0.00056 0.00000 0.00055 1.54887 A33 1.88495 -0.00005 0.00031 0.00039 0.00071 1.88566 A34 1.82710 0.00003 -0.00025 -0.00008 -0.00032 1.82678 A35 2.99015 0.00011 -0.00014 0.00099 0.00084 2.99099 A36 1.88044 -0.00006 -0.00010 -0.00023 -0.00032 1.88011 A37 1.54645 -0.00003 -0.00012 -0.00034 -0.00046 1.54598 A38 1.82386 0.00004 -0.00027 0.00007 -0.00020 1.82366 A39 2.98927 0.00011 -0.00007 0.00072 0.00064 2.98992 A40 1.77412 0.00006 -0.00091 0.00172 0.00081 1.77493 A41 1.55355 -0.00007 -0.00001 -0.00022 -0.00023 1.55332 A42 1.82140 0.00000 -0.00005 0.00008 0.00003 1.82142 A43 2.99738 -0.00006 0.00008 -0.00023 -0.00015 2.99723 A44 1.80483 -0.00006 -0.00024 -0.00145 -0.00169 1.80314 A45 1.55037 0.00005 0.00008 0.00023 0.00031 1.55068 A46 1.82361 -0.00001 0.00012 -0.00001 0.00011 1.82372 D1 -3.06786 0.00000 0.00386 -0.00234 0.00152 -3.06634 D2 0.07276 0.00000 0.00364 -0.00255 0.00109 0.07385 D3 1.35909 0.00000 0.00392 -0.00267 0.00125 1.36034 D4 -1.21232 -0.00001 0.00369 -0.00206 0.00163 -1.21068 D5 -3.07331 0.00001 0.00343 -0.00185 0.00158 -3.07173 D6 0.06925 0.00001 0.00365 -0.00164 0.00201 0.07126 D7 -1.21618 0.00000 0.00338 -0.00165 0.00174 -1.21444 D8 1.35411 0.00002 0.00371 -0.00189 0.00183 1.35594 D9 -3.07820 0.00003 0.00339 0.00022 0.00361 -3.07459 D10 -1.19994 -0.00004 0.00389 -0.00047 0.00341 -1.19652 D11 1.33084 0.00003 0.00307 0.00018 0.00325 1.33409 D12 0.06260 0.00003 0.00377 0.00090 0.00467 0.06727 D13 -3.07234 -0.00001 0.00395 -0.00013 0.00382 -3.06851 D14 1.33236 0.00006 0.00342 0.00054 0.00395 1.33631 D15 -1.19859 -0.00001 0.00419 -0.00018 0.00401 -1.19458 D16 0.07005 0.00000 0.00357 -0.00081 0.00276 0.07281 D17 -0.23233 0.00006 -0.00305 0.00604 0.00300 -0.22933 D18 -2.24841 -0.00001 -0.00328 0.00575 0.00247 -2.24594 D19 0.20684 0.00002 0.00365 -0.00532 -0.00167 0.20517 D20 -1.62628 0.00000 0.00371 -0.00526 -0.00155 -1.62783 D21 -1.20903 -0.00004 -0.00321 0.00115 -0.00206 -1.21109 D22 0.95559 0.00000 -0.00278 0.00161 -0.00117 0.95441 D23 2.18433 0.00000 0.00138 -0.00288 -0.00151 2.18282 D24 0.16769 -0.00002 0.00124 -0.00316 -0.00192 0.16577 D25 -1.21991 -0.00001 -0.00318 0.00117 -0.00202 -1.22192 D26 0.94624 0.00002 -0.00266 0.00191 -0.00075 0.94549 D27 -0.21118 0.00001 -0.00300 0.00529 0.00229 -0.20889 D28 -2.22806 0.00000 -0.00361 0.00467 0.00106 -2.22700 D29 -1.60975 -0.00003 0.00346 -0.00592 -0.00246 -1.61221 D30 0.21906 0.00000 0.00313 -0.00597 -0.00284 0.21622 D31 0.06358 -0.00004 -0.00060 0.00476 0.00415 0.06773 D32 2.08017 0.00002 -0.00020 0.00571 0.00550 2.08567 D33 0.29861 -0.00001 0.00327 -0.00793 -0.00467 0.29394 D34 -1.75126 0.00002 0.00383 -0.00679 -0.00295 -1.75421 D35 1.34038 0.00001 -0.00269 0.00827 0.00558 1.34597 D36 -0.48276 0.00002 -0.00260 0.00818 0.00557 -0.47719 D37 -1.13256 0.00000 -0.00428 0.00120 -0.00308 -1.13564 D38 1.05890 0.00000 -0.00487 0.00054 -0.00433 1.05457 D39 2.39909 -0.00001 0.00913 -0.00320 0.00593 2.40502 D40 0.35871 0.00001 0.00982 -0.00222 0.00760 0.36631 D41 -1.13687 -0.00002 -0.00420 0.00042 -0.00378 -1.14065 D42 1.05613 0.00001 -0.00479 0.00025 -0.00454 1.05159 D43 0.22149 0.00002 0.00030 0.00126 0.00156 0.22305 D44 -1.82318 0.00000 0.00065 0.00146 0.00212 -1.82106 D45 1.44271 0.00000 0.00065 -0.00236 -0.00171 1.44100 D46 -0.38316 -0.00001 0.00052 -0.00235 -0.00183 -0.38499 D47 0.56794 -0.00005 0.00487 -0.00630 -0.00144 0.56651 D48 2.60629 -0.00001 0.00417 -0.00696 -0.00279 2.60351 D49 -0.31495 -0.00001 -0.00936 0.00252 -0.00684 -0.32180 D50 1.57487 -0.00007 -0.00890 0.00292 -0.00598 1.56889 D51 -0.52825 0.00001 -0.00445 0.00689 0.00244 -0.52581 D52 1.35619 -0.00005 -0.00459 0.00657 0.00197 1.35817 D53 0.15971 -0.00001 0.00026 -0.00592 -0.00566 0.15405 D54 -1.61659 -0.00006 0.00121 -0.00764 -0.00644 -1.62302 D55 0.03494 -0.00003 -0.00207 0.00340 0.00132 0.03625 D56 -1.77234 0.00002 -0.00185 0.00483 0.00298 -1.76937 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-1.450316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.085518 -0.057295 0.044481 2 8 0 0.070869 -0.011745 1.004523 3 1 0 2.794699 -0.006742 2.442122 4 1 0 1.591014 -0.517690 1.590280 5 8 0 2.449679 -0.806396 2.010975 6 1 0 -1.467778 0.544120 1.486471 7 1 0 -2.705672 0.108313 2.330923 8 8 0 -2.339662 0.869260 1.849666 9 1 0 0.139921 2.789623 2.260723 10 1 0 0.597188 1.540366 1.441203 11 8 0 0.902684 2.432323 1.775049 12 1 0 -0.470718 -1.515668 1.567718 13 1 0 -0.042433 -2.685068 2.511361 14 8 0 -0.788471 -2.374547 1.970493 15 1 0 2.323845 2.138346 2.633541 16 1 0 3.866643 2.208189 2.512390 17 8 0 3.171497 1.843395 3.065934 18 1 0 -3.767692 -2.095018 2.529791 19 1 0 -2.238689 -1.999287 2.746797 20 8 0 -3.114144 -1.676712 3.096082 21 1 0 -1.343405 2.708783 4.111923 22 1 0 -1.939819 2.258984 2.760060 23 8 0 -1.566726 3.045513 3.239962 24 1 0 1.423151 -2.489172 4.391999 25 1 0 2.020101 -2.115210 3.015582 26 8 0 1.641140 -2.871891 3.537950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961235 0.000000 3 H 3.618136 3.079930 0.000000 4 H 2.206350 1.705852 1.560629 0.000000 5 O 3.165045 2.702435 0.971789 0.998820 0.000000 6 H 2.203126 1.705489 4.402889 3.239510 4.176777 7 H 3.611923 3.079437 5.502698 4.404764 5.245637 8 O 3.162071 2.702054 5.242141 4.176257 5.076576 9 H 3.608273 3.070907 3.860105 3.673349 4.281204 10 H 2.182924 1.696098 2.867828 2.290307 3.043625 11 O 3.140194 2.694270 3.158123 3.034883 3.596964 12 H 2.180941 1.694783 3.701944 2.290679 3.037806 13 H 3.606531 3.070839 3.902248 2.866019 3.160762 14 O 3.137362 2.693398 4.320654 3.042109 3.598105 15 H 4.066224 3.514611 2.204483 2.946178 3.012462 16 H 5.051723 4.648621 2.461691 3.668678 3.368520 17 O 4.718588 4.159911 1.988498 3.201595 2.941998 18 H 5.017600 4.626123 6.887203 5.664484 6.370669 19 H 4.059038 3.509972 5.421998 4.266062 4.893386 20 O 4.708781 4.158249 6.175021 5.074375 5.735071 21 H 5.122216 4.365475 5.223621 5.037820 5.581931 22 H 4.103840 3.504423 5.258351 4.641668 5.406050 23 O 4.750624 4.126225 5.382828 5.038768 5.699046 24 H 5.157926 4.409229 3.441747 3.429948 3.091079 25 H 4.099399 3.502632 2.318296 2.183500 1.704925 26 O 4.748289 4.130913 3.277288 3.055846 2.692891 6 7 8 9 10 6 H 0.000000 7 H 1.560579 0.000000 8 O 0.998903 0.971911 0.000000 9 H 2.868179 3.910467 3.163083 0.000000 10 H 2.293173 3.708270 3.040117 1.562483 0.000000 11 O 3.044286 4.327846 3.600213 0.972291 1.000184 12 H 2.289859 2.866150 3.043078 4.403257 3.239718 13 H 3.675549 3.863726 4.283497 5.483458 4.405524 14 O 3.035515 3.157557 3.597649 5.254979 4.186495 15 H 4.270098 5.432187 4.896257 2.309260 2.181879 16 H 5.681346 6.902010 6.383585 3.780193 3.504678 17 O 5.070078 6.171861 5.727226 3.276304 3.059190 18 H 3.652830 2.453997 3.359879 6.261115 5.783876 19 H 2.941368 2.198410 3.007259 5.369145 4.719738 20 O 3.198978 1.984599 2.938597 5.588821 5.182876 21 H 3.405030 3.433682 3.081262 2.373549 3.501978 22 H 2.187604 2.322945 1.708807 2.203687 2.948254 23 O 3.056385 3.278825 2.695631 1.984195 3.191164 24 H 5.099060 5.295483 5.648121 5.835640 5.062271 25 H 4.644945 5.267423 5.410541 5.306814 4.226888 26 O 5.054015 5.406784 5.717805 5.994808 4.995418 11 12 13 14 15 11 O 0.000000 12 H 4.185194 0.000000 13 H 5.255767 1.562494 0.000000 14 O 5.099431 1.000434 0.972386 0.000000 15 H 1.686158 4.722010 5.373967 5.521988 0.000000 16 H 3.062509 5.794155 6.262974 6.554786 1.549123 17 O 2.675955 5.176262 5.580670 5.888326 0.996230 18 H 6.548195 3.482997 3.771744 3.044127 7.418825 19 H 5.518305 2.179412 2.312848 1.687187 6.160321 20 O 5.896117 3.057700 3.285435 2.676318 6.658854 21 H 3.253049 5.008048 5.774768 5.543818 3.994964 22 H 3.013323 4.222313 5.301469 4.839279 4.267247 23 O 2.935976 4.980161 5.974436 5.620879 4.040698 24 H 5.598251 3.537091 2.392302 3.281479 5.031634 25 H 4.844336 2.942778 2.198414 3.007914 4.281466 26 O 5.638069 3.190784 1.980708 2.933818 5.136781 16 17 18 19 20 16 H 0.000000 17 O 0.960581 0.000000 18 H 8.763617 7.996930 0.000000 19 H 7.418416 6.643657 1.547290 0.000000 20 O 8.010278 7.204259 0.960620 0.996230 0.000000 21 H 5.472998 4.714587 5.608637 4.983074 4.837356 22 H 5.811964 5.137298 4.727734 4.268767 4.120880 23 O 5.545446 4.891434 5.636812 5.113194 4.971380 24 H 5.618611 4.856573 5.528836 4.044224 4.788166 25 H 4.728076 4.122960 5.808180 4.268838 5.153565 26 O 5.640201 4.979831 5.556562 4.054681 4.923050 21 22 23 24 25 21 H 0.000000 22 H 1.544527 0.000000 23 O 0.961029 0.994049 0.000000 24 H 5.894998 6.042994 6.395255 0.000000 25 H 5.982144 5.905915 6.288778 1.546195 0.000000 26 O 6.354595 6.305098 6.737572 0.960933 0.994509 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008249 0.000475 2.349048 2 8 0 -0.003305 -0.000877 1.387827 3 1 0 2.253162 1.572536 0.002656 4 1 0 0.975549 1.289819 0.853149 5 8 0 1.526080 2.025478 0.461534 6 1 0 -0.978907 -1.293691 0.853481 7 1 0 -2.257673 -1.578980 0.005675 8 8 0 -1.526867 -2.030523 0.460255 9 1 0 1.597954 -2.231543 0.012846 10 1 0 1.292086 -0.978137 0.894192 11 8 0 2.038333 -1.534208 0.527764 12 1 0 -1.293140 0.974346 0.880329 13 1 0 -1.593763 2.227268 -0.003526 14 8 0 -2.037478 1.530369 0.509294 15 1 0 3.050151 -0.461838 -0.290391 16 1 0 4.373350 0.330214 -0.143494 17 8 0 3.587955 0.273444 -0.693628 18 1 0 -4.365452 -0.328284 -0.117327 19 1 0 -3.042233 0.450325 -0.309591 20 8 0 -3.594469 -0.287002 -0.688879 21 1 0 0.303448 -2.901075 -1.860577 22 1 0 -0.430817 -2.921009 -0.501894 23 8 0 0.311922 -3.345212 -1.008376 24 1 0 -0.281834 2.964796 -1.863096 25 1 0 0.433943 2.921246 -0.493247 26 8 0 -0.305618 3.363973 -0.989320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6881628 0.6230261 0.3811022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.3045483820 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775444614 A.U. after 6 cycles Convg = 0.7677D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000050388 -0.000015479 -0.000006496 2 8 0.000016798 0.000057918 0.000232992 3 1 0.000068827 0.000125583 -0.000143637 4 1 0.000026133 0.000343871 -0.000263426 5 8 -0.000124296 -0.000202815 0.000224689 6 1 -0.000084622 -0.000237795 -0.000088960 7 1 -0.000119778 0.000009292 -0.000101968 8 8 0.000088898 0.000184136 0.000043073 9 1 0.000014231 0.000013081 0.000032900 10 1 -0.000505953 0.000117677 -0.000035819 11 8 0.000358412 0.000011337 -0.000148105 12 1 0.000459587 -0.000279743 -0.000062845 13 1 -0.000034780 -0.000147807 -0.000063527 14 8 -0.000187594 0.000299062 0.000126924 15 1 -0.000272473 -0.000346070 0.000362569 16 1 0.000017492 -0.000079241 -0.000013035 17 8 0.000138314 0.000213657 -0.000194393 18 1 -0.000023280 0.000077973 0.000006991 19 1 -0.000128747 0.000054195 -0.000066596 20 8 0.000136194 -0.000124097 0.000062925 21 1 -0.000060600 0.000021923 0.000018426 22 1 0.000142636 -0.000163149 0.000135317 23 8 -0.000022520 0.000109651 -0.000095585 24 1 -0.000028738 0.000028647 -0.000008584 25 1 0.000075236 -0.000120479 0.000032613 26 8 0.000000236 0.000048673 0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505953 RMS 0.000161801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117489 RMS 0.000038362 Search for a local minimum. Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 Trust test= 1.67D+00 RLast= 2.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00065 0.00303 0.00412 0.00499 Eigenvalues --- 0.00501 0.00579 0.00599 0.00677 0.00775 Eigenvalues --- 0.00808 0.00825 0.00948 0.01564 0.01900 Eigenvalues --- 0.02127 0.02363 0.03067 0.04530 0.04703 Eigenvalues --- 0.04899 0.05184 0.05755 0.06140 0.06627 Eigenvalues --- 0.07731 0.08071 0.08490 0.08790 0.08902 Eigenvalues --- 0.09147 0.09308 0.09527 0.09840 0.10186 Eigenvalues --- 0.10336 0.10768 0.12081 0.12784 0.13707 Eigenvalues --- 0.14524 0.15007 0.15608 0.15944 0.16832 Eigenvalues --- 0.17519 0.17747 0.18675 0.19136 0.19470 Eigenvalues --- 0.20277 0.20815 0.21211 0.22663 0.23409 Eigenvalues --- 0.39523 0.42898 0.43958 0.44419 0.46052 Eigenvalues --- 0.48074 0.48619 0.49904 0.51239 0.53514 Eigenvalues --- 0.53705 0.54176 0.54518 0.55254 0.55342 Eigenvalues --- 0.55506 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.15646330D-06. Quartic linear search produced a step of 0.77334. Iteration 1 RMS(Cart)= 0.00192758 RMS(Int)= 0.00005722 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81647 0.00001 0.00000 0.00003 0.00003 1.81650 R2 3.22359 -0.00010 0.00116 -0.00264 -0.00148 3.22211 R3 3.22291 -0.00001 0.00128 -0.00011 0.00117 3.22408 R4 3.20516 -0.00004 0.00096 0.00019 0.00115 3.20631 R5 3.20268 0.00002 0.00091 0.00201 0.00292 3.20560 R6 1.83641 -0.00001 0.00010 0.00003 0.00013 1.83654 R7 3.75772 -0.00008 -0.00065 0.00125 0.00060 3.75831 R8 1.88750 0.00008 -0.00008 0.00038 0.00030 1.88780 R9 3.22184 0.00006 0.00071 0.00036 0.00107 3.22291 R10 1.88765 0.00002 -0.00003 0.00010 0.00007 1.88773 R11 1.83665 -0.00001 -0.00001 -0.00003 -0.00004 1.83661 R12 3.75035 0.00000 0.00018 0.00120 0.00138 3.75173 R13 3.22918 0.00001 -0.00058 0.00068 0.00011 3.22928 R14 1.83736 0.00000 -0.00004 -0.00001 -0.00005 1.83732 R15 3.74959 -0.00001 0.00129 -0.00031 0.00098 3.75056 R16 1.89007 0.00002 -0.00008 -0.00003 -0.00011 1.88996 R17 3.18638 0.00001 -0.00052 0.00058 0.00006 3.18643 R18 1.89055 -0.00005 -0.00003 -0.00032 -0.00035 1.89019 R19 1.83754 0.00000 0.00001 0.00000 0.00000 1.83755 R20 3.74300 0.00002 0.00092 -0.00012 0.00080 3.74380 R21 3.18832 0.00003 -0.00032 0.00111 0.00080 3.18912 R22 1.88260 -0.00001 0.00007 -0.00010 -0.00004 1.88256 R23 1.81523 -0.00001 0.00003 0.00003 0.00006 1.81530 R24 1.81531 -0.00002 0.00004 0.00001 0.00005 1.81536 R25 1.88260 -0.00007 0.00005 -0.00021 -0.00016 1.88245 R26 1.81608 -0.00001 0.00001 0.00000 0.00001 1.81609 R27 1.87848 0.00002 0.00006 -0.00003 0.00002 1.87850 R28 1.81590 0.00001 -0.00001 -0.00001 -0.00002 1.81588 R29 1.87935 -0.00003 -0.00010 -0.00006 -0.00016 1.87919 A1 1.89159 -0.00006 -0.00019 -0.00115 -0.00134 1.89025 A2 1.88749 -0.00001 0.00030 -0.00006 0.00024 1.88773 A3 1.87106 -0.00001 0.00014 -0.00059 -0.00045 1.87062 A4 1.86996 -0.00002 -0.00002 -0.00039 -0.00041 1.86955 A5 2.50410 0.00007 -0.00010 0.00121 0.00110 2.50520 A6 1.47714 0.00003 0.00017 0.00020 0.00037 1.47750 A7 1.47813 0.00001 0.00034 0.00044 0.00078 1.47892 A8 1.47961 0.00000 -0.00010 0.00043 0.00034 1.47995 A9 1.47768 0.00003 -0.00055 0.00020 -0.00035 1.47733 A10 2.54216 0.00003 -0.00013 0.00098 0.00086 2.54302 A11 2.90469 0.00007 -0.00014 0.00056 0.00041 2.90510 A12 3.05730 -0.00012 -0.00086 -0.00135 -0.00222 3.05508 A13 1.82786 -0.00003 -0.00005 -0.00039 -0.00045 1.82740 A14 2.04848 0.00001 0.00057 0.00017 0.00074 2.04921 A15 1.82706 0.00007 0.00011 0.00119 0.00131 1.82837 A16 3.05541 -0.00007 -0.00038 -0.00077 -0.00116 3.05425 A17 2.90707 -0.00004 -0.00017 -0.00081 -0.00099 2.90608 A18 1.82750 0.00002 0.00044 0.00031 0.00074 1.82825 A19 1.82781 0.00000 0.00028 -0.00013 0.00015 1.82796 A20 2.04998 0.00000 0.00054 0.00035 0.00089 2.05087 A21 2.89064 -0.00001 0.00057 -0.00108 -0.00052 2.89013 A22 3.06162 -0.00002 0.00053 -0.00015 0.00038 3.06200 A23 1.82847 0.00004 -0.00051 -0.00046 -0.00098 1.82750 A24 2.06117 0.00002 -0.00032 0.00225 0.00193 2.06310 A25 1.84616 -0.00004 -0.00060 0.00025 -0.00036 1.84580 A26 3.06556 -0.00007 0.00040 -0.00084 -0.00044 3.06512 A27 2.89826 -0.00008 0.00042 -0.00057 -0.00016 2.89810 A28 1.82803 0.00009 -0.00087 -0.00001 -0.00088 1.82716 A29 1.84139 -0.00002 0.00027 -0.00004 0.00023 1.84162 A30 2.06526 0.00000 -0.00024 0.00154 0.00130 2.06657 A31 2.99822 0.00005 0.00018 -0.00020 -0.00003 2.99819 A32 1.54887 -0.00004 0.00042 -0.00106 -0.00064 1.54823 A33 1.88566 -0.00005 0.00055 -0.00595 -0.00540 1.88027 A34 1.82678 0.00005 -0.00025 -0.00025 -0.00050 1.82627 A35 2.99099 0.00010 0.00065 0.00037 0.00101 2.99200 A36 1.88011 -0.00006 -0.00025 -0.00416 -0.00441 1.87570 A37 1.54598 -0.00002 -0.00036 -0.00054 -0.00090 1.54509 A38 1.82366 0.00005 -0.00016 -0.00013 -0.00029 1.82337 A39 2.98992 0.00010 0.00050 0.00056 0.00105 2.99097 A40 1.77493 0.00007 0.00063 -0.00045 0.00017 1.77510 A41 1.55332 -0.00008 -0.00017 -0.00041 -0.00059 1.55274 A42 1.82142 0.00000 0.00002 -0.00016 -0.00014 1.82128 A43 2.99723 -0.00005 -0.00012 -0.00014 -0.00026 2.99696 A44 1.80314 -0.00004 -0.00131 0.00068 -0.00063 1.80251 A45 1.55068 0.00003 0.00024 0.00039 0.00063 1.55132 A46 1.82372 -0.00002 0.00009 0.00010 0.00018 1.82390 D1 -3.06634 0.00000 0.00117 0.00735 0.00852 -3.05782 D2 0.07385 0.00001 0.00084 0.00746 0.00831 0.08216 D3 1.36034 0.00000 0.00097 0.00791 0.00888 1.36922 D4 -1.21068 -0.00002 0.00126 0.00708 0.00834 -1.20234 D5 -3.07173 0.00001 0.00122 0.00659 0.00781 -3.06392 D6 0.07126 0.00000 0.00155 0.00648 0.00802 0.07929 D7 -1.21444 -0.00001 0.00134 0.00610 0.00744 -1.20700 D8 1.35594 0.00002 0.00141 0.00694 0.00835 1.36429 D9 -3.07459 0.00003 0.00279 0.00670 0.00949 -3.06509 D10 -1.19652 -0.00003 0.00264 0.00556 0.00820 -1.18832 D11 1.33409 0.00004 0.00251 0.00664 0.00915 1.34323 D12 0.06727 0.00001 0.00361 0.00614 0.00975 0.07702 D13 -3.06851 -0.00001 0.00296 0.00646 0.00942 -3.05910 D14 1.33631 0.00006 0.00306 0.00753 0.01059 1.34690 D15 -1.19458 -0.00001 0.00310 0.00646 0.00957 -1.18501 D16 0.07281 0.00001 0.00214 0.00703 0.00916 0.08198 D17 -0.22933 0.00006 0.00232 -0.00747 -0.00515 -0.23448 D18 -2.24594 -0.00002 0.00191 -0.00877 -0.00686 -2.25280 D19 0.20517 0.00002 -0.00129 0.00958 0.00829 0.21346 D20 -1.62783 -0.00001 -0.00120 0.01058 0.00937 -1.61846 D21 -1.21109 -0.00004 -0.00159 -0.00742 -0.00901 -1.22010 D22 0.95441 -0.00001 -0.00091 -0.00683 -0.00774 0.94667 D23 2.18282 0.00001 -0.00117 0.00696 0.00580 2.18862 D24 0.16577 -0.00001 -0.00149 0.00653 0.00505 0.17082 D25 -1.22192 -0.00001 -0.00156 -0.00632 -0.00789 -1.22981 D26 0.94549 0.00001 -0.00058 -0.00583 -0.00641 0.93908 D27 -0.20889 0.00001 0.00177 -0.00754 -0.00577 -0.21466 D28 -2.22700 -0.00001 0.00082 -0.00779 -0.00697 -2.23397 D29 -1.61221 -0.00004 -0.00190 0.00989 0.00799 -1.60422 D30 0.21622 0.00000 -0.00220 0.00933 0.00714 0.22336 D31 0.06773 -0.00002 0.00321 -0.00968 -0.00647 0.06126 D32 2.08567 0.00001 0.00425 -0.00920 -0.00495 2.08072 D33 0.29394 0.00000 -0.00361 0.01483 0.01122 0.30516 D34 -1.75421 0.00001 -0.00228 0.01357 0.01130 -1.74292 D35 1.34597 0.00001 0.00432 -0.01548 -0.01116 1.33480 D36 -0.47719 0.00002 0.00431 -0.01521 -0.01090 -0.48809 D37 -1.13564 -0.00001 -0.00238 -0.00876 -0.01114 -1.14679 D38 1.05457 0.00001 -0.00335 -0.00626 -0.00960 1.04496 D39 2.40502 0.00002 0.00459 0.01169 0.01627 2.42129 D40 0.36631 -0.00001 0.00587 0.01078 0.01665 0.38296 D41 -1.14065 -0.00002 -0.00292 -0.00791 -0.01083 -1.15148 D42 1.05159 0.00002 -0.00351 -0.00615 -0.00966 1.04194 D43 0.22305 0.00003 0.00121 -0.00052 0.00069 0.22374 D44 -1.82106 -0.00001 0.00164 -0.00133 0.00030 -1.82076 D45 1.44100 -0.00002 -0.00132 0.00289 0.00157 1.44257 D46 -0.38499 0.00000 -0.00141 0.00267 0.00125 -0.38374 D47 0.56651 -0.00007 -0.00111 0.00862 0.00751 0.57401 D48 2.60351 0.00003 -0.00215 0.00947 0.00731 2.61082 D49 -0.32180 -0.00001 -0.00529 -0.01158 -0.01687 -0.33867 D50 1.56889 -0.00007 -0.00462 -0.01804 -0.02266 1.54622 D51 -0.52581 0.00002 0.00189 -0.01037 -0.00848 -0.53430 D52 1.35817 -0.00005 0.00153 -0.01483 -0.01330 1.34487 D53 0.15405 -0.00001 -0.00438 0.01076 0.00639 0.16044 D54 -1.62302 -0.00005 -0.00498 0.01134 0.00637 -1.61666 D55 0.03625 -0.00002 0.00102 -0.00761 -0.00659 0.02966 D56 -1.76937 0.00002 0.00230 -0.00842 -0.00612 -1.77548 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010413 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-2.651972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.086919 -0.057090 0.045853 2 8 0 0.071655 -0.011487 1.005898 3 1 0 2.794284 -0.005575 2.443439 4 1 0 1.591747 -0.516620 1.590204 5 8 0 2.449844 -0.805554 2.012278 6 1 0 -1.468124 0.543493 1.487440 7 1 0 -2.706082 0.108047 2.332837 8 8 0 -2.339762 0.868650 1.851313 9 1 0 0.139322 2.791480 2.259146 10 1 0 0.597329 1.541607 1.442229 11 8 0 0.903033 2.433686 1.775379 12 1 0 -0.470431 -1.517117 1.568704 13 1 0 -0.042505 -2.686419 2.511512 14 8 0 -0.788855 -2.375657 1.971208 15 1 0 2.323871 2.139345 2.634338 16 1 0 3.866028 2.205577 2.506879 17 8 0 3.172480 1.845244 3.065386 18 1 0 -3.768085 -2.093011 2.525111 19 1 0 -2.239814 -1.999890 2.746797 20 8 0 -3.115780 -1.678508 3.095664 21 1 0 -1.343480 2.709906 4.111520 22 1 0 -1.939721 2.259615 2.759826 23 8 0 -1.567324 3.046539 3.239649 24 1 0 1.423491 -2.492357 4.391888 25 1 0 2.020637 -2.115715 3.016247 26 8 0 1.642060 -2.873416 3.537256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961249 0.000000 3 H 3.616753 3.078842 0.000000 4 H 2.204699 1.705067 1.560536 0.000000 5 O 3.163929 2.701690 0.971856 0.998980 0.000000 6 H 2.203867 1.706107 4.402673 3.239939 4.176824 7 H 3.613643 3.080726 5.502651 4.406023 5.246046 8 O 3.163141 2.702646 5.241499 4.176591 5.076337 9 H 3.607736 3.071128 3.860868 3.674308 4.282301 10 H 2.183167 1.696709 2.867543 2.290647 3.043999 11 O 3.140265 2.694839 3.158026 3.035279 3.597418 12 H 2.182062 1.696328 3.702471 2.292168 3.038271 13 H 3.606882 3.071671 3.903707 2.868382 3.162071 14 O 3.138427 2.694736 4.321941 3.044413 3.599457 15 H 4.065530 3.514309 2.204181 2.946247 3.012516 16 H 5.045590 4.643876 2.458018 3.663741 3.364091 17 O 4.717747 4.159814 1.988814 3.202074 2.942442 18 H 5.015252 4.624322 6.886853 5.664526 6.370493 19 H 4.059959 3.511035 5.423234 4.268332 4.894779 20 O 4.710374 4.160027 6.176808 5.077125 5.736894 21 H 5.121714 4.365028 5.222779 5.038160 5.581629 22 H 4.103663 3.504255 5.257566 4.641849 5.405773 23 O 4.750723 4.126429 5.382655 5.039494 5.699360 24 H 5.158001 4.409887 3.443778 3.432387 3.092127 25 H 4.098835 3.502543 2.319338 2.185097 1.705489 26 O 4.747637 4.130931 3.278501 3.057456 2.693349 6 7 8 9 10 6 H 0.000000 7 H 1.561041 0.000000 8 O 0.998942 0.971892 0.000000 9 H 2.869296 3.911849 3.163773 0.000000 10 H 2.294422 3.709556 3.040843 1.561827 0.000000 11 O 3.046001 4.329557 3.601502 0.972266 1.000123 12 H 2.290874 2.867610 3.044035 4.405963 3.242207 13 H 3.676063 3.864660 4.283896 5.486722 4.407829 14 O 3.035930 3.158372 3.597946 5.257730 4.188829 15 H 4.270988 5.433001 4.896658 2.310477 2.181595 16 H 5.679345 6.900910 6.381925 3.780608 3.501246 17 O 5.071457 6.173490 5.728221 3.278022 3.059123 18 H 3.649347 2.451423 3.356419 6.260736 5.782726 19 H 2.941137 2.198219 3.006727 5.371715 4.721598 20 O 3.199757 1.985330 2.939155 5.592517 5.185573 21 H 3.405096 3.433667 3.080801 2.374162 3.500968 22 H 2.187796 2.323548 1.708863 2.203629 2.947579 23 O 3.057011 3.279301 2.695799 1.984713 3.190809 24 H 5.100356 5.296712 5.649156 5.840942 5.065165 25 H 4.645437 5.268210 5.410784 5.309718 4.228397 26 O 5.054726 5.407965 5.718424 5.998569 4.997303 11 12 13 14 15 11 O 0.000000 12 H 4.187835 0.000000 13 H 5.258460 1.561817 0.000000 14 O 5.102020 1.000247 0.972388 0.000000 15 H 1.686188 4.723708 5.376134 5.523952 0.000000 16 H 3.060469 5.791675 6.261651 6.553059 1.548832 17 O 2.675962 5.178449 5.583805 5.891130 0.996210 18 H 6.547703 3.481506 3.772567 3.043436 7.418672 19 H 5.520665 2.179837 2.314054 1.687608 6.162235 20 O 5.899504 3.058680 3.286660 2.676751 6.661728 21 H 3.252795 5.009576 5.776926 5.545403 3.994630 22 H 3.013418 4.223896 5.303239 4.840678 4.267134 23 O 2.936382 4.982187 5.976793 5.622736 4.041139 24 H 5.602044 3.536722 2.392200 3.281430 5.035109 25 H 4.846219 2.942639 2.199322 3.008808 4.282912 26 O 5.640541 3.190199 1.981131 2.934216 5.138862 16 17 18 19 20 16 H 0.000000 17 O 0.960613 0.000000 18 H 8.761157 7.998324 0.000000 19 H 7.417872 6.646765 1.547070 0.000000 20 O 8.011144 7.208326 0.960648 0.996148 0.000000 21 H 5.474322 4.715499 5.609225 4.984783 4.840577 22 H 5.811508 5.138061 4.726876 4.270084 4.123678 23 O 5.546665 4.892772 5.636389 5.114841 4.974386 24 H 5.620483 4.861415 5.531436 4.045819 4.790357 25 H 4.726360 4.125331 5.809564 4.270535 5.155603 26 O 5.639493 4.983032 5.559059 4.056701 4.925429 21 22 23 24 25 21 H 0.000000 22 H 1.544455 0.000000 23 O 0.961034 0.994061 0.000000 24 H 5.899006 6.046161 6.399375 0.000000 25 H 5.983605 5.907090 6.290647 1.546231 0.000000 26 O 6.357414 6.307264 6.740519 0.960923 0.994426 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006798 0.001212 2.347963 2 8 0 -0.002425 -0.000555 1.386725 3 1 0 2.250173 1.576015 0.001267 4 1 0 0.974139 1.291360 0.853313 5 8 0 1.522507 2.028071 0.460235 6 1 0 -0.976848 -1.295309 0.852949 7 1 0 -2.254967 -1.583552 0.004317 8 8 0 -1.523122 -2.033128 0.459132 9 1 0 1.603050 -2.230211 0.014531 10 1 0 1.294939 -0.976359 0.893296 11 8 0 2.042539 -1.530926 0.527513 12 1 0 -1.295674 0.973113 0.879766 13 1 0 -1.599197 2.225058 -0.003286 14 8 0 -2.041557 1.526921 0.509024 15 1 0 3.051594 -0.456367 -0.291241 16 1 0 4.370688 0.340759 -0.138059 17 8 0 3.589126 0.279769 -0.693235 18 1 0 -4.363990 -0.339383 -0.112041 19 1 0 -3.044496 0.443914 -0.309041 20 8 0 -3.596336 -0.293877 -0.687785 21 1 0 0.309758 -2.901527 -1.859870 22 1 0 -0.424464 -2.922404 -0.501260 23 8 0 0.318739 -3.345816 -1.007748 24 1 0 -0.289645 2.966947 -1.862666 25 1 0 0.428001 2.922846 -0.493771 26 8 0 -0.312754 3.365028 -0.988382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6880102 0.6226568 0.3808074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2067820762 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775448258 A.U. after 7 cycles Convg = 0.3673D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029397 -0.000006230 -0.000004797 2 8 -0.000014156 0.000048972 0.000195838 3 1 0.000071062 0.000050221 -0.000144321 4 1 0.000017365 0.000268864 -0.000153045 5 8 -0.000124052 -0.000096904 0.000194969 6 1 -0.000109847 -0.000259297 -0.000013566 7 1 -0.000061889 -0.000009918 -0.000111583 8 8 0.000118654 0.000218502 -0.000029247 9 1 0.000052157 0.000077015 0.000117774 10 1 -0.000442663 0.000057761 -0.000088298 11 8 0.000240616 -0.000032360 -0.000175762 12 1 0.000416418 -0.000190202 -0.000103776 13 1 -0.000049953 -0.000194466 -0.000034457 14 8 -0.000109025 0.000321855 0.000122028 15 1 -0.000237023 -0.000316654 0.000369439 16 1 0.000014866 -0.000072614 0.000016118 17 8 0.000128002 0.000198277 -0.000230207 18 1 -0.000018932 0.000072208 0.000031943 19 1 -0.000115887 0.000008179 -0.000043992 20 8 0.000119498 -0.000088025 0.000018601 21 1 -0.000050073 0.000027735 0.000011338 22 1 0.000124139 -0.000144318 0.000183684 23 8 -0.000031119 0.000081797 -0.000141159 24 1 -0.000022424 0.000040560 -0.000004845 25 1 0.000075328 -0.000085866 -0.000007383 26 8 -0.000020458 0.000024907 0.000024703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442663 RMS 0.000146277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122680 RMS 0.000036134 Search for a local minimum. Step number 37 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 Trust test= 1.37D+00 RLast= 7.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00065 0.00288 0.00381 0.00500 Eigenvalues --- 0.00501 0.00579 0.00601 0.00677 0.00774 Eigenvalues --- 0.00792 0.00823 0.00952 0.01545 0.01766 Eigenvalues --- 0.01947 0.02282 0.03100 0.04513 0.04663 Eigenvalues --- 0.04930 0.05104 0.05754 0.06110 0.06584 Eigenvalues --- 0.07733 0.08008 0.08513 0.08651 0.08825 Eigenvalues --- 0.09167 0.09203 0.09509 0.09765 0.10219 Eigenvalues --- 0.10366 0.10760 0.12143 0.12788 0.13748 Eigenvalues --- 0.14747 0.14793 0.15587 0.15720 0.16817 Eigenvalues --- 0.17612 0.17704 0.18583 0.18818 0.19383 Eigenvalues --- 0.20268 0.20767 0.21175 0.22211 0.23292 Eigenvalues --- 0.39414 0.42835 0.44279 0.44462 0.46115 Eigenvalues --- 0.48084 0.48766 0.49909 0.51303 0.53523 Eigenvalues --- 0.53731 0.54176 0.54711 0.55256 0.55365 Eigenvalues --- 0.55553 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.91352576D-06. Quartic linear search produced a step of 0.55027. Iteration 1 RMS(Cart)= 0.00298131 RMS(Int)= 0.00005584 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81650 0.00001 0.00002 0.00000 0.00002 1.81652 R2 3.22211 -0.00008 -0.00082 0.00230 0.00148 3.22359 R3 3.22408 -0.00004 0.00064 0.00179 0.00244 3.22651 R4 3.20631 -0.00008 0.00063 0.00020 0.00083 3.20715 R5 3.20560 -0.00003 0.00161 -0.00078 0.00083 3.20643 R6 1.83654 -0.00007 0.00007 0.00009 0.00016 1.83670 R7 3.75831 -0.00007 0.00033 -0.00240 -0.00207 3.75625 R8 1.88780 0.00004 0.00017 -0.00024 -0.00008 1.88772 R9 3.22291 0.00003 0.00059 0.00205 0.00264 3.22554 R10 1.88773 -0.00005 0.00004 -0.00021 -0.00017 1.88756 R11 1.83661 -0.00003 -0.00002 -0.00001 -0.00003 1.83658 R12 3.75173 0.00000 0.00076 0.00013 0.00089 3.75262 R13 3.22928 0.00002 0.00006 -0.00141 -0.00135 3.22793 R14 1.83732 0.00002 -0.00003 -0.00005 -0.00008 1.83724 R15 3.75056 -0.00003 0.00054 0.00288 0.00341 3.75398 R16 1.88996 0.00003 -0.00006 -0.00003 -0.00009 1.88987 R17 3.18643 0.00004 0.00003 -0.00107 -0.00103 3.18540 R18 1.89019 -0.00003 -0.00019 0.00007 -0.00012 1.89007 R19 1.83755 -0.00001 0.00000 -0.00005 -0.00005 1.83750 R20 3.74380 -0.00001 0.00044 0.00275 0.00319 3.74698 R21 3.18912 0.00002 0.00044 -0.00103 -0.00059 3.18852 R22 1.88256 -0.00001 -0.00002 0.00015 0.00014 1.88270 R23 1.81530 -0.00003 0.00003 -0.00002 0.00001 1.81531 R24 1.81536 -0.00004 0.00003 -0.00003 0.00000 1.81536 R25 1.88245 -0.00007 -0.00009 0.00004 -0.00005 1.88240 R26 1.81609 -0.00001 0.00001 -0.00002 -0.00001 1.81608 R27 1.87850 0.00000 0.00001 0.00017 0.00018 1.87869 R28 1.81588 0.00002 -0.00001 0.00003 0.00002 1.81590 R29 1.87919 0.00000 -0.00009 -0.00023 -0.00032 1.87888 A1 1.89025 -0.00003 -0.00074 -0.00105 -0.00178 1.88847 A2 1.88773 0.00000 0.00013 0.00061 0.00074 1.88848 A3 1.87062 -0.00001 -0.00025 0.00062 0.00038 1.87099 A4 1.86955 -0.00002 -0.00022 0.00018 -0.00004 1.86951 A5 2.50520 0.00003 0.00061 0.00043 0.00104 2.50624 A6 1.47750 0.00003 0.00020 0.00102 0.00122 1.47872 A7 1.47892 -0.00001 0.00043 0.00021 0.00064 1.47956 A8 1.47995 -0.00002 0.00018 -0.00094 -0.00075 1.47920 A9 1.47733 0.00005 -0.00019 -0.00053 -0.00073 1.47660 A10 2.54302 0.00004 0.00047 -0.00081 -0.00034 2.54268 A11 2.90510 0.00005 0.00022 0.00007 0.00028 2.90537 A12 3.05508 -0.00007 -0.00122 -0.00224 -0.00346 3.05162 A13 1.82740 -0.00001 -0.00025 0.00045 0.00018 1.82758 A14 2.04921 -0.00001 0.00041 0.00138 0.00178 2.05100 A15 1.82837 0.00006 0.00072 0.00051 0.00124 1.82960 A16 3.05425 -0.00004 -0.00064 -0.00106 -0.00170 3.05255 A17 2.90608 0.00000 -0.00055 0.00042 -0.00014 2.90594 A18 1.82825 -0.00002 0.00041 0.00096 0.00136 1.82961 A19 1.82796 0.00003 0.00009 0.00103 0.00111 1.82908 A20 2.05087 -0.00001 0.00049 0.00130 0.00180 2.05267 A21 2.89013 -0.00004 -0.00028 0.00213 0.00182 2.89195 A22 3.06200 -0.00004 0.00021 0.00090 0.00110 3.06310 A23 1.82750 0.00007 -0.00054 0.00030 -0.00026 1.82724 A24 2.06310 0.00001 0.00106 -0.00161 -0.00053 2.06257 A25 1.84580 -0.00004 -0.00020 -0.00174 -0.00194 1.84386 A26 3.06512 -0.00007 -0.00024 0.00010 -0.00015 3.06496 A27 2.89810 -0.00010 -0.00009 0.00004 -0.00006 2.89803 A28 1.82716 0.00012 -0.00048 -0.00038 -0.00086 1.82629 A29 1.84162 -0.00002 0.00013 0.00091 0.00103 1.84265 A30 2.06657 -0.00002 0.00072 -0.00106 -0.00035 2.06621 A31 2.99819 0.00004 -0.00002 0.00139 0.00136 2.99955 A32 1.54823 -0.00002 -0.00035 0.00087 0.00051 1.54874 A33 1.88027 -0.00004 -0.00297 0.00455 0.00158 1.88185 A34 1.82627 0.00005 -0.00028 0.00037 0.00009 1.82636 A35 2.99200 0.00006 0.00056 0.00238 0.00293 2.99493 A36 1.87570 -0.00004 -0.00243 0.00124 -0.00119 1.87451 A37 1.54509 -0.00002 -0.00049 -0.00084 -0.00135 1.54374 A38 1.82337 0.00006 -0.00016 0.00078 0.00062 1.82399 A39 2.99097 0.00007 0.00058 0.00167 0.00223 2.99320 A40 1.77510 0.00006 0.00009 0.00438 0.00448 1.77958 A41 1.55274 -0.00008 -0.00032 -0.00131 -0.00166 1.55108 A42 1.82128 0.00001 -0.00008 0.00037 0.00030 1.82158 A43 2.99696 -0.00004 -0.00014 -0.00097 -0.00111 2.99585 A44 1.80251 -0.00003 -0.00035 -0.00477 -0.00512 1.79739 A45 1.55132 0.00001 0.00035 -0.00003 0.00031 1.55163 A46 1.82390 -0.00003 0.00010 -0.00038 -0.00028 1.82362 D1 -3.05782 0.00000 0.00469 -0.00629 -0.00160 -3.05942 D2 0.08216 0.00002 0.00457 -0.00689 -0.00232 0.07984 D3 1.36922 0.00000 0.00489 -0.00728 -0.00239 1.36684 D4 -1.20234 -0.00003 0.00459 -0.00604 -0.00145 -1.20379 D5 -3.06392 0.00001 0.00430 -0.00412 0.00017 -3.06375 D6 0.07929 -0.00001 0.00442 -0.00353 0.00089 0.08018 D7 -1.20700 -0.00001 0.00410 -0.00376 0.00034 -1.20666 D8 1.36429 0.00002 0.00459 -0.00415 0.00045 1.36474 D9 -3.06509 0.00002 0.00522 0.00229 0.00751 -3.05758 D10 -1.18832 0.00000 0.00451 0.00149 0.00600 -1.18232 D11 1.34323 0.00003 0.00503 0.00192 0.00695 1.35019 D12 0.07702 0.00000 0.00536 0.00393 0.00929 0.08631 D13 -3.05910 0.00000 0.00518 0.00134 0.00652 -3.05258 D14 1.34690 0.00003 0.00583 0.00237 0.00820 1.35510 D15 -1.18501 0.00001 0.00526 0.00182 0.00708 -1.17793 D16 0.08198 0.00002 0.00504 -0.00030 0.00474 0.08672 D17 -0.23448 0.00004 -0.00284 0.01894 0.01610 -0.21838 D18 -2.25280 -0.00002 -0.00378 0.01724 0.01346 -2.23934 D19 0.21346 0.00001 0.00456 -0.01564 -0.01108 0.20238 D20 -1.61846 -0.00003 0.00516 -0.01659 -0.01144 -1.62990 D21 -1.22010 -0.00002 -0.00496 0.00231 -0.00264 -1.22274 D22 0.94667 -0.00001 -0.00426 0.00437 0.00011 0.94678 D23 2.18862 0.00002 0.00319 -0.00891 -0.00573 2.18289 D24 0.17082 0.00000 0.00278 -0.01057 -0.00779 0.16303 D25 -1.22981 -0.00001 -0.00434 0.00172 -0.00262 -1.23243 D26 0.93908 -0.00001 -0.00353 0.00420 0.00068 0.93976 D27 -0.21466 0.00001 -0.00318 0.01575 0.01258 -0.20208 D28 -2.23397 -0.00001 -0.00384 0.01307 0.00924 -2.22472 D29 -1.60422 -0.00005 0.00439 -0.01785 -0.01346 -1.61768 D30 0.22336 0.00001 0.00393 -0.01723 -0.01329 0.21007 D31 0.06126 0.00000 -0.00356 0.01964 0.01609 0.07735 D32 2.08072 0.00000 -0.00272 0.02228 0.01956 2.10029 D33 0.30516 0.00000 0.00618 -0.02640 -0.02024 0.28493 D34 -1.74292 -0.00001 0.00622 -0.02348 -0.01727 -1.76019 D35 1.33480 0.00001 -0.00614 0.02841 0.02226 1.35706 D36 -0.48809 0.00002 -0.00600 0.02816 0.02215 -0.46594 D37 -1.14679 -0.00002 -0.00613 0.00211 -0.00403 -1.15082 D38 1.04496 0.00001 -0.00529 -0.00052 -0.00581 1.03916 D39 2.42129 0.00004 0.00895 -0.00131 0.00763 2.42892 D40 0.38296 -0.00003 0.00916 0.00055 0.00971 0.39267 D41 -1.15148 -0.00001 -0.00596 -0.00011 -0.00607 -1.15754 D42 1.04194 0.00002 -0.00531 -0.00107 -0.00639 1.03554 D43 0.22374 0.00002 0.00038 0.00521 0.00559 0.22933 D44 -1.82076 -0.00003 0.00017 0.00494 0.00512 -1.81564 D45 1.44257 -0.00003 0.00086 -0.00907 -0.00820 1.43437 D46 -0.38374 0.00000 0.00069 -0.00847 -0.00777 -0.39151 D47 0.57401 -0.00007 0.00413 -0.01883 -0.01470 0.55931 D48 2.61082 0.00005 0.00402 -0.01925 -0.01523 2.59559 D49 -0.33867 -0.00001 -0.00929 -0.00053 -0.00983 -0.34850 D50 1.54622 -0.00006 -0.01247 0.00443 -0.00805 1.53817 D51 -0.53430 0.00002 -0.00467 0.01998 0.01532 -0.51898 D52 1.34487 -0.00002 -0.00732 0.02109 0.01377 1.35863 D53 0.16044 0.00000 0.00352 -0.02323 -0.01971 0.14073 D54 -1.61666 -0.00004 0.00350 -0.02743 -0.02392 -1.64058 D55 0.02966 0.00000 -0.00363 0.01183 0.00819 0.03785 D56 -1.77548 0.00003 -0.00337 0.01679 0.01342 -1.76207 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013872 0.001800 NO RMS Displacement 0.002997 0.001200 NO Predicted change in Energy=-2.949201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.089378 -0.056618 0.045433 2 8 0 0.073462 -0.011408 1.005496 3 1 0 2.797518 -0.005972 2.440736 4 1 0 1.594706 -0.517735 1.588054 5 8 0 2.451725 -0.806832 2.012109 6 1 0 -1.467596 0.543314 1.487817 7 1 0 -2.706196 0.106853 2.333112 8 8 0 -2.338567 0.867994 1.853469 9 1 0 0.140261 2.790468 2.262648 10 1 0 0.597783 1.542151 1.443516 11 8 0 0.903183 2.434343 1.776495 12 1 0 -0.469639 -1.517512 1.567379 13 1 0 -0.043154 -2.686488 2.510267 14 8 0 -0.789068 -2.375865 1.969326 15 1 0 2.324617 2.137808 2.632638 16 1 0 3.866595 2.206679 2.503040 17 8 0 3.174408 1.844213 3.061864 18 1 0 -3.769616 -2.092964 2.526065 19 1 0 -2.240380 -2.000950 2.743980 20 8 0 -3.115418 -1.680380 3.095836 21 1 0 -1.350821 2.714648 4.115258 22 1 0 -1.939253 2.258361 2.761869 23 8 0 -1.569656 3.047373 3.240628 24 1 0 1.416521 -2.487773 4.392001 25 1 0 2.021148 -2.116498 3.018503 26 8 0 1.640797 -2.872438 3.540459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961259 0.000000 3 H 3.615807 3.079030 0.000000 4 H 2.204160 1.705851 1.560681 0.000000 5 O 3.164067 2.702241 0.971941 0.998940 0.000000 6 H 2.205574 1.707398 4.404652 3.242463 4.178379 7 H 3.615997 3.082701 5.505922 4.409419 5.248048 8 O 3.165252 2.703754 5.242906 4.178675 5.077116 9 H 3.608952 3.071710 3.861711 3.676235 4.283247 10 H 2.183844 1.697150 2.868791 2.293006 3.046000 11 O 3.140659 2.695287 3.159882 3.037841 3.599820 12 H 2.182437 1.696767 3.704297 2.293796 3.039279 13 H 3.606825 3.071480 3.906330 2.869939 3.163177 14 O 3.138780 2.695104 4.324606 3.046374 3.600893 15 H 4.062688 3.512039 2.203691 2.945477 3.011996 16 H 5.042788 4.642241 2.458176 3.663483 3.365132 17 O 4.714809 4.157865 1.987720 3.200996 2.941478 18 H 5.019170 4.627553 6.891303 5.668964 6.373646 19 H 4.060832 3.512046 5.426998 4.271297 4.896673 20 O 4.712990 4.162204 6.180259 5.080395 5.738522 21 H 5.130064 4.373851 5.235886 5.050860 5.593157 22 H 4.105301 3.505384 5.259974 4.644720 5.407239 23 O 4.753570 4.129381 5.388408 5.045214 5.704003 24 H 5.154074 4.405066 3.445856 3.431460 3.092102 25 H 4.100487 3.503867 2.321828 2.187254 1.706884 26 O 4.748784 4.131352 3.280857 3.059188 2.694473 6 7 8 9 10 6 H 0.000000 7 H 1.561778 0.000000 8 O 0.998854 0.971876 0.000000 9 H 2.869716 3.912681 3.163530 0.000000 10 H 2.294652 3.710490 3.040510 1.561602 0.000000 11 O 3.046296 4.330664 3.601156 0.972225 1.000075 12 H 2.291124 2.868291 3.043908 4.406140 3.242880 13 H 3.675059 3.863409 4.281898 5.485618 4.407964 14 O 3.035434 3.157786 3.596804 5.257442 4.189354 15 H 4.270118 5.433560 4.895388 2.309604 2.179627 16 H 5.679000 6.902153 6.381070 3.779440 3.499902 17 O 5.071308 6.175031 5.727663 3.277224 3.057661 18 H 3.650646 2.450977 3.356718 6.261344 5.784474 19 H 2.940819 2.197414 3.005576 5.371855 4.722281 20 O 3.200915 1.985803 2.939589 5.593043 5.186784 21 H 3.410538 3.437103 3.082445 2.379335 3.508562 22 H 2.187934 2.324010 1.708147 2.203800 2.947467 23 O 3.058280 3.280543 2.695390 1.986519 3.192663 24 H 5.093123 5.288469 5.639681 5.832908 5.060057 25 H 4.646390 5.268855 5.410325 5.309179 4.229925 26 O 5.053989 5.406497 5.715952 5.996075 4.997364 11 12 13 14 15 11 O 0.000000 12 H 4.188738 0.000000 13 H 5.258981 1.561228 0.000000 14 O 5.102842 1.000184 0.972363 0.000000 15 H 1.685642 4.722712 5.375421 5.523429 0.000000 16 H 3.059658 5.792062 6.263327 6.554369 1.548946 17 O 2.675610 5.178200 5.584283 5.891675 0.996282 18 H 6.549306 3.484260 3.773465 3.045268 7.419600 19 H 5.521761 2.180282 2.313523 1.687293 6.162866 20 O 5.900912 3.059878 3.285415 2.676683 6.662364 21 H 3.260202 5.017902 5.784311 5.552829 4.004965 22 H 3.013532 4.224191 5.301889 4.840156 4.267531 23 O 2.938439 4.984774 5.978361 5.624681 4.045036 24 H 5.597465 3.532350 2.389782 3.278185 5.031500 25 H 4.847947 2.944243 2.201031 3.010873 4.282535 26 O 5.640706 3.191051 1.982817 2.935861 5.137540 16 17 18 19 20 16 H 0.000000 17 O 0.960618 0.000000 18 H 8.763513 8.000494 0.000000 19 H 7.420063 6.648779 1.547422 0.000000 20 O 8.013060 7.210119 0.960645 0.996122 0.000000 21 H 5.484405 4.727049 5.611527 4.990850 4.844512 22 H 5.811844 5.139168 4.726506 4.269980 4.124146 23 O 5.550101 4.897519 5.636797 5.116844 4.976142 24 H 5.622180 4.860610 5.525722 4.040531 4.782300 25 H 4.728767 4.125424 5.811712 4.271925 5.155627 26 O 5.641617 4.982751 5.559599 4.056773 4.923441 21 22 23 24 25 21 H 0.000000 22 H 1.544705 0.000000 23 O 0.961026 0.994159 0.000000 24 H 5.899148 6.036915 6.393805 0.000000 25 H 5.992747 5.906779 6.293550 1.545935 0.000000 26 O 6.363623 6.304607 6.740999 0.960932 0.994258 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003423 0.002846 2.348524 2 8 0 -0.000298 0.000632 1.387273 3 1 0 2.253902 1.575757 0.002357 4 1 0 0.977420 1.293031 0.854639 5 8 0 1.525219 2.028730 0.458983 6 1 0 -0.977316 -1.293969 0.853747 7 1 0 -2.257208 -1.580991 0.006015 8 8 0 -1.524151 -2.030636 0.458774 9 1 0 1.601203 -2.230385 0.011349 10 1 0 1.295096 -0.977558 0.891874 11 8 0 2.041847 -1.533193 0.526111 12 1 0 -1.294061 0.974985 0.881476 13 1 0 -1.597968 2.225749 -0.002075 14 8 0 -2.040380 1.528540 0.511404 15 1 0 3.050715 -0.457828 -0.290689 16 1 0 4.371909 0.335837 -0.136490 17 8 0 3.589958 0.277827 -0.691446 18 1 0 -4.365711 -0.336841 -0.110567 19 1 0 -3.045421 0.446517 -0.304731 20 8 0 -3.597794 -0.289632 -0.685819 21 1 0 0.302704 -2.910747 -1.862749 22 1 0 -0.427678 -2.921178 -0.501666 23 8 0 0.313748 -3.348782 -1.007428 24 1 0 -0.291394 2.958409 -1.864099 25 1 0 0.430118 2.922982 -0.497322 26 8 0 -0.311010 3.363187 -0.992801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6878076 0.6223581 0.3806829 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1135291505 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775452371 A.U. after 7 cycles Convg = 0.4460D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000003 0.000014678 -0.000005347 2 8 -0.000025828 0.000041897 0.000179189 3 1 0.000007184 -0.000019138 -0.000143748 4 1 -0.000014294 0.000275395 -0.000005040 5 8 -0.000059916 -0.000083703 0.000123734 6 1 -0.000102149 -0.000345565 0.000069577 7 1 0.000062394 -0.000026589 -0.000095143 8 8 0.000075467 0.000285119 -0.000112947 9 1 0.000028532 0.000137508 0.000103220 10 1 -0.000441276 0.000005736 -0.000155628 11 8 0.000203344 -0.000081971 -0.000117003 12 1 0.000379475 -0.000102998 -0.000155412 13 1 -0.000062796 -0.000251112 -0.000008049 14 8 -0.000036841 0.000321436 0.000114554 15 1 -0.000182019 -0.000263291 0.000383821 16 1 -0.000000092 -0.000071349 0.000016430 17 8 0.000123189 0.000182041 -0.000233448 18 1 0.000004647 0.000046230 0.000030602 19 1 -0.000073352 -0.000036019 0.000008460 20 8 0.000056326 -0.000020346 -0.000024728 21 1 -0.000036926 0.000022502 0.000000903 22 1 0.000082712 -0.000058665 0.000197670 23 8 0.000010352 -0.000002096 -0.000156747 24 1 -0.000003908 0.000038150 0.000006137 25 1 0.000053672 -0.000023425 -0.000040238 26 8 -0.000047897 0.000015575 0.000019183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441276 RMS 0.000140422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157777 RMS 0.000043315 Search for a local minimum. Step number 38 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 Trust test= 1.39D+00 RLast= 8.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00043 0.00280 0.00377 0.00500 Eigenvalues --- 0.00502 0.00580 0.00602 0.00676 0.00772 Eigenvalues --- 0.00785 0.00823 0.00952 0.01541 0.01700 Eigenvalues --- 0.01970 0.02273 0.03165 0.04497 0.04635 Eigenvalues --- 0.04955 0.05089 0.05747 0.06292 0.06881 Eigenvalues --- 0.07804 0.07982 0.08391 0.08617 0.08839 Eigenvalues --- 0.09161 0.09189 0.09511 0.09736 0.10216 Eigenvalues --- 0.10414 0.10760 0.12246 0.12784 0.13804 Eigenvalues --- 0.14408 0.15080 0.15630 0.16070 0.16942 Eigenvalues --- 0.17671 0.17970 0.18404 0.18904 0.19383 Eigenvalues --- 0.20272 0.20802 0.21285 0.21947 0.23268 Eigenvalues --- 0.39479 0.42873 0.44399 0.44864 0.46323 Eigenvalues --- 0.48038 0.48902 0.49918 0.51417 0.53525 Eigenvalues --- 0.53757 0.54175 0.54903 0.55257 0.55384 Eigenvalues --- 0.55634 0.557911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.95447955D-06. Quartic linear search produced a step of 0.68209. Iteration 1 RMS(Cart)= 0.00373038 RMS(Int)= 0.00021258 Iteration 2 RMS(Cart)= 0.00002303 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81652 0.00000 0.00001 0.00001 0.00003 1.81654 R2 3.22359 -0.00009 0.00101 -0.00019 0.00084 3.22443 R3 3.22651 -0.00009 0.00166 -0.00018 0.00149 3.22800 R4 3.20715 -0.00012 0.00057 -0.00132 -0.00076 3.20639 R5 3.20643 -0.00008 0.00057 -0.00073 -0.00017 3.20626 R6 1.83670 -0.00013 0.00011 0.00011 0.00023 1.83693 R7 3.75625 -0.00006 -0.00141 -0.00288 -0.00429 3.75196 R8 1.88772 0.00000 -0.00005 -0.00003 -0.00007 1.88765 R9 3.22554 -0.00001 0.00180 -0.00053 0.00128 3.22682 R10 1.88756 -0.00009 -0.00011 -0.00004 -0.00015 1.88741 R11 1.83658 -0.00006 -0.00002 0.00001 -0.00001 1.83657 R12 3.75262 -0.00001 0.00061 0.00018 0.00078 3.75341 R13 3.22793 0.00003 -0.00092 0.00008 -0.00084 3.22709 R14 1.83724 0.00002 -0.00005 -0.00009 -0.00015 1.83709 R15 3.75398 -0.00006 0.00233 0.00267 0.00500 3.75897 R16 1.88987 0.00006 -0.00006 0.00018 0.00011 1.88998 R17 3.18540 0.00007 -0.00070 0.00064 -0.00007 3.18533 R18 1.89007 0.00001 -0.00008 0.00007 -0.00001 1.89006 R19 1.83750 -0.00001 -0.00003 -0.00003 -0.00007 1.83743 R20 3.74698 -0.00003 0.00217 0.00049 0.00266 3.74964 R21 3.18852 0.00001 -0.00041 0.00013 -0.00028 3.18824 R22 1.88270 -0.00002 0.00009 -0.00012 -0.00003 1.88267 R23 1.81531 -0.00004 0.00001 -0.00001 0.00000 1.81530 R24 1.81536 -0.00004 0.00000 0.00001 0.00000 1.81536 R25 1.88240 -0.00005 -0.00003 0.00000 -0.00004 1.88236 R26 1.81608 -0.00002 -0.00001 0.00000 -0.00001 1.81607 R27 1.87869 -0.00005 0.00013 -0.00008 0.00005 1.87873 R28 1.81590 0.00002 0.00001 0.00001 0.00002 1.81592 R29 1.87888 0.00002 -0.00022 0.00003 -0.00018 1.87870 A1 1.88847 0.00001 -0.00122 0.00049 -0.00072 1.88775 A2 1.88848 -0.00001 0.00051 0.00129 0.00180 1.89028 A3 1.87099 -0.00002 0.00026 -0.00085 -0.00059 1.87040 A4 1.86951 -0.00002 -0.00003 -0.00108 -0.00110 1.86841 A5 2.50624 0.00001 0.00071 -0.00179 -0.00109 2.50515 A6 1.47872 0.00003 0.00083 0.00051 0.00132 1.48004 A7 1.47956 -0.00004 0.00044 -0.00018 0.00027 1.47983 A8 1.47920 -0.00004 -0.00051 -0.00013 -0.00062 1.47858 A9 1.47660 0.00007 -0.00050 -0.00005 -0.00056 1.47604 A10 2.54268 0.00004 -0.00023 0.00193 0.00169 2.54437 A11 2.90537 0.00005 0.00019 -0.00143 -0.00129 2.90408 A12 3.05162 0.00002 -0.00236 -0.00158 -0.00396 3.04766 A13 1.82758 -0.00003 0.00012 -0.00041 -0.00034 1.82725 A14 2.05100 -0.00001 0.00122 0.00141 0.00262 2.05362 A15 1.82960 0.00004 0.00084 0.00244 0.00330 1.83291 A16 3.05255 0.00001 -0.00116 -0.00069 -0.00186 3.05069 A17 2.90594 0.00007 -0.00010 -0.00150 -0.00161 2.90432 A18 1.82961 -0.00008 0.00093 -0.00006 0.00084 1.83045 A19 1.82908 0.00005 0.00076 0.00188 0.00264 1.83171 A20 2.05267 -0.00002 0.00123 0.00146 0.00269 2.05536 A21 2.89195 -0.00007 0.00124 -0.00132 -0.00011 2.89183 A22 3.06310 -0.00007 0.00075 -0.00019 0.00052 3.06362 A23 1.82724 0.00010 -0.00018 -0.00013 -0.00030 1.82694 A24 2.06257 0.00001 -0.00036 0.00083 0.00050 2.06306 A25 1.84386 -0.00003 -0.00133 -0.00021 -0.00159 1.84227 A26 3.06496 -0.00007 -0.00011 -0.00080 -0.00092 3.06404 A27 2.89803 -0.00013 -0.00004 -0.00053 -0.00059 2.89745 A28 1.82629 0.00016 -0.00059 0.00026 -0.00034 1.82595 A29 1.84265 -0.00003 0.00070 0.00093 0.00164 1.84429 A30 2.06621 -0.00003 -0.00024 -0.00018 -0.00042 2.06580 A31 2.99955 0.00000 0.00093 -0.00142 -0.00057 2.99898 A32 1.54874 0.00000 0.00035 0.00031 0.00059 1.54933 A33 1.88185 -0.00004 0.00108 -0.00315 -0.00205 1.87980 A34 1.82636 0.00003 0.00006 -0.00071 -0.00065 1.82571 A35 2.99493 -0.00001 0.00200 0.00046 0.00246 2.99739 A36 1.87451 -0.00003 -0.00081 -0.00377 -0.00459 1.86992 A37 1.54374 0.00002 -0.00092 -0.00124 -0.00217 1.54157 A38 1.82399 0.00003 0.00043 -0.00051 -0.00009 1.82391 A39 2.99320 0.00001 0.00152 0.00063 0.00214 2.99534 A40 1.77958 0.00004 0.00305 -0.00244 0.00062 1.78020 A41 1.55108 -0.00005 -0.00113 -0.00145 -0.00260 1.54848 A42 1.82158 0.00001 0.00020 -0.00014 0.00007 1.82164 A43 2.99585 -0.00002 -0.00076 -0.00038 -0.00113 2.99473 A44 1.79739 0.00001 -0.00349 -0.00135 -0.00485 1.79254 A45 1.55163 -0.00001 0.00021 -0.00013 0.00008 1.55171 A46 1.82362 -0.00003 -0.00019 0.00008 -0.00012 1.82350 D1 -3.05942 0.00000 -0.00109 0.01926 0.01817 -3.04125 D2 0.07984 0.00003 -0.00158 0.01861 0.01704 0.09688 D3 1.36684 0.00001 -0.00163 0.02000 0.01838 1.38521 D4 -1.20379 -0.00004 -0.00099 0.01807 0.01709 -1.18669 D5 -3.06375 0.00002 0.00012 0.01866 0.01878 -3.04497 D6 0.08018 -0.00001 0.00061 0.01932 0.01991 0.10009 D7 -1.20666 -0.00002 0.00023 0.01773 0.01796 -1.18870 D8 1.36474 0.00002 0.00031 0.01982 0.02012 1.38486 D9 -3.05758 0.00000 0.00512 0.02149 0.02661 -3.03097 D10 -1.18232 0.00002 0.00410 0.02215 0.02625 -1.15607 D11 1.35019 0.00003 0.00474 0.02017 0.02491 1.37510 D12 0.08631 -0.00003 0.00634 0.02155 0.02788 0.11419 D13 -3.05258 0.00000 0.00445 0.02229 0.02674 -3.02584 D14 1.35510 0.00000 0.00559 0.02183 0.02741 1.38251 D15 -1.17793 0.00001 0.00483 0.02363 0.02846 -1.14946 D16 0.08672 0.00003 0.00323 0.02223 0.02547 0.11219 D17 -0.21838 0.00001 0.01098 -0.01143 -0.00045 -0.21883 D18 -2.23934 -0.00001 0.00918 -0.01496 -0.00578 -2.24512 D19 0.20238 0.00000 -0.00756 0.01769 0.01012 0.21249 D20 -1.62990 -0.00003 -0.00780 0.01854 0.01074 -1.61916 D21 -1.22274 -0.00001 -0.00180 -0.01935 -0.02114 -1.24387 D22 0.94678 -0.00002 0.00008 -0.01672 -0.01664 0.93014 D23 2.18289 0.00001 -0.00391 0.01027 0.00636 2.18925 D24 0.16303 0.00002 -0.00532 0.00830 0.00300 0.16603 D25 -1.23243 0.00000 -0.00179 -0.01852 -0.02032 -1.25275 D26 0.93976 -0.00003 0.00046 -0.01593 -0.01547 0.92429 D27 -0.20208 0.00000 0.00858 -0.01348 -0.00490 -0.20697 D28 -2.22472 0.00000 0.00631 -0.01659 -0.01029 -2.23502 D29 -1.61768 -0.00003 -0.00918 0.01721 0.00802 -1.60965 D30 0.21007 0.00001 -0.00907 0.01608 0.00701 0.21708 D31 0.07735 0.00004 0.01097 -0.00327 0.00771 0.08506 D32 2.10029 -0.00003 0.01334 -0.00122 0.01213 2.11242 D33 0.28493 0.00002 -0.01380 0.01857 0.00473 0.28966 D34 -1.76019 -0.00003 -0.01178 0.01846 0.00669 -1.75350 D35 1.35706 0.00001 0.01518 -0.01623 -0.00105 1.35601 D36 -0.46594 0.00001 0.01511 -0.01569 -0.00058 -0.46652 D37 -1.15082 -0.00003 -0.00275 -0.02519 -0.02795 -1.17877 D38 1.03916 0.00001 -0.00396 -0.02440 -0.02836 1.01080 D39 2.42892 0.00007 0.00521 0.04767 0.05285 2.48177 D40 0.39267 -0.00004 0.00663 0.04751 0.05412 0.44679 D41 -1.15754 -0.00002 -0.00414 -0.02419 -0.02833 -1.18588 D42 1.03554 0.00001 -0.00436 -0.02378 -0.02814 1.00740 D43 0.22933 0.00002 0.00381 0.00312 0.00693 0.23626 D44 -1.81564 -0.00003 0.00349 0.00185 0.00534 -1.81030 D45 1.43437 -0.00003 -0.00559 0.00087 -0.00472 1.42965 D46 -0.39151 0.00000 -0.00530 0.00087 -0.00443 -0.39594 D47 0.55931 -0.00007 -0.01002 0.01843 0.00842 0.56774 D48 2.59559 0.00009 -0.01039 0.01935 0.00896 2.60455 D49 -0.34850 -0.00001 -0.00670 -0.04833 -0.05505 -0.40355 D50 1.53817 -0.00005 -0.00549 -0.05156 -0.05706 1.48111 D51 -0.51898 0.00002 0.01045 -0.02013 -0.00967 -0.52866 D52 1.35863 0.00000 0.00939 -0.02438 -0.01499 1.34364 D53 0.14073 0.00000 -0.01345 0.00297 -0.01047 0.13026 D54 -1.64058 -0.00003 -0.01632 0.00588 -0.01043 -1.65101 D55 0.03785 0.00003 0.00559 -0.01030 -0.00470 0.03315 D56 -1.76207 0.00002 0.00915 -0.00886 0.00029 -1.76178 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.018122 0.001800 NO RMS Displacement 0.003732 0.001200 NO Predicted change in Energy=-3.693945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091736 -0.055969 0.046191 2 8 0 0.075123 -0.010905 1.006264 3 1 0 2.798227 -0.005540 2.443721 4 1 0 1.596985 -0.516869 1.588818 5 8 0 2.451941 -0.806957 2.016262 6 1 0 -1.466775 0.541971 1.490800 7 1 0 -2.704574 0.105744 2.338198 8 8 0 -2.336439 0.866957 1.859066 9 1 0 0.139585 2.792806 2.260812 10 1 0 0.596779 1.543261 1.443748 11 8 0 0.902702 2.435655 1.775877 12 1 0 -0.467305 -1.518035 1.565770 13 1 0 -0.043018 -2.688290 2.507667 14 8 0 -0.788394 -2.376127 1.966939 15 1 0 2.322522 2.136249 2.633627 16 1 0 3.863158 2.205401 2.493450 17 8 0 3.175152 1.844376 3.058334 18 1 0 -3.768378 -2.091355 2.521343 19 1 0 -2.239460 -2.001909 2.742071 20 8 0 -3.114788 -1.684001 3.095561 21 1 0 -1.353146 2.722783 4.116061 22 1 0 -1.938826 2.259705 2.763721 23 8 0 -1.572373 3.051662 3.240079 24 1 0 1.410405 -2.491637 4.391318 25 1 0 2.021398 -2.118568 3.021283 26 8 0 1.640500 -2.875636 3.541018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961273 0.000000 3 H 3.616045 3.079222 0.000000 4 H 2.204065 1.706293 1.560544 0.000000 5 O 3.164764 2.702418 0.972062 0.998904 0.000000 6 H 2.207574 1.708186 4.404324 3.243051 4.177566 7 H 3.619225 3.084537 5.504937 4.410513 5.246552 8 O 3.167703 2.704357 5.240980 4.178497 5.074967 9 H 3.608650 3.072270 3.864268 3.678252 4.285451 10 H 2.183064 1.696746 2.871428 2.294688 3.048429 11 O 3.139692 2.694967 3.162034 3.038818 3.601729 12 H 2.181578 1.696678 3.704340 2.294375 3.038186 13 H 3.606402 3.071898 3.908185 2.872101 3.163181 14 O 3.137998 2.694964 4.325604 3.047925 3.600624 15 H 4.059193 3.508473 2.202185 2.942288 3.010041 16 H 5.032544 4.633891 2.454549 3.655769 3.360587 17 O 4.710814 4.154905 1.985449 3.197743 2.939135 18 H 5.016936 4.625607 6.890352 5.668839 6.371590 19 H 4.060655 3.512039 5.427042 4.272429 4.895299 20 O 4.714969 4.164126 6.181089 5.082645 5.737818 21 H 5.135463 4.379936 5.241599 5.058218 5.598830 22 H 4.107370 3.507180 5.260551 4.646689 5.407582 23 O 4.756842 4.133218 5.392848 5.050337 5.708044 24 H 5.152814 4.404044 3.449617 3.433442 3.092545 25 H 4.102326 3.505785 2.324205 2.190324 1.707559 26 O 4.750054 4.133046 3.283572 3.062150 2.694949 6 7 8 9 10 6 H 0.000000 7 H 1.562217 0.000000 8 O 0.998775 0.971872 0.000000 9 H 2.870465 3.913506 3.162435 0.000000 10 H 2.294134 3.710178 3.038691 1.561404 0.000000 11 O 3.046593 4.330950 3.599968 0.972146 1.000133 12 H 2.290892 2.870309 3.044318 4.408486 3.243254 13 H 3.673648 3.862541 4.280216 5.489690 4.409907 14 O 3.033514 3.157414 3.595230 5.259789 4.189753 15 H 4.266914 5.429726 4.890498 2.309821 2.178448 16 H 5.672785 6.896939 6.374079 3.776792 3.494215 17 O 5.069606 6.173541 5.724616 3.278753 3.057051 18 H 3.646066 2.447951 3.352711 6.260598 5.781543 19 H 2.938374 2.195824 3.003247 5.374082 4.722089 20 O 3.200961 1.986218 2.939750 5.597280 5.188394 21 H 3.414798 3.440356 3.083015 2.382246 3.512084 22 H 2.189467 2.325293 1.707701 2.203839 2.947018 23 O 3.060992 3.282332 2.695168 1.989163 3.194886 24 H 5.088609 5.281547 5.633054 5.837754 5.062663 25 H 4.646310 5.267729 5.408775 5.314238 4.234045 26 O 5.053572 5.405097 5.714194 6.001909 5.001454 11 12 13 14 15 11 O 0.000000 12 H 4.189597 0.000000 13 H 5.261626 1.560989 0.000000 14 O 5.103876 1.000178 0.972326 0.000000 15 H 1.685606 4.719878 5.374739 5.521214 0.000000 16 H 3.054869 5.785972 6.261519 6.550156 1.548544 17 O 2.675506 5.176972 5.586135 5.891815 0.996264 18 H 6.547406 3.484093 3.772907 3.044465 7.415141 19 H 5.522561 2.181364 2.313098 1.687146 6.160178 20 O 5.903673 3.062184 3.284812 2.676740 6.661233 21 H 3.263090 5.027249 5.795091 5.562064 4.006516 22 H 3.013483 4.227503 5.304932 4.842447 4.265121 23 O 2.940978 4.990653 5.985182 5.629956 4.046724 24 H 5.601472 3.529507 2.387311 3.275008 5.033762 25 H 4.852160 2.944961 2.202316 3.012127 4.283038 26 O 5.645341 3.191791 1.984224 2.937135 5.138823 16 17 18 19 20 16 H 0.000000 17 O 0.960617 0.000000 18 H 8.758038 7.999434 0.000000 19 H 7.416550 6.649206 1.547356 0.000000 20 O 8.011349 7.212084 0.960648 0.996102 0.000000 21 H 5.487292 4.732427 5.617152 4.999612 4.854332 22 H 5.808529 5.139267 4.726281 4.272260 4.128658 23 O 5.551451 4.901995 5.638230 5.121679 4.982612 24 H 5.628504 4.867461 5.520582 4.035017 4.775838 25 H 4.729418 4.127643 5.811384 4.271590 5.155072 26 O 5.643983 4.986647 5.559748 4.056576 4.922518 21 22 23 24 25 21 H 0.000000 22 H 1.544761 0.000000 23 O 0.961023 0.994184 0.000000 24 H 5.907889 6.036694 6.399256 0.000000 25 H 6.002063 5.909228 6.300344 1.545797 0.000000 26 O 6.374550 6.307733 6.748776 0.960942 0.994163 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000103 0.004084 2.348062 2 8 0 0.001925 0.001335 1.386795 3 1 0 2.245353 1.588860 -0.001873 4 1 0 0.972517 1.299330 0.853321 5 8 0 1.513511 2.037928 0.453812 6 1 0 -0.969495 -1.297971 0.851960 7 1 0 -2.247306 -1.592385 0.002821 8 8 0 -1.510960 -2.037346 0.454859 9 1 0 1.614944 -2.223610 0.013247 10 1 0 1.300934 -0.971413 0.891533 11 8 0 2.051311 -1.522683 0.526428 12 1 0 -1.297759 0.969058 0.883754 13 1 0 -1.611934 2.217539 0.000989 14 8 0 -2.048704 1.516938 0.514611 15 1 0 3.050514 -0.440122 -0.292670 16 1 0 4.366257 0.359849 -0.128796 17 8 0 3.588608 0.298523 -0.689408 18 1 0 -4.361817 -0.363558 -0.103458 19 1 0 -3.047962 0.429540 -0.301177 20 8 0 -3.597939 -0.307833 -0.683311 21 1 0 0.321433 -2.917720 -1.862955 22 1 0 -0.409775 -2.924823 -0.502230 23 8 0 0.332978 -3.352532 -1.006001 24 1 0 -0.316903 2.955582 -1.863801 25 1 0 0.411689 2.927029 -0.500779 26 8 0 -0.333302 3.363263 -0.993780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6872449 0.6223855 0.3803971 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.0424291724 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775457832 A.U. after 7 cycles Convg = 0.7974D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028914 0.000036846 -0.000004849 2 8 -0.000027355 0.000032671 0.000103879 3 1 -0.000004104 -0.000102777 -0.000171397 4 1 -0.000077473 0.000180321 0.000148847 5 8 0.000008582 0.000019808 0.000062821 6 1 -0.000071551 -0.000342771 0.000141427 7 1 0.000127046 -0.000029150 -0.000100863 8 8 0.000034424 0.000287015 -0.000183215 9 1 0.000019420 0.000184374 0.000143508 10 1 -0.000378317 -0.000036497 -0.000187604 11 8 0.000098386 -0.000124456 -0.000075504 12 1 0.000310317 -0.000039021 -0.000137199 13 1 -0.000048957 -0.000277251 -0.000000678 14 8 0.000028477 0.000310186 0.000091850 15 1 -0.000074018 -0.000168452 0.000279149 16 1 0.000002230 -0.000061858 0.000016053 17 8 0.000074026 0.000147464 -0.000137654 18 1 0.000004828 0.000021571 0.000039196 19 1 -0.000075088 -0.000113870 0.000032256 20 8 0.000050878 0.000058645 -0.000052027 21 1 -0.000029544 0.000023153 -0.000003717 22 1 0.000038219 -0.000011612 0.000223877 23 8 0.000054599 -0.000055556 -0.000191976 24 1 0.000015509 0.000033558 0.000015066 25 1 0.000018059 -0.000001956 -0.000088033 26 8 -0.000069678 0.000029615 0.000036787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378317 RMS 0.000128047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177216 RMS 0.000052990 Search for a local minimum. Step number 39 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 Trust test= 1.48D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00035 0.00277 0.00377 0.00500 Eigenvalues --- 0.00504 0.00580 0.00603 0.00676 0.00769 Eigenvalues --- 0.00784 0.00823 0.00953 0.01550 0.01678 Eigenvalues --- 0.01977 0.02277 0.03202 0.04470 0.04582 Eigenvalues --- 0.04952 0.05042 0.05738 0.06313 0.07018 Eigenvalues --- 0.07593 0.08061 0.08288 0.08702 0.08857 Eigenvalues --- 0.09154 0.09206 0.09508 0.09725 0.10224 Eigenvalues --- 0.10471 0.10764 0.12304 0.12787 0.13820 Eigenvalues --- 0.14101 0.15185 0.15598 0.16325 0.17064 Eigenvalues --- 0.17622 0.17973 0.18311 0.19095 0.19355 Eigenvalues --- 0.20266 0.20734 0.21564 0.21817 0.23263 Eigenvalues --- 0.39429 0.42921 0.44429 0.45110 0.46485 Eigenvalues --- 0.48007 0.48855 0.49922 0.51447 0.53529 Eigenvalues --- 0.53766 0.54166 0.55042 0.55258 0.55361 Eigenvalues --- 0.55608 0.558401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42897569D-06. Quartic linear search produced a step of 0.26708. Iteration 1 RMS(Cart)= 0.00155520 RMS(Int)= 0.00002883 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81654 0.00000 0.00001 0.00002 0.00002 1.81657 R2 3.22443 -0.00009 0.00022 -0.00159 -0.00137 3.22306 R3 3.22800 -0.00012 0.00040 -0.00115 -0.00075 3.22725 R4 3.20639 -0.00013 -0.00020 -0.00133 -0.00153 3.20485 R5 3.20626 -0.00008 -0.00005 -0.00075 -0.00079 3.20546 R6 1.83693 -0.00018 0.00006 -0.00010 -0.00004 1.83689 R7 3.75196 -0.00002 -0.00115 -0.00018 -0.00133 3.75063 R8 1.88765 -0.00003 -0.00002 0.00013 0.00012 1.88777 R9 3.22682 -0.00003 0.00034 0.00000 0.00034 3.22716 R10 1.88741 -0.00012 -0.00004 -0.00002 -0.00006 1.88735 R11 1.83657 -0.00008 0.00000 -0.00002 -0.00002 1.83655 R12 3.75341 -0.00001 0.00021 0.00015 0.00036 3.75377 R13 3.22709 0.00004 -0.00022 0.00030 0.00007 3.22716 R14 1.83709 0.00003 -0.00004 0.00002 -0.00002 1.83707 R15 3.75897 -0.00009 0.00133 -0.00061 0.00072 3.75970 R16 1.88998 0.00008 0.00003 0.00014 0.00016 1.89014 R17 3.18533 0.00010 -0.00002 0.00057 0.00054 3.18588 R18 1.89006 0.00003 0.00000 -0.00002 -0.00002 1.89004 R19 1.83743 0.00000 -0.00002 -0.00003 -0.00005 1.83738 R20 3.74964 -0.00005 0.00071 -0.00008 0.00063 3.75027 R21 3.18824 0.00001 -0.00007 0.00016 0.00008 3.18833 R22 1.88267 -0.00001 -0.00001 -0.00004 -0.00005 1.88262 R23 1.81530 -0.00003 0.00000 -0.00003 -0.00003 1.81528 R24 1.81536 -0.00004 0.00000 -0.00004 -0.00004 1.81532 R25 1.88236 -0.00004 -0.00001 -0.00007 -0.00008 1.88228 R26 1.81607 -0.00002 0.00000 -0.00002 -0.00002 1.81605 R27 1.87873 -0.00007 0.00001 -0.00005 -0.00004 1.87870 R28 1.81592 0.00002 0.00000 0.00003 0.00003 1.81595 R29 1.87870 0.00002 -0.00005 0.00000 -0.00004 1.87865 A1 1.88775 0.00004 -0.00019 -0.00050 -0.00069 1.88706 A2 1.89028 -0.00002 0.00048 -0.00020 0.00028 1.89056 A3 1.87040 -0.00003 -0.00016 -0.00019 -0.00035 1.87005 A4 1.86841 -0.00001 -0.00029 0.00002 -0.00027 1.86814 A5 2.50515 -0.00002 -0.00029 0.00070 0.00040 2.50556 A6 1.48004 0.00003 0.00035 0.00030 0.00064 1.48068 A7 1.47983 -0.00006 0.00007 -0.00036 -0.00029 1.47954 A8 1.47858 -0.00004 -0.00017 -0.00015 -0.00031 1.47827 A9 1.47604 0.00009 -0.00015 0.00071 0.00056 1.47660 A10 2.54437 0.00004 0.00045 0.00017 0.00062 2.54500 A11 2.90408 0.00004 -0.00034 0.00039 0.00003 2.90411 A12 3.04766 0.00011 -0.00106 0.00001 -0.00105 3.04661 A13 1.82725 -0.00002 -0.00009 0.00007 -0.00003 1.82722 A14 2.05362 -0.00002 0.00070 -0.00010 0.00060 2.05422 A15 1.83291 0.00000 0.00088 0.00051 0.00140 1.83431 A16 3.05069 0.00006 -0.00050 -0.00004 -0.00054 3.05015 A17 2.90432 0.00010 -0.00043 0.00016 -0.00027 2.90405 A18 1.83045 -0.00011 0.00022 -0.00034 -0.00012 1.83033 A19 1.83171 0.00006 0.00070 0.00008 0.00079 1.83250 A20 2.05536 -0.00003 0.00072 -0.00001 0.00071 2.05606 A21 2.89183 -0.00009 -0.00003 -0.00035 -0.00038 2.89145 A22 3.06362 -0.00009 0.00014 -0.00037 -0.00024 3.06338 A23 1.82694 0.00011 -0.00008 0.00067 0.00059 1.82753 A24 2.06306 0.00002 0.00013 0.00056 0.00070 2.06376 A25 1.84227 -0.00001 -0.00042 0.00015 -0.00029 1.84198 A26 3.06404 -0.00006 -0.00025 -0.00077 -0.00101 3.06303 A27 2.89745 -0.00015 -0.00016 -0.00100 -0.00116 2.89628 A28 1.82595 0.00016 -0.00009 0.00100 0.00090 1.82685 A29 1.84429 -0.00004 0.00044 -0.00002 0.00043 1.84471 A30 2.06580 -0.00002 -0.00011 0.00030 0.00019 2.06599 A31 2.99898 -0.00003 -0.00015 0.00012 -0.00006 2.99892 A32 1.54933 0.00001 0.00016 -0.00051 -0.00038 1.54895 A33 1.87980 -0.00004 -0.00055 -0.00090 -0.00144 1.87835 A34 1.82571 0.00002 -0.00017 0.00024 0.00007 1.82579 A35 2.99739 -0.00007 0.00066 0.00014 0.00080 2.99819 A36 1.86992 -0.00002 -0.00123 -0.00075 -0.00198 1.86795 A37 1.54157 0.00005 -0.00058 0.00018 -0.00040 1.54117 A38 1.82391 0.00002 -0.00002 0.00036 0.00033 1.82424 A39 2.99534 -0.00004 0.00057 0.00024 0.00081 2.99615 A40 1.78020 0.00003 0.00016 0.00098 0.00115 1.78134 A41 1.54848 -0.00001 -0.00069 -0.00037 -0.00107 1.54741 A42 1.82164 0.00001 0.00002 0.00009 0.00011 1.82175 A43 2.99473 0.00002 -0.00030 -0.00042 -0.00072 2.99401 A44 1.79254 0.00004 -0.00129 -0.00028 -0.00158 1.79097 A45 1.55171 -0.00002 0.00002 -0.00011 -0.00009 1.55162 A46 1.82350 -0.00003 -0.00003 -0.00020 -0.00023 1.82327 D1 -3.04125 -0.00001 0.00485 -0.00063 0.00422 -3.03703 D2 0.09688 0.00004 0.00455 -0.00034 0.00421 0.10110 D3 1.38521 0.00001 0.00491 -0.00052 0.00439 1.38960 D4 -1.18669 -0.00004 0.00457 -0.00072 0.00385 -1.18285 D5 -3.04497 0.00002 0.00502 0.00053 0.00554 -3.03942 D6 0.10009 -0.00002 0.00532 0.00024 0.00555 0.10564 D7 -1.18870 -0.00002 0.00480 0.00027 0.00507 -1.18363 D8 1.38486 0.00001 0.00537 0.00028 0.00565 1.39051 D9 -3.03097 -0.00001 0.00711 0.00182 0.00893 -3.02204 D10 -1.15607 0.00004 0.00701 0.00139 0.00840 -1.14767 D11 1.37510 0.00002 0.00665 0.00208 0.00873 1.38383 D12 0.11419 -0.00004 0.00745 0.00109 0.00854 0.12272 D13 -3.02584 0.00000 0.00714 0.00117 0.00831 -3.01753 D14 1.38251 -0.00002 0.00732 0.00180 0.00911 1.39162 D15 -1.14946 0.00001 0.00760 0.00117 0.00877 -1.14070 D16 0.11219 0.00004 0.00680 0.00190 0.00871 0.12089 D17 -0.21883 -0.00003 -0.00012 0.00329 0.00317 -0.21566 D18 -2.24512 0.00000 -0.00154 0.00264 0.00110 -2.24402 D19 0.21249 -0.00002 0.00270 -0.00232 0.00038 0.21288 D20 -1.61916 -0.00004 0.00287 -0.00235 0.00052 -1.61864 D21 -1.24387 0.00002 -0.00565 -0.00073 -0.00637 -1.25024 D22 0.93014 -0.00002 -0.00444 -0.00054 -0.00499 0.92516 D23 2.18925 0.00001 0.00170 -0.00030 0.00140 2.19064 D24 0.16603 0.00005 0.00080 -0.00071 0.00010 0.16613 D25 -1.25275 0.00001 -0.00543 -0.00071 -0.00614 -1.25889 D26 0.92429 -0.00005 -0.00413 -0.00085 -0.00498 0.91931 D27 -0.20697 -0.00001 -0.00131 0.00189 0.00058 -0.20640 D28 -2.23502 0.00001 -0.00275 0.00204 -0.00072 -2.23574 D29 -1.60965 -0.00003 0.00214 -0.00205 0.00009 -1.60957 D30 0.21708 0.00001 0.00187 -0.00166 0.00021 0.21729 D31 0.08506 0.00007 0.00206 0.00282 0.00488 0.08995 D32 2.11242 -0.00005 0.00324 0.00245 0.00569 2.11811 D33 0.28966 0.00002 0.00126 -0.00233 -0.00108 0.28859 D34 -1.75350 -0.00005 0.00179 -0.00334 -0.00154 -1.75504 D35 1.35601 0.00001 -0.00028 0.00259 0.00231 1.35832 D36 -0.46652 0.00001 -0.00016 0.00255 0.00239 -0.46413 D37 -1.17877 -0.00005 -0.00746 -0.00150 -0.00897 -1.18774 D38 1.01080 0.00002 -0.00757 -0.00042 -0.00800 1.00280 D39 2.48177 0.00008 0.01412 0.00123 0.01534 2.49711 D40 0.44679 -0.00006 0.01445 -0.00005 0.01440 0.46119 D41 -1.18588 -0.00002 -0.00757 -0.00132 -0.00889 -1.19477 D42 1.00740 0.00001 -0.00752 -0.00045 -0.00797 0.99943 D43 0.23626 0.00002 0.00185 0.00126 0.00311 0.23937 D44 -1.81030 -0.00003 0.00143 0.00036 0.00179 -1.80851 D45 1.42965 -0.00003 -0.00126 -0.00196 -0.00322 1.42642 D46 -0.39594 0.00000 -0.00118 -0.00172 -0.00291 -0.39885 D47 0.56774 -0.00006 0.00225 -0.00390 -0.00165 0.56609 D48 2.60455 0.00010 0.00239 -0.00246 -0.00007 2.60448 D49 -0.40355 0.00000 -0.01470 -0.00076 -0.01546 -0.41901 D50 1.48111 -0.00004 -0.01524 -0.00181 -0.01705 1.46406 D51 -0.52866 0.00003 -0.00258 0.00311 0.00053 -0.52813 D52 1.34364 0.00003 -0.00400 0.00240 -0.00160 1.34204 D53 0.13026 0.00001 -0.00280 -0.00262 -0.00542 0.12485 D54 -1.65101 -0.00002 -0.00279 -0.00354 -0.00633 -1.65734 D55 0.03315 0.00005 -0.00126 0.00190 0.00064 0.03380 D56 -1.76178 0.00002 0.00008 0.00223 0.00230 -1.75947 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009451 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-1.703797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092429 -0.055417 0.046987 2 8 0 0.075385 -0.010660 1.007078 3 1 0 2.798507 -0.005549 2.443205 4 1 0 1.596767 -0.516588 1.588800 5 8 0 2.451327 -0.807148 2.016861 6 1 0 -1.466302 0.541722 1.491455 7 1 0 -2.704148 0.105471 2.338572 8 8 0 -2.335678 0.866933 1.860120 9 1 0 0.139151 2.793045 2.261857 10 1 0 0.595907 1.543022 1.444484 11 8 0 0.901980 2.435359 1.776886 12 1 0 -0.466080 -1.518129 1.565326 13 1 0 -0.042526 -2.688985 2.507655 14 8 0 -0.787359 -2.376056 1.966671 15 1 0 2.322607 2.135151 2.633586 16 1 0 3.862813 2.203871 2.488449 17 8 0 3.176525 1.843959 3.056103 18 1 0 -3.768080 -2.090384 2.518390 19 1 0 -2.239167 -2.002322 2.740744 20 8 0 -3.114685 -1.685116 3.094271 21 1 0 -1.355129 2.724745 4.117522 22 1 0 -1.938571 2.259868 2.764785 23 8 0 -1.573304 3.052510 3.240873 24 1 0 1.408322 -2.490513 4.391944 25 1 0 2.021549 -2.118569 3.022764 26 8 0 1.640494 -2.875449 3.542613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961285 0.000000 3 H 3.614858 3.078616 0.000000 4 H 2.202929 1.705569 1.560559 0.000000 5 O 3.163843 2.701695 0.972041 0.998967 0.000000 6 H 2.207421 1.707790 4.403854 3.242204 4.176520 7 H 3.619129 3.084180 5.504769 4.409874 5.245503 8 O 3.167631 2.703900 5.240331 4.177543 5.073710 9 H 3.608541 3.072344 3.864867 3.678494 4.285741 10 H 2.182085 1.695934 2.871752 2.294458 3.048524 11 O 3.138772 2.694229 3.162092 3.038436 3.601655 12 H 2.181013 1.696258 3.703525 2.293245 3.036551 13 H 3.606769 3.072306 3.908510 2.872436 3.162514 14 O 3.137608 2.694485 4.324907 3.047042 3.599039 15 H 4.057434 3.507141 2.201210 2.941112 3.008994 16 H 5.028013 4.630682 2.452822 3.653112 3.358709 17 O 4.708933 4.153936 1.984748 3.196998 2.938419 18 H 5.015223 4.624018 6.890011 5.667676 6.370184 19 H 4.059939 3.511334 5.427134 4.271858 4.894199 20 O 4.714599 4.163739 6.181478 5.082291 5.736910 21 H 5.137508 4.382200 5.245049 5.061064 5.601443 22 H 4.107546 3.507256 5.260745 4.646532 5.407142 23 O 4.757603 4.134129 5.394510 5.051451 5.709013 24 H 5.151691 4.402694 3.450397 3.433585 3.092345 25 H 4.102847 3.506256 2.324737 2.191583 1.707740 26 O 4.750630 4.133464 3.284207 3.063254 2.695040 6 7 8 9 10 6 H 0.000000 7 H 1.562110 0.000000 8 O 0.998744 0.971860 0.000000 9 H 2.870445 3.913220 3.161657 0.000000 10 H 2.292927 3.708950 3.037110 1.561820 0.000000 11 O 3.045668 4.329900 3.598516 0.972134 1.000219 12 H 2.291046 2.871051 3.044802 4.408819 3.242386 13 H 3.673863 3.862875 4.280467 5.490545 4.409967 14 O 3.033188 3.157589 3.595223 5.259768 4.188708 15 H 4.266065 5.429080 4.889401 2.310517 2.178548 16 H 5.670644 6.895704 6.372087 3.776788 3.492744 17 O 5.069496 6.174100 5.724451 3.279822 3.057363 18 H 3.644278 2.446644 3.351242 6.259405 5.779212 19 H 2.937721 2.195619 3.002905 5.374130 4.720953 20 O 3.200780 1.986410 2.939887 5.597704 5.187597 21 H 3.416750 3.441673 3.083635 2.383492 3.513993 22 H 2.190076 2.325766 1.707741 2.203213 2.946293 23 O 3.062021 3.282986 2.695263 1.989547 3.195473 24 H 5.086330 5.279004 5.630285 5.836442 5.061318 25 H 4.646199 5.267513 5.408363 5.314730 4.234462 26 O 5.053364 5.404768 5.713681 6.002183 5.001619 11 12 13 14 15 11 O 0.000000 12 H 4.188844 0.000000 13 H 5.261656 1.561501 0.000000 14 O 5.102901 1.000168 0.972298 0.000000 15 H 1.685894 4.718518 5.374198 5.519751 0.000000 16 H 3.053922 5.783144 6.260358 6.547678 1.548554 17 O 2.675762 5.176353 5.586651 5.891330 0.996237 18 H 6.545353 3.484108 3.773352 3.044782 7.413831 19 H 5.521670 2.181716 2.313237 1.687191 6.159541 20 O 5.903170 3.062787 3.284818 2.676812 6.661142 21 H 3.264485 5.030516 5.798541 5.564773 4.009418 22 H 3.012553 4.228497 5.305869 4.842940 4.265022 23 O 2.941286 4.992409 5.987124 5.631220 4.048268 24 H 5.599922 3.528269 2.386398 3.273540 5.032346 25 H 4.852206 2.944988 2.202526 3.011909 4.282082 26 O 5.645164 3.192121 1.984556 2.937253 5.137871 16 17 18 19 20 16 H 0.000000 17 O 0.960603 0.000000 18 H 8.756258 7.999733 0.000000 19 H 7.415516 6.650041 1.547505 0.000000 20 O 8.011037 7.213540 0.960628 0.996058 0.000000 21 H 5.491094 4.736907 5.618276 5.002220 4.856950 22 H 5.808232 5.140239 4.725728 4.272844 4.129734 23 O 5.553170 4.904652 5.638119 5.122971 4.984220 24 H 5.628949 4.868127 5.519551 4.033481 4.773910 25 H 4.728555 4.127555 5.811625 4.271622 5.154987 26 O 5.643532 4.986873 5.560398 4.056737 4.922360 21 22 23 24 25 21 H 0.000000 22 H 1.544802 0.000000 23 O 0.961012 0.994164 0.000000 24 H 5.908544 6.034522 6.398450 0.000000 25 H 6.004843 5.909299 6.301635 1.545653 0.000000 26 O 6.377025 6.307630 6.749833 0.960959 0.994140 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000911 0.004148 2.347414 2 8 0 0.002332 0.001328 1.386134 3 1 0 2.245493 1.588952 -0.001511 4 1 0 0.972478 1.298965 0.853291 5 8 0 1.512822 2.037740 0.453073 6 1 0 -0.969196 -1.297529 0.851675 7 1 0 -2.247119 -1.592070 0.002943 8 8 0 -1.510314 -2.036960 0.454278 9 1 0 1.614717 -2.224068 0.012408 10 1 0 1.300118 -0.971668 0.890931 11 8 0 2.050569 -1.522807 0.525546 12 1 0 -1.296798 0.969737 0.884402 13 1 0 -1.612025 2.218239 0.001136 14 8 0 -2.047853 1.517330 0.515085 15 1 0 3.049907 -0.439222 -0.292628 16 1 0 4.365094 0.360688 -0.123962 17 8 0 3.589421 0.299461 -0.687293 18 1 0 -4.361045 -0.364559 -0.100004 19 1 0 -3.048023 0.429771 -0.299462 20 8 0 -3.598564 -0.307173 -0.681497 21 1 0 0.320753 -2.920648 -1.864148 22 1 0 -0.409498 -2.924929 -0.502851 23 8 0 0.332631 -3.353906 -1.006424 24 1 0 -0.318281 2.953237 -1.864582 25 1 0 0.411632 2.927042 -0.502384 26 8 0 -0.333436 3.362975 -0.995486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6872032 0.6224643 0.3803733 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.0643224484 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775460446 A.U. after 6 cycles Convg = 0.7668D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040553 0.000042877 -0.000002666 2 8 -0.000024609 0.000017689 0.000005947 3 1 0.000003733 -0.000096969 -0.000145967 4 1 -0.000066894 0.000143705 0.000217744 5 8 0.000026686 0.000011864 0.000013988 6 1 -0.000043810 -0.000326485 0.000150185 7 1 0.000125718 -0.000024319 -0.000078312 8 8 0.000000341 0.000281263 -0.000190298 9 1 0.000018945 0.000145362 0.000131456 10 1 -0.000384973 0.000006670 -0.000135393 11 8 0.000129182 -0.000118486 -0.000079956 12 1 0.000342262 -0.000036508 -0.000063484 13 1 -0.000015588 -0.000212365 -0.000020689 14 8 -0.000057747 0.000240148 0.000056976 15 1 -0.000043475 -0.000119452 0.000238858 16 1 -0.000005558 -0.000041875 0.000002141 17 8 0.000052918 0.000113788 -0.000095928 18 1 0.000012943 -0.000005820 0.000024711 19 1 -0.000060226 -0.000149986 0.000022541 20 8 0.000029452 0.000113528 -0.000028616 21 1 -0.000023209 0.000016931 -0.000001931 22 1 0.000010923 -0.000011202 0.000221272 23 8 0.000064006 -0.000054937 -0.000198427 24 1 0.000019387 0.000017372 0.000012673 25 1 -0.000003920 0.000002936 -0.000118642 26 8 -0.000065934 0.000044272 0.000061817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384973 RMS 0.000119627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142505 RMS 0.000045885 Search for a local minimum. Step number 40 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 Trust test= 1.53D+00 RLast= 4.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00029 0.00280 0.00379 0.00500 Eigenvalues --- 0.00504 0.00579 0.00601 0.00677 0.00769 Eigenvalues --- 0.00782 0.00820 0.00957 0.01567 0.01683 Eigenvalues --- 0.01984 0.02288 0.03274 0.04152 0.04523 Eigenvalues --- 0.04794 0.04957 0.05562 0.05773 0.06458 Eigenvalues --- 0.07371 0.08104 0.08233 0.08758 0.08836 Eigenvalues --- 0.09146 0.09226 0.09465 0.09750 0.10173 Eigenvalues --- 0.10332 0.10766 0.11794 0.12785 0.13354 Eigenvalues --- 0.14057 0.15205 0.15501 0.16252 0.16597 Eigenvalues --- 0.17406 0.17666 0.18438 0.18855 0.19315 Eigenvalues --- 0.20264 0.20694 0.21321 0.22045 0.23253 Eigenvalues --- 0.39147 0.42989 0.44382 0.44453 0.46208 Eigenvalues --- 0.47841 0.48546 0.49908 0.51203 0.53530 Eigenvalues --- 0.53756 0.54113 0.54335 0.55254 0.55278 Eigenvalues --- 0.55475 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.22627407D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00304830 RMS(Int)= 0.00012367 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81657 0.00000 0.00005 -0.00001 0.00003 1.81660 R2 3.22306 -0.00006 -0.00273 0.00044 -0.00228 3.22078 R3 3.22725 -0.00011 -0.00150 -0.00107 -0.00256 3.22469 R4 3.20485 -0.00009 -0.00307 -0.00089 -0.00396 3.20090 R5 3.20546 -0.00006 -0.00159 -0.00115 -0.00274 3.20272 R6 1.83689 -0.00014 -0.00008 -0.00003 -0.00011 1.83678 R7 3.75063 0.00000 -0.00265 -0.00113 -0.00378 3.74685 R8 1.88777 -0.00005 0.00024 -0.00014 0.00011 1.88788 R9 3.22716 -0.00004 0.00069 -0.00092 -0.00023 3.22693 R10 1.88735 -0.00009 -0.00011 0.00003 -0.00008 1.88727 R11 1.83655 -0.00006 -0.00005 0.00003 -0.00002 1.83653 R12 3.75377 0.00000 0.00073 -0.00064 0.00008 3.75385 R13 3.22716 0.00003 0.00015 -0.00003 0.00013 3.22729 R14 1.83707 0.00002 -0.00005 -0.00001 -0.00005 1.83701 R15 3.75970 -0.00008 0.00145 -0.00036 0.00109 3.76079 R16 1.89014 0.00006 0.00033 0.00012 0.00044 1.89058 R17 3.18588 0.00009 0.00109 0.00046 0.00154 3.18742 R18 1.89004 0.00004 -0.00004 0.00018 0.00014 1.89019 R19 1.83738 0.00000 -0.00011 0.00000 -0.00011 1.83727 R20 3.75027 -0.00004 0.00125 -0.00053 0.00072 3.75099 R21 3.18833 0.00001 0.00017 -0.00033 -0.00016 3.18817 R22 1.88262 -0.00001 -0.00010 -0.00004 -0.00015 1.88247 R23 1.81528 -0.00002 -0.00005 -0.00002 -0.00007 1.81521 R24 1.81532 -0.00002 -0.00008 0.00000 -0.00008 1.81525 R25 1.88228 -0.00001 -0.00017 0.00012 -0.00005 1.88223 R26 1.81605 -0.00001 -0.00004 0.00000 -0.00004 1.81601 R27 1.87870 -0.00007 -0.00007 -0.00005 -0.00012 1.87857 R28 1.81595 0.00001 0.00007 0.00000 0.00006 1.81601 R29 1.87865 0.00002 -0.00009 0.00010 0.00002 1.87867 A1 1.88706 0.00005 -0.00137 0.00086 -0.00051 1.88655 A2 1.89056 -0.00002 0.00056 -0.00012 0.00045 1.89101 A3 1.87005 -0.00002 -0.00070 -0.00015 -0.00085 1.86920 A4 1.86814 0.00000 -0.00054 0.00005 -0.00048 1.86765 A5 2.50556 -0.00003 0.00081 -0.00074 0.00006 2.50562 A6 1.48068 0.00001 0.00128 -0.00019 0.00110 1.48178 A7 1.47954 -0.00005 -0.00057 -0.00053 -0.00112 1.47842 A8 1.47827 -0.00003 -0.00063 -0.00009 -0.00072 1.47754 A9 1.47660 0.00007 0.00112 0.00045 0.00158 1.47818 A10 2.54500 0.00002 0.00124 0.00010 0.00133 2.54633 A11 2.90411 0.00002 0.00006 -0.00047 -0.00043 2.90368 A12 3.04661 0.00014 -0.00210 0.00140 -0.00071 3.04590 A13 1.82722 -0.00001 -0.00006 0.00004 -0.00003 1.82718 A14 2.05422 -0.00002 0.00120 -0.00013 0.00107 2.05528 A15 1.83431 -0.00003 0.00281 -0.00035 0.00246 1.83677 A16 3.05015 0.00007 -0.00109 0.00071 -0.00038 3.04977 A17 2.90405 0.00009 -0.00055 0.00014 -0.00042 2.90363 A18 1.83033 -0.00010 -0.00024 -0.00080 -0.00105 1.82928 A19 1.83250 0.00004 0.00158 0.00020 0.00177 1.83427 A20 2.05606 -0.00003 0.00141 -0.00028 0.00114 2.05720 A21 2.89145 -0.00007 -0.00077 -0.00033 -0.00111 2.89034 A22 3.06338 -0.00007 -0.00047 -0.00033 -0.00083 3.06256 A23 1.82753 0.00007 0.00118 0.00034 0.00152 1.82905 A24 2.06376 0.00002 0.00140 -0.00029 0.00112 2.06488 A25 1.84198 0.00000 -0.00058 0.00035 -0.00026 1.84172 A26 3.06303 -0.00003 -0.00203 0.00006 -0.00198 3.06105 A27 2.89628 -0.00012 -0.00233 -0.00037 -0.00271 2.89357 A28 1.82685 0.00011 0.00180 0.00039 0.00216 1.82901 A29 1.84471 -0.00004 0.00085 -0.00015 0.00073 1.84544 A30 2.06599 -0.00001 0.00038 -0.00051 -0.00013 2.06586 A31 2.99892 -0.00005 -0.00011 -0.00066 -0.00081 2.99811 A32 1.54895 0.00002 -0.00075 0.00029 -0.00051 1.54844 A33 1.87835 -0.00003 -0.00288 0.00110 -0.00178 1.87657 A34 1.82579 0.00000 0.00014 -0.00017 -0.00003 1.82576 A35 2.99819 -0.00009 0.00160 -0.00081 0.00079 2.99898 A36 1.86795 0.00000 -0.00395 0.00090 -0.00305 1.86489 A37 1.54117 0.00006 -0.00080 0.00065 -0.00014 1.54103 A38 1.82424 -0.00001 0.00067 -0.00024 0.00043 1.82467 A39 2.99615 -0.00006 0.00162 -0.00049 0.00113 2.99728 A40 1.78134 0.00002 0.00229 -0.00059 0.00170 1.78305 A41 1.54741 0.00002 -0.00214 0.00028 -0.00187 1.54554 A42 1.82175 0.00000 0.00022 0.00002 0.00024 1.82199 A43 2.99401 0.00004 -0.00144 0.00011 -0.00134 2.99267 A44 1.79097 0.00005 -0.00315 0.00031 -0.00283 1.78813 A45 1.55162 -0.00002 -0.00017 -0.00014 -0.00031 1.55131 A46 1.82327 -0.00001 -0.00046 0.00003 -0.00044 1.82283 D1 -3.03703 -0.00001 0.00844 0.00192 0.01036 -3.02667 D2 0.10110 0.00004 0.00843 0.00220 0.01063 0.11173 D3 1.38960 0.00001 0.00878 0.00214 0.01091 1.40051 D4 -1.18285 -0.00002 0.00769 0.00181 0.00950 -1.17334 D5 -3.03942 0.00002 0.01109 0.00282 0.01390 -3.02552 D6 0.10564 -0.00002 0.01110 0.00254 0.01363 0.11927 D7 -1.18363 -0.00001 0.01015 0.00263 0.01278 -1.17085 D8 1.39051 0.00000 0.01130 0.00262 0.01391 1.40442 D9 -3.02204 -0.00001 0.01787 0.00276 0.02063 -3.00141 D10 -1.14767 0.00005 0.01681 0.00360 0.02042 -1.12725 D11 1.38383 0.00002 0.01746 0.00291 0.02037 1.40420 D12 0.12272 -0.00004 0.01707 0.00226 0.01932 0.14204 D13 -3.01753 0.00001 0.01662 0.00315 0.01976 -2.99777 D14 1.39162 -0.00003 0.01822 0.00241 0.02063 1.41224 D15 -1.14070 0.00000 0.01753 0.00316 0.02069 -1.12000 D16 0.12089 0.00003 0.01741 0.00366 0.02107 0.14197 D17 -0.21566 -0.00004 0.00634 -0.00045 0.00589 -0.20977 D18 -2.24402 0.00002 0.00220 0.00003 0.00223 -2.24180 D19 0.21288 -0.00003 0.00076 0.00018 0.00094 0.21382 D20 -1.61864 -0.00003 0.00104 0.00020 0.00124 -1.61740 D21 -1.25024 0.00002 -0.01274 -0.00166 -0.01440 -1.26464 D22 0.92516 -0.00002 -0.00997 -0.00196 -0.01194 0.91322 D23 2.19064 0.00000 0.00280 -0.00054 0.00226 2.19290 D24 0.16613 0.00005 0.00020 -0.00027 -0.00006 0.16606 D25 -1.25889 0.00001 -0.01227 -0.00198 -0.01426 -1.27315 D26 0.91931 -0.00005 -0.00996 -0.00261 -0.01257 0.90674 D27 -0.20640 -0.00002 0.00116 -0.00138 -0.00023 -0.20663 D28 -2.23574 0.00002 -0.00144 -0.00091 -0.00235 -2.23808 D29 -1.60957 -0.00001 0.00017 0.00092 0.00109 -1.60848 D30 0.21729 0.00000 0.00042 0.00092 0.00134 0.21863 D31 0.08995 0.00006 0.00977 0.00283 0.01261 0.10256 D32 2.11811 -0.00005 0.01138 0.00182 0.01320 2.13132 D33 0.28859 0.00002 -0.00216 -0.00014 -0.00231 0.28627 D34 -1.75504 -0.00005 -0.00309 -0.00067 -0.00375 -1.75879 D35 1.35832 0.00001 0.00461 0.00113 0.00574 1.36406 D36 -0.46413 0.00000 0.00478 0.00107 0.00584 -0.45829 D37 -1.18774 -0.00004 -0.01794 -0.00366 -0.02161 -1.20934 D38 1.00280 0.00002 -0.01599 -0.00364 -0.01964 0.98317 D39 2.49711 0.00006 0.03069 0.00711 0.03778 2.53489 D40 0.46119 -0.00004 0.02879 0.00659 0.03538 0.49657 D41 -1.19477 -0.00002 -0.01779 -0.00319 -0.02099 -1.21576 D42 0.99943 0.00000 -0.01594 -0.00366 -0.01960 0.97983 D43 0.23937 0.00001 0.00622 0.00103 0.00725 0.24662 D44 -1.80851 -0.00002 0.00357 0.00122 0.00479 -1.80372 D45 1.42642 -0.00002 -0.00645 -0.00106 -0.00750 1.41892 D46 -0.39885 0.00000 -0.00581 -0.00107 -0.00688 -0.40572 D47 0.56609 -0.00003 -0.00329 0.00163 -0.00165 0.56444 D48 2.60448 0.00008 -0.00013 0.00172 0.00159 2.60607 D49 -0.41901 0.00000 -0.03093 -0.00636 -0.03729 -0.45630 D50 1.46406 -0.00003 -0.03410 -0.00516 -0.03927 1.42479 D51 -0.52813 0.00002 0.00106 -0.00109 -0.00002 -0.52815 D52 1.34204 0.00004 -0.00320 0.00000 -0.00320 1.33884 D53 0.12485 0.00001 -0.01083 -0.00276 -0.01358 0.11126 D54 -1.65734 -0.00002 -0.01266 -0.00221 -0.01487 -1.67221 D55 0.03380 0.00005 0.00129 0.00113 0.00242 0.03622 D56 -1.75947 0.00001 0.00461 0.00084 0.00545 -1.75402 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017457 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-3.474475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.093021 -0.054041 0.048551 2 8 0 0.075386 -0.010124 1.008688 3 1 0 2.799004 -0.006023 2.442525 4 1 0 1.595733 -0.515960 1.589657 5 8 0 2.449761 -0.807682 2.018122 6 1 0 -1.465200 0.541238 1.492952 7 1 0 -2.702750 0.105221 2.339380 8 8 0 -2.334103 0.867215 1.861936 9 1 0 0.138191 2.793558 2.263817 10 1 0 0.593614 1.542125 1.445792 11 8 0 0.900317 2.434194 1.779038 12 1 0 -0.463296 -1.517996 1.564125 13 1 0 -0.041185 -2.690662 2.507035 14 8 0 -0.784869 -2.375794 1.965698 15 1 0 2.322233 2.131998 2.634502 16 1 0 3.861330 2.200958 2.479211 17 8 0 3.178910 1.842056 3.052080 18 1 0 -3.766325 -2.088736 2.513613 19 1 0 -2.237456 -2.002966 2.738561 20 8 0 -3.113283 -1.686682 3.092074 21 1 0 -1.359102 2.729861 4.119595 22 1 0 -1.938419 2.260721 2.766470 23 8 0 -1.575399 3.054942 3.241507 24 1 0 1.404345 -2.488675 4.392707 25 1 0 2.021774 -2.118665 3.025151 26 8 0 1.640505 -2.875307 3.545211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961303 0.000000 3 H 3.613275 3.077986 0.000000 4 H 2.201481 1.704362 1.560538 0.000000 5 O 3.162500 2.700503 0.971981 0.999024 0.000000 6 H 2.206514 1.706434 4.402797 3.239804 4.174005 7 H 3.617956 3.082546 5.503845 4.407370 5.242612 8 O 3.166703 2.702479 5.239123 4.175035 5.070999 9 H 3.608083 3.072446 3.866460 3.678563 4.286333 10 H 2.179592 1.693841 2.872974 2.293611 3.048678 11 O 3.136499 2.692330 3.162259 3.036918 3.601069 12 H 2.179362 1.694806 3.701385 2.290050 3.032583 13 H 3.607481 3.073095 3.908724 2.872353 3.160611 14 O 3.136348 2.693009 4.322884 3.044283 3.595074 15 H 4.054047 3.504323 2.198931 2.937887 3.006311 16 H 5.019291 4.624359 2.449622 3.647722 3.355152 17 O 4.705218 4.151853 1.982746 3.194584 2.936297 18 H 5.011094 4.619974 6.888126 5.663831 6.366030 19 H 4.057780 3.509005 5.425988 4.269017 4.890577 20 O 4.712635 4.161604 6.180749 5.079633 5.733539 21 H 5.141223 4.386686 5.252377 5.066260 5.606946 22 H 4.107549 3.507413 5.261772 4.645974 5.406593 23 O 4.758610 4.135844 5.398451 5.053318 5.711257 24 H 5.149631 4.400106 3.451354 3.432976 3.091486 25 H 4.104011 3.507206 2.325252 2.193357 1.707617 26 O 4.751934 4.134346 3.284940 3.064754 2.694804 6 7 8 9 10 6 H 0.000000 7 H 1.561436 0.000000 8 O 0.998700 0.971848 0.000000 9 H 2.870199 3.912009 3.159832 0.000000 10 H 2.289698 3.705295 3.033184 1.562901 0.000000 11 O 3.043156 4.326684 3.594964 0.972105 1.000453 12 H 2.291140 2.872458 3.045955 4.409178 3.239661 13 H 3.674419 3.863806 4.281601 5.492540 4.409726 14 O 3.032394 3.158060 3.595553 5.259573 4.185762 15 H 4.263602 5.426360 4.886512 2.311949 2.179244 16 H 5.665625 6.891939 6.367361 3.776153 3.489983 17 O 5.068606 6.174015 5.723640 3.282176 3.058410 18 H 3.640561 2.444380 3.348670 6.256551 5.773427 19 H 2.936136 2.195518 3.002624 5.373613 4.717401 20 O 3.199530 1.986454 2.939856 5.597378 5.184257 21 H 3.420611 3.444312 3.084980 2.385343 3.517533 22 H 2.191439 2.326540 1.707807 2.202018 2.944785 23 O 3.064033 3.284145 2.695366 1.990123 3.196533 24 H 5.081657 5.273773 5.625192 5.834149 5.058551 25 H 4.645611 5.266601 5.407607 5.315773 4.235020 26 O 5.052717 5.403836 5.712915 6.002912 5.001724 11 12 13 14 15 11 O 0.000000 12 H 4.186339 0.000000 13 H 5.261231 1.562818 0.000000 14 O 5.100066 1.000244 0.972241 0.000000 15 H 1.686709 4.714587 5.372154 5.515575 0.000000 16 H 3.051596 5.776711 6.257663 6.541982 1.548448 17 O 2.676424 5.173937 5.586735 5.889145 0.996159 18 H 6.540186 3.483859 3.773463 3.044945 7.409436 19 H 5.518577 2.182232 2.313036 1.687106 6.156258 20 O 5.900395 3.063578 3.284513 2.676772 6.658567 21 H 3.266589 5.037577 5.806834 5.571062 4.014371 22 H 3.010571 4.230877 5.308765 4.844501 4.264639 23 O 2.941651 4.996214 5.992097 5.634317 4.051150 24 H 5.596422 3.525787 2.384557 3.270439 5.028362 25 H 4.851699 2.944651 2.202595 3.010947 4.279137 26 O 5.644293 3.192644 1.984939 2.937144 5.134905 16 17 18 19 20 16 H 0.000000 17 O 0.960567 0.000000 18 H 8.751216 7.998584 0.000000 19 H 7.411844 6.649775 1.547708 0.000000 20 O 8.008406 7.214241 0.960588 0.996032 0.000000 21 H 5.497592 4.745665 5.620745 5.007835 4.861975 22 H 5.807166 5.142364 4.724717 4.274252 4.131381 23 O 5.555934 4.910237 5.638033 5.125789 4.987025 24 H 5.629468 4.868428 5.516047 4.029246 4.769046 25 H 4.726644 4.126378 5.810736 4.270428 5.153629 26 O 5.642419 4.986320 5.560279 4.055890 4.921043 21 22 23 24 25 21 H 0.000000 22 H 1.544878 0.000000 23 O 0.960990 0.994098 0.000000 24 H 5.911374 6.031209 6.398111 0.000000 25 H 6.011350 5.910081 6.304972 1.545424 0.000000 26 O 6.383218 6.308242 6.752935 0.960992 0.994151 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002248 0.003511 2.346019 2 8 0 0.002632 0.000926 1.384720 3 1 0 2.245379 1.589611 -0.000981 4 1 0 0.971799 1.297905 0.852354 5 8 0 1.510935 2.037364 0.451629 6 1 0 -0.968460 -1.296652 0.850690 7 1 0 -2.246035 -1.591505 0.002784 8 8 0 -1.508711 -2.036549 0.453093 9 1 0 1.614334 -2.224986 0.010801 10 1 0 1.297783 -0.972112 0.889869 11 8 0 2.048626 -1.522607 0.523678 12 1 0 -1.294536 0.970893 0.885834 13 1 0 -1.612182 2.219955 0.001897 14 8 0 -2.045852 1.518095 0.516266 15 1 0 3.047747 -0.436717 -0.293380 16 1 0 4.362180 0.362076 -0.114815 17 8 0 3.590184 0.302260 -0.683262 18 1 0 -4.358684 -0.365857 -0.094656 19 1 0 -3.047112 0.430576 -0.296820 20 8 0 -3.598376 -0.305891 -0.678663 21 1 0 0.320379 -2.927450 -1.865921 22 1 0 -0.408733 -2.925805 -0.503922 23 8 0 0.332437 -3.357384 -1.006553 24 1 0 -0.321113 2.949014 -1.865649 25 1 0 0.411290 2.927111 -0.504972 26 8 0 -0.333910 3.362590 -0.998299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6870301 0.6229334 0.3803990 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1558532468 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775464765 A.U. after 7 cycles Convg = 0.4953D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051806 0.000046019 0.000001192 2 8 -0.000004349 -0.000013103 -0.000178543 3 1 0.000032009 -0.000059659 -0.000094734 4 1 -0.000044851 0.000075985 0.000287806 5 8 0.000057159 -0.000024915 -0.000063783 6 1 0.000027490 -0.000238943 0.000118668 7 1 0.000065161 0.000003790 -0.000022974 8 8 -0.000062308 0.000206572 -0.000164687 9 1 -0.000001065 0.000042160 0.000087667 10 1 -0.000396326 0.000124483 0.000004126 11 8 0.000223472 -0.000097377 -0.000085054 12 1 0.000398233 -0.000077499 0.000109710 13 1 0.000061740 -0.000059066 -0.000069851 14 8 -0.000244549 0.000100451 -0.000018922 15 1 0.000007225 -0.000024526 0.000125844 16 1 -0.000010294 -0.000006154 -0.000030621 17 8 0.000006149 0.000058195 0.000014726 18 1 0.000015348 -0.000049338 -0.000002171 19 1 -0.000053280 -0.000186557 0.000000407 20 8 0.000015735 0.000182181 0.000016961 21 1 -0.000015745 0.000004433 0.000004582 22 1 -0.000038871 -0.000031704 0.000186592 23 8 0.000087849 -0.000027740 -0.000182222 24 1 0.000025719 -0.000013873 0.000007140 25 1 -0.000053385 -0.000009232 -0.000155105 26 8 -0.000046459 0.000075417 0.000103248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398233 RMS 0.000114810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174131 RMS 0.000035877 Search for a local minimum. Step number 41 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 Trust test= 1.24D+00 RLast= 1.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00027 0.00283 0.00378 0.00500 Eigenvalues --- 0.00504 0.00579 0.00598 0.00679 0.00771 Eigenvalues --- 0.00783 0.00817 0.00960 0.01564 0.01727 Eigenvalues --- 0.01991 0.02307 0.03095 0.03436 0.04506 Eigenvalues --- 0.04734 0.04951 0.05291 0.05744 0.06418 Eigenvalues --- 0.07434 0.08080 0.08345 0.08810 0.08902 Eigenvalues --- 0.09142 0.09241 0.09445 0.09798 0.10096 Eigenvalues --- 0.10289 0.10766 0.11598 0.12790 0.13244 Eigenvalues --- 0.14134 0.15071 0.15525 0.16288 0.16797 Eigenvalues --- 0.17559 0.17656 0.18500 0.18957 0.19432 Eigenvalues --- 0.20258 0.20703 0.21266 0.22548 0.23260 Eigenvalues --- 0.39091 0.42970 0.44054 0.44486 0.46100 Eigenvalues --- 0.48003 0.48578 0.49903 0.51142 0.53532 Eigenvalues --- 0.53748 0.54107 0.54321 0.55255 0.55308 Eigenvalues --- 0.55479 0.557571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.65596485D-06. Quartic linear search produced a step of 0.46418. Iteration 1 RMS(Cart)= 0.00140343 RMS(Int)= 0.00003448 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81660 0.00000 0.00002 -0.00001 0.00000 1.81660 R2 3.22078 0.00000 -0.00106 0.00043 -0.00063 3.22015 R3 3.22469 -0.00006 -0.00119 -0.00074 -0.00193 3.22277 R4 3.20090 0.00000 -0.00184 -0.00022 -0.00206 3.19883 R5 3.20272 0.00002 -0.00127 -0.00034 -0.00161 3.20110 R6 1.83678 -0.00004 -0.00005 -0.00002 -0.00007 1.83670 R7 3.74685 0.00004 -0.00176 -0.00044 -0.00220 3.74465 R8 1.88788 -0.00006 0.00005 -0.00010 -0.00004 1.88784 R9 3.22693 -0.00005 -0.00011 -0.00056 -0.00066 3.22626 R10 1.88727 0.00000 -0.00004 0.00006 0.00002 1.88729 R11 1.83653 -0.00003 -0.00001 0.00002 0.00001 1.83653 R12 3.75385 0.00001 0.00004 -0.00037 -0.00033 3.75352 R13 3.22729 0.00001 0.00006 -0.00005 0.00001 3.22730 R14 1.83701 0.00000 -0.00003 0.00001 -0.00001 1.83700 R15 3.76079 -0.00005 0.00051 -0.00058 -0.00007 3.76072 R16 1.89058 0.00001 0.00021 0.00004 0.00025 1.89083 R17 3.18742 0.00006 0.00071 0.00031 0.00102 3.18843 R18 1.89019 0.00003 0.00007 0.00009 0.00015 1.89034 R19 1.83727 0.00001 -0.00005 0.00002 -0.00003 1.83724 R20 3.75099 -0.00002 0.00034 -0.00041 -0.00007 3.75092 R21 3.18817 0.00002 -0.00007 -0.00020 -0.00027 3.18790 R22 1.88247 -0.00001 -0.00007 -0.00001 -0.00009 1.88238 R23 1.81521 0.00001 -0.00003 0.00001 -0.00003 1.81518 R24 1.81525 0.00001 -0.00004 0.00001 -0.00002 1.81523 R25 1.88223 0.00003 -0.00002 0.00008 0.00006 1.88229 R26 1.81601 0.00000 -0.00002 0.00000 -0.00002 1.81599 R27 1.87857 -0.00004 -0.00006 -0.00001 -0.00007 1.87850 R28 1.81601 -0.00001 0.00003 -0.00001 0.00002 1.81603 R29 1.87867 0.00001 0.00001 0.00006 0.00007 1.87875 A1 1.88655 0.00006 -0.00024 0.00062 0.00039 1.88694 A2 1.89101 -0.00002 0.00021 -0.00032 -0.00011 1.89090 A3 1.86920 -0.00001 -0.00039 -0.00003 -0.00042 1.86878 A4 1.86765 0.00002 -0.00022 0.00022 0.00000 1.86766 A5 2.50562 -0.00003 0.00003 -0.00031 -0.00028 2.50535 A6 1.48178 -0.00002 0.00051 -0.00027 0.00025 1.48203 A7 1.47842 -0.00002 -0.00052 -0.00034 -0.00087 1.47756 A8 1.47754 0.00000 -0.00034 0.00003 -0.00032 1.47723 A9 1.47818 0.00001 0.00073 0.00028 0.00103 1.47920 A10 2.54633 -0.00001 0.00062 -0.00020 0.00042 2.54675 A11 2.90368 -0.00001 -0.00020 -0.00017 -0.00038 2.90330 A12 3.04590 0.00017 -0.00033 0.00139 0.00105 3.04695 A13 1.82718 0.00000 -0.00002 0.00005 0.00004 1.82722 A14 2.05528 0.00000 0.00050 -0.00026 0.00023 2.05552 A15 1.83677 -0.00009 0.00114 -0.00072 0.00042 1.83719 A16 3.04977 0.00008 -0.00018 0.00068 0.00050 3.05027 A17 2.90363 0.00004 -0.00019 0.00020 0.00000 2.90363 A18 1.82928 -0.00005 -0.00049 -0.00056 -0.00105 1.82823 A19 1.83427 -0.00001 0.00082 -0.00015 0.00067 1.83494 A20 2.05720 -0.00003 0.00053 -0.00046 0.00008 2.05728 A21 2.89034 -0.00001 -0.00052 -0.00013 -0.00065 2.88969 A22 3.06256 -0.00003 -0.00038 -0.00018 -0.00058 3.06198 A23 1.82905 -0.00001 0.00071 0.00007 0.00078 1.82983 A24 2.06488 0.00003 0.00052 -0.00018 0.00034 2.06522 A25 1.84172 0.00003 -0.00012 0.00035 0.00022 1.84194 A26 3.06105 0.00003 -0.00092 0.00023 -0.00069 3.06036 A27 2.89357 -0.00003 -0.00126 -0.00023 -0.00150 2.89208 A28 1.82901 -0.00001 0.00100 0.00005 0.00104 1.83005 A29 1.84544 -0.00002 0.00034 -0.00022 0.00013 1.84557 A30 2.06586 0.00003 -0.00006 -0.00028 -0.00034 2.06553 A31 2.99811 -0.00006 -0.00038 -0.00039 -0.00079 2.99732 A32 1.54844 0.00002 -0.00024 0.00016 -0.00011 1.54833 A33 1.87657 -0.00002 -0.00083 0.00081 -0.00001 1.87657 A34 1.82576 -0.00004 -0.00001 -0.00013 -0.00014 1.82562 A35 2.99898 -0.00011 0.00037 -0.00071 -0.00034 2.99863 A36 1.86489 0.00002 -0.00142 0.00096 -0.00046 1.86444 A37 1.54103 0.00007 -0.00007 0.00067 0.00061 1.54164 A38 1.82467 -0.00004 0.00020 -0.00016 0.00004 1.82470 A39 2.99728 -0.00009 0.00052 -0.00046 0.00006 2.99734 A40 1.78305 0.00001 0.00079 -0.00011 0.00068 1.78372 A41 1.54554 0.00008 -0.00087 0.00054 -0.00034 1.54520 A42 1.82199 0.00000 0.00011 0.00002 0.00013 1.82213 A43 2.99267 0.00007 -0.00062 0.00027 -0.00035 2.99232 A44 1.78813 0.00005 -0.00132 0.00041 -0.00091 1.78722 A45 1.55131 -0.00002 -0.00014 -0.00005 -0.00019 1.55112 A46 1.82283 0.00001 -0.00020 0.00003 -0.00017 1.82266 D1 -3.02667 -0.00001 0.00481 0.00012 0.00493 -3.02174 D2 0.11173 0.00002 0.00494 0.00042 0.00535 0.11708 D3 1.40051 0.00001 0.00507 0.00023 0.00529 1.40581 D4 -1.17334 0.00001 0.00441 0.00025 0.00466 -1.16868 D5 -3.02552 0.00001 0.00645 0.00094 0.00739 -3.01813 D6 0.11927 -0.00001 0.00633 0.00064 0.00697 0.12625 D7 -1.17085 0.00001 0.00593 0.00092 0.00685 -1.16400 D8 1.40442 -0.00001 0.00646 0.00061 0.00706 1.41149 D9 -3.00141 -0.00001 0.00958 0.00093 0.01050 -2.99091 D10 -1.12725 0.00004 0.00948 0.00150 0.01098 -1.11627 D11 1.40420 0.00001 0.00946 0.00125 0.01071 1.41491 D12 0.14204 -0.00002 0.00897 0.00057 0.00953 0.15157 D13 -2.99777 0.00002 0.00917 0.00127 0.01044 -2.98733 D14 1.41224 -0.00004 0.00957 0.00071 0.01028 1.42253 D15 -1.12000 0.00000 0.00961 0.00102 0.01062 -1.10938 D16 0.14197 0.00002 0.00978 0.00163 0.01141 0.15338 D17 -0.20977 -0.00006 0.00273 0.00076 0.00350 -0.20627 D18 -2.24180 0.00006 0.00103 0.00178 0.00282 -2.23898 D19 0.21382 -0.00004 0.00044 -0.00168 -0.00124 0.21258 D20 -1.61740 0.00000 0.00058 -0.00164 -0.00106 -1.61846 D21 -1.26464 0.00003 -0.00668 0.00014 -0.00655 -1.27119 D22 0.91322 -0.00001 -0.00554 -0.00051 -0.00605 0.90717 D23 2.19290 -0.00002 0.00105 -0.00159 -0.00054 2.19236 D24 0.16606 0.00004 -0.00003 -0.00099 -0.00102 0.16505 D25 -1.27315 0.00002 -0.00662 -0.00013 -0.00675 -1.27989 D26 0.90674 -0.00004 -0.00584 -0.00102 -0.00685 0.89989 D27 -0.20663 -0.00002 -0.00011 0.00010 -0.00001 -0.20664 D28 -2.23808 0.00004 -0.00109 0.00095 -0.00014 -2.23823 D29 -1.60848 0.00002 0.00050 -0.00096 -0.00045 -1.60894 D30 0.21863 0.00000 0.00062 -0.00087 -0.00025 0.21838 D31 0.10256 0.00004 0.00585 0.00262 0.00847 0.11102 D32 2.13132 -0.00003 0.00613 0.00155 0.00768 2.13899 D33 0.28627 0.00001 -0.00107 -0.00181 -0.00289 0.28338 D34 -1.75879 -0.00004 -0.00174 -0.00220 -0.00393 -1.76273 D35 1.36406 0.00000 0.00267 0.00243 0.00509 1.36915 D36 -0.45829 -0.00001 0.00271 0.00230 0.00501 -0.45328 D37 -1.20934 -0.00003 -0.01003 -0.00143 -0.01146 -1.22081 D38 0.98317 0.00001 -0.00911 -0.00143 -0.01054 0.97262 D39 2.53489 0.00002 0.01754 0.00172 0.01925 2.55414 D40 0.49657 -0.00001 0.01642 0.00148 0.01790 0.51447 D41 -1.21576 -0.00003 -0.00974 -0.00114 -0.01089 -1.22665 D42 0.97983 -0.00001 -0.00910 -0.00156 -0.01066 0.96918 D43 0.24662 -0.00001 0.00337 0.00070 0.00406 0.25068 D44 -1.80372 0.00001 0.00222 0.00110 0.00332 -1.80041 D45 1.41892 0.00000 -0.00348 -0.00114 -0.00462 1.41429 D46 -0.40572 -0.00001 -0.00319 -0.00118 -0.00437 -0.41010 D47 0.56444 0.00003 -0.00077 -0.00031 -0.00107 0.56337 D48 2.60607 0.00001 0.00074 -0.00058 0.00015 2.60622 D49 -0.45630 0.00000 -0.01731 -0.00104 -0.01834 -0.47464 D50 1.42479 -0.00002 -0.01823 -0.00016 -0.01839 1.40640 D51 -0.52815 0.00001 -0.00001 0.00112 0.00111 -0.52704 D52 1.33884 0.00005 -0.00148 0.00228 0.00080 1.33964 D53 0.11126 0.00001 -0.00631 -0.00253 -0.00883 0.10243 D54 -1.67221 -0.00002 -0.00690 -0.00255 -0.00945 -1.68166 D55 0.03622 0.00005 0.00113 0.00199 0.00311 0.03933 D56 -1.75402 0.00000 0.00253 0.00158 0.00411 -1.74991 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005793 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-1.319009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092617 -0.053138 0.049191 2 8 0 0.074960 -0.009858 1.009358 3 1 0 2.799501 -0.006623 2.441903 4 1 0 1.594851 -0.515714 1.590526 5 8 0 2.449051 -0.808063 2.018170 6 1 0 -1.464689 0.541096 1.493475 7 1 0 -2.701997 0.105372 2.339272 8 8 0 -2.333606 0.867599 1.861994 9 1 0 0.137893 2.793587 2.265091 10 1 0 0.592363 1.541461 1.446518 11 8 0 0.899627 2.433225 1.780453 12 1 0 -0.462023 -1.517832 1.563554 13 1 0 -0.040402 -2.691594 2.506436 14 8 0 -0.783632 -2.375729 1.965088 15 1 0 2.322034 2.129883 2.635753 16 1 0 3.860515 2.199813 2.476146 17 8 0 3.179983 1.840290 3.050845 18 1 0 -3.764971 -2.088350 2.512939 19 1 0 -2.236056 -2.003166 2.738073 20 8 0 -3.111854 -1.686664 3.091553 21 1 0 -1.361477 2.732701 4.119920 22 1 0 -1.938735 2.261253 2.766669 23 8 0 -1.576500 3.056233 3.240958 24 1 0 1.402908 -2.487405 4.392637 25 1 0 2.021843 -2.118607 3.025504 26 8 0 1.640535 -2.874998 3.545976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961304 0.000000 3 H 3.613095 3.078201 0.000000 4 H 2.201454 1.704030 1.560512 0.000000 5 O 3.162210 2.700211 0.971942 0.999002 0.000000 6 H 2.205510 1.705415 4.402594 3.238372 4.172876 7 H 3.616555 3.081143 5.503596 4.405596 5.241257 8 O 3.165529 2.701502 5.239213 4.173731 5.070113 9 H 3.607784 3.072479 3.867376 3.678211 4.286526 10 H 2.178305 1.692750 2.873816 2.292965 3.048662 11 O 3.135368 2.691341 3.162262 3.035729 3.600441 12 H 2.178589 1.693951 3.700377 2.288165 3.030644 13 H 3.607935 3.073477 3.908744 2.871828 3.159663 14 O 3.135746 2.692201 4.321905 3.042554 3.593138 15 H 4.052923 3.503283 2.197774 2.936065 3.004840 16 H 5.016269 4.622179 2.448527 3.645770 3.353996 17 O 4.703916 4.151130 1.981582 3.193107 2.935039 18 H 5.009304 4.618004 6.887012 5.661424 6.363804 19 H 4.056528 3.507497 5.425011 4.266759 4.888432 20 O 4.710946 4.159688 6.179701 5.077134 5.731297 21 H 5.142580 4.388687 5.256746 5.068522 5.610213 22 H 4.107004 3.507286 5.263043 4.645545 5.406812 23 O 4.758310 4.136215 5.400830 5.053731 5.712535 24 H 5.148596 4.398666 3.451103 3.431651 3.090744 25 H 4.104451 3.507424 2.325042 2.193342 1.707266 26 O 4.752521 4.134548 3.284776 3.064652 2.694459 6 7 8 9 10 6 H 0.000000 7 H 1.560820 0.000000 8 O 0.998713 0.971852 0.000000 9 H 2.870083 3.911135 3.159149 0.000000 10 H 2.287880 3.702995 3.031172 1.563466 0.000000 11 O 3.041792 4.324682 3.593276 0.972098 1.000584 12 H 2.291165 2.872980 3.046666 4.409126 3.238009 13 H 3.674910 3.864589 4.282750 5.493382 4.409373 14 O 3.032182 3.158481 3.596140 5.259376 4.184096 15 H 4.262431 5.424706 4.885392 2.312654 2.179973 16 H 5.663460 6.889992 6.365463 3.775583 3.489180 17 O 5.068163 6.173651 5.723562 3.283366 3.059239 18 H 3.639312 2.443868 3.348159 6.255165 5.770541 19 H 2.935525 2.195923 3.003053 5.372913 4.715130 20 O 3.198425 1.986279 2.939684 5.596119 5.181521 21 H 3.422279 3.445368 3.085752 2.385835 3.519037 22 H 2.191958 2.326598 1.707814 2.201668 2.944037 23 O 3.064655 3.284412 2.695342 1.990086 3.196642 24 H 5.079377 5.271532 5.623321 5.832288 5.056516 25 H 4.645109 5.266086 5.407506 5.315745 4.234703 26 O 5.052215 5.403363 5.712848 6.002621 5.001150 11 12 13 14 15 11 O 0.000000 12 H 4.184733 0.000000 13 H 5.260654 1.563492 0.000000 14 O 5.098382 1.000325 0.972224 0.000000 15 H 1.687246 4.712368 5.370704 5.513211 0.000000 16 H 3.050464 5.773911 6.256511 6.539485 1.548318 17 O 2.676844 5.172352 5.586164 5.887608 0.996113 18 H 6.537557 3.483718 3.773110 3.044849 7.406767 19 H 5.516441 2.182256 2.312680 1.686963 6.153760 20 O 5.897835 3.063477 3.284215 2.676631 6.655894 21 H 3.267321 5.040938 5.811329 5.574340 4.016765 22 H 3.009733 4.231979 5.310563 4.845451 4.264804 23 O 2.941500 4.997781 5.994717 5.635841 4.052526 24 H 5.593693 3.524450 2.383818 3.269010 5.025015 25 H 4.850639 2.944116 2.202407 3.010197 4.276878 26 O 5.642983 3.192593 1.984901 2.936846 5.132424 16 17 18 19 20 16 H 0.000000 17 O 0.960553 0.000000 18 H 8.748585 7.997246 0.000000 19 H 7.409577 6.648569 1.547747 0.000000 20 O 8.006083 7.213063 0.960576 0.996064 0.000000 21 H 5.500470 4.750176 5.621539 5.010272 4.863347 22 H 5.806848 5.143854 4.724253 4.274867 4.131320 23 O 5.556935 4.913124 5.637921 5.126932 4.987455 24 H 5.628746 4.866964 5.513572 4.026677 4.766244 25 H 4.725597 4.124900 5.809548 4.269151 5.152260 26 O 5.641503 4.984877 5.559270 4.054721 4.919741 21 22 23 24 25 21 H 0.000000 22 H 1.544920 0.000000 23 O 0.960980 0.994061 0.000000 24 H 5.913181 6.029933 6.398059 0.000000 25 H 6.014964 5.910697 6.306621 1.545361 0.000000 26 O 6.386531 6.308690 6.754395 0.961004 0.994190 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002268 0.002530 2.345333 2 8 0 0.002313 0.000431 1.384031 3 1 0 2.246683 1.588446 -0.000286 4 1 0 0.972151 1.296385 0.851456 5 8 0 1.511697 2.035975 0.451580 6 1 0 -0.969248 -1.295530 0.850184 7 1 0 -2.246655 -1.589520 0.002858 8 8 0 -1.509790 -2.035470 0.453030 9 1 0 1.612251 -2.226524 0.009658 10 1 0 1.295498 -0.973353 0.889235 11 8 0 2.046201 -1.523865 0.522427 12 1 0 -1.292693 0.972402 0.886334 13 1 0 -1.610321 2.222321 0.002410 14 8 0 -2.043640 1.520254 0.516759 15 1 0 3.045993 -0.437586 -0.294405 16 1 0 4.361135 0.358814 -0.111553 17 8 0 3.590313 0.301253 -0.681798 18 1 0 -4.357681 -0.362064 -0.094144 19 1 0 -3.045754 0.433829 -0.296440 20 8 0 -3.597448 -0.302374 -0.678257 21 1 0 0.317674 -2.931542 -1.866301 22 1 0 -0.411078 -2.926210 -0.504072 23 8 0 0.329548 -3.359502 -1.005958 24 1 0 -0.319201 2.947242 -1.865768 25 1 0 0.413692 2.926660 -0.505406 26 8 0 -0.331033 3.362510 -0.999200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6869194 0.6233152 0.3804617 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2225334765 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775466712 A.U. after 6 cycles Convg = 0.6679D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045788 0.000038108 0.000002815 2 8 0.000011291 -0.000026830 -0.000234570 3 1 0.000048180 -0.000026929 -0.000069043 4 1 -0.000028863 0.000059162 0.000255429 5 8 0.000059372 -0.000060529 -0.000077070 6 1 0.000062675 -0.000162896 0.000068061 7 1 -0.000001211 0.000027682 0.000009642 8 8 -0.000075899 0.000128430 -0.000122392 9 1 -0.000020469 -0.000013839 0.000052989 10 1 -0.000394221 0.000190819 0.000082248 11 8 0.000279815 -0.000084899 -0.000080079 12 1 0.000411206 -0.000120678 0.000186767 13 1 0.000094080 0.000017276 -0.000093062 14 8 -0.000319703 0.000044610 -0.000050174 15 1 0.000018573 0.000008726 0.000062210 16 1 -0.000007871 0.000003743 -0.000042699 17 8 -0.000013744 0.000047918 0.000066144 18 1 0.000010461 -0.000057100 -0.000009108 19 1 -0.000065272 -0.000168737 -0.000008806 20 8 0.000025244 0.000174778 0.000029978 21 1 -0.000015154 -0.000000488 0.000009841 22 1 -0.000054022 -0.000050841 0.000145949 23 8 0.000098113 -0.000001888 -0.000151111 24 1 0.000027175 -0.000025554 0.000004355 25 1 -0.000070796 -0.000023717 -0.000150457 26 8 -0.000033174 0.000083674 0.000112144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411206 RMS 0.000116102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154445 RMS 0.000035326 Search for a local minimum. Step number 42 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 Trust test= 1.48D+00 RLast= 6.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00024 0.00280 0.00373 0.00500 Eigenvalues --- 0.00504 0.00578 0.00584 0.00677 0.00772 Eigenvalues --- 0.00781 0.00813 0.00946 0.01543 0.01744 Eigenvalues --- 0.01922 0.02312 0.02464 0.03348 0.04505 Eigenvalues --- 0.04732 0.04964 0.05162 0.05744 0.06402 Eigenvalues --- 0.07471 0.08038 0.08428 0.08804 0.08835 Eigenvalues --- 0.09141 0.09212 0.09443 0.09806 0.09971 Eigenvalues --- 0.10252 0.10765 0.11577 0.12797 0.13227 Eigenvalues --- 0.14242 0.14791 0.15557 0.16220 0.16882 Eigenvalues --- 0.17621 0.17816 0.18519 0.18908 0.19508 Eigenvalues --- 0.20254 0.20793 0.21155 0.22615 0.23264 Eigenvalues --- 0.39198 0.42827 0.44337 0.44769 0.46162 Eigenvalues --- 0.48116 0.48851 0.49904 0.51187 0.53535 Eigenvalues --- 0.53771 0.54128 0.54646 0.55256 0.55357 Eigenvalues --- 0.55533 0.557641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.56337788D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00408071 RMS(Int)= 0.00027962 Iteration 2 RMS(Cart)= 0.00004226 RMS(Int)= 0.00002712 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81660 -0.00001 0.00001 -0.00001 0.00000 1.81660 R2 3.22015 0.00002 -0.00126 0.00180 0.00056 3.22071 R3 3.22277 -0.00003 -0.00385 0.00078 -0.00307 3.21969 R4 3.19883 0.00006 -0.00412 0.00080 -0.00333 3.19550 R5 3.20110 0.00006 -0.00323 0.00112 -0.00212 3.19898 R6 1.83670 0.00002 -0.00015 0.00019 0.00005 1.83675 R7 3.74465 0.00006 -0.00440 -0.00241 -0.00680 3.73784 R8 1.88784 -0.00004 -0.00008 -0.00016 -0.00021 1.88763 R9 3.22626 -0.00004 -0.00133 0.00053 -0.00079 3.22548 R10 1.88729 0.00006 0.00005 0.00008 0.00013 1.88742 R11 1.83653 0.00000 0.00001 0.00001 0.00002 1.83656 R12 3.75352 0.00002 -0.00066 0.00027 -0.00039 3.75313 R13 3.22730 0.00000 0.00003 -0.00072 -0.00069 3.22661 R14 1.83700 0.00000 -0.00003 -0.00007 -0.00010 1.83690 R15 3.76072 -0.00004 -0.00014 0.00223 0.00209 3.76281 R16 1.89083 -0.00002 0.00049 -0.00004 0.00044 1.89127 R17 3.18843 0.00003 0.00203 0.00000 0.00199 3.19043 R18 1.89034 0.00002 0.00031 -0.00003 0.00027 1.89061 R19 1.83724 0.00002 -0.00007 0.00001 -0.00005 1.83719 R20 3.75092 0.00000 -0.00015 0.00123 0.00110 3.75202 R21 3.18790 0.00003 -0.00054 -0.00019 -0.00073 3.18717 R22 1.88238 -0.00001 -0.00017 0.00000 -0.00021 1.88217 R23 1.81518 0.00002 -0.00005 0.00005 0.00000 1.81518 R24 1.81523 0.00002 -0.00004 0.00006 0.00002 1.81524 R25 1.88229 0.00003 0.00012 0.00008 0.00020 1.88249 R26 1.81599 0.00001 -0.00004 0.00001 -0.00003 1.81596 R27 1.87850 -0.00001 -0.00014 0.00010 -0.00004 1.87846 R28 1.81603 -0.00001 0.00005 -0.00002 0.00003 1.81606 R29 1.87875 0.00000 0.00015 -0.00007 0.00009 1.87883 A1 1.88694 0.00005 0.00078 0.00039 0.00117 1.88811 A2 1.89090 -0.00002 -0.00022 0.00050 0.00028 1.89117 A3 1.86878 0.00000 -0.00084 -0.00021 -0.00104 1.86775 A4 1.86766 0.00002 0.00000 -0.00016 -0.00015 1.86750 A5 2.50535 -0.00002 -0.00055 -0.00089 -0.00145 2.50389 A6 1.48203 -0.00003 0.00050 0.00016 0.00069 1.48272 A7 1.47756 0.00000 -0.00173 0.00012 -0.00166 1.47590 A8 1.47723 0.00002 -0.00063 -0.00008 -0.00075 1.47648 A9 1.47920 -0.00002 0.00205 -0.00047 0.00162 1.48082 A10 2.54675 -0.00002 0.00084 0.00037 0.00119 2.54794 A11 2.90330 -0.00002 -0.00076 -0.00096 -0.00177 2.90153 A12 3.04695 0.00015 0.00211 -0.00045 0.00165 3.04860 A13 1.82722 0.00001 0.00007 -0.00027 -0.00017 1.82705 A14 2.05552 0.00001 0.00046 0.00115 0.00162 2.05714 A15 1.83719 -0.00011 0.00084 0.00032 0.00113 1.83832 A16 3.05027 0.00006 0.00100 -0.00021 0.00077 3.05104 A17 2.90363 -0.00001 0.00001 -0.00091 -0.00090 2.90273 A18 1.82823 0.00000 -0.00209 0.00017 -0.00191 1.82632 A19 1.83494 -0.00004 0.00134 0.00095 0.00227 1.83721 A20 2.05728 -0.00003 0.00016 0.00078 0.00095 2.05823 A21 2.88969 0.00002 -0.00131 0.00003 -0.00132 2.88836 A22 3.06198 0.00000 -0.00116 0.00033 -0.00090 3.06108 A23 1.82983 -0.00005 0.00155 -0.00085 0.00071 1.83054 A24 2.06522 0.00003 0.00068 0.00017 0.00086 2.06608 A25 1.84194 0.00005 0.00043 -0.00065 -0.00031 1.84163 A26 3.06036 0.00005 -0.00138 0.00032 -0.00109 3.05928 A27 2.89208 0.00002 -0.00299 -0.00017 -0.00319 2.88889 A28 1.83005 -0.00007 0.00207 -0.00125 0.00079 1.83084 A29 1.84557 0.00000 0.00026 0.00065 0.00092 1.84649 A30 2.06553 0.00004 -0.00067 -0.00038 -0.00103 2.06450 A31 2.99732 -0.00005 -0.00158 -0.00085 -0.00257 2.99475 A32 1.54833 0.00001 -0.00022 0.00042 0.00003 1.54836 A33 1.87657 -0.00002 -0.00002 -0.00040 -0.00040 1.87616 A34 1.82562 -0.00005 -0.00027 -0.00068 -0.00093 1.82470 A35 2.99863 -0.00010 -0.00069 0.00054 -0.00015 2.99849 A36 1.86444 0.00003 -0.00092 -0.00121 -0.00213 1.86230 A37 1.54164 0.00006 0.00122 -0.00037 0.00085 1.54249 A38 1.82470 -0.00005 0.00008 -0.00036 -0.00028 1.82442 A39 2.99734 -0.00008 0.00013 0.00063 0.00073 2.99807 A40 1.78372 0.00001 0.00136 0.00036 0.00172 1.78544 A41 1.54520 0.00009 -0.00067 -0.00028 -0.00098 1.54422 A42 1.82213 -0.00001 0.00027 0.00004 0.00030 1.82243 A43 2.99232 0.00008 -0.00070 0.00020 -0.00052 2.99180 A44 1.78722 0.00005 -0.00182 -0.00206 -0.00388 1.78334 A45 1.55112 -0.00001 -0.00038 0.00018 -0.00019 1.55093 A46 1.82266 0.00002 -0.00034 0.00012 -0.00022 1.82244 D1 -3.02174 -0.00001 0.00986 0.01091 0.02078 -3.00096 D2 0.11708 0.00001 0.01070 0.01055 0.02126 0.13834 D3 1.40581 0.00000 0.01058 0.01107 0.02164 1.42745 D4 -1.16868 0.00002 0.00932 0.01077 0.02009 -1.14859 D5 -3.01813 0.00001 0.01479 0.01195 0.02674 -2.99138 D6 0.12625 0.00000 0.01394 0.01230 0.02626 0.15250 D7 -1.16400 0.00002 0.01370 0.01171 0.02541 -1.13858 D8 1.41149 -0.00001 0.01413 0.01227 0.02639 1.43788 D9 -2.99091 -0.00001 0.02101 0.01707 0.03807 -2.95284 D10 -1.11627 0.00003 0.02196 0.01752 0.03949 -1.07678 D11 1.41491 0.00001 0.02142 0.01657 0.03799 1.45290 D12 0.15157 -0.00001 0.01906 0.01778 0.03682 0.18839 D13 -2.98733 0.00002 0.02088 0.01787 0.03873 -2.94859 D14 1.42253 -0.00003 0.02057 0.01743 0.03799 1.46052 D15 -1.10938 -0.00001 0.02124 0.01825 0.03950 -1.06989 D16 0.15338 0.00002 0.02283 0.01716 0.03998 0.19336 D17 -0.20627 -0.00006 0.00700 0.00040 0.00741 -0.19886 D18 -2.23898 0.00007 0.00563 -0.00045 0.00521 -2.23377 D19 0.21258 -0.00004 -0.00248 0.00337 0.00090 0.21348 D20 -1.61846 0.00001 -0.00212 0.00398 0.00189 -1.61656 D21 -1.27119 0.00003 -0.01310 -0.01185 -0.02495 -1.29614 D22 0.90717 -0.00001 -0.01210 -0.01049 -0.02259 0.88458 D23 2.19236 -0.00003 -0.00108 0.00080 -0.00027 2.19209 D24 0.16505 0.00003 -0.00204 0.00026 -0.00178 0.16326 D25 -1.27989 0.00002 -0.01349 -0.01167 -0.02517 -1.30506 D26 0.89989 -0.00003 -0.01370 -0.01020 -0.02390 0.87599 D27 -0.20664 -0.00002 -0.00002 -0.00266 -0.00269 -0.20933 D28 -2.23823 0.00004 -0.00029 -0.00442 -0.00470 -2.24293 D29 -1.60894 0.00002 -0.00091 0.00303 0.00212 -1.60682 D30 0.21838 -0.00001 -0.00050 0.00248 0.00197 0.22035 D31 0.11102 0.00002 0.01694 0.00726 0.02419 0.13521 D32 2.13899 -0.00002 0.01535 0.00860 0.02395 2.16294 D33 0.28338 0.00000 -0.00578 0.00019 -0.00562 0.27777 D34 -1.76273 -0.00004 -0.00787 0.00156 -0.00625 -1.76897 D35 1.36915 0.00000 0.01019 0.00252 0.01272 1.38187 D36 -0.45328 -0.00001 0.01002 0.00253 0.01257 -0.44071 D37 -1.22081 -0.00002 -0.02293 -0.01849 -0.04141 -1.26222 D38 0.97262 0.00001 -0.02109 -0.01909 -0.04020 0.93243 D39 2.55414 0.00000 0.03850 0.03110 0.06957 2.62371 D40 0.51447 0.00001 0.03580 0.03258 0.06839 0.58286 D41 -1.22665 -0.00003 -0.02178 -0.01846 -0.04026 -1.26691 D42 0.96918 -0.00001 -0.02131 -0.01923 -0.04054 0.92863 D43 0.25068 -0.00001 0.00813 0.00469 0.01281 0.26349 D44 -1.80041 0.00002 0.00664 0.00501 0.01165 -1.78876 D45 1.41429 0.00001 -0.00925 -0.00408 -0.01333 1.40096 D46 -0.41010 -0.00001 -0.00875 -0.00417 -0.01292 -0.42302 D47 0.56337 0.00005 -0.00215 0.00515 0.00303 0.56639 D48 2.60622 -0.00002 0.00030 0.00382 0.00412 2.61034 D49 -0.47464 0.00001 -0.03669 -0.03193 -0.06861 -0.54325 D50 1.40640 -0.00002 -0.03678 -0.03228 -0.06907 1.33733 D51 -0.52704 0.00000 0.00222 -0.00408 -0.00185 -0.52888 D52 1.33964 0.00005 0.00160 -0.00545 -0.00384 1.33580 D53 0.10243 0.00001 -0.01767 -0.00877 -0.02644 0.07598 D54 -1.68166 -0.00002 -0.01890 -0.00907 -0.02797 -1.70963 D55 0.03933 0.00004 0.00623 -0.00003 0.00621 0.04554 D56 -1.74991 -0.00001 0.00822 0.00205 0.01027 -1.73964 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.019999 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-8.321610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092442 -0.050654 0.050622 2 8 0 0.074765 -0.009020 1.010860 3 1 0 2.801842 -0.007883 2.441934 4 1 0 1.594632 -0.514677 1.593137 5 8 0 2.448630 -0.808898 2.019634 6 1 0 -1.463479 0.540013 1.495898 7 1 0 -2.699966 0.105357 2.341440 8 8 0 -2.332091 0.867838 1.864145 9 1 0 0.137514 2.794866 2.266917 10 1 0 0.589630 1.541094 1.448469 11 8 0 0.898767 2.432086 1.783433 12 1 0 -0.458591 -1.518156 1.561960 13 1 0 -0.038949 -2.694721 2.503168 14 8 0 -0.781439 -2.376284 1.962358 15 1 0 2.320633 2.124070 2.640044 16 1 0 3.856828 2.197534 2.466848 17 8 0 3.182558 1.836156 3.047729 18 1 0 -3.761526 -2.087330 2.511750 19 1 0 -2.232607 -2.004122 2.737050 20 8 0 -3.108159 -1.687741 3.091545 21 1 0 -1.368385 2.743284 4.119767 22 1 0 -1.939706 2.262963 2.766942 23 8 0 -1.580321 3.061126 3.238000 24 1 0 1.397292 -2.486691 4.391195 25 1 0 2.022041 -2.119572 3.026356 26 8 0 1.640383 -2.875866 3.546798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961302 0.000000 3 H 3.614008 3.079761 0.000000 4 H 2.202554 1.704327 1.560338 0.000000 5 O 3.162841 2.700494 0.971968 0.998888 0.000000 6 H 2.204223 1.703788 4.403197 3.236336 4.171146 7 H 3.615209 3.079393 5.503891 4.403177 5.239032 8 O 3.163994 2.699987 5.240038 4.171803 5.068620 9 H 3.607073 3.073010 3.871005 3.678348 4.288300 10 H 2.175967 1.690988 2.877531 2.292848 3.050339 11 O 3.133176 2.689767 3.163664 3.033786 3.600256 12 H 2.177463 1.692830 3.699420 2.285534 3.027284 13 H 3.608786 3.074558 3.910620 2.872166 3.158826 14 O 3.134798 2.691166 4.321947 3.040990 3.590728 15 H 4.049613 3.499749 2.194546 2.930202 3.000599 16 H 5.006306 4.614411 2.444889 3.638268 3.349875 17 O 4.700161 4.148721 1.977981 3.188065 2.931201 18 H 5.005824 4.614019 6.885258 5.657341 6.359450 19 H 4.054477 3.504872 5.423812 4.263184 4.884385 20 O 4.708621 4.156725 6.178352 5.073218 5.727063 21 H 5.147625 4.395812 5.270184 5.077168 5.621224 22 H 4.106196 3.507681 5.267319 4.645928 5.408538 23 O 4.758223 4.138268 5.408871 5.056903 5.717862 24 H 5.145628 4.394838 3.452082 3.428835 3.089434 25 H 4.105942 3.508353 2.325698 2.193737 1.706849 26 O 4.754071 4.135330 3.285581 3.064979 2.694040 6 7 8 9 10 6 H 0.000000 7 H 1.559734 0.000000 8 O 0.998780 0.971865 0.000000 9 H 2.870890 3.910282 3.158260 0.000000 10 H 2.284660 3.698674 3.026965 1.564037 0.000000 11 O 3.040201 4.321565 3.590519 0.972045 1.000816 12 H 2.291337 2.875264 3.048653 4.410722 3.235840 13 H 3.675240 3.866213 4.284703 5.497502 4.410174 14 O 3.031098 3.159587 3.597012 5.260991 4.182077 15 H 4.258852 5.419483 4.881391 2.314131 2.180845 16 H 5.656483 6.883639 6.358778 3.772278 3.484623 17 O 5.066935 6.172406 5.722749 3.286501 3.060714 18 H 3.635369 2.442087 3.345997 6.252863 5.764425 19 H 2.933366 2.196550 3.003334 5.372967 4.711053 20 O 3.195927 1.986071 2.939350 5.595370 5.176748 21 H 3.427555 3.448799 3.087694 2.388189 3.523481 22 H 2.193377 2.326868 1.707449 2.201769 2.942280 23 O 3.066689 3.285422 2.695022 1.991194 3.197125 24 H 5.072248 5.263814 5.616685 5.830476 5.053218 25 H 4.643764 5.264672 5.406831 5.317884 4.235800 26 O 5.050583 5.401779 5.712022 6.004492 5.001660 11 12 13 14 15 11 O 0.000000 12 H 4.182808 0.000000 13 H 5.261320 1.564058 0.000000 14 O 5.096620 1.000466 0.972198 0.000000 15 H 1.688302 4.706609 5.367226 5.507750 0.000000 16 H 3.045029 5.766110 6.254004 6.533594 1.547672 17 O 2.677551 5.168838 5.586009 5.885232 0.996000 18 H 6.532526 3.483595 3.771813 3.044050 7.398988 19 H 5.513150 2.182688 2.311658 1.686576 6.146818 20 O 5.894030 3.064082 3.283328 2.676337 6.648725 21 H 3.270364 5.052719 5.826894 5.586492 4.022668 22 H 3.008790 4.235864 5.316116 4.848871 4.264491 23 O 2.942335 5.003720 6.003798 5.641888 4.056238 24 H 5.589573 3.519508 2.381326 3.264707 5.017789 25 H 4.850175 2.942736 2.202772 3.009567 4.271639 26 O 5.642146 3.191967 1.985481 2.936879 5.126823 16 17 18 19 20 16 H 0.000000 17 O 0.960551 0.000000 18 H 8.740790 7.993830 0.000000 19 H 7.403252 6.645921 1.547668 0.000000 20 O 7.999791 7.210609 0.960585 0.996170 0.000000 21 H 5.507526 4.762691 5.625627 5.019626 4.870117 22 H 5.804666 5.147678 4.723262 4.277230 4.132640 23 O 5.559052 4.921562 5.638412 5.131585 4.990739 24 H 5.629778 4.866115 5.505017 4.018114 4.756732 25 H 4.724077 4.122504 5.806506 4.266035 5.148755 26 O 5.640772 4.983023 5.556414 4.051627 4.916050 21 22 23 24 25 21 H 0.000000 22 H 1.545072 0.000000 23 O 0.960965 0.994040 0.000000 24 H 5.922439 6.027684 6.401118 0.000000 25 H 6.028093 5.913489 6.313592 1.545275 0.000000 26 O 6.399674 6.311322 6.761374 0.961019 0.994235 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003608 -0.000562 2.343786 2 8 0 -0.002597 0.000385 1.382484 3 1 0 -2.246848 -1.591686 -0.000836 4 1 0 -0.971724 -1.295872 0.848404 5 8 0 -1.509602 -2.037063 0.449530 6 1 0 0.968228 1.294583 0.848213 7 1 0 2.244292 1.589899 0.001326 8 8 0 1.507407 2.035843 0.451499 9 1 0 -1.613704 2.227179 0.008034 10 1 0 -1.293484 0.973954 0.887293 11 8 0 -2.045558 1.522388 0.519545 12 1 0 1.290631 -0.973610 0.887947 13 1 0 1.612259 -2.224301 0.005561 14 8 0 2.043074 -1.520411 0.519474 15 1 0 -3.041561 0.432100 -0.298753 16 1 0 -4.356506 -0.360257 -0.102845 17 8 0 -3.589728 -0.307469 -0.678972 18 1 0 4.354232 0.363860 -0.092339 19 1 0 3.043880 -0.434368 -0.295043 20 8 0 3.595083 0.301938 -0.677644 21 1 0 -0.319122 2.944754 -1.866156 22 1 0 0.409529 2.928863 -0.503781 23 8 0 -0.330735 3.366219 -1.002625 24 1 0 0.325492 -2.942499 -1.865036 25 1 0 -0.411429 -2.927362 -0.506878 26 8 0 0.333836 -3.362415 -1.000653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6863475 0.6240774 0.3804106 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2932505176 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775467742 A.U. after 12 cycles Convg = 0.7496D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034955 0.000020420 0.000003554 2 8 0.000040531 -0.000051670 -0.000282247 3 1 0.000065075 -0.000031282 -0.000046007 4 1 -0.000024143 -0.000014761 0.000185722 5 8 0.000062310 -0.000050269 -0.000092703 6 1 0.000123006 0.000016328 -0.000017661 7 1 -0.000114267 0.000076054 0.000064107 8 8 -0.000074621 -0.000064740 -0.000057277 9 1 -0.000066978 -0.000057282 0.000014271 10 1 -0.000315746 0.000256565 0.000174910 11 8 0.000280016 -0.000108078 -0.000028742 12 1 0.000324222 -0.000152993 0.000260605 13 1 0.000123094 0.000090873 -0.000103915 14 8 -0.000308106 -0.000013837 -0.000089579 15 1 0.000087223 0.000129732 -0.000119173 16 1 -0.000005085 0.000010675 -0.000046620 17 8 -0.000056744 0.000024311 0.000197830 18 1 -0.000000613 -0.000059457 0.000002341 19 1 -0.000115269 -0.000124876 0.000000493 20 8 0.000061111 0.000137645 0.000005748 21 1 -0.000013894 -0.000005210 0.000013942 22 1 -0.000086887 -0.000048221 0.000064790 23 8 0.000135020 0.000008337 -0.000088567 24 1 0.000041360 -0.000034994 0.000005466 25 1 -0.000102107 -0.000043466 -0.000124451 26 8 -0.000023553 0.000090197 0.000103163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324222 RMS 0.000116218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128633 RMS 0.000045871 Search for a local minimum. Step number 43 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 Trust test= 1.24D+01 RLast= 2.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00022 0.00278 0.00370 0.00500 Eigenvalues --- 0.00504 0.00572 0.00582 0.00675 0.00771 Eigenvalues --- 0.00781 0.00812 0.00939 0.01538 0.01747 Eigenvalues --- 0.01880 0.02314 0.02402 0.03334 0.04496 Eigenvalues --- 0.04703 0.04970 0.05140 0.05742 0.06401 Eigenvalues --- 0.07459 0.08044 0.08453 0.08691 0.08837 Eigenvalues --- 0.09136 0.09203 0.09452 0.09784 0.09960 Eigenvalues --- 0.10250 0.10766 0.11596 0.12802 0.13271 Eigenvalues --- 0.14282 0.14667 0.15590 0.16272 0.16902 Eigenvalues --- 0.17519 0.17936 0.18459 0.18904 0.19401 Eigenvalues --- 0.20237 0.20876 0.21143 0.22496 0.23334 Eigenvalues --- 0.39250 0.42813 0.44391 0.45048 0.46266 Eigenvalues --- 0.48092 0.48888 0.49916 0.51242 0.53539 Eigenvalues --- 0.53797 0.54125 0.54714 0.55256 0.55351 Eigenvalues --- 0.55540 0.557791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13495789D-06. Quartic linear search produced a step of -0.34552. Iteration 1 RMS(Cart)= 0.00222899 RMS(Int)= 0.00004106 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81660 -0.00001 0.00000 -0.00001 -0.00001 1.81659 R2 3.22071 0.00003 -0.00019 -0.00035 -0.00054 3.22017 R3 3.21969 0.00002 0.00106 -0.00135 -0.00028 3.21941 R4 3.19550 0.00013 0.00115 0.00003 0.00118 3.19668 R5 3.19898 0.00011 0.00073 0.00007 0.00080 3.19979 R6 1.83675 0.00009 -0.00002 -0.00009 -0.00011 1.83665 R7 3.73784 0.00012 0.00235 0.00084 0.00319 3.74104 R8 1.88763 -0.00002 0.00007 -0.00002 0.00005 1.88768 R9 3.22548 -0.00003 0.00027 -0.00062 -0.00035 3.22513 R10 1.88742 0.00012 -0.00004 0.00015 0.00010 1.88752 R11 1.83656 0.00003 -0.00001 -0.00001 -0.00002 1.83654 R12 3.75313 0.00002 0.00014 -0.00007 0.00007 3.75320 R13 3.22661 -0.00001 0.00024 0.00023 0.00047 3.22708 R14 1.83690 0.00000 0.00003 0.00005 0.00008 1.83698 R15 3.76281 -0.00004 -0.00072 -0.00191 -0.00264 3.76018 R16 1.89127 -0.00006 -0.00015 0.00000 -0.00015 1.89112 R17 3.19043 0.00000 -0.00069 0.00053 -0.00015 3.19027 R18 1.89061 -0.00002 -0.00009 0.00002 -0.00007 1.89054 R19 1.83719 0.00002 0.00002 0.00002 0.00003 1.83722 R20 3.75202 0.00001 -0.00038 -0.00071 -0.00109 3.75093 R21 3.18717 0.00007 0.00025 0.00016 0.00041 3.18758 R22 1.88217 0.00000 0.00007 -0.00003 0.00005 1.88222 R23 1.81518 0.00003 0.00000 0.00000 0.00000 1.81518 R24 1.81524 0.00002 -0.00001 0.00000 0.00000 1.81524 R25 1.88249 0.00001 -0.00007 0.00001 -0.00006 1.88243 R26 1.81596 0.00001 0.00001 0.00000 0.00001 1.81597 R27 1.87846 0.00003 0.00001 -0.00003 -0.00002 1.87845 R28 1.81606 -0.00002 -0.00001 0.00000 -0.00001 1.81605 R29 1.87883 -0.00002 -0.00003 0.00008 0.00005 1.87888 A1 1.88811 0.00002 -0.00041 0.00030 -0.00010 1.88801 A2 1.89117 -0.00002 -0.00010 -0.00097 -0.00107 1.89011 A3 1.86775 0.00002 0.00036 0.00011 0.00047 1.86822 A4 1.86750 0.00003 0.00005 0.00061 0.00066 1.86817 A5 2.50389 0.00000 0.00050 0.00067 0.00117 2.50506 A6 1.48272 -0.00005 -0.00024 -0.00044 -0.00070 1.48202 A7 1.47590 0.00003 0.00057 -0.00037 0.00021 1.47612 A8 1.47648 0.00005 0.00026 0.00018 0.00046 1.47694 A9 1.48082 -0.00006 -0.00056 0.00057 0.00000 1.48082 A10 2.54794 -0.00005 -0.00041 -0.00073 -0.00113 2.54680 A11 2.90153 -0.00004 0.00061 0.00049 0.00110 2.90263 A12 3.04860 0.00012 -0.00057 0.00218 0.00160 3.05021 A13 1.82705 0.00003 0.00006 0.00018 0.00022 1.82727 A14 2.05714 0.00001 -0.00056 -0.00087 -0.00144 2.05570 A15 1.83832 -0.00012 -0.00039 -0.00147 -0.00185 1.83647 A16 3.05104 0.00004 -0.00027 0.00101 0.00074 3.05178 A17 2.90273 -0.00009 0.00031 0.00052 0.00083 2.90356 A18 1.82632 0.00008 0.00066 -0.00060 0.00005 1.82637 A19 1.83721 -0.00008 -0.00078 -0.00087 -0.00164 1.83557 A20 2.05823 -0.00004 -0.00033 -0.00115 -0.00148 2.05675 A21 2.88836 0.00005 0.00046 -0.00016 0.00030 2.88867 A22 3.06108 0.00003 0.00031 -0.00030 0.00002 3.06110 A23 1.83054 -0.00009 -0.00024 0.00012 -0.00013 1.83041 A24 2.06608 0.00003 -0.00030 0.00019 -0.00011 2.06597 A25 1.84163 0.00006 0.00011 0.00084 0.00095 1.84258 A26 3.05928 0.00007 0.00038 0.00017 0.00055 3.05982 A27 2.88889 0.00006 0.00110 -0.00058 0.00053 2.88942 A28 1.83084 -0.00012 -0.00027 0.00018 -0.00009 1.83075 A29 1.84649 0.00002 -0.00032 -0.00047 -0.00079 1.84570 A30 2.06450 0.00006 0.00036 0.00019 0.00054 2.06504 A31 2.99475 -0.00002 0.00089 -0.00001 0.00089 2.99564 A32 1.54836 -0.00003 -0.00001 -0.00025 -0.00024 1.54812 A33 1.87616 -0.00002 0.00014 0.00021 0.00035 1.87652 A34 1.82470 -0.00004 0.00032 -0.00001 0.00031 1.82500 A35 2.99849 -0.00006 0.00005 -0.00098 -0.00093 2.99755 A36 1.86230 0.00004 0.00074 0.00134 0.00208 1.86438 A37 1.54249 0.00005 -0.00029 0.00113 0.00083 1.54332 A38 1.82442 -0.00003 0.00010 -0.00004 0.00005 1.82447 A39 2.99807 -0.00007 -0.00025 -0.00066 -0.00091 2.99717 A40 1.78544 0.00001 -0.00059 0.00085 0.00026 1.78570 A41 1.54422 0.00012 0.00034 0.00114 0.00148 1.54570 A42 1.82243 -0.00001 -0.00010 0.00005 -0.00005 1.82238 A43 2.99180 0.00009 0.00018 0.00050 0.00068 2.99248 A44 1.78334 0.00005 0.00134 0.00113 0.00247 1.78581 A45 1.55093 -0.00001 0.00007 0.00000 0.00006 1.55099 A46 1.82244 0.00003 0.00008 -0.00001 0.00007 1.82251 D1 -3.00096 0.00000 -0.00718 -0.00385 -0.01103 -3.01199 D2 0.13834 -0.00002 -0.00735 -0.00319 -0.01054 0.12780 D3 1.42745 0.00000 -0.00748 -0.00383 -0.01130 1.41615 D4 -1.14859 0.00004 -0.00694 -0.00332 -0.01026 -1.15885 D5 -2.99138 0.00000 -0.00924 -0.00248 -0.01172 -3.00311 D6 0.15250 0.00001 -0.00907 -0.00314 -0.01221 0.14029 D7 -1.13858 0.00003 -0.00878 -0.00230 -0.01108 -1.14967 D8 1.43788 -0.00002 -0.00912 -0.00331 -0.01242 1.42546 D9 -2.95284 0.00000 -0.01315 -0.00264 -0.01579 -2.96863 D10 -1.07678 0.00001 -0.01365 -0.00245 -0.01610 -1.09288 D11 1.45290 0.00001 -0.01313 -0.00168 -0.01481 1.43809 D12 0.18839 0.00001 -0.01272 -0.00345 -0.01617 0.17223 D13 -2.94859 0.00002 -0.01338 -0.00259 -0.01597 -2.96456 D14 1.46052 -0.00001 -0.01313 -0.00279 -0.01592 1.44460 D15 -1.06989 -0.00002 -0.01365 -0.00343 -0.01708 -1.08697 D16 0.19336 0.00001 -0.01381 -0.00178 -0.01559 0.17777 D17 -0.19886 -0.00005 -0.00256 0.00379 0.00123 -0.19763 D18 -2.23377 0.00007 -0.00180 0.00601 0.00420 -2.22957 D19 0.21348 -0.00003 -0.00031 -0.00629 -0.00660 0.20688 D20 -1.61656 0.00002 -0.00065 -0.00621 -0.00687 -1.62344 D21 -1.29614 0.00003 0.00862 0.00393 0.01256 -1.28358 D22 0.88458 -0.00001 0.00781 0.00226 0.01007 0.89465 D23 2.19209 -0.00003 0.00009 -0.00409 -0.00400 2.18809 D24 0.16326 0.00001 0.00062 -0.00276 -0.00214 0.16113 D25 -1.30506 0.00003 0.00870 0.00363 0.01233 -1.29273 D26 0.87599 -0.00001 0.00826 0.00155 0.00981 0.88579 D27 -0.20933 -0.00002 0.00093 0.00312 0.00405 -0.20528 D28 -2.24293 0.00004 0.00162 0.00529 0.00691 -2.23602 D29 -1.60682 0.00001 -0.00073 -0.00493 -0.00567 -1.61249 D30 0.22035 0.00000 -0.00068 -0.00457 -0.00525 0.21510 D31 0.13521 -0.00001 -0.00836 0.00316 -0.00520 0.13002 D32 2.16294 0.00002 -0.00828 0.00112 -0.00716 2.15579 D33 0.27777 0.00000 0.00194 -0.00530 -0.00336 0.27441 D34 -1.76897 -0.00003 0.00216 -0.00656 -0.00441 -1.77338 D35 1.38187 0.00000 -0.00439 0.00547 0.00107 1.38294 D36 -0.44071 -0.00002 -0.00434 0.00514 0.00079 -0.43992 D37 -1.26222 -0.00001 0.01431 0.00258 0.01689 -1.24533 D38 0.93243 0.00001 0.01389 0.00330 0.01720 0.94962 D39 2.62371 -0.00004 -0.02404 -0.00875 -0.03278 2.59093 D40 0.58286 0.00002 -0.02363 -0.00963 -0.03327 0.54959 D41 -1.26691 -0.00002 0.01391 0.00291 0.01682 -1.25008 D42 0.92863 -0.00001 0.01401 0.00298 0.01699 0.94562 D43 0.26349 -0.00001 -0.00443 0.00041 -0.00401 0.25948 D44 -1.78876 0.00002 -0.00402 0.00077 -0.00325 -1.79201 D45 1.40096 0.00001 0.00461 -0.00188 0.00272 1.40369 D46 -0.42302 -0.00002 0.00446 -0.00192 0.00255 -0.42047 D47 0.56639 0.00006 -0.00105 -0.00518 -0.00623 0.56016 D48 2.61034 -0.00004 -0.00142 -0.00520 -0.00662 2.60372 D49 -0.54325 0.00002 0.02371 0.01020 0.03390 -0.50935 D50 1.33733 -0.00001 0.02387 0.01036 0.03422 1.37155 D51 -0.52888 -0.00001 0.00064 0.00623 0.00687 -0.52202 D52 1.33580 0.00005 0.00133 0.00791 0.00924 1.34504 D53 0.07598 0.00002 0.00914 -0.00267 0.00647 0.08245 D54 -1.70963 -0.00002 0.00967 -0.00385 0.00582 -1.70381 D55 0.04554 0.00002 -0.00215 0.00485 0.00270 0.04824 D56 -1.73964 -0.00003 -0.00355 0.00368 0.00013 -1.73951 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009789 0.001800 NO RMS Displacement 0.002239 0.001200 NO Predicted change in Energy=-1.497055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091534 -0.051118 0.050176 2 8 0 0.074115 -0.009353 1.010407 3 1 0 2.801682 -0.007981 2.439823 4 1 0 1.593790 -0.515293 1.592098 5 8 0 2.448864 -0.808818 2.016984 6 1 0 -1.464063 0.540703 1.493969 7 1 0 -2.701306 0.105824 2.338413 8 8 0 -2.333420 0.868167 1.860924 9 1 0 0.138050 2.793459 2.268233 10 1 0 0.590600 1.540725 1.448641 11 8 0 0.899332 2.431616 1.784008 12 1 0 -0.460202 -1.518072 1.563021 13 1 0 -0.039287 -2.693564 2.504881 14 8 0 -0.782193 -2.376219 1.963973 15 1 0 2.322291 2.125588 2.639357 16 1 0 3.859392 2.198067 2.472029 17 8 0 3.182546 1.836471 3.049774 18 1 0 -3.762895 -2.088176 2.514295 19 1 0 -2.233821 -2.003662 2.738090 20 8 0 -3.109159 -1.685986 3.091868 21 1 0 -1.367766 2.738414 4.119665 22 1 0 -1.939904 2.261868 2.765891 23 8 0 -1.578860 3.058377 3.238460 24 1 0 1.400738 -2.484068 4.391631 25 1 0 2.022039 -2.118347 3.024781 26 8 0 1.640639 -2.873848 3.546608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961297 0.000000 3 H 3.613471 3.079424 0.000000 4 H 2.202215 1.704040 1.560450 0.000000 5 O 3.162190 2.700328 0.971912 0.998917 0.000000 6 H 2.203332 1.703638 4.403665 3.236544 4.172019 7 H 3.613947 3.078932 5.505098 4.403478 5.240623 8 O 3.162957 2.699934 5.241376 4.172434 5.070194 9 H 3.607431 3.072779 3.869423 3.677523 4.287118 10 H 2.176863 1.691611 2.875728 2.292200 3.049018 11 O 3.134115 2.690311 3.162382 3.033706 3.599408 12 H 2.178318 1.693253 3.699870 2.285890 3.028495 13 H 3.609045 3.074296 3.909947 2.871407 3.159304 14 O 3.135620 2.691580 4.321938 3.040828 3.591558 15 H 4.051936 3.502249 2.195847 2.932868 3.002350 16 H 5.012080 4.619238 2.446719 3.642739 3.352315 17 O 4.702652 4.150714 1.979671 3.190573 2.933002 18 H 5.007805 4.615823 6.886684 5.658488 6.361605 19 H 4.055193 3.505527 5.424757 4.263701 4.886224 20 O 4.708410 4.156538 6.178907 5.073220 5.728561 21 H 5.145074 4.392804 5.267718 5.074054 5.618789 22 H 4.105088 3.506628 5.266988 4.645148 5.408443 23 O 4.756504 4.136123 5.406433 5.054437 5.715747 24 H 5.146017 4.395090 3.450102 3.427934 3.089333 25 H 4.104700 3.507131 2.324578 2.192205 1.706664 26 O 4.753164 4.134204 3.284233 3.063509 2.693943 6 7 8 9 10 6 H 0.000000 7 H 1.559800 0.000000 8 O 0.998835 0.971855 0.000000 9 H 2.870742 3.910274 3.159242 0.000000 10 H 2.285550 3.699633 3.028565 1.563929 0.000000 11 O 3.040610 4.322183 3.591792 0.972087 1.000736 12 H 2.291518 2.874163 3.048250 4.409594 3.236280 13 H 3.675923 3.866604 4.285283 5.494985 4.409263 14 O 3.032207 3.159705 3.597633 5.259752 4.182413 15 H 4.261485 5.422780 4.884948 2.314021 2.181427 16 H 5.660620 6.887531 6.363411 3.774176 3.487753 17 O 5.068581 6.174211 5.725108 3.285664 3.060927 18 H 3.638227 2.443674 3.348172 6.253661 5.766928 19 H 2.934989 2.197320 3.004454 5.372048 4.711976 20 O 3.196524 1.986107 2.939505 5.593582 5.176879 21 H 3.425418 3.446987 3.087430 2.387114 3.521935 22 H 2.192400 2.326155 1.707695 2.201850 2.942557 23 O 3.065144 3.284439 2.695178 1.989799 3.195822 24 H 5.074718 5.267827 5.620132 5.827134 5.051383 25 H 4.644011 5.265741 5.407759 5.314849 4.233444 26 O 5.050907 5.402838 5.712911 6.000865 4.999250 11 12 13 14 15 11 O 0.000000 12 H 4.182965 0.000000 13 H 5.260050 1.563985 0.000000 14 O 5.096586 1.000429 0.972214 0.000000 15 H 1.688221 4.709248 5.368366 5.510012 0.000000 16 H 3.047929 5.770171 6.255304 6.536553 1.547879 17 O 2.677579 5.170396 5.585546 5.885990 0.996027 18 H 6.534386 3.483923 3.772511 3.044734 7.402766 19 H 5.513493 2.182272 2.312213 1.686795 6.149684 20 O 5.893483 3.063093 3.283882 2.676441 6.650828 21 H 3.269427 5.047551 5.820547 5.581163 4.022859 22 H 3.009014 4.233717 5.313828 4.847187 4.266250 23 O 2.941036 5.000237 5.999437 5.638601 4.055613 24 H 5.587044 3.520977 2.382726 3.266549 5.016837 25 H 4.847902 2.942549 2.202325 3.009241 4.271965 26 O 5.639525 3.191595 1.984905 2.936407 5.126608 16 17 18 19 20 16 H 0.000000 17 O 0.960553 0.000000 18 H 8.744880 7.995545 0.000000 19 H 7.406251 6.646864 1.547674 0.000000 20 O 8.001923 7.210757 0.960583 0.996139 0.000000 21 H 5.507255 4.760621 5.622262 5.014587 4.864579 22 H 5.807086 5.147916 4.723291 4.275735 4.130251 23 O 5.558969 4.919313 5.637502 5.128702 4.987212 24 H 5.626033 4.862353 5.508559 4.021816 4.760828 25 H 4.723646 4.121648 5.807492 4.267047 5.149818 26 O 5.639318 4.981107 5.557079 4.052451 4.917152 21 22 23 24 25 21 H 0.000000 22 H 1.545038 0.000000 23 O 0.960968 0.994032 0.000000 24 H 5.917170 6.027174 6.397382 0.000000 25 H 6.023096 5.911878 6.309565 1.545330 0.000000 26 O 6.393464 6.309151 6.756583 0.961012 0.994259 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002110 -0.000234 2.344124 2 8 0 -0.001598 0.000552 1.382827 3 1 0 -2.253049 -1.582728 0.001869 4 1 0 -0.975700 -1.291995 0.849725 5 8 0 -1.517918 -2.031035 0.452665 6 1 0 0.973624 1.291676 0.849605 7 1 0 2.251407 1.582076 0.003488 8 8 0 1.516475 2.030902 0.453969 9 1 0 -1.604485 2.231952 0.006754 10 1 0 -1.290020 0.978242 0.887207 11 8 0 -2.039586 1.529749 0.519152 12 1 0 1.288200 -0.977847 0.886578 13 1 0 1.602988 -2.229772 0.003604 14 8 0 2.037677 -1.528210 0.517468 15 1 0 -3.042143 0.444438 -0.297589 16 1 0 -4.360341 -0.344228 -0.107087 17 8 0 -3.591260 -0.293177 -0.680297 18 1 0 4.357226 0.346289 -0.096004 19 1 0 3.042783 -0.445664 -0.296863 20 8 0 3.595927 0.289376 -0.679017 21 1 0 -0.305623 2.941265 -1.866251 22 1 0 0.421830 2.926266 -0.503265 23 8 0 -0.317235 3.364146 -1.003409 24 1 0 0.308974 -2.943901 -1.865335 25 1 0 -0.423953 -2.924798 -0.505005 26 8 0 0.318816 -3.362432 -1.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6866934 0.6238698 0.3805163 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2982405261 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775469659 A.U. after 7 cycles Convg = 0.4832D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024134 0.000012563 0.000002823 2 8 0.000031260 -0.000044127 -0.000239389 3 1 0.000057940 0.000001675 -0.000030181 4 1 -0.000001465 0.000046918 0.000125951 5 8 0.000041904 -0.000100605 -0.000063695 6 1 0.000088210 -0.000018380 -0.000024496 7 1 -0.000112366 0.000062594 0.000060614 8 8 -0.000048921 -0.000025134 -0.000043031 9 1 -0.000056126 -0.000060386 0.000005948 10 1 -0.000342921 0.000254212 0.000169028 11 8 0.000315688 -0.000089788 -0.000051677 12 1 0.000360951 -0.000167591 0.000236242 13 1 0.000111335 0.000086833 -0.000096267 14 8 -0.000331312 0.000004251 -0.000081347 15 1 0.000028175 0.000055638 -0.000039967 16 1 0.000001441 0.000006872 -0.000041450 17 8 -0.000037394 0.000050464 0.000118501 18 1 -0.000002902 -0.000049004 -0.000001049 19 1 -0.000090159 -0.000094208 -0.000004195 20 8 0.000047286 0.000108297 0.000011680 21 1 -0.000014198 -0.000003994 0.000014308 22 1 -0.000066914 -0.000067577 0.000055422 23 8 0.000110492 0.000028586 -0.000074885 24 1 0.000031111 -0.000030445 0.000002085 25 1 -0.000077754 -0.000042801 -0.000104231 26 8 -0.000019226 0.000075139 0.000093257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360951 RMS 0.000110138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115356 RMS 0.000039274 Search for a local minimum. Step number 44 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 Trust test= 1.28D+00 RLast= 9.99D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00021 0.00271 0.00351 0.00498 Eigenvalues --- 0.00503 0.00516 0.00581 0.00660 0.00771 Eigenvalues --- 0.00781 0.00815 0.00909 0.01518 0.01735 Eigenvalues --- 0.01810 0.02273 0.02337 0.03300 0.04502 Eigenvalues --- 0.04627 0.04931 0.05029 0.05723 0.06390 Eigenvalues --- 0.07281 0.07472 0.08223 0.08492 0.08826 Eigenvalues --- 0.09134 0.09195 0.09451 0.09640 0.09967 Eigenvalues --- 0.10251 0.10766 0.11665 0.12776 0.13231 Eigenvalues --- 0.13730 0.14390 0.15566 0.15623 0.16654 Eigenvalues --- 0.17374 0.17731 0.18202 0.18480 0.19134 Eigenvalues --- 0.20247 0.20656 0.21074 0.21813 0.23270 Eigenvalues --- 0.39211 0.42836 0.44420 0.44820 0.46249 Eigenvalues --- 0.47933 0.48650 0.49908 0.51203 0.53538 Eigenvalues --- 0.53782 0.54127 0.54585 0.55256 0.55294 Eigenvalues --- 0.55492 0.557691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22439486D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00466898 RMS(Int)= 0.00018487 Iteration 2 RMS(Cart)= 0.00004831 RMS(Int)= 0.00003069 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81659 0.00000 -0.00002 0.00000 -0.00002 1.81657 R2 3.22017 0.00003 -0.00109 0.00134 0.00028 3.22045 R3 3.21941 0.00002 -0.00057 0.00004 -0.00053 3.21888 R4 3.19668 0.00012 0.00236 0.00076 0.00309 3.19977 R5 3.19979 0.00010 0.00160 0.00049 0.00208 3.20187 R6 1.83665 0.00010 -0.00021 0.00011 -0.00009 1.83656 R7 3.74104 0.00009 0.00639 -0.00103 0.00537 3.74641 R8 1.88768 -0.00001 0.00011 -0.00006 0.00007 1.88775 R9 3.22513 -0.00002 -0.00070 0.00043 -0.00026 3.22487 R10 1.88752 0.00011 0.00021 0.00012 0.00033 1.88786 R11 1.83654 0.00003 -0.00004 0.00004 0.00001 1.83655 R12 3.75320 0.00002 0.00014 -0.00022 -0.00008 3.75312 R13 3.22708 -0.00001 0.00093 -0.00079 0.00015 3.22723 R14 1.83698 0.00000 0.00016 0.00001 0.00016 1.83713 R15 3.76018 -0.00003 -0.00527 -0.00029 -0.00556 3.75461 R16 1.89112 -0.00006 -0.00030 -0.00011 -0.00044 1.89067 R17 3.19027 -0.00002 -0.00031 -0.00022 -0.00054 3.18973 R18 1.89054 -0.00002 -0.00014 -0.00002 -0.00017 1.89036 R19 1.83722 0.00002 0.00006 0.00003 0.00008 1.83730 R20 3.75093 0.00002 -0.00217 0.00021 -0.00197 3.74896 R21 3.18758 0.00006 0.00083 -0.00002 0.00082 3.18840 R22 1.88222 -0.00001 0.00010 -0.00004 0.00004 1.88226 R23 1.81518 0.00003 0.00001 0.00003 0.00004 1.81522 R24 1.81524 0.00002 -0.00001 0.00003 0.00002 1.81526 R25 1.88243 0.00001 -0.00012 0.00006 -0.00005 1.88238 R26 1.81597 0.00001 0.00001 0.00000 0.00001 1.81598 R27 1.87845 0.00004 -0.00003 0.00016 0.00014 1.87859 R28 1.81605 -0.00002 -0.00003 -0.00001 -0.00004 1.81601 R29 1.87888 -0.00001 0.00009 -0.00003 0.00007 1.87895 A1 1.88801 0.00001 -0.00021 -0.00021 -0.00040 1.88761 A2 1.89011 -0.00002 -0.00213 -0.00048 -0.00261 1.88750 A3 1.86822 0.00002 0.00094 0.00011 0.00106 1.86927 A4 1.86817 0.00003 0.00133 0.00029 0.00162 1.86979 A5 2.50506 0.00000 0.00234 0.00069 0.00301 2.50807 A6 1.48202 -0.00005 -0.00139 0.00002 -0.00140 1.48062 A7 1.47612 0.00003 0.00042 0.00002 0.00046 1.47658 A8 1.47694 0.00005 0.00091 -0.00009 0.00084 1.47778 A9 1.48082 -0.00005 0.00000 0.00019 0.00018 1.48099 A10 2.54680 -0.00004 -0.00227 -0.00040 -0.00268 2.54413 A11 2.90263 -0.00003 0.00219 0.00010 0.00219 2.90482 A12 3.05021 0.00008 0.00321 0.00037 0.00356 3.05376 A13 1.82727 0.00002 0.00044 -0.00012 0.00026 1.82752 A14 2.05570 0.00001 -0.00287 0.00044 -0.00244 2.05326 A15 1.83647 -0.00009 -0.00369 -0.00082 -0.00448 1.83198 A16 3.05178 0.00002 0.00148 0.00012 0.00156 3.05334 A17 2.90356 -0.00009 0.00166 -0.00012 0.00152 2.90508 A18 1.82637 0.00008 0.00010 -0.00003 0.00003 1.82640 A19 1.83557 -0.00007 -0.00329 -0.00006 -0.00335 1.83222 A20 2.05675 -0.00003 -0.00296 -0.00004 -0.00301 2.05375 A21 2.88867 0.00005 0.00060 0.00047 0.00102 2.88969 A22 3.06110 0.00003 0.00004 0.00016 0.00014 3.06124 A23 1.83041 -0.00009 -0.00025 -0.00038 -0.00061 1.82980 A24 2.06597 0.00003 -0.00021 0.00021 0.00004 2.06601 A25 1.84258 0.00005 0.00190 -0.00011 0.00168 1.84426 A26 3.05982 0.00005 0.00110 0.00022 0.00131 3.06113 A27 2.88942 0.00006 0.00106 -0.00031 0.00073 2.89015 A28 1.83075 -0.00011 -0.00018 -0.00062 -0.00083 1.82991 A29 1.84570 0.00003 -0.00158 -0.00001 -0.00158 1.84412 A30 2.06504 0.00005 0.00109 0.00002 0.00113 2.06618 A31 2.99564 -0.00002 0.00178 -0.00030 0.00131 2.99695 A32 1.54812 -0.00002 -0.00048 0.00051 -0.00014 1.54798 A33 1.87652 -0.00002 0.00071 0.00065 0.00139 1.87790 A34 1.82500 -0.00003 0.00061 -0.00001 0.00062 1.82563 A35 2.99755 -0.00004 -0.00187 -0.00010 -0.00198 2.99558 A36 1.86438 0.00004 0.00416 0.00054 0.00469 1.86908 A37 1.54332 0.00003 0.00167 0.00078 0.00244 1.54576 A38 1.82447 -0.00002 0.00011 0.00005 0.00014 1.82461 A39 2.99717 -0.00005 -0.00181 0.00020 -0.00160 2.99556 A40 1.78570 0.00001 0.00052 0.00186 0.00239 1.78809 A41 1.54570 0.00010 0.00296 0.00041 0.00336 1.54907 A42 1.82238 -0.00001 -0.00010 0.00014 0.00002 1.82240 A43 2.99248 0.00007 0.00136 0.00008 0.00145 2.99394 A44 1.78581 0.00004 0.00494 -0.00062 0.00433 1.79014 A45 1.55099 -0.00001 0.00013 0.00031 0.00044 1.55143 A46 1.82251 0.00002 0.00014 -0.00002 0.00012 1.82262 D1 -3.01199 0.00000 -0.02206 -0.00007 -0.02213 -3.03412 D2 0.12780 -0.00001 -0.02108 0.00026 -0.02079 0.10701 D3 1.41615 0.00000 -0.02260 -0.00020 -0.02280 1.39335 D4 -1.15885 0.00004 -0.02053 0.00024 -0.02028 -1.17913 D5 -3.00311 0.00000 -0.02345 0.00151 -0.02194 -3.02505 D6 0.14029 0.00001 -0.02443 0.00117 -0.02328 0.11700 D7 -1.14967 0.00003 -0.02216 0.00160 -0.02056 -1.17022 D8 1.42546 -0.00001 -0.02484 0.00114 -0.02370 1.40176 D9 -2.96863 0.00000 -0.03158 0.00495 -0.02662 -2.99525 D10 -1.09288 0.00000 -0.03220 0.00475 -0.02745 -1.12032 D11 1.43809 0.00001 -0.02962 0.00549 -0.02414 1.41396 D12 0.17223 0.00001 -0.03234 0.00505 -0.02729 0.14493 D13 -2.96456 0.00002 -0.03193 0.00503 -0.02690 -2.99147 D14 1.44460 0.00000 -0.03184 0.00524 -0.02662 1.41798 D15 -1.08697 -0.00001 -0.03416 0.00458 -0.02958 -1.11654 D16 0.17777 0.00001 -0.03118 0.00493 -0.02623 0.15154 D17 -0.19763 -0.00004 0.00247 0.00665 0.00913 -0.18849 D18 -2.22957 0.00006 0.00840 0.00752 0.01593 -2.21363 D19 0.20688 -0.00002 -0.01321 -0.00590 -0.01912 0.18776 D20 -1.62344 0.00002 -0.01374 -0.00609 -0.01981 -1.64325 D21 -1.28358 0.00002 0.02511 -0.00121 0.02392 -1.25966 D22 0.89465 -0.00001 0.02014 -0.00117 0.01897 0.91363 D23 2.18809 -0.00003 -0.00801 -0.00484 -0.01286 2.17523 D24 0.16113 0.00000 -0.00428 -0.00435 -0.00861 0.15252 D25 -1.29273 0.00002 0.02465 -0.00126 0.02338 -1.26935 D26 0.88579 -0.00001 0.01961 -0.00136 0.01825 0.90404 D27 -0.20528 -0.00001 0.00810 0.00463 0.01271 -0.19256 D28 -2.23602 0.00003 0.01382 0.00475 0.01855 -2.21747 D29 -1.61249 0.00001 -0.01134 -0.00608 -0.01743 -1.62992 D30 0.21510 0.00000 -0.01051 -0.00576 -0.01629 0.19881 D31 0.13002 -0.00002 -0.01039 0.00852 -0.00187 0.12815 D32 2.15579 0.00002 -0.01431 0.00841 -0.00590 2.14989 D33 0.27441 0.00000 -0.00671 -0.00879 -0.01553 0.25888 D34 -1.77338 -0.00002 -0.00882 -0.00849 -0.01724 -1.79062 D35 1.38294 0.00000 0.00214 0.01019 0.01235 1.39529 D36 -0.43992 -0.00002 0.00159 0.00990 0.01151 -0.42840 D37 -1.24533 -0.00001 0.03378 -0.00463 0.02914 -1.21619 D38 0.94962 0.00000 0.03439 -0.00465 0.02974 0.97936 D39 2.59093 -0.00003 -0.06557 0.00443 -0.06119 2.52974 D40 0.54959 0.00002 -0.06654 0.00487 -0.06168 0.48791 D41 -1.25008 -0.00002 0.03364 -0.00484 0.02879 -1.22130 D42 0.94562 -0.00001 0.03397 -0.00516 0.02882 0.97445 D43 0.25948 -0.00001 -0.00803 0.00319 -0.00484 0.25464 D44 -1.79201 0.00001 -0.00651 0.00365 -0.00286 -1.79487 D45 1.40369 0.00001 0.00545 -0.00476 0.00069 1.40438 D46 -0.42047 -0.00002 0.00510 -0.00479 0.00031 -0.42015 D47 0.56016 0.00005 -0.01246 -0.00594 -0.01838 0.54178 D48 2.60372 -0.00004 -0.01324 -0.00673 -0.01996 2.58376 D49 -0.50935 0.00001 0.06780 -0.00434 0.06344 -0.44591 D50 1.37155 -0.00001 0.06844 -0.00354 0.06487 1.43643 D51 -0.52202 -0.00001 0.01373 0.00721 0.02095 -0.50106 D52 1.34504 0.00003 0.01848 0.00798 0.02646 1.37150 D53 0.08245 0.00001 0.01294 -0.00960 0.00335 0.08580 D54 -1.70381 -0.00002 0.01164 -0.01163 0.00001 -1.70380 D55 0.04824 0.00001 0.00540 0.00591 0.01133 0.05957 D56 -1.73951 -0.00003 0.00026 0.00647 0.00674 -1.73277 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018551 0.001800 NO RMS Displacement 0.004707 0.001200 NO Predicted change in Energy=-2.609417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.089745 -0.051522 0.049465 2 8 0 0.072910 -0.009993 1.009705 3 1 0 2.803251 -0.008630 2.433945 4 1 0 1.593060 -0.516853 1.589780 5 8 0 2.450535 -0.809235 2.010685 6 1 0 -1.465293 0.542048 1.489929 7 1 0 -2.704471 0.106814 2.331640 8 8 0 -2.336304 0.868910 1.853967 9 1 0 0.139581 2.790049 2.272941 10 1 0 0.592609 1.540145 1.450237 11 8 0 0.900805 2.430532 1.786732 12 1 0 -0.463239 -1.518253 1.565163 13 1 0 -0.039948 -2.691628 2.507702 14 8 0 -0.783825 -2.376530 1.966737 15 1 0 2.326170 2.127463 2.638557 16 1 0 3.864828 2.199356 2.481845 17 8 0 3.183573 1.835875 3.053228 18 1 0 -3.765966 -2.089958 2.521207 19 1 0 -2.236218 -2.003089 2.739937 20 8 0 -3.110616 -1.682028 3.092915 21 1 0 -1.370317 2.730545 4.119826 22 1 0 -1.940720 2.259204 2.763414 23 8 0 -1.576867 3.053047 3.238463 24 1 0 1.406408 -2.476558 4.392026 25 1 0 2.022287 -2.115973 3.021267 26 8 0 1.640759 -2.868965 3.546686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961285 0.000000 3 H 3.612576 3.079484 0.000000 4 H 2.202059 1.704186 1.560598 0.000000 5 O 3.161305 2.700713 0.971867 0.998955 0.000000 6 H 2.201228 1.703360 4.406232 3.238019 4.175029 7 H 3.611238 3.078149 5.509882 4.405462 5.245594 8 O 3.160559 2.699919 5.246092 4.174929 5.074895 9 H 3.608442 3.072531 3.866997 3.676264 4.285339 10 H 2.179091 1.693246 2.872860 2.291640 3.047224 11 O 3.136321 2.691717 3.160332 3.033988 3.598320 12 H 2.180467 1.694355 3.701851 2.287307 3.031712 13 H 3.609697 3.073744 3.909949 2.870356 3.161161 14 O 3.137630 2.692657 4.323465 3.041394 3.594361 15 H 4.056226 3.507001 2.198264 2.937650 3.005642 16 H 5.023364 4.628938 2.450396 3.651644 3.357653 17 O 4.707084 4.154448 1.982513 3.194800 2.936128 18 H 5.013106 4.620375 6.891600 5.662276 6.367556 19 H 4.056767 3.506880 5.428420 4.265575 4.891089 20 O 4.707807 4.155755 6.181288 5.073619 5.732311 21 H 5.141937 4.389340 5.269151 5.072311 5.619380 22 H 4.102165 3.504205 5.268480 4.644514 5.409717 23 O 4.752437 4.131748 5.404309 5.050820 5.713548 24 H 5.145118 4.393433 3.446145 3.424597 3.088843 25 H 4.102229 3.504512 2.322874 2.188738 1.706528 26 O 4.751230 4.131361 3.281935 3.060095 2.693979 6 7 8 9 10 6 H 0.000000 7 H 1.559958 0.000000 8 O 0.999011 0.971858 0.000000 9 H 2.870930 3.910477 3.161696 0.000000 10 H 2.287517 3.701628 3.031845 1.563438 0.000000 11 O 3.041856 4.323726 3.594727 0.972170 1.000502 12 H 2.292294 2.872534 3.048003 4.407472 3.237564 13 H 3.677517 3.868069 4.286963 5.489638 4.407523 14 O 3.034772 3.160543 3.599414 5.257374 4.183501 15 H 4.267092 5.429969 4.892668 2.313842 2.182265 16 H 5.669283 6.896158 6.373253 3.777569 3.493737 17 O 5.072460 6.178949 5.730819 3.284080 3.061067 18 H 3.644734 2.447144 3.353213 6.255350 5.772503 19 H 2.938463 2.199467 3.007214 5.369979 4.713819 20 O 3.197368 1.986063 2.939699 5.588883 5.176356 21 H 3.422704 3.444059 3.087545 2.386277 3.520914 22 H 2.190073 2.324334 1.707776 2.202274 2.942658 23 O 3.061852 3.282394 2.695187 1.986856 3.192687 24 H 5.077481 5.274308 5.625103 5.816573 5.044828 25 H 4.644705 5.268644 5.410122 5.307883 4.228393 26 O 5.051021 5.404870 5.714370 5.991694 4.993392 11 12 13 14 15 11 O 0.000000 12 H 4.183612 0.000000 13 H 5.257503 1.563446 0.000000 14 O 5.096884 1.000338 0.972257 0.000000 15 H 1.687934 4.714257 5.370221 5.514468 0.000000 16 H 3.053204 5.778675 6.258568 6.543244 1.548289 17 O 2.677435 5.173370 5.584530 5.887705 0.996050 18 H 6.538580 3.485523 3.774308 3.046756 7.410433 19 H 5.514209 2.181424 2.313357 1.687229 6.155251 20 O 5.891584 3.060955 3.284930 2.676670 6.654118 21 H 3.269760 5.039978 5.811092 5.573327 4.027640 22 H 3.009572 4.229413 5.309337 4.843875 4.270748 23 O 2.938351 4.993685 5.991446 5.632629 4.055896 24 H 5.578774 3.522085 2.385137 3.269427 5.011748 25 H 4.842778 2.941997 2.201804 3.009018 4.271481 26 O 5.632906 3.190245 1.983863 2.935530 5.124332 16 17 18 19 20 16 H 0.000000 17 O 0.960576 0.000000 18 H 8.753787 7.999456 0.000000 19 H 7.412821 6.649055 1.547746 0.000000 20 O 8.005958 7.210688 0.960594 0.996115 0.000000 21 H 5.511070 4.761931 5.615333 5.006113 4.853245 22 H 5.812680 5.149910 4.722859 4.272588 4.124383 23 O 5.559974 4.917073 5.635345 5.123259 4.979408 24 H 5.617543 4.852604 5.513880 4.027691 4.766809 25 H 4.723134 4.119066 5.809871 4.269280 5.151711 26 O 5.636333 4.975871 5.557979 4.053583 4.918362 21 22 23 24 25 21 H 0.000000 22 H 1.545114 0.000000 23 O 0.960974 0.994107 0.000000 24 H 5.907471 6.023544 6.388049 0.000000 25 H 6.017086 5.908814 6.302369 1.545416 0.000000 26 O 6.383540 6.303858 6.746729 0.960991 0.994297 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000511 -0.000639 2.344521 2 8 0 -0.000295 -0.000776 1.383235 3 1 0 2.269928 1.561161 0.008586 4 1 0 0.986923 1.282894 0.852348 5 8 0 1.539402 2.016653 0.459568 6 1 0 -0.987200 -1.283739 0.852709 7 1 0 -2.269308 -1.562000 0.008766 8 8 0 -1.539021 -2.017931 0.459672 9 1 0 1.581231 -2.244009 0.002248 10 1 0 1.281079 -0.989544 0.885743 11 8 0 2.024447 -1.548366 0.516791 12 1 0 -1.281260 0.989404 0.883723 13 1 0 -1.579901 2.244127 0.000067 14 8 0 -2.023898 1.548264 0.513804 15 1 0 3.041898 -0.474439 -0.295978 16 1 0 4.368805 0.302678 -0.115410 17 8 0 3.594807 0.258334 -0.682567 18 1 0 -4.364065 -0.302008 -0.104929 19 1 0 -3.039713 0.474830 -0.300198 20 8 0 -3.597451 -0.256883 -0.681996 21 1 0 0.270184 -2.938649 -1.866695 22 1 0 -0.453282 -2.919996 -0.501549 23 8 0 0.282382 -3.361372 -1.003777 24 1 0 -0.269639 2.944106 -1.865977 25 1 0 0.455210 2.918559 -0.501334 26 8 0 -0.281670 3.361736 -1.000561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6873337 0.6234462 0.3806951 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2877288013 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775469452 A.U. after 12 cycles Convg = 0.7533D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001289 -0.000008073 0.000001233 2 8 0.000017792 -0.000027902 -0.000116547 3 1 0.000023437 0.000019488 0.000001573 4 1 0.000054859 0.000160423 -0.000011777 5 8 -0.000024944 -0.000149962 -0.000007221 6 1 0.000000125 -0.000076487 -0.000031501 7 1 -0.000088950 0.000047388 0.000053924 8 8 0.000025319 0.000017269 -0.000016207 9 1 -0.000044638 -0.000033131 -0.000014940 10 1 -0.000378904 0.000197715 0.000122342 11 8 0.000362657 -0.000051365 -0.000070284 12 1 0.000387563 -0.000165372 0.000139723 13 1 0.000059273 0.000047305 -0.000056618 14 8 -0.000311654 0.000051156 -0.000052316 15 1 -0.000102799 -0.000071001 0.000096593 16 1 -0.000003767 -0.000006043 -0.000021510 17 8 0.000048349 0.000095823 -0.000028696 18 1 -0.000000806 -0.000021494 0.000002086 19 1 -0.000046457 0.000003339 0.000006469 20 8 0.000019564 0.000015506 -0.000007325 21 1 -0.000012351 -0.000001717 0.000009577 22 1 -0.000018215 -0.000058485 0.000033592 23 8 0.000054366 0.000027847 -0.000039504 24 1 0.000012200 -0.000013682 -0.000000924 25 1 -0.000029330 -0.000034764 -0.000035538 26 8 -0.000003977 0.000036216 0.000043795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387563 RMS 0.000101012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069262 RMS 0.000022046 Search for a local minimum. Step number 45 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 45 44 Trust test=-7.95D-01 RLast= 1.90D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.59609. Iteration 1 RMS(Cart)= 0.00279969 RMS(Int)= 0.00008960 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81657 0.00000 0.00001 0.00000 0.00001 1.81658 R2 3.22045 0.00001 -0.00016 0.00000 -0.00017 3.22028 R3 3.21888 0.00003 0.00031 0.00000 0.00031 3.21920 R4 3.19977 0.00007 -0.00184 0.00000 -0.00184 3.19793 R5 3.20187 0.00005 -0.00124 0.00000 -0.00124 3.20063 R6 1.83656 0.00006 0.00005 0.00000 0.00005 1.83661 R7 3.74641 0.00004 -0.00320 0.00000 -0.00320 3.74320 R8 1.88775 0.00001 -0.00004 0.00000 -0.00005 1.88771 R9 3.22487 0.00000 0.00015 0.00000 0.00015 3.22502 R10 1.88786 0.00006 -0.00020 0.00000 -0.00020 1.88766 R11 1.83655 0.00002 0.00000 0.00000 0.00000 1.83654 R12 3.75312 0.00000 0.00005 0.00000 0.00005 3.75316 R13 3.22723 -0.00002 -0.00009 0.00000 -0.00009 3.22714 R14 1.83713 0.00000 -0.00009 0.00000 -0.00009 1.83704 R15 3.75461 -0.00002 0.00332 0.00000 0.00332 3.75793 R16 1.89067 -0.00003 0.00026 0.00000 0.00027 1.89094 R17 3.18973 -0.00004 0.00032 0.00000 0.00033 3.19006 R18 1.89036 -0.00002 0.00010 0.00000 0.00010 1.89047 R19 1.83730 0.00001 -0.00005 0.00000 -0.00005 1.83725 R20 3.74896 0.00001 0.00117 0.00000 0.00118 3.75013 R21 3.18840 0.00004 -0.00049 0.00000 -0.00049 3.18791 R22 1.88226 -0.00001 -0.00003 0.00000 -0.00002 1.88224 R23 1.81522 0.00001 -0.00003 0.00000 -0.00003 1.81520 R24 1.81526 0.00001 -0.00001 0.00000 -0.00001 1.81525 R25 1.88238 -0.00001 0.00003 0.00000 0.00003 1.88241 R26 1.81598 0.00001 -0.00001 0.00000 -0.00001 1.81597 R27 1.87859 0.00002 -0.00008 0.00000 -0.00009 1.87850 R28 1.81601 -0.00001 0.00002 0.00000 0.00002 1.81603 R29 1.87895 -0.00001 -0.00004 0.00000 -0.00004 1.87891 A1 1.88761 -0.00001 0.00024 0.00000 0.00024 1.88785 A2 1.88750 0.00000 0.00155 0.00000 0.00155 1.88905 A3 1.86927 0.00001 -0.00063 0.00000 -0.00063 1.86864 A4 1.86979 0.00001 -0.00097 0.00000 -0.00097 1.86882 A5 2.50807 0.00002 -0.00179 0.00000 -0.00179 2.50628 A6 1.48062 -0.00002 0.00084 0.00000 0.00084 1.48146 A7 1.47658 0.00003 -0.00027 0.00000 -0.00028 1.47630 A8 1.47778 0.00003 -0.00050 0.00000 -0.00051 1.47727 A9 1.48099 -0.00004 -0.00011 0.00000 -0.00011 1.48089 A10 2.54413 -0.00002 0.00160 0.00000 0.00160 2.54572 A11 2.90482 -0.00001 -0.00131 0.00000 -0.00129 2.90353 A12 3.05376 -0.00001 -0.00212 0.00000 -0.00212 3.05165 A13 1.82752 0.00001 -0.00015 0.00000 -0.00014 1.82738 A14 2.05326 0.00000 0.00146 0.00000 0.00146 2.05472 A15 1.83198 -0.00002 0.00267 0.00000 0.00267 1.83465 A16 3.05334 -0.00001 -0.00093 0.00000 -0.00093 3.05242 A17 2.90508 -0.00007 -0.00091 0.00000 -0.00090 2.90418 A18 1.82640 0.00007 -0.00002 0.00000 -0.00001 1.82639 A19 1.83222 -0.00004 0.00199 0.00000 0.00199 1.83421 A20 2.05375 -0.00002 0.00179 0.00000 0.00179 2.05554 A21 2.88969 0.00003 -0.00061 0.00000 -0.00060 2.88909 A22 3.06124 0.00002 -0.00008 0.00000 -0.00008 3.06116 A23 1.82980 -0.00005 0.00037 0.00000 0.00036 1.83016 A24 2.06601 0.00001 -0.00002 0.00000 -0.00003 2.06598 A25 1.84426 0.00003 -0.00100 0.00000 -0.00099 1.84327 A26 3.06113 0.00001 -0.00078 0.00000 -0.00078 3.06035 A27 2.89015 0.00004 -0.00044 0.00000 -0.00043 2.88972 A28 1.82991 -0.00006 0.00050 0.00000 0.00050 1.83041 A29 1.84412 0.00002 0.00094 0.00000 0.00094 1.84506 A30 2.06618 0.00002 -0.00068 0.00000 -0.00068 2.06550 A31 2.99695 -0.00002 -0.00078 0.00000 -0.00075 2.99620 A32 1.54798 -0.00001 0.00008 0.00000 0.00011 1.54809 A33 1.87790 -0.00001 -0.00083 0.00000 -0.00083 1.87707 A34 1.82563 -0.00001 -0.00037 0.00000 -0.00038 1.82525 A35 2.99558 0.00001 0.00118 0.00000 0.00118 2.99676 A36 1.86908 0.00002 -0.00280 0.00000 -0.00280 1.86628 A37 1.54576 0.00000 -0.00146 0.00000 -0.00145 1.54431 A38 1.82461 -0.00001 -0.00008 0.00000 -0.00008 1.82453 A39 2.99556 -0.00001 0.00096 0.00000 0.00095 2.99652 A40 1.78809 0.00001 -0.00142 0.00000 -0.00142 1.78667 A41 1.54907 0.00004 -0.00201 0.00000 -0.00201 1.54706 A42 1.82240 0.00000 -0.00001 0.00000 -0.00001 1.82239 A43 2.99394 0.00003 -0.00087 0.00000 -0.00087 2.99307 A44 1.79014 0.00001 -0.00258 0.00000 -0.00258 1.78756 A45 1.55143 0.00000 -0.00026 0.00000 -0.00026 1.55117 A46 1.82262 0.00001 -0.00007 0.00000 -0.00007 1.82255 D1 -3.03412 0.00000 0.01319 0.00000 0.01319 -3.02093 D2 0.10701 -0.00001 0.01239 0.00000 0.01239 0.11940 D3 1.39335 0.00000 0.01359 0.00000 0.01359 1.40694 D4 -1.17913 0.00002 0.01209 0.00000 0.01209 -1.16704 D5 -3.02505 0.00000 0.01308 0.00000 0.01308 -3.01197 D6 0.11700 0.00001 0.01388 0.00000 0.01388 0.13089 D7 -1.17022 0.00002 0.01225 0.00000 0.01225 -1.15797 D8 1.40176 0.00000 0.01413 0.00000 0.01413 1.41589 D9 -2.99525 0.00001 0.01587 0.00000 0.01587 -2.97938 D10 -1.12032 -0.00001 0.01636 0.00000 0.01636 -1.10396 D11 1.41396 0.00001 0.01439 0.00000 0.01439 1.42835 D12 0.14493 0.00002 0.01627 0.00000 0.01627 0.16120 D13 -2.99147 0.00001 0.01604 0.00000 0.01604 -2.97543 D14 1.41798 0.00001 0.01587 0.00000 0.01587 1.43385 D15 -1.11654 0.00000 0.01763 0.00000 0.01763 -1.09891 D16 0.15154 0.00000 0.01564 0.00000 0.01563 0.16717 D17 -0.18849 0.00000 -0.00544 0.00000 -0.00545 -0.19394 D18 -2.21363 0.00002 -0.00950 0.00000 -0.00950 -2.22313 D19 0.18776 0.00000 0.01139 0.00000 0.01140 0.19916 D20 -1.64325 0.00002 0.01181 0.00000 0.01181 -1.63144 D21 -1.25966 0.00000 -0.01426 0.00000 -0.01427 -1.27392 D22 0.91363 -0.00001 -0.01131 0.00000 -0.01131 0.90231 D23 2.17523 -0.00002 0.00766 0.00000 0.00766 2.18290 D24 0.15252 -0.00001 0.00513 0.00000 0.00513 0.15764 D25 -1.26935 0.00001 -0.01394 0.00000 -0.01394 -1.28329 D26 0.90404 0.00000 -0.01088 0.00000 -0.01087 0.89317 D27 -0.19256 0.00000 -0.00758 0.00000 -0.00757 -0.20014 D28 -2.21747 0.00001 -0.01106 0.00000 -0.01106 -2.22852 D29 -1.62992 0.00001 0.01039 0.00000 0.01040 -1.61952 D30 0.19881 0.00000 0.00971 0.00000 0.00971 0.20852 D31 0.12815 -0.00002 0.00111 0.00000 0.00111 0.12926 D32 2.14989 0.00002 0.00352 0.00000 0.00352 2.15341 D33 0.25888 0.00000 0.00926 0.00000 0.00926 0.26814 D34 -1.79062 -0.00001 0.01028 0.00000 0.01027 -1.78036 D35 1.39529 0.00000 -0.00736 0.00000 -0.00737 1.38793 D36 -0.42840 -0.00001 -0.00686 0.00000 -0.00687 -0.43527 D37 -1.21619 0.00000 -0.01737 0.00000 -0.01737 -1.23356 D38 0.97936 -0.00001 -0.01773 0.00000 -0.01773 0.96163 D39 2.52974 -0.00001 0.03647 0.00000 0.03648 2.56622 D40 0.48791 0.00002 0.03677 0.00000 0.03677 0.52468 D41 -1.22130 -0.00001 -0.01716 0.00000 -0.01716 -1.23846 D42 0.97445 0.00000 -0.01718 0.00000 -0.01718 0.95726 D43 0.25464 0.00001 0.00288 0.00000 0.00288 0.25752 D44 -1.79487 0.00000 0.00170 0.00000 0.00170 -1.79317 D45 1.40438 0.00000 -0.00041 0.00000 -0.00041 1.40397 D46 -0.42015 -0.00001 -0.00019 0.00000 -0.00019 -0.42034 D47 0.54178 0.00002 0.01096 0.00000 0.01096 0.55274 D48 2.58376 -0.00002 0.01190 0.00000 0.01190 2.59566 D49 -0.44591 0.00000 -0.03781 0.00000 -0.03781 -0.48372 D50 1.43643 -0.00002 -0.03867 0.00000 -0.03867 1.39776 D51 -0.50106 -0.00001 -0.01249 0.00000 -0.01249 -0.51355 D52 1.37150 0.00001 -0.01577 0.00000 -0.01577 1.35573 D53 0.08580 0.00001 -0.00200 0.00000 -0.00200 0.08381 D54 -1.70380 -0.00002 -0.00001 0.00000 -0.00001 -1.70381 D55 0.05957 -0.00001 -0.00675 0.00000 -0.00675 0.05282 D56 -1.73277 -0.00002 -0.00402 0.00000 -0.00402 -1.73679 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011058 0.001800 NO RMS Displacement 0.002803 0.001200 NO Predicted change in Energy=-1.861971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090810 -0.051281 0.049888 2 8 0 0.073627 -0.009614 1.010123 3 1 0 2.802315 -0.008245 2.437440 4 1 0 1.593490 -0.515936 1.591156 5 8 0 2.449538 -0.808989 2.014435 6 1 0 -1.464560 0.541251 1.492334 7 1 0 -2.702591 0.106225 2.335674 8 8 0 -2.334588 0.868468 1.858111 9 1 0 0.138669 2.792083 2.270139 10 1 0 0.591413 1.540490 1.449287 11 8 0 0.899930 2.431180 1.785112 12 1 0 -0.461436 -1.518148 1.563881 13 1 0 -0.039555 -2.692782 2.506023 14 8 0 -0.782855 -2.376347 1.965090 15 1 0 2.323866 2.126369 2.639044 16 1 0 3.861604 2.198586 2.475994 17 8 0 3.182969 1.836227 3.051172 18 1 0 -3.764135 -2.088909 2.517082 19 1 0 -2.234787 -2.003430 2.738843 20 8 0 -3.109749 -1.684389 3.092294 21 1 0 -1.368802 2.735240 4.119733 22 1 0 -1.940238 2.260794 2.764889 23 8 0 -1.578059 3.056227 3.238460 24 1 0 1.403030 -2.481031 4.391796 25 1 0 2.022143 -2.117390 3.023360 26 8 0 1.640688 -2.871876 3.546641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961292 0.000000 3 H 3.613103 3.079444 0.000000 4 H 2.202149 1.704097 1.560515 0.000000 5 O 3.161829 2.700481 0.971893 0.998931 0.000000 6 H 2.202481 1.703525 4.404701 3.237141 4.173236 7 H 3.612854 3.078618 5.507036 4.404282 5.242637 8 O 3.161988 2.699928 5.243283 4.173444 5.072096 9 H 3.607842 3.072682 3.868441 3.677025 4.286399 10 H 2.177765 1.692274 2.874563 2.291981 3.048290 11 O 3.135010 2.690884 3.161549 3.033832 3.598967 12 H 2.179186 1.693699 3.700673 2.286458 3.029797 13 H 3.609311 3.074072 3.909945 2.870971 3.160051 14 O 3.136435 2.692016 4.322554 3.041048 3.592689 15 H 4.053693 3.504194 2.196846 2.934841 3.003706 16 H 5.016650 4.623170 2.448200 3.646356 3.354471 17 O 4.704449 4.152231 1.980818 3.192298 2.934265 18 H 5.009948 4.617663 6.888671 5.660011 6.364007 19 H 4.055832 3.506074 5.426234 4.264449 4.888186 20 O 4.708169 4.156223 6.179870 5.073376 5.730076 21 H 5.143813 4.391412 5.268305 5.073364 5.619035 22 H 4.103911 3.505654 5.267596 4.644902 5.408963 23 O 4.754864 4.134360 5.405581 5.052988 5.714864 24 H 5.145655 4.394420 3.448504 3.426580 3.089134 25 H 4.103704 3.506075 2.323891 2.190800 1.706608 26 O 4.752385 4.133057 3.283305 3.062124 2.693956 6 7 8 9 10 6 H 0.000000 7 H 1.559868 0.000000 8 O 0.998905 0.971857 0.000000 9 H 2.870813 3.910356 3.160231 0.000000 10 H 2.286342 3.700440 3.029890 1.563732 0.000000 11 O 3.041112 4.322810 3.592979 0.972121 1.000644 12 H 2.291834 2.873504 3.048148 4.408743 3.236802 13 H 3.676571 3.867198 4.285962 5.492827 4.408561 14 O 3.033249 3.160045 3.598353 5.258796 4.182856 15 H 4.263767 5.425705 4.888083 2.313947 2.181780 16 H 5.664130 6.891032 6.367400 3.775560 3.490181 17 O 5.070154 6.176136 5.727424 3.285032 3.060990 18 H 3.640865 2.445077 3.350213 6.254354 5.769188 19 H 2.936399 2.198188 3.005569 5.371213 4.712721 20 O 3.196872 1.986089 2.939585 5.591686 5.176670 21 H 3.424322 3.445806 3.087476 2.386776 3.521527 22 H 2.191459 2.325419 1.707726 2.202022 2.942601 23 O 3.063812 3.283612 2.695179 1.988611 3.194559 24 H 5.075838 5.270451 5.622142 5.822866 5.048734 25 H 4.644298 5.266924 5.408720 5.312037 4.231404 26 O 5.050959 5.403666 5.713504 5.997162 4.996884 11 12 13 14 15 11 O 0.000000 12 H 4.183234 0.000000 13 H 5.259024 1.563771 0.000000 14 O 5.096712 1.000393 0.972232 0.000000 15 H 1.688106 4.711303 5.369140 5.511840 0.000000 16 H 3.050071 5.773624 6.256631 6.539269 1.548044 17 O 2.677526 5.171610 5.585139 5.886690 0.996038 18 H 6.536091 3.484564 3.773233 3.045545 7.405889 19 H 5.513785 2.181928 2.312673 1.686970 6.151952 20 O 5.892720 3.062228 3.284305 2.676533 6.652178 21 H 3.269565 5.044502 5.816733 5.578005 4.024794 22 H 3.009244 4.231982 5.312017 4.845853 4.268078 23 O 2.939955 4.997596 5.996213 5.636194 4.055731 24 H 5.583702 3.521431 2.383701 3.267713 5.014799 25 H 4.845834 2.942334 2.202115 3.009154 4.271794 26 O 5.636853 3.191057 1.984485 2.936055 5.125712 16 17 18 19 20 16 H 0.000000 17 O 0.960562 0.000000 18 H 8.748497 7.997137 0.000000 19 H 7.408915 6.647752 1.547704 0.000000 20 O 8.003567 7.210737 0.960587 0.996129 0.000000 21 H 5.508813 4.761163 5.619477 5.011166 4.860004 22 H 5.809363 5.148734 4.723127 4.274464 4.127883 23 O 5.559392 4.918421 5.636643 5.126504 4.984063 24 H 5.622606 4.858412 5.510708 4.024185 4.763246 25 H 4.723440 4.120605 5.808454 4.267949 5.150587 26 O 5.638115 4.978992 5.557441 4.052906 4.917643 21 22 23 24 25 21 H 0.000000 22 H 1.545069 0.000000 23 O 0.960970 0.994061 0.000000 24 H 5.913252 6.025709 6.393614 0.000000 25 H 6.020678 5.910648 6.306666 1.545365 0.000000 26 O 6.389462 6.307018 6.752609 0.961003 0.994274 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001052 0.000126 2.344286 2 8 0 -0.000831 0.000646 1.382994 3 1 0 -2.259956 -1.573946 0.004592 4 1 0 -0.980285 -1.288298 0.850791 5 8 0 -1.526694 -2.025191 0.455458 6 1 0 0.979165 1.288451 0.850861 7 1 0 2.258727 1.573903 0.005624 8 8 0 1.525679 2.025633 0.456276 9 1 0 -1.595011 2.236918 0.004930 10 1 0 -1.286381 0.982869 0.886615 11 8 0 -2.033431 1.537371 0.518196 12 1 0 1.285376 -0.982570 0.885430 13 1 0 1.593587 -2.235664 0.002173 14 8 0 2.032076 -1.536409 0.515987 15 1 0 -3.042081 0.456691 -0.296948 16 1 0 -4.363833 -0.327291 -0.110448 17 8 0 -3.592750 -0.278968 -0.681215 18 1 0 4.360064 0.328226 -0.099605 19 1 0 3.041556 -0.457572 -0.298217 20 8 0 3.596591 0.276103 -0.680224 21 1 0 -0.291176 2.940277 -1.866433 22 1 0 0.434666 2.923761 -0.502571 23 8 0 -0.303008 3.363087 -1.003556 24 1 0 0.292958 -2.944052 -1.865601 25 1 0 -0.436711 -2.922303 -0.503520 26 8 0 0.303667 -3.362213 -1.000410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6869489 0.6236997 0.3805878 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2936453104 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775470454 A.U. after 12 cycles Convg = 0.7501D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013885 0.000004294 0.000002106 2 8 0.000025602 -0.000037466 -0.000189835 3 1 0.000043430 0.000010062 -0.000017155 4 1 0.000020639 0.000094442 0.000070274 5 8 0.000016269 -0.000122900 -0.000040896 6 1 0.000052465 -0.000042576 -0.000027007 7 1 -0.000102204 0.000056388 0.000057588 8 8 -0.000019503 -0.000007507 -0.000032232 9 1 -0.000050780 -0.000049700 -0.000003022 10 1 -0.000356538 0.000232774 0.000150866 11 8 0.000333296 -0.000075123 -0.000058965 12 1 0.000372074 -0.000167035 0.000197698 13 1 0.000089945 0.000071407 -0.000080779 14 8 -0.000323181 0.000023060 -0.000069393 15 1 -0.000024205 0.000002333 0.000015264 16 1 -0.000000286 0.000001562 -0.000033272 17 8 -0.000003938 0.000070157 0.000058370 18 1 -0.000001791 -0.000037870 0.000000135 19 1 -0.000072409 -0.000054942 -0.000000362 20 8 0.000035616 0.000071048 0.000004526 21 1 -0.000013592 -0.000003213 0.000012165 22 1 -0.000047571 -0.000064833 0.000046305 23 8 0.000088437 0.000029471 -0.000060067 24 1 0.000023500 -0.000023656 0.000000710 25 1 -0.000058102 -0.000038998 -0.000076625 26 8 -0.000013289 0.000058821 0.000073603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372074 RMS 0.000103055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095858 RMS 0.000031613 Search for a local minimum. Step number 46 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 45 44 46 Eigenvalues --- 0.00012 0.00020 0.00256 0.00338 0.00489 Eigenvalues --- 0.00501 0.00512 0.00580 0.00659 0.00770 Eigenvalues --- 0.00779 0.00815 0.00905 0.01520 0.01692 Eigenvalues --- 0.01814 0.02282 0.02344 0.03251 0.04127 Eigenvalues --- 0.04517 0.04826 0.05028 0.05663 0.06385 Eigenvalues --- 0.06591 0.07461 0.08180 0.08497 0.08821 Eigenvalues --- 0.09122 0.09194 0.09442 0.09609 0.09957 Eigenvalues --- 0.10254 0.10763 0.11646 0.12574 0.12968 Eigenvalues --- 0.13345 0.14353 0.15085 0.15586 0.16580 Eigenvalues --- 0.17327 0.17669 0.18176 0.18488 0.19125 Eigenvalues --- 0.20254 0.20636 0.21059 0.21713 0.23270 Eigenvalues --- 0.39137 0.42836 0.44156 0.44433 0.46122 Eigenvalues --- 0.47838 0.48529 0.49903 0.51157 0.53529 Eigenvalues --- 0.53761 0.54128 0.54312 0.55255 0.55278 Eigenvalues --- 0.55475 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.35865501D-06. Quartic linear search produced a step of 0.55160. Iteration 1 RMS(Cart)= 0.00252782 RMS(Int)= 0.00005909 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81658 0.00000 0.00000 -0.00001 -0.00002 1.81656 R2 3.22028 0.00002 0.00006 0.00064 0.00071 3.22098 R3 3.21920 0.00002 -0.00012 -0.00150 -0.00162 3.21757 R4 3.19793 0.00010 0.00069 0.00095 0.00164 3.19957 R5 3.20063 0.00008 0.00046 0.00174 0.00220 3.20283 R6 1.83661 0.00008 -0.00002 0.00010 0.00008 1.83669 R7 3.74320 0.00007 0.00120 -0.00121 -0.00001 3.74319 R8 1.88771 0.00000 0.00001 -0.00004 -0.00002 1.88768 R9 3.22502 -0.00001 -0.00006 -0.00015 -0.00021 3.22481 R10 1.88766 0.00009 0.00007 0.00036 0.00044 1.88809 R11 1.83654 0.00003 0.00000 -0.00002 -0.00001 1.83653 R12 3.75316 0.00001 -0.00002 0.00055 0.00053 3.75369 R13 3.22714 -0.00001 0.00003 -0.00033 -0.00029 3.22684 R14 1.83704 0.00000 0.00004 0.00000 0.00003 1.83708 R15 3.75793 -0.00002 -0.00124 -0.00086 -0.00210 3.75583 R16 1.89094 -0.00005 -0.00010 -0.00008 -0.00018 1.89076 R17 3.19006 -0.00002 -0.00012 0.00093 0.00081 3.19087 R18 1.89047 -0.00002 -0.00004 -0.00011 -0.00016 1.89031 R19 1.83725 0.00002 0.00002 0.00003 0.00005 1.83731 R20 3.75013 0.00001 -0.00044 0.00020 -0.00024 3.74990 R21 3.18791 0.00005 0.00018 0.00067 0.00085 3.18876 R22 1.88224 -0.00001 0.00001 -0.00015 -0.00014 1.88210 R23 1.81520 0.00002 0.00001 0.00006 0.00007 1.81527 R24 1.81525 0.00002 0.00000 0.00007 0.00007 1.81532 R25 1.88241 0.00001 -0.00001 -0.00001 -0.00002 1.88239 R26 1.81597 0.00001 0.00000 0.00000 0.00001 1.81598 R27 1.87850 0.00003 0.00003 0.00007 0.00010 1.87860 R28 1.81603 -0.00001 -0.00001 -0.00003 -0.00004 1.81600 R29 1.87891 -0.00001 0.00002 0.00003 0.00004 1.87895 A1 1.88785 0.00000 -0.00009 0.00040 0.00031 1.88816 A2 1.88905 -0.00001 -0.00058 -0.00105 -0.00163 1.88742 A3 1.86864 0.00002 0.00023 -0.00019 0.00005 1.86869 A4 1.86882 0.00002 0.00036 0.00065 0.00102 1.86984 A5 2.50628 0.00001 0.00067 0.00065 0.00132 2.50760 A6 1.48146 -0.00004 -0.00031 -0.00039 -0.00069 1.48077 A7 1.47630 0.00003 0.00010 -0.00036 -0.00026 1.47604 A8 1.47727 0.00004 0.00019 0.00028 0.00047 1.47774 A9 1.48089 -0.00005 0.00004 0.00054 0.00059 1.48148 A10 2.54572 -0.00003 -0.00060 -0.00047 -0.00107 2.54465 A11 2.90353 -0.00002 0.00050 -0.00020 0.00029 2.90382 A12 3.05165 0.00004 0.00079 0.00233 0.00312 3.05477 A13 1.82738 0.00002 0.00006 -0.00021 -0.00014 1.82724 A14 2.05472 0.00001 -0.00054 0.00011 -0.00043 2.05429 A15 1.83465 -0.00007 -0.00100 -0.00152 -0.00253 1.83212 A16 3.05242 0.00001 0.00035 0.00098 0.00133 3.05375 A17 2.90418 -0.00008 0.00034 -0.00072 -0.00038 2.90380 A18 1.82639 0.00008 0.00001 -0.00051 -0.00050 1.82589 A19 1.83421 -0.00006 -0.00075 -0.00021 -0.00096 1.83325 A20 2.05554 -0.00003 -0.00067 -0.00088 -0.00155 2.05398 A21 2.88909 0.00004 0.00023 -0.00064 -0.00042 2.88867 A22 3.06116 0.00003 0.00004 -0.00032 -0.00030 3.06087 A23 1.83016 -0.00007 -0.00014 -0.00086 -0.00100 1.82916 A24 2.06598 0.00002 0.00001 0.00145 0.00145 2.06743 A25 1.84327 0.00005 0.00038 0.00071 0.00108 1.84435 A26 3.06035 0.00004 0.00029 0.00013 0.00042 3.06077 A27 2.88972 0.00005 0.00016 -0.00156 -0.00140 2.88832 A28 1.83041 -0.00009 -0.00018 -0.00105 -0.00123 1.82918 A29 1.84506 0.00003 -0.00035 0.00017 -0.00019 1.84487 A30 2.06550 0.00004 0.00025 0.00053 0.00078 2.06628 A31 2.99620 -0.00002 0.00031 -0.00136 -0.00107 2.99512 A32 1.54809 -0.00001 -0.00002 -0.00030 -0.00033 1.54775 A33 1.87707 -0.00001 0.00031 -0.00213 -0.00182 1.87525 A34 1.82525 -0.00002 0.00014 -0.00083 -0.00069 1.82457 A35 2.99676 -0.00002 -0.00044 -0.00078 -0.00122 2.99553 A36 1.86628 0.00003 0.00105 -0.00047 0.00058 1.86686 A37 1.54431 0.00002 0.00054 0.00123 0.00178 1.54608 A38 1.82453 -0.00002 0.00003 -0.00048 -0.00046 1.82408 A39 2.99652 -0.00003 -0.00036 -0.00006 -0.00042 2.99609 A40 1.78667 0.00001 0.00053 0.00209 0.00262 1.78928 A41 1.54706 0.00007 0.00075 0.00133 0.00208 1.54914 A42 1.82239 0.00000 0.00001 0.00010 0.00010 1.82248 A43 2.99307 0.00005 0.00032 0.00104 0.00135 2.99442 A44 1.78756 0.00003 0.00096 -0.00031 0.00066 1.78822 A45 1.55117 0.00000 0.00010 0.00025 0.00035 1.55152 A46 1.82255 0.00002 0.00003 0.00009 0.00012 1.82267 D1 -3.02093 0.00000 -0.00493 0.00967 0.00474 -3.01619 D2 0.11940 -0.00001 -0.00463 0.01036 0.00573 0.12513 D3 1.40694 0.00000 -0.00508 0.00998 0.00490 1.41184 D4 -1.16704 0.00003 -0.00452 0.01024 0.00572 -1.16132 D5 -3.01197 0.00000 -0.00489 0.01288 0.00799 -3.00398 D6 0.13089 0.00001 -0.00519 0.01218 0.00700 0.13789 D7 -1.15797 0.00002 -0.00458 0.01277 0.00819 -1.14978 D8 1.41589 -0.00001 -0.00528 0.01202 0.00674 1.42263 D9 -2.97938 0.00001 -0.00593 0.01990 0.01397 -2.96541 D10 -1.10396 0.00000 -0.00612 0.02021 0.01410 -1.08987 D11 1.42835 0.00001 -0.00538 0.02092 0.01554 1.44389 D12 0.16120 0.00002 -0.00608 0.01920 0.01312 0.17432 D13 -2.97543 0.00002 -0.00599 0.02073 0.01474 -2.96069 D14 1.43385 0.00000 -0.00593 0.02041 0.01449 1.44834 D15 -1.09891 -0.00001 -0.00659 0.01979 0.01320 -1.08571 D16 0.16717 0.00001 -0.00584 0.02143 0.01559 0.18276 D17 -0.19394 -0.00002 0.00203 0.00515 0.00718 -0.18676 D18 -2.22313 0.00005 0.00355 0.00714 0.01070 -2.21243 D19 0.19916 -0.00001 -0.00426 -0.00330 -0.00756 0.19160 D20 -1.63144 0.00002 -0.00442 -0.00221 -0.00662 -1.63806 D21 -1.27392 0.00001 0.00533 -0.01103 -0.00570 -1.27962 D22 0.90231 -0.00001 0.00423 -0.01177 -0.00754 0.89477 D23 2.18290 -0.00002 -0.00286 -0.00402 -0.00688 2.17602 D24 0.15764 0.00000 -0.00192 -0.00273 -0.00465 0.15299 D25 -1.28329 0.00002 0.00521 -0.01076 -0.00555 -1.28884 D26 0.89317 0.00000 0.00407 -0.01215 -0.00808 0.88509 D27 -0.20014 -0.00001 0.00283 0.00008 0.00291 -0.19723 D28 -2.22852 0.00002 0.00413 0.00119 0.00532 -2.22320 D29 -1.61952 0.00001 -0.00388 -0.00174 -0.00563 -1.62515 D30 0.20852 0.00000 -0.00363 -0.00190 -0.00553 0.20299 D31 0.12926 -0.00002 -0.00042 0.01177 0.01135 0.14061 D32 2.15341 0.00002 -0.00131 0.01049 0.00917 2.16258 D33 0.26814 0.00000 -0.00346 -0.00427 -0.00773 0.26041 D34 -1.78036 -0.00002 -0.00385 -0.00537 -0.00920 -1.78956 D35 1.38793 0.00000 0.00275 0.00785 0.01061 1.39854 D36 -0.43527 -0.00002 0.00256 0.00740 0.00996 -0.42531 D37 -1.23356 -0.00001 0.00649 -0.02236 -0.01587 -1.24943 D38 0.96163 0.00000 0.00663 -0.02077 -0.01414 0.94749 D39 2.56622 -0.00002 -0.01363 0.02865 0.01502 2.58124 D40 0.52468 0.00002 -0.01374 0.02837 0.01463 0.53931 D41 -1.23846 -0.00002 0.00641 -0.02153 -0.01512 -1.25357 D42 0.95726 0.00000 0.00642 -0.02139 -0.01497 0.94230 D43 0.25752 0.00000 -0.00108 0.00684 0.00576 0.26328 D44 -1.79317 0.00001 -0.00064 0.00710 0.00647 -1.78670 D45 1.40397 0.00001 0.00015 -0.00787 -0.00771 1.39625 D46 -0.42034 -0.00001 0.00007 -0.00801 -0.00794 -0.42828 D47 0.55274 0.00004 -0.00410 -0.00035 -0.00445 0.54829 D48 2.59566 -0.00003 -0.00445 -0.00126 -0.00570 2.58995 D49 -0.48372 0.00000 0.01414 -0.02724 -0.01311 -0.49683 D50 1.39776 -0.00001 0.01446 -0.02957 -0.01512 1.38264 D51 -0.51355 -0.00001 0.00467 0.00254 0.00720 -0.50635 D52 1.35573 0.00003 0.00590 0.00235 0.00825 1.36397 D53 0.08381 0.00001 0.00074 -0.01254 -0.01180 0.07201 D54 -1.70381 -0.00002 0.00000 -0.01504 -0.01504 -1.71885 D55 0.05282 0.00001 0.00252 0.00624 0.00877 0.06158 D56 -1.73679 -0.00002 0.00150 0.00649 0.00799 -1.72880 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-1.908554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.089940 -0.049853 0.050640 2 8 0 0.073085 -0.009389 1.010923 3 1 0 2.805113 -0.008992 2.434340 4 1 0 1.593600 -0.515648 1.591401 5 8 0 2.451037 -0.809266 2.011434 6 1 0 -1.464893 0.540885 1.491436 7 1 0 -2.703977 0.106867 2.333520 8 8 0 -2.335880 0.868551 1.855154 9 1 0 0.139556 2.791641 2.273494 10 1 0 0.591439 1.540881 1.452167 11 8 0 0.901203 2.430593 1.789147 12 1 0 -0.461415 -1.519313 1.565000 13 1 0 -0.039383 -2.694099 2.505581 14 8 0 -0.783322 -2.377543 1.965547 15 1 0 2.325658 2.124410 2.642573 16 1 0 3.862429 2.197269 2.474957 17 8 0 3.185856 1.834105 3.052113 18 1 0 -3.764459 -2.089145 2.520086 19 1 0 -2.235112 -2.003809 2.740151 20 8 0 -3.109454 -1.683010 3.093516 21 1 0 -1.374919 2.737193 4.118757 22 1 0 -1.941580 2.260210 2.762683 23 8 0 -1.579341 3.056080 3.235585 24 1 0 1.404032 -2.477315 4.390636 25 1 0 2.022431 -2.116619 3.021014 26 8 0 1.641093 -2.869908 3.546146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961283 0.000000 3 H 3.613290 3.080599 0.000000 4 H 2.202704 1.704470 1.560452 0.000000 5 O 3.161677 2.701014 0.971935 0.998918 0.000000 6 H 2.200539 1.702666 4.407310 3.237381 4.174663 7 H 3.611382 3.078125 5.511231 4.405387 5.245685 8 O 3.159800 2.699373 5.247413 4.174492 5.074846 9 H 3.607995 3.073154 3.869704 3.676637 4.286974 10 H 2.178580 1.693140 2.875260 2.291948 3.048618 11 O 3.135788 2.691640 3.161126 3.032961 3.598344 12 H 2.180961 1.694863 3.702300 2.287166 3.030816 13 H 3.610471 3.074788 3.912293 2.871934 3.162115 14 O 3.138088 2.693120 4.325121 3.042433 3.594813 15 H 4.055117 3.505633 2.196507 2.934413 3.003416 16 H 5.015829 4.622971 2.446866 3.645295 3.353525 17 O 4.705617 4.153826 1.980811 3.192225 2.934345 18 H 5.011314 4.618409 6.891565 5.661020 6.366255 19 H 4.056757 3.506524 5.429243 4.265358 4.890598 20 O 4.707698 4.155329 6.182148 5.073244 5.731788 21 H 5.144222 4.393070 5.277448 5.077461 5.626378 22 H 4.101054 3.504086 5.271449 4.644867 5.411205 23 O 4.751547 4.132401 5.409261 5.052538 5.716939 24 H 5.143440 4.391417 3.447135 3.423418 3.088562 25 H 4.102337 3.504402 2.323547 2.188789 1.706496 26 O 4.751563 4.131413 3.282666 3.060363 2.693993 6 7 8 9 10 6 H 0.000000 7 H 1.559746 0.000000 8 O 0.999136 0.971851 0.000000 9 H 2.872590 3.911176 3.162446 0.000000 10 H 2.286927 3.700399 3.030449 1.563067 0.000000 11 O 3.042703 4.323583 3.594863 0.972139 1.000548 12 H 2.292770 2.874748 3.049542 4.409927 3.238213 13 H 3.677728 3.869764 4.288289 5.493562 4.409385 14 O 3.034228 3.161742 3.599965 5.259943 4.184206 15 H 4.266256 5.428003 4.891537 2.315266 2.182908 16 H 5.664917 6.892567 6.369354 3.775401 3.489458 17 O 5.073224 6.179795 5.731891 3.286802 3.062157 18 H 3.641865 2.445792 3.351260 6.254935 5.769869 19 H 2.937344 2.200031 3.007296 5.371513 4.713079 20 O 3.196396 1.986370 2.939800 5.590260 5.175337 21 H 3.425592 3.445589 3.088555 2.387801 3.522560 22 H 2.190749 2.324289 1.707571 2.202918 2.941271 23 O 3.062901 3.282740 2.695037 1.987500 3.191974 24 H 5.074014 5.271192 5.622316 5.817481 5.043888 25 H 4.643637 5.268346 5.409745 5.309898 4.229223 26 O 5.049999 5.404746 5.714179 5.993946 4.994155 11 12 13 14 15 11 O 0.000000 12 H 4.184343 0.000000 13 H 5.259320 1.562986 0.000000 14 O 5.097736 1.000310 0.972260 0.000000 15 H 1.688536 4.712288 5.369378 5.512867 0.000000 16 H 3.048546 5.773788 6.257040 6.539985 1.547601 17 O 2.677782 5.172959 5.586188 5.888377 0.995963 18 H 6.536873 3.485254 3.773906 3.045958 7.406657 19 H 5.514055 2.182136 2.313600 1.687418 6.152425 20 O 5.891390 3.061907 3.285316 2.676861 6.651334 21 H 3.271364 5.047179 5.821076 5.580935 4.030991 22 H 3.009687 4.232037 5.313157 4.846209 4.271087 23 O 2.938796 4.997483 5.997411 5.636569 4.058163 24 H 5.577467 3.518790 2.384088 3.267344 5.008093 25 H 4.842704 2.940449 2.202324 3.009043 4.268664 26 O 5.632920 3.188979 1.984360 2.935729 5.121356 16 17 18 19 20 16 H 0.000000 17 O 0.960598 0.000000 18 H 8.748988 7.998863 0.000000 19 H 7.409412 6.649345 1.547454 0.000000 20 O 8.002895 7.211293 0.960624 0.996120 0.000000 21 H 5.515742 4.770112 5.617757 5.011745 4.857770 22 H 5.811477 5.153245 4.722143 4.274170 4.125817 23 O 5.561383 4.922803 5.635603 5.126204 4.982008 24 H 5.618298 4.853337 5.510257 4.023889 4.762878 25 H 4.721589 4.118585 5.808595 4.268287 5.150681 26 O 5.635429 4.975751 5.557191 4.052742 4.917448 21 22 23 24 25 21 H 0.000000 22 H 1.545171 0.000000 23 O 0.960973 0.994113 0.000000 24 H 5.915030 6.023911 6.391645 0.000000 25 H 6.025489 5.910732 6.306791 1.545439 0.000000 26 O 6.392480 6.306145 6.751665 0.960984 0.994297 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000588 0.001814 2.343305 2 8 0 -0.000125 0.001191 1.382022 3 1 0 -2.271064 -1.562358 0.007888 4 1 0 -0.987882 -1.282168 0.850473 5 8 0 -1.539598 -2.016871 0.458480 6 1 0 0.987556 1.282648 0.851525 7 1 0 2.268977 1.562013 0.007297 8 8 0 1.538914 2.017585 0.458912 9 1 0 -1.582011 2.245500 0.001809 10 1 0 -1.280442 0.990787 0.883812 11 8 0 -2.024737 1.548180 0.514442 12 1 0 1.280441 -0.991107 0.883967 13 1 0 1.581012 -2.246104 0.002171 14 8 0 2.024200 -1.549080 0.515038 15 1 0 -3.039597 0.472142 -0.300024 16 1 0 -4.365538 -0.302712 -0.108842 17 8 0 -3.595532 -0.260835 -0.681630 18 1 0 4.362502 0.302333 -0.103406 19 1 0 3.039384 -0.475653 -0.300153 20 8 0 3.597226 0.255863 -0.682190 21 1 0 -0.269808 2.947233 -1.865620 22 1 0 0.453522 2.921659 -0.500448 23 8 0 -0.281901 3.365744 -1.000650 24 1 0 0.272449 -2.942890 -1.864920 25 1 0 -0.454666 -2.918884 -0.501428 26 8 0 0.282273 -3.362308 -1.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6869625 0.6235946 0.3804961 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.2564880190 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775472411 A.U. after 7 cycles Convg = 0.6221D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008098 -0.000021202 0.000001672 2 8 0.000017341 -0.000034292 -0.000092616 3 1 0.000023043 -0.000030812 0.000004276 4 1 0.000047007 0.000099234 -0.000060908 5 8 -0.000037932 -0.000085194 0.000003936 6 1 -0.000006496 0.000011328 -0.000042225 7 1 -0.000112105 0.000051683 0.000058928 8 8 0.000063011 -0.000062684 -0.000000428 9 1 -0.000048792 0.000004634 0.000011966 10 1 -0.000265050 0.000167033 0.000116188 11 8 0.000247927 -0.000097760 -0.000039330 12 1 0.000263235 -0.000121357 0.000104002 13 1 0.000036043 0.000022081 -0.000023713 14 8 -0.000185150 0.000063118 -0.000053272 15 1 -0.000056946 -0.000001567 -0.000008712 16 1 0.000008633 -0.000007615 -0.000000004 17 8 0.000023634 0.000086063 0.000019479 18 1 -0.000011833 -0.000008714 0.000029610 19 1 -0.000059176 0.000029791 0.000023610 20 8 0.000032817 -0.000022330 -0.000053708 21 1 -0.000007501 0.000003026 0.000006902 22 1 -0.000032342 -0.000045813 -0.000011060 23 8 0.000066129 0.000018319 -0.000006233 24 1 0.000020410 -0.000004008 0.000004669 25 1 -0.000019876 -0.000033120 -0.000009511 26 8 -0.000014128 0.000020157 0.000016479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265050 RMS 0.000073686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079286 RMS 0.000022448 Search for a local minimum. Step number 47 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 45 44 46 47 Trust test= 1.03D+00 RLast= 7.67D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00010 0.00020 0.00237 0.00330 0.00482 Eigenvalues --- 0.00501 0.00513 0.00581 0.00657 0.00769 Eigenvalues --- 0.00782 0.00816 0.00913 0.01524 0.01694 Eigenvalues --- 0.01827 0.02309 0.02422 0.03205 0.03883 Eigenvalues --- 0.04524 0.04815 0.05029 0.05622 0.06364 Eigenvalues --- 0.06452 0.07462 0.08188 0.08534 0.08838 Eigenvalues --- 0.09128 0.09195 0.09444 0.09600 0.09947 Eigenvalues --- 0.10274 0.10763 0.11663 0.12374 0.12915 Eigenvalues --- 0.13557 0.14461 0.15132 0.15634 0.16568 Eigenvalues --- 0.17318 0.17793 0.18177 0.18518 0.19124 Eigenvalues --- 0.20250 0.20630 0.21067 0.21716 0.23350 Eigenvalues --- 0.39175 0.42854 0.44037 0.44429 0.46115 Eigenvalues --- 0.47875 0.48512 0.49908 0.51164 0.53528 Eigenvalues --- 0.53765 0.54136 0.54259 0.55256 0.55282 Eigenvalues --- 0.55473 0.557581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.65413072D-06. Quartic linear search produced a step of 0.90828. Iteration 1 RMS(Cart)= 0.00346602 RMS(Int)= 0.00013277 Iteration 2 RMS(Cart)= 0.00002496 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81656 0.00000 -0.00002 0.00001 0.00000 1.81656 R2 3.22098 0.00001 0.00064 -0.00008 0.00058 3.22156 R3 3.21757 0.00004 -0.00147 0.00009 -0.00139 3.21618 R4 3.19957 0.00006 0.00149 -0.00045 0.00103 3.20060 R5 3.20283 0.00003 0.00200 -0.00002 0.00197 3.20480 R6 1.83669 0.00005 0.00007 0.00010 0.00017 1.83686 R7 3.74319 0.00007 -0.00001 -0.00221 -0.00222 3.74097 R8 1.88768 0.00002 -0.00002 0.00003 0.00002 1.88770 R9 3.22481 0.00001 -0.00019 0.00111 0.00092 3.22573 R10 1.88809 0.00004 0.00040 -0.00002 0.00037 1.88847 R11 1.83653 0.00003 -0.00001 -0.00003 -0.00004 1.83649 R12 3.75369 0.00000 0.00048 0.00093 0.00141 3.75511 R13 3.22684 -0.00001 -0.00027 -0.00034 -0.00061 3.22623 R14 1.83708 0.00002 0.00003 -0.00004 0.00000 1.83707 R15 3.75583 -0.00003 -0.00191 0.00210 0.00019 3.75602 R16 1.89076 -0.00004 -0.00016 0.00005 -0.00012 1.89065 R17 3.19087 -0.00004 0.00074 0.00023 0.00095 3.19182 R18 1.89031 -0.00003 -0.00014 -0.00008 -0.00023 1.89008 R19 1.83731 0.00002 0.00005 -0.00004 0.00002 1.83732 R20 3.74990 0.00001 -0.00021 0.00174 0.00153 3.75143 R21 3.18876 0.00005 0.00077 0.00037 0.00114 3.18990 R22 1.88210 0.00001 -0.00013 -0.00003 -0.00017 1.88192 R23 1.81527 0.00000 0.00006 0.00000 0.00006 1.81533 R24 1.81532 -0.00001 0.00006 -0.00002 0.00004 1.81536 R25 1.88239 -0.00002 -0.00002 -0.00014 -0.00015 1.88225 R26 1.81598 0.00000 0.00001 -0.00001 -0.00001 1.81597 R27 1.87860 0.00004 0.00009 0.00007 0.00016 1.87876 R28 1.81600 0.00000 -0.00003 0.00003 -0.00001 1.81599 R29 1.87895 -0.00001 0.00004 -0.00012 -0.00008 1.87887 A1 1.88816 -0.00002 0.00029 -0.00053 -0.00024 1.88792 A2 1.88742 0.00000 -0.00148 0.00068 -0.00080 1.88662 A3 1.86869 0.00002 0.00005 -0.00008 -0.00003 1.86866 A4 1.86984 0.00001 0.00092 -0.00022 0.00071 1.87055 A5 2.50760 0.00002 0.00120 -0.00015 0.00104 2.50865 A6 1.48077 -0.00002 -0.00063 0.00076 0.00015 1.48092 A7 1.47604 0.00002 -0.00024 -0.00017 -0.00043 1.47561 A8 1.47774 0.00002 0.00042 -0.00043 -0.00003 1.47771 A9 1.48148 -0.00004 0.00053 -0.00006 0.00048 1.48196 A10 2.54465 -0.00003 -0.00097 0.00030 -0.00069 2.54397 A11 2.90382 -0.00002 0.00026 -0.00072 -0.00048 2.90334 A12 3.05477 -0.00004 0.00283 -0.00164 0.00118 3.05594 A13 1.82724 0.00002 -0.00013 -0.00004 -0.00016 1.82708 A14 2.05429 -0.00001 -0.00039 0.00124 0.00086 2.05515 A15 1.83212 -0.00001 -0.00230 0.00153 -0.00079 1.83133 A16 3.05375 -0.00002 0.00121 -0.00080 0.00040 3.05414 A17 2.90380 -0.00008 -0.00034 -0.00119 -0.00154 2.90227 A18 1.82589 0.00008 -0.00046 0.00062 0.00016 1.82605 A19 1.83325 -0.00003 -0.00087 0.00138 0.00049 1.83374 A20 2.05398 -0.00003 -0.00141 0.00091 -0.00049 2.05350 A21 2.88867 0.00001 -0.00038 -0.00044 -0.00086 2.88781 A22 3.06087 0.00002 -0.00027 -0.00005 -0.00036 3.06050 A23 1.82916 -0.00002 -0.00091 -0.00008 -0.00099 1.82817 A24 2.06743 -0.00001 0.00132 0.00072 0.00205 2.06948 A25 1.84435 0.00003 0.00098 -0.00061 0.00032 1.84468 A26 3.06077 0.00000 0.00038 -0.00080 -0.00045 3.06032 A27 2.88832 0.00002 -0.00127 -0.00136 -0.00265 2.88568 A28 1.82918 -0.00003 -0.00112 -0.00008 -0.00122 1.82796 A29 1.84487 0.00003 -0.00017 0.00133 0.00115 1.84603 A30 2.06628 0.00001 0.00071 0.00012 0.00085 2.06713 A31 2.99512 0.00000 -0.00098 -0.00058 -0.00162 2.99350 A32 1.54775 -0.00002 -0.00030 -0.00037 -0.00077 1.54699 A33 1.87525 0.00000 -0.00165 -0.00175 -0.00340 1.87185 A34 1.82457 0.00002 -0.00062 -0.00028 -0.00089 1.82368 A35 2.99553 0.00002 -0.00111 0.00147 0.00035 2.99588 A36 1.86686 0.00003 0.00053 -0.00222 -0.00170 1.86516 A37 1.54608 -0.00001 0.00161 -0.00110 0.00052 1.54660 A38 1.82408 0.00002 -0.00041 0.00033 -0.00009 1.82399 A39 2.99609 0.00000 -0.00039 0.00123 0.00082 2.99692 A40 1.78928 0.00001 0.00238 0.00181 0.00418 1.79346 A41 1.54914 0.00003 0.00189 -0.00114 0.00074 1.54988 A42 1.82248 0.00000 0.00009 0.00019 0.00028 1.82276 A43 2.99442 0.00002 0.00123 -0.00022 0.00099 2.99541 A44 1.78822 0.00002 0.00060 -0.00292 -0.00232 1.78590 A45 1.55152 0.00000 0.00031 -0.00023 0.00008 1.55160 A46 1.82267 0.00000 0.00011 -0.00022 -0.00011 1.82256 D1 -3.01619 0.00001 0.00430 0.01229 0.01660 -2.99960 D2 0.12513 -0.00001 0.00520 0.01173 0.01693 0.14205 D3 1.41184 -0.00001 0.00445 0.01214 0.01658 1.42841 D4 -1.16132 0.00002 0.00520 0.01201 0.01721 -1.14411 D5 -3.00398 -0.00001 0.00726 0.01380 0.02106 -2.98292 D6 0.13789 0.00001 0.00636 0.01436 0.02073 0.15862 D7 -1.14978 0.00002 0.00744 0.01358 0.02102 -1.12875 D8 1.42263 -0.00001 0.00612 0.01405 0.02016 1.44278 D9 -2.96541 0.00001 0.01269 0.02250 0.03519 -2.93022 D10 -1.08987 -0.00001 0.01280 0.02218 0.03498 -1.05488 D11 1.44389 0.00000 0.01412 0.02192 0.03604 1.47993 D12 0.17432 0.00002 0.01192 0.02289 0.03481 0.20913 D13 -2.96069 0.00001 0.01338 0.02229 0.03567 -2.92502 D14 1.44834 0.00002 0.01316 0.02289 0.03605 1.48438 D15 -1.08571 0.00000 0.01199 0.02298 0.03497 -1.05074 D16 0.18276 0.00000 0.01416 0.02190 0.03605 0.21881 D17 -0.18676 0.00001 0.00653 0.00434 0.01087 -0.17589 D18 -2.21243 0.00001 0.00972 0.00177 0.01151 -2.20093 D19 0.19160 0.00001 -0.00686 0.00219 -0.00466 0.18694 D20 -1.63806 0.00000 -0.00601 0.00271 -0.00329 -1.64135 D21 -1.27962 0.00000 -0.00518 -0.01509 -0.02027 -1.29989 D22 0.89477 -0.00001 -0.00685 -0.01291 -0.01976 0.87501 D23 2.17602 -0.00001 -0.00625 0.00106 -0.00519 2.17083 D24 0.15299 -0.00002 -0.00423 -0.00067 -0.00489 0.14810 D25 -1.28884 0.00001 -0.00504 -0.01458 -0.01962 -1.30847 D26 0.88509 0.00000 -0.00734 -0.01253 -0.01986 0.86523 D27 -0.19723 0.00000 0.00264 -0.00027 0.00236 -0.19487 D28 -2.22320 0.00000 0.00484 -0.00294 0.00190 -2.22130 D29 -1.62515 -0.00001 -0.00511 0.00126 -0.00385 -1.62900 D30 0.20299 0.00001 -0.00502 0.00114 -0.00388 0.19912 D31 0.14061 -0.00003 0.01031 0.01043 0.02073 0.16135 D32 2.16258 0.00004 0.00833 0.01269 0.02102 2.18359 D33 0.26041 0.00000 -0.00702 -0.00196 -0.00900 0.25141 D34 -1.78956 -0.00001 -0.00836 -0.00154 -0.00987 -1.79943 D35 1.39854 0.00000 0.00964 0.00505 0.01469 1.41323 D36 -0.42531 -0.00001 0.00905 0.00504 0.01409 -0.41121 D37 -1.24943 0.00000 -0.01441 -0.02320 -0.03760 -1.28703 D38 0.94749 -0.00001 -0.01284 -0.02272 -0.03557 0.91192 D39 2.58124 -0.00001 0.01364 0.03681 0.05043 2.63167 D40 0.53931 0.00001 0.01329 0.03695 0.05024 0.58956 D41 -1.25357 -0.00001 -0.01373 -0.02332 -0.03706 -1.29063 D42 0.94230 0.00001 -0.01359 -0.02252 -0.03611 0.90618 D43 0.26328 0.00001 0.00523 0.00661 0.01184 0.27512 D44 -1.78670 -0.00001 0.00587 0.00490 0.01078 -1.77592 D45 1.39625 0.00000 -0.00700 -0.00653 -0.01354 1.38272 D46 -0.42828 -0.00001 -0.00721 -0.00615 -0.01335 -0.44163 D47 0.54829 0.00001 -0.00404 0.00115 -0.00288 0.54541 D48 2.58995 -0.00001 -0.00518 0.00211 -0.00307 2.58688 D49 -0.49683 0.00000 -0.01190 -0.03766 -0.04956 -0.54639 D50 1.38264 0.00000 -0.01373 -0.03959 -0.05333 1.32931 D51 -0.50635 -0.00001 0.00654 -0.00165 0.00490 -0.50144 D52 1.36397 0.00002 0.00749 -0.00422 0.00328 1.36725 D53 0.07201 0.00001 -0.01071 -0.01200 -0.02272 0.04929 D54 -1.71885 -0.00001 -0.01366 -0.01358 -0.02724 -1.74609 D55 0.06158 0.00000 0.00796 0.00152 0.00948 0.07106 D56 -1.72880 -0.00002 0.00726 0.00460 0.01186 -1.71694 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017312 0.001800 NO RMS Displacement 0.003467 0.001200 NO Predicted change in Energy=-2.984276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090515 -0.047714 0.051804 2 8 0 0.073550 -0.008769 1.012146 3 1 0 2.809187 -0.009783 2.431494 4 1 0 1.594846 -0.514796 1.591674 5 8 0 2.452699 -0.809796 2.009910 6 1 0 -1.464538 0.539611 1.491865 7 1 0 -2.704844 0.106936 2.333287 8 8 0 -2.335863 0.868004 1.854662 9 1 0 0.140355 2.792102 2.277644 10 1 0 0.590604 1.541798 1.455954 11 8 0 0.902221 2.430313 1.794198 12 1 0 -0.459478 -1.520718 1.565310 13 1 0 -0.039019 -2.696470 2.504015 14 8 0 -0.783070 -2.378627 1.964878 15 1 0 2.326925 2.120449 2.646875 16 1 0 3.861607 2.194931 2.466670 17 8 0 3.190485 1.831646 3.050132 18 1 0 -3.764686 -2.088731 2.520170 19 1 0 -2.235313 -2.004742 2.739877 20 8 0 -3.109219 -1.683748 3.093922 21 1 0 -1.384080 2.743507 4.119205 22 1 0 -1.942541 2.259757 2.761866 23 8 0 -1.582266 3.057704 3.232941 24 1 0 1.400908 -2.473129 4.389620 25 1 0 2.022641 -2.116477 3.020565 26 8 0 1.641111 -2.868484 3.547313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961281 0.000000 3 H 3.613244 3.081924 0.000000 4 H 2.202811 1.704775 1.560435 0.000000 5 O 3.161465 2.701393 0.972027 0.998928 0.000000 6 H 2.199299 1.701931 4.410154 3.237525 4.175406 7 H 3.611525 3.078681 5.516140 4.407252 5.248353 8 O 3.158503 2.698858 5.251169 4.175137 5.076360 9 H 3.608518 3.074220 3.872582 3.677183 4.288622 10 H 2.179053 1.693685 2.877705 2.292706 3.050288 11 O 3.136147 2.692104 3.161761 3.032229 3.598446 12 H 2.182415 1.695906 3.703696 2.287535 3.030487 13 H 3.611929 3.076050 3.916098 2.874297 3.164228 14 O 3.139452 2.694016 4.328216 3.044278 3.596311 15 H 4.054239 3.504798 2.194733 2.931537 3.001313 16 H 5.008210 4.617500 2.443275 3.639567 3.349931 17 O 4.704443 4.154011 1.979638 3.190448 2.933191 18 H 5.012101 4.618705 6.895339 5.662505 6.368039 19 H 4.057730 3.507109 5.433409 4.267133 4.892668 20 O 4.708439 4.155643 6.186154 5.074586 5.733568 21 H 5.148698 4.399264 5.292680 5.087136 5.638790 22 H 4.099045 3.503192 5.276256 4.645492 5.413476 23 O 4.749890 4.132423 5.416332 5.054756 5.721390 24 H 5.139691 4.386602 3.447547 3.420699 3.088035 25 H 4.102004 3.503589 2.324611 2.188634 1.706982 26 O 4.751808 4.130653 3.283539 3.060476 2.694528 6 7 8 9 10 6 H 0.000000 7 H 1.559986 0.000000 8 O 0.999334 0.971830 0.000000 9 H 2.875212 3.912591 3.164289 0.000000 10 H 2.286761 3.699800 3.029385 1.562421 0.000000 11 O 3.044291 4.324305 3.595783 0.972137 1.000487 12 H 2.293577 2.877623 3.051317 4.412214 3.239387 13 H 3.678148 3.872319 4.289828 5.496166 4.411096 14 O 3.033851 3.163379 3.600545 5.261841 4.185178 15 H 4.267117 5.428744 4.892628 2.317010 2.183561 16 H 5.661992 6.891719 6.367411 3.773600 3.485339 17 O 5.076100 6.184125 5.735702 3.289758 3.063462 18 H 3.640917 2.445229 3.350629 6.255453 5.769042 19 H 2.936896 2.201127 3.007721 5.372817 4.712983 20 O 3.196074 1.987117 2.940286 5.590999 5.174532 21 H 3.430240 3.447525 3.090560 2.391152 3.526526 22 H 2.190956 2.323666 1.707249 2.203706 2.938996 23 O 3.063658 3.282772 2.694875 1.987602 3.190144 24 H 5.067975 5.267109 5.617174 5.811376 5.038117 25 H 4.642429 5.269253 5.409529 5.309338 4.228677 26 O 5.048271 5.405026 5.713382 5.992209 4.992788 11 12 13 14 15 11 O 0.000000 12 H 4.185362 0.000000 13 H 5.260578 1.562161 0.000000 14 O 5.098553 1.000187 0.972268 0.000000 15 H 1.689040 4.710830 5.368501 5.511703 0.000000 16 H 3.043943 5.769772 6.256364 6.537756 1.547020 17 O 2.678045 5.173516 5.588540 5.890104 0.995872 18 H 6.536728 3.486947 3.774945 3.046708 7.405469 19 H 5.514358 2.183455 2.314698 1.688024 6.151411 20 O 5.891217 3.063391 3.286294 2.677419 6.650070 21 H 3.275808 5.055777 5.831927 5.589150 4.040731 22 H 3.009675 4.233581 5.315456 4.847078 4.273285 23 O 2.938755 5.000360 6.001955 5.639184 4.062474 24 H 5.570337 3.513524 2.383018 3.264669 4.999563 25 H 4.840724 2.938300 2.203102 3.009188 4.264243 26 O 5.629976 3.187050 1.985169 2.936106 5.115719 16 17 18 19 20 16 H 0.000000 17 O 0.960629 0.000000 18 H 8.747169 8.001539 0.000000 19 H 7.408396 6.652324 1.547356 0.000000 20 O 8.001876 7.214305 0.960646 0.996041 0.000000 21 H 5.527118 4.785505 5.619139 5.017271 4.860853 22 H 5.812012 5.158909 4.721014 4.274593 4.125849 23 O 5.564828 4.931105 5.635317 5.128152 4.983200 24 H 5.616366 4.850558 5.506902 4.020341 4.758488 25 H 4.719834 4.117330 5.808987 4.268658 5.150595 26 O 5.633522 4.973830 5.557489 4.052736 4.916788 21 22 23 24 25 21 H 0.000000 22 H 1.545400 0.000000 23 O 0.960969 0.994198 0.000000 24 H 5.919677 6.019007 6.389629 0.000000 25 H 6.035909 5.911092 6.309723 1.545336 0.000000 26 O 6.401038 6.305422 6.753422 0.960981 0.994256 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002217 0.003051 2.342089 2 8 0 -0.000725 0.001438 1.380810 3 1 0 -2.281092 -1.554104 0.010238 4 1 0 -0.995207 -1.277346 0.849798 5 8 0 -1.549921 -2.010669 0.459430 6 1 0 0.994120 1.276894 0.851600 7 1 0 2.277218 1.552276 0.008167 8 8 0 1.548837 2.010168 0.460106 9 1 0 -1.572099 2.253004 -0.001964 10 1 0 -1.275388 0.997974 0.880091 11 8 0 -2.017915 1.556863 0.509591 12 1 0 1.275100 -0.999181 0.883690 13 1 0 1.571725 -2.255231 0.003521 14 8 0 2.017511 -1.559311 0.515649 15 1 0 -3.035915 0.482594 -0.304336 16 1 0 -4.364735 -0.283023 -0.101016 17 8 0 -3.598925 -0.247972 -0.679907 18 1 0 4.364117 0.282765 -0.102918 19 1 0 3.038103 -0.490100 -0.299583 20 8 0 3.598940 0.238782 -0.682064 21 1 0 -0.251285 2.959522 -1.865802 22 1 0 0.468565 2.920165 -0.498860 23 8 0 -0.264218 3.370697 -0.997338 24 1 0 0.259485 -2.938078 -1.864773 25 1 0 -0.468254 -2.916219 -0.501694 26 8 0 0.266136 -3.361866 -1.002310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6868089 0.6234114 0.3802724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1891668728 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775472462 A.U. after 7 cycles Convg = 0.5483D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014375 -0.000035394 0.000001858 2 8 0.000009421 -0.000036804 -0.000047805 3 1 -0.000013773 -0.000113004 0.000022158 4 1 0.000064925 0.000053483 -0.000101104 5 8 -0.000065294 -0.000012800 0.000004975 6 1 -0.000050004 0.000056523 -0.000015606 7 1 -0.000067453 0.000036680 0.000053674 8 8 0.000102328 -0.000091819 0.000008269 9 1 -0.000041049 0.000062152 0.000029080 10 1 -0.000132628 0.000084259 0.000076501 11 8 0.000098731 -0.000135378 0.000013039 12 1 0.000109508 -0.000018883 0.000021987 13 1 -0.000018563 -0.000018300 0.000036445 14 8 -0.000024796 0.000050548 -0.000043705 15 1 -0.000008485 0.000088576 -0.000105550 16 1 0.000002262 -0.000000262 0.000024388 17 8 0.000020206 0.000048325 0.000050957 18 1 -0.000005888 -0.000007864 0.000045989 19 1 -0.000030714 0.000054855 0.000039497 20 8 0.000004651 -0.000039909 -0.000091019 21 1 0.000004314 0.000003172 -0.000002354 22 1 -0.000041868 0.000011339 -0.000058725 23 8 0.000060506 -0.000029392 0.000027518 24 1 0.000027199 0.000003219 0.000009182 25 1 0.000008467 -0.000014368 0.000032254 26 8 -0.000026379 0.000001046 -0.000031902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135378 RMS 0.000052662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096863 RMS 0.000021169 Search for a local minimum. Step number 48 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 45 44 46 47 48 Trust test= 1.71D-01 RLast= 1.85D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00010 0.00020 0.00226 0.00326 0.00478 Eigenvalues --- 0.00501 0.00513 0.00580 0.00656 0.00769 Eigenvalues --- 0.00785 0.00815 0.00920 0.01525 0.01699 Eigenvalues --- 0.01833 0.02314 0.02457 0.03114 0.03649 Eigenvalues --- 0.04523 0.04793 0.05025 0.05572 0.06274 Eigenvalues --- 0.06467 0.07464 0.08199 0.08546 0.08852 Eigenvalues --- 0.09143 0.09198 0.09436 0.09591 0.09940 Eigenvalues --- 0.10282 0.10765 0.11581 0.12235 0.12904 Eigenvalues --- 0.13727 0.14508 0.14941 0.15652 0.16564 Eigenvalues --- 0.17304 0.17771 0.18187 0.18572 0.19193 Eigenvalues --- 0.20238 0.20601 0.21044 0.21755 0.23482 Eigenvalues --- 0.39095 0.42841 0.43834 0.44452 0.46078 Eigenvalues --- 0.47958 0.48513 0.49912 0.51133 0.53531 Eigenvalues --- 0.53770 0.54142 0.54278 0.55256 0.55294 Eigenvalues --- 0.55474 0.557561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.64221500D-07. Quartic linear search produced a step of -0.55288. Iteration 1 RMS(Cart)= 0.00231294 RMS(Int)= 0.00004612 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81656 0.00000 0.00000 0.00000 0.00000 1.81656 R2 3.22156 0.00001 -0.00032 -0.00021 -0.00053 3.22103 R3 3.21618 0.00004 0.00077 0.00045 0.00122 3.21740 R4 3.20060 0.00003 -0.00057 0.00149 0.00092 3.20153 R5 3.20480 -0.00002 -0.00109 0.00127 0.00018 3.20498 R6 1.83686 0.00001 -0.00010 0.00001 -0.00008 1.83678 R7 3.74097 0.00010 0.00123 0.00205 0.00327 3.74425 R8 1.88770 0.00001 -0.00001 0.00009 0.00008 1.88778 R9 3.22573 0.00001 -0.00051 0.00031 -0.00019 3.22553 R10 1.88847 -0.00002 -0.00021 0.00008 -0.00013 1.88834 R11 1.83649 0.00001 0.00002 -0.00003 -0.00001 1.83648 R12 3.75511 -0.00001 -0.00078 0.00061 -0.00017 3.75494 R13 3.22623 -0.00001 0.00034 0.00021 0.00054 3.22678 R14 1.83707 0.00002 0.00000 0.00005 0.00005 1.83712 R15 3.75602 -0.00004 -0.00011 -0.00107 -0.00118 3.75485 R16 1.89065 -0.00002 0.00006 -0.00019 -0.00013 1.89052 R17 3.19182 -0.00005 -0.00053 -0.00032 -0.00084 3.19098 R18 1.89008 -0.00001 0.00013 -0.00016 -0.00003 1.89005 R19 1.83732 0.00001 -0.00001 0.00002 0.00002 1.83734 R20 3.75143 -0.00001 -0.00085 -0.00016 -0.00100 3.75042 R21 3.18990 0.00003 -0.00063 0.00076 0.00013 3.19003 R22 1.88192 0.00003 0.00010 0.00001 0.00011 1.88203 R23 1.81533 -0.00001 -0.00003 0.00002 -0.00002 1.81531 R24 1.81536 -0.00002 -0.00002 0.00000 -0.00002 1.81534 R25 1.88225 -0.00003 0.00008 -0.00013 -0.00005 1.88219 R26 1.81597 0.00000 0.00000 0.00001 0.00001 1.81598 R27 1.87876 0.00002 -0.00009 0.00004 -0.00005 1.87872 R28 1.81599 0.00000 0.00000 -0.00001 -0.00001 1.81598 R29 1.87887 -0.00001 0.00004 -0.00003 0.00002 1.87889 A1 1.88792 -0.00002 0.00013 -0.00034 -0.00020 1.88772 A2 1.88662 0.00001 0.00044 -0.00040 0.00004 1.88666 A3 1.86866 0.00003 0.00002 0.00039 0.00041 1.86907 A4 1.87055 0.00000 -0.00039 0.00031 -0.00009 1.87046 A5 2.50865 0.00001 -0.00058 0.00074 0.00016 2.50881 A6 1.48092 0.00000 -0.00008 -0.00034 -0.00042 1.48049 A7 1.47561 0.00001 0.00024 0.00041 0.00065 1.47626 A8 1.47771 0.00000 0.00002 0.00032 0.00034 1.47805 A9 1.48196 -0.00002 -0.00027 -0.00039 -0.00066 1.48130 A10 2.54397 -0.00003 0.00038 -0.00070 -0.00032 2.54365 A11 2.90334 -0.00002 0.00027 0.00041 0.00068 2.90402 A12 3.05594 -0.00007 -0.00065 0.00009 -0.00056 3.05538 A13 1.82708 0.00002 0.00009 0.00001 0.00009 1.82717 A14 2.05515 -0.00003 -0.00048 -0.00053 -0.00100 2.05414 A15 1.83133 0.00003 0.00044 -0.00069 -0.00025 1.83108 A16 3.05414 -0.00001 -0.00022 0.00003 -0.00019 3.05396 A17 2.90227 -0.00005 0.00085 -0.00023 0.00062 2.90289 A18 1.82605 0.00005 -0.00009 0.00065 0.00056 1.82661 A19 1.83374 0.00000 -0.00027 -0.00071 -0.00098 1.83276 A20 2.05350 -0.00003 0.00027 -0.00075 -0.00049 2.05301 A21 2.88781 -0.00003 0.00047 -0.00007 0.00041 2.88822 A22 3.06050 0.00002 0.00020 0.00010 0.00031 3.06081 A23 1.82817 0.00002 0.00055 -0.00050 0.00005 1.82822 A24 2.06948 -0.00002 -0.00113 0.00045 -0.00069 2.06880 A25 1.84468 0.00001 -0.00018 0.00049 0.00032 1.84499 A26 3.06032 -0.00001 0.00025 0.00025 0.00050 3.06082 A27 2.88568 0.00000 0.00146 0.00022 0.00168 2.88736 A28 1.82796 0.00001 0.00067 -0.00054 0.00013 1.82809 A29 1.84603 0.00002 -0.00064 0.00005 -0.00058 1.84545 A30 2.06713 -0.00001 -0.00047 0.00073 0.00026 2.06738 A31 2.99350 0.00002 0.00090 0.00025 0.00115 2.99466 A32 1.54699 -0.00002 0.00042 -0.00032 0.00011 1.54709 A33 1.87185 0.00001 0.00188 -0.00129 0.00059 1.87244 A34 1.82368 0.00002 0.00049 0.00002 0.00051 1.82419 A35 2.99588 0.00003 -0.00019 -0.00009 -0.00028 2.99560 A36 1.86516 0.00004 0.00094 0.00032 0.00126 1.86642 A37 1.54660 -0.00002 -0.00028 -0.00009 -0.00038 1.54622 A38 1.82399 0.00003 0.00005 0.00002 0.00007 1.82406 A39 2.99692 0.00000 -0.00046 -0.00018 -0.00064 2.99628 A40 1.79346 0.00000 -0.00231 0.00034 -0.00197 1.79149 A41 1.54988 0.00001 -0.00041 0.00082 0.00041 1.55029 A42 1.82276 0.00001 -0.00015 -0.00004 -0.00019 1.82257 A43 2.99541 0.00000 -0.00055 0.00066 0.00012 2.99553 A44 1.78590 0.00002 0.00128 0.00115 0.00243 1.78833 A45 1.55160 0.00000 -0.00005 0.00005 0.00001 1.55160 A46 1.82256 -0.00001 0.00006 0.00006 0.00013 1.82269 D1 -2.99960 0.00001 -0.00918 -0.00123 -0.01040 -3.01000 D2 0.14205 -0.00001 -0.00936 -0.00125 -0.01060 0.13145 D3 1.42841 -0.00002 -0.00917 -0.00154 -0.01070 1.41771 D4 -1.14411 0.00002 -0.00952 -0.00078 -0.01029 -1.15440 D5 -2.98292 -0.00001 -0.01164 -0.00219 -0.01383 -2.99675 D6 0.15862 0.00001 -0.01146 -0.00217 -0.01363 0.14499 D7 -1.12875 0.00002 -0.01162 -0.00167 -0.01329 -1.14205 D8 1.44278 -0.00001 -0.01115 -0.00238 -0.01353 1.42926 D9 -2.93022 0.00001 -0.01946 -0.00198 -0.02144 -2.95166 D10 -1.05488 -0.00001 -0.01934 -0.00243 -0.02177 -1.07666 D11 1.47993 0.00000 -0.01993 -0.00165 -0.02158 1.45835 D12 0.20913 0.00001 -0.01925 -0.00181 -0.02106 0.18807 D13 -2.92502 0.00000 -0.01972 -0.00197 -0.02169 -2.94671 D14 1.48438 0.00002 -0.01993 -0.00173 -0.02166 1.46272 D15 -1.05074 0.00001 -0.01934 -0.00250 -0.02184 -1.07258 D16 0.21881 0.00000 -0.01993 -0.00214 -0.02207 0.19674 D17 -0.17589 0.00002 -0.00601 -0.00084 -0.00685 -0.18274 D18 -2.20093 -0.00002 -0.00636 0.00031 -0.00605 -2.20697 D19 0.18694 0.00002 0.00258 -0.00039 0.00219 0.18913 D20 -1.64135 0.00000 0.00182 -0.00023 0.00159 -1.63976 D21 -1.29989 0.00000 0.01120 0.00197 0.01317 -1.28672 D22 0.87501 -0.00001 0.01092 0.00102 0.01194 0.88695 D23 2.17083 0.00000 0.00287 -0.00092 0.00195 2.17278 D24 0.14810 -0.00003 0.00271 -0.00014 0.00257 0.15066 D25 -1.30847 0.00000 0.01085 0.00230 0.01315 -1.29531 D26 0.86523 0.00000 0.01098 0.00141 0.01238 0.87761 D27 -0.19487 0.00001 -0.00131 0.00029 -0.00102 -0.19589 D28 -2.22130 -0.00001 -0.00105 0.00113 0.00008 -2.22121 D29 -1.62900 -0.00002 0.00213 -0.00037 0.00176 -1.62724 D30 0.19912 0.00001 0.00214 -0.00036 0.00179 0.20091 D31 0.16135 -0.00002 -0.01146 -0.00352 -0.01498 0.14636 D32 2.18359 0.00003 -0.01162 -0.00363 -0.01525 2.16834 D33 0.25141 0.00000 0.00498 0.00145 0.00643 0.25784 D34 -1.79943 -0.00001 0.00545 0.00094 0.00639 -1.79303 D35 1.41323 0.00000 -0.00812 -0.00222 -0.01035 1.40288 D36 -0.41121 -0.00001 -0.00779 -0.00238 -0.01017 -0.42139 D37 -1.28703 0.00000 0.02079 0.00195 0.02274 -1.26429 D38 0.91192 -0.00001 0.01967 0.00247 0.02213 0.93405 D39 2.63167 0.00001 -0.02788 -0.00782 -0.03570 2.59597 D40 0.58956 -0.00001 -0.02778 -0.00782 -0.03560 0.55396 D41 -1.29063 0.00000 0.02049 0.00193 0.02242 -1.26821 D42 0.90618 0.00001 0.01997 0.00252 0.02248 0.92867 D43 0.27512 0.00001 -0.00654 -0.00117 -0.00772 0.26740 D44 -1.77592 -0.00003 -0.00596 -0.00126 -0.00722 -1.78314 D45 1.38272 -0.00001 0.00748 0.00118 0.00866 1.39138 D46 -0.44163 0.00000 0.00738 0.00106 0.00844 -0.43319 D47 0.54541 -0.00001 0.00159 -0.00021 0.00138 0.54679 D48 2.58688 0.00002 0.00170 -0.00044 0.00126 2.58814 D49 -0.54639 0.00001 0.02740 0.00806 0.03546 -0.51093 D50 1.32931 0.00002 0.02949 0.00664 0.03612 1.36543 D51 -0.50144 -0.00002 -0.00271 0.00029 -0.00242 -0.50387 D52 1.36725 0.00002 -0.00181 0.00060 -0.00121 1.36604 D53 0.04929 0.00001 0.01256 0.00409 0.01666 0.06594 D54 -1.74609 0.00001 0.01506 0.00353 0.01859 -1.72749 D55 0.07106 0.00000 -0.00524 -0.00004 -0.00528 0.06578 D56 -1.71694 -0.00003 -0.00656 -0.00124 -0.00780 -1.72473 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010822 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in Energy=-4.883712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090251 -0.049177 0.051021 2 8 0 0.073370 -0.009227 1.011322 3 1 0 2.807129 -0.009142 2.432436 4 1 0 1.594376 -0.515185 1.590845 5 8 0 2.452275 -0.809244 2.009749 6 1 0 -1.465106 0.540243 1.490838 7 1 0 -2.705398 0.107063 2.332536 8 8 0 -2.336511 0.868077 1.853760 9 1 0 0.140217 2.791705 2.275720 10 1 0 0.591710 1.541685 1.454294 11 8 0 0.902288 2.430707 1.791958 12 1 0 -0.461168 -1.520208 1.565958 13 1 0 -0.039593 -2.694791 2.505748 14 8 0 -0.783896 -2.378074 1.966281 15 1 0 2.327058 2.123618 2.644645 16 1 0 3.863053 2.196081 2.471999 17 8 0 3.188418 1.833832 3.052027 18 1 0 -3.765783 -2.089213 2.520347 19 1 0 -2.236541 -2.004031 2.740595 20 8 0 -3.110773 -1.683042 3.093764 21 1 0 -1.378807 2.737780 4.118872 22 1 0 -1.942036 2.259332 2.761770 23 8 0 -1.580019 3.055464 3.234528 24 1 0 1.404414 -2.474797 4.390404 25 1 0 2.022474 -2.116081 3.020137 26 8 0 1.641336 -2.868604 3.546450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961280 0.000000 3 H 3.613055 3.081072 0.000000 4 H 2.202411 1.704494 1.560489 0.000000 5 O 3.161245 2.701124 0.971982 0.998969 0.000000 6 H 2.199915 1.702575 4.409130 3.237957 4.175674 7 H 3.611838 3.079071 5.514656 4.407421 5.248370 8 O 3.159177 2.699424 5.249897 4.175454 5.076436 9 H 3.608656 3.073823 3.870624 3.676841 4.287562 10 H 2.179788 1.694174 2.875745 2.292313 3.049114 11 O 3.136892 2.692540 3.160932 3.032773 3.598217 12 H 2.182437 1.696001 3.703495 2.288221 3.031595 13 H 3.611346 3.075439 3.914321 2.873601 3.163970 14 O 3.139445 2.694121 4.327193 3.044255 3.596653 15 H 4.056012 3.506548 2.196398 2.934382 3.003406 16 H 5.013617 4.621543 2.445312 3.643390 3.352007 17 O 4.706421 4.155101 1.981370 3.192789 2.934979 18 H 5.012816 4.619805 6.894752 5.663290 6.368931 19 H 4.058229 3.507894 5.432601 4.267847 4.893531 20 O 4.708965 4.156559 6.185536 5.075538 5.734641 21 H 5.145160 4.394511 5.283153 5.080603 5.630894 22 H 4.099703 3.503183 5.273425 4.644914 5.412177 23 O 4.750085 4.131424 5.411305 5.052525 5.717992 24 H 5.142072 4.389637 3.446839 3.422528 3.088624 25 H 4.101369 3.503309 2.323847 2.188381 1.706879 26 O 4.751111 4.130548 3.282777 3.060257 2.694445 6 7 8 9 10 6 H 0.000000 7 H 1.560264 0.000000 8 O 0.999267 0.971826 0.000000 9 H 2.874402 3.912551 3.164266 0.000000 10 H 2.287949 3.701400 3.031138 1.562414 0.000000 11 O 3.044517 4.325152 3.596589 0.972162 1.000418 12 H 2.293250 2.876146 3.050188 4.411125 3.239785 13 H 3.677986 3.871293 4.288934 5.494260 4.410422 14 O 3.034250 3.162629 3.600108 5.260832 4.185562 15 H 4.268356 5.430425 4.893952 2.316187 2.183350 16 H 5.665135 6.894055 6.370276 3.775288 3.487929 17 O 5.076019 6.183563 5.735274 3.288115 3.062841 18 H 3.642396 2.446083 3.351525 6.256200 5.771277 19 H 2.937744 2.200695 3.007570 5.372539 4.714411 20 O 3.196965 1.987026 2.940289 5.591198 5.176398 21 H 3.426833 3.445506 3.089291 2.389048 3.523288 22 H 2.190433 2.323623 1.707537 2.203507 2.940133 23 O 3.062677 3.282245 2.695081 1.986980 3.190167 24 H 5.072682 5.271753 5.621734 5.814304 5.041167 25 H 4.643063 5.269529 5.409842 5.308805 4.228262 26 O 5.049333 5.405763 5.714127 5.992263 4.992943 11 12 13 14 15 11 O 0.000000 12 H 4.185668 0.000000 13 H 5.259977 1.562234 0.000000 14 O 5.098821 1.000173 0.972276 0.000000 15 H 1.688594 4.713305 5.370046 5.513932 0.000000 16 H 3.046905 5.773267 6.257189 6.540090 1.547364 17 O 2.677764 5.174695 5.588103 5.890524 0.995930 18 H 6.538434 3.486417 3.775108 3.046652 7.408516 19 H 5.515348 2.183072 2.314926 1.688090 6.154115 20 O 5.892562 3.062859 3.286570 2.677432 6.652997 21 H 3.272953 5.048752 5.823100 5.582073 4.035341 22 H 3.009998 4.231768 5.313020 4.845579 4.272857 23 O 2.938227 4.997272 5.997455 5.636098 4.059748 24 H 5.573870 3.516978 2.384425 3.267174 5.004435 25 H 4.841127 2.939078 2.202639 3.009146 4.267178 26 O 5.630908 3.187639 1.984639 2.935865 5.119154 16 17 18 19 20 16 H 0.000000 17 O 0.960620 0.000000 18 H 8.750156 8.002117 0.000000 19 H 7.410677 6.652545 1.547368 0.000000 20 O 8.004276 7.214565 0.960635 0.996014 0.000000 21 H 5.521116 4.776486 5.617188 5.011999 4.857389 22 H 5.812661 5.156245 4.721672 4.273576 4.125346 23 O 5.563004 4.925817 5.635186 5.125767 4.981612 24 H 5.616252 4.851619 5.511509 4.024928 4.763934 25 H 4.720480 4.118526 5.809857 4.269649 5.152006 26 O 5.633960 4.975019 5.558532 4.053988 4.918640 21 22 23 24 25 21 H 0.000000 22 H 1.545273 0.000000 23 O 0.960976 0.994174 0.000000 24 H 5.915320 6.021891 6.389576 0.000000 25 H 6.027926 5.910020 6.306250 1.545415 0.000000 26 O 6.393784 6.304919 6.750481 0.960976 0.994265 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001058 0.002158 2.342918 2 8 0 -0.000302 0.001181 1.381639 3 1 0 -2.278394 -1.554860 0.009765 4 1 0 -0.993449 -1.278406 0.850963 5 8 0 -1.548072 -2.011581 0.460081 6 1 0 0.993016 1.278607 0.852241 7 1 0 2.276020 1.554601 0.008349 8 8 0 1.547374 2.011903 0.460451 9 1 0 -1.574024 2.251121 -0.000229 10 1 0 -1.277229 0.996066 0.881750 11 8 0 -2.019733 1.555215 0.511784 12 1 0 1.277147 -0.996765 0.882994 13 1 0 1.573272 -2.252368 0.001889 14 8 0 2.019294 -1.556735 0.514217 15 1 0 -3.038400 0.482143 -0.301963 16 1 0 -4.366411 -0.287428 -0.105793 17 8 0 -3.598356 -0.248821 -0.681459 18 1 0 4.364885 0.286763 -0.103685 19 1 0 3.039033 -0.486328 -0.300650 20 8 0 3.599410 0.243225 -0.682453 21 1 0 -0.255708 2.951069 -1.865615 22 1 0 0.465448 2.919645 -0.499301 23 8 0 -0.268270 3.366861 -0.999339 24 1 0 0.259842 -2.941742 -1.864966 25 1 0 -0.465809 -2.916544 -0.500744 26 8 0 0.268884 -3.362215 -1.000910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6870747 0.6231917 0.3803484 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1864101819 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775473213 A.U. after 7 cycles Convg = 0.2389D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011541 -0.000026955 0.000001055 2 8 0.000001728 -0.000025321 -0.000039346 3 1 -0.000004417 -0.000081678 0.000010237 4 1 0.000058742 0.000087403 -0.000080239 5 8 -0.000063283 -0.000036605 0.000016763 6 1 -0.000059202 -0.000010278 0.000000659 7 1 -0.000048983 0.000019625 0.000033243 8 8 0.000093474 -0.000016345 -0.000007926 9 1 -0.000024573 0.000052488 0.000039492 10 1 -0.000192227 0.000083698 0.000060991 11 8 0.000137190 -0.000107788 -0.000022707 12 1 0.000179429 -0.000039533 0.000023348 13 1 -0.000013553 -0.000025825 0.000022486 14 8 -0.000076184 0.000070907 -0.000032160 15 1 -0.000043416 0.000016702 -0.000023204 16 1 0.000005824 -0.000003294 0.000019114 17 8 0.000030511 0.000066884 -0.000000279 18 1 -0.000006144 -0.000005938 0.000036421 19 1 -0.000019386 0.000034132 0.000024588 20 8 0.000002706 -0.000024358 -0.000065386 21 1 0.000000415 0.000004730 -0.000001028 22 1 -0.000022165 -0.000012228 -0.000022180 23 8 0.000042895 -0.000011292 0.000000070 24 1 0.000018583 0.000004567 0.000006578 25 1 0.000015337 -0.000017893 0.000015113 26 8 -0.000024844 0.000004194 -0.000015704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192227 RMS 0.000050988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067094 RMS 0.000015859 Search for a local minimum. Step number 49 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 43 45 44 46 47 48 49 Trust test= 1.54D+00 RLast= 1.21D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00010 0.00019 0.00203 0.00324 0.00468 Eigenvalues --- 0.00500 0.00512 0.00577 0.00652 0.00767 Eigenvalues --- 0.00776 0.00812 0.00917 0.01512 0.01678 Eigenvalues --- 0.01825 0.02264 0.02381 0.03059 0.03593 Eigenvalues --- 0.04522 0.04707 0.05022 0.05432 0.06061 Eigenvalues --- 0.06524 0.07467 0.08230 0.08467 0.08759 Eigenvalues --- 0.09140 0.09196 0.09369 0.09550 0.09940 Eigenvalues --- 0.10234 0.10725 0.11146 0.12085 0.12843 Eigenvalues --- 0.13511 0.14225 0.14769 0.15604 0.16569 Eigenvalues --- 0.17313 0.17509 0.18183 0.18438 0.19140 Eigenvalues --- 0.20244 0.20558 0.21035 0.21753 0.23163 Eigenvalues --- 0.38913 0.42827 0.43912 0.44489 0.46079 Eigenvalues --- 0.47953 0.48553 0.49877 0.51067 0.53531 Eigenvalues --- 0.53769 0.54134 0.54375 0.55256 0.55298 Eigenvalues --- 0.55481 0.557421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.87310729D-07. Quartic linear search produced a step of -0.08825. Iteration 1 RMS(Cart)= 0.00062201 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81656 0.00000 0.00000 0.00000 0.00000 1.81655 R2 3.22103 0.00000 0.00005 -0.00015 -0.00010 3.22093 R3 3.21740 0.00002 -0.00011 0.00040 0.00029 3.21769 R4 3.20153 0.00002 -0.00008 0.00104 0.00096 3.20248 R5 3.20498 -0.00002 -0.00002 0.00058 0.00057 3.20554 R6 1.83678 0.00000 0.00001 0.00001 0.00002 1.83680 R7 3.74425 0.00007 -0.00029 0.00135 0.00106 3.74531 R8 1.88778 0.00001 -0.00001 0.00007 0.00006 1.88784 R9 3.22553 0.00001 0.00002 0.00038 0.00040 3.22593 R10 1.88834 -0.00002 0.00001 0.00002 0.00003 1.88837 R11 1.83648 0.00001 0.00000 -0.00003 -0.00003 1.83645 R12 3.75494 -0.00001 0.00002 0.00076 0.00077 3.75571 R13 3.22678 -0.00001 -0.00005 0.00016 0.00012 3.22689 R14 1.83712 0.00002 0.00000 0.00004 0.00003 1.83715 R15 3.75485 -0.00004 0.00010 -0.00048 -0.00038 3.75447 R16 1.89052 -0.00002 0.00001 -0.00015 -0.00014 1.89038 R17 3.19098 -0.00003 0.00007 -0.00026 -0.00018 3.19080 R18 1.89005 0.00000 0.00000 -0.00011 -0.00010 1.88995 R19 1.83734 0.00000 0.00000 0.00000 0.00000 1.83734 R20 3.75042 -0.00001 0.00009 0.00025 0.00034 3.75076 R21 3.19003 0.00002 -0.00001 0.00080 0.00079 3.19082 R22 1.88203 0.00002 -0.00001 0.00001 0.00000 1.88203 R23 1.81531 -0.00001 0.00000 0.00000 0.00000 1.81531 R24 1.81534 -0.00002 0.00000 -0.00001 -0.00001 1.81533 R25 1.88219 -0.00002 0.00000 -0.00016 -0.00015 1.88204 R26 1.81598 0.00000 0.00000 0.00000 0.00000 1.81598 R27 1.87872 0.00002 0.00000 0.00004 0.00004 1.87876 R28 1.81598 0.00000 0.00000 0.00000 0.00000 1.81598 R29 1.87889 -0.00001 0.00000 -0.00003 -0.00004 1.87885 A1 1.88772 -0.00002 0.00002 -0.00028 -0.00026 1.88745 A2 1.88666 0.00001 0.00000 -0.00004 -0.00005 1.88661 A3 1.86907 0.00002 -0.00004 0.00046 0.00042 1.86949 A4 1.87046 0.00000 0.00001 0.00019 0.00020 1.87066 A5 2.50881 0.00001 -0.00001 0.00032 0.00031 2.50912 A6 1.48049 0.00000 0.00004 -0.00011 -0.00007 1.48042 A7 1.47626 0.00000 -0.00006 0.00020 0.00015 1.47641 A8 1.47805 0.00000 -0.00003 0.00007 0.00004 1.47809 A9 1.48130 -0.00001 0.00006 -0.00037 -0.00031 1.48098 A10 2.54365 -0.00002 0.00003 -0.00065 -0.00062 2.54303 A11 2.90402 -0.00002 -0.00006 -0.00006 -0.00012 2.90390 A12 3.05538 -0.00006 0.00005 -0.00037 -0.00032 3.05507 A13 1.82717 0.00002 -0.00001 0.00005 0.00005 1.82722 A14 2.05414 -0.00002 0.00009 -0.00024 -0.00015 2.05399 A15 1.83108 0.00003 0.00002 -0.00003 -0.00001 1.83107 A16 3.05396 -0.00001 0.00002 -0.00011 -0.00009 3.05386 A17 2.90289 -0.00003 -0.00006 -0.00058 -0.00063 2.90226 A18 1.82661 0.00003 -0.00005 0.00070 0.00065 1.82726 A19 1.83276 0.00000 0.00009 -0.00014 -0.00005 1.83271 A20 2.05301 -0.00002 0.00004 -0.00053 -0.00048 2.05253 A21 2.88822 -0.00002 -0.00004 -0.00039 -0.00043 2.88779 A22 3.06081 0.00001 -0.00003 -0.00002 -0.00004 3.06077 A23 1.82822 0.00002 0.00000 -0.00029 -0.00030 1.82792 A24 2.06880 -0.00002 0.00006 0.00044 0.00050 2.06930 A25 1.84499 0.00001 -0.00003 0.00038 0.00035 1.84535 A26 3.06082 -0.00001 -0.00004 -0.00003 -0.00008 3.06074 A27 2.88736 -0.00001 -0.00015 -0.00022 -0.00037 2.88699 A28 1.82809 0.00002 -0.00001 -0.00030 -0.00031 1.82779 A29 1.84545 0.00001 0.00005 0.00055 0.00060 1.84605 A30 2.06738 -0.00001 -0.00002 0.00062 0.00059 2.06798 A31 2.99466 0.00001 -0.00010 -0.00004 -0.00014 2.99452 A32 1.54709 -0.00001 -0.00001 -0.00043 -0.00044 1.54665 A33 1.87244 0.00001 -0.00005 -0.00142 -0.00147 1.87097 A34 1.82419 0.00002 -0.00004 -0.00004 -0.00009 1.82410 A35 2.99560 0.00002 0.00002 0.00025 0.00028 2.99588 A36 1.86642 0.00003 -0.00011 0.00003 -0.00008 1.86634 A37 1.54622 -0.00002 0.00003 -0.00050 -0.00047 1.54575 A38 1.82406 0.00002 -0.00001 0.00010 0.00010 1.82416 A39 2.99628 0.00000 0.00006 0.00004 0.00010 2.99638 A40 1.79149 0.00001 0.00017 0.00042 0.00059 1.79208 A41 1.55029 0.00001 -0.00004 0.00042 0.00038 1.55067 A42 1.82257 0.00001 0.00002 0.00001 0.00003 1.82260 A43 2.99553 0.00000 -0.00001 0.00057 0.00056 2.99609 A44 1.78833 0.00002 -0.00021 0.00045 0.00024 1.78857 A45 1.55160 0.00000 0.00000 -0.00015 -0.00015 1.55146 A46 1.82269 -0.00001 -0.00001 -0.00001 -0.00002 1.82266 D1 -3.01000 0.00001 0.00092 0.00340 0.00432 -3.00568 D2 0.13145 -0.00001 0.00094 0.00315 0.00408 0.13553 D3 1.41771 -0.00001 0.00094 0.00296 0.00390 1.42161 D4 -1.15440 0.00001 0.00091 0.00367 0.00458 -1.14983 D5 -2.99675 -0.00001 0.00122 0.00262 0.00384 -2.99290 D6 0.14499 0.00001 0.00120 0.00288 0.00408 0.14907 D7 -1.14205 0.00001 0.00117 0.00313 0.00430 -1.13775 D8 1.42926 -0.00001 0.00119 0.00254 0.00374 1.43299 D9 -2.95166 0.00001 0.00189 0.00536 0.00725 -2.94441 D10 -1.07666 -0.00001 0.00192 0.00503 0.00695 -1.06971 D11 1.45835 0.00000 0.00190 0.00538 0.00728 1.46564 D12 0.18807 0.00001 0.00186 0.00560 0.00746 0.19554 D13 -2.94671 0.00000 0.00191 0.00531 0.00722 -2.93949 D14 1.46272 0.00002 0.00191 0.00555 0.00746 1.47018 D15 -1.07258 0.00001 0.00193 0.00516 0.00708 -1.06550 D16 0.19674 0.00000 0.00195 0.00506 0.00701 0.20375 D17 -0.18274 0.00002 0.00060 -0.00070 -0.00009 -0.18283 D18 -2.20697 -0.00001 0.00053 -0.00057 -0.00003 -2.20701 D19 0.18913 0.00002 -0.00019 0.00153 0.00134 0.19047 D20 -1.63976 -0.00001 -0.00014 0.00179 0.00165 -1.63811 D21 -1.28672 0.00000 -0.00116 -0.00318 -0.00434 -1.29105 D22 0.88695 -0.00001 -0.00105 -0.00344 -0.00449 0.88246 D23 2.17278 0.00000 -0.00017 -0.00011 -0.00028 2.17250 D24 0.15066 -0.00002 -0.00023 -0.00002 -0.00025 0.15042 D25 -1.29531 0.00000 -0.00116 -0.00275 -0.00391 -1.29922 D26 0.87761 0.00000 -0.00109 -0.00307 -0.00416 0.87345 D27 -0.19589 0.00001 0.00009 -0.00077 -0.00068 -0.19656 D28 -2.22121 -0.00001 -0.00001 -0.00080 -0.00081 -2.22203 D29 -1.62724 -0.00001 -0.00016 0.00122 0.00107 -1.62617 D30 0.20091 0.00001 -0.00016 0.00118 0.00102 0.20193 D31 0.14636 -0.00001 0.00132 -0.00087 0.00046 0.14682 D32 2.16834 0.00002 0.00135 -0.00037 0.00097 2.16932 D33 0.25784 0.00000 -0.00057 0.00208 0.00151 0.25935 D34 -1.79303 -0.00001 -0.00056 0.00155 0.00099 -1.79205 D35 1.40288 0.00000 0.00091 -0.00187 -0.00096 1.40192 D36 -0.42139 -0.00001 0.00090 -0.00199 -0.00109 -0.42248 D37 -1.26429 0.00000 -0.00201 -0.00579 -0.00780 -1.27209 D38 0.93405 -0.00001 -0.00195 -0.00523 -0.00719 0.92687 D39 2.59597 0.00001 0.00315 0.00500 0.00815 2.60411 D40 0.55396 -0.00001 0.00314 0.00482 0.00796 0.56192 D41 -1.26821 0.00000 -0.00198 -0.00576 -0.00774 -1.27595 D42 0.92867 0.00001 -0.00198 -0.00491 -0.00689 0.92177 D43 0.26740 0.00001 0.00068 0.00053 0.00121 0.26861 D44 -1.78314 -0.00002 0.00064 -0.00032 0.00032 -1.78282 D45 1.39138 -0.00001 -0.00076 -0.00019 -0.00095 1.39043 D46 -0.43319 0.00000 -0.00074 -0.00016 -0.00090 -0.43409 D47 0.54679 -0.00001 -0.00012 0.00161 0.00149 0.54828 D48 2.58814 0.00002 -0.00011 0.00201 0.00190 2.59004 D49 -0.51093 0.00000 -0.00313 -0.00488 -0.00801 -0.51894 D50 1.36543 0.00001 -0.00319 -0.00646 -0.00965 1.35578 D51 -0.50387 -0.00001 0.00021 -0.00186 -0.00165 -0.50551 D52 1.36604 0.00002 0.00011 -0.00195 -0.00185 1.36419 D53 0.06594 0.00001 -0.00147 0.00111 -0.00036 0.06558 D54 -1.72749 0.00000 -0.00164 0.00057 -0.00107 -1.72856 D55 0.06578 0.00000 0.00047 -0.00018 0.00029 0.06607 D56 -1.72473 -0.00002 0.00069 -0.00061 0.00008 -1.72465 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003048 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-3.145148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090596 -0.049230 0.050912 2 8 0 0.073662 -0.009207 1.011209 3 1 0 2.807660 -0.009156 2.432178 4 1 0 1.594827 -0.514886 1.590401 5 8 0 2.452648 -0.809150 2.009394 6 1 0 -1.465178 0.539842 1.490585 7 1 0 -2.706028 0.107161 2.332444 8 8 0 -2.336605 0.867745 1.853434 9 1 0 0.140424 2.791974 2.276222 10 1 0 0.591799 1.542118 1.454903 11 8 0 0.902693 2.430849 1.792832 12 1 0 -0.460913 -1.520329 1.566345 13 1 0 -0.039784 -2.694822 2.506070 14 8 0 -0.784145 -2.377871 1.966819 15 1 0 2.327368 2.123556 2.645412 16 1 0 3.863055 2.195707 2.470386 17 8 0 3.189297 1.834286 3.051953 18 1 0 -3.766596 -2.089416 2.519808 19 1 0 -2.237486 -2.003857 2.740754 20 8 0 -3.111907 -1.683305 3.093623 21 1 0 -1.379444 2.737453 4.119018 22 1 0 -1.941991 2.258917 2.761626 23 8 0 -1.579993 3.055026 3.234484 24 1 0 1.404922 -2.474341 4.390579 25 1 0 2.022375 -2.115945 3.019989 26 8 0 1.641483 -2.868347 3.546618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961279 0.000000 3 H 3.613096 3.081216 0.000000 4 H 2.202174 1.704440 1.560549 0.000000 5 O 3.161079 2.701084 0.971992 0.999001 0.000000 6 H 2.200022 1.702729 4.409664 3.238217 4.175920 7 H 3.612610 3.079916 5.515816 4.408506 5.249374 8 O 3.159309 2.699589 5.250463 4.175765 5.076736 9 H 3.609283 3.074302 3.871020 3.677086 4.287851 10 H 2.180547 1.694680 2.876031 2.292530 3.049374 11 O 3.137607 2.692972 3.160899 3.032719 3.598173 12 H 2.182849 1.696301 3.703630 2.288572 3.031651 13 H 3.611642 3.075712 3.914868 2.874460 3.164595 14 O 3.139815 2.694363 4.327636 3.044981 3.597156 15 H 4.056547 3.506920 2.196500 2.934458 3.003494 16 H 5.012488 4.620643 2.444738 3.642327 3.351257 17 O 4.706997 4.155753 1.981931 3.193287 2.935529 18 H 5.013556 4.620685 6.896086 5.664609 6.370134 19 H 4.059037 3.508755 5.433925 4.269305 4.894852 20 O 4.710023 4.157753 6.187209 5.077226 5.736199 21 H 5.145494 4.394786 5.284045 5.081132 5.631503 22 H 4.099625 3.503028 5.273696 4.644871 5.412184 23 O 4.749990 4.131229 5.411507 5.052402 5.717945 24 H 5.142113 4.389679 3.446759 3.422941 3.088792 25 H 4.101036 3.503002 2.323952 2.188586 1.707089 26 O 4.751066 4.130501 3.282821 3.060676 2.694687 6 7 8 9 10 6 H 0.000000 7 H 1.560656 0.000000 8 O 0.999282 0.971808 0.000000 9 H 2.875288 3.913268 3.164977 0.000000 10 H 2.288447 3.702006 3.031363 1.562192 0.000000 11 O 3.045337 4.325919 3.597224 0.972179 1.000346 12 H 2.293162 2.876834 3.050171 4.411518 3.240248 13 H 3.677772 3.871707 4.288730 5.494564 4.410840 14 O 3.033752 3.162704 3.599585 5.260975 4.185881 15 H 4.269096 5.431287 4.894583 2.316422 2.183479 16 H 5.664977 6.894484 6.370236 3.775078 3.487047 17 O 5.077164 6.185104 5.736397 3.288549 3.063156 18 H 3.642640 2.446398 3.351676 6.257165 5.772147 19 H 2.937650 2.200602 3.007202 5.373104 4.715104 20 O 3.197473 1.987436 2.940581 5.592309 5.177470 21 H 3.427172 3.445302 3.089472 2.389324 3.523086 22 H 2.190460 2.323360 1.707599 2.203683 2.939629 23 O 3.062763 3.282002 2.695173 1.986781 3.189433 24 H 5.072745 5.272569 5.621892 5.814081 5.040963 25 H 4.642770 5.269982 5.409618 5.308729 4.228176 26 O 5.049194 5.406359 5.714056 5.992188 4.992926 11 12 13 14 15 11 O 0.000000 12 H 4.185991 0.000000 13 H 5.260177 1.562007 0.000000 14 O 5.098968 1.000118 0.972278 0.000000 15 H 1.688496 4.713470 5.370250 5.514059 0.000000 16 H 3.045999 5.772600 6.257052 6.539699 1.547312 17 O 2.677653 5.175375 5.589076 5.891352 0.995929 18 H 6.539385 3.487190 3.775690 3.046968 7.409542 19 H 5.515967 2.183860 2.315686 1.688508 6.154878 20 O 5.893669 3.063806 3.287298 2.677795 6.654232 21 H 3.273117 5.048618 5.822877 5.581476 4.035943 22 H 3.010041 4.231429 5.312554 4.844804 4.273084 23 O 2.937973 4.996889 5.996964 5.635310 4.059817 24 H 5.573276 3.516785 2.384777 3.267405 5.003716 25 H 4.840758 2.938462 2.202659 3.009041 4.266931 26 O 5.630545 3.187272 1.984819 2.935984 5.118760 16 17 18 19 20 16 H 0.000000 17 O 0.960622 0.000000 18 H 8.750789 8.003941 0.000000 19 H 7.411210 6.654184 1.547358 0.000000 20 O 8.005327 7.216672 0.960629 0.995933 0.000000 21 H 5.522252 4.777837 5.617351 5.011574 4.857568 22 H 5.812690 5.157006 4.721829 4.273055 4.125535 23 O 5.563187 4.926424 5.635360 5.125267 4.981805 24 H 5.615952 4.851823 5.512944 4.026216 4.765457 25 H 4.720224 4.119109 5.810600 4.270474 5.153004 26 O 5.633676 4.975458 5.559531 4.055016 4.919781 21 22 23 24 25 21 H 0.000000 22 H 1.545305 0.000000 23 O 0.960975 0.994196 0.000000 24 H 5.915170 6.021548 6.389067 0.000000 25 H 6.027910 5.909515 6.305712 1.545384 0.000000 26 O 6.393639 6.304469 6.749939 0.960975 0.994246 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001292 0.001933 2.343076 2 8 0 -0.000523 0.001053 1.381797 3 1 0 -2.280458 -1.552676 0.010040 4 1 0 -0.995329 -1.277298 0.851422 5 8 0 -1.550560 -2.010006 0.460448 6 1 0 0.994708 1.277266 0.852570 7 1 0 2.278214 1.552601 0.008501 8 8 0 1.549839 2.010041 0.460861 9 1 0 -1.571869 2.252923 -0.000694 10 1 0 -1.276423 0.997739 0.881160 11 8 0 -2.018425 1.557262 0.510945 12 1 0 1.275968 -0.998383 0.882663 13 1 0 1.571075 -2.253975 0.001603 14 8 0 2.017764 -1.558609 0.513715 15 1 0 -3.038048 0.485180 -0.302706 16 1 0 -4.366481 -0.282949 -0.104169 17 8 0 -3.599553 -0.245018 -0.681384 18 1 0 4.366027 0.282384 -0.103066 19 1 0 3.039258 -0.488922 -0.300766 20 8 0 3.600817 0.239782 -0.682244 21 1 0 -0.251753 2.951444 -1.865696 22 1 0 0.468829 2.918800 -0.499071 23 8 0 -0.264372 3.366797 -0.999211 24 1 0 0.256069 -2.941887 -1.865132 25 1 0 -0.468887 -2.915842 -0.500591 26 8 0 0.265062 -3.362346 -1.001069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6871545 0.6229551 0.3802803 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1524918549 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775473548 A.U. after 6 cycles Convg = 0.5639D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009408 -0.000022956 0.000000853 2 8 -0.000003153 -0.000016870 -0.000023890 3 1 -0.000016530 -0.000094728 0.000005897 4 1 0.000057505 0.000080607 -0.000064290 5 8 -0.000065486 -0.000021133 0.000016196 6 1 -0.000073813 -0.000040361 0.000027407 7 1 -0.000005850 -0.000005127 0.000008696 8 8 0.000083488 0.000036744 -0.000010545 9 1 -0.000008310 0.000060201 0.000051049 10 1 -0.000166592 0.000042206 0.000034583 11 8 0.000084104 -0.000097801 -0.000015736 12 1 0.000149166 -0.000002553 -0.000000355 13 1 -0.000032024 -0.000038569 0.000037210 14 8 -0.000045845 0.000061468 -0.000021764 15 1 -0.000019157 0.000029696 -0.000033474 16 1 0.000002485 0.000002920 0.000020856 17 8 0.000022559 0.000045287 0.000004258 18 1 -0.000001566 -0.000010855 0.000029611 19 1 0.000007905 0.000011924 0.000011531 20 8 -0.000014162 0.000001053 -0.000048358 21 1 0.000003800 0.000004063 -0.000003151 22 1 -0.000015109 0.000001216 -0.000019051 23 8 0.000029375 -0.000022526 -0.000007754 24 1 0.000015875 0.000004258 0.000006488 25 1 0.000031412 -0.000013650 0.000016229 26 8 -0.000029487 0.000005484 -0.000022495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166592 RMS 0.000043413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063510 RMS 0.000014863 Search for a local minimum. Step number 50 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 45 44 46 47 48 49 50 Trust test= 1.07D+00 RLast= 3.43D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00009 0.00020 0.00168 0.00319 0.00448 Eigenvalues --- 0.00499 0.00512 0.00574 0.00641 0.00741 Eigenvalues --- 0.00772 0.00813 0.00906 0.01487 0.01653 Eigenvalues --- 0.01822 0.02195 0.02376 0.03182 0.03460 Eigenvalues --- 0.04490 0.04605 0.05013 0.05255 0.05894 Eigenvalues --- 0.06719 0.07361 0.08106 0.08249 0.08681 Eigenvalues --- 0.09143 0.09185 0.09317 0.09537 0.09878 Eigenvalues --- 0.10152 0.10578 0.10923 0.11998 0.12771 Eigenvalues --- 0.13352 0.14268 0.15287 0.15612 0.16568 Eigenvalues --- 0.17103 0.17492 0.18188 0.18373 0.19266 Eigenvalues --- 0.20242 0.20535 0.21074 0.21756 0.23015 Eigenvalues --- 0.38884 0.42843 0.44241 0.44935 0.46207 Eigenvalues --- 0.47841 0.48584 0.49852 0.51075 0.53537 Eigenvalues --- 0.53819 0.54124 0.54425 0.55255 0.55279 Eigenvalues --- 0.55482 0.557401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.28614938D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00087269 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81655 0.00000 0.00000 0.00000 0.00000 1.81655 R2 3.22093 0.00000 0.00000 -0.00021 -0.00021 3.22072 R3 3.21769 0.00001 0.00000 0.00046 0.00046 3.21815 R4 3.20248 0.00000 0.00000 0.00103 0.00103 3.20351 R5 3.20554 -0.00003 0.00000 -0.00016 -0.00016 3.20538 R6 1.83680 -0.00002 0.00000 -0.00003 -0.00003 1.83677 R7 3.74531 0.00006 0.00000 0.00204 0.00204 3.74735 R8 1.88784 0.00000 0.00000 0.00006 0.00006 1.88790 R9 3.22593 0.00001 0.00000 0.00034 0.00034 3.22627 R10 1.88837 -0.00005 0.00000 -0.00005 -0.00005 1.88833 R11 1.83645 0.00000 0.00000 -0.00004 -0.00004 1.83641 R12 3.75571 -0.00001 0.00000 0.00094 0.00094 3.75665 R13 3.22689 -0.00001 0.00000 0.00019 0.00019 3.22708 R14 1.83715 0.00002 0.00000 0.00006 0.00006 1.83721 R15 3.75447 -0.00004 0.00000 -0.00111 -0.00111 3.75336 R16 1.89038 0.00000 0.00000 -0.00017 -0.00017 1.89021 R17 3.19080 -0.00002 0.00000 -0.00045 -0.00045 3.19035 R18 1.88995 0.00001 0.00000 -0.00004 -0.00004 1.88991 R19 1.83734 0.00000 0.00000 -0.00001 -0.00001 1.83733 R20 3.75076 -0.00001 0.00000 0.00024 0.00024 3.75101 R21 3.19082 0.00000 0.00000 0.00104 0.00104 3.19186 R22 1.88203 0.00002 0.00000 0.00003 0.00003 1.88206 R23 1.81531 -0.00001 0.00000 -0.00001 -0.00001 1.81530 R24 1.81533 -0.00001 0.00000 -0.00004 -0.00004 1.81529 R25 1.88204 0.00000 0.00000 -0.00020 -0.00020 1.88184 R26 1.81598 0.00000 0.00000 0.00000 0.00000 1.81598 R27 1.87876 0.00000 0.00000 0.00004 0.00004 1.87880 R28 1.81598 0.00000 0.00000 0.00000 0.00000 1.81598 R29 1.87885 0.00000 0.00000 -0.00003 -0.00003 1.87882 A1 1.88745 -0.00001 0.00000 -0.00039 -0.00039 1.88706 A2 1.88661 0.00001 0.00000 0.00000 0.00000 1.88661 A3 1.86949 0.00002 0.00000 0.00088 0.00088 1.87037 A4 1.87066 0.00000 0.00000 0.00030 0.00030 1.87096 A5 2.50912 0.00000 0.00000 0.00039 0.00039 2.50951 A6 1.48042 0.00001 0.00000 -0.00007 -0.00007 1.48035 A7 1.47641 -0.00001 0.00000 0.00008 0.00008 1.47649 A8 1.47809 -0.00002 0.00000 -0.00014 -0.00014 1.47796 A9 1.48098 0.00001 0.00000 -0.00035 -0.00035 1.48063 A10 2.54303 -0.00001 0.00000 -0.00118 -0.00118 2.54185 A11 2.90390 -0.00001 0.00000 -0.00023 -0.00023 2.90367 A12 3.05507 -0.00005 0.00000 -0.00056 -0.00056 3.05451 A13 1.82722 0.00001 0.00000 0.00016 0.00016 1.82738 A14 2.05399 -0.00003 0.00000 -0.00051 -0.00051 2.05348 A15 1.83107 0.00004 0.00000 0.00022 0.00022 1.83129 A16 3.05386 0.00000 0.00000 -0.00005 -0.00005 3.05381 A17 2.90226 0.00000 0.00000 -0.00071 -0.00071 2.90155 A18 1.82726 0.00000 0.00000 0.00080 0.00080 1.82806 A19 1.83271 0.00002 0.00000 -0.00006 -0.00006 1.83265 A20 2.05253 -0.00001 0.00000 -0.00088 -0.00088 2.05165 A21 2.88779 -0.00003 0.00000 -0.00074 -0.00074 2.88705 A22 3.06077 0.00000 0.00000 -0.00012 -0.00012 3.06065 A23 1.82792 0.00003 0.00000 -0.00002 -0.00002 1.82790 A24 2.06930 -0.00002 0.00000 0.00041 0.00041 2.06971 A25 1.84535 0.00000 0.00000 0.00068 0.00068 1.84602 A26 3.06074 -0.00001 0.00000 -0.00017 -0.00017 3.06057 A27 2.88699 -0.00002 0.00000 -0.00054 -0.00054 2.88645 A28 1.82779 0.00003 0.00000 0.00005 0.00004 1.82783 A29 1.84605 0.00000 0.00000 0.00092 0.00092 1.84697 A30 2.06798 -0.00001 0.00000 0.00080 0.00080 2.06878 A31 2.99452 0.00001 0.00000 -0.00003 -0.00003 2.99449 A32 1.54665 0.00000 0.00000 -0.00061 -0.00061 1.54604 A33 1.87097 0.00001 0.00000 -0.00146 -0.00146 1.86951 A34 1.82410 0.00002 0.00000 0.00003 0.00003 1.82413 A35 2.99588 0.00001 0.00000 0.00027 0.00027 2.99615 A36 1.86634 0.00003 0.00000 0.00069 0.00069 1.86704 A37 1.54575 -0.00001 0.00000 -0.00069 -0.00069 1.54506 A38 1.82416 0.00001 0.00000 0.00022 0.00022 1.82438 A39 2.99638 0.00000 0.00000 -0.00004 -0.00004 2.99634 A40 1.79208 0.00000 0.00000 0.00061 0.00061 1.79269 A41 1.55067 0.00000 0.00000 0.00056 0.00056 1.55123 A42 1.82260 0.00001 0.00000 0.00005 0.00005 1.82265 A43 2.99609 -0.00002 0.00000 0.00065 0.00065 2.99674 A44 1.78857 0.00002 0.00000 0.00083 0.00083 1.78940 A45 1.55146 0.00000 0.00000 -0.00033 -0.00033 1.55113 A46 1.82266 -0.00001 0.00000 -0.00007 -0.00007 1.82259 D1 -3.00568 0.00001 0.00000 0.00495 0.00495 -3.00073 D2 0.13553 0.00000 0.00000 0.00459 0.00459 0.14012 D3 1.42161 -0.00001 0.00000 0.00405 0.00405 1.42566 D4 -1.14983 0.00000 0.00000 0.00530 0.00530 -1.14453 D5 -2.99290 -0.00001 0.00000 0.00376 0.00376 -2.98914 D6 0.14907 0.00000 0.00000 0.00412 0.00412 0.15319 D7 -1.13775 0.00001 0.00000 0.00464 0.00464 -1.13310 D8 1.43299 -0.00001 0.00000 0.00355 0.00355 1.43654 D9 -2.94441 0.00001 0.00000 0.00831 0.00831 -2.93610 D10 -1.06971 0.00000 0.00000 0.00788 0.00788 -1.06183 D11 1.46564 0.00000 0.00000 0.00835 0.00835 1.47398 D12 0.19554 0.00000 0.00000 0.00856 0.00856 0.20410 D13 -2.93949 0.00000 0.00000 0.00799 0.00799 -2.93150 D14 1.47018 0.00001 0.00000 0.00838 0.00838 1.47855 D15 -1.06550 0.00001 0.00000 0.00789 0.00789 -1.05761 D16 0.20375 0.00000 0.00000 0.00773 0.00773 0.21148 D17 -0.18283 0.00002 0.00000 -0.00029 -0.00029 -0.18312 D18 -2.20701 -0.00002 0.00000 -0.00041 -0.00041 -2.20742 D19 0.19047 0.00001 0.00000 0.00166 0.00166 0.19212 D20 -1.63811 -0.00001 0.00000 0.00189 0.00189 -1.63621 D21 -1.29105 0.00000 0.00000 -0.00459 -0.00459 -1.29565 D22 0.88246 -0.00001 0.00000 -0.00498 -0.00498 0.87748 D23 2.17250 0.00000 0.00000 -0.00091 -0.00091 2.17159 D24 0.15042 -0.00002 0.00000 -0.00099 -0.00099 0.14943 D25 -1.29922 0.00000 0.00000 -0.00408 -0.00408 -1.30330 D26 0.87345 -0.00001 0.00000 -0.00472 -0.00472 0.86873 D27 -0.19656 0.00001 0.00000 -0.00040 -0.00040 -0.19696 D28 -2.22203 -0.00001 0.00000 -0.00041 -0.00041 -2.22243 D29 -1.62617 -0.00001 0.00000 0.00106 0.00106 -1.62512 D30 0.20193 0.00001 0.00000 0.00112 0.00112 0.20304 D31 0.14682 0.00000 0.00000 -0.00023 -0.00023 0.14659 D32 2.16932 0.00001 0.00000 0.00024 0.00024 2.16956 D33 0.25935 0.00000 0.00000 0.00180 0.00180 0.26114 D34 -1.79205 -0.00001 0.00000 0.00071 0.00071 -1.79134 D35 1.40192 0.00000 0.00000 -0.00140 -0.00140 1.40053 D36 -0.42248 0.00000 0.00000 -0.00160 -0.00160 -0.42408 D37 -1.27209 0.00000 0.00000 -0.00878 -0.00878 -1.28087 D38 0.92687 -0.00001 0.00000 -0.00796 -0.00796 0.91891 D39 2.60411 0.00002 0.00000 0.00713 0.00713 2.61124 D40 0.56192 -0.00001 0.00000 0.00640 0.00640 0.56832 D41 -1.27595 0.00000 0.00000 -0.00872 -0.00872 -1.28467 D42 0.92177 0.00001 0.00000 -0.00728 -0.00728 0.91449 D43 0.26861 0.00000 0.00000 0.00067 0.00067 0.26928 D44 -1.78282 -0.00002 0.00000 -0.00100 -0.00100 -1.78381 D45 1.39043 -0.00001 0.00000 -0.00028 -0.00028 1.39015 D46 -0.43409 0.00000 0.00000 -0.00016 -0.00016 -0.43425 D47 0.54828 -0.00001 0.00000 0.00156 0.00156 0.54984 D48 2.59004 0.00003 0.00000 0.00278 0.00278 2.59283 D49 -0.51894 0.00000 0.00000 -0.00665 -0.00665 -0.52559 D50 1.35578 0.00001 0.00000 -0.00832 -0.00832 1.34747 D51 -0.50551 -0.00001 0.00000 -0.00208 -0.00208 -0.50759 D52 1.36419 0.00002 0.00000 -0.00153 -0.00153 1.36266 D53 0.06558 0.00001 0.00000 0.00065 0.00065 0.06623 D54 -1.72856 0.00001 0.00000 -0.00013 -0.00013 -1.72869 D55 0.06607 0.00000 0.00000 0.00069 0.00069 0.06676 D56 -1.72465 -0.00001 0.00000 -0.00009 -0.00009 -1.72474 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003088 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-3.642280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.090938 -0.049658 0.050457 2 8 0 0.073956 -0.009310 1.010736 3 1 0 2.808072 -0.009410 2.431784 4 1 0 1.595258 -0.514694 1.589504 5 8 0 2.452912 -0.809189 2.008757 6 1 0 -1.465299 0.539478 1.489938 7 1 0 -2.706882 0.107501 2.331898 8 8 0 -2.336713 0.867526 1.852621 9 1 0 0.140624 2.792110 2.277066 10 1 0 0.591778 1.542410 1.455503 11 8 0 0.902983 2.430734 1.793940 12 1 0 -0.460516 -1.520023 1.566820 13 1 0 -0.040018 -2.694446 2.506920 14 8 0 -0.784317 -2.377065 1.967846 15 1 0 2.327605 2.123578 2.646186 16 1 0 3.863080 2.195561 2.469008 17 8 0 3.190117 1.834965 3.051994 18 1 0 -3.767735 -2.090010 2.519313 19 1 0 -2.238763 -2.003228 2.740989 20 8 0 -3.113541 -1.683278 3.093222 21 1 0 -1.379700 2.736185 4.119355 22 1 0 -1.941804 2.258286 2.761505 23 8 0 -1.579585 3.054069 3.234785 24 1 0 1.406314 -2.473627 4.391116 25 1 0 2.022262 -2.115769 3.019771 26 8 0 1.641713 -2.867927 3.546966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961277 0.000000 3 H 3.613192 3.081358 0.000000 4 H 2.201795 1.704332 1.560662 0.000000 5 O 3.160814 2.700979 0.971976 0.999035 0.000000 6 H 2.200241 1.702970 4.410221 3.238550 4.176177 7 H 3.613513 3.080937 5.517098 4.409840 5.250545 8 O 3.159512 2.699803 5.251025 4.176142 5.077033 9 H 3.610526 3.075059 3.871399 3.677452 4.288125 10 H 2.181668 1.695226 2.876322 2.292729 3.049578 11 O 3.138709 2.693420 3.160777 3.032587 3.597990 12 H 2.182987 1.696214 3.703213 2.288539 3.031280 13 H 3.611961 3.075957 3.914931 2.875257 3.164975 14 O 3.139948 2.694245 4.327388 3.045316 3.597160 15 H 4.057517 3.507541 2.196919 2.934857 3.003854 16 H 5.011931 4.620117 2.444652 3.641706 3.350959 17 O 4.708072 4.156747 1.983012 3.194268 2.936557 18 H 5.014742 4.622088 6.897666 5.666380 6.371626 19 H 4.059915 3.509723 5.435206 4.270992 4.896296 20 O 4.711244 4.159213 6.189090 5.079326 5.738075 21 H 5.145836 4.394812 5.284280 5.081214 5.631449 22 H 4.099808 3.502923 5.273754 4.644762 5.411983 23 O 4.750128 4.130966 5.411214 5.051994 5.717424 24 H 5.142680 4.390331 3.446197 3.423763 3.088909 25 H 4.100689 3.502754 2.323785 2.188935 1.707267 26 O 4.751117 4.130619 3.282551 3.061294 2.694909 6 7 8 9 10 6 H 0.000000 7 H 1.561099 0.000000 8 O 0.999259 0.971787 0.000000 9 H 2.876266 3.913875 3.165655 0.000000 10 H 2.288803 3.702457 3.031374 1.562132 0.000000 11 O 3.045985 4.326423 3.597596 0.972211 1.000254 12 H 2.292825 2.877558 3.049949 4.411384 3.240094 13 H 3.677491 3.872170 4.288422 5.494339 4.410849 14 O 3.032879 3.162572 3.598692 5.260370 4.185500 15 H 4.269941 5.432256 4.895230 2.316478 2.183707 16 H 5.665052 6.895158 6.370326 3.774837 3.486434 17 O 5.078504 6.186863 5.737620 3.288776 3.063615 18 H 3.643492 2.447363 3.352510 6.258518 5.773345 19 H 2.937470 2.200379 3.006663 5.373264 4.715504 20 O 3.198104 1.987932 2.940944 5.593281 5.178472 21 H 3.427344 3.444764 3.089635 2.389255 3.522489 22 H 2.190489 2.322883 1.707699 2.203668 2.938904 23 O 3.062796 3.281504 2.695290 1.986194 3.188381 24 H 5.073637 5.274560 5.622945 5.813704 5.040818 25 H 4.642608 5.270759 5.409524 5.308432 4.227942 26 O 5.049287 5.407388 5.714218 5.991822 4.992760 11 12 13 14 15 11 O 0.000000 12 H 4.185594 0.000000 13 H 5.259759 1.562010 0.000000 14 O 5.098250 1.000095 0.972271 0.000000 15 H 1.688258 4.713224 5.370139 5.513619 0.000000 16 H 3.045193 5.771741 6.256819 6.538988 1.547339 17 O 2.677428 5.175791 5.589852 5.891748 0.995944 18 H 6.540558 3.488527 3.776422 3.047507 7.411045 19 H 5.516112 2.185023 2.316689 1.689059 6.155586 20 O 5.894548 3.065143 3.288275 2.678264 6.655679 21 H 3.272842 5.047341 5.821207 5.579319 4.036040 22 H 3.009773 4.230497 5.311418 4.843155 4.273089 23 O 2.937298 4.995672 5.995455 5.633365 4.059358 24 H 5.572381 3.517252 2.385547 3.268092 5.002785 25 H 4.840056 2.937715 2.202472 3.008605 4.266716 26 O 5.629798 3.187035 1.984947 2.936016 5.118298 16 17 18 19 20 16 H 0.000000 17 O 0.960615 0.000000 18 H 8.752028 8.006302 0.000000 19 H 7.411902 6.655914 1.547393 0.000000 20 O 8.006765 7.219130 0.960610 0.995828 0.000000 21 H 5.522921 4.778565 5.617385 5.009982 4.857038 22 H 5.812587 5.157537 4.722326 4.271898 4.125401 23 O 5.562917 4.926426 5.635730 5.123924 4.981518 24 H 5.615293 4.851718 5.515577 4.028744 4.768466 25 H 4.720119 4.119857 5.811642 4.271618 5.154505 26 O 5.633416 4.975916 5.560877 4.056526 4.921557 21 22 23 24 25 21 H 0.000000 22 H 1.545350 0.000000 23 O 0.960973 0.994217 0.000000 24 H 5.914209 6.021339 6.388123 0.000000 25 H 6.026930 5.908712 6.304503 1.545329 0.000000 26 O 6.392389 6.303698 6.748648 0.960976 0.994230 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001237 0.001449 2.343595 2 8 0 -0.000632 0.000846 1.382319 3 1 0 -2.283441 -1.548960 0.010586 4 1 0 -0.998055 -1.275514 0.852413 5 8 0 -1.554359 -2.007335 0.461216 6 1 0 0.997392 1.275250 0.853216 7 1 0 2.281607 1.549216 0.008963 8 8 0 1.553752 2.007128 0.461636 9 1 0 -1.567957 2.255730 -0.001507 10 1 0 -1.274671 1.000292 0.880601 11 8 0 -2.015701 1.560622 0.509908 12 1 0 1.273726 -1.000677 0.882211 13 1 0 1.567022 -2.256438 0.000783 14 8 0 2.014702 -1.561556 0.512672 15 1 0 -3.037326 0.490537 -0.303365 16 1 0 -4.366898 -0.275101 -0.102623 17 8 0 -3.601020 -0.238381 -0.681299 18 1 0 4.367852 0.274573 -0.102647 19 1 0 3.039135 -0.493256 -0.301080 20 8 0 3.602630 0.234135 -0.681933 21 1 0 -0.245483 2.950903 -1.866000 22 1 0 0.474353 2.917293 -0.498955 23 8 0 -0.258051 3.366198 -0.999490 24 1 0 0.249167 -2.942584 -1.865577 25 1 0 -0.474156 -2.914791 -0.500266 26 8 0 0.258550 -3.362648 -1.001324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6872996 0.6227027 0.3802457 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1283325751 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775473831 A.U. after 6 cycles Convg = 0.9863D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005839 -0.000013109 0.000000520 2 8 -0.000002470 -0.000003510 -0.000013881 3 1 -0.000029573 -0.000087497 0.000000955 4 1 0.000053008 0.000081332 -0.000036707 5 8 -0.000058506 -0.000023386 0.000009914 6 1 -0.000075850 -0.000084453 0.000048313 7 1 0.000041850 -0.000037309 -0.000025449 8 8 0.000049892 0.000110102 0.000000724 9 1 0.000009350 0.000041700 0.000050253 10 1 -0.000153415 0.000001759 0.000014510 11 8 0.000045622 -0.000062339 -0.000010022 12 1 0.000130945 0.000021994 -0.000001918 13 1 -0.000044466 -0.000028409 0.000045078 14 8 -0.000051048 0.000032672 -0.000016166 15 1 0.000014992 0.000039255 -0.000044510 16 1 -0.000002195 0.000013905 0.000014450 17 8 0.000007389 0.000011424 0.000017999 18 1 0.000004733 -0.000019168 0.000011774 19 1 0.000046833 -0.000020897 -0.000014790 20 8 -0.000032928 0.000041093 -0.000009687 21 1 0.000006871 0.000001076 -0.000003986 22 1 -0.000002525 0.000011375 -0.000016821 23 8 0.000008008 -0.000025483 -0.000015208 24 1 0.000008733 -0.000000340 0.000004254 25 1 0.000045946 -0.000012377 0.000014132 26 8 -0.000027036 0.000010592 -0.000023730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153415 RMS 0.000041489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053055 RMS 0.000015292 Search for a local minimum. Step number 51 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 45 44 46 47 48 49 50 51 Trust test= 7.77D-01 RLast= 3.61D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00009 0.00020 0.00143 0.00315 0.00430 Eigenvalues --- 0.00499 0.00513 0.00571 0.00627 0.00713 Eigenvalues --- 0.00773 0.00814 0.00903 0.01460 0.01642 Eigenvalues --- 0.01817 0.02209 0.02417 0.03246 0.03318 Eigenvalues --- 0.04217 0.04634 0.04992 0.05209 0.05818 Eigenvalues --- 0.06688 0.07278 0.07962 0.08244 0.08665 Eigenvalues --- 0.09131 0.09184 0.09324 0.09548 0.09821 Eigenvalues --- 0.10136 0.10508 0.10904 0.11949 0.12687 Eigenvalues --- 0.13076 0.14318 0.15566 0.16168 0.16568 Eigenvalues --- 0.16875 0.17589 0.18219 0.18291 0.19483 Eigenvalues --- 0.20257 0.20526 0.21187 0.21865 0.23056 Eigenvalues --- 0.38950 0.42860 0.44293 0.45215 0.46328 Eigenvalues --- 0.47827 0.48544 0.49851 0.51124 0.53540 Eigenvalues --- 0.53859 0.54138 0.54313 0.55255 0.55279 Eigenvalues --- 0.55475 0.557511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.07865371D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00070762 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81655 0.00000 0.00000 0.00000 0.00000 1.81654 R2 3.22072 0.00000 0.00000 -0.00008 -0.00008 3.22064 R3 3.21815 0.00000 0.00000 0.00046 0.00046 3.21861 R4 3.20351 -0.00003 0.00000 0.00041 0.00041 3.20392 R5 3.20538 -0.00004 0.00000 -0.00091 -0.00091 3.20447 R6 1.83677 -0.00003 0.00000 -0.00006 -0.00006 1.83671 R7 3.74735 0.00005 0.00000 0.00170 0.00170 3.74905 R8 1.88790 -0.00001 0.00000 0.00002 0.00002 1.88792 R9 3.22627 0.00000 0.00000 0.00013 0.00013 3.22640 R10 1.88833 -0.00005 0.00000 -0.00011 -0.00011 1.88821 R11 1.83641 0.00000 0.00000 -0.00002 -0.00002 1.83639 R12 3.75665 -0.00001 0.00000 0.00053 0.00053 3.75718 R13 3.22708 -0.00002 0.00000 0.00002 0.00002 3.22710 R14 1.83721 0.00000 0.00000 0.00005 0.00005 1.83726 R15 3.75336 -0.00003 0.00000 -0.00116 -0.00116 3.75221 R16 1.89021 0.00001 0.00000 -0.00010 -0.00010 1.89011 R17 3.19035 -0.00001 0.00000 -0.00051 -0.00051 3.18983 R18 1.88991 0.00003 0.00000 0.00006 0.00006 1.88997 R19 1.83733 -0.00001 0.00000 -0.00003 -0.00003 1.83730 R20 3.75101 -0.00001 0.00000 0.00012 0.00012 3.75113 R21 3.19186 -0.00003 0.00000 0.00056 0.00056 3.19242 R22 1.88206 0.00001 0.00000 0.00005 0.00005 1.88211 R23 1.81530 -0.00001 0.00000 -0.00002 -0.00002 1.81528 R24 1.81529 0.00000 0.00000 -0.00003 -0.00003 1.81526 R25 1.88184 0.00002 0.00000 -0.00011 -0.00011 1.88173 R26 1.81598 0.00000 0.00000 -0.00001 -0.00001 1.81597 R27 1.87880 -0.00002 0.00000 0.00001 0.00001 1.87881 R28 1.81598 0.00000 0.00000 0.00000 0.00000 1.81599 R29 1.87882 0.00000 0.00000 -0.00002 -0.00002 1.87881 A1 1.88706 -0.00001 0.00000 -0.00034 -0.00034 1.88672 A2 1.88661 0.00001 0.00000 0.00010 0.00010 1.88671 A3 1.87037 0.00001 0.00000 0.00088 0.00088 1.87126 A4 1.87096 0.00000 0.00000 0.00024 0.00024 1.87120 A5 2.50951 0.00000 0.00000 0.00024 0.00024 2.50975 A6 1.48035 0.00002 0.00000 0.00004 0.00004 1.48039 A7 1.47649 -0.00002 0.00000 -0.00008 -0.00008 1.47641 A8 1.47796 -0.00002 0.00000 -0.00034 -0.00034 1.47761 A9 1.48063 0.00002 0.00000 -0.00016 -0.00016 1.48047 A10 2.54185 -0.00001 0.00000 -0.00112 -0.00112 2.54073 A11 2.90367 -0.00001 0.00000 -0.00030 -0.00030 2.90338 A12 3.05451 -0.00003 0.00000 -0.00062 -0.00062 3.05388 A13 1.82738 0.00000 0.00000 0.00016 0.00016 1.82754 A14 2.05348 -0.00002 0.00000 -0.00050 -0.00050 2.05298 A15 1.83129 0.00004 0.00000 0.00049 0.00049 1.83178 A16 3.05381 0.00000 0.00000 0.00000 0.00000 3.05382 A17 2.90155 0.00004 0.00000 -0.00038 -0.00038 2.90117 A18 1.82806 -0.00004 0.00000 0.00039 0.00039 1.82844 A19 1.83265 0.00003 0.00000 0.00008 0.00008 1.83273 A20 2.05165 0.00000 0.00000 -0.00067 -0.00067 2.05098 A21 2.88705 -0.00002 0.00000 -0.00062 -0.00062 2.88643 A22 3.06065 0.00000 0.00000 -0.00009 -0.00010 3.06055 A23 1.82790 0.00003 0.00000 0.00030 0.00030 1.82819 A24 2.06971 -0.00001 0.00000 0.00005 0.00005 2.06975 A25 1.84602 -0.00001 0.00000 0.00055 0.00055 1.84657 A26 3.06057 -0.00001 0.00000 -0.00016 -0.00016 3.06041 A27 2.88645 -0.00002 0.00000 -0.00046 -0.00046 2.88599 A28 1.82783 0.00003 0.00000 0.00037 0.00037 1.82820 A29 1.84697 -0.00001 0.00000 0.00077 0.00077 1.84774 A30 2.06878 -0.00001 0.00000 0.00050 0.00050 2.06928 A31 2.99449 0.00001 0.00000 0.00007 0.00007 2.99456 A32 1.54604 0.00000 0.00000 -0.00040 -0.00040 1.54564 A33 1.86951 0.00002 0.00000 -0.00044 -0.00044 1.86908 A34 1.82413 0.00000 0.00000 0.00008 0.00008 1.82421 A35 2.99615 -0.00001 0.00000 0.00017 0.00017 2.99632 A36 1.86704 0.00002 0.00000 0.00114 0.00114 1.86818 A37 1.54506 0.00000 0.00000 -0.00050 -0.00050 1.54456 A38 1.82438 -0.00001 0.00000 0.00017 0.00017 1.82456 A39 2.99634 0.00000 0.00000 -0.00009 -0.00009 2.99625 A40 1.79269 0.00000 0.00000 0.00038 0.00038 1.79307 A41 1.55123 -0.00001 0.00000 0.00033 0.00033 1.55156 A42 1.82265 0.00000 0.00000 0.00006 0.00006 1.82270 A43 2.99674 -0.00003 0.00000 0.00026 0.00026 2.99700 A44 1.78940 0.00001 0.00000 0.00079 0.00079 1.79019 A45 1.55113 0.00000 0.00000 -0.00030 -0.00030 1.55083 A46 1.82259 0.00000 0.00000 -0.00007 -0.00007 1.82252 D1 -3.00073 0.00001 0.00000 0.00364 0.00364 -2.99710 D2 0.14012 0.00001 0.00000 0.00336 0.00336 0.14348 D3 1.42566 -0.00001 0.00000 0.00269 0.00269 1.42836 D4 -1.14453 0.00000 0.00000 0.00386 0.00386 -1.14067 D5 -2.98914 0.00000 0.00000 0.00250 0.00250 -2.98665 D6 0.15319 0.00000 0.00000 0.00278 0.00278 0.15596 D7 -1.13310 0.00000 0.00000 0.00332 0.00332 -1.12979 D8 1.43654 0.00000 0.00000 0.00229 0.00229 1.43884 D9 -2.93610 0.00000 0.00000 0.00636 0.00636 -2.92975 D10 -1.06183 0.00000 0.00000 0.00602 0.00602 -1.05581 D11 1.47398 0.00000 0.00000 0.00636 0.00636 1.48034 D12 0.20410 0.00000 0.00000 0.00656 0.00656 0.21066 D13 -2.93150 0.00000 0.00000 0.00587 0.00587 -2.92563 D14 1.47855 0.00001 0.00000 0.00624 0.00624 1.48480 D15 -1.05761 0.00001 0.00000 0.00592 0.00592 -1.05169 D16 0.21148 0.00000 0.00000 0.00566 0.00566 0.21714 D17 -0.18312 0.00002 0.00000 0.00016 0.00016 -0.18296 D18 -2.20742 -0.00002 0.00000 -0.00029 -0.00029 -2.20771 D19 0.19212 0.00000 0.00000 0.00097 0.00097 0.19309 D20 -1.63621 0.00000 0.00000 0.00104 0.00104 -1.63518 D21 -1.29565 0.00000 0.00000 -0.00326 -0.00326 -1.29890 D22 0.87748 0.00000 0.00000 -0.00351 -0.00351 0.87397 D23 2.17159 0.00000 0.00000 -0.00130 -0.00130 2.17029 D24 0.14943 -0.00001 0.00000 -0.00157 -0.00157 0.14785 D25 -1.30330 -0.00001 0.00000 -0.00295 -0.00295 -1.30625 D26 0.86873 -0.00001 0.00000 -0.00348 -0.00348 0.86525 D27 -0.19696 0.00001 0.00000 0.00036 0.00036 -0.19660 D28 -2.22243 0.00000 0.00000 0.00035 0.00035 -2.22209 D29 -1.62512 0.00001 0.00000 0.00025 0.00025 -1.62487 D30 0.20304 0.00000 0.00000 0.00034 0.00034 0.20338 D31 0.14659 0.00001 0.00000 0.00027 0.00027 0.14687 D32 2.16956 -0.00001 0.00000 0.00045 0.00045 2.17001 D33 0.26114 0.00000 0.00000 0.00035 0.00035 0.26149 D34 -1.79134 -0.00001 0.00000 -0.00060 -0.00060 -1.79194 D35 1.40053 0.00000 0.00000 -0.00013 -0.00013 1.40039 D36 -0.42408 0.00000 0.00000 -0.00028 -0.00028 -0.42436 D37 -1.28087 0.00000 0.00000 -0.00647 -0.00647 -1.28735 D38 0.91891 -0.00001 0.00000 -0.00597 -0.00597 0.91294 D39 2.61124 0.00002 0.00000 0.00432 0.00432 2.61556 D40 0.56832 -0.00001 0.00000 0.00350 0.00350 0.57182 D41 -1.28467 0.00000 0.00000 -0.00645 -0.00646 -1.29112 D42 0.91449 0.00000 0.00000 -0.00526 -0.00526 0.90923 D43 0.26928 0.00000 0.00000 0.00003 0.00003 0.26932 D44 -1.78381 -0.00001 0.00000 -0.00152 -0.00152 -1.78533 D45 1.39015 0.00000 0.00000 0.00024 0.00024 1.39039 D46 -0.43425 0.00000 0.00000 0.00036 0.00036 -0.43390 D47 0.54984 -0.00001 0.00000 0.00069 0.00069 0.55053 D48 2.59283 0.00002 0.00000 0.00204 0.00204 2.59487 D49 -0.52559 0.00000 0.00000 -0.00381 -0.00381 -0.52939 D50 1.34747 0.00002 0.00000 -0.00436 -0.00436 1.34311 D51 -0.50759 0.00000 0.00000 -0.00121 -0.00121 -0.50880 D52 1.36266 0.00002 0.00000 -0.00015 -0.00015 1.36251 D53 0.06623 0.00000 0.00000 0.00009 0.00009 0.06632 D54 -1.72869 0.00001 0.00000 -0.00039 -0.00039 -1.72908 D55 0.06676 0.00000 0.00000 0.00111 0.00111 0.06787 D56 -1.72474 -0.00001 0.00000 0.00038 0.00038 -1.72436 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-2.539136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091145 -0.050194 0.049911 2 8 0 0.074132 -0.009466 1.010171 3 1 0 2.808236 -0.009867 2.431465 4 1 0 1.595539 -0.514750 1.588633 5 8 0 2.452949 -0.809455 2.008256 6 1 0 -1.465383 0.539373 1.489343 7 1 0 -2.707396 0.107927 2.331268 8 8 0 -2.336705 0.867627 1.851902 9 1 0 0.140686 2.792044 2.277900 10 1 0 0.591543 1.542371 1.455833 11 8 0 0.902926 2.430397 1.794737 12 1 0 -0.460065 -1.519438 1.567061 13 1 0 -0.040160 -2.693938 2.507721 14 8 0 -0.784265 -2.376087 1.968684 15 1 0 2.327508 2.123457 2.646590 16 1 0 3.862905 2.195828 2.468376 17 8 0 3.190422 1.835348 3.051968 18 1 0 -3.768413 -2.090692 2.519169 19 1 0 -2.239512 -2.002479 2.741076 20 8 0 -3.114599 -1.682963 3.092774 21 1 0 -1.379730 2.735112 4.119735 22 1 0 -1.941584 2.257863 2.761511 23 8 0 -1.579161 3.053327 3.235184 24 1 0 1.407582 -2.473093 4.391687 25 1 0 2.022265 -2.115797 3.019683 26 8 0 1.641873 -2.867683 3.547361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961274 0.000000 3 H 3.613310 3.081461 0.000000 4 H 2.201517 1.704291 1.560739 0.000000 5 O 3.160650 2.700912 0.971944 0.999043 0.000000 6 H 2.200530 1.703214 4.410565 3.238870 4.176355 7 H 3.614060 3.081554 5.517799 4.410724 5.251199 8 O 3.159750 2.699989 5.251315 4.176460 5.077188 9 H 3.611745 3.075715 3.871706 3.677849 4.288363 10 H 2.182493 1.695443 2.876635 2.292900 3.049769 11 O 3.139544 2.693581 3.160777 3.032504 3.597888 12 H 2.182717 1.695732 3.702403 2.288093 3.030574 13 H 3.612126 3.076054 3.914513 2.875603 3.164859 14 O 3.139715 2.693787 4.326572 3.045075 3.596590 15 H 4.058179 3.507839 2.197373 2.935164 3.004193 16 H 5.011961 4.620009 2.445154 3.641721 3.351329 17 O 4.708835 4.157347 1.983912 3.194990 2.937377 18 H 5.015681 4.623173 6.898539 5.667581 6.372437 19 H 4.060265 3.510140 5.435634 4.271894 4.896889 20 O 4.711873 4.160028 6.190037 5.080606 5.739059 21 H 5.146345 4.394976 5.284337 5.081368 5.631316 22 H 4.100230 3.503010 5.273738 4.644810 5.411816 23 O 4.750550 4.130952 5.410949 5.051834 5.717023 24 H 5.143390 4.391149 3.445546 3.424551 3.088888 25 H 4.100669 3.502855 2.323509 2.189373 1.707338 26 O 4.751333 4.130926 3.282186 3.061872 2.694995 6 7 8 9 10 6 H 0.000000 7 H 1.561275 0.000000 8 O 0.999200 0.971775 0.000000 9 H 2.876770 3.913937 3.165805 0.000000 10 H 2.288683 3.702299 3.030971 1.562290 0.000000 11 O 3.046002 4.326218 3.597323 0.972238 1.000203 12 H 2.292468 2.877990 3.049752 4.410790 3.239278 13 H 3.677317 3.872433 4.288235 5.493771 4.410423 14 O 3.032095 3.162313 3.597970 5.259346 4.184517 15 H 4.270195 5.432499 4.895255 2.316276 2.183836 16 H 5.665069 6.895432 6.370190 3.774476 3.486267 17 O 5.079160 6.187701 5.738098 3.288668 3.063928 18 H 3.644411 2.448467 3.353607 6.259423 5.773998 19 H 2.937197 2.200153 3.006257 5.372832 4.715155 20 O 3.198388 1.988214 2.941155 5.593442 5.178595 21 H 3.427472 3.444330 3.089720 2.388987 3.522062 22 H 2.190521 2.322455 1.707708 2.203424 2.938274 23 O 3.062821 3.281060 2.695297 1.985582 3.187638 24 H 5.074690 5.276366 5.624109 5.813328 5.040745 25 H 4.642797 5.271486 5.409727 5.308247 4.227859 26 O 5.049606 5.408260 5.714561 5.991461 4.992621 11 12 13 14 15 11 O 0.000000 12 H 4.184588 0.000000 13 H 5.258951 1.562246 0.000000 14 O 5.096976 1.000128 0.972257 0.000000 15 H 1.687987 4.712391 5.369583 5.512584 0.000000 16 H 3.044714 5.770930 6.256618 6.538217 1.547398 17 O 2.677190 5.175479 5.589928 5.891335 0.995970 18 H 6.541136 3.489701 3.776759 3.047888 7.411852 19 H 5.515511 2.185881 2.317266 1.689354 6.155481 20 O 5.894501 3.066120 3.288850 2.678517 6.656159 21 H 3.272459 5.046100 5.819589 5.577271 4.035826 22 H 3.009262 4.229611 5.310381 4.841637 4.272753 23 O 2.936612 4.994516 5.994062 5.631555 4.058715 24 H 5.571628 3.517964 2.386222 3.268722 5.001989 25 H 4.839555 2.937297 2.202260 3.008149 4.266573 26 O 5.629155 3.187083 1.985012 2.935989 5.117906 16 17 18 19 20 16 H 0.000000 17 O 0.960603 0.000000 18 H 8.752934 8.007687 0.000000 19 H 7.412128 6.656557 1.547438 0.000000 20 O 8.007525 7.220351 0.960593 0.995770 0.000000 21 H 5.522955 4.778701 5.617473 5.008462 4.856317 22 H 5.812217 5.157554 4.722919 4.270795 4.125022 23 O 5.562318 4.926049 5.636172 5.122634 4.980994 24 H 5.614852 4.851395 5.517561 4.030792 4.770912 25 H 4.720382 4.120337 5.812323 4.272377 5.155585 26 O 5.633502 4.976136 5.561662 4.057563 4.922828 21 22 23 24 25 21 H 0.000000 22 H 1.545386 0.000000 23 O 0.960970 0.994223 0.000000 24 H 5.913414 6.021322 6.387445 0.000000 25 H 6.026193 5.908270 6.303694 1.545280 0.000000 26 O 6.391323 6.303169 6.747657 0.960978 0.994221 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001021 0.000945 2.344182 2 8 0 -0.000628 0.000651 1.382908 3 1 0 -2.285615 -1.546044 0.011059 4 1 0 -1.000114 -1.274194 0.853373 5 8 0 -1.557200 -2.005256 0.461849 6 1 0 0.999467 1.273738 0.853761 7 1 0 2.284135 1.546447 0.009463 8 8 0 1.556715 2.004903 0.462260 9 1 0 -1.564578 2.257906 -0.002330 10 1 0 -1.272904 1.002263 0.880300 11 8 0 -2.013094 1.563319 0.509166 12 1 0 1.271593 -1.002347 0.881953 13 1 0 1.563531 -2.258337 -0.000019 14 8 0 2.011848 -1.563820 0.511784 15 1 0 -3.036426 0.494956 -0.303663 16 1 0 -4.367284 -0.268278 -0.101839 17 8 0 -3.601833 -0.232905 -0.681143 18 1 0 4.369216 0.267830 -0.102623 19 1 0 3.038635 -0.496795 -0.301285 20 8 0 3.603692 0.229572 -0.681628 21 1 0 -0.240510 2.950283 -1.866389 22 1 0 0.478754 2.916063 -0.499018 23 8 0 -0.252991 3.365651 -0.999916 24 1 0 0.243393 -2.943299 -1.866062 25 1 0 -0.478480 -2.914147 -0.500068 26 8 0 0.253267 -3.362988 -1.001630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6873888 0.6226143 0.3802624 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1287660175 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775474009 A.U. after 6 cycles Convg = 0.8170D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001711 -0.000001987 0.000000075 2 8 0.000004176 0.000005486 -0.000014909 3 1 -0.000034312 -0.000064249 -0.000001409 4 1 0.000043035 0.000084776 -0.000009524 5 8 -0.000042390 -0.000039520 -0.000001487 6 1 -0.000058158 -0.000110042 0.000046547 7 1 0.000060429 -0.000056292 -0.000045822 8 8 0.000012764 0.000149607 0.000018949 9 1 0.000014727 0.000008078 0.000035916 10 1 -0.000157170 -0.000012842 0.000011681 11 8 0.000043538 -0.000024792 -0.000006669 12 1 0.000129555 0.000018762 0.000020120 13 1 -0.000042018 -0.000001727 0.000042630 14 8 -0.000084188 0.000002868 -0.000021278 15 1 0.000042384 0.000043336 -0.000052781 16 1 -0.000003983 0.000021741 0.000004584 17 8 -0.000007912 -0.000014644 0.000034814 18 1 0.000007404 -0.000023706 -0.000004134 19 1 0.000072368 -0.000041999 -0.000033864 20 8 -0.000039817 0.000067763 0.000021150 21 1 0.000007931 -0.000002090 -0.000003152 22 1 0.000005307 0.000013061 -0.000019547 23 8 -0.000005542 -0.000017518 -0.000013714 24 1 0.000001981 -0.000005579 0.000001707 25 1 0.000046159 -0.000012179 0.000009216 26 8 -0.000017977 0.000013687 -0.000019096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157170 RMS 0.000044389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056203 RMS 0.000015054 Search for a local minimum. Step number 52 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 45 44 46 47 48 49 50 51 52 Trust test= 7.02D-01 RLast= 2.58D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00008 0.00021 0.00119 0.00311 0.00404 Eigenvalues --- 0.00498 0.00513 0.00567 0.00601 0.00692 Eigenvalues --- 0.00773 0.00814 0.00911 0.01433 0.01641 Eigenvalues --- 0.01800 0.02272 0.02481 0.03078 0.03422 Eigenvalues --- 0.03826 0.04649 0.04959 0.05206 0.05751 Eigenvalues --- 0.06417 0.07440 0.08012 0.08250 0.08657 Eigenvalues --- 0.09113 0.09185 0.09326 0.09571 0.09783 Eigenvalues --- 0.10129 0.10461 0.10901 0.11871 0.12449 Eigenvalues --- 0.12926 0.14332 0.15551 0.16429 0.16563 Eigenvalues --- 0.16739 0.17681 0.18173 0.18310 0.19478 Eigenvalues --- 0.20299 0.20540 0.21206 0.22179 0.23164 Eigenvalues --- 0.39008 0.42867 0.44306 0.44466 0.46130 Eigenvalues --- 0.48199 0.48535 0.49872 0.51135 0.53533 Eigenvalues --- 0.53803 0.54191 0.54286 0.55257 0.55330 Eigenvalues --- 0.55475 0.557621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.54236694D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00069628 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81654 0.00000 0.00000 -0.00001 -0.00001 1.81654 R2 3.22064 0.00000 0.00000 0.00007 0.00007 3.22071 R3 3.21861 0.00000 0.00000 0.00048 0.00048 3.21909 R4 3.20392 -0.00004 0.00000 -0.00001 -0.00001 3.20391 R5 3.20447 -0.00002 0.00000 -0.00130 -0.00130 3.20317 R6 1.83671 -0.00002 0.00000 -0.00007 -0.00007 1.83664 R7 3.74905 0.00004 0.00000 0.00147 0.00147 3.75052 R8 1.88792 -0.00001 0.00000 -0.00002 -0.00002 1.88790 R9 3.22640 0.00000 0.00000 0.00004 0.00004 3.22644 R10 1.88821 -0.00003 0.00000 -0.00014 -0.00014 1.88807 R11 1.83639 0.00000 0.00000 0.00000 0.00000 1.83638 R12 3.75718 -0.00001 0.00000 0.00022 0.00022 3.75740 R13 3.22710 -0.00002 0.00000 -0.00020 -0.00020 3.22690 R14 1.83726 -0.00001 0.00000 0.00004 0.00004 1.83730 R15 3.75221 -0.00002 0.00000 -0.00129 -0.00129 3.75091 R16 1.89011 0.00002 0.00000 -0.00004 -0.00004 1.89007 R17 3.18983 0.00000 0.00000 -0.00056 -0.00056 3.18927 R18 1.88997 0.00003 0.00000 0.00013 0.00013 1.89010 R19 1.83730 -0.00001 0.00000 -0.00003 -0.00003 1.83727 R20 3.75113 0.00000 0.00000 0.00006 0.00006 3.75119 R21 3.19242 -0.00006 0.00000 0.00012 0.00012 3.19254 R22 1.88211 0.00000 0.00000 0.00007 0.00007 1.88218 R23 1.81528 0.00000 0.00000 -0.00002 -0.00002 1.81526 R24 1.81526 0.00001 0.00000 -0.00002 -0.00002 1.81523 R25 1.88173 0.00003 0.00000 -0.00002 -0.00002 1.88171 R26 1.81597 0.00000 0.00000 -0.00001 -0.00001 1.81596 R27 1.87881 -0.00002 0.00000 0.00001 0.00001 1.87882 R28 1.81599 0.00000 0.00000 0.00000 0.00000 1.81599 R29 1.87881 0.00000 0.00000 -0.00001 -0.00001 1.87879 A1 1.88672 0.00000 0.00000 -0.00031 -0.00031 1.88641 A2 1.88671 0.00000 0.00000 0.00009 0.00009 1.88681 A3 1.87126 0.00000 0.00000 0.00090 0.00090 1.87216 A4 1.87120 0.00000 0.00000 0.00024 0.00024 1.87145 A5 2.50975 0.00000 0.00000 0.00022 0.00022 2.50997 A6 1.48039 0.00002 0.00000 0.00013 0.00013 1.48052 A7 1.47641 -0.00002 0.00000 -0.00020 -0.00020 1.47621 A8 1.47761 -0.00002 0.00000 -0.00051 -0.00051 1.47711 A9 1.48047 0.00002 0.00000 0.00001 0.00001 1.48048 A10 2.54073 0.00000 0.00000 -0.00115 -0.00115 2.53958 A11 2.90338 0.00000 0.00000 -0.00034 -0.00035 2.90303 A12 3.05388 -0.00001 0.00000 -0.00060 -0.00060 3.05329 A13 1.82754 -0.00001 0.00000 0.00012 0.00012 1.82766 A14 2.05298 -0.00001 0.00000 -0.00051 -0.00051 2.05247 A15 1.83178 0.00003 0.00000 0.00063 0.00063 1.83242 A16 3.05382 0.00001 0.00000 0.00007 0.00007 3.05389 A17 2.90117 0.00005 0.00000 -0.00011 -0.00011 2.90106 A18 1.82844 -0.00005 0.00000 0.00001 0.00001 1.82845 A19 1.83273 0.00002 0.00000 0.00017 0.00017 1.83290 A20 2.05098 0.00002 0.00000 -0.00054 -0.00053 2.05044 A21 2.88643 -0.00001 0.00000 -0.00051 -0.00051 2.88592 A22 3.06055 0.00000 0.00000 -0.00005 -0.00005 3.06050 A23 1.82819 0.00002 0.00000 0.00045 0.00045 1.82865 A24 2.06975 0.00000 0.00000 -0.00017 -0.00017 2.06958 A25 1.84657 -0.00001 0.00000 0.00047 0.00047 1.84704 A26 3.06041 0.00000 0.00000 -0.00009 -0.00009 3.06032 A27 2.88599 -0.00001 0.00000 -0.00043 -0.00043 2.88556 A28 1.82820 0.00002 0.00000 0.00050 0.00050 1.82870 A29 1.84774 -0.00002 0.00000 0.00063 0.00063 1.84837 A30 2.06928 -0.00001 0.00000 0.00031 0.00031 2.06959 A31 2.99456 0.00001 0.00000 0.00013 0.00013 2.99469 A32 1.54564 0.00000 0.00000 -0.00025 -0.00025 1.54539 A33 1.86908 0.00002 0.00000 0.00036 0.00036 1.86943 A34 1.82421 -0.00001 0.00000 0.00007 0.00007 1.82428 A35 2.99632 -0.00002 0.00000 0.00004 0.00004 2.99637 A36 1.86818 0.00002 0.00000 0.00159 0.00159 1.86977 A37 1.54456 0.00001 0.00000 -0.00026 -0.00026 1.54430 A38 1.82456 -0.00002 0.00000 0.00010 0.00010 1.82466 A39 2.99625 0.00000 0.00000 -0.00011 -0.00011 2.99614 A40 1.79307 -0.00001 0.00000 0.00032 0.00032 1.79339 A41 1.55156 -0.00001 0.00000 0.00023 0.00023 1.55179 A42 1.82270 0.00000 0.00000 0.00006 0.00006 1.82276 A43 2.99700 -0.00003 0.00000 -0.00002 -0.00002 2.99697 A44 1.79019 0.00000 0.00000 0.00077 0.00077 1.79096 A45 1.55083 0.00001 0.00000 -0.00023 -0.00023 1.55060 A46 1.82252 0.00000 0.00000 -0.00006 -0.00006 1.82246 D1 -2.99710 0.00000 0.00000 0.00308 0.00308 -2.99402 D2 0.14348 0.00001 0.00000 0.00290 0.00290 0.14638 D3 1.42836 0.00000 0.00000 0.00209 0.00209 1.43045 D4 -1.14067 0.00000 0.00000 0.00328 0.00328 -1.13739 D5 -2.98665 0.00000 0.00000 0.00207 0.00207 -2.98458 D6 0.15596 0.00000 0.00000 0.00225 0.00225 0.15821 D7 -1.12979 0.00000 0.00000 0.00286 0.00286 -1.12693 D8 1.43884 0.00000 0.00000 0.00181 0.00181 1.44064 D9 -2.92975 0.00000 0.00000 0.00593 0.00593 -2.92382 D10 -1.05581 0.00000 0.00000 0.00564 0.00564 -1.05017 D11 1.48034 0.00000 0.00000 0.00598 0.00598 1.48632 D12 0.21066 0.00000 0.00000 0.00612 0.00612 0.21678 D13 -2.92563 0.00000 0.00000 0.00532 0.00532 -2.92031 D14 1.48480 0.00001 0.00000 0.00571 0.00571 1.49050 D15 -1.05169 0.00001 0.00000 0.00542 0.00542 -1.04626 D16 0.21714 0.00000 0.00000 0.00513 0.00513 0.22227 D17 -0.18296 0.00001 0.00000 0.00082 0.00082 -0.18214 D18 -2.20771 -0.00001 0.00000 0.00022 0.00022 -2.20749 D19 0.19309 0.00000 0.00000 0.00016 0.00016 0.19326 D20 -1.63518 0.00001 0.00000 0.00015 0.00015 -1.63503 D21 -1.29890 0.00000 0.00000 -0.00273 -0.00273 -1.30163 D22 0.87397 0.00000 0.00000 -0.00294 -0.00294 0.87103 D23 2.17029 0.00000 0.00000 -0.00200 -0.00200 2.16829 D24 0.14785 0.00000 0.00000 -0.00232 -0.00232 0.14553 D25 -1.30625 -0.00001 0.00000 -0.00255 -0.00255 -1.30880 D26 0.86525 -0.00001 0.00000 -0.00308 -0.00308 0.86217 D27 -0.19660 0.00001 0.00000 0.00118 0.00118 -0.19542 D28 -2.22209 0.00001 0.00000 0.00126 0.00126 -2.22082 D29 -1.62487 0.00002 0.00000 -0.00070 -0.00070 -1.62557 D30 0.20338 0.00000 0.00000 -0.00059 -0.00059 0.20279 D31 0.14687 0.00002 0.00000 0.00122 0.00122 0.14809 D32 2.17001 -0.00002 0.00000 0.00106 0.00106 2.17106 D33 0.26149 -0.00001 0.00000 -0.00126 -0.00126 0.26023 D34 -1.79194 0.00000 0.00000 -0.00210 -0.00210 -1.79404 D35 1.40039 0.00000 0.00000 0.00143 0.00143 1.40183 D36 -0.42436 0.00000 0.00000 0.00131 0.00131 -0.42306 D37 -1.28735 0.00000 0.00000 -0.00582 -0.00582 -1.29317 D38 0.91294 0.00000 0.00000 -0.00553 -0.00553 0.90742 D39 2.61556 0.00001 0.00000 0.00293 0.00293 2.61849 D40 0.57182 0.00000 0.00000 0.00210 0.00210 0.57392 D41 -1.29112 0.00000 0.00000 -0.00579 -0.00579 -1.29691 D42 0.90923 0.00000 0.00000 -0.00482 -0.00482 0.90442 D43 0.26932 -0.00001 0.00000 -0.00037 -0.00037 0.26894 D44 -1.78533 0.00000 0.00000 -0.00174 -0.00174 -1.78707 D45 1.39039 0.00001 0.00000 0.00046 0.00046 1.39085 D46 -0.43390 0.00000 0.00000 0.00054 0.00054 -0.43336 D47 0.55053 0.00000 0.00000 -0.00008 -0.00008 0.55045 D48 2.59487 0.00001 0.00000 0.00123 0.00123 2.59610 D49 -0.52939 0.00000 0.00000 -0.00235 -0.00235 -0.53175 D50 1.34311 0.00002 0.00000 -0.00205 -0.00205 1.34106 D51 -0.50880 0.00000 0.00000 -0.00028 -0.00028 -0.50908 D52 1.36251 0.00002 0.00000 0.00130 0.00130 1.36380 D53 0.06632 -0.00001 0.00000 -0.00094 -0.00094 0.06538 D54 -1.72908 0.00001 0.00000 -0.00133 -0.00133 -1.73041 D55 0.06787 0.00000 0.00000 0.00188 0.00188 0.06975 D56 -1.72436 0.00000 0.00000 0.00115 0.00115 -1.72321 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002322 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-2.271202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091237 -0.050744 0.049336 2 8 0 0.074221 -0.009646 1.009578 3 1 0 2.808345 -0.010532 2.431066 4 1 0 1.595754 -0.514991 1.587761 5 8 0 2.452901 -0.809935 2.007728 6 1 0 -1.465471 0.539477 1.488757 7 1 0 -2.707708 0.108464 2.330469 8 8 0 -2.336669 0.868019 1.851147 9 1 0 0.140673 2.791793 2.278886 10 1 0 0.591129 1.542105 1.456104 11 8 0 0.902653 2.429882 1.795465 12 1 0 -0.459574 -1.518710 1.567218 13 1 0 -0.040257 -2.693390 2.508485 14 8 0 -0.784101 -2.375054 1.969404 15 1 0 2.327212 2.123135 2.646839 16 1 0 3.862584 2.196451 2.468270 17 8 0 3.190446 1.835426 3.051904 18 1 0 -3.768742 -2.091483 2.519433 19 1 0 -2.239854 -2.001649 2.741080 20 8 0 -3.115192 -1.682346 3.092315 21 1 0 -1.379870 2.734309 4.120099 22 1 0 -1.941391 2.257584 2.761511 23 8 0 -1.578789 3.052769 3.235525 24 1 0 1.408810 -2.472606 4.392241 25 1 0 2.022398 -2.116012 3.019608 26 8 0 1.641993 -2.867544 3.547770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961271 0.000000 3 H 3.613437 3.081568 0.000000 4 H 2.201329 1.704328 1.560775 0.000000 5 O 3.160558 2.700905 0.971906 0.999032 0.000000 6 H 2.200826 1.703467 4.410891 3.239260 4.176588 7 H 3.614278 3.081855 5.518253 4.411360 5.251619 8 O 3.159965 2.700171 5.251602 4.176846 5.077404 9 H 3.612942 3.076300 3.872036 3.678279 4.288633 10 H 2.183130 1.695438 2.877026 2.293088 3.050013 11 O 3.140202 2.693551 3.160898 3.032460 3.597881 12 H 2.182266 1.695044 3.701368 2.287411 3.029673 13 H 3.612241 3.076087 3.913853 2.875706 3.164489 14 O 3.139315 2.693165 4.325478 3.044535 3.595726 15 H 4.058615 3.507898 2.197858 2.935368 3.004523 16 H 5.012402 4.620210 2.446135 3.642215 3.352262 17 O 4.709368 4.157673 1.984692 3.195500 2.938063 18 H 5.016516 4.624075 6.899002 5.668435 6.372837 19 H 4.060235 3.510145 5.435528 4.272258 4.896932 20 O 4.712010 4.160297 6.190355 5.081281 5.739433 21 H 5.147017 4.395340 5.284707 5.081833 5.631511 22 H 4.100714 3.503184 5.273854 4.645026 5.411809 23 O 4.751061 4.131062 5.410907 5.051907 5.716861 24 H 5.144146 4.392006 3.444809 3.425246 3.088770 25 H 4.100881 3.503197 2.323174 2.189858 1.707357 26 O 4.751657 4.131333 3.281756 3.062398 2.695005 6 7 8 9 10 6 H 0.000000 7 H 1.561218 0.000000 8 O 0.999126 0.971773 0.000000 9 H 2.876965 3.913590 3.165611 0.000000 10 H 2.288216 3.701643 3.030256 1.562562 0.000000 11 O 3.045605 4.325496 3.596627 0.972260 1.000181 12 H 2.292187 2.878255 3.049685 4.409899 3.238041 13 H 3.677297 3.872643 4.288267 5.492967 4.409713 14 O 3.031465 3.162039 3.597496 5.258069 4.183165 15 H 4.270079 5.432256 4.894919 2.315912 2.183903 16 H 5.665084 6.895463 6.369954 3.773979 3.486412 17 O 5.079417 6.187979 5.738179 3.288360 3.064159 18 H 3.645449 2.449748 3.355009 6.260014 5.774262 19 H 2.936887 2.200014 3.006051 5.371929 4.714214 20 O 3.198355 1.988329 2.941251 5.592874 5.177942 21 H 3.427620 3.443979 3.089766 2.388602 3.521797 22 H 2.190501 2.322016 1.707601 2.203020 2.937628 23 O 3.062789 3.280627 2.695185 1.984897 3.187003 24 H 5.075860 5.278119 5.625438 5.812774 5.040576 25 H 4.643313 5.272296 5.410287 5.308117 4.227871 26 O 5.050115 5.409098 5.715130 5.991004 4.992433 11 12 13 14 15 11 O 0.000000 12 H 4.183198 0.000000 13 H 5.257889 1.562588 0.000000 14 O 5.095371 1.000198 0.972239 0.000000 15 H 1.687692 4.711135 5.368702 5.511160 0.000000 16 H 3.044396 5.770213 6.256542 6.537522 1.547458 17 O 2.676942 5.174666 5.589536 5.890413 0.996006 18 H 6.541315 3.490755 3.776773 3.048119 7.412145 19 H 5.514346 2.186453 2.317506 1.689418 6.154739 20 O 5.893668 3.066758 3.289118 2.678575 6.655816 21 H 3.272081 5.045029 5.818228 5.575484 4.035652 22 H 3.008574 4.228773 5.309471 4.840258 4.272260 23 O 2.935867 4.993427 5.992830 5.629907 4.058031 24 H 5.570802 3.518740 2.386855 3.269329 5.001072 25 H 4.839164 2.937071 2.202080 3.007734 4.266407 26 O 5.628492 3.187243 1.985046 2.935935 5.117429 16 17 18 19 20 16 H 0.000000 17 O 0.960592 0.000000 18 H 8.753635 8.008398 0.000000 19 H 7.412032 6.656419 1.547480 0.000000 20 O 8.007737 7.220625 0.960580 0.995759 0.000000 21 H 5.522785 4.778788 5.617571 5.007051 4.855360 22 H 5.811700 5.157354 4.723579 4.269726 4.124353 23 O 5.561520 4.925571 5.636666 5.121388 4.980196 24 H 5.614513 4.850759 5.519032 4.032479 4.772936 25 H 4.720973 4.120587 5.812751 4.272874 5.156373 26 O 5.633861 4.976094 5.561996 4.058234 4.923712 21 22 23 24 25 21 H 0.000000 22 H 1.545424 0.000000 23 O 0.960967 0.994227 0.000000 24 H 5.912931 6.021447 6.386979 0.000000 25 H 6.025954 5.908179 6.303290 1.545242 0.000000 26 O 6.390616 6.302840 6.746928 0.960980 0.994215 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000690 0.000486 2.344768 2 8 0 -0.000536 0.000478 1.383497 3 1 0 -2.287586 -1.543349 0.011614 4 1 0 -1.001978 -1.273029 0.854322 5 8 0 -1.559791 -2.003364 0.462504 6 1 0 1.001388 1.272424 0.854249 7 1 0 2.286368 1.543730 0.010080 8 8 0 1.559423 2.002948 0.462863 9 1 0 -1.561114 2.259896 -0.003315 10 1 0 -1.270894 1.004090 0.880044 11 8 0 -2.010261 1.565909 0.508483 12 1 0 1.269377 -1.003877 0.881734 13 1 0 1.560044 -2.260176 -0.000824 14 8 0 2.008911 -1.566032 0.510969 15 1 0 -3.035273 0.499212 -0.303804 16 1 0 -4.367727 -0.261251 -0.101589 17 8 0 -3.602245 -0.227657 -0.680938 18 1 0 4.370320 0.260917 -0.103064 19 1 0 3.037749 -0.500392 -0.301458 20 8 0 3.604170 0.225118 -0.681378 21 1 0 -0.235716 2.949922 -1.866808 22 1 0 0.482989 2.914970 -0.499118 23 8 0 -0.248118 3.365262 -1.000324 24 1 0 0.237746 -2.944023 -1.866557 25 1 0 -0.482731 -2.913749 -0.499893 26 8 0 0.248163 -3.363388 -1.001972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6874247 0.6226479 0.3803102 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1444556876 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775474136 A.U. after 6 cycles Convg = 0.7817D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002389 0.000009103 -0.000000237 2 8 0.000013476 0.000009825 -0.000018230 3 1 -0.000032663 -0.000033444 -0.000002077 4 1 0.000028524 0.000087888 0.000013341 5 8 -0.000021044 -0.000059861 -0.000013764 6 1 -0.000027801 -0.000115880 0.000026041 7 1 0.000053870 -0.000062984 -0.000054725 8 8 -0.000019806 0.000153324 0.000042343 9 1 0.000011237 -0.000030548 0.000013051 10 1 -0.000166162 -0.000011131 0.000017408 11 8 0.000061480 0.000009559 -0.000003578 12 1 0.000132620 -0.000001614 0.000051182 13 1 -0.000031913 0.000031213 0.000036049 14 8 -0.000124228 -0.000022254 -0.000032721 15 1 0.000064730 0.000043019 -0.000058144 16 1 -0.000004084 0.000025026 -0.000004760 17 8 -0.000022508 -0.000032431 0.000049358 18 1 0.000007492 -0.000022455 -0.000015582 19 1 0.000083525 -0.000048549 -0.000043451 20 8 -0.000035400 0.000077229 0.000039755 21 1 0.000007547 -0.000004758 -0.000001571 22 1 0.000010314 0.000012021 -0.000026455 23 8 -0.000014161 -0.000004335 -0.000003695 24 1 -0.000004258 -0.000009440 -0.000000824 25 1 0.000035855 -0.000010458 0.000004255 26 8 -0.000004254 0.000011936 -0.000012966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166162 RMS 0.000047761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067210 RMS 0.000014194 Search for a local minimum. Step number 53 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 45 44 46 47 48 49 50 51 52 53 Trust test= 5.57D-01 RLast= 2.33D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00008 0.00020 0.00101 0.00303 0.00380 Eigenvalues --- 0.00498 0.00512 0.00558 0.00584 0.00687 Eigenvalues --- 0.00774 0.00813 0.00918 0.01417 0.01644 Eigenvalues --- 0.01779 0.02308 0.02487 0.02950 0.03585 Eigenvalues --- 0.03714 0.04647 0.04940 0.05212 0.05697 Eigenvalues --- 0.06233 0.07552 0.08099 0.08320 0.08645 Eigenvalues --- 0.09091 0.09184 0.09318 0.09585 0.09753 Eigenvalues --- 0.10104 0.10429 0.10903 0.11724 0.12202 Eigenvalues --- 0.12909 0.14331 0.15391 0.15844 0.16572 Eigenvalues --- 0.16940 0.17681 0.18097 0.18446 0.19321 Eigenvalues --- 0.20334 0.20585 0.21129 0.22311 0.23085 Eigenvalues --- 0.38983 0.42863 0.43547 0.44332 0.46124 Eigenvalues --- 0.48288 0.48728 0.49898 0.51095 0.53528 Eigenvalues --- 0.53764 0.54155 0.54501 0.55257 0.55367 Eigenvalues --- 0.55498 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43470621D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00058185 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81654 0.00000 0.00000 -0.00001 -0.00001 1.81653 R2 3.22071 0.00000 0.00000 0.00018 0.00018 3.22089 R3 3.21909 -0.00001 0.00000 0.00037 0.00037 3.21946 R4 3.20391 -0.00003 0.00000 -0.00034 -0.00034 3.20357 R5 3.20317 0.00000 0.00000 -0.00109 -0.00109 3.20208 R6 1.83664 -0.00001 0.00000 -0.00006 -0.00006 1.83658 R7 3.75052 0.00003 0.00000 0.00095 0.00095 3.75148 R8 1.88790 0.00000 0.00000 -0.00004 -0.00004 1.88786 R9 3.22644 0.00000 0.00000 -0.00002 -0.00002 3.22642 R10 1.88807 -0.00001 0.00000 -0.00011 -0.00011 1.88796 R11 1.83638 0.00000 0.00000 0.00001 0.00001 1.83640 R12 3.75740 -0.00001 0.00000 -0.00012 -0.00012 3.75727 R13 3.22690 -0.00002 0.00000 -0.00037 -0.00037 3.22653 R14 1.83730 -0.00001 0.00000 0.00002 0.00002 1.83733 R15 3.75091 0.00000 0.00000 -0.00108 -0.00108 3.74983 R16 1.89007 0.00002 0.00000 0.00002 0.00002 1.89009 R17 3.18927 0.00001 0.00000 -0.00043 -0.00043 3.18884 R18 1.89010 0.00002 0.00000 0.00014 0.00014 1.89024 R19 1.83727 -0.00001 0.00000 -0.00003 -0.00003 1.83724 R20 3.75119 0.00001 0.00000 0.00002 0.00002 3.75122 R21 3.19254 -0.00007 0.00000 -0.00036 -0.00036 3.19218 R22 1.88218 -0.00001 0.00000 0.00006 0.00006 1.88224 R23 1.81526 0.00001 0.00000 -0.00001 -0.00001 1.81524 R24 1.81523 0.00001 0.00000 0.00000 0.00000 1.81523 R25 1.88171 0.00004 0.00000 0.00007 0.00007 1.88178 R26 1.81596 0.00000 0.00000 0.00000 0.00000 1.81596 R27 1.87882 -0.00002 0.00000 0.00001 0.00001 1.87882 R28 1.81599 0.00000 0.00000 0.00000 0.00000 1.81599 R29 1.87879 0.00000 0.00000 -0.00001 -0.00001 1.87879 A1 1.88641 0.00000 0.00000 -0.00021 -0.00021 1.88620 A2 1.88681 0.00000 0.00000 0.00001 0.00001 1.88682 A3 1.87216 0.00000 0.00000 0.00066 0.00066 1.87281 A4 1.87145 0.00000 0.00000 0.00021 0.00021 1.87166 A5 2.50997 0.00000 0.00000 0.00019 0.00019 2.51016 A6 1.48052 0.00001 0.00000 0.00017 0.00017 1.48069 A7 1.47621 -0.00001 0.00000 -0.00022 -0.00022 1.47599 A8 1.47711 -0.00001 0.00000 -0.00049 -0.00049 1.47662 A9 1.48048 0.00001 0.00000 0.00013 0.00013 1.48061 A10 2.53958 0.00000 0.00000 -0.00087 -0.00087 2.53871 A11 2.90303 0.00000 0.00000 -0.00028 -0.00028 2.90275 A12 3.05329 0.00001 0.00000 -0.00038 -0.00038 3.05291 A13 1.82766 -0.00002 0.00000 0.00003 0.00003 1.82769 A14 2.05247 0.00000 0.00000 -0.00039 -0.00039 2.05208 A15 1.83242 0.00002 0.00000 0.00054 0.00054 1.83296 A16 3.05389 0.00000 0.00000 0.00011 0.00011 3.05400 A17 2.90106 0.00005 0.00000 0.00017 0.00017 2.90124 A18 1.82845 -0.00005 0.00000 -0.00034 -0.00034 1.82811 A19 1.83290 0.00001 0.00000 0.00016 0.00016 1.83306 A20 2.05044 0.00003 0.00000 -0.00025 -0.00025 2.05019 A21 2.88592 0.00001 0.00000 -0.00022 -0.00022 2.88570 A22 3.06050 0.00000 0.00000 0.00003 0.00003 3.06053 A23 1.82865 0.00000 0.00000 0.00038 0.00038 1.82903 A24 2.06958 0.00001 0.00000 -0.00028 -0.00028 2.06930 A25 1.84704 -0.00001 0.00000 0.00027 0.00027 1.84731 A26 3.06032 0.00001 0.00000 0.00006 0.00006 3.06038 A27 2.88556 0.00001 0.00000 -0.00023 -0.00023 2.88533 A28 1.82870 0.00000 0.00000 0.00037 0.00037 1.82906 A29 1.84837 -0.00002 0.00000 0.00030 0.00030 1.84867 A30 2.06959 0.00000 0.00000 0.00008 0.00008 2.06967 A31 2.99469 0.00001 0.00000 0.00016 0.00016 2.99485 A32 1.54539 0.00000 0.00000 -0.00007 -0.00007 1.54532 A33 1.86943 0.00002 0.00000 0.00095 0.00095 1.87038 A34 1.82428 -0.00002 0.00000 0.00001 0.00001 1.82429 A35 2.99637 -0.00002 0.00000 -0.00009 -0.00010 2.99627 A36 1.86977 0.00001 0.00000 0.00157 0.00157 1.87133 A37 1.54430 0.00001 0.00000 0.00006 0.00006 1.54435 A38 1.82466 -0.00002 0.00000 -0.00002 -0.00002 1.82464 A39 2.99614 0.00000 0.00000 -0.00010 -0.00010 2.99604 A40 1.79339 -0.00001 0.00000 0.00018 0.00018 1.79357 A41 1.55179 -0.00001 0.00000 0.00010 0.00010 1.55189 A42 1.82276 0.00000 0.00000 0.00004 0.00004 1.82280 A43 2.99697 -0.00003 0.00000 -0.00025 -0.00025 2.99672 A44 1.79096 0.00000 0.00000 0.00057 0.00057 1.79153 A45 1.55060 0.00001 0.00000 -0.00008 -0.00008 1.55052 A46 1.82246 0.00001 0.00000 -0.00001 -0.00001 1.82245 D1 -2.99402 0.00000 0.00000 0.00191 0.00191 -2.99210 D2 0.14638 0.00001 0.00000 0.00188 0.00188 0.14826 D3 1.43045 0.00000 0.00000 0.00117 0.00117 1.43162 D4 -1.13739 0.00000 0.00000 0.00207 0.00207 -1.13532 D5 -2.98458 0.00001 0.00000 0.00127 0.00127 -2.98331 D6 0.15821 0.00000 0.00000 0.00131 0.00131 0.15952 D7 -1.12693 0.00000 0.00000 0.00181 0.00181 -1.12512 D8 1.44064 0.00000 0.00000 0.00100 0.00100 1.44165 D9 -2.92382 0.00000 0.00000 0.00424 0.00424 -2.91958 D10 -1.05017 0.00000 0.00000 0.00407 0.00407 -1.04610 D11 1.48632 0.00001 0.00000 0.00437 0.00437 1.49069 D12 0.21678 0.00000 0.00000 0.00441 0.00441 0.22118 D13 -2.92031 0.00000 0.00000 0.00373 0.00373 -2.91658 D14 1.49050 0.00000 0.00000 0.00401 0.00401 1.49452 D15 -1.04626 0.00000 0.00000 0.00378 0.00378 -1.04248 D16 0.22227 0.00000 0.00000 0.00356 0.00356 0.22584 D17 -0.18214 0.00000 0.00000 0.00113 0.00113 -0.18101 D18 -2.20749 -0.00001 0.00000 0.00064 0.00064 -2.20685 D19 0.19326 -0.00001 0.00000 -0.00061 -0.00061 0.19265 D20 -1.63503 0.00001 0.00000 -0.00065 -0.00065 -1.63568 D21 -1.30163 0.00000 0.00000 -0.00166 -0.00166 -1.30329 D22 0.87103 0.00000 0.00000 -0.00183 -0.00183 0.86921 D23 2.16829 0.00000 0.00000 -0.00215 -0.00215 2.16614 D24 0.14553 0.00001 0.00000 -0.00236 -0.00236 0.14317 D25 -1.30880 -0.00001 0.00000 -0.00163 -0.00163 -1.31043 D26 0.86217 0.00000 0.00000 -0.00201 -0.00201 0.86016 D27 -0.19542 0.00001 0.00000 0.00167 0.00167 -0.19375 D28 -2.22082 0.00002 0.00000 0.00185 0.00185 -2.21897 D29 -1.62557 0.00002 0.00000 -0.00143 -0.00143 -1.62701 D30 0.20279 0.00000 0.00000 -0.00136 -0.00136 0.20143 D31 0.14809 0.00001 0.00000 0.00164 0.00164 0.14973 D32 2.17106 -0.00003 0.00000 0.00118 0.00118 2.17225 D33 0.26023 -0.00001 0.00000 -0.00238 -0.00238 0.25784 D34 -1.79404 0.00000 0.00000 -0.00285 -0.00285 -1.79689 D35 1.40183 0.00000 0.00000 0.00243 0.00243 1.40426 D36 -0.42306 0.00001 0.00000 0.00236 0.00236 -0.42069 D37 -1.29317 0.00000 0.00000 -0.00399 -0.00399 -1.29716 D38 0.90742 0.00000 0.00000 -0.00397 -0.00397 0.90345 D39 2.61849 0.00000 0.00000 0.00076 0.00076 2.61926 D40 0.57392 0.00000 0.00000 0.00024 0.00024 0.57416 D41 -1.29691 0.00000 0.00000 -0.00391 -0.00391 -1.30083 D42 0.90442 -0.00001 0.00000 -0.00346 -0.00346 0.90096 D43 0.26894 -0.00001 0.00000 -0.00081 -0.00081 0.26813 D44 -1.78707 0.00001 0.00000 -0.00152 -0.00152 -1.78859 D45 1.39085 0.00001 0.00000 0.00068 0.00068 1.39153 D46 -0.43336 0.00000 0.00000 0.00069 0.00069 -0.43267 D47 0.55045 0.00001 0.00000 -0.00061 -0.00061 0.54984 D48 2.59610 -0.00001 0.00000 0.00014 0.00014 2.59624 D49 -0.53175 0.00000 0.00000 -0.00032 -0.00032 -0.53206 D50 1.34106 0.00002 0.00000 0.00065 0.00065 1.34171 D51 -0.50908 0.00000 0.00000 0.00059 0.00059 -0.50850 D52 1.36380 0.00001 0.00000 0.00222 0.00222 1.36602 D53 0.06538 -0.00001 0.00000 -0.00151 -0.00151 0.06387 D54 -1.73041 0.00000 0.00000 -0.00173 -0.00173 -1.73214 D55 0.06975 0.00000 0.00000 0.00207 0.00207 0.07182 D56 -1.72321 0.00000 0.00000 0.00150 0.00150 -1.72171 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.717445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9613 -DE/DX = 0.0 ! ! R2 R(2,4) 1.7043 -DE/DX = 0.0 ! ! R3 R(2,6) 1.7035 -DE/DX = 0.0 ! ! R4 R(2,10) 1.6954 -DE/DX = 0.0 ! ! R5 R(2,12) 1.695 -DE/DX = 0.0 ! ! R6 R(3,5) 0.9719 -DE/DX = 0.0 ! ! R7 R(3,17) 1.9847 -DE/DX = 0.0 ! ! R8 R(4,5) 0.999 -DE/DX = 0.0 ! ! R9 R(5,25) 1.7074 -DE/DX = 0.0 ! ! R10 R(6,8) 0.9991 -DE/DX = 0.0 ! ! R11 R(7,8) 0.9718 -DE/DX = 0.0 ! ! R12 R(7,20) 1.9883 -DE/DX = 0.0 ! ! R13 R(8,22) 1.7076 -DE/DX = 0.0 ! ! R14 R(9,11) 0.9723 -DE/DX = 0.0 ! ! R15 R(9,23) 1.9849 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0002 -DE/DX = 0.0 ! ! R17 R(11,15) 1.6877 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0002 -DE/DX = 0.0 ! ! R19 R(13,14) 0.9722 -DE/DX = 0.0 ! ! R20 R(13,26) 1.985 -DE/DX = 0.0 ! ! R21 R(14,19) 1.6894 -DE/DX = -0.0001 ! ! R22 R(15,17) 0.996 -DE/DX = 0.0 ! ! R23 R(16,17) 0.9606 -DE/DX = 0.0 ! ! R24 R(18,20) 0.9606 -DE/DX = 0.0 ! ! R25 R(19,20) 0.9958 -DE/DX = 0.0 ! ! R26 R(21,23) 0.961 -DE/DX = 0.0 ! ! R27 R(22,23) 0.9942 -DE/DX = 0.0 ! ! R28 R(24,26) 0.961 -DE/DX = 0.0 ! ! R29 R(25,26) 0.9942 -DE/DX = 0.0 ! ! A1 A(1,2,4) 108.0834 -DE/DX = 0.0 ! ! A2 A(1,2,6) 108.1061 -DE/DX = 0.0 ! ! A3 A(1,2,10) 107.2667 -DE/DX = 0.0 ! ! A4 A(1,2,12) 107.2261 -DE/DX = 0.0 ! ! A5 A(4,2,6) 143.8105 -DE/DX = 0.0 ! ! A6 A(4,2,10) 84.8277 -DE/DX = 0.0 ! ! A7 A(4,2,12) 84.5809 -DE/DX = 0.0 ! ! A8 A(6,2,10) 84.632 -DE/DX = 0.0 ! ! A9 A(6,2,12) 84.8253 -DE/DX = 0.0 ! ! A10 A(10,2,12) 145.5072 -DE/DX = 0.0 ! ! A11 A(5,3,17) 166.3315 -DE/DX = 0.0 ! ! A12 A(2,4,5) 174.9405 -DE/DX = 0.0 ! ! A13 A(3,5,4) 104.7175 -DE/DX = 0.0 ! ! A14 A(3,5,25) 117.5979 -DE/DX = 0.0 ! ! A15 A(4,5,25) 104.9897 -DE/DX = 0.0 ! ! A16 A(2,6,8) 174.975 -DE/DX = 0.0 ! ! A17 A(8,7,20) 166.2187 -DE/DX = 0.0001 ! ! A18 A(6,8,7) 104.7625 -DE/DX = -0.0001 ! ! A19 A(6,8,22) 105.0173 -DE/DX = 0.0 ! ! A20 A(7,8,22) 117.4817 -DE/DX = 0.0 ! ! A21 A(11,9,23) 165.3513 -DE/DX = 0.0 ! ! A22 A(2,10,11) 175.3538 -DE/DX = 0.0 ! ! A23 A(9,11,10) 104.7738 -DE/DX = 0.0 ! ! A24 A(9,11,15) 118.5783 -DE/DX = 0.0 ! ! A25 A(10,11,15) 105.8274 -DE/DX = 0.0 ! ! A26 A(2,12,14) 175.3435 -DE/DX = 0.0 ! ! A27 A(14,13,26) 165.3305 -DE/DX = 0.0 ! ! A28 A(12,14,13) 104.7765 -DE/DX = 0.0 ! ! A29 A(12,14,19) 105.9036 -DE/DX = 0.0 ! ! A30 A(13,14,19) 118.5788 -DE/DX = 0.0 ! ! A31 A(11,15,17) 171.583 -DE/DX = 0.0 ! ! A32 A(3,17,15) 88.5441 -DE/DX = 0.0 ! ! A33 A(3,17,16) 107.1106 -DE/DX = 0.0 ! ! A34 A(15,17,16) 104.5235 -DE/DX = 0.0 ! ! A35 A(14,19,20) 171.6792 -DE/DX = 0.0 ! ! A36 A(7,20,18) 107.1297 -DE/DX = 0.0 ! ! A37 A(7,20,19) 88.4816 -DE/DX = 0.0 ! ! A38 A(18,20,19) 104.5453 -DE/DX = 0.0 ! ! A39 A(8,22,23) 171.666 -DE/DX = 0.0 ! ! A40 A(9,23,21) 102.7534 -DE/DX = 0.0 ! ! A41 A(9,23,22) 88.9111 -DE/DX = 0.0 ! ! A42 A(21,23,22) 104.4366 -DE/DX = 0.0 ! ! A43 A(5,25,26) 171.714 -DE/DX = 0.0 ! ! A44 A(13,26,24) 102.6144 -DE/DX = 0.0 ! ! A45 A(13,26,25) 88.8428 -DE/DX = 0.0 ! ! A46 A(24,26,25) 104.4191 -DE/DX = 0.0 ! ! D1 D(1,2,4,5) -171.5445 -DE/DX = 0.0 ! ! D2 D(6,2,4,5) 8.3868 -DE/DX = 0.0 ! ! D3 D(10,2,4,5) 81.9586 -DE/DX = 0.0 ! ! D4 D(12,2,4,5) -65.1677 -DE/DX = 0.0 ! ! D5 D(1,2,6,8) -171.0038 -DE/DX = 0.0 ! ! D6 D(4,2,6,8) 9.0649 -DE/DX = 0.0 ! ! D7 D(10,2,6,8) -64.5683 -DE/DX = 0.0 ! ! D8 D(12,2,6,8) 82.5428 -DE/DX = 0.0 ! ! D9 D(1,2,10,11) -167.5226 -DE/DX = 0.0 ! ! D10 D(4,2,10,11) -60.1705 -DE/DX = 0.0 ! ! D11 D(6,2,10,11) 85.1596 -DE/DX = 0.0 ! ! D12 D(12,2,10,11) 12.4205 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -167.3215 -DE/DX = 0.0 ! ! D14 D(4,2,12,14) 85.3995 -DE/DX = 0.0 ! ! D15 D(6,2,12,14) -59.9465 -DE/DX = 0.0 ! ! D16 D(10,2,12,14) 12.7353 -DE/DX = 0.0 ! ! D17 D(17,3,5,4) -10.4357 -DE/DX = 0.0 ! ! D18 D(17,3,5,25) -126.4796 -DE/DX = 0.0 ! ! D19 D(5,3,17,15) 11.0729 -DE/DX = 0.0 ! ! D20 D(5,3,17,16) -93.6801 -DE/DX = 0.0 ! ! D21 D(2,4,5,3) -74.5779 -DE/DX = 0.0 ! ! D22 D(2,4,5,25) 49.9065 -DE/DX = 0.0 ! ! D23 D(3,5,25,26) 124.2341 -DE/DX = 0.0 ! ! D24 D(4,5,25,26) 8.3384 -DE/DX = 0.0 ! ! D25 D(2,6,8,7) -74.9889 -DE/DX = 0.0 ! ! D26 D(2,6,8,22) 49.3985 -DE/DX = 0.0 ! ! D27 D(20,7,8,6) -11.1967 -DE/DX = 0.0 ! ! D28 D(20,7,8,22) -127.2437 -DE/DX = 0.0 ! ! D29 D(8,7,20,18) -93.1385 -DE/DX = 0.0 ! ! D30 D(8,7,20,19) 11.6188 -DE/DX = 0.0 ! ! D31 D(6,8,22,23) 8.4849 -DE/DX = 0.0 ! ! D32 D(7,8,22,23) 124.3928 -DE/DX = 0.0 ! ! D33 D(23,9,11,10) 14.91 -DE/DX = 0.0 ! ! D34 D(23,9,11,15) -102.7909 -DE/DX = 0.0 ! ! D35 D(11,9,23,21) 80.3187 -DE/DX = 0.0 ! ! D36 D(11,9,23,22) -24.2393 -DE/DX = 0.0 ! ! D37 D(2,10,11,9) -74.093 -DE/DX = 0.0 ! ! D38 D(2,10,11,15) 51.9911 -DE/DX = 0.0 ! ! D39 D(9,11,15,17) 150.0286 -DE/DX = 0.0 ! ! D40 D(10,11,15,17) 32.8833 -DE/DX = 0.0 ! ! D41 D(2,12,14,13) -74.3075 -DE/DX = 0.0 ! ! D42 D(2,12,14,19) 51.8192 -DE/DX = 0.0 ! ! D43 D(26,13,14,12) 15.4094 -DE/DX = 0.0 ! ! D44 D(26,13,14,19) -102.3913 -DE/DX = 0.0 ! ! D45 D(14,13,26,24) 79.6897 -DE/DX = 0.0 ! ! D46 D(14,13,26,25) -24.8295 -DE/DX = 0.0 ! ! D47 D(12,14,19,20) 31.5385 -DE/DX = 0.0 ! ! D48 D(13,14,19,20) 148.7454 -DE/DX = 0.0 ! ! D49 D(11,15,17,3) -30.4669 -DE/DX = 0.0 ! ! D50 D(11,15,17,16) 76.8372 -DE/DX = 0.0 ! ! D51 D(14,19,20,7) -29.1683 -DE/DX = 0.0 ! ! D52 D(14,19,20,18) 78.1403 -DE/DX = 0.0 ! ! D53 D(8,22,23,9) 3.7459 -DE/DX = 0.0 ! ! D54 D(8,22,23,21) -99.1453 -DE/DX = 0.0 ! ! D55 D(5,25,26,13) 3.9965 -DE/DX = 0.0 ! ! D56 D(5,25,26,24) -98.7327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.091237 -0.050744 0.049336 2 8 0 0.074221 -0.009646 1.009578 3 1 0 2.808345 -0.010532 2.431066 4 1 0 1.595754 -0.514991 1.587761 5 8 0 2.452901 -0.809935 2.007728 6 1 0 -1.465471 0.539477 1.488757 7 1 0 -2.707708 0.108464 2.330469 8 8 0 -2.336669 0.868019 1.851147 9 1 0 0.140673 2.791793 2.278886 10 1 0 0.591129 1.542105 1.456104 11 8 0 0.902653 2.429882 1.795465 12 1 0 -0.459574 -1.518710 1.567218 13 1 0 -0.040257 -2.693390 2.508485 14 8 0 -0.784101 -2.375054 1.969404 15 1 0 2.327212 2.123135 2.646839 16 1 0 3.862584 2.196451 2.468270 17 8 0 3.190446 1.835426 3.051904 18 1 0 -3.768742 -2.091483 2.519433 19 1 0 -2.239854 -2.001649 2.741080 20 8 0 -3.115192 -1.682346 3.092315 21 1 0 -1.379870 2.734309 4.120099 22 1 0 -1.941391 2.257584 2.761511 23 8 0 -1.578789 3.052769 3.235525 24 1 0 1.408810 -2.472606 4.392241 25 1 0 2.022398 -2.116012 3.019608 26 8 0 1.641993 -2.867544 3.547770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961271 0.000000 3 H 3.613437 3.081568 0.000000 4 H 2.201329 1.704328 1.560775 0.000000 5 O 3.160558 2.700905 0.971906 0.999032 0.000000 6 H 2.200826 1.703467 4.410891 3.239260 4.176588 7 H 3.614278 3.081855 5.518253 4.411360 5.251619 8 O 3.159965 2.700171 5.251602 4.176846 5.077404 9 H 3.612942 3.076300 3.872036 3.678279 4.288633 10 H 2.183130 1.695438 2.877026 2.293088 3.050013 11 O 3.140202 2.693551 3.160898 3.032460 3.597881 12 H 2.182266 1.695044 3.701368 2.287411 3.029673 13 H 3.612241 3.076087 3.913853 2.875706 3.164489 14 O 3.139315 2.693165 4.325478 3.044535 3.595726 15 H 4.058615 3.507898 2.197858 2.935368 3.004523 16 H 5.012402 4.620210 2.446135 3.642215 3.352262 17 O 4.709368 4.157673 1.984692 3.195500 2.938063 18 H 5.016516 4.624075 6.899002 5.668435 6.372837 19 H 4.060235 3.510145 5.435528 4.272258 4.896932 20 O 4.712010 4.160297 6.190355 5.081281 5.739433 21 H 5.147017 4.395340 5.284707 5.081833 5.631511 22 H 4.100714 3.503184 5.273854 4.645026 5.411809 23 O 4.751061 4.131062 5.410907 5.051907 5.716861 24 H 5.144146 4.392006 3.444809 3.425246 3.088770 25 H 4.100881 3.503197 2.323174 2.189858 1.707357 26 O 4.751657 4.131333 3.281756 3.062398 2.695005 6 7 8 9 10 6 H 0.000000 7 H 1.561218 0.000000 8 O 0.999126 0.971773 0.000000 9 H 2.876965 3.913590 3.165611 0.000000 10 H 2.288216 3.701643 3.030256 1.562562 0.000000 11 O 3.045605 4.325496 3.596627 0.972260 1.000181 12 H 2.292187 2.878255 3.049685 4.409899 3.238041 13 H 3.677297 3.872643 4.288267 5.492967 4.409713 14 O 3.031465 3.162039 3.597496 5.258069 4.183165 15 H 4.270079 5.432256 4.894919 2.315912 2.183903 16 H 5.665084 6.895463 6.369954 3.773979 3.486412 17 O 5.079417 6.187979 5.738179 3.288360 3.064159 18 H 3.645449 2.449748 3.355009 6.260014 5.774262 19 H 2.936887 2.200014 3.006051 5.371929 4.714214 20 O 3.198355 1.988329 2.941251 5.592874 5.177942 21 H 3.427620 3.443979 3.089766 2.388602 3.521797 22 H 2.190501 2.322016 1.707601 2.203020 2.937628 23 O 3.062789 3.280627 2.695185 1.984897 3.187003 24 H 5.075860 5.278119 5.625438 5.812774 5.040576 25 H 4.643313 5.272296 5.410287 5.308117 4.227871 26 O 5.050115 5.409098 5.715130 5.991004 4.992433 11 12 13 14 15 11 O 0.000000 12 H 4.183198 0.000000 13 H 5.257889 1.562588 0.000000 14 O 5.095371 1.000198 0.972239 0.000000 15 H 1.687692 4.711135 5.368702 5.511160 0.000000 16 H 3.044396 5.770213 6.256542 6.537522 1.547458 17 O 2.676942 5.174666 5.589536 5.890413 0.996006 18 H 6.541315 3.490755 3.776773 3.048119 7.412145 19 H 5.514346 2.186453 2.317506 1.689418 6.154739 20 O 5.893668 3.066758 3.289118 2.678575 6.655816 21 H 3.272081 5.045029 5.818228 5.575484 4.035652 22 H 3.008574 4.228773 5.309471 4.840258 4.272260 23 O 2.935867 4.993427 5.992830 5.629907 4.058031 24 H 5.570802 3.518740 2.386855 3.269329 5.001072 25 H 4.839164 2.937071 2.202080 3.007734 4.266407 26 O 5.628492 3.187243 1.985046 2.935935 5.117429 16 17 18 19 20 16 H 0.000000 17 O 0.960592 0.000000 18 H 8.753635 8.008398 0.000000 19 H 7.412032 6.656419 1.547480 0.000000 20 O 8.007737 7.220625 0.960580 0.995759 0.000000 21 H 5.522785 4.778788 5.617571 5.007051 4.855360 22 H 5.811700 5.157354 4.723579 4.269726 4.124353 23 O 5.561520 4.925571 5.636666 5.121388 4.980196 24 H 5.614513 4.850759 5.519032 4.032479 4.772936 25 H 4.720973 4.120587 5.812751 4.272874 5.156373 26 O 5.633861 4.976094 5.561996 4.058234 4.923712 21 22 23 24 25 21 H 0.000000 22 H 1.545424 0.000000 23 O 0.960967 0.994227 0.000000 24 H 5.912931 6.021447 6.386979 0.000000 25 H 6.025954 5.908179 6.303290 1.545242 0.000000 26 O 6.390616 6.302840 6.746928 0.960980 0.994215 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000690 0.000486 2.344768 2 8 0 -0.000536 0.000478 1.383497 3 1 0 -2.287586 -1.543349 0.011614 4 1 0 -1.001978 -1.273029 0.854322 5 8 0 -1.559791 -2.003364 0.462504 6 1 0 1.001388 1.272424 0.854249 7 1 0 2.286368 1.543730 0.010080 8 8 0 1.559423 2.002948 0.462863 9 1 0 -1.561114 2.259896 -0.003315 10 1 0 -1.270894 1.004090 0.880044 11 8 0 -2.010261 1.565909 0.508483 12 1 0 1.269377 -1.003877 0.881734 13 1 0 1.560044 -2.260176 -0.000824 14 8 0 2.008911 -1.566032 0.510969 15 1 0 -3.035273 0.499212 -0.303804 16 1 0 -4.367727 -0.261251 -0.101589 17 8 0 -3.602245 -0.227657 -0.680938 18 1 0 4.370320 0.260917 -0.103064 19 1 0 3.037749 -0.500392 -0.301458 20 8 0 3.604170 0.225118 -0.681378 21 1 0 -0.235716 2.949922 -1.866808 22 1 0 0.482989 2.914970 -0.499118 23 8 0 -0.248118 3.365262 -1.000324 24 1 0 0.237746 -2.944023 -1.866557 25 1 0 -0.482731 -2.913749 -0.499893 26 8 0 0.248163 -3.363388 -1.001972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6874247 0.6226479 0.3803102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.00390 -19.00385 -19.00154 -19.00142 -18.98051 Alpha occ. eigenvalues -- -18.98037 -18.97981 -18.97972 -18.93737 -0.88836 Alpha occ. eigenvalues -- -0.88627 -0.88411 -0.88226 -0.85806 -0.85681 Alpha occ. eigenvalues -- -0.85606 -0.85561 -0.78286 -0.40833 -0.40649 Alpha occ. eigenvalues -- -0.40396 -0.40203 -0.38376 -0.38243 -0.38174 Alpha occ. eigenvalues -- -0.37232 -0.30065 -0.29020 -0.28280 -0.28101 Alpha occ. eigenvalues -- -0.27180 -0.25400 -0.24967 -0.24672 -0.23301 Alpha occ. eigenvalues -- -0.19439 -0.19374 -0.19148 -0.19138 -0.17792 Alpha occ. eigenvalues -- -0.17671 -0.17434 -0.17403 -0.13913 -0.13887 Alpha virt. eigenvalues -- 0.07498 0.08202 0.09300 0.09538 0.10513 Alpha virt. eigenvalues -- 0.12193 0.12307 0.12930 0.12942 0.13533 Alpha virt. eigenvalues -- 0.14008 0.14138 0.14801 0.15029 0.15295 Alpha virt. eigenvalues -- 0.15645 0.16293 0.18027 0.18044 0.18503 Alpha virt. eigenvalues -- 0.19080 0.19558 0.20741 0.22171 0.22661 Alpha virt. eigenvalues -- 0.22905 0.23020 0.23442 0.23629 0.23795 Alpha virt. eigenvalues -- 0.24162 0.24363 0.25225 0.25268 0.25343 Alpha virt. eigenvalues -- 0.26206 0.26210 0.26672 0.27235 0.27578 Alpha virt. eigenvalues -- 0.27809 0.28339 0.28730 0.29199 0.29224 Alpha virt. eigenvalues -- 0.29693 0.29780 0.30497 0.30765 0.31185 Alpha virt. eigenvalues -- 0.32539 0.32644 0.33101 0.33739 0.34330 Alpha virt. eigenvalues -- 0.34635 0.36148 0.36717 0.36765 0.36942 Alpha virt. eigenvalues -- 0.37434 0.37691 0.38416 0.38430 0.38628 Alpha virt. eigenvalues -- 0.39913 0.41125 0.41443 0.41772 0.41894 Alpha virt. eigenvalues -- 0.42147 0.42499 0.42705 0.42946 0.43079 Alpha virt. eigenvalues -- 0.43380 0.44157 0.44399 0.45455 0.45840 Alpha virt. eigenvalues -- 0.46261 0.46366 0.47034 0.47227 0.47432 Alpha virt. eigenvalues -- 0.48351 0.48807 0.49212 0.49220 0.49643 Alpha virt. eigenvalues -- 0.50155 0.50480 0.50839 0.51209 0.51781 Alpha virt. eigenvalues -- 0.51957 0.52535 0.52740 0.52866 0.53772 Alpha virt. eigenvalues -- 0.53810 0.54680 0.54696 0.55576 0.55659 Alpha virt. eigenvalues -- 0.57897 0.57965 0.58918 0.59400 0.59714 Alpha virt. eigenvalues -- 0.60528 0.60800 0.61797 0.62050 0.62131 Alpha virt. eigenvalues -- 0.62590 0.63159 0.63446 0.65097 0.65304 Alpha virt. eigenvalues -- 0.65788 0.67969 0.69474 0.69992 0.71544 Alpha virt. eigenvalues -- 0.71580 0.72385 0.72745 0.73896 0.74070 Alpha virt. eigenvalues -- 0.74578 0.75153 0.75716 0.76069 0.76532 Alpha virt. eigenvalues -- 0.77065 0.77508 0.77810 0.78314 0.78917 Alpha virt. eigenvalues -- 0.79619 0.80262 0.80558 0.81130 0.81176 Alpha virt. eigenvalues -- 0.82506 0.82883 0.83894 0.84514 0.84576 Alpha virt. eigenvalues -- 0.85555 0.85729 0.86824 0.87462 0.88182 Alpha virt. eigenvalues -- 0.89595 0.89915 0.90021 0.91285 0.91390 Alpha virt. eigenvalues -- 0.92008 0.92390 0.92601 0.92634 0.93031 Alpha virt. eigenvalues -- 0.93936 0.94766 0.95188 0.95560 0.95806 Alpha virt. eigenvalues -- 0.96107 0.96236 0.96931 0.97023 0.97499 Alpha virt. eigenvalues -- 0.97822 0.98261 0.99180 0.99476 0.99875 Alpha virt. eigenvalues -- 1.00134 1.00515 1.01693 1.01955 1.02169 Alpha virt. eigenvalues -- 1.02188 1.02316 1.02548 1.02851 1.03169 Alpha virt. eigenvalues -- 1.04037 1.04169 1.04424 1.06371 1.06446 Alpha virt. eigenvalues -- 1.07297 1.07338 1.08094 1.08921 1.09603 Alpha virt. eigenvalues -- 1.10215 1.10764 1.10965 1.12413 1.12766 Alpha virt. eigenvalues -- 1.12789 1.13800 1.14743 1.15429 1.15495 Alpha virt. eigenvalues -- 1.16564 1.17269 1.17580 1.18025 1.19265 Alpha virt. eigenvalues -- 1.19341 1.20171 1.20819 1.20993 1.21531 Alpha virt. eigenvalues -- 1.21942 1.22914 1.23174 1.23822 1.24588 Alpha virt. eigenvalues -- 1.24638 1.25093 1.25266 1.25426 1.26341 Alpha virt. eigenvalues -- 1.28437 1.28739 1.29596 1.29712 1.29889 Alpha virt. eigenvalues -- 1.31051 1.31300 1.31329 1.32926 1.33311 Alpha virt. eigenvalues -- 1.33836 1.35084 1.35276 1.36118 1.36949 Alpha virt. eigenvalues -- 1.36973 1.38376 1.38460 1.38616 1.38701 Alpha virt. eigenvalues -- 1.38924 1.39620 1.41286 1.41628 1.43178 Alpha virt. eigenvalues -- 1.44225 1.44247 1.44535 1.45370 1.45655 Alpha virt. eigenvalues -- 1.46651 1.47360 1.48764 1.48897 1.49452 Alpha virt. eigenvalues -- 1.49900 1.50180 1.50409 1.52271 1.52684 Alpha virt. eigenvalues -- 1.55010 1.55627 1.55716 1.56666 1.56792 Alpha virt. eigenvalues -- 1.57274 1.58258 1.59317 1.60446 1.61324 Alpha virt. eigenvalues -- 1.61527 1.62864 1.64908 1.65036 1.65358 Alpha virt. eigenvalues -- 1.66106 1.66296 1.67221 1.67710 1.68416 Alpha virt. eigenvalues -- 1.68478 1.69501 1.69807 1.71650 1.71676 Alpha virt. eigenvalues -- 1.72985 1.73003 1.74154 1.74332 1.74948 Alpha virt. eigenvalues -- 1.76132 1.76872 1.77894 1.78950 1.79520 Alpha virt. eigenvalues -- 1.79642 1.81343 1.81608 1.82208 1.82475 Alpha virt. eigenvalues -- 1.83730 1.84815 1.85843 1.86325 1.86728 Alpha virt. eigenvalues -- 1.88118 1.88940 1.90978 1.93617 1.93972 Alpha virt. eigenvalues -- 1.94342 1.94773 1.96727 1.97085 1.99013 Alpha virt. eigenvalues -- 1.99739 2.00252 2.01779 2.03536 2.04268 Alpha virt. eigenvalues -- 2.05641 2.05888 2.07346 2.09733 2.11266 Alpha virt. eigenvalues -- 2.11315 2.12986 2.14024 2.14493 2.16499 Alpha virt. eigenvalues -- 2.16870 2.19302 2.19514 2.22747 2.25265 Alpha virt. eigenvalues -- 2.27497 2.27549 2.28778 2.29595 2.30265 Alpha virt. eigenvalues -- 2.32174 2.32668 2.33362 2.33468 2.35561 Alpha virt. eigenvalues -- 2.36395 2.36579 2.37099 2.37337 2.38224 Alpha virt. eigenvalues -- 2.38270 2.39815 2.40727 2.41094 2.41314 Alpha virt. eigenvalues -- 2.42124 2.43326 2.43500 2.43770 2.45266 Alpha virt. eigenvalues -- 2.45446 2.47105 2.48148 2.48602 2.50134 Alpha virt. eigenvalues -- 2.52517 2.52570 2.52992 2.53446 2.53931 Alpha virt. eigenvalues -- 2.54949 2.55132 2.55593 2.56206 2.57440 Alpha virt. eigenvalues -- 2.58387 2.58639 2.59438 2.59523 2.60454 Alpha virt. eigenvalues -- 2.60741 2.61201 2.62413 2.62798 2.64284 Alpha virt. eigenvalues -- 2.64385 2.66199 2.66621 2.67488 2.68578 Alpha virt. eigenvalues -- 2.68628 2.68998 2.70308 2.70803 2.72339 Alpha virt. eigenvalues -- 2.73229 2.74285 2.74885 2.74905 2.76049 Alpha virt. eigenvalues -- 2.76415 2.77421 2.79161 2.79738 2.80348 Alpha virt. eigenvalues -- 2.80736 2.81924 2.82648 2.83319 2.83555 Alpha virt. eigenvalues -- 2.84144 2.86110 2.86364 2.87327 2.87505 Alpha virt. eigenvalues -- 2.89270 2.89630 2.90529 2.90568 2.92361 Alpha virt. eigenvalues -- 2.94710 2.94902 2.96058 2.96296 2.97543 Alpha virt. eigenvalues -- 2.98342 2.99154 3.00369 3.00792 3.02817 Alpha virt. eigenvalues -- 3.03766 3.04422 3.06521 3.07589 3.08209 Alpha virt. eigenvalues -- 3.10034 3.11145 3.12446 3.13066 3.14204 Alpha virt. eigenvalues -- 3.20826 3.21628 3.22944 3.23516 3.24216 Alpha virt. eigenvalues -- 3.26046 3.26533 3.27615 3.31860 3.36984 Alpha virt. eigenvalues -- 3.39153 3.46144 3.52996 3.74475 3.74962 Alpha virt. eigenvalues -- 3.77069 3.78652 3.86914 3.88244 3.88583 Alpha virt. eigenvalues -- 3.89839 3.91456 3.92346 3.92622 3.94844 Alpha virt. eigenvalues -- 3.97201 3.97292 3.97732 3.97908 4.01717 Alpha virt. eigenvalues -- 4.03339 4.03497 4.04230 4.05723 4.06830 Alpha virt. eigenvalues -- 4.07328 4.08627 4.10286 4.11501 4.12163 Alpha virt. eigenvalues -- 4.12422 4.13536 4.14897 4.15039 4.16132 Alpha virt. eigenvalues -- 4.16519 4.17850 4.18509 4.18997 4.19079 Alpha virt. eigenvalues -- 4.20273 4.20380 4.21780 4.21842 4.22636 Alpha virt. eigenvalues -- 4.23112 4.23787 4.24992 4.25920 4.26091 Alpha virt. eigenvalues -- 4.27884 4.28009 4.28757 4.29108 4.31616 Alpha virt. eigenvalues -- 4.31675 4.32074 4.32693 4.34431 4.34628 Alpha virt. eigenvalues -- 4.36336 4.38622 4.39348 4.39693 4.39862 Alpha virt. eigenvalues -- 4.41515 4.42542 4.44734 4.45157 4.45697 Alpha virt. eigenvalues -- 4.45904 4.46645 4.47807 4.48744 4.49513 Alpha virt. eigenvalues -- 4.50105 4.51091 4.52031 4.52221 4.52562 Alpha virt. eigenvalues -- 4.53935 4.56145 4.57299 4.57565 4.58854 Alpha virt. eigenvalues -- 4.59297 4.59948 4.61938 4.62341 4.65012 Alpha virt. eigenvalues -- 4.65084 4.66262 4.67402 4.68456 4.69108 Alpha virt. eigenvalues -- 4.70890 4.72440 4.72950 4.73650 4.76264 Alpha virt. eigenvalues -- 4.77949 4.83214 4.83816 4.84424 4.86724 Alpha virt. eigenvalues -- 4.88167 4.89587 4.91379 4.92946 4.94226 Alpha virt. eigenvalues -- 4.94747 4.96206 4.97940 4.99553 5.00847 Alpha virt. eigenvalues -- 5.01088 5.02794 5.03728 5.04831 5.05012 Alpha virt. eigenvalues -- 5.05278 5.07339 5.07788 5.09220 5.09664 Alpha virt. eigenvalues -- 5.11641 5.13473 5.14105 5.15019 5.17354 Alpha virt. eigenvalues -- 5.18096 5.19163 5.19199 5.19425 5.21107 Alpha virt. eigenvalues -- 5.21401 5.22657 5.23980 5.24304 5.25315 Alpha virt. eigenvalues -- 5.27623 5.29282 5.30768 5.31900 5.34818 Alpha virt. eigenvalues -- 5.36098 5.37216 5.38960 5.40868 5.42557 Alpha virt. eigenvalues -- 5.47259 5.48537 5.51591 5.52300 5.53326 Alpha virt. eigenvalues -- 5.55647 5.56233 5.57469 5.62379 5.65572 Alpha virt. eigenvalues -- 5.74149 5.76215 5.79417 5.81107 5.88170 Alpha virt. eigenvalues -- 5.89863 6.02989 6.03169 6.04689 6.04761 Alpha virt. eigenvalues -- 6.12256 6.19300 6.21311 6.22215 6.25742 Alpha virt. eigenvalues -- 6.26940 6.27244 6.28351 6.33997 6.35260 Alpha virt. eigenvalues -- 6.35723 6.36722 6.47056 6.49467 6.49861 Alpha virt. eigenvalues -- 6.49934 6.51015 6.61801 6.62009 6.64105 Alpha virt. eigenvalues -- 6.64600 6.66441 6.69924 6.71842 6.71961 Alpha virt. eigenvalues -- 6.72911 6.74386 6.74885 6.77785 6.78631 Alpha virt. eigenvalues -- 6.82838 6.84056 6.88919 6.90106 6.90522 Alpha virt. eigenvalues -- 6.91339 6.92274 6.94025 6.94228 6.95749 Alpha virt. eigenvalues -- 6.96497 6.96906 6.97065 6.97501 6.99645 Alpha virt. eigenvalues -- 6.99930 7.00695 7.01809 7.02880 7.03264 Alpha virt. eigenvalues -- 7.03915 7.05393 7.05946 7.07684 7.08278 Alpha virt. eigenvalues -- 7.09640 7.11266 7.11385 7.14093 7.14258 Alpha virt. eigenvalues -- 7.16022 7.17927 7.18512 7.19162 7.19586 Alpha virt. eigenvalues -- 7.21243 7.22423 7.23080 7.23474 7.23856 Alpha virt. eigenvalues -- 7.24139 7.24775 7.25531 7.26406 7.28116 Alpha virt. eigenvalues -- 7.29526 7.30004 7.31701 7.33990 7.36553 Alpha virt. eigenvalues -- 7.37690 7.38750 7.40126 7.41912 7.43214 Alpha virt. eigenvalues -- 7.43374 7.45501 7.50705 7.52228 7.53374 Alpha virt. eigenvalues -- 7.55673 7.61359 7.64777 7.66797 7.68734 Alpha virt. eigenvalues -- 7.68870 7.70648 7.71071 7.72638 7.73999 Alpha virt. eigenvalues -- 7.74304 7.78289 7.78926 7.79032 7.81575 Alpha virt. eigenvalues -- 7.82833 7.83343 7.86985 7.90868 7.96350 Alpha virt. eigenvalues -- 7.96419 7.97749 8.31941 8.62254 8.62429 Alpha virt. eigenvalues -- 8.64411 8.65221 8.66979 8.68348 8.70864 Alpha virt. eigenvalues -- 8.82563 15.43258 15.89870 15.96259 16.18635 Alpha virt. eigenvalues -- 16.77640 16.81702 17.06768 17.19897 18.20459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.734435 0.238421 -0.002837 -0.001190 -0.002048 -0.001155 2 O 0.238421 8.539831 0.011638 0.064249 -0.083613 0.064440 3 H -0.002837 0.011638 0.505890 0.048685 0.216456 0.000678 4 H -0.001190 0.064249 0.048685 0.459318 0.097700 0.002706 5 O -0.002048 -0.083613 0.216456 0.097700 8.483123 -0.000854 6 H -0.001155 0.064440 0.000678 0.002706 -0.000854 0.459233 7 H -0.002837 0.011687 -0.000201 0.000684 -0.000391 0.048718 8 O -0.002007 -0.083766 -0.000387 -0.000867 -0.002133 0.097686 9 H -0.002049 0.010427 0.001001 -0.004378 0.000189 -0.000806 10 H -0.003597 0.075619 0.000406 -0.011871 -0.001871 -0.011329 11 O -0.004155 -0.083200 -0.004411 0.006997 0.002407 -0.001608 12 H -0.003551 0.075552 -0.002423 -0.011329 0.001805 -0.011913 13 H -0.002058 0.010381 0.000511 -0.000815 -0.004262 -0.004371 14 O -0.004186 -0.083085 0.000113 -0.001604 0.009472 0.007003 15 H -0.000044 0.002026 0.003392 0.000087 -0.000073 -0.000359 16 H 0.000236 -0.000438 0.001054 -0.000686 0.002118 -0.000103 17 O 0.000481 0.004967 -0.029013 0.002608 -0.033350 0.000077 18 H 0.000235 -0.000425 -0.000038 -0.000102 0.000043 -0.000688 19 H -0.000040 0.001938 -0.000099 -0.000353 -0.000264 0.000067 20 O 0.000476 0.004910 -0.000102 0.000077 -0.000045 0.002615 21 H 0.000029 -0.000218 -0.000017 -0.000159 -0.000158 -0.002844 22 H 0.000406 0.006486 0.000046 -0.000644 0.000177 0.003989 23 O 0.000742 0.009355 -0.000043 -0.001553 -0.000200 0.006115 24 H 0.000029 -0.000228 0.001672 -0.002835 0.010539 -0.000159 25 H 0.000408 0.006523 0.008439 0.004104 -0.008132 -0.000639 26 O 0.000743 0.009309 -0.002751 0.006098 -0.112935 -0.001557 7 8 9 10 11 12 1 H -0.002837 -0.002007 -0.002049 -0.003597 -0.004155 -0.003551 2 O 0.011687 -0.083766 0.010427 0.075619 -0.083200 0.075552 3 H -0.000201 -0.000387 0.001001 0.000406 -0.004411 -0.002423 4 H 0.000684 -0.000867 -0.004378 -0.011871 0.006997 -0.011329 5 O -0.000391 -0.002133 0.000189 -0.001871 0.002407 0.001805 6 H 0.048718 0.097686 -0.000806 -0.011329 -0.001608 -0.011913 7 H 0.506351 0.216699 0.000508 -0.002431 0.000130 0.000433 8 O 0.216699 8.481419 -0.004259 0.001802 0.009486 -0.001937 9 H 0.000508 -0.004259 0.500255 0.041157 0.229119 0.001171 10 H -0.002431 0.001802 0.041157 0.459926 0.112086 0.001025 11 O 0.000130 0.009486 0.229119 0.112086 8.432102 -0.000966 12 H 0.000433 -0.001937 0.001171 0.001025 -0.000966 0.460183 13 H 0.001015 0.000163 -0.000227 0.001166 -0.000312 0.041161 14 O -0.004466 0.002351 -0.000314 -0.000949 -0.002297 0.112067 15 H -0.000100 -0.000265 0.004663 0.008316 0.003923 -0.000062 16 H -0.000037 0.000042 -0.001972 -0.000541 0.008091 -0.000037 17 O -0.000104 -0.000043 0.002241 0.003583 -0.102147 -0.001199 18 H 0.000966 0.002107 -0.000025 -0.000036 -0.000042 -0.000526 19 H 0.003274 -0.000044 -0.000102 -0.000068 0.000336 0.008162 20 O -0.029207 -0.032595 0.000001 -0.001190 -0.000180 0.003534 21 H 0.001699 0.010409 0.002525 -0.000505 0.003620 -0.000115 22 H 0.008422 -0.007898 0.004507 0.002093 0.000785 -0.000719 23 O -0.002891 -0.112689 -0.027405 0.005371 -0.053846 -0.000653 24 H -0.000017 -0.000160 0.000112 -0.000118 -0.000043 -0.000486 25 H 0.000045 0.000178 -0.000040 -0.000725 0.000452 0.002107 26 O -0.000043 -0.000208 0.000005 -0.000648 0.000076 0.005403 13 14 15 16 17 18 1 H -0.002058 -0.004186 -0.000044 0.000236 0.000481 0.000235 2 O 0.010381 -0.083085 0.002026 -0.000438 0.004967 -0.000425 3 H 0.000511 0.000113 0.003392 0.001054 -0.029013 -0.000038 4 H -0.000815 -0.001604 0.000087 -0.000686 0.002608 -0.000102 5 O -0.004262 0.009472 -0.000073 0.002118 -0.033350 0.000043 6 H -0.004371 0.007003 -0.000359 -0.000103 0.000077 -0.000688 7 H 0.001015 -0.004466 -0.000100 -0.000037 -0.000104 0.000966 8 O 0.000163 0.002351 -0.000265 0.000042 -0.000043 0.002107 9 H -0.000227 -0.000314 0.004663 -0.001972 0.002241 -0.000025 10 H 0.001166 -0.000949 0.008316 -0.000541 0.003583 -0.000036 11 O -0.000312 -0.002297 0.003923 0.008091 -0.102147 -0.000042 12 H 0.041161 0.112067 -0.000062 -0.000037 -0.001199 -0.000526 13 H 0.499684 0.229406 -0.000099 -0.000026 0.000002 -0.001972 14 O 0.229406 8.433036 0.000336 -0.000042 -0.000182 0.007832 15 H -0.000099 0.000336 0.503718 0.044375 0.111601 0.000002 16 H -0.000026 -0.000042 0.044375 0.604147 0.239916 0.000003 17 O 0.000002 -0.000182 0.111601 0.239916 8.294033 -0.000006 18 H -0.001972 0.007832 0.000002 0.000003 -0.000006 0.604048 19 H 0.004520 0.004263 0.000099 0.000003 0.000124 0.044012 20 O 0.002337 -0.101784 0.000124 -0.000006 -0.000012 0.240575 21 H 0.000111 -0.000043 0.000183 0.000016 0.000581 -0.000057 22 H -0.000042 0.000462 0.000464 0.000199 -0.000052 0.000283 23 O 0.000005 0.000074 0.001911 0.000410 0.000234 -0.000006 24 H 0.002566 0.003611 -0.000236 -0.000056 -0.000506 0.000016 25 H 0.004515 0.000759 -0.000167 0.000284 0.000553 0.000199 26 O -0.027567 -0.053711 -0.000528 -0.000008 0.000355 0.000408 19 20 21 22 23 24 1 H -0.000040 0.000476 0.000029 0.000406 0.000742 0.000029 2 O 0.001938 0.004910 -0.000218 0.006486 0.009355 -0.000228 3 H -0.000099 -0.000102 -0.000017 0.000046 -0.000043 0.001672 4 H -0.000353 0.000077 -0.000159 -0.000644 -0.001553 -0.002835 5 O -0.000264 -0.000045 -0.000158 0.000177 -0.000200 0.010539 6 H 0.000067 0.002615 -0.002844 0.003989 0.006115 -0.000159 7 H 0.003274 -0.029207 0.001699 0.008422 -0.002891 -0.000017 8 O -0.000044 -0.032595 0.010409 -0.007898 -0.112689 -0.000160 9 H -0.000102 0.000001 0.002525 0.004507 -0.027405 0.000112 10 H -0.000068 -0.001190 -0.000505 0.002093 0.005371 -0.000118 11 O 0.000336 -0.000180 0.003620 0.000785 -0.053846 -0.000043 12 H 0.008162 0.003534 -0.000115 -0.000719 -0.000653 -0.000486 13 H 0.004520 0.002337 0.000111 -0.000042 0.000005 0.002566 14 O 0.004263 -0.101784 -0.000043 0.000462 0.000074 0.003611 15 H 0.000099 0.000124 0.000183 0.000464 0.001911 -0.000236 16 H 0.000003 -0.000006 0.000016 0.000199 0.000410 -0.000056 17 O 0.000124 -0.000012 0.000581 -0.000052 0.000234 -0.000506 18 H 0.044012 0.240575 -0.000057 0.000283 -0.000006 0.000016 19 H 0.503600 0.111653 -0.000233 -0.000158 -0.000523 0.000190 20 O 0.111653 8.292584 -0.000501 0.000529 0.000356 0.000582 21 H -0.000233 -0.000501 0.597890 0.053069 0.199696 0.000026 22 H -0.000158 0.000529 0.053069 0.495414 0.138827 -0.000011 23 O -0.000523 0.000356 0.199696 0.138827 8.335137 0.000014 24 H 0.000190 0.000582 0.000026 -0.000011 0.000014 0.597725 25 H 0.000460 -0.000061 -0.000011 -0.000004 0.000115 0.053119 26 O 0.001925 0.000228 0.000014 0.000114 0.000100 0.199561 25 26 1 H 0.000408 0.000743 2 O 0.006523 0.009309 3 H 0.008439 -0.002751 4 H 0.004104 0.006098 5 O -0.008132 -0.112935 6 H -0.000639 -0.001557 7 H 0.000045 -0.000043 8 O 0.000178 -0.000208 9 H -0.000040 0.000005 10 H -0.000725 -0.000648 11 O 0.000452 0.000076 12 H 0.002107 0.005403 13 H 0.004515 -0.027567 14 O 0.000759 -0.053711 15 H -0.000167 -0.000528 16 H 0.000284 -0.000008 17 O 0.000553 0.000355 18 H 0.000199 0.000408 19 H 0.000460 0.001925 20 O -0.000061 0.000228 21 H -0.000011 0.000014 22 H -0.000004 0.000114 23 O 0.000115 0.000100 24 H 0.053119 0.199561 25 H 0.495411 0.138725 26 O 0.138725 8.335700 Mulliken atomic charges: 1 1 H 0.055113 2 O -0.812787 3 H 0.242340 4 H 0.345075 5 O -0.573700 6 H 0.345059 7 H 0.242095 8 O -0.573085 9 H 0.243698 10 H 0.323329 11 O -0.556399 12 H 0.323314 13 H 0.244211 14 O -0.558121 15 H 0.316715 16 H 0.103058 17 O -0.494743 18 H 0.103195 19 H 0.317260 20 O -0.494898 21 H 0.134993 22 H 0.293258 23 O -0.498651 24 H 0.135094 25 H 0.293385 26 O -0.498808 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.757673 3 H 0.000000 4 H 0.000000 5 O 0.013715 6 H 0.000000 7 H 0.000000 8 O 0.014070 9 H 0.000000 10 H 0.000000 11 O 0.010628 12 H 0.000000 13 H 0.000000 14 O 0.009403 15 H 0.000000 16 H 0.000000 17 O -0.074970 18 H 0.000000 19 H 0.000000 20 O -0.074443 21 H 0.000000 22 H 0.000000 23 O -0.070401 24 H 0.000000 25 H 0.000000 26 O -0.070329 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 3017.5654 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 0.0147 Z= -0.6744 Tot= 0.6746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6873 YY= -104.5883 ZZ= -63.8815 XY= 1.5007 XZ= -0.0136 YZ= -0.0414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3650 YY= -21.5359 ZZ= 19.1709 XY= 1.5007 XZ= -0.0136 YZ= -0.0414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0895 YYY= 0.0757 ZZZ= -5.9266 XYY= 0.0420 XXY= 0.0806 XXZ= 33.0668 XZZ= -0.0196 YZZ= 0.1094 YYZ= 0.2141 XYZ= 3.1300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1574.9743 YYYY= -2123.5343 ZZZZ= -274.5488 XXXY= 46.5822 XXXZ= -0.0470 YYYX= 9.2196 YYYZ= -0.5411 ZZZX= -0.0431 ZZZY= -0.1671 XXYY= -614.6277 XXZZ= -420.7660 YYZZ= -314.3139 XXYZ= -0.1080 YYXZ= -0.0505 ZZXY= -6.4088 N-N= 5.641444556876D+02 E-N=-2.766979159577D+03 KE= 6.837226442323D+02 Final structure in terms of initial Z-matrix: H O,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,2,B4,1,A3,4,D2,0 H,2,B5,1,A4,5,D3,0 H,2,B6,1,A5,5,D4,0 O,2,B7,1,A6,5,D5,0 H,8,B8,2,A7,1,D6,0 H,2,B9,1,A8,8,D7,0 O,2,B10,1,A9,8,D8,0 H,2,B11,1,A10,11,D9,0 H,5,B12,2,A11,1,D10,0 O,2,B13,1,A12,11,D11,0 H,11,B14,2,A13,1,D12,0 H,5,B15,2,A14,1,D13,0 O,5,B16,2,A15,1,D14,0 H,8,B17,2,A16,1,D15,0 H,14,B18,2,A17,1,D16,0 O,14,B19,2,A18,1,D17,0 H,11,B20,2,A19,1,D18,0 H,8,B21,2,A20,1,D19,0 O,8,B22,2,A21,1,D20,0 H,5,B23,2,A22,1,D21,0 H,5,B24,2,A23,1,D22,0 O,5,B25,2,A24,1,D23,0 Variables: B1=0.96127146 B2=3.08156841 B3=1.70432808 B4=2.70090483 B5=1.70346713 B6=3.08185487 B7=2.70017121 B8=3.1656111 B9=1.69543812 B10=2.69355088 B11=1.69504443 B12=3.16448932 B13=2.69316497 B14=1.68769155 B15=3.35226206 B16=2.93806276 B17=3.35500916 B18=1.68941834 B19=2.67857463 B20=3.27208051 B21=1.70760094 B22=2.69518453 B23=3.08877015 B24=1.70735718 B25=2.69500543 A1=116.42811476 A2=108.08336278 A3=109.932162 A4=108.10607596 A5=116.47206396 A6=109.94030316 A7=62.6713017 A8=107.2667312 A9=108.94925647 A10=107.22607055 A11=62.67574846 A12=108.91124329 A13=104.01514703 A14=98.93923581 A15=94.91271518 A16=99.00239785 A17=104.08057515 A18=101.51522693 A19=94.41615914 A20=102.94297371 A21=99.93321284 A22=98.45879699 A23=102.92193392 A24=99.92813596 D1=-17.79948885 D2=-0.29233428 D3=-179.66501429 D4=-161.90545787 D5=-179.97391152 D6=-111.32307063 D7=-89.60859768 D8=-90.00227646 D9=-179.5725993 D10=-111.27570895 D11=-179.97337389 D12=-116.02036813 D13=97.12331498 D14=112.59494162 D15=97.14323328 D16=-115.99206966 D17=-114.23675021 D18=138.02015416 D19=-122.10083393 D20=-121.50992928 D21=-139.20783587 D22=-122.14667156 D23=-121.56497878 1\1\GINC-ZAPHOD\FOpt\RB3LYP\Aug-CC-pVTZ\H17O9(1-)\LJUPCO\17-Jul-2010\0 \\# b3lyp/aug-cc-pvtz opt=(maxcycle=1000) geom=connectivity freq\\Titl e Card Required\\-1,1\H,0.0912374519,-0.0507435599,0.0493358834\O,0.07 42208455,-0.0096458517,1.0095776436\H,2.8083447329,-0.010532356,2.4310 66166\H,1.5957544378,-0.5149911551,1.5877608674\O,2.452900982,-0.80993 54526,2.0077280639\H,-1.4654711313,0.5394772032,1.4887568828\H,-2.7077 076742,0.1084638561,2.3304687253\O,-2.3366692598,0.868018695,1.8511466 578\H,0.140672976,2.791793154,2.2788859525\H,0.5911285778,1.5421050193 ,1.456104283\O,0.9026528359,2.4298824515,1.7954646794\H,-0.4595739691, -1.5187102837,1.5672184265\H,-0.0402567172,-2.6933896453,2.5084851404\ O,-0.7841005236,-2.3750538813,1.9694040973\H,2.3272122119,2.1231345066 ,2.6468394832\H,3.8625836639,2.1964505457,2.4682699891\O,3.1904462786, 1.8354256653,3.0519044248\H,-3.7687419528,-2.091482523,2.5194331394\H, -2.2398544163,-2.0016485654,2.7410798067\O,-3.1151920743,-1.6823455548 ,3.0923152291\H,-1.3798696712,2.7343089515,4.1200993567\H,-1.941391402 9,2.2575843774,2.7615111981\O,-1.5787892778,3.0527688296,3.2355253705\ H,1.4088101746,-2.4726057205,4.3922412213\H,2.0223979773,-2.1160118855 ,3.0196075307\O,1.641992788,-2.8675441898,3.5477697654\\Version=AM64L- G03RevE.01\State=1-A\HF=-687.7754741\RMSD=7.817e-09\RMSF=4.776e-05\The rmal=0.\Dipole=-0.0086782,0.0156681,0.264786\PG=C01 [X(H17O9)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 15 days 12 hours 22 minutes 42.6 seconds. File lengths (MBytes): RWF= 402 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 03 at Sat Jul 17 13:31:39 2010. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/Aug-CC-pVTZ Freq --------------------------------------------------------------------- 1/6=1000,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/6=1000,10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: oh-h2o-4-h2o-4-b3lyp.chk Charge = -1 Multiplicity = 1 H,0,0.0912374519,-0.0507435599,0.0493358834 O,0,0.0742208455,-0.0096458517,1.0095776436 H,0,2.8083447329,-0.010532356,2.431066166 H,0,1.5957544378,-0.5149911551,1.5877608674 O,0,2.452900982,-0.8099354526,2.0077280639 H,0,-1.4654711313,0.5394772032,1.4887568828 H,0,-2.7077076742,0.1084638561,2.3304687253 O,0,-2.3366692598,0.868018695,1.8511466578 H,0,0.140672976,2.791793154,2.2788859525 H,0,0.5911285778,1.5421050193,1.456104283 O,0,0.9026528359,2.4298824515,1.7954646794 H,0,-0.4595739691,-1.5187102837,1.5672184265 H,0,-0.0402567172,-2.6933896453,2.5084851404 O,0,-0.7841005236,-2.3750538813,1.9694040973 H,0,2.3272122119,2.1231345066,2.6468394832 H,0,3.8625836639,2.1964505457,2.4682699891 O,0,3.1904462786,1.8354256653,3.0519044248 H,0,-3.7687419528,-2.091482523,2.5194331394 H,0,-2.2398544163,-2.0016485654,2.7410798067 O,0,-3.1151920743,-1.6823455548,3.0923152291 H,0,-1.3798696712,2.7343089515,4.1200993567 H,0,-1.9413914029,2.2575843774,2.7615111981 O,0,-1.5787892778,3.0527688296,3.2355253705 H,0,1.4088101746,-2.4726057205,4.3922412213 H,0,2.0223979773,-2.1160118855,3.0196075307 O,0,1.641992788,-2.8675441898,3.5477697654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9613 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.7043 calculate D2E/DX2 analytically ! ! R3 R(2,6) 1.7035 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.6954 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.695 calculate D2E/DX2 analytically ! ! R6 R(3,5) 0.9719 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.9847 calculate D2E/DX2 analytically ! ! R8 R(4,5) 0.999 calculate D2E/DX2 analytically ! ! R9 R(5,25) 1.7074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 0.9991 calculate D2E/DX2 analytically ! ! R11 R(7,8) 0.9718 calculate D2E/DX2 analytically ! ! R12 R(7,20) 1.9883 calculate D2E/DX2 analytically ! ! R13 R(8,22) 1.7076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 0.9723 calculate D2E/DX2 analytically ! ! R15 R(9,23) 1.9849 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0002 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.6877 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0002 calculate D2E/DX2 analytically ! ! R19 R(13,14) 0.9722 calculate D2E/DX2 analytically ! ! R20 R(13,26) 1.985 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.6894 calculate D2E/DX2 analytically ! ! R22 R(15,17) 0.996 calculate D2E/DX2 analytically ! ! R23 R(16,17) 0.9606 calculate D2E/DX2 analytically ! ! R24 R(18,20) 0.9606 calculate D2E/DX2 analytically ! ! R25 R(19,20) 0.9958 calculate D2E/DX2 analytically ! ! R26 R(21,23) 0.961 calculate D2E/DX2 analytically ! ! R27 R(22,23) 0.9942 calculate D2E/DX2 analytically ! ! R28 R(24,26) 0.961 calculate D2E/DX2 analytically ! ! R29 R(25,26) 0.9942 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 108.0834 calculate D2E/DX2 analytically ! ! A2 A(1,2,6) 108.1061 calculate D2E/DX2 analytically ! ! A3 A(1,2,10) 107.2667 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 107.2261 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 143.8105 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 84.8277 calculate D2E/DX2 analytically ! ! A7 A(4,2,12) 84.5809 calculate D2E/DX2 analytically ! ! A8 A(6,2,10) 84.632 calculate D2E/DX2 analytically ! ! A9 A(6,2,12) 84.8253 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 145.5072 calculate D2E/DX2 analytically ! ! A11 A(5,3,17) 166.3315 calculate D2E/DX2 analytically ! ! A12 A(2,4,5) 174.9405 calculate D2E/DX2 analytically ! ! A13 A(3,5,4) 104.7175 calculate D2E/DX2 analytically ! ! A14 A(3,5,25) 117.5979 calculate D2E/DX2 analytically ! ! A15 A(4,5,25) 104.9897 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 174.975 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 166.2187 calculate D2E/DX2 analytically ! ! A18 A(6,8,7) 104.7625 calculate D2E/DX2 analytically ! ! A19 A(6,8,22) 105.0173 calculate D2E/DX2 analytically ! ! A20 A(7,8,22) 117.4817 calculate D2E/DX2 analytically ! ! A21 A(11,9,23) 165.3513 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 175.3538 calculate D2E/DX2 analytically ! ! A23 A(9,11,10) 104.7738 calculate D2E/DX2 analytically ! ! A24 A(9,11,15) 118.5783 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 105.8274 calculate D2E/DX2 analytically ! ! A26 A(2,12,14) 175.3435 calculate D2E/DX2 analytically ! ! A27 A(14,13,26) 165.3305 calculate D2E/DX2 analytically ! ! A28 A(12,14,13) 104.7765 calculate D2E/DX2 analytically ! ! A29 A(12,14,19) 105.9036 calculate D2E/DX2 analytically ! ! A30 A(13,14,19) 118.5788 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 171.583 calculate D2E/DX2 analytically ! ! A32 A(3,17,15) 88.5441 calculate D2E/DX2 analytically ! ! A33 A(3,17,16) 107.1106 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 104.5235 calculate D2E/DX2 analytically ! ! A35 A(14,19,20) 171.6792 calculate D2E/DX2 analytically ! ! A36 A(7,20,18) 107.1297 calculate D2E/DX2 analytically ! ! A37 A(7,20,19) 88.4816 calculate D2E/DX2 analytically ! ! A38 A(18,20,19) 104.5453 calculate D2E/DX2 analytically ! ! A39 A(8,22,23) 171.666 calculate D2E/DX2 analytically ! ! A40 A(9,23,21) 102.7534 calculate D2E/DX2 analytically ! ! A41 A(9,23,22) 88.9111 calculate D2E/DX2 analytically ! ! A42 A(21,23,22) 104.4366 calculate D2E/DX2 analytically ! ! A43 A(5,25,26) 171.714 calculate D2E/DX2 analytically ! ! A44 A(13,26,24) 102.6144 calculate D2E/DX2 analytically ! ! A45 A(13,26,25) 88.8428 calculate D2E/DX2 analytically ! ! A46 A(24,26,25) 104.4191 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,5) -171.5445 calculate D2E/DX2 analytically ! ! D2 D(6,2,4,5) 8.3868 calculate D2E/DX2 analytically ! ! D3 D(10,2,4,5) 81.9586 calculate D2E/DX2 analytically ! ! D4 D(12,2,4,5) -65.1677 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,8) -171.0038 calculate D2E/DX2 analytically ! ! D6 D(4,2,6,8) 9.0649 calculate D2E/DX2 analytically ! ! D7 D(10,2,6,8) -64.5683 calculate D2E/DX2 analytically ! ! D8 D(12,2,6,8) 82.5428 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,11) -167.5226 calculate D2E/DX2 analytically ! ! D10 D(4,2,10,11) -60.1705 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,11) 85.1596 calculate D2E/DX2 analytically ! ! D12 D(12,2,10,11) 12.4205 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -167.3215 calculate D2E/DX2 analytically ! ! D14 D(4,2,12,14) 85.3995 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,14) -59.9465 calculate D2E/DX2 analytically ! ! D16 D(10,2,12,14) 12.7353 calculate D2E/DX2 analytically ! ! D17 D(17,3,5,4) -10.4357 calculate D2E/DX2 analytically ! ! D18 D(17,3,5,25) -126.4796 calculate D2E/DX2 analytically ! ! D19 D(5,3,17,15) 11.0729 calculate D2E/DX2 analytically ! ! D20 D(5,3,17,16) -93.6801 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,3) -74.5779 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,25) 49.9065 calculate D2E/DX2 analytically ! ! D23 D(3,5,25,26) 124.2341 calculate D2E/DX2 analytically ! ! D24 D(4,5,25,26) 8.3384 calculate D2E/DX2 analytically ! ! D25 D(2,6,8,7) -74.9889 calculate D2E/DX2 analytically ! ! D26 D(2,6,8,22) 49.3985 calculate D2E/DX2 analytically ! ! D27 D(20,7,8,6) -11.1967 calculate D2E/DX2 analytically ! ! D28 D(20,7,8,22) -127.2437 calculate D2E/DX2 analytically ! ! D29 D(8,7,20,18) -93.1385 calculate D2E/DX2 analytically ! ! D30 D(8,7,20,19) 11.6188 calculate D2E/DX2 analytically ! ! D31 D(6,8,22,23) 8.4849 calculate D2E/DX2 analytically ! ! D32 D(7,8,22,23) 124.3928 calculate D2E/DX2 analytically ! ! D33 D(23,9,11,10) 14.91 calculate D2E/DX2 analytically ! ! D34 D(23,9,11,15) -102.7909 calculate D2E/DX2 analytically ! ! D35 D(11,9,23,21) 80.3187 calculate D2E/DX2 analytically ! ! D36 D(11,9,23,22) -24.2393 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,9) -74.093 calculate D2E/DX2 analytically ! ! D38 D(2,10,11,15) 51.9911 calculate D2E/DX2 analytically ! ! D39 D(9,11,15,17) 150.0286 calculate D2E/DX2 analytically ! ! D40 D(10,11,15,17) 32.8833 calculate D2E/DX2 analytically ! ! D41 D(2,12,14,13) -74.3075 calculate D2E/DX2 analytically ! ! D42 D(2,12,14,19) 51.8192 calculate D2E/DX2 analytically ! ! D43 D(26,13,14,12) 15.4094 calculate D2E/DX2 analytically ! ! D44 D(26,13,14,19) -102.3913 calculate D2E/DX2 analytically ! ! D45 D(14,13,26,24) 79.6897 calculate D2E/DX2 analytically ! ! D46 D(14,13,26,25) -24.8295 calculate D2E/DX2 analytically ! ! D47 D(12,14,19,20) 31.5385 calculate D2E/DX2 analytically ! ! D48 D(13,14,19,20) 148.7454 calculate D2E/DX2 analytically ! ! D49 D(11,15,17,3) -30.4669 calculate D2E/DX2 analytically ! ! D50 D(11,15,17,16) 76.8372 calculate D2E/DX2 analytically ! ! D51 D(14,19,20,7) -29.1683 calculate D2E/DX2 analytically ! ! D52 D(14,19,20,18) 78.1403 calculate D2E/DX2 analytically ! ! D53 D(8,22,23,9) 3.7459 calculate D2E/DX2 analytically ! ! D54 D(8,22,23,21) -99.1453 calculate D2E/DX2 analytically ! ! D55 D(5,25,26,13) 3.9965 calculate D2E/DX2 analytically ! ! D56 D(5,25,26,24) -98.7327 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 1 0 0.091237 -0.050744 0.049336 2 8 0 0.074221 -0.009646 1.009578 3 1 0 2.808345 -0.010532 2.431066 4 1 0 1.595754 -0.514991 1.587761 5 8 0 2.452901 -0.809935 2.007728 6 1 0 -1.465471 0.539477 1.488757 7 1 0 -2.707708 0.108464 2.330469 8 8 0 -2.336669 0.868019 1.851147 9 1 0 0.140673 2.791793 2.278886 10 1 0 0.591129 1.542105 1.456104 11 8 0 0.902653 2.429882 1.795465 12 1 0 -0.459574 -1.518710 1.567218 13 1 0 -0.040257 -2.693390 2.508485 14 8 0 -0.784101 -2.375054 1.969404 15 1 0 2.327212 2.123135 2.646839 16 1 0 3.862584 2.196451 2.468270 17 8 0 3.190446 1.835426 3.051904 18 1 0 -3.768742 -2.091483 2.519433 19 1 0 -2.239854 -2.001649 2.741080 20 8 0 -3.115192 -1.682346 3.092315 21 1 0 -1.379870 2.734309 4.120099 22 1 0 -1.941391 2.257584 2.761511 23 8 0 -1.578789 3.052769 3.235525 24 1 0 1.408810 -2.472606 4.392241 25 1 0 2.022398 -2.116012 3.019608 26 8 0 1.641993 -2.867544 3.547770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.961271 0.000000 3 H 3.613437 3.081568 0.000000 4 H 2.201329 1.704328 1.560775 0.000000 5 O 3.160558 2.700905 0.971906 0.999032 0.000000 6 H 2.200826 1.703467 4.410891 3.239260 4.176588 7 H 3.614278 3.081855 5.518253 4.411360 5.251619 8 O 3.159965 2.700171 5.251602 4.176846 5.077404 9 H 3.612942 3.076300 3.872036 3.678279 4.288633 10 H 2.183130 1.695438 2.877026 2.293088 3.050013 11 O 3.140202 2.693551 3.160898 3.032460 3.597881 12 H 2.182266 1.695044 3.701368 2.287411 3.029673 13 H 3.612241 3.076087 3.913853 2.875706 3.164489 14 O 3.139315 2.693165 4.325478 3.044535 3.595726 15 H 4.058615 3.507898 2.197858 2.935368 3.004523 16 H 5.012402 4.620210 2.446135 3.642215 3.352262 17 O 4.709368 4.157673 1.984692 3.195500 2.938063 18 H 5.016516 4.624075 6.899002 5.668435 6.372837 19 H 4.060235 3.510145 5.435528 4.272258 4.896932 20 O 4.712010 4.160297 6.190355 5.081281 5.739433 21 H 5.147017 4.395340 5.284707 5.081833 5.631511 22 H 4.100714 3.503184 5.273854 4.645026 5.411809 23 O 4.751061 4.131062 5.410907 5.051907 5.716861 24 H 5.144146 4.392006 3.444809 3.425246 3.088770 25 H 4.100881 3.503197 2.323174 2.189858 1.707357 26 O 4.751657 4.131333 3.281756 3.062398 2.695005 6 7 8 9 10 6 H 0.000000 7 H 1.561218 0.000000 8 O 0.999126 0.971773 0.000000 9 H 2.876965 3.913590 3.165611 0.000000 10 H 2.288216 3.701643 3.030256 1.562562 0.000000 11 O 3.045605 4.325496 3.596627 0.972260 1.000181 12 H 2.292187 2.878255 3.049685 4.409899 3.238041 13 H 3.677297 3.872643 4.288267 5.492967 4.409713 14 O 3.031465 3.162039 3.597496 5.258069 4.183165 15 H 4.270079 5.432256 4.894919 2.315912 2.183903 16 H 5.665084 6.895463 6.369954 3.773979 3.486412 17 O 5.079417 6.187979 5.738179 3.288360 3.064159 18 H 3.645449 2.449748 3.355009 6.260014 5.774262 19 H 2.936887 2.200014 3.006051 5.371929 4.714214 20 O 3.198355 1.988329 2.941251 5.592874 5.177942 21 H 3.427620 3.443979 3.089766 2.388602 3.521797 22 H 2.190501 2.322016 1.707601 2.203020 2.937628 23 O 3.062789 3.280627 2.695185 1.984897 3.187003 24 H 5.075860 5.278119 5.625438 5.812774 5.040576 25 H 4.643313 5.272296 5.410287 5.308117 4.227871 26 O 5.050115 5.409098 5.715130 5.991004 4.992433 11 12 13 14 15 11 O 0.000000 12 H 4.183198 0.000000 13 H 5.257889 1.562588 0.000000 14 O 5.095371 1.000198 0.972239 0.000000 15 H 1.687692 4.711135 5.368702 5.511160 0.000000 16 H 3.044396 5.770213 6.256542 6.537522 1.547458 17 O 2.676942 5.174666 5.589536 5.890413 0.996006 18 H 6.541315 3.490755 3.776773 3.048119 7.412145 19 H 5.514346 2.186453 2.317506 1.689418 6.154739 20 O 5.893668 3.066758 3.289118 2.678575 6.655816 21 H 3.272081 5.045029 5.818228 5.575484 4.035652 22 H 3.008574 4.228773 5.309471 4.840258 4.272260 23 O 2.935867 4.993427 5.992830 5.629907 4.058031 24 H 5.570802 3.518740 2.386855 3.269329 5.001072 25 H 4.839164 2.937071 2.202080 3.007734 4.266407 26 O 5.628492 3.187243 1.985046 2.935935 5.117429 16 17 18 19 20 16 H 0.000000 17 O 0.960592 0.000000 18 H 8.753635 8.008398 0.000000 19 H 7.412032 6.656419 1.547480 0.000000 20 O 8.007737 7.220625 0.960580 0.995759 0.000000 21 H 5.522785 4.778788 5.617571 5.007051 4.855360 22 H 5.811700 5.157354 4.723579 4.269726 4.124353 23 O 5.561520 4.925571 5.636666 5.121388 4.980196 24 H 5.614513 4.850759 5.519032 4.032479 4.772936 25 H 4.720973 4.120587 5.812751 4.272874 5.156373 26 O 5.633861 4.976094 5.561996 4.058234 4.923712 21 22 23 24 25 21 H 0.000000 22 H 1.545424 0.000000 23 O 0.960967 0.994227 0.000000 24 H 5.912931 6.021447 6.386979 0.000000 25 H 6.025954 5.908179 6.303290 1.545242 0.000000 26 O 6.390616 6.302840 6.746928 0.960980 0.994215 26 26 O 0.000000 Stoichiometry H17O9(1-) Framework group C1[X(H17O9)] Deg. of freedom 72 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000690 0.000486 2.344768 2 8 0 -0.000536 0.000478 1.383497 3 1 0 -2.287586 -1.543349 0.011614 4 1 0 -1.001978 -1.273029 0.854322 5 8 0 -1.559791 -2.003364 0.462504 6 1 0 1.001388 1.272424 0.854249 7 1 0 2.286368 1.543730 0.010080 8 8 0 1.559423 2.002948 0.462863 9 1 0 -1.561114 2.259896 -0.003315 10 1 0 -1.270894 1.004090 0.880044 11 8 0 -2.010261 1.565909 0.508483 12 1 0 1.269377 -1.003877 0.881734 13 1 0 1.560044 -2.260176 -0.000824 14 8 0 2.008911 -1.566032 0.510969 15 1 0 -3.035273 0.499212 -0.303804 16 1 0 -4.367727 -0.261251 -0.101589 17 8 0 -3.602245 -0.227657 -0.680938 18 1 0 4.370320 0.260917 -0.103064 19 1 0 3.037749 -0.500392 -0.301458 20 8 0 3.604170 0.225118 -0.681378 21 1 0 -0.235716 2.949922 -1.866808 22 1 0 0.482989 2.914970 -0.499118 23 8 0 -0.248118 3.365262 -1.000324 24 1 0 0.237746 -2.944023 -1.866557 25 1 0 -0.482731 -2.913749 -0.499893 26 8 0 0.248163 -3.363388 -1.001972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6874247 0.6226479 0.3803102 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 805 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 805 basis functions, 1116 primitive gaussians, 920 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 564.1444556876 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 805 RedAO= T NBF= 805 NBsUse= 805 1.00D-06 NBFU= 805 Initial guess read from the checkpoint file: oh-h2o-4-h2o-4-b3lyp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -687.775474136 A.U. after 1 cycles Convg = 0.2975D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 805 NBasis= 805 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 805 NOA= 45 NOB= 45 NVA= 760 NVB= 760 **** Warning!!: The largest alpha MO coefficient is 0.42126031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 81 IRICut= 81 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 81 degrees of freedom in the 1st order CPHF. 81 vectors were produced by pass 0. AX will form 81 AO Fock derivatives at one time. 78 vectors were produced by pass 1. 78 vectors were produced by pass 2. 78 vectors were produced by pass 3. 78 vectors were produced by pass 4. 72 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 474 with in-core refinement. Isotropic polarizability for W= 0.000000 99.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.00390 -19.00385 -19.00154 -19.00142 -18.98051 Alpha occ. eigenvalues -- -18.98037 -18.97981 -18.97972 -18.93737 -0.88836 Alpha occ. eigenvalues -- -0.88627 -0.88410 -0.88226 -0.85806 -0.85681 Alpha occ. eigenvalues -- -0.85606 -0.85561 -0.78286 -0.40833 -0.40649 Alpha occ. eigenvalues -- -0.40396 -0.40203 -0.38376 -0.38242 -0.38174 Alpha occ. eigenvalues -- -0.37232 -0.30065 -0.29020 -0.28280 -0.28101 Alpha occ. eigenvalues -- -0.27180 -0.25400 -0.24967 -0.24672 -0.23301 Alpha occ. eigenvalues -- -0.19439 -0.19374 -0.19148 -0.19138 -0.17792 Alpha occ. eigenvalues -- -0.17671 -0.17434 -0.17403 -0.13913 -0.13887 Alpha virt. eigenvalues -- 0.07498 0.08202 0.09300 0.09538 0.10513 Alpha virt. eigenvalues -- 0.12193 0.12307 0.12930 0.12942 0.13533 Alpha virt. eigenvalues -- 0.14008 0.14138 0.14801 0.15029 0.15295 Alpha virt. eigenvalues -- 0.15645 0.16293 0.18027 0.18044 0.18503 Alpha virt. eigenvalues -- 0.19080 0.19558 0.20741 0.22171 0.22661 Alpha virt. eigenvalues -- 0.22905 0.23020 0.23442 0.23629 0.23795 Alpha virt. eigenvalues -- 0.24162 0.24363 0.25225 0.25268 0.25343 Alpha virt. eigenvalues -- 0.26206 0.26210 0.26672 0.27235 0.27578 Alpha virt. eigenvalues -- 0.27809 0.28339 0.28730 0.29199 0.29224 Alpha virt. eigenvalues -- 0.29693 0.29780 0.30497 0.30765 0.31185 Alpha virt. eigenvalues -- 0.32539 0.32644 0.33101 0.33739 0.34330 Alpha virt. eigenvalues -- 0.34636 0.36148 0.36717 0.36765 0.36942 Alpha virt. eigenvalues -- 0.37434 0.37691 0.38416 0.38430 0.38628 Alpha virt. eigenvalues -- 0.39913 0.41125 0.41443 0.41772 0.41894 Alpha virt. eigenvalues -- 0.42147 0.42499 0.42705 0.42946 0.43079 Alpha virt. eigenvalues -- 0.43380 0.44157 0.44399 0.45455 0.45840 Alpha virt. eigenvalues -- 0.46261 0.46366 0.47034 0.47227 0.47432 Alpha virt. eigenvalues -- 0.48351 0.48807 0.49212 0.49220 0.49643 Alpha virt. eigenvalues -- 0.50155 0.50480 0.50839 0.51209 0.51781 Alpha virt. eigenvalues -- 0.51957 0.52535 0.52740 0.52866 0.53772 Alpha virt. eigenvalues -- 0.53810 0.54680 0.54696 0.55576 0.55659 Alpha virt. eigenvalues -- 0.57897 0.57965 0.58918 0.59400 0.59714 Alpha virt. eigenvalues -- 0.60528 0.60800 0.61797 0.62050 0.62131 Alpha virt. eigenvalues -- 0.62590 0.63159 0.63446 0.65097 0.65304 Alpha virt. eigenvalues -- 0.65788 0.67969 0.69474 0.69992 0.71544 Alpha virt. eigenvalues -- 0.71580 0.72385 0.72745 0.73896 0.74070 Alpha virt. eigenvalues -- 0.74578 0.75153 0.75716 0.76069 0.76532 Alpha virt. eigenvalues -- 0.77065 0.77508 0.77810 0.78314 0.78917 Alpha virt. eigenvalues -- 0.79619 0.80262 0.80558 0.81130 0.81176 Alpha virt. eigenvalues -- 0.82506 0.82883 0.83894 0.84514 0.84576 Alpha virt. eigenvalues -- 0.85555 0.85729 0.86824 0.87462 0.88182 Alpha virt. eigenvalues -- 0.89595 0.89915 0.90021 0.91285 0.91390 Alpha virt. eigenvalues -- 0.92008 0.92390 0.92601 0.92634 0.93031 Alpha virt. eigenvalues -- 0.93936 0.94766 0.95188 0.95560 0.95806 Alpha virt. eigenvalues -- 0.96108 0.96236 0.96931 0.97023 0.97499 Alpha virt. eigenvalues -- 0.97822 0.98261 0.99180 0.99476 0.99875 Alpha virt. eigenvalues -- 1.00134 1.00515 1.01693 1.01955 1.02169 Alpha virt. eigenvalues -- 1.02188 1.02316 1.02548 1.02851 1.03169 Alpha virt. eigenvalues -- 1.04037 1.04169 1.04424 1.06371 1.06446 Alpha virt. eigenvalues -- 1.07297 1.07338 1.08094 1.08921 1.09603 Alpha virt. eigenvalues -- 1.10215 1.10764 1.10965 1.12413 1.12766 Alpha virt. eigenvalues -- 1.12789 1.13800 1.14743 1.15429 1.15495 Alpha virt. eigenvalues -- 1.16564 1.17269 1.17580 1.18025 1.19265 Alpha virt. eigenvalues -- 1.19341 1.20171 1.20819 1.20993 1.21531 Alpha virt. eigenvalues -- 1.21942 1.22914 1.23174 1.23822 1.24588 Alpha virt. eigenvalues -- 1.24638 1.25093 1.25266 1.25426 1.26341 Alpha virt. eigenvalues -- 1.28437 1.28739 1.29596 1.29712 1.29889 Alpha virt. eigenvalues -- 1.31051 1.31300 1.31329 1.32926 1.33311 Alpha virt. eigenvalues -- 1.33836 1.35084 1.35276 1.36118 1.36949 Alpha virt. eigenvalues -- 1.36973 1.38376 1.38460 1.38616 1.38701 Alpha virt. eigenvalues -- 1.38924 1.39620 1.41286 1.41628 1.43178 Alpha virt. eigenvalues -- 1.44225 1.44247 1.44535 1.45370 1.45655 Alpha virt. eigenvalues -- 1.46651 1.47360 1.48764 1.48897 1.49452 Alpha virt. eigenvalues -- 1.49900 1.50180 1.50409 1.52271 1.52684 Alpha virt. eigenvalues -- 1.55010 1.55627 1.55716 1.56666 1.56792 Alpha virt. eigenvalues -- 1.57274 1.58258 1.59317 1.60446 1.61324 Alpha virt. eigenvalues -- 1.61527 1.62864 1.64908 1.65036 1.65358 Alpha virt. eigenvalues -- 1.66106 1.66296 1.67221 1.67710 1.68416 Alpha virt. eigenvalues -- 1.68478 1.69502 1.69807 1.71650 1.71676 Alpha virt. eigenvalues -- 1.72985 1.73003 1.74154 1.74332 1.74948 Alpha virt. eigenvalues -- 1.76132 1.76872 1.77894 1.78950 1.79520 Alpha virt. eigenvalues -- 1.79642 1.81343 1.81608 1.82208 1.82475 Alpha virt. eigenvalues -- 1.83730 1.84815 1.85843 1.86325 1.86728 Alpha virt. eigenvalues -- 1.88118 1.88940 1.90978 1.93617 1.93972 Alpha virt. eigenvalues -- 1.94342 1.94773 1.96727 1.97085 1.99013 Alpha virt. eigenvalues -- 1.99739 2.00252 2.01779 2.03536 2.04268 Alpha virt. eigenvalues -- 2.05641 2.05888 2.07346 2.09733 2.11266 Alpha virt. eigenvalues -- 2.11315 2.12986 2.14024 2.14493 2.16499 Alpha virt. eigenvalues -- 2.16870 2.19302 2.19514 2.22747 2.25265 Alpha virt. eigenvalues -- 2.27497 2.27549 2.28778 2.29595 2.30265 Alpha virt. eigenvalues -- 2.32174 2.32668 2.33362 2.33468 2.35561 Alpha virt. eigenvalues -- 2.36395 2.36579 2.37099 2.37337 2.38224 Alpha virt. eigenvalues -- 2.38270 2.39815 2.40727 2.41094 2.41314 Alpha virt. eigenvalues -- 2.42125 2.43326 2.43500 2.43770 2.45266 Alpha virt. eigenvalues -- 2.45446 2.47106 2.48148 2.48602 2.50134 Alpha virt. eigenvalues -- 2.52517 2.52570 2.52992 2.53446 2.53931 Alpha virt. eigenvalues -- 2.54949 2.55132 2.55593 2.56206 2.57440 Alpha virt. eigenvalues -- 2.58387 2.58639 2.59439 2.59523 2.60454 Alpha virt. eigenvalues -- 2.60741 2.61201 2.62413 2.62798 2.64284 Alpha virt. eigenvalues -- 2.64385 2.66199 2.66621 2.67488 2.68578 Alpha virt. eigenvalues -- 2.68628 2.68998 2.70308 2.70803 2.72339 Alpha virt. eigenvalues -- 2.73229 2.74285 2.74885 2.74905 2.76049 Alpha virt. eigenvalues -- 2.76415 2.77421 2.79161 2.79738 2.80348 Alpha virt. eigenvalues -- 2.80736 2.81924 2.82648 2.83319 2.83555 Alpha virt. eigenvalues -- 2.84144 2.86110 2.86364 2.87327 2.87505 Alpha virt. eigenvalues -- 2.89270 2.89630 2.90529 2.90568 2.92361 Alpha virt. eigenvalues -- 2.94710 2.94902 2.96058 2.96296 2.97543 Alpha virt. eigenvalues -- 2.98342 2.99154 3.00369 3.00792 3.02817 Alpha virt. eigenvalues -- 3.03766 3.04422 3.06521 3.07589 3.08209 Alpha virt. eigenvalues -- 3.10034 3.11145 3.12447 3.13066 3.14204 Alpha virt. eigenvalues -- 3.20826 3.21628 3.22944 3.23516 3.24216 Alpha virt. eigenvalues -- 3.26046 3.26533 3.27615 3.31860 3.36984 Alpha virt. eigenvalues -- 3.39153 3.46144 3.52996 3.74475 3.74962 Alpha virt. eigenvalues -- 3.77069 3.78652 3.86915 3.88244 3.88583 Alpha virt. eigenvalues -- 3.89839 3.91456 3.92346 3.92622 3.94844 Alpha virt. eigenvalues -- 3.97201 3.97292 3.97732 3.97908 4.01717 Alpha virt. eigenvalues -- 4.03339 4.03497 4.04230 4.05723 4.06830 Alpha virt. eigenvalues -- 4.07328 4.08627 4.10286 4.11501 4.12163 Alpha virt. eigenvalues -- 4.12422 4.13536 4.14897 4.15039 4.16132 Alpha virt. eigenvalues -- 4.16519 4.17850 4.18509 4.18997 4.19079 Alpha virt. eigenvalues -- 4.20273 4.20380 4.21780 4.21842 4.22636 Alpha virt. eigenvalues -- 4.23112 4.23787 4.24992 4.25920 4.26091 Alpha virt. eigenvalues -- 4.27884 4.28009 4.28757 4.29108 4.31616 Alpha virt. eigenvalues -- 4.31675 4.32074 4.32693 4.34431 4.34628 Alpha virt. eigenvalues -- 4.36336 4.38622 4.39348 4.39694 4.39862 Alpha virt. eigenvalues -- 4.41515 4.42542 4.44734 4.45157 4.45698 Alpha virt. eigenvalues -- 4.45904 4.46645 4.47807 4.48744 4.49513 Alpha virt. eigenvalues -- 4.50105 4.51091 4.52031 4.52221 4.52562 Alpha virt. eigenvalues -- 4.53935 4.56145 4.57299 4.57565 4.58854 Alpha virt. eigenvalues -- 4.59297 4.59948 4.61938 4.62341 4.65012 Alpha virt. eigenvalues -- 4.65084 4.66262 4.67402 4.68456 4.69108 Alpha virt. eigenvalues -- 4.70890 4.72440 4.72950 4.73650 4.76264 Alpha virt. eigenvalues -- 4.77949 4.83214 4.83816 4.84424 4.86724 Alpha virt. eigenvalues -- 4.88167 4.89587 4.91379 4.92946 4.94226 Alpha virt. eigenvalues -- 4.94747 4.96206 4.97940 4.99553 5.00847 Alpha virt. eigenvalues -- 5.01088 5.02794 5.03728 5.04831 5.05012 Alpha virt. eigenvalues -- 5.05278 5.07339 5.07788 5.09221 5.09664 Alpha virt. eigenvalues -- 5.11641 5.13473 5.14105 5.15019 5.17354 Alpha virt. eigenvalues -- 5.18096 5.19163 5.19199 5.19425 5.21107 Alpha virt. eigenvalues -- 5.21401 5.22657 5.23981 5.24304 5.25315 Alpha virt. eigenvalues -- 5.27623 5.29282 5.30768 5.31900 5.34818 Alpha virt. eigenvalues -- 5.36098 5.37216 5.38960 5.40868 5.42557 Alpha virt. eigenvalues -- 5.47259 5.48537 5.51591 5.52301 5.53326 Alpha virt. eigenvalues -- 5.55647 5.56233 5.57469 5.62379 5.65572 Alpha virt. eigenvalues -- 5.74149 5.76215 5.79417 5.81107 5.88170 Alpha virt. eigenvalues -- 5.89863 6.02989 6.03169 6.04689 6.04761 Alpha virt. eigenvalues -- 6.12256 6.19300 6.21311 6.22215 6.25742 Alpha virt. eigenvalues -- 6.26940 6.27244 6.28351 6.33997 6.35260 Alpha virt. eigenvalues -- 6.35723 6.36722 6.47056 6.49467 6.49861 Alpha virt. eigenvalues -- 6.49934 6.51015 6.61801 6.62009 6.64105 Alpha virt. eigenvalues -- 6.64600 6.66441 6.69924 6.71842 6.71961 Alpha virt. eigenvalues -- 6.72911 6.74386 6.74885 6.77785 6.78631 Alpha virt. eigenvalues -- 6.82838 6.84056 6.88919 6.90106 6.90522 Alpha virt. eigenvalues -- 6.91339 6.92274 6.94025 6.94228 6.95749 Alpha virt. eigenvalues -- 6.96497 6.96906 6.97065 6.97501 6.99645 Alpha virt. eigenvalues -- 6.99930 7.00695 7.01809 7.02880 7.03264 Alpha virt. eigenvalues -- 7.03915 7.05393 7.05946 7.07684 7.08278 Alpha virt. eigenvalues -- 7.09640 7.11266 7.11385 7.14093 7.14258 Alpha virt. eigenvalues -- 7.16022 7.17927 7.18512 7.19162 7.19586 Alpha virt. eigenvalues -- 7.21243 7.22423 7.23080 7.23474 7.23856 Alpha virt. eigenvalues -- 7.24139 7.24775 7.25531 7.26406 7.28116 Alpha virt. eigenvalues -- 7.29526 7.30004 7.31701 7.33990 7.36553 Alpha virt. eigenvalues -- 7.37690 7.38750 7.40126 7.41912 7.43214 Alpha virt. eigenvalues -- 7.43374 7.45501 7.50705 7.52228 7.53374 Alpha virt. eigenvalues -- 7.55673 7.61359 7.64777 7.66797 7.68734 Alpha virt. eigenvalues -- 7.68870 7.70648 7.71071 7.72638 7.73999 Alpha virt. eigenvalues -- 7.74304 7.78289 7.78926 7.79032 7.81575 Alpha virt. eigenvalues -- 7.82833 7.83343 7.86985 7.90868 7.96351 Alpha virt. eigenvalues -- 7.96419 7.97749 8.31941 8.62254 8.62429 Alpha virt. eigenvalues -- 8.64411 8.65221 8.66979 8.68348 8.70864 Alpha virt. eigenvalues -- 8.82563 15.43258 15.89870 15.96259 16.18635 Alpha virt. eigenvalues -- 16.77640 16.81702 17.06768 17.19898 18.20459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.734438 0.238421 -0.002837 -0.001190 -0.002048 -0.001155 2 O 0.238421 8.539826 0.011638 0.064250 -0.083613 0.064440 3 H -0.002837 0.011638 0.505890 0.048685 0.216456 0.000678 4 H -0.001190 0.064250 0.048685 0.459318 0.097700 0.002706 5 O -0.002048 -0.083613 0.216456 0.097700 8.483123 -0.000854 6 H -0.001155 0.064440 0.000678 0.002706 -0.000854 0.459233 7 H -0.002837 0.011687 -0.000201 0.000684 -0.000391 0.048718 8 O -0.002007 -0.083766 -0.000387 -0.000867 -0.002133 0.097686 9 H -0.002049 0.010427 0.001001 -0.004378 0.000189 -0.000806 10 H -0.003597 0.075620 0.000406 -0.011871 -0.001871 -0.011329 11 O -0.004155 -0.083200 -0.004411 0.006997 0.002407 -0.001608 12 H -0.003552 0.075552 -0.002423 -0.011329 0.001805 -0.011913 13 H -0.002058 0.010381 0.000511 -0.000815 -0.004262 -0.004371 14 O -0.004186 -0.083085 0.000113 -0.001604 0.009472 0.007003 15 H -0.000044 0.002026 0.003392 0.000087 -0.000073 -0.000359 16 H 0.000236 -0.000438 0.001054 -0.000686 0.002118 -0.000103 17 O 0.000481 0.004967 -0.029013 0.002608 -0.033350 0.000077 18 H 0.000235 -0.000425 -0.000038 -0.000102 0.000043 -0.000688 19 H -0.000040 0.001938 -0.000099 -0.000353 -0.000264 0.000067 20 O 0.000476 0.004910 -0.000102 0.000077 -0.000045 0.002615 21 H 0.000029 -0.000218 -0.000017 -0.000159 -0.000158 -0.002844 22 H 0.000406 0.006486 0.000046 -0.000644 0.000177 0.003989 23 O 0.000742 0.009355 -0.000043 -0.001553 -0.000200 0.006115 24 H 0.000029 -0.000228 0.001672 -0.002835 0.010539 -0.000159 25 H 0.000408 0.006523 0.008439 0.004104 -0.008132 -0.000639 26 O 0.000743 0.009309 -0.002751 0.006098 -0.112935 -0.001557 7 8 9 10 11 12 1 H -0.002837 -0.002007 -0.002049 -0.003597 -0.004155 -0.003552 2 O 0.011687 -0.083766 0.010427 0.075620 -0.083200 0.075552 3 H -0.000201 -0.000387 0.001001 0.000406 -0.004411 -0.002423 4 H 0.000684 -0.000867 -0.004378 -0.011871 0.006997 -0.011329 5 O -0.000391 -0.002133 0.000189 -0.001871 0.002407 0.001805 6 H 0.048718 0.097686 -0.000806 -0.011329 -0.001608 -0.011913 7 H 0.506351 0.216699 0.000508 -0.002431 0.000129 0.000433 8 O 0.216699 8.481419 -0.004259 0.001802 0.009486 -0.001937 9 H 0.000508 -0.004259 0.500255 0.041157 0.229119 0.001171 10 H -0.002431 0.001802 0.041157 0.459926 0.112086 0.001025 11 O 0.000129 0.009486 0.229119 0.112086 8.432103 -0.000966 12 H 0.000433 -0.001937 0.001171 0.001025 -0.000966 0.460182 13 H 0.001015 0.000163 -0.000227 0.001166 -0.000312 0.041161 14 O -0.004466 0.002351 -0.000314 -0.000949 -0.002297 0.112067 15 H -0.000100 -0.000265 0.004663 0.008316 0.003923 -0.000062 16 H -0.000037 0.000042 -0.001972 -0.000541 0.008091 -0.000037 17 O -0.000104 -0.000043 0.002241 0.003583 -0.102147 -0.001199 18 H 0.000966 0.002107 -0.000025 -0.000036 -0.000042 -0.000526 19 H 0.003274 -0.000044 -0.000102 -0.000068 0.000336 0.008162 20 O -0.029207 -0.032595 0.000001 -0.001190 -0.000180 0.003534 21 H 0.001699 0.010409 0.002525 -0.000505 0.003620 -0.000115 22 H 0.008422 -0.007898 0.004507 0.002093 0.000785 -0.000719 23 O -0.002891 -0.112689 -0.027405 0.005371 -0.053846 -0.000653 24 H -0.000017 -0.000160 0.000112 -0.000118 -0.000043 -0.000486 25 H 0.000045 0.000178 -0.000040 -0.000725 0.000452 0.002107 26 O -0.000043 -0.000208 0.000005 -0.000648 0.000076 0.005403 13 14 15 16 17 18 1 H -0.002058 -0.004186 -0.000044 0.000236 0.000481 0.000235 2 O 0.010381 -0.083085 0.002026 -0.000438 0.004967 -0.000425 3 H 0.000511 0.000113 0.003392 0.001054 -0.029013 -0.000038 4 H -0.000815 -0.001604 0.000087 -0.000686 0.002608 -0.000102 5 O -0.004262 0.009472 -0.000073 0.002118 -0.033350 0.000043 6 H -0.004371 0.007003 -0.000359 -0.000103 0.000077 -0.000688 7 H 0.001015 -0.004466 -0.000100 -0.000037 -0.000104 0.000966 8 O 0.000163 0.002351 -0.000265 0.000042 -0.000043 0.002107 9 H -0.000227 -0.000314 0.004663 -0.001972 0.002241 -0.000025 10 H 0.001166 -0.000949 0.008316 -0.000541 0.003583 -0.000036 11 O -0.000312 -0.002297 0.003923 0.008091 -0.102147 -0.000042 12 H 0.041161 0.112067 -0.000062 -0.000037 -0.001199 -0.000526 13 H 0.499684 0.229406 -0.000099 -0.000026 0.000002 -0.001972 14 O 0.229406 8.433037 0.000336 -0.000042 -0.000182 0.007832 15 H -0.000099 0.000336 0.503717 0.044375 0.111601 0.000002 16 H -0.000026 -0.000042 0.044375 0.604147 0.239916 0.000003 17 O 0.000002 -0.000182 0.111601 0.239916 8.294033 -0.000006 18 H -0.001972 0.007832 0.000002 0.000003 -0.000006 0.604049 19 H 0.004520 0.004263 0.000099 0.000003 0.000124 0.044012 20 O 0.002337 -0.101784 0.000124 -0.000006 -0.000012 0.240575 21 H 0.000111 -0.000043 0.000183 0.000016 0.000581 -0.000057 22 H -0.000042 0.000462 0.000464 0.000199 -0.000052 0.000283 23 O 0.000005 0.000074 0.001911 0.000410 0.000234 -0.000006 24 H 0.002566 0.003611 -0.000236 -0.000056 -0.000506 0.000016 25 H 0.004515 0.000759 -0.000167 0.000284 0.000553 0.000199 26 O -0.027567 -0.053711 -0.000528 -0.000008 0.000355 0.000408 19 20 21 22 23 24 1 H -0.000040 0.000476 0.000029 0.000406 0.000742 0.000029 2 O 0.001938 0.004910 -0.000218 0.006486 0.009355 -0.000228 3 H -0.000099 -0.000102 -0.000017 0.000046 -0.000043 0.001672 4 H -0.000353 0.000077 -0.000159 -0.000644 -0.001553 -0.002835 5 O -0.000264 -0.000045 -0.000158 0.000177 -0.000200 0.010539 6 H 0.000067 0.002615 -0.002844 0.003989 0.006115 -0.000159 7 H 0.003274 -0.029207 0.001699 0.008422 -0.002891 -0.000017 8 O -0.000044 -0.032595 0.010409 -0.007898 -0.112689 -0.000160 9 H -0.000102 0.000001 0.002525 0.004507 -0.027405 0.000112 10 H -0.000068 -0.001190 -0.000505 0.002093 0.005371 -0.000118 11 O 0.000336 -0.000180 0.003620 0.000785 -0.053846 -0.000043 12 H 0.008162 0.003534 -0.000115 -0.000719 -0.000653 -0.000486 13 H 0.004520 0.002337 0.000111 -0.000042 0.000005 0.002566 14 O 0.004263 -0.101784 -0.000043 0.000462 0.000074 0.003611 15 H 0.000099 0.000124 0.000183 0.000464 0.001911 -0.000236 16 H 0.000003 -0.000006 0.000016 0.000199 0.000410 -0.000056 17 O 0.000124 -0.000012 0.000581 -0.000052 0.000234 -0.000506 18 H 0.044012 0.240575 -0.000057 0.000283 -0.000006 0.000016 19 H 0.503600 0.111653 -0.000233 -0.000158 -0.000523 0.000190 20 O 0.111653 8.292584 -0.000501 0.000529 0.000356 0.000582 21 H -0.000233 -0.000501 0.597891 0.053069 0.199696 0.000026 22 H -0.000158 0.000529 0.053069 0.495414 0.138827 -0.000011 23 O -0.000523 0.000356 0.199696 0.138827 8.335136 0.000014 24 H 0.000190 0.000582 0.000026 -0.000011 0.000014 0.597725 25 H 0.000460 -0.000061 -0.000011 -0.000004 0.000115 0.053119 26 O 0.001925 0.000228 0.000014 0.000114 0.000100 0.199561 25 26 1 H 0.000408 0.000743 2 O 0.006523 0.009309 3 H 0.008439 -0.002751 4 H 0.004104 0.006098 5 O -0.008132 -0.112935 6 H -0.000639 -0.001557 7 H 0.000045 -0.000043 8 O 0.000178 -0.000208 9 H -0.000040 0.000005 10 H -0.000725 -0.000648 11 O 0.000452 0.000076 12 H 0.002107 0.005403 13 H 0.004515 -0.027567 14 O 0.000759 -0.053711 15 H -0.000167 -0.000528 16 H 0.000284 -0.000008 17 O 0.000553 0.000355 18 H 0.000199 0.000408 19 H 0.000460 0.001925 20 O -0.000061 0.000228 21 H -0.000011 0.000014 22 H -0.000004 0.000114 23 O 0.000115 0.000100 24 H 0.053119 0.199561 25 H 0.495412 0.138725 26 O 0.138725 8.335700 Mulliken atomic charges: 1 1 H 0.055111 2 O -0.812783 3 H 0.242340 4 H 0.345075 5 O -0.573700 6 H 0.345059 7 H 0.242095 8 O -0.573085 9 H 0.243698 10 H 0.323329 11 O -0.556400 12 H 0.323314 13 H 0.244211 14 O -0.558122 15 H 0.316715 16 H 0.103058 17 O -0.494743 18 H 0.103195 19 H 0.317260 20 O -0.494897 21 H 0.134993 22 H 0.293257 23 O -0.498651 24 H 0.135094 25 H 0.293385 26 O -0.498808 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.757672 3 H 0.000000 4 H 0.000000 5 O 0.013715 6 H 0.000000 7 H 0.000000 8 O 0.014069 9 H 0.000000 10 H 0.000000 11 O 0.010627 12 H 0.000000 13 H 0.000000 14 O 0.009403 15 H 0.000000 16 H 0.000000 17 O -0.074970 18 H 0.000000 19 H 0.000000 20 O -0.074443 21 H 0.000000 22 H 0.000000 23 O -0.070401 24 H 0.000000 25 H 0.000000 26 O -0.070329 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 H 0.145715 2 O -1.055790 3 H 0.351111 4 H 0.487038 5 O -0.850307 6 H 0.487598 7 H 0.350227 8 O -0.849991 9 H 0.354011 10 H 0.494247 11 O -0.860327 12 H 0.494298 13 H 0.353841 14 O -0.860290 15 H 0.494674 16 H 0.224067 17 O -0.728655 18 H 0.224018 19 H 0.494051 20 O -0.727926 21 H 0.229265 22 H 0.484696 23 O -0.724790 24 H 0.229329 25 H 0.484680 26 O -0.724790 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.910075 3 H 0.000000 4 H 0.000000 5 O -0.012157 6 H 0.000000 7 H 0.000000 8 O -0.012166 9 H 0.000000 10 H 0.000000 11 O -0.012069 12 H 0.000000 13 H 0.000000 14 O -0.012152 15 H 0.000000 16 H 0.000000 17 O -0.009914 18 H 0.000000 19 H 0.000000 20 O -0.009857 21 H 0.000000 22 H 0.000000 23 O -0.010829 24 H 0.000000 25 H 0.000000 26 O -0.010780 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3017.5656 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 0.0147 Z= -0.6744 Tot= 0.6746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6874 YY= -104.5884 ZZ= -63.8816 XY= 1.5007 XZ= -0.0136 YZ= -0.0414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3650 YY= -21.5359 ZZ= 19.1709 XY= 1.5007 XZ= -0.0136 YZ= -0.0414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0895 YYY= 0.0757 ZZZ= -5.9268 XYY= 0.0420 XXY= 0.0806 XXZ= 33.0667 XZZ= -0.0196 YZZ= 0.1094 YYZ= 0.2141 XYZ= 3.1300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1574.9753 YYYY= -2123.5348 ZZZZ= -274.5495 XXXY= 46.5823 XXXZ= -0.0469 YYYX= 9.2195 YYYZ= -0.5411 ZZZX= -0.0431 ZZZY= -0.1672 XXYY= -614.6280 XXZZ= -420.7661 YYZZ= -314.3141 XXYZ= -0.1081 YYXZ= -0.0505 ZZXY= -6.4088 N-N= 5.641444556876D+02 E-N=-2.766979097828D+03 KE= 6.837226211019D+02 Exact polarizability: 108.465 0.359 102.696 0.005 -0.006 87.913 Approx polarizability: 123.891 0.336 119.299 -0.006 -0.009 116.715 Full mass-weighted force constant matrix: Low frequencies --- -4.3917 -0.0002 0.0008 0.0014 4.4412 4.9887 Low frequencies --- 23.1818 34.8105 42.9190 Diagonal vibrational polarizability: 224.9878536 237.2939843 157.5644069 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 23.1750 34.8104 42.9143 Red. masses -- 5.9944 6.1471 5.5047 Frc consts -- 0.0019 0.0044 0.0060 IR Inten -- 1.4225 0.0422 0.0702 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.06 0.00 0.07 -0.06 -0.10 0.20 -0.04 -0.03 -0.06 4 1 0.00 0.00 -0.01 -0.03 -0.05 0.13 0.00 0.00 -0.13 5 8 0.00 0.00 -0.02 -0.06 -0.08 0.22 0.00 -0.01 -0.10 6 1 0.00 0.00 -0.01 0.03 0.05 0.13 0.00 0.00 -0.13 7 1 0.06 0.00 0.07 0.06 0.10 0.20 0.04 0.03 -0.05 8 8 0.00 0.00 -0.02 0.06 0.08 0.22 0.00 0.01 -0.10 9 1 0.00 -0.05 -0.08 0.08 -0.07 -0.20 -0.03 0.06 -0.04 10 1 0.00 0.00 -0.01 0.04 -0.04 -0.13 0.00 0.01 -0.13 11 8 0.00 0.00 0.00 0.06 -0.07 -0.22 -0.01 0.02 -0.09 12 1 0.00 0.00 -0.01 -0.04 0.04 -0.14 0.00 -0.01 -0.13 13 1 0.00 0.05 -0.08 -0.08 0.07 -0.20 0.03 -0.06 -0.04 14 8 0.00 0.00 0.00 -0.06 0.07 -0.22 0.01 -0.02 -0.09 15 1 -0.10 -0.01 0.15 0.03 -0.13 -0.11 -0.12 0.00 0.04 16 1 -0.08 -0.01 0.34 -0.01 -0.03 -0.01 -0.05 -0.04 0.33 17 8 -0.16 -0.02 0.24 0.01 -0.16 0.00 -0.18 -0.01 0.16 18 1 0.08 0.01 0.34 0.01 0.03 0.00 0.05 0.04 0.32 19 1 0.10 0.01 0.15 -0.03 0.13 -0.11 0.12 0.00 0.04 20 8 0.15 0.02 0.24 0.00 0.16 0.00 0.18 0.01 0.15 21 1 0.03 -0.31 -0.16 0.35 0.04 -0.01 -0.01 0.38 0.04 22 1 0.01 -0.12 -0.15 0.12 0.04 0.11 0.00 0.14 0.03 23 8 0.02 -0.19 -0.22 0.18 0.01 0.00 -0.01 0.22 0.11 24 1 -0.03 0.31 -0.16 -0.35 -0.04 -0.01 0.01 -0.38 0.04 25 1 -0.01 0.12 -0.15 -0.13 -0.04 0.11 0.00 -0.14 0.03 26 8 -0.02 0.19 -0.22 -0.18 -0.01 0.00 0.01 -0.23 0.11 4 5 6 A A A Frequencies -- 46.5066 48.1367 79.9492 Red. masses -- 5.5407 5.9222 7.4967 Frc consts -- 0.0071 0.0081 0.0282 IR Inten -- 2.7913 7.5572 0.0113 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.05 0.00 -0.06 -0.13 0.00 0.00 0.00 0.03 2 8 0.05 -0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 0.03 3 1 0.02 0.05 0.02 0.01 0.07 -0.19 0.12 -0.09 0.01 4 1 0.01 0.00 0.05 0.00 0.03 -0.16 0.10 -0.09 0.01 5 8 -0.03 0.02 0.07 0.02 0.05 -0.23 0.14 -0.10 -0.03 6 1 0.01 0.00 -0.05 0.00 0.03 0.16 -0.10 0.09 0.01 7 1 0.02 0.04 -0.02 0.01 0.07 0.19 -0.12 0.09 0.01 8 8 -0.03 0.02 -0.08 0.02 0.05 0.23 -0.14 0.10 -0.03 9 1 -0.04 0.01 0.18 0.02 -0.01 0.01 0.12 0.11 -0.01 10 1 0.00 0.00 0.15 -0.02 0.02 0.06 0.11 0.10 0.03 11 8 -0.02 0.02 0.21 0.00 0.06 0.08 0.12 0.14 0.04 12 1 0.00 0.00 -0.15 -0.02 0.02 -0.05 -0.10 -0.10 0.03 13 1 -0.04 0.01 -0.18 0.02 -0.01 -0.01 -0.11 -0.11 -0.01 14 8 -0.02 0.01 -0.21 0.00 0.06 -0.07 -0.12 -0.14 0.04 15 1 0.11 0.06 0.02 -0.06 0.10 0.09 0.21 0.02 0.09 16 1 0.04 0.08 -0.33 -0.02 0.05 0.16 0.24 -0.02 0.12 17 8 0.18 0.09 -0.15 -0.09 0.14 0.07 0.26 -0.04 0.14 18 1 0.04 0.08 0.34 -0.02 0.05 -0.17 -0.24 0.03 0.12 19 1 0.11 0.06 -0.01 -0.07 0.10 -0.09 -0.21 -0.02 0.10 20 8 0.18 0.09 0.16 -0.10 0.14 -0.07 -0.26 0.04 0.14 21 1 -0.27 -0.22 0.01 0.14 -0.41 -0.02 0.02 0.12 -0.14 22 1 -0.10 -0.06 -0.08 0.05 -0.11 0.03 -0.02 0.14 -0.12 23 8 -0.15 -0.11 -0.05 0.09 -0.22 -0.12 0.04 0.18 -0.17 24 1 -0.26 -0.22 -0.01 0.14 -0.40 0.02 -0.02 -0.12 -0.14 25 1 -0.09 -0.06 0.08 0.05 -0.10 -0.03 0.02 -0.14 -0.12 26 8 -0.15 -0.11 0.05 0.09 -0.21 0.12 -0.04 -0.18 -0.17 7 8 9 A A A Frequencies -- 87.5406 93.0389 121.2068 Red. masses -- 6.8445 8.1704 6.7628 Frc consts -- 0.0309 0.0417 0.0585 IR Inten -- 2.7116 2.5642 1.9881 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.23 0.00 0.24 0.03 0.00 0.00 0.00 0.41 2 8 -0.02 0.27 0.00 0.29 0.03 0.00 0.00 0.00 0.41 3 1 0.14 0.04 -0.04 0.04 0.22 -0.01 0.13 0.18 -0.07 4 1 0.12 0.16 -0.05 0.12 0.18 -0.05 0.06 0.11 0.10 5 8 0.20 0.11 -0.06 0.06 0.22 -0.03 0.13 0.17 -0.10 6 1 0.12 0.16 0.05 0.12 0.18 0.05 -0.06 -0.11 0.10 7 1 0.13 0.05 0.04 0.05 0.22 0.01 -0.13 -0.18 -0.07 8 8 0.19 0.11 0.06 0.06 0.22 0.03 -0.13 -0.17 -0.10 9 1 -0.20 0.05 0.01 0.04 -0.17 -0.07 0.15 -0.14 -0.08 10 1 -0.15 0.11 0.04 0.16 -0.15 -0.08 0.08 -0.06 0.10 11 8 -0.19 0.05 0.02 0.11 -0.24 -0.10 0.12 -0.14 -0.10 12 1 -0.15 0.11 -0.04 0.16 -0.15 0.08 -0.07 0.06 0.10 13 1 -0.20 0.05 -0.01 0.04 -0.17 0.07 -0.15 0.14 -0.08 14 8 -0.19 0.05 -0.02 0.11 -0.24 0.10 -0.12 0.14 -0.10 15 1 -0.05 -0.10 0.01 -0.07 -0.04 -0.08 0.01 -0.04 -0.05 16 1 0.05 -0.29 0.00 -0.10 0.02 -0.01 0.04 -0.06 0.13 17 8 0.06 -0.19 0.02 -0.16 0.04 -0.10 -0.07 0.00 -0.01 18 1 0.05 -0.29 0.00 -0.09 0.02 0.01 -0.04 0.06 0.13 19 1 -0.05 -0.10 -0.01 -0.07 -0.04 0.08 -0.01 0.04 -0.04 20 8 0.06 -0.20 -0.02 -0.16 0.04 0.09 0.06 0.00 -0.01 21 1 -0.02 -0.11 0.11 -0.10 -0.03 0.02 0.04 0.19 -0.08 22 1 0.02 0.00 0.08 -0.08 0.07 0.02 -0.02 -0.06 -0.05 23 8 -0.04 -0.10 0.10 -0.16 -0.05 0.03 0.02 0.05 -0.01 24 1 -0.02 -0.11 -0.11 -0.10 -0.03 -0.02 -0.04 -0.19 -0.08 25 1 0.02 0.00 -0.09 -0.08 0.07 -0.02 0.02 0.06 -0.05 26 8 -0.04 -0.10 -0.10 -0.16 -0.04 -0.03 -0.02 -0.05 -0.01 10 11 12 A A A Frequencies -- 145.7597 148.6457 151.1686 Red. masses -- 6.2011 6.4584 6.9155 Frc consts -- 0.0776 0.0841 0.0931 IR Inten -- 2.0812 0.5451 32.1146 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.06 0.00 0.01 -0.03 -0.07 0.08 0.00 2 8 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.01 0.00 3 1 -0.09 -0.14 0.03 -0.18 0.05 -0.15 0.02 -0.09 0.10 4 1 -0.10 -0.17 0.02 -0.19 -0.10 -0.10 0.03 -0.08 0.04 5 8 -0.09 -0.15 0.02 -0.21 -0.03 -0.16 0.04 -0.09 0.07 6 1 0.09 0.17 0.03 0.22 0.09 -0.13 0.02 -0.09 -0.03 7 1 0.08 0.15 0.04 0.20 -0.09 -0.20 0.01 -0.08 -0.09 8 8 0.08 0.16 0.03 0.25 0.00 -0.20 0.02 -0.09 -0.06 9 1 -0.06 -0.12 0.20 0.10 -0.11 0.04 0.14 0.10 -0.22 10 1 0.09 -0.17 0.11 0.16 -0.15 0.01 -0.02 0.12 -0.14 11 8 0.03 -0.19 0.17 0.13 -0.15 0.01 0.05 0.16 -0.20 12 1 -0.09 0.17 0.11 -0.18 0.15 0.01 0.00 0.11 0.15 13 1 0.06 0.12 0.20 -0.10 0.12 0.04 0.16 0.09 0.23 14 8 -0.02 0.18 0.17 -0.14 0.16 0.01 0.07 0.15 0.21 15 1 -0.05 -0.05 0.04 0.15 -0.05 0.08 0.07 0.13 -0.06 16 1 -0.18 0.12 -0.16 0.13 -0.03 0.09 0.01 0.26 0.03 17 8 -0.11 0.05 -0.07 0.13 -0.06 0.09 0.02 0.12 0.03 18 1 0.20 -0.14 -0.17 -0.18 0.09 0.12 0.03 0.27 -0.05 19 1 0.06 0.05 0.04 -0.18 0.07 0.09 0.09 0.14 0.06 20 8 0.12 -0.06 -0.08 -0.17 0.09 0.11 0.03 0.12 -0.04 21 1 -0.06 -0.04 -0.06 -0.09 -0.02 0.07 -0.05 0.00 0.10 22 1 0.02 0.20 -0.11 0.11 -0.05 -0.04 -0.03 -0.17 0.09 23 8 0.05 0.17 -0.16 0.00 -0.08 0.10 -0.12 -0.20 0.19 24 1 0.06 0.04 -0.06 0.09 0.02 0.05 -0.07 -0.01 -0.10 25 1 -0.02 -0.19 -0.11 -0.08 0.02 -0.04 -0.03 -0.18 -0.09 26 8 -0.05 -0.16 -0.15 0.02 0.06 0.07 -0.13 -0.21 -0.20 13 14 15 A A A Frequencies -- 151.8412 156.2265 226.9647 Red. masses -- 6.2748 5.3860 1.5071 Frc consts -- 0.0852 0.0775 0.0457 IR Inten -- 8.9197 0.9191 41.7663 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 0.00 0.00 0.01 0.01 0.02 0.11 0.00 2 8 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.11 0.00 3 1 -0.14 0.17 -0.18 0.00 -0.15 0.13 -0.14 -0.03 0.12 4 1 -0.14 -0.01 -0.13 0.00 -0.11 0.07 -0.06 -0.01 -0.03 5 8 -0.19 0.07 -0.19 0.02 -0.14 0.09 -0.04 -0.01 -0.01 6 1 -0.10 0.01 0.12 0.02 0.11 0.06 -0.06 0.00 0.03 7 1 -0.11 0.16 0.16 0.02 0.12 0.10 -0.14 -0.03 -0.12 8 8 -0.15 0.08 0.16 0.00 0.13 0.07 -0.04 -0.01 0.01 9 1 0.10 0.00 -0.12 0.15 -0.01 -0.12 -0.03 -0.07 -0.03 10 1 0.11 0.00 -0.06 0.12 -0.02 -0.08 0.01 -0.03 0.02 11 8 0.12 0.00 -0.09 0.15 -0.01 -0.13 -0.01 -0.05 0.00 12 1 0.06 0.03 0.05 -0.13 0.02 -0.09 0.01 -0.03 -0.02 13 1 0.05 0.01 0.10 -0.16 0.01 -0.13 -0.03 -0.07 0.03 14 8 0.07 0.02 0.07 -0.16 0.02 -0.14 -0.01 -0.06 0.00 15 1 0.19 -0.01 0.06 0.10 0.12 -0.02 0.04 -0.01 0.07 16 1 0.27 -0.14 0.19 -0.07 0.41 -0.03 -0.29 0.42 -0.35 17 8 0.23 -0.10 0.14 -0.03 0.19 0.01 0.03 0.00 0.05 18 1 0.23 -0.18 -0.16 0.04 -0.39 -0.01 -0.30 0.45 0.37 19 1 0.14 -0.02 -0.05 -0.12 -0.11 -0.01 0.04 -0.01 -0.07 20 8 0.19 -0.11 -0.11 0.00 -0.17 0.03 0.03 0.00 -0.05 21 1 -0.05 0.01 -0.03 -0.16 -0.03 0.03 0.12 0.03 -0.01 22 1 -0.16 0.07 0.03 -0.12 0.06 0.01 0.00 -0.03 0.05 23 8 -0.16 0.01 -0.02 -0.20 -0.04 0.03 0.03 -0.02 0.01 24 1 -0.02 0.02 0.05 0.17 0.03 0.02 0.12 0.04 0.01 25 1 -0.16 0.08 -0.03 0.14 -0.08 0.01 0.00 -0.03 -0.05 26 8 -0.13 0.04 0.05 0.22 0.03 0.02 0.04 -0.02 -0.01 16 17 18 A A A Frequencies -- 237.9591 240.5264 249.0362 Red. masses -- 1.4577 3.1834 2.9108 Frc consts -- 0.0486 0.1085 0.1064 IR Inten -- 10.8226 1.8576 58.0434 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.07 0.34 0.00 0.01 0.00 0.01 0.20 2 8 0.01 0.00 -0.07 0.23 0.01 0.01 0.00 0.00 0.20 3 1 -0.07 -0.03 0.13 -0.06 0.08 -0.05 -0.16 -0.03 0.06 4 1 0.05 0.06 -0.05 -0.08 -0.05 0.01 -0.13 -0.08 0.03 5 8 0.06 0.03 -0.02 -0.14 0.01 0.03 -0.11 -0.05 -0.05 6 1 -0.06 -0.06 -0.05 -0.07 -0.04 0.00 0.13 0.08 0.03 7 1 0.05 0.03 0.13 -0.06 0.07 0.03 0.17 0.03 0.06 8 8 -0.07 -0.03 -0.02 -0.13 0.02 -0.03 0.11 0.05 -0.05 9 1 -0.01 -0.07 -0.03 0.00 -0.01 -0.09 -0.01 0.05 -0.08 10 1 0.01 -0.05 -0.01 -0.05 0.11 0.03 -0.11 0.13 0.06 11 8 0.00 -0.05 0.02 -0.03 0.10 0.04 -0.07 0.11 -0.04 12 1 -0.01 0.05 -0.01 -0.04 0.10 -0.03 0.11 -0.13 0.06 13 1 0.01 0.07 -0.02 0.00 -0.02 0.09 0.00 -0.05 -0.08 14 8 0.00 0.05 0.01 -0.03 0.09 -0.04 0.07 -0.12 -0.04 15 1 0.03 -0.02 0.07 -0.09 -0.03 -0.03 -0.04 -0.03 -0.01 16 1 -0.31 0.43 -0.38 0.05 -0.25 0.07 -0.29 0.31 -0.33 17 8 0.02 -0.01 0.04 -0.04 -0.06 -0.04 -0.01 -0.07 0.02 18 1 0.30 -0.43 -0.36 0.02 -0.20 -0.02 0.30 -0.31 -0.34 19 1 -0.03 0.02 0.06 -0.09 -0.03 0.02 0.05 0.03 -0.01 20 8 -0.02 0.00 0.04 -0.03 -0.06 0.04 0.01 0.07 0.02 21 1 0.11 0.12 -0.05 0.36 0.31 -0.13 0.01 0.12 -0.06 22 1 0.02 -0.06 0.00 0.04 -0.11 0.05 0.00 0.03 -0.06 23 8 0.03 -0.02 0.02 0.06 -0.06 0.04 -0.04 0.02 -0.01 24 1 -0.08 -0.10 -0.04 0.37 0.31 0.13 -0.01 -0.12 -0.06 25 1 -0.02 0.05 0.00 0.04 -0.12 -0.05 0.00 -0.03 -0.06 26 8 -0.02 0.01 0.02 0.06 -0.06 -0.04 0.04 -0.02 -0.01 19 20 21 A A A Frequencies -- 255.5501 261.6267 264.3470 Red. masses -- 2.4408 1.1502 1.3395 Frc consts -- 0.0939 0.0464 0.0551 IR Inten -- 162.4135 34.1647 174.4291 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.29 0.00 -0.01 0.01 0.01 -0.06 0.01 0.00 2 8 -0.04 0.17 0.00 -0.01 0.00 0.01 -0.06 0.00 0.00 3 1 0.03 0.05 -0.09 0.03 0.00 -0.04 0.05 -0.01 -0.03 4 1 -0.08 -0.04 0.05 0.00 -0.03 0.01 0.02 0.01 0.01 5 8 -0.08 -0.01 0.04 -0.01 -0.02 0.00 0.04 0.00 0.00 6 1 -0.08 -0.04 -0.05 0.00 0.03 0.00 0.02 0.00 -0.01 7 1 0.03 0.05 0.09 -0.03 0.00 -0.03 0.06 -0.01 0.04 8 8 -0.09 -0.01 -0.04 0.01 0.02 0.00 0.04 -0.01 0.00 9 1 -0.03 -0.02 0.09 -0.04 -0.14 -0.15 -0.04 -0.13 -0.13 10 1 0.03 -0.07 0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.01 11 8 -0.01 -0.10 -0.01 -0.03 -0.02 0.02 -0.02 -0.04 0.01 12 1 0.03 -0.07 -0.01 0.02 0.01 0.01 -0.02 -0.04 -0.01 13 1 -0.04 -0.02 -0.07 0.04 0.12 -0.14 -0.05 -0.15 0.15 14 8 -0.01 -0.10 0.01 0.03 0.01 0.02 -0.03 -0.04 -0.01 15 1 0.06 0.06 0.00 0.01 0.02 0.05 0.03 0.03 0.06 16 1 0.32 -0.28 0.37 0.09 -0.11 0.09 0.07 -0.07 0.07 17 8 0.03 0.08 0.00 0.01 0.04 0.00 0.02 0.05 0.01 18 1 0.31 -0.27 -0.35 -0.07 0.09 0.07 0.08 -0.08 -0.08 19 1 0.06 0.06 0.00 -0.01 -0.02 0.04 0.03 0.03 -0.07 20 8 0.03 0.08 0.00 -0.01 -0.03 0.00 0.03 0.06 -0.01 21 1 -0.12 -0.19 0.12 0.43 0.48 -0.24 0.33 0.44 -0.22 22 1 0.06 -0.07 0.03 -0.02 -0.03 -0.01 -0.03 -0.02 -0.04 23 8 0.07 -0.02 0.04 -0.02 -0.03 -0.01 -0.04 -0.01 -0.01 24 1 -0.09 -0.15 -0.10 -0.39 -0.43 -0.22 0.39 0.50 0.26 25 1 0.06 -0.07 -0.03 0.02 0.02 0.00 -0.03 -0.02 0.04 26 8 0.07 -0.02 -0.04 0.02 0.03 0.00 -0.04 -0.02 0.02 22 23 24 A A A Frequencies -- 294.3499 308.9085 321.0772 Red. masses -- 6.6650 5.1772 5.8082 Frc consts -- 0.3402 0.2911 0.3528 IR Inten -- 6.7041 33.0398 47.2674 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 -0.01 -0.09 -0.31 -0.36 0.00 2 8 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.21 -0.22 0.00 3 1 -0.12 0.27 0.13 -0.06 0.00 0.04 -0.07 0.21 0.13 4 1 -0.05 0.23 0.07 -0.02 0.11 -0.03 0.00 0.27 0.08 5 8 -0.14 0.25 0.16 -0.02 0.07 0.04 -0.05 0.25 0.13 6 1 0.05 -0.23 0.07 0.02 -0.11 -0.03 0.00 0.27 -0.08 7 1 0.12 -0.27 0.13 0.06 0.01 0.04 -0.07 0.21 -0.13 8 8 0.14 -0.26 0.16 0.02 -0.06 0.04 -0.05 0.25 -0.13 9 1 -0.14 -0.02 -0.04 0.21 0.02 -0.03 0.08 -0.07 0.01 10 1 0.00 -0.01 -0.06 0.23 0.05 0.03 -0.07 -0.10 0.02 11 8 -0.06 -0.06 -0.03 0.24 0.11 0.12 0.00 -0.02 0.00 12 1 0.00 0.01 -0.06 -0.23 -0.05 0.03 -0.07 -0.10 -0.02 13 1 0.14 0.02 -0.04 -0.22 -0.01 -0.03 0.08 -0.07 -0.01 14 8 0.06 0.06 -0.03 -0.24 -0.11 0.12 0.00 -0.02 0.00 15 1 0.05 0.04 0.07 -0.09 -0.18 -0.08 0.02 0.00 0.02 16 1 0.01 0.05 -0.05 -0.15 -0.06 -0.12 -0.04 0.06 -0.07 17 8 0.08 0.01 0.06 -0.11 -0.15 -0.08 0.05 -0.03 0.03 18 1 0.00 -0.05 -0.05 0.15 0.06 -0.12 -0.04 0.06 0.08 19 1 -0.04 -0.04 0.07 0.09 0.18 -0.08 0.02 0.00 -0.02 20 8 -0.08 -0.01 0.06 0.11 0.15 -0.08 0.04 -0.03 -0.03 21 1 -0.12 0.09 -0.12 0.17 0.29 -0.15 0.11 -0.03 0.07 22 1 -0.19 0.13 -0.11 -0.06 -0.02 -0.03 0.15 -0.06 0.06 23 8 -0.15 0.13 -0.13 -0.08 -0.02 -0.01 0.11 -0.09 0.09 24 1 0.12 -0.09 -0.12 -0.18 -0.31 -0.16 0.11 -0.03 -0.07 25 1 0.19 -0.13 -0.11 0.06 0.02 -0.03 0.15 -0.06 -0.06 26 8 0.15 -0.13 -0.14 0.08 0.02 -0.01 0.11 -0.09 -0.09 25 26 27 A A A Frequencies -- 332.5829 443.6698 446.3366 Red. masses -- 5.4421 1.0428 1.0463 Frc consts -- 0.3547 0.1209 0.1228 IR Inten -- 39.5535 48.5308 0.7104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.28 0.00 -0.08 0.37 0.00 0.00 -0.01 0.00 2 8 -0.21 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 1 -0.05 -0.09 -0.03 0.07 0.09 -0.02 -0.08 -0.03 0.10 4 1 -0.09 0.07 -0.02 0.01 -0.06 0.09 0.00 0.01 -0.01 5 8 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.09 0.07 0.02 0.01 -0.06 -0.09 0.00 -0.01 0.00 7 1 -0.05 -0.09 0.03 0.08 0.09 0.03 0.07 0.03 0.10 8 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.22 -0.01 0.01 -0.04 -0.02 -0.08 0.02 0.06 0.13 10 1 0.26 0.00 0.07 0.04 -0.03 -0.11 -0.03 0.00 0.03 11 8 0.25 0.06 0.12 0.02 0.00 0.00 -0.02 0.00 0.01 12 1 0.25 -0.01 -0.07 0.05 -0.03 0.11 0.03 0.00 0.02 13 1 0.22 -0.01 -0.01 -0.04 -0.03 0.09 -0.01 -0.06 0.12 14 8 0.24 0.05 -0.12 0.02 0.00 0.01 0.02 0.00 0.01 15 1 -0.04 -0.16 -0.08 -0.22 0.06 0.26 0.22 -0.05 -0.30 16 1 -0.06 -0.06 -0.02 -0.17 -0.33 -0.25 0.19 0.34 0.28 17 8 -0.10 -0.11 -0.07 0.01 0.02 0.01 -0.01 -0.02 -0.01 18 1 -0.06 -0.06 0.02 -0.18 -0.35 0.27 -0.18 -0.31 0.26 19 1 -0.03 -0.16 0.07 -0.23 0.07 -0.28 -0.21 0.05 -0.28 20 8 -0.10 -0.10 0.07 0.01 0.02 -0.01 0.01 0.02 -0.01 21 1 0.12 0.22 -0.10 0.08 -0.11 0.06 -0.17 0.19 -0.09 22 1 0.00 -0.05 -0.03 -0.02 0.07 0.08 0.04 -0.13 -0.16 23 8 -0.03 -0.05 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 24 1 0.12 0.22 0.10 0.09 -0.12 -0.06 0.16 -0.18 -0.09 25 1 0.00 -0.05 0.03 -0.02 0.08 -0.09 -0.04 0.13 -0.16 26 8 -0.03 -0.05 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 464.1746 469.6807 481.7652 Red. masses -- 1.0517 1.0541 1.0963 Frc consts -- 0.1335 0.1370 0.1499 IR Inten -- 136.6114 36.1189 45.0162 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.11 0.00 0.01 0.00 0.00 0.76 0.34 0.00 2 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 3 1 0.03 -0.03 -0.11 -0.03 -0.06 -0.05 0.06 0.07 -0.04 4 1 0.01 0.04 -0.09 -0.04 0.05 -0.04 -0.07 -0.06 0.21 5 8 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 6 1 0.01 0.04 0.09 0.04 -0.05 -0.04 -0.07 -0.06 -0.21 7 1 0.03 -0.03 0.11 0.02 0.06 -0.06 0.06 0.07 0.04 8 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 9 1 -0.01 0.05 0.05 -0.02 -0.02 -0.03 0.11 -0.04 0.02 10 1 0.01 -0.01 -0.04 0.01 0.02 0.02 -0.08 -0.01 0.13 11 8 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 12 1 0.01 -0.01 0.04 -0.01 -0.02 0.02 -0.08 -0.01 -0.13 13 1 -0.01 0.05 -0.06 0.03 0.02 -0.03 0.11 -0.04 -0.02 14 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 15 1 -0.08 0.03 0.11 0.14 -0.05 -0.15 0.00 0.00 -0.02 16 1 -0.08 -0.10 -0.11 0.09 0.23 0.14 -0.03 0.04 -0.02 17 8 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 18 1 -0.09 -0.11 0.12 -0.09 -0.22 0.13 -0.03 0.04 0.02 19 1 -0.09 0.03 -0.11 -0.14 0.05 -0.14 0.00 0.00 0.02 20 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 21 1 -0.38 0.25 -0.12 0.39 -0.26 0.12 -0.15 0.09 -0.04 22 1 0.07 -0.25 -0.27 -0.08 0.25 0.28 0.06 -0.05 -0.12 23 8 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 24 1 -0.40 0.26 0.13 -0.37 0.24 0.12 -0.15 0.09 0.04 25 1 0.07 -0.27 0.29 0.07 -0.24 0.26 0.06 -0.05 0.12 26 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 489.0883 642.5043 671.2684 Red. masses -- 1.1108 1.0249 1.0475 Frc consts -- 0.1565 0.2493 0.2781 IR Inten -- 133.6124 0.1400 31.0679 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.71 0.00 0.00 0.00 -0.02 0.15 -0.20 0.00 2 8 0.03 -0.06 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 3 1 0.01 0.06 0.03 0.08 0.27 0.13 0.00 0.24 0.23 4 1 0.00 -0.05 0.09 0.20 -0.18 0.04 0.16 -0.16 0.05 5 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.05 -0.09 -0.20 0.18 0.04 0.16 -0.16 -0.05 7 1 0.01 0.06 -0.03 -0.08 -0.27 0.14 0.00 0.24 -0.23 8 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.10 0.10 0.08 0.33 -0.21 -0.02 -0.18 0.32 0.28 10 1 0.06 -0.06 -0.21 -0.22 -0.19 0.11 0.11 0.09 -0.06 11 8 -0.01 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 12 1 0.06 -0.06 0.21 0.22 0.19 0.11 0.12 0.09 0.06 13 1 -0.10 0.10 -0.08 -0.33 0.21 -0.01 -0.19 0.33 -0.29 14 8 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 15 1 0.08 0.00 -0.16 -0.06 0.10 -0.11 -0.07 0.07 -0.04 16 1 0.06 0.20 0.10 0.00 0.02 0.01 -0.01 -0.05 -0.02 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.06 0.19 -0.10 0.00 -0.02 0.01 -0.02 -0.05 0.02 19 1 0.08 0.00 0.16 0.07 -0.10 -0.11 -0.07 0.07 0.04 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 -0.02 0.07 -0.04 0.01 -0.04 0.02 0.08 0.07 -0.04 22 1 0.00 -0.05 -0.03 0.12 0.17 -0.05 -0.12 -0.13 0.07 23 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 24 1 -0.02 0.07 0.04 -0.01 0.04 0.02 0.09 0.08 0.05 25 1 0.00 -0.05 0.03 -0.12 -0.17 -0.05 -0.12 -0.13 -0.07 26 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 675.6078 687.9098 702.6982 Red. masses -- 1.0338 1.0516 1.0474 Frc consts -- 0.2780 0.2932 0.3047 IR Inten -- 0.0563 43.1908 49.1038 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.20 -0.11 0.00 0.02 -0.01 0.01 2 8 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.01 3 1 0.23 0.24 -0.15 0.30 0.24 -0.25 -0.28 -0.02 0.43 4 1 0.08 -0.15 0.13 0.11 -0.14 0.07 0.04 0.00 -0.06 5 8 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.02 6 1 -0.08 0.15 0.13 0.10 -0.13 -0.07 -0.07 0.03 -0.06 7 1 -0.25 -0.24 -0.17 0.30 0.22 0.27 0.33 -0.03 0.54 8 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 9 1 -0.11 0.32 0.34 0.25 -0.01 0.20 -0.13 0.21 0.18 10 1 0.07 -0.02 -0.14 -0.16 -0.16 0.05 0.09 0.03 -0.11 11 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 -0.06 0.03 -0.14 -0.17 -0.16 -0.07 -0.03 0.03 -0.09 13 1 0.10 -0.31 0.34 0.26 -0.04 -0.17 0.04 -0.15 0.16 14 8 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 15 1 -0.08 0.10 -0.10 -0.09 0.13 -0.14 -0.06 0.05 0.01 16 1 -0.05 0.07 -0.05 -0.05 0.10 -0.05 0.03 -0.15 0.01 17 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 18 1 0.06 -0.08 -0.06 -0.05 0.10 0.04 -0.04 0.17 0.02 19 1 0.08 -0.10 -0.11 -0.08 0.12 0.13 0.08 -0.08 -0.02 20 8 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.13 0.05 -0.03 0.08 0.01 -0.01 0.13 0.00 0.00 22 1 -0.03 -0.01 0.04 0.04 0.09 -0.01 0.07 0.13 -0.02 23 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 24 1 -0.13 -0.05 -0.03 0.07 0.00 0.01 -0.11 0.00 0.00 25 1 0.03 0.00 0.04 0.04 0.08 0.01 -0.06 -0.11 -0.02 26 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 706.0242 723.3349 737.2188 Red. masses -- 1.0416 1.0380 1.0391 Frc consts -- 0.3059 0.3200 0.3327 IR Inten -- 69.3655 38.1840 0.1220 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.04 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 2 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.21 0.16 0.48 0.22 0.25 -0.12 -0.07 -0.28 -0.16 4 1 0.15 -0.12 -0.02 0.16 -0.16 0.05 -0.11 0.20 -0.18 5 8 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 6 1 0.13 -0.12 0.00 0.17 -0.16 -0.05 0.10 -0.20 -0.18 7 1 -0.12 0.16 -0.35 0.21 0.26 0.09 0.07 0.28 -0.15 8 8 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 9 1 0.22 -0.21 -0.10 -0.19 -0.15 -0.36 0.29 0.08 0.35 10 1 -0.14 -0.14 0.04 0.13 0.15 0.01 -0.19 -0.13 0.13 11 8 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 12 1 -0.15 -0.14 -0.07 0.13 0.16 0.00 0.18 0.13 0.13 13 1 0.24 -0.26 0.15 -0.20 -0.15 0.36 -0.28 -0.08 0.34 14 8 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 15 1 -0.07 0.09 -0.06 0.12 -0.13 0.05 -0.09 0.10 -0.03 16 1 0.05 -0.10 0.04 0.00 0.13 0.02 -0.03 -0.07 -0.04 17 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 18 1 0.04 -0.05 -0.04 0.01 0.13 -0.03 0.03 0.07 -0.04 19 1 -0.05 0.07 0.06 0.12 -0.13 -0.05 0.09 -0.09 -0.03 20 8 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 21 1 -0.09 0.01 0.00 -0.11 -0.04 0.03 0.07 0.06 -0.04 22 1 -0.06 -0.09 0.01 -0.09 -0.13 0.03 0.00 0.02 0.01 23 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 24 1 -0.12 0.01 0.00 -0.11 -0.04 -0.03 -0.07 -0.06 -0.04 25 1 -0.08 -0.12 -0.02 -0.08 -0.12 -0.03 0.01 -0.01 0.01 26 8 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 871.3190 911.3374 944.9493 Red. masses -- 1.0386 1.0453 1.0479 Frc consts -- 0.4646 0.5115 0.5513 IR Inten -- 8.5990 91.5855 51.5843 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.16 -0.19 0.00 0.21 -0.19 0.00 2 8 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.02 0.00 3 1 0.09 0.04 -0.09 -0.04 0.12 0.17 -0.01 -0.03 -0.02 4 1 0.21 0.00 -0.28 -0.11 -0.10 0.30 -0.08 0.04 0.04 5 8 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.21 0.00 -0.28 -0.11 -0.10 -0.30 -0.07 0.05 0.00 7 1 -0.09 -0.04 -0.09 -0.04 0.12 -0.16 0.00 -0.05 0.05 8 8 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 9 1 -0.07 0.09 0.06 -0.07 0.01 -0.04 -0.13 -0.06 -0.17 10 1 0.05 0.19 0.17 0.07 0.08 -0.01 0.07 -0.14 -0.31 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 12 1 -0.05 -0.19 0.18 0.06 0.08 0.00 0.09 -0.17 0.38 13 1 0.07 -0.09 0.06 -0.07 0.01 0.03 -0.15 -0.07 0.20 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 15 1 0.14 -0.20 0.17 0.03 -0.04 0.04 -0.21 0.30 -0.26 16 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.03 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.01 19 1 -0.14 0.20 0.17 0.04 -0.05 -0.04 -0.24 0.34 0.30 20 8 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 21 1 -0.02 0.04 -0.02 -0.06 0.04 -0.02 -0.03 -0.01 0.01 22 1 0.28 0.29 -0.15 0.35 0.36 -0.19 0.01 0.00 -0.01 23 8 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 24 1 0.01 -0.04 -0.02 -0.05 0.04 0.02 -0.05 -0.01 -0.01 25 1 -0.28 -0.29 -0.15 0.35 0.36 0.19 0.05 0.04 0.03 26 8 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 947.8701 1013.9359 1052.4527 Red. masses -- 1.0638 1.0417 1.0436 Frc consts -- 0.5631 0.6310 0.6811 IR Inten -- 301.2786 14.3818 187.9329 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 -0.03 0.00 0.00 -0.01 0.22 0.14 0.00 2 8 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.03 0.00 0.00 3 1 -0.02 0.12 0.13 -0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 -0.03 -0.09 0.18 -0.24 -0.01 0.38 0.32 -0.02 -0.44 5 8 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 6 1 0.04 0.08 0.18 0.24 0.01 0.37 0.33 -0.02 0.45 7 1 0.02 -0.11 0.12 0.01 0.07 -0.03 0.01 0.07 -0.03 8 8 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 9 1 0.12 0.06 0.17 0.10 0.01 0.09 0.00 0.01 0.01 10 1 -0.08 0.21 0.43 -0.03 -0.16 -0.21 0.02 -0.06 -0.15 11 8 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.00 12 1 0.07 -0.17 0.36 0.04 0.17 -0.22 0.02 -0.07 0.15 13 1 -0.09 -0.05 0.14 -0.10 -0.01 0.09 0.00 0.01 -0.01 14 8 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.16 -0.23 0.20 0.16 -0.22 0.20 0.05 -0.07 0.06 16 1 0.00 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 17 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.04 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 19 1 -0.12 0.17 0.15 -0.16 0.23 0.20 0.05 -0.07 -0.07 20 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.07 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 22 1 -0.20 -0.19 0.10 0.18 0.20 -0.09 0.22 0.24 -0.11 23 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 -0.06 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.01 25 1 0.20 0.19 0.10 -0.19 -0.21 -0.10 0.21 0.23 0.11 26 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1058.5864 1059.5622 1673.0344 Red. masses -- 1.0435 1.0441 1.0752 Frc consts -- 0.6889 0.6907 1.7732 IR Inten -- 115.9023 77.1911 107.6713 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.16 -0.01 -0.08 0.13 -0.02 0.01 -0.02 0.00 2 8 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 3 1 0.00 -0.03 -0.02 0.00 -0.03 -0.01 -0.03 -0.06 -0.02 4 1 -0.20 0.00 0.29 -0.15 0.06 0.11 0.06 -0.06 0.03 5 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.10 -0.06 0.04 0.21 -0.01 0.29 0.05 -0.06 -0.03 7 1 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.02 -0.05 0.02 8 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 9 1 0.02 0.00 0.02 -0.10 -0.02 -0.08 0.11 -0.06 0.02 10 1 0.00 -0.08 -0.13 0.10 0.42 0.47 0.11 0.10 -0.08 11 8 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.01 12 1 -0.10 -0.43 0.48 -0.02 0.00 -0.03 0.13 0.11 0.09 13 1 0.10 0.02 -0.08 0.00 0.00 0.00 0.13 -0.07 -0.02 14 8 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 15 1 0.04 -0.05 0.05 -0.25 0.35 -0.31 0.32 -0.07 -0.35 16 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.13 -0.27 -0.19 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.03 18 1 0.01 0.02 -0.02 0.00 0.01 0.00 -0.15 -0.31 0.22 19 1 0.25 -0.35 -0.30 0.01 -0.02 -0.01 0.37 -0.08 0.40 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 21 1 0.00 0.01 0.00 -0.02 0.02 -0.01 0.07 -0.05 0.03 22 1 0.06 0.06 -0.03 0.18 0.19 -0.10 0.02 -0.07 -0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 24 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.03 25 1 -0.17 -0.18 -0.10 -0.10 -0.10 -0.05 0.02 -0.07 0.10 26 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1674.8998 1678.2583 1681.9218 Red. masses -- 1.0751 1.0738 1.0727 Frc consts -- 1.7770 1.7819 1.7879 IR Inten -- 54.0890 0.8816 88.5689 Atom AN X Y Z X Y Z X Y Z 1 1 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 1 -0.05 -0.10 -0.02 -0.07 -0.15 -0.04 -0.04 -0.05 0.01 4 1 0.06 -0.09 0.06 0.14 -0.16 0.08 0.06 -0.07 0.03 5 8 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 6 1 -0.07 0.10 0.07 -0.14 0.16 0.08 0.06 -0.07 -0.03 7 1 0.05 0.11 -0.03 0.07 0.15 -0.03 -0.04 -0.05 -0.01 8 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 9 1 -0.18 0.09 -0.04 -0.10 0.04 -0.03 0.00 0.00 0.00 10 1 -0.17 -0.14 0.13 -0.09 -0.07 0.07 0.00 0.00 0.00 11 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.12 0.12 0.09 0.07 0.07 0.00 0.00 0.00 13 1 0.16 -0.08 -0.04 0.11 -0.04 -0.03 0.00 0.00 0.00 14 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.35 0.09 0.36 0.17 -0.03 -0.19 -0.11 0.03 0.11 16 1 0.14 0.28 0.20 -0.07 -0.15 -0.10 0.04 0.08 0.06 17 8 0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 18 1 -0.12 -0.24 0.18 0.06 0.13 -0.09 0.04 0.08 -0.06 19 1 0.30 -0.08 0.32 -0.15 0.03 -0.18 -0.10 0.03 -0.10 20 8 -0.01 0.02 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 21 1 -0.07 0.06 -0.03 -0.25 0.18 -0.09 0.31 -0.23 0.11 22 1 -0.02 0.08 0.10 -0.10 0.23 0.35 0.13 -0.29 -0.44 23 8 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.02 24 1 0.06 -0.05 -0.02 0.25 -0.19 -0.09 0.31 -0.23 -0.11 25 1 0.01 -0.06 0.08 0.10 -0.24 0.35 0.13 -0.29 0.44 26 8 -0.01 0.01 0.00 -0.02 0.03 -0.01 -0.03 0.03 -0.02 52 53 54 A A A Frequencies -- 1693.5300 1716.5398 1721.2834 Red. masses -- 1.0674 1.0661 1.0638 Frc consts -- 1.8037 1.8508 1.8571 IR Inten -- 3.7783 74.1308 75.4028 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.03 0.02 0.00 0.02 -0.03 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.08 0.23 0.09 0.15 0.38 0.13 -0.03 -0.08 -0.03 4 1 -0.18 0.20 -0.12 -0.34 0.35 -0.18 0.05 -0.06 0.05 5 8 0.00 -0.02 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 6 1 0.18 -0.20 -0.12 -0.34 0.35 0.18 0.05 -0.06 -0.05 7 1 -0.08 -0.24 0.10 0.15 0.38 -0.13 -0.03 -0.08 0.03 8 8 0.00 0.02 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.20 -0.08 0.07 0.10 -0.04 0.03 0.36 -0.15 0.12 10 1 0.17 0.15 -0.12 0.08 0.06 -0.07 0.34 0.31 -0.20 11 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 12 1 -0.18 -0.15 -0.12 0.08 0.06 0.07 0.34 0.31 0.20 13 1 -0.21 0.08 0.07 0.09 -0.03 -0.03 0.37 -0.15 -0.12 14 8 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 15 1 -0.10 0.01 0.12 0.03 -0.03 0.00 -0.15 0.04 0.13 16 1 0.04 0.09 0.06 -0.01 -0.01 -0.01 0.05 0.10 0.07 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.04 -0.09 0.06 -0.01 -0.01 0.01 0.05 0.10 -0.07 19 1 0.10 -0.01 0.12 0.03 -0.03 0.00 -0.14 0.04 -0.12 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 21 1 -0.19 0.14 -0.07 0.06 -0.04 0.02 -0.03 0.03 -0.01 22 1 -0.10 0.18 0.29 0.01 -0.07 -0.07 -0.04 0.02 0.07 23 8 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.19 -0.14 -0.07 0.06 -0.04 -0.02 -0.03 0.03 0.01 25 1 0.09 -0.18 0.28 0.01 -0.08 0.07 -0.04 0.02 -0.07 26 8 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1754.1112 3021.3357 3030.8764 Red. masses -- 1.0612 1.0729 1.0737 Frc consts -- 1.9239 5.7706 5.8115 IR Inten -- 0.2636 1978.1614 2.3180 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 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 1 0.11 0.26 0.09 -0.02 0.01 -0.01 -0.01 -0.01 0.00 4 1 -0.26 0.26 -0.11 -0.03 -0.03 -0.02 0.24 0.30 0.18 5 8 0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.25 -0.26 -0.11 -0.02 -0.03 0.01 -0.27 -0.33 0.20 7 1 -0.11 -0.26 0.09 -0.02 0.01 0.01 0.01 0.01 0.00 8 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 -0.27 0.11 -0.09 0.00 0.02 -0.01 0.00 -0.01 0.01 10 1 -0.27 -0.25 0.14 0.47 -0.38 0.26 -0.35 0.28 -0.20 11 8 0.03 0.01 0.00 -0.03 0.03 -0.02 0.02 -0.02 0.01 12 1 0.27 0.25 0.14 0.47 -0.37 -0.26 0.36 -0.28 -0.20 13 1 0.27 -0.11 -0.09 0.00 0.02 0.01 0.00 0.01 0.01 14 8 -0.03 -0.01 0.00 -0.03 0.03 0.02 -0.02 0.02 0.01 15 1 0.09 -0.04 -0.06 0.15 0.19 0.09 -0.11 -0.14 -0.07 16 1 -0.03 -0.05 -0.04 -0.01 -0.01 0.00 0.01 0.01 0.00 17 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 18 1 0.03 0.05 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 1 -0.09 0.04 -0.06 0.14 0.18 -0.09 0.11 0.14 -0.07 20 8 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.02 0.03 -0.01 -0.04 0.02 -0.03 0.11 -0.06 0.08 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 -0.02 -0.04 0.00 -0.04 0.02 0.03 -0.10 0.05 0.07 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 3048.5567 3180.5241 3217.1453 Red. masses -- 1.0723 1.0653 1.0663 Frc consts -- 5.8718 6.3493 6.5022 IR Inten -- 1459.3611 796.1409 2372.1535 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 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 1 -0.02 0.00 -0.01 -0.06 0.03 -0.04 -0.03 0.01 -0.02 4 1 0.38 0.48 0.28 0.12 0.15 0.09 0.04 0.05 0.03 5 8 -0.03 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.37 0.46 -0.27 -0.11 -0.14 0.08 0.05 0.07 -0.04 7 1 -0.02 0.00 0.01 0.06 -0.03 -0.03 -0.03 0.02 0.02 8 8 -0.02 -0.03 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.02 0.01 0.03 0.06 -0.03 0.02 0.02 -0.01 10 1 0.02 -0.02 0.01 0.04 -0.03 0.02 -0.19 0.16 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 0.05 -0.04 -0.03 -0.06 0.04 0.03 -0.16 0.14 0.09 13 1 -0.01 -0.02 -0.01 -0.03 -0.06 -0.03 0.02 0.02 0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.06 -0.03 0.34 0.42 0.20 0.38 0.47 0.22 16 1 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.04 -0.01 0.02 17 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.02 -0.03 -0.02 18 1 0.00 0.00 0.00 0.03 0.01 0.01 -0.04 -0.01 -0.02 19 1 -0.04 -0.05 0.02 -0.31 -0.39 0.19 0.39 0.48 -0.23 20 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.02 21 1 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 22 1 -0.17 0.09 -0.12 0.26 -0.15 0.19 -0.04 0.02 -0.03 23 8 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 25 1 -0.17 0.09 0.13 -0.26 0.15 0.19 0.00 0.00 0.00 26 8 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3242.9776 3247.6888 3260.1368 Red. masses -- 1.0643 1.0658 1.0653 Frc consts -- 6.5949 6.6231 6.6708 IR Inten -- 309.5433 2019.7043 59.4172 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 0.00 0.02 -0.02 0.01 -0.01 -0.01 -0.01 4 1 -0.05 -0.07 -0.04 0.13 0.15 0.09 0.29 0.35 0.21 5 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 6 1 0.05 0.07 -0.04 0.14 0.17 -0.10 -0.28 -0.35 0.20 7 1 -0.02 0.01 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.01 8 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 9 1 0.00 -0.03 0.02 0.02 0.03 -0.02 0.00 0.01 0.00 10 1 -0.25 0.21 -0.14 0.04 -0.03 0.02 0.25 -0.20 0.14 11 8 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 12 1 0.26 -0.21 -0.15 0.05 -0.04 -0.03 -0.25 0.20 0.14 13 1 0.00 0.02 0.02 0.02 0.03 0.02 0.00 0.00 0.00 14 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 15 1 0.21 0.26 0.12 0.01 0.02 0.01 0.01 0.01 0.00 16 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.24 -0.30 0.14 0.01 0.02 -0.01 0.00 -0.01 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.03 -0.01 -0.01 -0.05 0.01 0.01 0.03 22 1 -0.34 0.19 -0.24 0.49 -0.28 0.35 -0.26 0.15 -0.19 23 8 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.02 -0.01 0.01 24 1 -0.01 -0.01 0.03 -0.01 -0.01 0.05 -0.01 -0.01 0.03 25 1 0.34 -0.19 -0.24 0.48 -0.27 -0.35 0.27 -0.16 -0.20 26 8 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.02 0.01 0.01 64 65 66 A A A Frequencies -- 3634.5856 3636.1663 3641.2286 Red. masses -- 1.0653 1.0660 1.0657 Frc consts -- 8.2915 8.3042 8.3247 IR Inten -- 533.1068 226.5813 598.4021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 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 1 0.00 0.00 0.00 -0.12 0.07 -0.07 0.71 -0.41 0.44 4 1 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 5 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.03 6 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 7 1 -0.01 0.01 0.01 0.08 -0.05 -0.05 0.25 -0.15 -0.16 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 9 1 0.33 0.56 -0.40 -0.27 -0.46 0.33 -0.03 -0.05 0.04 10 1 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.01 11 8 -0.02 -0.03 0.03 0.02 0.03 -0.02 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.47 0.34 0.32 0.55 0.40 0.04 0.06 0.05 14 8 -0.02 -0.03 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.04 0.05 0.02 16 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 19 1 -0.02 -0.02 0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.04 0.02 -0.03 0.03 -0.02 0.02 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 25 1 -0.03 0.02 0.02 -0.04 0.02 0.02 -0.04 0.03 0.03 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3644.1577 3830.3485 3854.9395 Red. masses -- 1.0664 1.0661 1.0654 Frc consts -- 8.3436 9.2159 9.3284 IR Inten -- 313.5530 2.4124 12.6945 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 3 1 -0.24 0.14 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.71 -0.41 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.07 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.04 -0.07 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.04 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.20 -0.44 22 1 -0.04 0.03 -0.03 0.00 0.00 0.00 -0.02 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 24 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.36 0.79 25 1 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.04 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 70 71 72 A A A Frequencies -- 3855.2245 3858.7550 3858.9545 Red. masses -- 1.0655 1.0654 1.0654 Frc consts -- 9.3301 9.3463 9.3474 IR Inten -- 50.4032 39.0654 21.1611 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 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 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -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 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.04 0.04 0.00 -0.01 -0.01 16 1 -0.03 0.00 0.02 0.79 0.05 -0.58 -0.13 -0.01 0.09 17 8 0.00 0.00 0.00 -0.05 -0.01 0.03 0.01 0.00 -0.01 18 1 0.02 0.00 0.02 0.13 0.01 0.09 0.80 0.06 0.58 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.04 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 -0.03 21 1 0.01 0.36 0.79 0.00 0.01 0.02 0.00 -0.01 -0.02 22 1 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.20 0.44 0.00 -0.01 0.01 0.00 0.01 -0.03 25 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 8 and mass 15.99491 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 8 and mass 15.99491 Molecular mass: 161.08726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2625.365592898.493914745.44571 X 0.99996 0.00870 -0.00001 Y -0.00870 0.99996 -0.00004 Z 0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03299 0.02988 0.01825 Rotational constants (GHZ): 0.68742 0.62265 0.38031 Zero-point vibrational energy 557354.1 (Joules/Mol) 133.21082 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.34 50.08 61.74 66.91 69.26 (Kelvin) 115.03 125.95 133.86 174.39 209.72 213.87 217.50 218.47 224.77 326.55 342.37 346.06 358.31 367.68 376.42 380.34 423.50 444.45 461.96 478.51 638.34 642.18 667.84 675.76 693.15 703.69 924.42 965.80 972.05 989.75 1011.02 1015.81 1040.72 1060.69 1253.63 1311.21 1359.57 1363.77 1458.83 1514.24 1523.07 1524.47 2407.12 2409.80 2414.64 2419.91 2436.61 2469.71 2476.54 2523.77 4347.02 4360.75 4386.19 4576.06 4628.75 4665.92 4672.69 4690.60 5229.35 5231.63 5238.91 5243.12 5511.01 5546.39 5546.80 5551.88 5552.17 Zero-point correction= 0.212285 (Hartree/Particle) Thermal correction to Energy= 0.233408 Thermal correction to Enthalpy= 0.234353 Thermal correction to Gibbs Free Energy= 0.161631 Sum of electronic and zero-point Energies= -687.563189 Sum of electronic and thermal Energies= -687.542066 Sum of electronic and thermal Enthalpies= -687.541121 Sum of electronic and thermal Free Energies= -687.613843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.466 70.346 153.056 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.139 Rotational 0.889 2.981 31.957 Vibrational 144.689 64.385 79.959 Vibration 1 0.593 1.985 6.342 Vibration 2 0.594 1.983 5.534 Vibration 3 0.595 1.980 5.120 Vibration 4 0.595 1.979 4.961 Vibration 5 0.595 1.978 4.893 Vibration 6 0.600 1.963 3.892 Vibration 7 0.601 1.958 3.714 Vibration 8 0.602 1.954 3.595 Vibration 9 0.609 1.932 3.081 Vibration 10 0.617 1.907 2.727 Vibration 11 0.618 1.904 2.689 Vibration 12 0.619 1.901 2.657 Vibration 13 0.619 1.901 2.649 Vibration 14 0.620 1.896 2.595 Vibration 15 0.651 1.800 1.903 Vibration 16 0.656 1.783 1.818 Vibration 17 0.658 1.778 1.799 Vibration 18 0.662 1.764 1.737 Vibration 19 0.666 1.753 1.692 Vibration 20 0.669 1.743 1.651 Vibration 21 0.671 1.738 1.633 Vibration 22 0.689 1.684 1.449 Vibration 23 0.698 1.657 1.368 Vibration 24 0.707 1.633 1.305 Vibration 25 0.715 1.610 1.248 Vibration 26 0.803 1.375 0.815 Vibration 27 0.806 1.369 0.807 Vibration 28 0.822 1.330 0.754 Vibration 29 0.827 1.317 0.738 Vibration 30 0.838 1.290 0.705 Vibration 31 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.451947D-74 -74.344912 -171.185486 Total V=0 0.199151D+24 23.299183 53.648352 Vib (Bot) 0.261442D-88 -88.582625 -203.969032 Vib (Bot) 1 0.893709D+01 0.951196 2.190210 Vib (Bot) 2 0.594597D+01 0.774222 1.782713 Vib (Bot) 3 0.482018D+01 0.683064 1.572812 Vib (Bot) 4 0.444648D+01 0.648017 1.492113 Vib (Bot) 5 0.429526D+01 0.632990 1.457512 Vib (Bot) 6 0.257595D+01 0.410938 0.946219 Vib (Bot) 7 0.234967D+01 0.371008 0.854277 Vib (Bot) 8 0.220870D+01 0.344136 0.792402 Vib (Bot) 9 0.168555D+01 0.226742 0.522092 Vib (Bot) 10 0.139280D+01 0.143888 0.331315 Vib (Bot) 11 0.136464D+01 0.135018 0.310891 Vib (Bot) 12 0.134089D+01 0.127393 0.293333 Vib (Bot) 13 0.133469D+01 0.125380 0.288698 Vib (Bot) 14 0.129554D+01 0.112450 0.258927 Vib (Bot) 15 0.868939D+00 -0.061011 -0.140482 Vib (Bot) 16 0.824774D+00 -0.083665 -0.192645 Vib (Bot) 17 0.815020D+00 -0.088832 -0.204543 Vib (Bot) 18 0.784066D+00 -0.105648 -0.243263 Vib (Bot) 19 0.761705D+00 -0.118213 -0.272196 Vib (Bot) 20 0.741805D+00 -0.129710 -0.298669 Vib (Bot) 21 0.733179D+00 -0.134790 -0.310365 Vib (Bot) 22 0.648131D+00 -0.188338 -0.433663 Vib (Bot) 23 0.612520D+00 -0.212880 -0.490174 Vib (Bot) 24 0.585097D+00 -0.232772 -0.535978 Vib (Bot) 25 0.560909D+00 -0.251108 -0.578197 Vib (Bot) 26 0.388499D+00 -0.410610 -0.945465 Vib (Bot) 27 0.385351D+00 -0.414144 -0.953602 Vib (Bot) 28 0.365163D+00 -0.437513 -1.007410 Vib (Bot) 29 0.359222D+00 -0.444637 -1.023815 Vib (Bot) 30 0.346628D+00 -0.460137 -1.059503 Vib (Bot) 31 0.339280D+00 -0.469442 -1.080930 Vib (V=0) 0.115205D+10 9.061470 20.864807 Vib (V=0) 1 0.945107D+01 0.975481 2.246127 Vib (V=0) 2 0.646695D+01 0.810700 1.866705 Vib (V=0) 3 0.534605D+01 0.728033 1.676358 Vib (V=0) 4 0.497451D+01 0.696750 1.604326 Vib (V=0) 5 0.482427D+01 0.683431 1.573659 Vib (V=0) 6 0.312403D+01 0.494715 1.139124 Vib (V=0) 7 0.290228D+01 0.462740 1.065498 Vib (V=0) 8 0.276458D+01 0.441630 1.016890 Vib (V=0) 9 0.225815D+01 0.353752 0.814544 Vib (V=0) 10 0.197983D+01 0.296627 0.683009 Vib (V=0) 11 0.195336D+01 0.290781 0.669549 Vib (V=0) 12 0.193108D+01 0.285800 0.658079 Vib (V=0) 13 0.192527D+01 0.284492 0.655066 Vib (V=0) 14 0.188868D+01 0.276157 0.635876 Vib (V=0) 15 0.150252D+01 0.176821 0.407147 Vib (V=0) 16 0.146450D+01 0.165688 0.381511 Vib (V=0) 17 0.145617D+01 0.163212 0.375808 Vib (V=0) 18 0.142992D+01 0.155313 0.357621 Vib (V=0) 19 0.141115D+01 0.149573 0.344405 Vib (V=0) 20 0.139458D+01 0.144444 0.332594 Vib (V=0) 21 0.138744D+01 0.142215 0.327461 Vib (V=0) 22 0.131858D+01 0.120106 0.276555 Vib (V=0) 23 0.129068D+01 0.110820 0.255172 Vib (V=0) 24 0.126964D+01 0.103679 0.238730 Vib (V=0) 25 0.125141D+01 0.097400 0.224272 Vib (V=0) 26 0.113319D+01 0.054303 0.125038 Vib (V=0) 27 0.113126D+01 0.053564 0.123336 Vib (V=0) 28 0.111915D+01 0.048888 0.112568 Vib (V=0) 29 0.111566D+01 0.047533 0.109448 Vib (V=0) 30 0.110840D+01 0.044697 0.102918 Vib (V=0) 31 0.110424D+01 0.043065 0.099161 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803613D+08 7.905047 18.202043 Rotational 0.215113D+07 6.332666 14.581502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002385 0.000009096 -0.000000380 2 8 0.000013472 0.000009813 -0.000017997 3 1 -0.000032795 -0.000033589 -0.000002148 4 1 0.000028614 0.000087900 0.000013409 5 8 -0.000020953 -0.000059727 -0.000013788 6 1 -0.000027911 -0.000115878 0.000026118 7 1 0.000054009 -0.000062853 -0.000054803 8 8 -0.000019884 0.000153213 0.000042321 9 1 0.000011332 -0.000030607 0.000012998 10 1 -0.000166187 -0.000011148 0.000017399 11 8 0.000061418 0.000009642 -0.000003515 12 1 0.000132645 -0.000001555 0.000051136 13 1 -0.000032012 0.000031255 0.000035977 14 8 -0.000124135 -0.000022338 -0.000032613 15 1 0.000064719 0.000043011 -0.000058158 16 1 -0.000004061 0.000025060 -0.000004758 17 8 -0.000022556 -0.000032441 0.000049352 18 1 0.000007511 -0.000022452 -0.000015587 19 1 0.000083471 -0.000048532 -0.000043474 20 8 -0.000035350 0.000077181 0.000039775 21 1 0.000007512 -0.000004769 -0.000001652 22 1 0.000010368 0.000012064 -0.000026377 23 8 -0.000014168 -0.000004384 -0.000003696 24 1 -0.000004215 -0.000009423 -0.000000921 25 1 0.000035774 -0.000010513 0.000004375 26 8 -0.000004234 0.000011977 -0.000012989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166187 RMS 0.000047754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067231 RMS 0.000014202 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. Eigenvalues --- 0.00005 0.00005 0.00006 0.00007 0.00013 Eigenvalues --- 0.00013 0.00014 0.00014 0.00020 0.00021 Eigenvalues --- 0.00024 0.00025 0.00262 0.00341 0.00412 Eigenvalues --- 0.00446 0.00505 0.00524 0.00542 0.00549 Eigenvalues --- 0.00588 0.00622 0.00633 0.00706 0.00721 Eigenvalues --- 0.00819 0.00833 0.00922 0.00993 0.01011 Eigenvalues --- 0.01172 0.01513 0.01565 0.01596 0.01936 Eigenvalues --- 0.02038 0.02094 0.02196 0.02244 0.02384 Eigenvalues --- 0.02514 0.02556 0.02575 0.02764 0.02827 Eigenvalues --- 0.02899 0.02938 0.04301 0.04593 0.04703 Eigenvalues --- 0.05818 0.07523 0.07611 0.07894 0.08020 Eigenvalues --- 0.33818 0.34540 0.34777 0.35591 0.41063 Eigenvalues --- 0.41412 0.41424 0.41950 0.47081 0.47292 Eigenvalues --- 0.47460 0.47908 0.52705 0.53457 0.53465 Eigenvalues --- 0.53560 0.535671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 83.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00242046 RMS(Int)= 0.00006189 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81654 0.00000 0.00000 -0.00001 -0.00001 1.81653 R2 3.22071 0.00000 0.00000 -0.00068 -0.00068 3.22003 R3 3.21909 -0.00001 0.00000 0.00096 0.00095 3.22004 R4 3.20391 -0.00003 0.00000 -0.00210 -0.00210 3.20181 R5 3.20317 0.00000 0.00000 -0.00135 -0.00136 3.20181 R6 1.83664 -0.00001 0.00000 -0.00011 -0.00010 1.83653 R7 3.75052 0.00003 0.00000 0.00282 0.00283 3.75335 R8 1.88790 -0.00001 0.00000 0.00006 0.00005 1.88795 R9 3.22644 0.00000 0.00000 0.00000 0.00000 3.22644 R10 1.88807 -0.00001 0.00000 -0.00012 -0.00013 1.88794 R11 1.83638 0.00000 0.00000 0.00014 0.00015 1.83653 R12 3.75740 -0.00001 0.00000 -0.00404 -0.00403 3.75336 R13 3.22690 -0.00002 0.00000 -0.00046 -0.00046 3.22644 R14 1.83730 -0.00001 0.00000 -0.00005 -0.00005 1.83725 R15 3.75091 0.00000 0.00000 0.00060 0.00060 3.75151 R16 1.89007 0.00002 0.00000 0.00026 0.00025 1.89032 R17 3.18927 0.00001 0.00000 -0.00003 -0.00003 3.18925 R18 1.89010 0.00002 0.00000 0.00023 0.00022 1.89032 R19 1.83727 -0.00001 0.00000 -0.00001 -0.00001 1.83726 R20 3.75119 0.00001 0.00000 0.00032 0.00032 3.75151 R21 3.19254 -0.00007 0.00000 -0.00331 -0.00330 3.18924 R22 1.88218 -0.00001 0.00000 0.00002 0.00001 1.88219 R23 1.81526 0.00001 0.00000 0.00001 0.00001 1.81527 R24 1.81523 0.00001 0.00000 0.00003 0.00003 1.81526 R25 1.88171 0.00004 0.00000 0.00048 0.00049 1.88220 R26 1.81596 0.00000 0.00000 0.00001 0.00001 1.81597 R27 1.87882 -0.00002 0.00000 0.00000 0.00000 1.87882 R28 1.81599 0.00000 0.00000 -0.00001 -0.00001 1.81597 R29 1.87879 0.00000 0.00000 0.00002 0.00002 1.87882 A1 1.88641 0.00000 0.00000 -0.00054 -0.00054 1.88587 A2 1.88681 0.00000 0.00000 -0.00094 -0.00094 1.88587 A3 1.87216 0.00000 0.00000 0.00085 0.00086 1.87301 A4 1.87145 0.00000 0.00000 0.00155 0.00156 1.87300 A5 2.50997 0.00000 0.00000 0.00149 0.00148 2.51145 A6 1.48052 0.00001 0.00000 0.00087 0.00086 1.48139 A7 1.47621 -0.00001 0.00000 -0.00074 -0.00073 1.47548 A8 1.47711 -0.00001 0.00000 -0.00162 -0.00162 1.47549 A9 1.48048 0.00001 0.00000 0.00091 0.00089 1.48137 A10 2.53958 0.00000 0.00000 -0.00239 -0.00241 2.53717 A11 2.90303 0.00000 0.00000 -0.00180 -0.00181 2.90122 A12 3.05329 0.00001 0.00000 0.00006 0.00005 3.05334 A13 1.82766 -0.00002 0.00000 -0.00046 -0.00046 1.82720 A14 2.05247 0.00000 0.00000 -0.00086 -0.00084 2.05163 A15 1.83242 0.00002 0.00000 0.00162 0.00161 1.83402 A16 3.05389 0.00000 0.00000 -0.00055 -0.00055 3.05334 A17 2.90106 0.00005 0.00000 0.00017 0.00015 2.90121 A18 1.82845 -0.00005 0.00000 -0.00124 -0.00126 1.82719 A19 1.83290 0.00001 0.00000 0.00116 0.00116 1.83406 A20 2.05044 0.00003 0.00000 0.00120 0.00121 2.05166 A21 2.88592 0.00001 0.00000 -0.00139 -0.00140 2.88453 A22 3.06050 0.00000 0.00000 0.00026 0.00021 3.06071 A23 1.82865 0.00000 0.00000 -0.00021 -0.00020 1.82845 A24 2.06958 0.00001 0.00000 -0.00046 -0.00046 2.06912 A25 1.84704 -0.00001 0.00000 0.00202 0.00199 1.84903 A26 3.06032 0.00001 0.00000 0.00046 0.00042 3.06074 A27 2.88556 0.00001 0.00000 -0.00102 -0.00104 2.88452 A28 1.82870 0.00000 0.00000 -0.00025 -0.00026 1.82844 A29 1.84837 -0.00002 0.00000 0.00067 0.00066 1.84902 A30 2.06959 0.00000 0.00000 -0.00048 -0.00047 2.06912 A31 2.99469 0.00001 0.00000 0.00187 0.00185 2.99654 A32 1.54539 0.00000 0.00000 0.00017 0.00016 1.54555 A33 1.86943 0.00002 0.00000 0.00404 0.00404 1.87347 A34 1.82428 -0.00002 0.00000 0.00012 0.00012 1.82440 A35 2.99637 -0.00002 0.00000 0.00021 0.00020 2.99657 A36 1.86977 0.00001 0.00000 0.00377 0.00377 1.87354 A37 1.54430 0.00001 0.00000 0.00127 0.00127 1.54556 A38 1.82466 -0.00002 0.00000 -0.00026 -0.00026 1.82440 A39 2.99614 0.00000 0.00000 0.00077 0.00077 2.99690 A40 1.79339 -0.00001 0.00000 -0.00077 -0.00077 1.79262 A41 1.55179 -0.00001 0.00000 -0.00066 -0.00066 1.55113 A42 1.82276 0.00000 0.00000 -0.00022 -0.00022 1.82254 A43 2.99697 -0.00003 0.00000 -0.00006 -0.00007 2.99691 A44 1.79096 0.00000 0.00000 0.00168 0.00168 1.79264 A45 1.55060 0.00001 0.00000 0.00054 0.00054 1.55114 A46 1.82246 0.00001 0.00000 0.00008 0.00008 1.82254 D1 -2.99402 0.00000 0.00000 0.02541 0.02541 -2.96861 D2 0.14638 0.00001 0.00000 0.02658 0.02658 0.17296 D3 1.43045 0.00000 0.00000 0.02424 0.02424 1.45468 D4 -1.13739 0.00000 0.00000 0.02680 0.02682 -1.11057 D5 -2.98458 0.00001 0.00000 0.01639 0.01639 -2.96819 D6 0.15821 0.00000 0.00000 0.01522 0.01522 0.17343 D7 -1.12693 0.00000 0.00000 0.01678 0.01679 -1.11014 D8 1.44064 0.00000 0.00000 0.01448 0.01448 1.45512 D9 -2.92382 0.00000 0.00000 0.04633 0.04633 -2.87749 D10 -1.05017 0.00000 0.00000 0.04602 0.04602 -1.00415 D11 1.48632 0.00001 0.00000 0.04780 0.04780 1.53411 D12 0.21678 0.00000 0.00000 0.04733 0.04733 0.26411 D13 -2.92031 0.00000 0.00000 0.04295 0.04295 -2.87736 D14 1.49050 0.00000 0.00000 0.04374 0.04374 1.53425 D15 -1.04626 0.00000 0.00000 0.04224 0.04224 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